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 1seb_1_D DATA FIRST_RESID 2 DATA SEQUENCE SQPDPKPDEL HKSSKFTGLM ENMKVLYDDN HVSAINVKSI DQFLYFDLIY DATA SEQUENCE SIKDTXXXXY DNVRVEFKNK DLADKYKDKY VDVFGANYYY QcYFSKKXXX DATA SEQUENCE XXXXXXXXXK TcMYGGVTEH XXXXXDKYRS ITVRVFEDGK NLLSFDVQTN DATA SEQUENCE KKKVTAQELD YLTRHYLVKN KKLYXXXXXX XETGYIKFIE NENSFWYDMM DATA SEQUENCE PAPGDKFDQS KYLMMYNDNK MVDSKDVKIE VYLT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.660 174.600 0.099 0.000 1.055 2 S CA 0.000 58.255 58.200 0.092 0.000 1.107 2 S CB 0.000 63.243 63.200 0.072 0.000 0.593 3 Q N 4.996 124.873 119.800 0.129 0.000 2.271 3 Q HA 0.339 4.680 4.340 0.001 0.000 0.273 3 Q C -2.393 173.727 176.000 0.200 0.000 1.051 3 Q CA -1.738 54.147 55.803 0.137 0.000 0.901 3 Q CB 0.537 29.343 28.738 0.113 0.000 1.174 3 Q HN 0.313 nan 8.270 nan 0.000 0.385 4 P HA 0.007 nan 4.420 nan 0.000 0.268 4 P C -0.925 176.517 177.300 0.237 0.000 1.205 4 P CA -0.078 63.121 63.100 0.164 0.000 0.771 4 P CB 0.644 32.415 31.700 0.118 0.000 0.858 5 D N 3.336 123.794 120.400 0.097 0.000 2.382 5 D HA 0.111 4.751 4.640 0.001 0.000 0.240 5 D C -1.719 174.471 176.300 -0.183 0.000 1.146 5 D CA -1.026 52.907 54.000 -0.113 0.000 0.897 5 D CB -0.670 40.067 40.800 -0.105 0.000 1.197 5 D HN 0.336 nan 8.370 nan 0.000 0.432 6 P HA 0.041 nan 4.420 nan 0.000 0.260 6 P C -0.503 176.686 177.300 -0.184 0.000 1.172 6 P CA 0.104 62.950 63.100 -0.423 0.000 0.760 6 P CB -0.246 30.904 31.700 -0.917 0.000 0.773 7 K N 6.770 127.134 120.400 -0.061 0.000 2.383 7 K HA 0.160 4.480 4.320 0.001 0.000 0.286 7 K C -1.010 175.564 176.600 -0.045 0.000 1.051 7 K CA -1.297 54.974 56.287 -0.027 0.000 0.974 7 K CB -1.384 31.123 32.500 0.012 0.000 0.968 7 K HN 0.459 nan 8.250 nan 0.000 0.475 8 P HA -0.310 nan 4.420 nan 0.000 0.224 8 P C -0.096 177.193 177.300 -0.017 0.000 1.154 8 P CA 2.075 65.154 63.100 -0.035 0.000 0.868 8 P CB 0.132 31.820 31.700 -0.019 0.000 0.782 9 D N -0.881 119.517 120.400 -0.003 0.000 2.323 9 D HA -0.048 4.592 4.640 0.001 0.000 0.209 9 D C 1.948 178.265 176.300 0.028 0.000 0.973 9 D CA 0.416 54.425 54.000 0.015 0.000 0.874 9 D CB -0.353 40.458 40.800 0.019 0.000 0.930 9 D HN 0.345 nan 8.370 nan 0.000 0.521 10 E N 0.988 121.203 120.200 0.024 0.000 2.005 10 E HA -0.121 4.229 4.350 0.001 0.000 0.198 10 E C 1.485 178.134 176.600 0.081 0.000 1.010 10 E CA 0.704 57.142 56.400 0.064 0.000 0.825 10 E CB -0.540 29.208 29.700 0.081 0.000 0.769 10 E HN 0.328 nan 8.360 nan 0.000 0.456 11 L N 1.651 122.895 121.223 0.034 0.000 2.685 11 L HA 0.035 4.375 4.340 0.001 0.000 0.305 11 L C 0.747 177.681 176.870 0.105 0.000 1.258 11 L CA 1.295 56.180 54.840 0.075 0.000 0.876 11 L CB -1.965 40.123 42.059 0.049 0.000 1.124 11 L HN 0.530 nan 8.230 nan 0.000 0.507 12 H N 1.516 120.670 119.070 0.141 0.000 2.548 12 H HA 0.837 5.393 4.556 0.001 0.000 0.331 12 H C 0.477 175.866 175.328 0.103 0.000 1.093 12 H CA 0.011 56.136 56.048 0.128 0.000 1.367 12 H CB 0.244 30.099 29.762 0.154 0.000 1.455 12 H HN 1.740 nan 8.280 nan 0.000 0.519 13 K N 1.706 122.162 120.400 0.093 0.000 2.263 13 K HA 0.458 4.779 4.320 0.001 0.000 0.272 13 K C 1.370 178.029 176.600 0.098 0.000 1.033 13 K CA -0.072 56.262 56.287 0.078 0.000 0.884 13 K CB 0.165 32.705 32.500 0.068 0.000 1.107 13 K HN 1.090 nan 8.250 nan 0.000 0.460 14 S N 0.563 116.313 115.700 0.083 0.000 2.400 14 S HA -0.181 4.289 4.470 0.001 0.000 0.232 14 S C 2.417 177.109 174.600 0.153 0.000 1.025 14 S CA 1.802 60.071 58.200 0.116 0.000 0.993 14 S CB -0.460 62.784 63.200 0.073 0.000 0.808 14 S HN 1.134 nan 8.310 nan 0.000 0.478 15 S N 1.712 117.471 115.700 0.098 0.000 2.442 15 S HA 0.114 4.584 4.470 0.001 0.000 0.236 15 S C 1.927 176.584 174.600 0.095 0.000 1.007 15 S CA 1.587 59.836 58.200 0.081 0.000 0.965 15 S CB -0.918 62.311 63.200 0.048 0.000 0.773 15 S HN 0.831 nan 8.310 nan 0.000 0.504 16 K N 0.104 120.579 120.400 0.124 0.000 2.444 16 K HA 0.509 4.829 4.320 0.001 0.000 0.193 16 K C 0.143 176.863 176.600 0.199 0.000 1.024 16 K CA -0.101 56.264 56.287 0.129 0.000 1.077 16 K CB -0.675 31.895 32.500 0.116 0.000 0.833 16 K HN 0.522 nan 8.250 nan 0.000 0.517 17 F N 0.152 120.128 119.950 0.043 0.000 2.470 17 F HA 0.465 4.993 4.527 0.001 0.000 0.329 17 F C 1.464 177.286 175.800 0.037 0.000 1.072 17 F CA -0.172 57.857 58.000 0.049 0.000 0.989 17 F CB 2.603 41.632 39.000 0.048 0.000 1.193 17 F HN -0.006 nan 8.300 nan 0.000 0.481 18 T N -0.091 113.930 114.554 -0.887 0.000 3.019 18 T HA 0.346 4.696 4.350 0.001 0.000 0.247 18 T C 0.708 175.006 174.700 -0.670 0.000 0.992 18 T CA 0.449 62.186 62.100 -0.605 0.000 1.036 18 T CB -0.429 68.252 68.868 -0.311 0.000 1.063 18 T HN 0.750 nan 8.240 nan 0.000 0.476 19 G N 2.664 110.862 108.800 -1.003 0.000 2.415 19 G HA2 0.583 4.543 3.960 0.001 0.000 0.317 19 G HA3 0.583 4.543 3.960 0.001 0.000 0.317 19 G C -0.223 174.584 174.900 -0.154 0.000 1.152 19 G CA -0.864 43.974 45.100 -0.438 0.000 0.956 19 G HN 0.662 nan 8.290 nan 0.000 0.458 20 L N 1.925 123.128 121.223 -0.033 0.000 3.419 20 L HA -0.216 4.125 4.340 0.001 0.000 0.579 20 L C 1.722 178.731 176.870 0.232 0.000 1.012 20 L CA -0.196 54.699 54.840 0.093 0.000 1.160 20 L CB -0.455 41.641 42.059 0.061 0.000 1.111 20 L HN 0.740 nan 8.230 nan 0.000 0.659 21 M N 1.168 120.921 119.600 0.254 0.000 2.700 21 M HA -0.086 4.394 4.480 0.001 0.000 0.249 21 M C 1.613 177.898 176.300 -0.024 0.000 1.082 21 M CA 1.590 56.974 55.300 0.139 0.000 1.077 21 M CB -0.181 32.525 32.600 0.177 0.000 1.477 21 M HN 0.516 nan 8.290 nan 0.000 0.529 22 E N 0.295 120.517 120.200 0.037 0.000 2.110 22 E HA -0.145 4.205 4.350 0.001 0.000 0.193 22 E C 1.399 177.988 176.600 -0.019 0.000 0.988 22 E CA 1.185 57.595 56.400 0.017 0.000 0.804 22 E CB -0.121 29.604 29.700 0.041 0.000 0.745 22 E HN 0.522 nan 8.360 nan 0.000 0.458 23 N N -0.458 118.244 118.700 0.004 0.000 2.550 23 N HA -0.097 4.643 4.740 0.001 0.000 0.186 23 N C 1.352 176.830 175.510 -0.053 0.000 1.110 23 N CA 0.612 53.695 53.050 0.056 0.000 0.912 23 N CB 0.064 38.671 38.487 0.201 0.000 0.968 23 N HN 0.284 nan 8.380 nan 0.000 0.448 24 M N 0.933 120.275 119.600 -0.430 0.000 2.412 24 M HA 0.061 4.542 4.480 0.001 0.000 0.263 24 M C 2.167 178.137 176.300 -0.550 0.000 1.122 24 M CA 1.269 56.069 55.300 -0.833 0.000 1.179 24 M CB -0.345 31.462 32.600 -1.323 0.000 1.335 24 M HN -0.070 nan 8.290 nan 0.000 0.465 25 K N 0.393 120.521 120.400 -0.454 0.000 2.063 25 K HA -0.062 4.258 4.320 0.001 0.000 0.208 25 K C 1.928 178.535 176.600 0.011 0.000 1.048 25 K CA 2.243 58.432 56.287 -0.163 0.000 0.928 25 K CB -2.491 30.026 32.500 0.029 0.000 0.713 25 K HN 0.703 nan 8.250 nan 0.000 0.442 26 V N -0.487 119.427 119.914 -0.001 0.000 2.546 26 V HA -0.199 3.921 4.120 0.001 0.000 0.254 26 V C 2.312 178.443 176.094 0.063 0.000 1.076 26 V CA 2.057 64.392 62.300 0.059 0.000 1.087 26 V CB -0.844 31.018 31.823 0.066 0.000 0.674 26 V HN 0.481 nan 8.190 nan 0.000 0.470 27 L N -1.800 119.402 121.223 -0.036 0.000 2.156 27 L HA -0.023 4.317 4.340 0.001 0.000 0.208 27 L C 2.480 179.268 176.870 -0.136 0.000 1.095 27 L CA 1.697 56.433 54.840 -0.173 0.000 0.770 27 L CB -0.569 41.252 42.059 -0.397 0.000 0.914 27 L HN 0.358 nan 8.230 nan 0.000 0.439 28 Y N -0.718 119.766 120.300 0.307 0.000 2.581 28 Y HA 0.114 4.664 4.550 0.001 0.000 0.271 28 Y C 1.589 177.706 175.900 0.363 0.000 1.100 28 Y CA -0.218 58.151 58.100 0.448 0.000 1.281 28 Y CB -0.537 38.081 38.460 0.264 0.000 1.237 28 Y HN 0.061 nan 8.280 nan 0.000 0.514 29 D N 1.654 122.265 120.400 0.352 0.000 2.422 29 D HA 0.349 4.989 4.640 0.001 0.000 0.263 29 D C 0.855 177.317 176.300 0.270 0.000 1.334 29 D CA 0.816 54.949 54.000 0.221 0.000 1.105 29 D CB -1.810 39.077 40.800 0.144 0.000 1.107 29 D HN 0.562 nan 8.370 nan 0.000 0.522 30 D N -0.557 120.085 120.400 0.403 0.000 2.955 30 D HA -0.019 4.621 4.640 0.001 0.000 0.226 30 D C 0.366 176.901 176.300 0.392 0.000 1.178 30 D CA 1.605 55.910 54.000 0.509 0.000 0.808 30 D CB -2.469 38.507 40.800 0.292 0.000 1.099 30 D HN 1.644 nan 8.370 nan 0.000 0.421 31 N N -1.595 117.361 118.700 0.426 0.000 2.491 31 N HA 0.820 5.561 4.740 0.001 0.000 0.274 31 N C -0.441 175.067 175.510 -0.003 0.000 1.023 31 N CA 1.267 54.437 53.050 0.200 0.000 0.902 31 N CB 1.219 39.797 38.487 0.151 0.000 1.267 31 N HN 1.883 nan 8.380 nan 0.000 0.503 32 H N -1.103 117.840 119.070 -0.212 0.000 3.014 32 H HA 0.856 5.412 4.556 0.001 0.000 0.337 32 H C -1.319 173.738 175.328 -0.451 0.000 1.320 32 H CA -0.582 55.108 56.048 -0.597 0.000 1.128 32 H CB 0.910 29.904 29.762 -1.279 0.000 1.862 32 H HN 0.757 nan 8.280 nan 0.000 0.536 33 V N 1.729 121.322 119.914 -0.535 0.000 2.667 33 V HA 0.803 4.923 4.120 0.001 0.000 0.308 33 V C 0.015 175.889 176.094 -0.367 0.000 1.048 33 V CA 0.029 62.142 62.300 -0.312 0.000 0.928 33 V CB 1.294 32.911 31.823 -0.343 0.000 1.004 33 V HN 1.561 nan 8.190 nan 0.000 0.444 34 S N 1.944 117.575 115.700 -0.115 0.000 2.578 34 S HA 0.859 5.329 4.470 0.001 0.000 0.285 34 S C -0.907 173.665 174.600 -0.047 0.000 1.126 34 S CA -0.312 57.794 58.200 -0.158 0.000 0.878 34 S CB 1.453 64.477 63.200 -0.293 0.000 1.091 34 S HN 1.573 nan 8.310 nan 0.000 0.450 35 A N 1.983 124.782 122.820 -0.036 0.000 2.515 35 A HA 0.849 5.170 4.320 0.001 0.000 0.298 35 A C -1.123 176.467 177.584 0.010 0.000 1.059 35 A CA -0.820 51.200 52.037 -0.028 0.000 0.698 35 A CB 1.370 20.345 19.000 -0.042 0.000 1.289 35 A HN 1.332 nan 8.150 nan 0.000 0.404 36 I N 1.663 122.256 120.570 0.038 0.000 2.336 36 I HA 0.358 4.529 4.170 0.001 0.000 0.292 36 I C 0.114 176.316 176.117 0.142 0.000 0.991 36 I CA -0.197 61.157 61.300 0.090 0.000 1.227 36 I CB 0.826 38.871 38.000 0.074 0.000 1.366 36 I HN 0.826 nan 8.210 nan 0.000 0.466 37 N N 5.201 124.061 118.700 0.266 0.000 2.650 37 N HA -0.159 4.581 4.740 0.001 0.000 0.272 37 N C -1.195 174.512 175.510 0.328 0.000 1.058 37 N CA 1.117 54.350 53.050 0.305 0.000 0.765 37 N CB -0.585 37.954 38.487 0.085 0.000 0.902 37 N HN 0.490 nan 8.380 nan 0.000 0.551 38 V N -1.735 118.373 119.914 0.323 0.000 3.074 38 V HA 0.749 4.869 4.120 0.001 0.000 0.314 38 V C 0.361 176.585 176.094 0.216 0.000 1.117 38 V CA -1.032 61.437 62.300 0.281 0.000 1.014 38 V CB 2.353 34.288 31.823 0.186 0.000 1.057 38 V HN 0.284 nan 8.190 nan 0.000 0.438 39 K N 0.570 120.982 120.400 0.021 0.000 2.346 39 K HA 0.665 4.986 4.320 0.001 0.000 0.238 39 K C 0.118 176.729 176.600 0.018 0.000 1.039 39 K CA -0.236 55.984 56.287 -0.111 0.000 0.861 39 K CB 2.234 34.260 32.500 -0.790 0.000 1.278 39 K HN 1.153 nan 8.250 nan 0.000 0.460 40 S N 1.131 116.728 115.700 -0.172 0.000 2.579 40 S HA 0.112 4.583 4.470 0.001 0.000 0.275 40 S C 1.084 175.530 174.600 -0.257 0.000 1.345 40 S CA -0.493 57.436 58.200 -0.451 0.000 1.031 40 S CB 0.377 63.364 63.200 -0.354 0.000 0.892 40 S HN 0.491 nan 8.310 nan 0.000 0.529 41 I N 1.458 121.875 120.570 -0.255 0.000 3.039 41 I HA 0.281 4.451 4.170 0.001 0.000 0.270 41 I C 0.576 176.628 176.117 -0.109 0.000 1.150 41 I CA 0.777 61.997 61.300 -0.134 0.000 1.448 41 I CB -1.612 36.331 38.000 -0.095 0.000 1.197 41 I HN 0.997 nan 8.210 nan 0.000 0.450 42 D N -0.836 119.483 120.400 -0.136 0.000 2.827 42 D HA 0.336 4.976 4.640 0.001 0.000 0.336 42 D C -0.993 175.241 176.300 -0.110 0.000 1.374 42 D CA -0.628 53.319 54.000 -0.089 0.000 0.794 42 D CB 0.738 41.515 40.800 -0.038 0.000 1.364 42 D HN -0.066 nan 8.370 nan 0.000 0.464 43 Q N -0.992 118.773 119.800 -0.057 0.000 2.458 43 Q HA 0.559 4.900 4.340 0.001 0.000 0.282 43 Q C -0.813 175.214 176.000 0.045 0.000 1.106 43 Q CA -0.927 54.841 55.803 -0.058 0.000 0.814 43 Q CB 1.885 30.586 28.738 -0.061 0.000 1.425 43 Q HN 0.451 nan 8.270 nan 0.000 0.437 44 F N 0.239 120.090 119.950 -0.165 0.000 2.287 44 F HA 0.425 4.953 4.527 0.000 0.000 0.276 44 F C -0.319 175.395 175.800 -0.143 0.000 1.047 44 F CA 0.643 58.579 58.000 -0.106 0.000 1.194 44 F CB 0.247 39.193 39.000 -0.091 0.000 1.118 44 F HN 0.400 nan 8.300 nan 0.000 0.556 45 L N -0.241 120.673 121.223 -0.515 0.000 2.304 45 L HA 0.168 4.508 4.340 0.001 0.000 0.268 45 L C 1.118 177.670 176.870 -0.530 0.000 1.010 45 L CA -1.047 53.379 54.840 -0.691 0.000 0.813 45 L CB 1.372 42.767 42.059 -1.107 0.000 1.315 45 L HN 0.358 nan 8.230 nan 0.000 0.445 46 Y N -0.459 119.669 120.300 -0.287 0.000 2.483 46 Y HA -0.159 4.392 4.550 0.001 0.000 0.291 46 Y C 1.252 177.167 175.900 0.025 0.000 1.143 46 Y CA 0.434 58.484 58.100 -0.084 0.000 1.289 46 Y CB -0.893 37.586 38.460 0.032 0.000 0.983 46 Y HN 0.398 nan 8.280 nan 0.000 0.556 47 F N 0.649 120.460 119.950 -0.232 0.000 2.684 47 F HA 0.467 4.994 4.527 0.001 0.000 0.298 47 F C -0.681 175.188 175.800 0.114 0.000 1.120 47 F CA -1.503 56.484 58.000 -0.020 0.000 1.332 47 F CB -0.517 38.400 39.000 -0.138 0.000 0.986 47 F HN 0.116 nan 8.300 nan 0.000 0.524 48 D N -0.102 120.206 120.400 -0.153 0.000 2.636 48 D HA 0.690 5.330 4.640 0.001 0.000 0.275 48 D C -1.340 174.942 176.300 -0.030 0.000 1.130 48 D CA -0.681 53.255 54.000 -0.107 0.000 1.031 48 D CB 1.820 42.423 40.800 -0.328 0.000 1.451 48 D HN 0.113 nan 8.370 nan 0.000 0.505 49 L N -0.151 121.007 121.223 -0.109 0.000 2.482 49 L HA 0.445 4.786 4.340 0.001 0.000 0.263 49 L C -1.162 175.498 176.870 -0.350 0.000 0.957 49 L CA -1.145 53.589 54.840 -0.176 0.000 0.836 49 L CB 2.143 44.158 42.059 -0.073 0.000 1.324 49 L HN 0.427 nan 8.230 nan 0.000 0.406 50 I N 2.429 122.754 120.570 -0.409 0.000 2.330 50 I HA 0.331 4.502 4.170 0.001 0.000 0.289 50 I C -0.550 175.317 176.117 -0.418 0.000 1.001 50 I CA -0.449 60.609 61.300 -0.402 0.000 1.193 50 I CB 0.886 38.697 38.000 -0.314 0.000 1.345 50 I HN 0.390 nan 8.210 nan 0.000 0.461 51 Y N 3.093 123.312 120.300 -0.136 0.000 2.419 51 Y HA 0.166 4.717 4.550 0.001 0.000 0.328 51 Y C 1.494 177.373 175.900 -0.034 0.000 1.162 51 Y CA -0.554 57.505 58.100 -0.068 0.000 1.174 51 Y CB 1.592 40.020 38.460 -0.054 0.000 1.228 51 Y HN 0.598 nan 8.280 nan 0.000 0.473 52 S N 1.644 117.458 115.700 0.190 0.000 2.871 52 S HA 0.157 4.627 4.470 0.001 0.000 0.254 52 S C -0.072 174.588 174.600 0.100 0.000 1.088 52 S CA -0.398 57.870 58.200 0.114 0.000 1.166 52 S CB -1.232 62.025 63.200 0.095 0.000 0.826 52 S HN 0.341 nan 8.310 nan 0.000 0.471 53 I N 1.660 122.304 120.570 0.124 0.000 2.505 53 I HA 0.248 4.419 4.170 0.001 0.000 0.287 53 I C 1.169 177.299 176.117 0.021 0.000 1.104 53 I CA 0.025 61.371 61.300 0.077 0.000 1.387 53 I CB -1.046 37.087 38.000 0.222 0.000 1.404 53 I HN 0.471 nan 8.210 nan 0.000 0.528 54 K N 3.301 123.638 120.400 -0.104 0.000 2.593 54 K HA 0.350 4.670 4.320 0.001 0.000 0.208 54 K C 1.005 177.423 176.600 -0.304 0.000 1.051 54 K CA 0.557 56.772 56.287 -0.121 0.000 1.111 54 K CB -1.053 31.416 32.500 -0.052 0.000 0.849 54 K HN 0.743 nan 8.250 nan 0.000 0.479 55 D N 0.021 119.975 120.400 -0.744 0.000 2.378 55 D HA 0.284 4.925 4.640 0.001 0.000 0.222 55 D C 1.244 177.189 176.300 -0.593 0.000 0.980 55 D CA 1.822 55.293 54.000 -0.882 0.000 0.907 55 D CB -1.091 38.906 40.800 -1.338 0.000 0.899 55 D HN 1.369 nan 8.370 nan 0.000 0.527 62 D N -1.734 118.819 120.400 0.255 0.000 1.832 62 D HA 0.002 4.643 4.640 0.001 0.000 0.054 62 D C -1.075 175.312 176.300 0.144 0.000 1.451 62 D CA -0.187 53.903 54.000 0.151 0.000 0.564 62 D CB -0.117 40.748 40.800 0.108 0.000 3.259 62 D HN 0.344 nan 8.370 nan 0.000 0.191 63 N N 0.065 118.863 118.700 0.163 0.000 2.284 63 N HA 0.620 5.360 4.740 0.001 0.000 0.300 63 N C -1.238 174.338 175.510 0.110 0.000 1.047 63 N CA -0.394 52.743 53.050 0.146 0.000 0.821 63 N CB 3.354 41.971 38.487 0.216 0.000 1.337 63 N HN 0.098 nan 8.380 nan 0.000 0.482 64 V N 1.545 121.443 119.914 -0.027 0.000 2.487 64 V HA 0.371 4.491 4.120 0.001 0.000 0.298 64 V C 0.429 176.297 176.094 -0.376 0.000 1.028 64 V CA -0.855 61.345 62.300 -0.166 0.000 0.860 64 V CB 2.007 33.772 31.823 -0.096 0.000 0.991 64 V HN 0.544 nan 8.190 nan 0.000 0.427 65 R N 3.649 123.758 120.500 -0.651 0.000 2.242 65 R HA 0.476 4.817 4.340 0.001 0.000 0.334 65 R C -1.126 174.903 176.300 -0.451 0.000 1.071 65 R CA -0.229 55.428 56.100 -0.737 0.000 0.922 65 R CB 0.906 30.633 30.300 -0.955 0.000 1.023 65 R HN 0.586 nan 8.270 nan 0.000 0.458 66 V N 4.793 124.502 119.914 -0.343 0.000 2.383 66 V HA 0.229 4.349 4.120 0.001 0.000 0.275 66 V C 0.160 175.916 176.094 -0.563 0.000 1.036 66 V CA -0.390 61.685 62.300 -0.374 0.000 0.889 66 V CB 1.293 33.007 31.823 -0.182 0.000 0.985 66 V HN 0.755 nan 8.190 nan 0.000 0.459 67 E N 3.236 123.109 120.200 -0.545 0.000 2.171 67 E HA 0.620 4.970 4.350 0.001 0.000 0.271 67 E C -1.436 174.972 176.600 -0.319 0.000 0.916 67 E CA -0.480 55.707 56.400 -0.355 0.000 0.774 67 E CB 1.434 31.025 29.700 -0.182 0.000 1.128 67 E HN 0.517 nan 8.360 nan 0.000 0.403 68 F N 1.515 121.610 119.950 0.241 0.000 2.585 68 F HA 0.347 4.875 4.527 0.001 0.000 0.350 68 F C 1.539 177.465 175.800 0.209 0.000 1.074 68 F CA -0.770 57.361 58.000 0.219 0.000 1.032 68 F CB 0.751 39.867 39.000 0.193 0.000 1.330 68 F HN 0.359 nan 8.300 nan 0.000 0.495 69 K N -0.187 120.410 120.400 0.328 0.000 2.137 69 K HA 0.086 4.406 4.320 0.001 0.000 0.202 69 K C -0.122 176.510 176.600 0.054 0.000 1.052 69 K CA 0.870 57.224 56.287 0.112 0.000 0.961 69 K CB 0.112 32.651 32.500 0.065 0.000 0.741 69 K HN 0.541 nan 8.250 nan 0.000 0.452 70 N N -0.122 118.661 118.700 0.138 0.000 2.469 70 N HA 0.033 4.773 4.740 0.001 0.000 0.286 70 N C -0.152 175.493 175.510 0.225 0.000 1.275 70 N CA -0.376 52.748 53.050 0.123 0.000 0.790 70 N CB 1.730 40.261 38.487 0.073 0.000 1.446 70 N HN -0.074 nan 8.380 nan 0.000 0.501 71 K N 0.758 121.317 120.400 0.265 0.000 2.097 71 K HA -0.129 4.192 4.320 0.001 0.000 0.205 71 K C 0.193 176.884 176.600 0.151 0.000 1.050 71 K CA 1.652 58.136 56.287 0.329 0.000 0.938 71 K CB -0.020 32.686 32.500 0.343 0.000 0.718 71 K HN 0.395 nan 8.250 nan 0.000 0.442 72 D N 1.282 121.728 120.400 0.077 0.000 2.127 72 D HA -0.235 4.405 4.640 0.001 0.000 0.190 72 D C 1.880 178.131 176.300 -0.081 0.000 1.000 72 D CA 1.624 55.620 54.000 -0.008 0.000 0.839 72 D CB -0.298 40.493 40.800 -0.016 0.000 0.955 72 D HN 0.169 nan 8.370 nan 0.000 0.446 73 L N 0.154 121.319 121.223 -0.096 0.000 2.129 73 L HA -0.206 4.135 4.340 0.001 0.000 0.212 73 L C 2.366 178.947 176.870 -0.481 0.000 1.087 73 L CA 1.213 55.872 54.840 -0.301 0.000 0.757 73 L CB -0.398 41.466 42.059 -0.324 0.000 0.896 73 L HN 0.073 nan 8.230 nan 0.000 0.434 74 A N -0.843 121.870 122.820 -0.179 0.000 1.970 74 A HA -0.150 4.170 4.320 0.001 0.000 0.216 74 A C 1.909 179.492 177.584 -0.001 0.000 1.170 74 A CA 1.328 53.378 52.037 0.022 0.000 0.645 74 A CB -0.275 18.877 19.000 0.252 0.000 0.816 74 A HN 0.305 nan 8.150 nan 0.000 0.447 75 D N -0.172 120.205 120.400 -0.039 0.000 2.117 75 D HA -0.128 4.512 4.640 0.001 0.000 0.198 75 D C 1.848 178.070 176.300 -0.130 0.000 0.982 75 D CA 1.306 55.274 54.000 -0.053 0.000 0.828 75 D CB -0.205 40.568 40.800 -0.044 0.000 0.967 75 D HN 0.546 nan 8.370 nan 0.000 0.464 76 K N -0.305 119.942 120.400 -0.255 0.000 2.209 76 K HA -0.157 4.163 4.320 0.001 0.000 0.204 76 K C 0.883 177.120 176.600 -0.605 0.000 1.048 76 K CA 1.081 57.090 56.287 -0.463 0.000 0.940 76 K CB 0.069 32.176 32.500 -0.655 0.000 0.729 76 K HN 0.203 nan 8.250 nan 0.000 0.451 77 Y N -0.244 120.013 120.300 -0.072 0.000 2.500 77 Y HA 0.187 4.737 4.550 0.001 0.000 0.246 77 Y C 1.695 177.624 175.900 0.049 0.000 1.146 77 Y CA -0.442 57.669 58.100 0.018 0.000 1.230 77 Y CB 0.307 38.809 38.460 0.070 0.000 1.214 77 Y HN -0.085 nan 8.280 nan 0.000 0.526 78 K N 1.364 121.821 120.400 0.094 0.000 1.988 78 K HA -0.249 4.071 4.320 0.001 0.000 0.221 78 K C 0.317 176.919 176.600 0.003 0.000 1.053 78 K CA 2.714 59.021 56.287 0.035 0.000 0.959 78 K CB -0.321 32.178 32.500 -0.002 0.000 0.728 78 K HN 0.351 nan 8.250 nan 0.000 0.447 79 D N 0.367 120.763 120.400 -0.006 0.000 2.363 79 D HA -0.007 4.633 4.640 0.001 0.000 0.226 79 D C -0.174 176.121 176.300 -0.009 0.000 1.020 79 D CA 0.659 54.646 54.000 -0.022 0.000 0.892 79 D CB 0.227 41.020 40.800 -0.012 0.000 0.900 79 D HN 0.168 nan 8.370 nan 0.000 0.531 80 K N 0.336 120.767 120.400 0.051 0.000 2.110 80 K HA 0.285 4.605 4.320 0.001 0.000 0.263 80 K C -0.782 175.901 176.600 0.138 0.000 0.975 80 K CA -0.789 55.576 56.287 0.130 0.000 0.895 80 K CB 1.138 33.752 32.500 0.192 0.000 1.060 80 K HN -0.037 nan 8.250 nan 0.000 0.448 81 Y N 1.152 121.565 120.300 0.188 0.000 2.402 81 Y HA 0.158 4.709 4.550 0.001 0.000 0.333 81 Y C 0.340 176.446 175.900 0.344 0.000 1.076 81 Y CA -0.147 58.075 58.100 0.202 0.000 1.299 81 Y CB 0.781 39.264 38.460 0.039 0.000 1.197 81 Y HN 0.186 nan 8.280 nan 0.000 0.517 82 V N 2.639 122.793 119.914 0.400 0.000 3.158 82 V HA 0.424 4.544 4.120 0.001 0.000 0.311 82 V C -1.070 175.078 176.094 0.089 0.000 1.181 82 V CA -1.057 61.372 62.300 0.215 0.000 1.054 82 V CB 2.510 34.385 31.823 0.086 0.000 1.085 82 V HN 0.487 nan 8.190 nan 0.000 0.446 83 D N 0.760 121.100 120.400 -0.099 0.000 2.492 83 D HA 0.605 5.246 4.640 0.001 0.000 0.248 83 D C -0.752 175.463 176.300 -0.141 0.000 1.101 83 D CA -0.024 53.913 54.000 -0.105 0.000 0.840 83 D CB 2.044 42.753 40.800 -0.152 0.000 1.209 83 D HN 0.269 nan 8.370 nan 0.000 0.524 84 V N 2.057 121.876 119.914 -0.159 0.000 2.834 84 V HA 0.691 4.812 4.120 0.001 0.000 0.313 84 V C -0.522 175.581 176.094 0.016 0.000 1.060 84 V CA -0.784 61.423 62.300 -0.156 0.000 0.989 84 V CB 1.610 33.244 31.823 -0.315 0.000 1.041 84 V HN 0.469 nan 8.190 nan 0.000 0.459 85 F N 0.821 120.677 119.950 -0.157 0.000 2.652 85 F HA 0.722 5.250 4.527 0.001 0.000 0.320 85 F C -0.102 175.592 175.800 -0.177 0.000 1.115 85 F CA 0.401 58.315 58.000 -0.143 0.000 1.053 85 F CB 1.670 40.608 39.000 -0.102 0.000 1.297 85 F HN 0.945 nan 8.300 nan 0.000 0.471 86 G N 2.322 110.989 108.800 -0.221 0.000 2.325 86 G HA2 0.606 4.567 3.960 0.001 0.000 0.297 86 G HA3 0.606 4.567 3.960 0.001 0.000 0.297 86 G C -2.062 172.650 174.900 -0.313 0.000 1.448 86 G CA -0.261 44.754 45.100 -0.143 0.000 0.838 86 G HN 1.149 nan 8.290 nan 0.000 0.579 87 A N 0.952 123.672 122.820 -0.167 0.000 2.347 87 A HA 0.594 4.915 4.320 0.001 0.000 0.287 87 A C 0.568 178.108 177.584 -0.073 0.000 1.199 87 A CA -0.156 51.785 52.037 -0.161 0.000 0.851 87 A CB -0.269 18.672 19.000 -0.100 0.000 1.118 87 A HN 1.318 nan 8.150 nan 0.000 0.525 88 N N 1.325 119.920 118.700 -0.174 0.000 2.482 88 N HA 0.620 5.360 4.740 0.001 0.000 0.279 88 N C -0.726 174.711 175.510 -0.122 0.000 1.182 88 N CA -0.409 52.514 53.050 -0.210 0.000 0.969 88 N CB 0.647 38.850 38.487 -0.473 0.000 1.201 88 N HN 0.566 nan 8.380 nan 0.000 0.523 89 Y N -3.246 116.854 120.300 -0.333 0.000 2.633 89 Y HA 0.590 5.140 4.550 0.001 0.000 0.339 89 Y C -0.356 175.265 175.900 -0.466 0.000 1.045 89 Y CA -1.142 56.817 58.100 -0.234 0.000 1.098 89 Y CB 0.785 39.200 38.460 -0.075 0.000 1.296 89 Y HN 0.434 nan 8.280 nan 0.000 0.494 90 Y N -0.942 119.357 120.300 -0.002 0.000 2.736 90 Y HA 0.196 4.746 4.550 0.001 0.000 0.272 90 Y C 0.180 176.075 175.900 -0.008 0.000 1.118 90 Y CA -0.103 57.941 58.100 -0.092 0.000 1.248 90 Y CB -0.151 38.286 38.460 -0.039 0.000 1.437 90 Y HN 0.651 nan 8.280 nan 0.000 0.481 91 Y N 3.144 123.531 120.300 0.145 0.000 2.511 91 Y HA 0.114 4.664 4.550 0.000 0.000 0.332 91 Y C 0.678 176.602 175.900 0.040 0.000 1.177 91 Y CA -0.317 57.821 58.100 0.063 0.000 1.422 91 Y CB 0.150 38.659 38.460 0.081 0.000 1.271 91 Y HN 0.320 nan 8.280 nan 0.000 0.550 92 Q N 2.551 121.976 119.800 -0.626 0.000 2.468 92 Q HA -0.276 4.065 4.340 0.001 0.000 0.289 92 Q C -0.899 174.771 176.000 -0.550 0.000 1.299 92 Q CA 0.869 56.228 55.803 -0.740 0.000 0.838 92 Q CB -1.653 26.748 28.738 -0.561 0.000 1.195 92 Q HN 0.658 nan 8.270 nan 0.000 0.456 93 c N 1.409 119.591 118.600 -0.697 0.000 2.264 93 c HA 0.666 5.236 4.570 0.001 0.000 0.322 93 c C -0.737 173.030 174.090 -0.539 0.000 1.210 93 c CA -0.473 55.562 56.329 -0.490 0.000 1.539 93 c CB -0.198 41.997 42.510 -0.525 0.000 2.167 93 c HN 0.339 nan 8.230 nan 0.000 0.463 94 Y N 5.763 126.061 120.300 -0.003 0.000 2.446 94 Y HA 0.838 5.388 4.550 0.001 0.000 0.345 94 Y C 0.003 175.840 175.900 -0.104 0.000 0.984 94 Y CA -0.877 57.161 58.100 -0.103 0.000 1.058 94 Y CB 1.339 39.768 38.460 -0.051 0.000 1.220 94 Y HN 0.761 nan 8.280 nan 0.000 0.455 95 F N -1.346 118.320 119.950 -0.473 0.000 2.799 95 F HA 0.619 5.146 4.527 0.001 0.000 0.316 95 F C -1.428 173.863 175.800 -0.847 0.000 1.155 95 F CA -1.062 56.242 58.000 -1.160 0.000 0.916 95 F CB 1.219 39.840 39.000 -0.632 0.000 1.294 95 F HN 0.311 nan 8.300 nan 0.000 0.447 96 S N 1.212 116.502 115.700 -0.684 0.000 2.519 96 S HA 0.770 5.240 4.470 0.001 0.000 0.309 96 S C -0.812 173.795 174.600 0.012 0.000 1.100 96 S CA -0.101 57.934 58.200 -0.274 0.000 1.059 96 S CB 1.049 64.158 63.200 -0.153 0.000 1.008 96 S HN 1.124 nan 8.310 nan 0.000 0.478 97 K N 2.110 122.520 120.400 0.017 0.000 2.183 97 K HA 0.759 5.079 4.320 0.001 0.000 0.274 97 K C 0.352 176.974 176.600 0.036 0.000 1.009 97 K CA -0.297 56.043 56.287 0.089 0.000 0.888 97 K CB 0.186 32.753 32.500 0.113 0.000 1.078 97 K HN 1.020 nan 8.250 nan 0.000 0.459 112 T N 0.712 115.225 114.554 -0.069 0.000 2.912 112 T HA 0.693 5.043 4.350 0.001 0.000 0.299 112 T C -1.097 173.320 174.700 -0.471 0.000 1.052 112 T CA -0.258 61.547 62.100 -0.492 0.000 0.996 112 T CB 0.818 69.212 68.868 -0.789 0.000 1.070 112 T HN 0.979 nan 8.240 nan 0.000 0.465 113 c N 5.223 123.342 118.600 -0.801 0.000 2.493 113 c HA 0.917 5.488 4.570 0.001 0.000 0.326 113 c C -0.350 173.308 174.090 -0.720 0.000 1.200 113 c CA -0.812 55.034 56.329 -0.804 0.000 1.739 113 c CB 0.482 42.350 42.510 -1.069 0.000 2.300 113 c HN 1.008 nan 8.230 nan 0.000 0.500 114 M N 1.001 120.347 119.600 -0.424 0.000 2.365 114 M HA 0.459 4.939 4.480 0.001 0.000 0.287 114 M C -1.800 174.388 176.300 -0.187 0.000 1.154 114 M CA -0.446 54.752 55.300 -0.170 0.000 0.941 114 M CB 1.110 33.607 32.600 -0.171 0.000 1.704 114 M HN 0.543 nan 8.290 nan 0.000 0.479 115 Y N 1.612 121.941 120.300 0.049 0.000 2.994 115 Y HA 0.476 5.026 4.550 0.000 0.000 0.393 115 Y C 1.278 177.156 175.900 -0.038 0.000 1.118 115 Y CA -0.154 57.932 58.100 -0.023 0.000 1.906 115 Y CB -0.437 38.040 38.460 0.029 0.000 1.925 115 Y HN 0.921 nan 8.280 nan 0.000 0.446 116 G N -0.005 108.771 108.800 -0.040 0.000 2.594 116 G HA2 0.359 4.319 3.960 0.001 0.000 0.243 116 G HA3 0.359 4.319 3.960 0.001 0.000 0.243 116 G C 0.311 175.202 174.900 -0.015 0.000 1.229 116 G CA -0.292 44.779 45.100 -0.048 0.000 0.843 116 G HN 0.518 nan 8.290 nan 0.000 0.578 117 G N -0.622 108.184 108.800 0.009 0.000 2.319 117 G HA2 0.557 4.517 3.960 0.001 0.000 0.308 117 G HA3 0.557 4.517 3.960 0.001 0.000 0.308 117 G C -0.215 174.662 174.900 -0.038 0.000 1.117 117 G CA -0.070 45.046 45.100 0.027 0.000 0.903 117 G HN 1.353 nan 8.290 nan 0.000 0.436 118 V N 1.148 121.002 119.914 -0.100 0.000 2.448 118 V HA 0.890 5.010 4.120 0.001 0.000 0.295 118 V C -0.069 175.801 176.094 -0.374 0.000 1.025 118 V CA -0.739 61.409 62.300 -0.253 0.000 0.859 118 V CB 1.287 32.949 31.823 -0.270 0.000 0.988 118 V HN 0.766 nan 8.190 nan 0.000 0.431 119 T N 1.390 115.810 114.554 -0.222 0.000 2.829 119 T HA 0.563 4.913 4.350 0.001 0.000 0.280 119 T C -0.049 174.586 174.700 -0.109 0.000 0.999 119 T CA -0.448 61.570 62.100 -0.137 0.000 0.983 119 T CB 2.210 71.013 68.868 -0.107 0.000 0.968 119 T HN 0.951 nan 8.240 nan 0.000 0.446 120 E N 1.313 121.526 120.200 0.023 0.000 4.471 120 E HA 0.161 4.512 4.350 0.001 0.000 0.438 120 E C -0.449 176.078 176.600 -0.120 0.000 1.497 120 E CA -0.149 56.311 56.400 0.100 0.000 2.657 120 E CB 0.432 30.260 29.700 0.213 0.000 1.488 120 E HN 0.765 nan 8.360 nan 0.000 0.743 128 K N -2.091 118.317 120.400 0.013 0.000 2.870 128 K HA 0.892 5.212 4.320 0.001 0.000 0.290 128 K C -0.224 176.381 176.600 0.009 0.000 1.070 128 K CA -0.028 56.265 56.287 0.011 0.000 0.843 128 K CB -0.504 32.001 32.500 0.009 0.000 1.475 128 K HN 2.238 nan 8.250 nan 0.000 0.359 129 Y N 0.528 120.832 120.300 0.007 0.000 2.298 129 Y HA 0.878 5.429 4.550 0.001 0.000 0.329 129 Y C 0.612 176.513 175.900 0.002 0.000 1.293 129 Y CA -0.152 57.950 58.100 0.005 0.000 1.388 129 Y CB 0.738 39.200 38.460 0.004 0.000 1.309 129 Y HN 0.916 nan 8.280 nan 0.000 0.544 130 R N 1.277 121.776 120.500 -0.002 0.000 2.535 130 R HA 0.470 4.811 4.340 0.001 0.000 0.274 130 R C -1.231 175.065 176.300 -0.007 0.000 1.090 130 R CA -0.326 55.772 56.100 -0.002 0.000 0.930 130 R CB 2.023 32.325 30.300 0.002 0.000 1.223 130 R HN 0.960 nan 8.270 nan 0.000 0.441 131 S N 3.410 119.105 115.700 -0.008 0.000 2.672 131 S HA 0.651 5.122 4.470 0.001 0.000 0.276 131 S C 0.100 174.699 174.600 -0.001 0.000 1.207 131 S CA -0.597 57.595 58.200 -0.014 0.000 1.002 131 S CB 1.260 64.448 63.200 -0.020 0.000 0.998 131 S HN 0.430 nan 8.310 nan 0.000 0.542 132 I N 0.604 121.175 120.570 0.001 0.000 3.102 132 I HA 0.503 4.673 4.170 0.001 0.000 0.310 132 I C -0.909 175.227 176.117 0.030 0.000 1.246 132 I CA -0.780 60.534 61.300 0.024 0.000 0.979 132 I CB 2.849 40.875 38.000 0.043 0.000 1.267 132 I HN 0.718 nan 8.210 nan 0.000 0.451 133 T N 0.720 115.300 114.554 0.044 0.000 2.933 133 T HA 0.705 5.056 4.350 0.001 0.000 0.305 133 T C -0.522 174.217 174.700 0.065 0.000 1.092 133 T CA -0.742 61.396 62.100 0.064 0.000 1.008 133 T CB 1.894 70.787 68.868 0.041 0.000 1.102 133 T HN 0.582 nan 8.240 nan 0.000 0.469 134 V N -0.979 119.000 119.914 0.109 0.000 3.285 134 V HA 1.090 5.210 4.120 0.001 0.000 0.302 134 V C -0.033 176.084 176.094 0.039 0.000 1.247 134 V CA -0.234 62.095 62.300 0.047 0.000 1.035 134 V CB 0.964 32.800 31.823 0.022 0.000 1.223 134 V HN 1.606 nan 8.190 nan 0.000 0.475 135 R N -1.653 118.857 120.500 0.015 0.000 3.519 135 R HA 0.955 5.296 4.340 0.001 0.000 0.259 135 R C 0.493 176.809 176.300 0.027 0.000 0.988 135 R CA 0.368 56.482 56.100 0.023 0.000 0.836 135 R CB -0.772 29.547 30.300 0.032 0.000 1.632 135 R HN 2.778 nan 8.270 nan 0.000 0.406 136 V N -1.845 118.062 119.914 -0.011 0.000 3.780 136 V HA 0.280 4.401 4.120 0.001 0.000 0.538 136 V C 0.314 176.445 176.094 0.062 0.000 0.682 136 V CA 1.787 64.049 62.300 -0.064 0.000 2.101 136 V CB -1.110 30.545 31.823 -0.281 0.000 2.498 136 V HN 2.686 nan 8.190 nan 0.000 0.519 137 F N -0.161 119.670 119.950 -0.198 0.000 3.132 137 F HA 0.555 5.083 4.527 0.001 0.000 0.331 137 F C -0.043 175.659 175.800 -0.163 0.000 1.108 137 F CA 0.356 58.259 58.000 -0.162 0.000 0.858 137 F CB 0.861 39.784 39.000 -0.128 0.000 1.420 137 F HN 1.401 nan 8.300 nan 0.000 0.454 138 E N 3.230 123.229 120.200 -0.335 0.000 2.396 138 E HA -0.088 4.262 4.350 0.001 0.000 0.348 138 E C 0.176 176.723 176.600 -0.088 0.000 0.669 138 E CA 1.872 58.154 56.400 -0.198 0.000 1.277 138 E CB -0.190 29.533 29.700 0.038 0.000 0.570 138 E HN 0.622 nan 8.360 nan 0.000 0.433 139 D N 2.337 122.657 120.400 -0.134 0.000 4.372 139 D HA -0.252 4.388 4.640 0.001 0.000 0.169 139 D C 0.857 177.078 176.300 -0.131 0.000 0.680 139 D CA 2.411 56.348 54.000 -0.105 0.000 1.152 139 D CB -1.375 39.386 40.800 -0.065 0.000 0.585 139 D HN 0.659 nan 8.370 nan 0.000 0.493 140 G N -0.331 108.405 108.800 -0.107 0.000 4.238 140 G HA2 0.530 4.491 3.960 0.001 0.000 0.292 140 G HA3 0.530 4.491 3.960 0.001 0.000 0.292 140 G C -0.126 174.703 174.900 -0.118 0.000 1.036 140 G CA 0.770 45.783 45.100 -0.145 0.000 0.812 140 G HN 0.584 nan 8.290 nan 0.000 0.489 141 K N 0.729 121.088 120.400 -0.068 0.000 2.201 141 K HA 0.505 4.826 4.320 0.001 0.000 0.278 141 K C -0.090 176.486 176.600 -0.040 0.000 1.027 141 K CA -0.770 55.494 56.287 -0.038 0.000 0.909 141 K CB 0.451 32.955 32.500 0.007 0.000 1.062 141 K HN 0.290 nan 8.250 nan 0.000 0.465 142 N N 1.842 120.504 118.700 -0.064 0.000 2.472 142 N HA 0.446 5.186 4.740 0.001 0.000 0.277 142 N C -0.460 175.004 175.510 -0.077 0.000 1.081 142 N CA -0.193 52.817 53.050 -0.067 0.000 0.973 142 N CB 0.922 39.371 38.487 -0.064 0.000 1.105 142 N HN 0.556 nan 8.380 nan 0.000 0.470 143 L N 0.843 122.010 121.223 -0.093 0.000 3.441 143 L HA 0.499 4.839 4.340 0.001 0.000 0.363 143 L C -1.033 175.751 176.870 -0.144 0.000 1.333 143 L CA -0.043 54.709 54.840 -0.148 0.000 0.926 143 L CB -0.386 41.522 42.059 -0.252 0.000 1.304 143 L HN 0.366 nan 8.230 nan 0.000 0.596 144 L N -0.418 120.759 121.223 -0.078 0.000 2.653 144 L HA 0.774 5.115 4.340 0.001 0.000 0.257 144 L C -0.900 175.974 176.870 0.007 0.000 0.969 144 L CA -0.264 54.550 54.840 -0.043 0.000 0.869 144 L CB 2.494 44.521 42.059 -0.053 0.000 1.439 144 L HN 0.174 nan 8.230 nan 0.000 0.414 145 S N 0.899 116.632 115.700 0.054 0.000 2.667 145 S HA 0.903 5.373 4.470 0.001 0.000 0.292 145 S C -1.691 173.043 174.600 0.223 0.000 1.126 145 S CA -0.322 57.934 58.200 0.093 0.000 0.881 145 S CB 1.953 65.185 63.200 0.053 0.000 1.132 145 S HN 0.408 nan 8.310 nan 0.000 0.492 146 F N 1.738 121.680 119.950 -0.013 0.000 2.703 146 F HA 0.427 4.954 4.527 0.001 0.000 0.308 146 F C -1.917 173.883 175.800 -0.000 0.000 1.126 146 F CA -0.800 57.197 58.000 -0.006 0.000 0.959 146 F CB 1.474 40.469 39.000 -0.008 0.000 1.297 146 F HN 0.675 nan 8.300 nan 0.000 0.441 147 D N 2.661 122.644 120.400 -0.695 0.000 2.185 147 D HA 0.612 5.252 4.640 0.001 0.000 0.247 147 D C -1.467 174.497 176.300 -0.560 0.000 1.027 147 D CA -0.577 53.142 54.000 -0.468 0.000 0.861 147 D CB 2.064 42.681 40.800 -0.306 0.000 1.202 147 D HN 0.370 nan 8.370 nan 0.000 0.453 148 V N 1.819 121.606 119.914 -0.211 0.000 2.674 148 V HA 0.202 4.322 4.120 0.001 0.000 0.279 148 V C -0.599 175.472 176.094 -0.039 0.000 1.051 148 V CA -0.748 61.499 62.300 -0.088 0.000 0.912 148 V CB 0.991 32.843 31.823 0.048 0.000 1.044 148 V HN 0.565 nan 8.190 nan 0.000 0.464 149 Q N 1.849 121.625 119.800 -0.039 0.000 2.204 149 Q HA 0.900 5.241 4.340 0.001 0.000 0.254 149 Q C 0.368 176.355 176.000 -0.021 0.000 0.981 149 Q CA -0.540 55.249 55.803 -0.023 0.000 0.897 149 Q CB 2.510 31.235 28.738 -0.022 0.000 1.273 149 Q HN 0.909 nan 8.270 nan 0.000 0.464 150 T N -2.758 111.785 114.554 -0.018 0.000 2.584 150 T HA 0.540 4.891 4.350 0.001 0.000 0.273 150 T C -0.667 174.025 174.700 -0.012 0.000 0.978 150 T CA -0.817 61.267 62.100 -0.027 0.000 1.159 150 T CB 0.875 69.718 68.868 -0.043 0.000 1.556 150 T HN 0.514 nan 8.240 nan 0.000 0.472 151 N N -0.548 118.142 118.700 -0.017 0.000 3.387 151 N HA 0.621 5.361 4.740 0.001 0.000 0.322 151 N C -0.649 174.856 175.510 -0.008 0.000 1.588 151 N CA -0.583 52.464 53.050 -0.006 0.000 0.778 151 N CB 0.870 39.357 38.487 -0.001 0.000 1.883 151 N HN 1.005 nan 8.380 nan 0.000 0.628 152 K N 0.084 120.485 120.400 0.001 0.000 2.120 152 K HA 0.560 4.880 4.320 0.001 0.000 0.245 152 K C 0.907 177.501 176.600 -0.010 0.000 1.024 152 K CA 0.894 57.185 56.287 0.006 0.000 0.906 152 K CB -0.571 31.943 32.500 0.023 0.000 1.051 152 K HN 0.995 nan 8.250 nan 0.000 0.491 153 K N -2.524 117.878 120.400 0.003 0.000 8.728 153 K HA 0.184 4.504 4.320 0.001 0.000 0.494 153 K C 1.059 177.661 176.600 0.003 0.000 0.410 153 K CA 2.765 59.053 56.287 0.001 0.000 1.951 153 K CB -2.723 29.749 32.500 -0.048 0.000 0.663 153 K HN 2.665 nan 8.250 nan 0.000 0.974 154 K N -1.832 118.559 120.400 -0.014 0.000 3.191 154 K HA 0.700 5.020 4.320 0.001 0.000 0.325 154 K C -0.737 175.849 176.600 -0.024 0.000 1.105 154 K CA 0.184 56.469 56.287 -0.004 0.000 0.843 154 K CB 0.088 32.596 32.500 0.014 0.000 1.452 154 K HN 1.715 nan 8.250 nan 0.000 0.393 155 V N 0.493 120.398 119.914 -0.016 0.000 3.156 155 V HA 0.916 5.036 4.120 0.001 0.000 0.311 155 V C 0.304 176.380 176.094 -0.029 0.000 1.208 155 V CA 0.396 62.672 62.300 -0.040 0.000 1.063 155 V CB 2.297 34.093 31.823 -0.045 0.000 1.098 155 V HN 1.735 nan 8.190 nan 0.000 0.452 156 T N -1.097 113.425 114.554 -0.054 0.000 2.910 156 T HA 0.703 5.053 4.350 0.001 0.000 0.287 156 T C 0.581 175.246 174.700 -0.057 0.000 1.050 156 T CA 0.088 62.162 62.100 -0.044 0.000 1.011 156 T CB 1.809 70.646 68.868 -0.052 0.000 1.195 156 T HN 0.960 nan 8.240 nan 0.000 0.540 157 A N -0.401 122.367 122.820 -0.086 0.000 2.169 157 A HA 0.365 4.685 4.320 0.001 0.000 0.212 157 A C 2.461 180.027 177.584 -0.029 0.000 1.153 157 A CA 1.349 53.215 52.037 -0.286 0.000 0.756 157 A CB -1.316 17.513 19.000 -0.286 0.000 0.813 157 A HN 1.091 nan 8.150 nan 0.000 0.471 158 Q N 0.119 119.882 119.800 -0.062 0.000 2.036 158 Q HA -0.055 4.286 4.340 0.001 0.000 0.195 158 Q C 1.915 177.908 176.000 -0.011 0.000 0.971 158 Q CA 1.577 57.230 55.803 -0.250 0.000 0.826 158 Q CB -0.864 27.588 28.738 -0.477 0.000 0.896 158 Q HN 0.829 nan 8.270 nan 0.000 0.449 159 E N 0.106 120.256 120.200 -0.084 0.000 2.086 159 E HA -0.193 4.157 4.350 0.001 0.000 0.200 159 E C 2.059 178.606 176.600 -0.088 0.000 1.012 159 E CA 1.569 57.743 56.400 -0.377 0.000 0.812 159 E CB -0.254 28.977 29.700 -0.782 0.000 0.743 159 E HN 0.614 nan 8.360 nan 0.000 0.453 160 L N 0.608 121.862 121.223 0.052 0.000 2.027 160 L HA -0.167 4.173 4.340 0.001 0.000 0.206 160 L C 2.553 179.634 176.870 0.352 0.000 1.074 160 L CA 1.289 56.262 54.840 0.221 0.000 0.745 160 L CB -0.549 41.730 42.059 0.367 0.000 0.898 160 L HN 0.213 nan 8.230 nan 0.000 0.433 161 D N -0.698 119.990 120.400 0.479 0.000 2.221 161 D HA -0.251 4.389 4.640 0.001 0.000 0.204 161 D C 1.913 178.461 176.300 0.413 0.000 0.982 161 D CA 1.165 55.473 54.000 0.513 0.000 0.857 161 D CB 0.087 41.282 40.800 0.659 0.000 0.934 161 D HN 0.333 nan 8.370 nan 0.000 0.475 162 Y N 0.817 121.343 120.300 0.377 0.000 2.138 162 Y HA -0.023 4.527 4.550 0.001 0.000 0.286 162 Y C 2.226 178.376 175.900 0.418 0.000 1.115 162 Y CA 1.291 59.696 58.100 0.509 0.000 1.105 162 Y CB -0.656 38.167 38.460 0.605 0.000 1.004 162 Y HN -0.104 nan 8.280 nan 0.000 0.494 163 L N 0.228 121.598 121.223 0.244 0.000 2.137 163 L HA -0.287 4.054 4.340 0.001 0.000 0.213 163 L C 2.545 179.559 176.870 0.240 0.000 1.085 163 L CA 2.101 57.032 54.840 0.150 0.000 0.760 163 L CB -1.219 40.961 42.059 0.202 0.000 0.893 163 L HN 0.486 nan 8.230 nan 0.000 0.434 164 T N -2.779 111.903 114.554 0.212 0.000 2.809 164 T HA -0.125 4.225 4.350 0.001 0.000 0.260 164 T C 1.993 176.637 174.700 -0.093 0.000 1.039 164 T CA 0.585 62.752 62.100 0.112 0.000 1.141 164 T CB -0.221 68.643 68.868 -0.006 0.000 0.869 164 T HN 0.276 nan 8.240 nan 0.000 0.437 165 R N 0.113 120.554 120.500 -0.098 0.000 2.115 165 R HA -0.021 4.320 4.340 0.001 0.000 0.230 165 R C 2.648 178.921 176.300 -0.046 0.000 1.111 165 R CA 1.208 57.213 56.100 -0.159 0.000 0.976 165 R CB -0.753 29.298 30.300 -0.414 0.000 0.870 165 R HN 0.605 nan 8.270 nan 0.000 0.445 166 H N -0.404 118.570 119.070 -0.159 0.000 2.394 166 H HA -0.262 4.294 4.556 0.001 0.000 0.297 166 H C 1.732 177.074 175.328 0.024 0.000 1.113 166 H CA 2.392 58.366 56.048 -0.124 0.000 1.277 166 H CB 0.101 29.668 29.762 -0.326 0.000 1.370 166 H HN 0.445 nan 8.280 nan 0.000 0.506 167 Y N 0.479 120.846 120.300 0.111 0.000 2.509 167 Y HA 0.256 4.806 4.550 0.001 0.000 0.270 167 Y C 2.663 178.552 175.900 -0.018 0.000 1.103 167 Y CA 0.288 58.465 58.100 0.128 0.000 1.278 167 Y CB -0.371 38.410 38.460 0.535 0.000 1.087 167 Y HN 0.163 nan 8.280 nan 0.000 0.542 168 L N -0.583 120.565 121.223 -0.125 0.000 2.179 168 L HA -0.137 4.203 4.340 0.001 0.000 0.208 168 L C 2.405 179.218 176.870 -0.095 0.000 1.096 168 L CA 0.862 55.609 54.840 -0.155 0.000 0.779 168 L CB -0.362 41.562 42.059 -0.225 0.000 0.922 168 L HN 0.374 nan 8.230 nan 0.000 0.443 169 V N 0.162 120.043 119.914 -0.055 0.000 2.307 169 V HA -0.283 3.838 4.120 0.001 0.000 0.245 169 V C 2.545 178.630 176.094 -0.016 0.000 1.045 169 V CA 1.833 64.131 62.300 -0.004 0.000 1.024 169 V CB -0.517 31.368 31.823 0.103 0.000 0.651 169 V HN 0.422 nan 8.190 nan 0.000 0.449 170 K N 0.182 120.558 120.400 -0.041 0.000 2.025 170 K HA -0.161 4.159 4.320 0.001 0.000 0.207 170 K C 1.764 178.358 176.600 -0.010 0.000 1.049 170 K CA 1.724 57.989 56.287 -0.037 0.000 0.933 170 K CB -0.078 32.373 32.500 -0.082 0.000 0.714 170 K HN 0.431 nan 8.250 nan 0.000 0.438 171 N N -0.485 118.212 118.700 -0.003 0.000 2.325 171 N HA -0.026 4.714 4.740 0.001 0.000 0.182 171 N C 0.839 176.345 175.510 -0.007 0.000 1.088 171 N CA 0.869 53.925 53.050 0.009 0.000 0.879 171 N CB 1.209 39.722 38.487 0.043 0.000 0.983 171 N HN 0.196 nan 8.380 nan 0.000 0.471 172 K N 0.016 120.404 120.400 -0.021 0.000 2.553 172 K HA 0.362 4.682 4.320 0.001 0.000 0.205 172 K C 0.586 177.173 176.600 -0.022 0.000 1.168 172 K CA 0.520 56.801 56.287 -0.011 0.000 1.043 172 K CB -0.658 31.843 32.500 0.002 0.000 0.967 172 K HN 0.117 nan 8.250 nan 0.000 0.585 173 K N -0.741 119.641 120.400 -0.030 0.000 3.257 173 K HA -0.028 4.292 4.320 0.001 0.000 0.270 173 K C 1.724 178.269 176.600 -0.091 0.000 0.984 173 K CA 1.845 58.113 56.287 -0.031 0.000 0.739 173 K CB -3.219 29.275 32.500 -0.010 0.000 1.351 173 K HN 1.749 nan 8.250 nan 0.000 0.463 174 L N -2.023 119.097 121.223 -0.172 0.000 2.079 174 L HA 0.260 4.600 4.340 0.001 0.000 0.210 174 L C 1.629 178.146 176.870 -0.589 0.000 1.081 174 L CA 2.263 56.850 54.840 -0.422 0.000 0.752 174 L CB -0.879 40.848 42.059 -0.554 0.000 0.896 174 L HN 1.032 nan 8.230 nan 0.000 0.433 184 T N -1.491 113.030 114.554 -0.054 0.000 2.923 184 T HA 0.831 5.181 4.350 0.001 0.000 0.311 184 T C -0.009 174.661 174.700 -0.051 0.000 1.183 184 T CA -0.396 61.700 62.100 -0.006 0.000 1.020 184 T CB 1.785 70.677 68.868 0.039 0.000 1.165 184 T HN 0.450 nan 8.240 nan 0.000 0.482 185 G N 1.270 110.081 108.800 0.019 0.000 2.696 185 G HA2 0.714 4.674 3.960 0.001 0.000 0.295 185 G HA3 0.714 4.674 3.960 0.001 0.000 0.295 185 G C -1.842 173.145 174.900 0.146 0.000 1.398 185 G CA -1.007 44.071 45.100 -0.038 0.000 0.920 185 G HN 1.482 nan 8.290 nan 0.000 0.492 186 Y N -0.090 120.230 120.300 0.034 0.000 2.409 186 Y HA 0.627 5.178 4.550 0.001 0.000 0.321 186 Y C -1.616 174.262 175.900 -0.037 0.000 1.209 186 Y CA -1.725 56.427 58.100 0.086 0.000 1.086 186 Y CB 0.829 39.371 38.460 0.137 0.000 1.320 186 Y HN 0.678 nan 8.280 nan 0.000 0.440 187 I N 4.102 124.800 120.570 0.213 0.000 2.325 187 I HA 0.686 4.856 4.170 0.001 0.000 0.291 187 I C -0.470 175.578 176.117 -0.115 0.000 1.019 187 I CA -0.326 60.925 61.300 -0.081 0.000 1.302 187 I CB 0.498 38.484 38.000 -0.023 0.000 1.401 187 I HN 0.998 nan 8.210 nan 0.000 0.485 188 K N 7.338 127.458 120.400 -0.467 0.000 2.213 188 K HA 0.449 4.769 4.320 0.001 0.000 0.270 188 K C -1.365 174.848 176.600 -0.644 0.000 1.002 188 K CA -0.287 55.746 56.287 -0.422 0.000 0.868 188 K CB 0.729 32.898 32.500 -0.551 0.000 1.093 188 K HN 0.515 nan 8.250 nan 0.000 0.454 189 F N 2.667 122.253 119.950 -0.606 0.000 2.404 189 F HA 0.441 4.968 4.527 0.001 0.000 0.354 189 F C 0.234 175.748 175.800 -0.477 0.000 1.122 189 F CA -1.245 56.321 58.000 -0.722 0.000 1.080 189 F CB 1.475 39.558 39.000 -1.529 0.000 1.131 189 F HN 0.351 nan 8.300 nan 0.000 0.471 190 I N 3.026 123.527 120.570 -0.114 0.000 2.330 190 I HA 0.491 4.662 4.170 0.001 0.000 0.289 190 I C 0.214 176.363 176.117 0.054 0.000 1.001 190 I CA -0.493 60.795 61.300 -0.020 0.000 1.193 190 I CB 0.205 38.190 38.000 -0.025 0.000 1.345 190 I HN 0.708 nan 8.210 nan 0.000 0.461 191 E N 5.333 125.589 120.200 0.092 0.000 2.672 191 E HA 0.410 4.760 4.350 0.001 0.000 0.235 191 E C 0.589 177.238 176.600 0.081 0.000 0.906 191 E CA -0.431 56.036 56.400 0.112 0.000 0.973 191 E CB 0.402 30.198 29.700 0.160 0.000 1.478 191 E HN 0.538 nan 8.360 nan 0.000 0.430 192 N N 0.492 119.237 118.700 0.075 0.000 2.003 192 N HA -0.141 4.600 4.740 0.001 0.000 0.198 192 N C 1.251 176.795 175.510 0.057 0.000 1.073 192 N CA 2.142 55.227 53.050 0.058 0.000 0.875 192 N CB -0.272 38.246 38.487 0.051 0.000 1.074 192 N HN 0.641 nan 8.380 nan 0.000 0.435 193 E N 0.050 120.286 120.200 0.060 0.000 2.501 193 E HA 0.232 4.582 4.350 0.001 0.000 0.200 193 E C -0.738 175.906 176.600 0.074 0.000 1.016 193 E CA -0.266 56.168 56.400 0.058 0.000 0.921 193 E CB 0.049 29.777 29.700 0.048 0.000 1.034 193 E HN 0.283 nan 8.360 nan 0.000 0.468 194 N N 1.041 119.798 118.700 0.095 0.000 2.399 194 N HA 0.406 5.147 4.740 0.001 0.000 0.295 194 N C -0.896 174.707 175.510 0.155 0.000 1.048 194 N CA -0.546 52.585 53.050 0.136 0.000 0.886 194 N CB 1.827 40.411 38.487 0.162 0.000 1.185 194 N HN -0.008 nan 8.380 nan 0.000 0.487 195 S N 0.143 115.953 115.700 0.183 0.000 2.706 195 S HA 0.597 5.067 4.470 0.001 0.000 0.270 195 S C -0.863 173.867 174.600 0.217 0.000 1.163 195 S CA -1.026 57.253 58.200 0.133 0.000 1.042 195 S CB -0.249 63.002 63.200 0.084 0.000 1.079 195 S HN 0.442 nan 8.310 nan 0.000 0.474 196 F N 0.279 120.270 119.950 0.069 0.000 2.561 196 F HA 0.976 5.503 4.527 0.001 0.000 0.321 196 F C -0.777 175.025 175.800 0.004 0.000 1.065 196 F CA -1.366 56.617 58.000 -0.029 0.000 0.934 196 F CB 1.027 39.917 39.000 -0.184 0.000 1.215 196 F HN 0.740 nan 8.300 nan 0.000 0.471 197 W N 1.750 123.011 121.300 -0.066 0.000 2.915 197 W HA 0.621 5.282 4.660 0.000 0.000 0.337 197 W C -2.743 173.783 176.519 0.011 0.000 1.102 197 W CA -1.427 55.850 57.345 -0.115 0.000 1.224 197 W CB 0.646 30.027 29.460 -0.132 0.000 1.416 197 W HN 0.536 nan 8.180 nan 0.000 0.503 198 Y N 2.586 123.094 120.300 0.347 0.000 2.338 198 Y HA 0.152 4.702 4.550 0.001 0.000 0.328 198 Y C 0.721 176.831 175.900 0.349 0.000 0.965 198 Y CA -1.534 56.671 58.100 0.175 0.000 1.208 198 Y CB 0.358 38.950 38.460 0.219 0.000 1.132 198 Y HN 0.391 nan 8.280 nan 0.000 0.469 199 D N 2.523 123.220 120.400 0.495 0.000 2.461 199 D HA -0.055 4.585 4.640 0.001 0.000 0.231 199 D C 0.667 177.247 176.300 0.466 0.000 1.208 199 D CA 0.808 55.117 54.000 0.516 0.000 0.879 199 D CB 0.821 41.849 40.800 0.380 0.000 1.220 199 D HN 0.613 nan 8.370 nan 0.000 0.480 200 M N 0.720 120.578 119.600 0.430 0.000 2.279 200 M HA 0.146 4.626 4.480 0.001 0.000 0.306 200 M C -0.136 176.396 176.300 0.386 0.000 0.965 200 M CA -0.039 55.515 55.300 0.423 0.000 1.038 200 M CB 0.539 33.295 32.600 0.261 0.000 1.636 200 M HN 0.138 nan 8.290 nan 0.000 0.574 201 M N 2.707 122.485 119.600 0.298 0.000 2.436 201 M HA 0.494 4.974 4.480 0.001 0.000 0.331 201 M C -2.378 173.978 176.300 0.093 0.000 1.135 201 M CA -1.699 53.694 55.300 0.155 0.000 0.987 201 M CB 1.111 33.777 32.600 0.111 0.000 1.687 201 M HN -0.216 nan 8.290 nan 0.000 0.445 202 P HA 0.110 nan 4.420 nan 0.000 0.272 202 P C -0.471 176.832 177.300 0.004 0.000 1.248 202 P CA -0.142 62.829 63.100 -0.216 0.000 0.799 202 P CB 0.239 31.343 31.700 -0.994 0.000 0.997 203 A N 1.503 124.390 122.820 0.111 0.000 2.292 203 A HA 0.314 4.634 4.320 0.001 0.000 0.265 203 A C -1.485 176.226 177.584 0.211 0.000 1.133 203 A CA -0.893 51.241 52.037 0.161 0.000 0.807 203 A CB -1.253 17.847 19.000 0.166 0.000 1.102 203 A HN 0.494 nan 8.150 nan 0.000 0.502 204 P HA 0.148 nan 4.420 nan 0.000 0.258 204 P C 0.358 177.774 177.300 0.193 0.000 1.559 204 P CA 0.824 64.034 63.100 0.183 0.000 0.855 204 P CB -0.237 31.536 31.700 0.122 0.000 1.594 205 G N -0.026 108.942 108.800 0.280 0.000 3.257 205 G HA2 0.306 4.266 3.960 0.001 0.000 0.205 205 G HA3 0.306 4.266 3.960 0.001 0.000 0.205 205 G C -0.056 174.930 174.900 0.144 0.000 1.234 205 G CA -0.249 44.971 45.100 0.200 0.000 0.918 205 G HN -0.152 nan 8.290 nan 0.000 0.602 206 D N -0.360 120.074 120.400 0.058 0.000 2.290 206 D HA 0.116 4.756 4.640 0.001 0.000 0.224 206 D C 0.679 176.983 176.300 0.006 0.000 0.967 206 D CA 0.750 54.697 54.000 -0.089 0.000 0.893 206 D CB 0.271 41.044 40.800 -0.044 0.000 1.037 206 D HN 0.124 nan 8.370 nan 0.000 0.477 207 K N 0.171 120.666 120.400 0.158 0.000 2.172 207 K HA 0.241 4.561 4.320 0.001 0.000 0.276 207 K C -0.917 175.930 176.600 0.411 0.000 1.013 207 K CA -0.599 55.828 56.287 0.234 0.000 0.913 207 K CB 1.157 33.740 32.500 0.138 0.000 1.055 207 K HN -0.129 nan 8.250 nan 0.000 0.461 208 F N 4.163 124.302 119.950 0.315 0.000 2.361 208 F HA 0.160 4.687 4.527 0.000 0.000 0.364 208 F C -0.259 175.603 175.800 0.105 0.000 1.120 208 F CA -1.181 56.927 58.000 0.179 0.000 1.102 208 F CB 0.694 39.737 39.000 0.071 0.000 1.183 208 F HN 0.408 nan 8.300 nan 0.000 0.476 209 D N 6.194 126.329 120.400 -0.443 0.000 2.435 209 D HA 0.046 4.686 4.640 0.001 0.000 0.230 209 D C 0.969 176.836 176.300 -0.722 0.000 1.215 209 D CA 0.332 54.099 54.000 -0.389 0.000 0.947 209 D CB 0.816 41.514 40.800 -0.171 0.000 1.048 209 D HN 0.802 nan 8.370 nan 0.000 0.512 210 Q N 1.189 120.534 119.800 -0.759 0.000 2.096 210 Q HA -0.243 4.097 4.340 0.001 0.000 0.208 210 Q C 2.075 177.775 176.000 -0.501 0.000 0.993 210 Q CA 2.153 57.582 55.803 -0.623 0.000 0.862 210 Q CB -0.126 28.516 28.738 -0.161 0.000 0.915 210 Q HN 0.563 nan 8.270 nan 0.000 0.416 211 S N 0.542 115.891 115.700 -0.586 0.000 2.382 211 S HA -0.168 4.302 4.470 0.001 0.000 0.228 211 S C 1.767 176.175 174.600 -0.319 0.000 1.027 211 S CA 1.062 58.836 58.200 -0.711 0.000 0.991 211 S CB -0.134 62.749 63.200 -0.528 0.000 0.823 211 S HN 0.238 nan 8.310 nan 0.000 0.469 212 K N -0.088 120.139 120.400 -0.290 0.000 1.985 212 K HA -0.103 4.218 4.320 0.001 0.000 0.210 212 K C 2.044 178.450 176.600 -0.323 0.000 1.047 212 K CA 1.651 57.778 56.287 -0.267 0.000 0.932 212 K CB -0.559 31.830 32.500 -0.184 0.000 0.716 212 K HN 0.442 nan 8.250 nan 0.000 0.439 213 Y N 1.977 122.062 120.300 -0.358 0.000 2.014 213 Y HA -0.248 4.302 4.550 0.001 0.000 0.272 213 Y C 1.908 177.596 175.900 -0.355 0.000 1.164 213 Y CA 1.696 59.646 58.100 -0.251 0.000 1.114 213 Y CB -0.424 38.009 38.460 -0.045 0.000 0.961 213 Y HN -0.021 nan 8.280 nan 0.000 0.489 214 L N 0.004 121.128 121.223 -0.166 0.000 2.642 214 L HA -0.206 4.134 4.340 0.001 0.000 0.236 214 L C 2.365 178.870 176.870 -0.608 0.000 1.169 214 L CA 0.917 55.659 54.840 -0.164 0.000 0.851 214 L CB -0.538 41.688 42.059 0.278 0.000 0.968 214 L HN 0.420 nan 8.230 nan 0.000 0.453 215 M N 0.420 119.331 119.600 -1.149 0.000 2.374 215 M HA -0.177 4.303 4.480 0.001 0.000 0.264 215 M C 2.317 178.137 176.300 -0.799 0.000 1.067 215 M CA 1.253 55.614 55.300 -1.565 0.000 1.103 215 M CB -0.010 31.876 32.600 -1.190 0.000 1.402 215 M HN 0.374 nan 8.290 nan 0.000 0.444 216 M N -1.373 117.750 119.600 -0.796 0.000 2.435 216 M HA -0.172 4.308 4.480 0.001 0.000 0.262 216 M C 0.308 176.216 176.300 -0.653 0.000 1.065 216 M CA 1.623 56.457 55.300 -0.777 0.000 1.076 216 M CB -0.840 31.139 32.600 -1.036 0.000 1.403 216 M HN 0.188 nan 8.290 nan 0.000 0.454 217 Y N 1.716 121.812 120.300 -0.340 0.000 2.466 217 Y HA 0.099 4.649 4.550 0.001 0.000 0.272 217 Y C 1.979 177.850 175.900 -0.047 0.000 1.169 217 Y CA 0.122 58.117 58.100 -0.174 0.000 1.285 217 Y CB -1.117 37.313 38.460 -0.050 0.000 1.078 217 Y HN 0.536 nan 8.280 nan 0.000 0.523 218 N N 0.685 119.417 118.700 0.054 0.000 2.348 218 N HA -0.166 4.575 4.740 0.001 0.000 0.185 218 N C -0.232 175.396 175.510 0.197 0.000 1.019 218 N CA 1.226 54.369 53.050 0.155 0.000 0.880 218 N CB -0.729 37.827 38.487 0.116 0.000 0.965 218 N HN 0.374 nan 8.380 nan 0.000 0.437 219 D N -0.094 120.364 120.400 0.097 0.000 2.411 219 D HA 0.018 4.659 4.640 0.001 0.000 0.225 219 D C -0.746 175.623 176.300 0.115 0.000 1.156 219 D CA -0.631 53.422 54.000 0.088 0.000 0.874 219 D CB -0.068 40.731 40.800 -0.001 0.000 1.034 219 D HN -0.039 nan 8.370 nan 0.000 0.502 220 N N 2.351 121.163 118.700 0.186 0.000 2.383 220 N HA -0.084 4.656 4.740 0.001 0.000 0.295 220 N C -0.568 174.985 175.510 0.072 0.000 1.281 220 N CA -0.024 53.126 53.050 0.166 0.000 1.048 220 N CB 0.075 38.681 38.487 0.199 0.000 1.455 220 N HN 0.266 nan 8.380 nan 0.000 0.488 221 K N 3.341 123.762 120.400 0.035 0.000 2.273 221 K HA 0.249 4.569 4.320 0.001 0.000 0.287 221 K C -0.458 176.125 176.600 -0.027 0.000 1.089 221 K CA -0.006 56.255 56.287 -0.044 0.000 0.909 221 K CB 0.225 32.657 32.500 -0.114 0.000 1.123 221 K HN 0.455 nan 8.250 nan 0.000 0.473 222 M N 3.471 123.062 119.600 -0.015 0.000 2.363 222 M HA 0.423 4.903 4.480 0.001 0.000 0.343 222 M C -0.992 175.322 176.300 0.022 0.000 1.165 222 M CA -0.863 54.440 55.300 0.006 0.000 1.046 222 M CB 1.813 34.427 32.600 0.023 0.000 1.648 222 M HN 0.245 nan 8.290 nan 0.000 0.452 223 V N 1.398 121.338 119.914 0.042 0.000 2.962 223 V HA 0.313 4.434 4.120 0.001 0.000 0.313 223 V C -0.984 175.151 176.094 0.068 0.000 1.099 223 V CA -1.031 61.321 62.300 0.087 0.000 0.971 223 V CB 2.572 34.478 31.823 0.138 0.000 1.028 223 V HN 0.711 nan 8.190 nan 0.000 0.430 224 D N 2.273 122.717 120.400 0.074 0.000 2.336 224 D HA 0.138 4.779 4.640 0.001 0.000 0.249 224 D C 1.197 177.531 176.300 0.057 0.000 1.213 224 D CA 0.172 54.205 54.000 0.055 0.000 0.870 224 D CB 1.686 42.517 40.800 0.052 0.000 1.076 224 D HN 0.687 nan 8.370 nan 0.000 0.483 225 S N 3.198 118.923 115.700 0.042 0.000 2.402 225 S HA -0.246 4.224 4.470 0.001 0.000 0.233 225 S C 1.492 176.114 174.600 0.037 0.000 1.030 225 S CA 0.937 59.160 58.200 0.039 0.000 1.003 225 S CB -0.030 63.181 63.200 0.019 0.000 0.813 225 S HN 0.467 nan 8.310 nan 0.000 0.477 226 K N 1.254 121.674 120.400 0.033 0.000 2.148 226 K HA -0.022 4.299 4.320 0.001 0.000 0.204 226 K C 1.749 178.369 176.600 0.032 0.000 1.050 226 K CA 1.476 57.780 56.287 0.029 0.000 0.942 226 K CB -0.452 32.063 32.500 0.025 0.000 0.724 226 K HN 0.736 nan 8.250 nan 0.000 0.446 227 D N 1.023 121.447 120.400 0.041 0.000 2.513 227 D HA 0.161 4.801 4.640 0.001 0.000 0.222 227 D C 0.345 176.675 176.300 0.051 0.000 1.210 227 D CA -0.121 53.904 54.000 0.042 0.000 0.825 227 D CB 0.151 40.976 40.800 0.041 0.000 1.037 227 D HN 0.056 nan 8.370 nan 0.000 0.506 228 V N -1.768 118.183 119.914 0.062 0.000 2.649 228 V HA 0.658 4.779 4.120 0.001 0.000 0.292 228 V C -0.325 175.801 176.094 0.052 0.000 1.055 228 V CA -0.932 61.415 62.300 0.078 0.000 1.023 228 V CB 1.043 32.938 31.823 0.120 0.000 0.992 228 V HN 0.197 nan 8.190 nan 0.000 0.480 229 K N 5.627 126.047 120.400 0.033 0.000 2.502 229 K HA 0.628 4.948 4.320 0.001 0.000 0.254 229 K C -0.620 175.934 176.600 -0.076 0.000 0.947 229 K CA -0.400 55.884 56.287 -0.005 0.000 0.834 229 K CB 2.378 34.878 32.500 0.001 0.000 1.112 229 K HN 0.873 nan 8.250 nan 0.000 0.427 230 I N 0.410 120.906 120.570 -0.124 0.000 2.924 230 I HA 0.639 4.809 4.170 0.001 0.000 0.316 230 I C -0.834 175.124 176.117 -0.265 0.000 1.014 230 I CA -0.086 61.011 61.300 -0.339 0.000 1.106 230 I CB 1.699 39.493 38.000 -0.343 0.000 1.311 230 I HN 0.799 nan 8.210 nan 0.000 0.502 231 E N 4.569 124.535 120.200 -0.391 0.000 2.388 231 E HA 0.527 4.877 4.350 0.001 0.000 0.289 231 E C -1.880 174.512 176.600 -0.346 0.000 0.944 231 E CA -0.595 55.674 56.400 -0.218 0.000 0.792 231 E CB 1.508 31.147 29.700 -0.103 0.000 1.239 231 E HN 0.518 nan 8.360 nan 0.000 0.412 232 V N 3.618 123.471 119.914 -0.101 0.000 2.259 232 V HA 0.321 4.442 4.120 0.001 0.000 0.267 232 V C -0.942 175.190 176.094 0.063 0.000 1.051 232 V CA -0.967 61.260 62.300 -0.122 0.000 0.830 232 V CB -0.415 31.317 31.823 -0.152 0.000 1.080 232 V HN 0.722 nan 8.190 nan 0.000 0.467 233 Y N 5.095 125.132 120.300 -0.438 0.000 2.613 233 Y HA 0.467 5.017 4.550 0.001 0.000 0.354 233 Y C 0.258 175.824 175.900 -0.557 0.000 1.063 233 Y CA -1.246 56.501 58.100 -0.589 0.000 1.384 233 Y CB -0.187 37.675 38.460 -0.996 0.000 1.199 233 Y HN 0.440 nan 8.280 nan 0.000 0.517 234 L N 2.331 123.399 121.223 -0.258 0.000 2.343 234 L HA 0.630 4.970 4.340 0.001 0.000 0.275 234 L C 0.737 177.361 176.870 -0.411 0.000 1.056 234 L CA -0.443 54.192 54.840 -0.342 0.000 0.804 234 L CB 1.405 43.215 42.059 -0.415 0.000 1.203 234 L HN 0.331 nan 8.230 nan 0.000 0.440 235 T N 0.000 114.337 114.554 -0.361 0.000 3.816 235 T HA 0.000 4.350 4.350 0.001 0.000 0.228 235 T CA 0.000 61.912 62.100 -0.314 0.000 1.349 235 T CB 0.000 68.764 68.868 -0.174 0.000 0.612 235 T HN 0.000 nan 8.240 nan 0.000 0.658