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 1d4a_1_A DATA FIRST_RESID 1 DATA SEQUENCE VGRRALIVLA HSERTSFNYA MKEAAAAALK KKGWEVVESD LYAMNFNPII DATA SEQUENCE SRKDITGKLK DPANFQYPAE SVLAYKEGHL SPDIVAEQKK LEAADLVIFQ DATA SEQUENCE FPLQWFGVPA ILKGWFERVF IGEFAYTYAA MYDKGPFRSK KAVLSITTGG DATA SEQUENCE SGSMYSLQGI HGDMNVILWP IQSGILHFCG FQVLEPQLTY SIGHTPADAR DATA SEQUENCE IQILEGWKKR LENIWDETPL YFAPSSLFDL NFQAGFLMKK EVQDEEKNKK DATA SEQUENCE FGLSVGHHLG KSIPTDNQIK ARK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.468 176.094 -1.043 0.000 1.182 1 V CA 0.000 62.066 62.300 -0.391 0.000 1.235 1 V CB 0.000 31.605 31.823 -0.364 0.000 1.184 2 G N 0.068 107.886 108.800 -1.636 0.000 2.739 2 G HA2 0.607 4.356 3.960 -0.352 0.000 0.292 2 G HA3 0.607 4.356 3.960 -0.352 0.000 0.292 2 G C -0.470 173.489 174.900 -1.568 0.000 1.444 2 G CA -0.290 43.881 45.100 -1.549 0.000 1.144 2 G HN 0.745 nan 8.290 nan 0.000 0.550 3 R N 0.753 120.689 120.500 -0.940 0.000 2.334 3 R HA 0.195 4.324 4.340 -0.352 0.000 0.212 3 R C 0.590 176.696 176.300 -0.323 0.000 0.897 3 R CA 0.038 55.656 56.100 -0.804 0.000 1.056 3 R CB 0.647 30.672 30.300 -0.459 0.000 1.046 3 R HN 0.444 nan 8.270 nan 0.000 0.513 4 R N 0.307 120.725 120.500 -0.136 0.000 2.437 4 R HA 0.620 4.748 4.340 -0.352 0.000 0.310 4 R C -0.973 175.516 176.300 0.316 0.000 0.955 4 R CA -0.348 55.830 56.100 0.130 0.000 0.851 4 R CB 2.212 32.532 30.300 0.033 0.000 1.161 4 R HN -0.028 nan 8.270 nan 0.000 0.446 5 A N 3.119 126.105 122.820 0.276 0.000 2.401 5 A HA 0.662 4.770 4.320 -0.352 0.000 0.310 5 A C -1.639 175.953 177.584 0.013 0.000 1.075 5 A CA -0.656 51.449 52.037 0.114 0.000 0.746 5 A CB 1.521 20.454 19.000 -0.113 0.000 1.277 5 A HN 0.546 nan 8.150 nan 0.000 0.425 6 L N 2.202 123.405 121.223 -0.034 0.000 2.362 6 L HA 0.777 4.906 4.340 -0.352 0.000 0.275 6 L C -1.345 175.414 176.870 -0.185 0.000 0.998 6 L CA -0.272 54.521 54.840 -0.078 0.000 0.820 6 L CB 1.321 43.358 42.059 -0.037 0.000 1.270 6 L HN 0.575 nan 8.230 nan 0.000 0.415 7 I N 5.784 126.238 120.570 -0.194 0.000 2.382 7 I HA 0.382 4.341 4.170 -0.352 0.000 0.286 7 I C -0.798 175.146 176.117 -0.289 0.000 1.002 7 I CA -0.849 60.308 61.300 -0.238 0.000 1.135 7 I CB 1.814 39.713 38.000 -0.168 0.000 1.288 7 I HN 0.263 nan 8.210 nan 0.000 0.448 8 V N 7.169 126.821 119.914 -0.436 0.000 2.333 8 V HA 0.309 4.217 4.120 -0.352 0.000 0.274 8 V C -0.167 175.773 176.094 -0.258 0.000 1.028 8 V CA -0.536 61.470 62.300 -0.490 0.000 0.851 8 V CB 1.427 32.735 31.823 -0.857 0.000 1.000 8 V HN 0.430 nan 8.190 nan 0.000 0.456 9 L N 5.114 126.234 121.223 -0.172 0.000 2.317 9 L HA 0.866 4.994 4.340 -0.352 0.000 0.281 9 L C 0.305 177.195 176.870 0.034 0.000 1.024 9 L CA -0.095 54.735 54.840 -0.018 0.000 0.810 9 L CB 1.605 43.680 42.059 0.028 0.000 1.240 9 L HN 0.651 nan 8.230 nan 0.000 0.427 10 A N 4.671 127.580 122.820 0.148 0.000 2.978 10 A HA 0.542 4.650 4.320 -0.352 0.000 0.341 10 A C -1.011 176.785 177.584 0.354 0.000 1.105 10 A CA -0.317 51.843 52.037 0.205 0.000 0.819 10 A CB -0.472 18.576 19.000 0.081 0.000 1.080 10 A HN 0.764 nan 8.150 nan 0.000 0.476 11 H N 0.685 119.932 119.070 0.296 0.000 3.087 11 H HA 0.247 4.590 4.556 -0.356 0.000 0.348 11 H C 0.673 175.908 175.328 -0.155 0.000 1.092 11 H CA 0.294 56.392 56.048 0.083 0.000 1.285 11 H CB 2.374 32.176 29.762 0.067 0.000 1.875 11 H HN 0.450 nan 8.280 nan 0.000 0.512 12 S N 2.485 117.810 115.700 -0.625 0.000 2.489 12 S HA 0.043 4.302 4.470 -0.352 0.000 0.228 12 S C 0.198 174.693 174.600 -0.175 0.000 0.995 12 S CA 0.121 57.881 58.200 -0.733 0.000 0.934 12 S CB 0.334 62.812 63.200 -1.204 0.000 0.771 12 S HN 0.450 nan 8.310 nan 0.000 0.522 13 E N 1.966 122.229 120.200 0.104 0.000 2.156 13 E HA 0.325 4.463 4.350 -0.352 0.000 0.279 13 E C 0.265 176.764 176.600 -0.168 0.000 0.965 13 E CA -0.482 55.904 56.400 -0.023 0.000 0.789 13 E CB 1.320 31.043 29.700 0.038 0.000 1.098 13 E HN 0.366 nan 8.360 nan 0.000 0.397 14 R N 0.369 120.664 120.500 -0.340 0.000 2.280 14 R HA -0.047 4.082 4.340 -0.352 0.000 0.207 14 R C 1.517 177.594 176.300 -0.371 0.000 1.043 14 R CA 0.893 56.536 56.100 -0.761 0.000 1.006 14 R CB -1.286 28.499 30.300 -0.859 0.000 0.885 14 R HN 0.445 nan 8.270 nan 0.000 0.467 15 T N -2.571 111.871 114.554 -0.186 0.000 3.107 15 T HA 0.136 4.275 4.350 -0.352 0.000 0.249 15 T C 0.664 175.330 174.700 -0.055 0.000 1.096 15 T CA -0.089 61.963 62.100 -0.081 0.000 1.012 15 T CB -0.243 68.590 68.868 -0.059 0.000 0.977 15 T HN 0.262 nan 8.240 nan 0.000 0.527 16 S N 0.265 115.887 115.700 -0.129 0.000 2.614 16 S HA 0.412 4.670 4.470 -0.352 0.000 0.265 16 S C 0.626 175.172 174.600 -0.089 0.000 1.303 16 S CA -0.852 57.227 58.200 -0.203 0.000 1.000 16 S CB 0.442 63.168 63.200 -0.790 0.000 0.935 16 S HN 0.150 nan 8.310 nan 0.000 0.551 17 F N 1.606 121.451 119.950 -0.175 0.000 2.293 17 F HA 0.008 4.322 4.527 -0.355 0.000 0.300 17 F C 2.103 177.819 175.800 -0.140 0.000 1.086 17 F CA 1.259 59.187 58.000 -0.121 0.000 1.375 17 F CB -0.472 38.463 39.000 -0.109 0.000 1.045 17 F HN 0.643 nan 8.300 nan 0.000 0.516 18 N N -0.677 117.922 118.700 -0.167 0.000 2.120 18 N HA -0.256 4.273 4.740 -0.352 0.000 0.188 18 N C 1.844 177.242 175.510 -0.187 0.000 1.024 18 N CA 1.460 54.402 53.050 -0.181 0.000 0.852 18 N CB -0.613 37.820 38.487 -0.090 0.000 1.003 18 N HN 0.383 nan 8.380 nan 0.000 0.424 19 Y N 1.799 121.928 120.300 -0.284 0.000 2.224 19 Y HA -0.101 4.238 4.550 -0.353 0.000 0.289 19 Y C 2.343 178.118 175.900 -0.208 0.000 1.146 19 Y CA 1.380 59.364 58.100 -0.195 0.000 1.182 19 Y CB -0.413 37.945 38.460 -0.169 0.000 0.983 19 Y HN 0.042 nan 8.280 nan 0.000 0.524 20 A N -0.113 122.556 122.820 -0.251 0.000 1.933 20 A HA -0.179 3.930 4.320 -0.352 0.000 0.218 20 A C 2.183 179.515 177.584 -0.420 0.000 1.175 20 A CA 1.797 53.625 52.037 -0.348 0.000 0.628 20 A CB -0.601 18.160 19.000 -0.398 0.000 0.814 20 A HN 0.468 nan 8.150 nan 0.000 0.444 21 M N -0.547 118.759 119.600 -0.490 0.000 2.254 21 M HA -0.069 4.199 4.480 -0.352 0.000 0.265 21 M C 2.115 178.351 176.300 -0.106 0.000 1.066 21 M CA 1.350 56.465 55.300 -0.309 0.000 1.123 21 M CB -0.797 31.563 32.600 -0.399 0.000 1.388 21 M HN 0.441 nan 8.290 nan 0.000 0.425 22 K N 0.668 120.936 120.400 -0.220 0.000 2.025 22 K HA -0.156 3.952 4.320 -0.352 0.000 0.207 22 K C 1.660 178.106 176.600 -0.257 0.000 1.049 22 K CA 1.248 57.410 56.287 -0.208 0.000 0.933 22 K CB 0.023 32.348 32.500 -0.291 0.000 0.714 22 K HN 0.198 nan 8.250 nan 0.000 0.438 23 E N 0.540 120.512 120.200 -0.379 0.000 2.077 23 E HA -0.127 4.011 4.350 -0.352 0.000 0.193 23 E C 1.953 178.431 176.600 -0.204 0.000 0.989 23 E CA 1.104 57.315 56.400 -0.315 0.000 0.800 23 E CB -0.282 29.208 29.700 -0.350 0.000 0.746 23 E HN 0.387 nan 8.360 nan 0.000 0.452 24 A N 1.549 124.268 122.820 -0.170 0.000 1.883 24 A HA -0.146 3.962 4.320 -0.352 0.000 0.217 24 A C 2.441 179.909 177.584 -0.193 0.000 1.186 24 A CA 2.326 54.287 52.037 -0.127 0.000 0.624 24 A CB -0.675 18.302 19.000 -0.038 0.000 0.822 24 A HN 0.278 nan 8.150 nan 0.000 0.444 25 A N -0.197 122.507 122.820 -0.192 0.000 1.877 25 A HA 0.136 4.245 4.320 -0.352 0.000 0.216 25 A C 2.531 179.926 177.584 -0.314 0.000 1.186 25 A CA 2.268 54.092 52.037 -0.355 0.000 0.620 25 A CB -1.095 17.798 19.000 -0.178 0.000 0.822 25 A HN 1.125 nan 8.150 nan 0.000 0.443 26 A N -0.293 122.391 122.820 -0.226 0.000 1.933 26 A HA 0.171 4.279 4.320 -0.352 0.000 0.218 26 A C 2.484 179.968 177.584 -0.167 0.000 1.175 26 A CA 2.096 54.018 52.037 -0.191 0.000 0.628 26 A CB -0.942 17.964 19.000 -0.157 0.000 0.814 26 A HN 1.021 nan 8.150 nan 0.000 0.444 27 A N -0.084 122.640 122.820 -0.160 0.000 1.855 27 A HA 0.193 4.301 4.320 -0.352 0.000 0.215 27 A C 2.540 180.042 177.584 -0.135 0.000 1.191 27 A CA 2.065 54.027 52.037 -0.125 0.000 0.613 27 A CB -1.128 17.806 19.000 -0.111 0.000 0.829 27 A HN 1.052 nan 8.150 nan 0.000 0.442 28 A N -0.706 122.000 122.820 -0.189 0.000 1.883 28 A HA -0.043 4.065 4.320 -0.352 0.000 0.217 28 A C 2.054 179.520 177.584 -0.197 0.000 1.186 28 A CA 1.808 53.725 52.037 -0.200 0.000 0.624 28 A CB -0.580 18.247 19.000 -0.289 0.000 0.822 28 A HN 0.391 nan 8.150 nan 0.000 0.444 29 L N -0.154 120.896 121.223 -0.288 0.000 1.994 29 L HA -0.133 3.995 4.340 -0.352 0.000 0.208 29 L C 2.372 179.222 176.870 -0.033 0.000 1.071 29 L CA 2.120 56.759 54.840 -0.335 0.000 0.745 29 L CB -0.871 40.861 42.059 -0.544 0.000 0.892 29 L HN 0.368 nan 8.230 nan 0.000 0.431 30 K N -0.688 119.688 120.400 -0.039 0.000 2.103 30 K HA -0.231 3.877 4.320 -0.352 0.000 0.207 30 K C 2.134 178.753 176.600 0.032 0.000 1.048 30 K CA 1.348 57.648 56.287 0.022 0.000 0.930 30 K CB -0.156 32.335 32.500 -0.016 0.000 0.716 30 K HN 0.174 nan 8.250 nan 0.000 0.444 31 K N 0.898 121.299 120.400 0.001 0.000 2.147 31 K HA -0.095 4.014 4.320 -0.352 0.000 0.205 31 K C 1.103 177.724 176.600 0.035 0.000 1.049 31 K CA 1.061 57.350 56.287 0.003 0.000 0.936 31 K CB 0.293 32.779 32.500 -0.023 0.000 0.722 31 K HN -0.109 nan 8.250 nan 0.000 0.446 32 K N -0.579 119.874 120.400 0.088 0.000 2.437 32 K HA 0.100 4.208 4.320 -0.352 0.000 0.198 32 K C 0.696 177.380 176.600 0.139 0.000 1.024 32 K CA 0.711 57.080 56.287 0.136 0.000 1.148 32 K CB 0.808 33.441 32.500 0.223 0.000 0.860 32 K HN 0.412 nan 8.250 nan 0.000 0.515 33 G N 0.663 109.528 108.800 0.108 0.000 2.157 33 G HA2 -0.214 3.535 3.960 -0.352 0.000 0.239 33 G HA3 -0.214 3.535 3.960 -0.352 0.000 0.239 33 G C -0.384 174.532 174.900 0.025 0.000 0.982 33 G CA -0.280 44.837 45.100 0.028 0.000 0.650 33 G HN 0.194 nan 8.290 nan 0.000 0.527 34 W N 0.816 122.060 121.300 -0.093 0.000 2.237 34 W HA 0.602 5.051 4.660 -0.352 0.000 0.335 34 W C 0.741 177.207 176.519 -0.087 0.000 1.230 34 W CA -0.518 56.764 57.345 -0.105 0.000 1.253 34 W CB 0.602 29.992 29.460 -0.116 0.000 1.129 34 W HN 0.145 nan 8.180 nan 0.000 0.590 35 E N 1.509 121.818 120.200 0.181 0.000 2.146 35 E HA 0.367 4.505 4.350 -0.352 0.000 0.282 35 E C -1.416 175.250 176.600 0.109 0.000 0.989 35 E CA -0.313 56.141 56.400 0.090 0.000 0.799 35 E CB 0.912 30.635 29.700 0.038 0.000 1.088 35 E HN 0.222 nan 8.360 nan 0.000 0.397 36 V N 5.358 125.304 119.914 0.052 0.000 2.384 36 V HA 0.332 4.241 4.120 -0.352 0.000 0.287 36 V C -0.066 176.024 176.094 -0.007 0.000 1.020 36 V CA -0.718 61.587 62.300 0.007 0.000 0.850 36 V CB 1.582 33.378 31.823 -0.046 0.000 0.987 36 V HN 0.478 nan 8.190 nan 0.000 0.436 37 V N 4.544 124.452 119.914 -0.009 0.000 2.815 37 V HA 0.609 4.517 4.120 -0.352 0.000 0.314 37 V C -0.264 175.807 176.094 -0.037 0.000 1.064 37 V CA -0.642 61.654 62.300 -0.007 0.000 0.952 37 V CB 2.339 34.173 31.823 0.018 0.000 1.020 37 V HN 0.973 nan 8.190 nan 0.000 0.439 38 E N 0.890 121.070 120.200 -0.033 0.000 2.369 38 E HA 0.640 4.779 4.350 -0.352 0.000 0.270 38 E C -1.372 175.197 176.600 -0.052 0.000 0.909 38 E CA -0.715 55.647 56.400 -0.063 0.000 0.775 38 E CB 2.258 31.924 29.700 -0.056 0.000 1.270 38 E HN 0.478 nan 8.360 nan 0.000 0.445 39 S N 1.486 117.119 115.700 -0.113 0.000 2.395 39 S HA 0.100 4.358 4.470 -0.352 0.000 0.207 39 S C -1.302 173.202 174.600 -0.159 0.000 1.454 39 S CA -0.622 57.498 58.200 -0.135 0.000 1.211 39 S CB 0.339 63.388 63.200 -0.251 0.000 1.093 39 S HN 0.426 nan 8.310 nan 0.000 0.472 40 D N 3.541 123.913 120.400 -0.045 0.000 2.453 40 D HA 0.196 4.625 4.640 -0.352 0.000 0.223 40 D C 1.290 177.609 176.300 0.031 0.000 1.183 40 D CA -0.335 53.677 54.000 0.020 0.000 0.933 40 D CB 0.360 41.219 40.800 0.098 0.000 1.038 40 D HN 0.392 nan 8.370 nan 0.000 0.513 41 L N 3.057 124.253 121.223 -0.045 0.000 2.043 41 L HA -0.252 3.876 4.340 -0.352 0.000 0.212 41 L C 1.727 178.633 176.870 0.060 0.000 1.075 41 L CA 1.161 55.973 54.840 -0.047 0.000 0.752 41 L CB -0.527 41.408 42.059 -0.207 0.000 0.891 41 L HN 0.454 nan 8.230 nan 0.000 0.432 42 Y N -0.094 120.247 120.300 0.068 0.000 2.242 42 Y HA -0.160 4.177 4.550 -0.354 0.000 0.291 42 Y C 2.655 178.598 175.900 0.072 0.000 1.137 42 Y CA 1.191 59.337 58.100 0.076 0.000 1.181 42 Y CB -0.482 38.015 38.460 0.062 0.000 0.989 42 Y HN 0.107 nan 8.280 nan 0.000 0.527 43 A N -0.307 122.650 122.820 0.229 0.000 1.933 43 A HA -0.195 3.914 4.320 -0.352 0.000 0.218 43 A C 2.079 179.739 177.584 0.128 0.000 1.175 43 A CA 1.741 53.865 52.037 0.147 0.000 0.628 43 A CB -0.691 18.381 19.000 0.121 0.000 0.814 43 A HN 0.460 nan 8.150 nan 0.000 0.444 44 M N -1.341 118.342 119.600 0.137 0.000 2.618 44 M HA 0.040 4.308 4.480 -0.352 0.000 0.240 44 M C 0.742 177.132 176.300 0.150 0.000 1.123 44 M CA 0.563 55.949 55.300 0.144 0.000 1.060 44 M CB -0.193 32.514 32.600 0.178 0.000 1.535 44 M HN 0.532 nan 8.290 nan 0.000 0.507 45 N N 0.800 119.584 118.700 0.139 0.000 2.735 45 N HA -0.241 4.288 4.740 -0.352 0.000 0.248 45 N C -0.575 174.994 175.510 0.098 0.000 1.083 45 N CA 0.103 53.213 53.050 0.101 0.000 0.703 45 N CB -1.441 37.091 38.487 0.074 0.000 1.005 45 N HN 0.336 nan 8.380 nan 0.000 0.550 46 F N 1.478 121.425 119.950 -0.006 0.000 2.629 46 F HA 0.070 4.394 4.527 -0.339 0.000 0.377 46 F C 1.105 176.902 175.800 -0.006 0.000 1.101 46 F CA 0.262 58.271 58.000 0.016 0.000 1.301 46 F CB 0.279 39.303 39.000 0.041 0.000 1.062 46 F HN 0.304 nan 8.300 nan 0.000 0.583 47 N N 7.680 125.839 118.700 -0.901 0.000 2.437 47 N HA 0.228 4.757 4.740 -0.352 0.000 0.243 47 N C -2.066 173.001 175.510 -0.739 0.000 1.041 47 N CA -1.618 51.062 53.050 -0.618 0.000 0.940 47 N CB 0.997 39.216 38.487 -0.447 0.000 1.133 47 N HN 0.359 nan 8.380 nan 0.000 0.506 48 P HA 0.148 nan 4.420 nan 0.000 0.261 48 P C -0.136 177.150 177.300 -0.024 0.000 1.268 48 P CA 0.193 63.298 63.100 0.009 0.000 0.833 48 P CB 0.352 32.118 31.700 0.110 0.000 1.231 49 I N 1.250 121.768 120.570 -0.086 0.000 2.297 49 I HA 0.247 4.206 4.170 -0.352 0.000 0.291 49 I C 0.983 177.054 176.117 -0.076 0.000 1.033 49 I CA -1.035 60.224 61.300 -0.068 0.000 1.253 49 I CB 1.199 39.163 38.000 -0.061 0.000 1.396 49 I HN -0.228 nan 8.210 nan 0.000 0.476 50 I N 6.248 126.754 120.570 -0.107 0.000 2.648 50 I HA 0.030 3.988 4.170 -0.352 0.000 0.284 50 I C 0.638 176.716 176.117 -0.065 0.000 1.153 50 I CA 0.959 62.150 61.300 -0.182 0.000 1.426 50 I CB 0.722 38.420 38.000 -0.502 0.000 1.381 50 I HN 0.798 nan 8.210 nan 0.000 0.571 51 S N 5.715 121.477 115.700 0.103 0.000 2.636 51 S HA 0.336 4.595 4.470 -0.352 0.000 0.266 51 S C 0.451 175.148 174.600 0.162 0.000 1.147 51 S CA -1.089 57.179 58.200 0.113 0.000 0.815 51 S CB 1.297 64.495 63.200 -0.003 0.000 1.119 51 S HN 0.701 nan 8.310 nan 0.000 0.470 52 R N 0.724 121.078 120.500 -0.243 0.000 2.237 52 R HA 0.083 4.211 4.340 -0.352 0.000 0.219 52 R C 1.004 177.229 176.300 -0.124 0.000 1.080 52 R CA 0.745 56.544 56.100 -0.500 0.000 0.995 52 R CB -0.564 29.122 30.300 -1.024 0.000 0.875 52 R HN 0.526 nan 8.270 nan 0.000 0.462 53 K N 0.998 121.360 120.400 -0.063 0.000 2.515 53 K HA -0.056 4.053 4.320 -0.352 0.000 0.196 53 K C 0.456 177.079 176.600 0.038 0.000 1.038 53 K CA 0.710 56.984 56.287 -0.021 0.000 0.967 53 K CB 0.111 32.591 32.500 -0.032 0.000 0.780 53 K HN 0.230 nan 8.250 nan 0.000 0.483 54 D N 0.578 121.047 120.400 0.113 0.000 2.347 54 D HA -0.007 4.421 4.640 -0.352 0.000 0.215 54 D C 0.073 176.442 176.300 0.114 0.000 0.976 54 D CA 0.637 54.724 54.000 0.146 0.000 0.884 54 D CB 0.142 41.122 40.800 0.299 0.000 0.915 54 D HN 0.086 nan 8.370 nan 0.000 0.526 55 I N 0.194 120.828 120.570 0.106 0.000 2.339 55 I HA 0.069 4.028 4.170 -0.352 0.000 0.290 55 I C 1.496 177.660 176.117 0.078 0.000 0.994 55 I CA -0.105 61.270 61.300 0.125 0.000 1.191 55 I CB 2.093 40.186 38.000 0.156 0.000 1.343 55 I HN -0.324 nan 8.210 nan 0.000 0.458 56 T N 3.749 118.358 114.554 0.091 0.000 2.809 56 T HA 0.037 4.175 4.350 -0.352 0.000 0.260 56 T C 1.221 175.874 174.700 -0.079 0.000 1.039 56 T CA 1.090 63.201 62.100 0.019 0.000 1.141 56 T CB -0.183 68.713 68.868 0.047 0.000 0.869 56 T HN 0.779 nan 8.240 nan 0.000 0.437 57 G N 1.369 110.024 108.800 -0.241 0.000 2.479 57 G HA2 0.335 4.083 3.960 -0.352 0.000 0.275 57 G HA3 0.335 4.083 3.960 -0.352 0.000 0.275 57 G C -0.419 174.345 174.900 -0.226 0.000 1.421 57 G CA -0.485 44.354 45.100 -0.436 0.000 1.059 57 G HN 0.202 nan 8.290 nan 0.000 0.535 58 K N -0.790 119.486 120.400 -0.207 0.000 2.144 58 K HA 0.478 4.587 4.320 -0.352 0.000 0.270 58 K C 0.343 176.916 176.600 -0.045 0.000 1.005 58 K CA -0.270 55.961 56.287 -0.092 0.000 0.932 58 K CB 1.247 33.705 32.500 -0.071 0.000 1.021 58 K HN 0.267 nan 8.250 nan 0.000 0.462 59 L N 1.707 122.939 121.223 0.015 0.000 2.475 59 L HA 0.200 4.329 4.340 -0.352 0.000 0.253 59 L C 1.556 178.463 176.870 0.062 0.000 1.198 59 L CA -0.355 54.532 54.840 0.078 0.000 0.814 59 L CB 0.331 42.477 42.059 0.144 0.000 1.134 59 L HN 0.587 nan 8.230 nan 0.000 0.478 60 K N 0.244 120.689 120.400 0.075 0.000 2.067 60 K HA -0.046 4.062 4.320 -0.352 0.000 0.203 60 K C 0.382 177.010 176.600 0.047 0.000 1.048 60 K CA 1.302 57.619 56.287 0.049 0.000 0.954 60 K CB 0.178 32.701 32.500 0.038 0.000 0.737 60 K HN 0.508 nan 8.250 nan 0.000 0.444 61 D N 0.271 120.711 120.400 0.066 0.000 2.443 61 D HA 0.180 4.608 4.640 -0.352 0.000 0.281 61 D C -2.059 174.309 176.300 0.113 0.000 1.210 61 D CA -1.927 52.112 54.000 0.066 0.000 0.875 61 D CB 1.227 42.054 40.800 0.044 0.000 1.125 61 D HN 0.031 nan 8.370 nan 0.000 0.503 62 P HA -0.100 nan 4.420 nan 0.000 0.219 62 P C 1.061 178.420 177.300 0.100 0.000 1.146 62 P CA 0.585 63.750 63.100 0.109 0.000 0.808 62 P CB 0.450 32.181 31.700 0.052 0.000 0.779 63 A N -0.335 122.531 122.820 0.077 0.000 2.072 63 A HA -0.038 4.071 4.320 -0.352 0.000 0.216 63 A C 1.345 178.979 177.584 0.084 0.000 1.156 63 A CA 0.786 52.862 52.037 0.065 0.000 0.701 63 A CB -0.917 18.108 19.000 0.042 0.000 0.816 63 A HN 0.301 nan 8.150 nan 0.000 0.458 64 N N -0.778 117.981 118.700 0.099 0.000 2.841 64 N HA 0.271 4.800 4.740 -0.352 0.000 0.257 64 N C -1.108 174.479 175.510 0.130 0.000 1.396 64 N CA -0.567 52.540 53.050 0.096 0.000 0.823 64 N CB -0.047 38.471 38.487 0.051 0.000 1.162 64 N HN 0.107 nan 8.380 nan 0.000 0.503 65 F N 2.319 122.290 119.950 0.034 0.000 2.506 65 F HA 0.330 4.645 4.527 -0.354 0.000 0.371 65 F C -0.305 175.534 175.800 0.065 0.000 1.078 65 F CA 0.010 58.038 58.000 0.047 0.000 1.195 65 F CB 0.620 39.653 39.000 0.055 0.000 1.099 65 F HN 0.339 nan 8.300 nan 0.000 0.548 66 Q N 7.286 126.702 119.800 -0.641 0.000 2.381 66 Q HA 0.035 4.164 4.340 -0.352 0.000 0.263 66 Q C 0.200 175.759 176.000 -0.736 0.000 1.030 66 Q CA -0.508 55.009 55.803 -0.477 0.000 0.772 66 Q CB 1.341 29.950 28.738 -0.216 0.000 1.232 66 Q HN 0.929 nan 8.270 nan 0.000 0.476 67 Y N 5.732 125.595 120.300 -0.728 0.000 2.081 67 Y HA -0.201 4.136 4.550 -0.355 0.000 0.280 67 Y C -0.838 174.957 175.900 -0.175 0.000 1.163 67 Y CA 2.398 60.234 58.100 -0.440 0.000 1.135 67 Y CB -0.858 37.562 38.460 -0.068 0.000 0.970 67 Y HN 0.502 nan 8.280 nan 0.000 0.498 68 P HA -0.291 nan 4.420 nan 0.000 0.215 68 P C 1.401 178.662 177.300 -0.065 0.000 1.163 68 P CA 2.847 65.981 63.100 0.056 0.000 0.894 68 P CB -0.329 31.443 31.700 0.121 0.000 0.791 69 A N -0.376 122.386 122.820 -0.097 0.000 1.873 69 A HA -0.184 3.924 4.320 -0.352 0.000 0.215 69 A C 2.172 179.685 177.584 -0.117 0.000 1.186 69 A CA 1.413 53.397 52.037 -0.088 0.000 0.616 69 A CB -1.081 17.875 19.000 -0.073 0.000 0.823 69 A HN 0.090 nan 8.150 nan 0.000 0.442 70 E N 0.695 120.781 120.200 -0.191 0.000 2.110 70 E HA -0.152 3.987 4.350 -0.352 0.000 0.193 70 E C 2.444 178.969 176.600 -0.126 0.000 0.988 70 E CA 1.576 57.906 56.400 -0.118 0.000 0.804 70 E CB -0.496 29.151 29.700 -0.087 0.000 0.745 70 E HN 0.774 nan 8.360 nan 0.000 0.458 71 S N 0.581 116.108 115.700 -0.289 0.000 2.387 71 S HA -0.079 4.179 4.470 -0.352 0.000 0.226 71 S C 2.316 176.853 174.600 -0.106 0.000 1.026 71 S CA 1.007 59.040 58.200 -0.279 0.000 0.972 71 S CB -0.619 62.241 63.200 -0.567 0.000 0.814 71 S HN 0.037 nan 8.310 nan 0.000 0.477 72 V N 1.946 121.809 119.914 -0.086 0.000 2.295 72 V HA -0.099 3.809 4.120 -0.352 0.000 0.246 72 V C 2.496 178.590 176.094 -0.000 0.000 1.049 72 V CA 1.741 64.029 62.300 -0.019 0.000 1.024 72 V CB -0.924 30.876 31.823 -0.037 0.000 0.648 72 V HN 0.452 nan 8.190 nan 0.000 0.447 73 L N 0.860 122.060 121.223 -0.038 0.000 2.046 73 L HA -0.098 4.031 4.340 -0.352 0.000 0.208 73 L C 2.418 179.200 176.870 -0.146 0.000 1.077 73 L CA 2.344 57.153 54.840 -0.051 0.000 0.747 73 L CB -0.836 41.218 42.059 -0.009 0.000 0.896 73 L HN 0.229 nan 8.230 nan 0.000 0.432 74 A N -1.629 121.102 122.820 -0.149 0.000 1.969 74 A HA -0.256 3.852 4.320 -0.352 0.000 0.218 74 A C 2.249 179.628 177.584 -0.342 0.000 1.169 74 A CA 1.578 53.387 52.037 -0.381 0.000 0.635 74 A CB -1.065 17.902 19.000 -0.054 0.000 0.810 74 A HN 0.634 nan 8.150 nan 0.000 0.445 75 Y N 0.957 121.120 120.300 -0.229 0.000 2.163 75 Y HA -0.155 4.189 4.550 -0.344 0.000 0.288 75 Y C 2.106 177.902 175.900 -0.172 0.000 1.136 75 Y CA 2.156 60.147 58.100 -0.181 0.000 1.147 75 Y CB -0.280 38.107 38.460 -0.122 0.000 0.987 75 Y HN 0.284 nan 8.280 nan 0.000 0.509 76 K N 0.046 120.241 120.400 -0.342 0.000 2.097 76 K HA -0.134 3.974 4.320 -0.352 0.000 0.205 76 K C 1.636 178.042 176.600 -0.323 0.000 1.050 76 K CA 1.776 57.854 56.287 -0.347 0.000 0.938 76 K CB -0.146 32.268 32.500 -0.144 0.000 0.718 76 K HN 0.462 nan 8.250 nan 0.000 0.442 77 E N -0.276 119.718 120.200 -0.342 0.000 2.489 77 E HA 0.049 4.187 4.350 -0.352 0.000 0.193 77 E C 0.440 176.869 176.600 -0.285 0.000 1.057 77 E CA 0.216 56.449 56.400 -0.279 0.000 0.866 77 E CB 0.534 30.109 29.700 -0.209 0.000 0.916 77 E HN 0.451 nan 8.360 nan 0.000 0.500 78 G N 2.928 111.506 108.800 -0.370 0.000 2.182 78 G HA2 -0.260 3.489 3.960 -0.352 0.000 0.248 78 G HA3 -0.260 3.489 3.960 -0.352 0.000 0.248 78 G C 0.099 174.931 174.900 -0.113 0.000 1.042 78 G CA 0.415 45.376 45.100 -0.232 0.000 0.775 78 G HN 0.632 nan 8.290 nan 0.000 0.501 79 H N -1.885 117.153 119.070 -0.054 0.000 2.624 79 H HA 0.555 4.900 4.556 -0.352 0.000 0.233 79 H C 0.206 175.528 175.328 -0.010 0.000 1.376 79 H CA -0.909 55.123 56.048 -0.028 0.000 1.137 79 H CB -0.019 29.730 29.762 -0.023 0.000 1.867 79 H HN 0.297 nan 8.280 nan 0.000 0.547 80 L N 1.139 122.388 121.223 0.043 0.000 2.399 80 L HA 0.178 4.307 4.340 -0.352 0.000 0.266 80 L C 1.024 177.931 176.870 0.062 0.000 1.114 80 L CA -0.587 54.286 54.840 0.056 0.000 0.804 80 L CB 1.599 43.677 42.059 0.032 0.000 1.146 80 L HN 0.282 nan 8.230 nan 0.000 0.451 81 S N 2.594 118.333 115.700 0.064 0.000 2.558 81 S HA 0.032 4.291 4.470 -0.352 0.000 0.291 81 S C -1.260 173.365 174.600 0.043 0.000 1.306 81 S CA -0.977 57.252 58.200 0.049 0.000 1.056 81 S CB 0.605 63.831 63.200 0.043 0.000 0.836 81 S HN 0.451 nan 8.310 nan 0.000 0.504 82 P HA -0.123 nan 4.420 nan 0.000 0.220 82 P C 0.846 178.179 177.300 0.054 0.000 1.148 82 P CA 1.083 64.206 63.100 0.038 0.000 0.803 82 P CB -0.112 31.608 31.700 0.033 0.000 0.782 83 D N 0.185 120.621 120.400 0.060 0.000 2.183 83 D HA -0.124 4.305 4.640 -0.352 0.000 0.203 83 D C 2.100 178.487 176.300 0.145 0.000 0.969 83 D CA 0.707 54.768 54.000 0.101 0.000 0.842 83 D CB -1.103 39.742 40.800 0.075 0.000 0.957 83 D HN 0.232 nan 8.370 nan 0.000 0.484 84 I N 0.604 121.235 120.570 0.102 0.000 2.202 84 I HA -0.221 3.738 4.170 -0.352 0.000 0.242 84 I C 2.563 178.697 176.117 0.028 0.000 1.091 84 I CA 0.617 61.971 61.300 0.090 0.000 1.368 84 I CB -0.078 37.960 38.000 0.064 0.000 1.058 84 I HN -0.106 nan 8.210 nan 0.000 0.410 85 V N 1.220 121.142 119.914 0.013 0.000 2.392 85 V HA -0.323 3.586 4.120 -0.352 0.000 0.249 85 V C 2.713 178.815 176.094 0.012 0.000 1.059 85 V CA 1.982 64.270 62.300 -0.019 0.000 1.051 85 V CB -1.125 30.696 31.823 -0.004 0.000 0.658 85 V HN 0.504 nan 8.190 nan 0.000 0.455 86 A N -0.413 122.441 122.820 0.058 0.000 1.902 86 A HA -0.198 3.910 4.320 -0.352 0.000 0.217 86 A C 2.219 179.871 177.584 0.112 0.000 1.181 86 A CA 1.662 53.750 52.037 0.084 0.000 0.623 86 A CB -0.387 18.675 19.000 0.104 0.000 0.818 86 A HN 0.517 nan 8.150 nan 0.000 0.443 87 E N 0.095 120.378 120.200 0.137 0.000 2.106 87 E HA -0.180 3.958 4.350 -0.352 0.000 0.192 87 E C 2.174 178.871 176.600 0.162 0.000 0.984 87 E CA 1.259 57.775 56.400 0.193 0.000 0.806 87 E CB -0.465 29.341 29.700 0.177 0.000 0.750 87 E HN 0.787 nan 8.360 nan 0.000 0.458 88 Q N 0.497 120.315 119.800 0.029 0.000 2.167 88 Q HA -0.089 4.039 4.340 -0.352 0.000 0.202 88 Q C 2.083 178.160 176.000 0.129 0.000 0.970 88 Q CA 0.961 56.737 55.803 -0.045 0.000 0.855 88 Q CB -0.072 28.274 28.738 -0.653 0.000 0.911 88 Q HN 0.196 nan 8.270 nan 0.000 0.438 89 K N 0.861 121.314 120.400 0.088 0.000 2.097 89 K HA -0.105 4.004 4.320 -0.352 0.000 0.205 89 K C 1.955 178.638 176.600 0.138 0.000 1.050 89 K CA 0.919 57.274 56.287 0.114 0.000 0.938 89 K CB 0.035 32.582 32.500 0.078 0.000 0.718 89 K HN 0.104 nan 8.250 nan 0.000 0.442 90 K N 0.952 121.442 120.400 0.149 0.000 2.057 90 K HA -0.068 4.040 4.320 -0.352 0.000 0.206 90 K C 2.164 178.861 176.600 0.161 0.000 1.050 90 K CA 0.873 57.247 56.287 0.145 0.000 0.935 90 K CB -0.092 32.504 32.500 0.159 0.000 0.715 90 K HN 0.065 nan 8.250 nan 0.000 0.439 91 L N 1.284 122.642 121.223 0.224 0.000 2.017 91 L HA -0.228 3.900 4.340 -0.352 0.000 0.208 91 L C 2.266 179.180 176.870 0.073 0.000 1.073 91 L CA 1.479 56.425 54.840 0.177 0.000 0.745 91 L CB -0.222 41.999 42.059 0.270 0.000 0.894 91 L HN 0.265 nan 8.230 nan 0.000 0.432 92 E N -0.434 119.877 120.200 0.185 0.000 2.118 92 E HA -0.247 3.892 4.350 -0.352 0.000 0.195 92 E C 2.087 178.745 176.600 0.097 0.000 0.992 92 E CA 1.209 57.706 56.400 0.161 0.000 0.804 92 E CB -0.138 29.708 29.700 0.243 0.000 0.741 92 E HN 0.538 nan 8.360 nan 0.000 0.458 93 A N 1.048 123.926 122.820 0.095 0.000 2.067 93 A HA 0.194 4.302 4.320 -0.352 0.000 0.217 93 A C 1.257 178.878 177.584 0.061 0.000 1.156 93 A CA 0.657 52.735 52.037 0.069 0.000 0.683 93 A CB -0.019 19.020 19.000 0.065 0.000 0.808 93 A HN 0.213 nan 8.150 nan 0.000 0.455 94 A N -0.072 122.793 122.820 0.075 0.000 2.354 94 A HA 0.467 4.576 4.320 -0.352 0.000 0.269 94 A C 0.341 178.004 177.584 0.131 0.000 1.109 94 A CA -0.193 51.903 52.037 0.098 0.000 0.800 94 A CB 0.378 19.441 19.000 0.106 0.000 1.045 94 A HN 0.302 nan 8.150 nan 0.000 0.489 95 D N 0.421 120.920 120.400 0.165 0.000 2.338 95 D HA 0.080 4.508 4.640 -0.352 0.000 0.224 95 D C -0.010 176.602 176.300 0.520 0.000 0.967 95 D CA 0.840 54.986 54.000 0.243 0.000 0.896 95 D CB 0.224 40.952 40.800 -0.119 0.000 1.028 95 D HN 0.378 nan 8.370 nan 0.000 0.493 96 L N 1.149 122.646 121.223 0.456 0.000 2.346 96 L HA 0.402 4.530 4.340 -0.352 0.000 0.276 96 L C -1.279 175.691 176.870 0.167 0.000 1.006 96 L CA -0.627 54.471 54.840 0.429 0.000 0.817 96 L CB 2.249 44.551 42.059 0.404 0.000 1.272 96 L HN -0.335 nan 8.230 nan 0.000 0.421 97 V N 6.416 126.376 119.914 0.077 0.000 2.483 97 V HA 0.488 4.396 4.120 -0.352 0.000 0.297 97 V C -0.139 175.791 176.094 -0.273 0.000 1.027 97 V CA -0.417 61.790 62.300 -0.155 0.000 0.855 97 V CB 1.511 33.220 31.823 -0.191 0.000 0.995 97 V HN 0.610 nan 8.190 nan 0.000 0.424 98 I N 4.864 125.233 120.570 -0.335 0.000 2.377 98 I HA 0.481 4.439 4.170 -0.352 0.000 0.293 98 I C -1.015 174.867 176.117 -0.391 0.000 0.987 98 I CA -0.276 60.903 61.300 -0.201 0.000 1.185 98 I CB 1.558 39.532 38.000 -0.042 0.000 1.341 98 I HN 0.427 nan 8.210 nan 0.000 0.455 99 F N 4.571 124.540 119.950 0.032 0.000 2.375 99 F HA 0.365 4.940 4.527 0.079 0.000 0.361 99 F C 0.235 176.105 175.800 0.116 0.000 1.117 99 F CA -0.652 57.389 58.000 0.069 0.000 1.037 99 F CB 1.324 40.431 39.000 0.178 0.000 1.192 99 F HN 0.363 nan 8.300 nan 0.000 0.452 100 Q N 5.637 125.556 119.800 0.198 0.000 2.347 100 Q HA 0.651 4.779 4.340 -0.352 0.000 0.262 100 Q C -1.427 174.695 176.000 0.205 0.000 0.980 100 Q CA -0.451 55.383 55.803 0.052 0.000 0.867 100 Q CB 0.797 29.519 28.738 -0.026 0.000 1.242 100 Q HN 0.497 nan 8.270 nan 0.000 0.453 101 F N 1.700 121.646 119.950 -0.008 0.000 2.719 101 F HA 0.775 5.065 4.527 -0.395 0.000 0.309 101 F C -3.020 172.789 175.800 0.016 0.000 1.138 101 F CA -2.293 55.727 58.000 0.032 0.000 0.943 101 F CB 1.027 40.042 39.000 0.026 0.000 1.304 101 F HN 0.306 nan 8.300 nan 0.000 0.445 102 P HA 0.289 nan 4.420 nan 0.000 0.288 102 P C -0.949 176.463 177.300 0.186 0.000 1.267 102 P CA -0.225 62.929 63.100 0.090 0.000 0.815 102 P CB 2.223 34.008 31.700 0.142 0.000 0.989 103 L N 3.536 124.777 121.223 0.031 0.000 2.462 103 L HA 0.097 4.226 4.340 -0.352 0.000 0.272 103 L C 0.090 177.001 176.870 0.069 0.000 1.166 103 L CA 1.027 55.922 54.840 0.091 0.000 0.880 103 L CB -0.256 41.743 42.059 -0.100 0.000 1.142 103 L HN 0.317 nan 8.230 nan 0.000 0.473 104 Q N 4.963 124.844 119.800 0.134 0.000 2.309 104 Q HA 0.191 4.319 4.340 -0.352 0.000 0.270 104 Q C -1.255 174.889 176.000 0.240 0.000 1.023 104 Q CA -0.649 55.212 55.803 0.096 0.000 0.758 104 Q CB 1.082 29.904 28.738 0.140 0.000 1.247 104 Q HN 0.757 nan 8.270 nan 0.000 0.455 105 W N 3.087 124.500 121.300 0.187 0.000 6.562 105 W HA -0.266 4.179 4.660 -0.359 0.000 0.418 105 W C -0.566 176.182 176.519 0.383 0.000 1.645 105 W CA 0.019 57.519 57.345 0.260 0.000 1.086 105 W CB -1.620 27.922 29.460 0.137 0.000 2.865 105 W HN 0.835 nan 8.180 nan 0.000 1.517 106 F N -1.118 118.931 119.950 0.164 0.000 3.100 106 F HA -0.205 4.109 4.527 -0.355 0.000 0.283 106 F C 1.257 177.140 175.800 0.139 0.000 0.900 106 F CA 1.595 59.681 58.000 0.143 0.000 1.010 106 F CB -1.525 37.571 39.000 0.160 0.000 1.029 106 F HN 0.371 nan 8.300 nan 0.000 0.637 107 G N -1.662 107.301 108.800 0.271 0.000 2.650 107 G HA2 0.556 4.304 3.960 -0.352 0.000 0.310 107 G HA3 0.556 4.304 3.960 -0.352 0.000 0.310 107 G C -1.190 173.787 174.900 0.130 0.000 1.270 107 G CA -0.222 44.989 45.100 0.184 0.000 0.810 107 G HN 0.058 nan 8.290 nan 0.000 0.493 108 V N 2.039 121.936 119.914 -0.029 0.000 2.686 108 V HA 0.391 4.300 4.120 -0.352 0.000 0.295 108 V C -1.742 174.288 176.094 -0.106 0.000 1.057 108 V CA -0.983 61.144 62.300 -0.287 0.000 1.012 108 V CB 1.523 33.105 31.823 -0.402 0.000 1.006 108 V HN 0.506 nan 8.190 nan 0.000 0.477 109 P HA 0.087 nan 4.420 nan 0.000 0.267 109 P C 0.435 177.732 177.300 -0.006 0.000 1.200 109 P CA 0.179 63.289 63.100 0.016 0.000 0.772 109 P CB 0.591 32.320 31.700 0.049 0.000 0.855 110 A N 3.274 126.117 122.820 0.039 0.000 1.948 110 A HA -0.219 3.890 4.320 -0.352 0.000 0.220 110 A C 2.005 179.594 177.584 0.008 0.000 1.177 110 A CA 1.597 53.650 52.037 0.027 0.000 0.636 110 A CB -1.475 17.549 19.000 0.039 0.000 0.815 110 A HN 0.678 nan 8.150 nan 0.000 0.449 111 I N -1.027 119.527 120.570 -0.028 0.000 2.493 111 I HA -0.150 3.809 4.170 -0.352 0.000 0.254 111 I C 2.210 178.316 176.117 -0.018 0.000 1.160 111 I CA 0.970 62.245 61.300 -0.042 0.000 1.445 111 I CB 0.004 37.855 38.000 -0.249 0.000 1.086 111 I HN 0.422 nan 8.210 nan 0.000 0.433 112 L N 0.378 121.534 121.223 -0.112 0.000 2.162 112 L HA -0.167 3.962 4.340 -0.352 0.000 0.205 112 L C 2.411 179.189 176.870 -0.153 0.000 1.086 112 L CA 1.108 55.800 54.840 -0.246 0.000 0.778 112 L CB -0.300 41.532 42.059 -0.378 0.000 0.928 112 L HN 0.148 nan 8.230 nan 0.000 0.446 113 K N 0.481 120.873 120.400 -0.013 0.000 2.097 113 K HA -0.104 4.004 4.320 -0.352 0.000 0.206 113 K C 1.802 178.487 176.600 0.142 0.000 1.049 113 K CA 1.643 58.002 56.287 0.120 0.000 0.933 113 K CB -0.745 31.790 32.500 0.058 0.000 0.717 113 K HN 0.322 nan 8.250 nan 0.000 0.442 114 G N -0.834 108.043 108.800 0.128 0.000 2.448 114 G HA2 -0.235 3.514 3.960 -0.352 0.000 0.218 114 G HA3 -0.235 3.514 3.960 -0.352 0.000 0.218 114 G C 1.438 176.530 174.900 0.320 0.000 1.135 114 G CA 0.548 45.756 45.100 0.180 0.000 0.784 114 G HN 0.506 nan 8.290 nan 0.000 0.543 115 W N 0.840 122.177 121.300 0.060 0.000 2.381 115 W HA 0.048 4.464 4.660 -0.406 0.000 0.301 115 W C 2.033 178.487 176.519 -0.108 0.000 1.205 115 W CA 1.052 58.329 57.345 -0.113 0.000 1.285 115 W CB -0.220 28.864 29.460 -0.626 0.000 1.133 115 W HN 0.124 nan 8.180 nan 0.000 0.521 116 F N 1.155 121.130 119.950 0.041 0.000 2.102 116 F HA -0.170 4.090 4.527 -0.445 0.000 0.298 116 F C 2.352 178.074 175.800 -0.129 0.000 1.105 116 F CA 2.152 59.963 58.000 -0.315 0.000 1.239 116 F CB -1.285 37.504 39.000 -0.352 0.000 0.991 116 F HN -0.055 nan 8.300 nan 0.000 0.474 117 E N -0.331 119.974 120.200 0.174 0.000 2.118 117 E HA -0.199 3.939 4.350 -0.352 0.000 0.195 117 E C 2.282 178.977 176.600 0.158 0.000 0.992 117 E CA 1.101 57.576 56.400 0.126 0.000 0.804 117 E CB -0.156 29.566 29.700 0.036 0.000 0.741 117 E HN 0.386 nan 8.360 nan 0.000 0.458 118 R N 0.007 120.596 120.500 0.148 0.000 2.140 118 R HA 0.036 4.165 4.340 -0.352 0.000 0.213 118 R C 2.214 178.610 176.300 0.160 0.000 1.059 118 R CA 0.549 56.766 56.100 0.194 0.000 1.000 118 R CB 0.292 30.704 30.300 0.186 0.000 0.910 118 R HN 0.071 nan 8.270 nan 0.000 0.455 119 V N 0.070 119.999 119.914 0.025 0.000 2.685 119 V HA -0.003 3.906 4.120 -0.352 0.000 0.244 119 V C 0.648 176.979 176.094 0.396 0.000 1.054 119 V CA 0.770 63.065 62.300 -0.009 0.000 1.076 119 V CB -0.161 31.301 31.823 -0.601 0.000 0.725 119 V HN 0.033 nan 8.190 nan 0.000 0.467 120 F N 1.631 121.681 119.950 0.166 0.000 2.661 120 F HA 0.383 4.671 4.527 -0.398 0.000 0.356 120 F C 0.445 176.439 175.800 0.323 0.000 1.244 120 F CA -1.176 57.022 58.000 0.329 0.000 1.290 120 F CB -1.202 38.010 39.000 0.353 0.000 1.677 120 F HN 0.026 nan 8.300 nan 0.000 0.649 121 I N 0.567 121.362 120.570 0.374 0.000 2.581 121 I HA 0.268 4.227 4.170 -0.352 0.000 0.288 121 I C 1.305 177.326 176.117 -0.160 0.000 1.047 121 I CA -0.489 60.910 61.300 0.164 0.000 1.374 121 I CB 0.794 38.823 38.000 0.049 0.000 1.423 121 I HN 0.431 nan 8.210 nan 0.000 0.549 122 G N 2.624 111.224 108.800 -0.334 0.000 2.464 122 G HA2 0.081 3.830 3.960 -0.352 0.000 0.231 122 G HA3 0.081 3.830 3.960 -0.352 0.000 0.231 122 G C 0.576 175.139 174.900 -0.560 0.000 1.267 122 G CA 0.475 45.071 45.100 -0.841 0.000 0.863 122 G HN 0.906 nan 8.290 nan 0.000 0.559 123 E N 0.319 120.155 120.200 -0.608 0.000 4.625 123 E HA -0.343 3.796 4.350 -0.352 0.000 0.165 123 E C 1.285 177.637 176.600 -0.413 0.000 1.173 123 E CA 2.353 58.546 56.400 -0.344 0.000 2.452 123 E CB -1.800 27.865 29.700 -0.058 0.000 1.745 123 E HN 0.709 nan 8.360 nan 0.000 0.486 124 F N 0.789 120.246 119.950 -0.822 0.000 2.075 124 F HA 0.166 4.481 4.527 -0.353 0.000 0.297 124 F C 2.085 177.475 175.800 -0.684 0.000 1.113 124 F CA 3.165 60.634 58.000 -0.885 0.000 1.218 124 F CB -0.722 37.477 39.000 -1.335 0.000 0.984 124 F HN 0.242 nan 8.300 nan 0.000 0.472 125 A N -1.736 120.508 122.820 -0.959 0.000 2.035 125 A HA 0.235 4.344 4.320 -0.352 0.000 0.208 125 A C -0.414 176.598 177.584 -0.953 0.000 1.206 125 A CA 0.761 52.036 52.037 -1.269 0.000 0.773 125 A CB -0.566 18.018 19.000 -0.694 0.000 0.878 125 A HN 0.612 nan 8.150 nan 0.000 0.469 126 Y N -3.504 116.380 120.300 -0.693 0.000 2.609 126 Y HA 0.736 5.074 4.550 -0.353 0.000 0.336 126 Y C -0.963 174.635 175.900 -0.503 0.000 1.129 126 Y CA -1.073 56.608 58.100 -0.699 0.000 1.040 126 Y CB 0.710 38.733 38.460 -0.728 0.000 1.310 126 Y HN -0.172 nan 8.280 nan 0.000 0.460 127 T N 1.962 116.265 114.554 -0.419 0.000 2.993 127 T HA 0.192 4.331 4.350 -0.352 0.000 0.312 127 T C -0.638 173.954 174.700 -0.181 0.000 1.115 127 T CA -0.514 61.431 62.100 -0.259 0.000 1.027 127 T CB 0.894 69.632 68.868 -0.216 0.000 1.116 127 T HN 0.724 nan 8.240 nan 0.000 0.464 128 Y N 1.324 121.640 120.300 0.028 0.000 2.571 128 Y HA 0.115 4.460 4.550 -0.343 0.000 0.294 128 Y C 2.360 178.309 175.900 0.081 0.000 1.141 128 Y CA 0.901 59.045 58.100 0.075 0.000 1.308 128 Y CB -0.062 38.516 38.460 0.198 0.000 1.002 128 Y HN 0.836 nan 8.280 nan 0.000 0.551 129 A N -0.697 122.220 122.820 0.162 0.000 2.123 129 A HA 0.475 4.584 4.320 -0.352 0.000 0.214 129 A C 1.284 178.881 177.584 0.022 0.000 1.152 129 A CA 0.815 52.919 52.037 0.111 0.000 0.728 129 A CB -0.251 18.794 19.000 0.075 0.000 0.814 129 A HN 0.170 nan 8.150 nan 0.000 0.464 130 A N -0.108 122.670 122.820 -0.070 0.000 3.300 130 A HA 0.614 4.722 4.320 -0.352 0.000 0.300 130 A C -0.166 177.258 177.584 -0.268 0.000 1.099 130 A CA -0.454 51.503 52.037 -0.133 0.000 0.846 130 A CB -0.129 18.777 19.000 -0.156 0.000 1.255 130 A HN 0.274 nan 8.150 nan 0.000 0.519 131 M N 0.855 120.317 119.600 -0.230 0.000 2.247 131 M HA 0.425 4.694 4.480 -0.352 0.000 0.326 131 M C 0.708 176.811 176.300 -0.329 0.000 1.134 131 M CA 0.080 55.123 55.300 -0.428 0.000 1.136 131 M CB 0.147 32.640 32.600 -0.178 0.000 1.454 131 M HN 0.683 nan 8.290 nan 0.000 0.467 132 Y N 0.398 120.368 120.300 -0.550 0.000 2.831 132 Y HA -0.480 3.855 4.550 -0.359 0.000 0.469 132 Y C 1.833 177.374 175.900 -0.599 0.000 1.152 132 Y CA 2.092 59.826 58.100 -0.611 0.000 2.680 132 Y CB -1.468 36.726 38.460 -0.443 0.000 1.183 132 Y HN 0.852 nan 8.280 nan 0.000 0.623 133 D N 0.448 120.676 120.400 -0.285 0.000 2.357 133 D HA -0.161 4.267 4.640 -0.352 0.000 0.216 133 D C 0.990 177.231 176.300 -0.098 0.000 0.973 133 D CA 1.775 55.702 54.000 -0.122 0.000 0.912 133 D CB -0.293 40.557 40.800 0.084 0.000 0.900 133 D HN 0.407 nan 8.370 nan 0.000 0.501 134 K N 0.712 121.031 120.400 -0.134 0.000 2.372 134 K HA 0.226 4.334 4.320 -0.352 0.000 0.200 134 K C 1.089 177.557 176.600 -0.220 0.000 1.022 134 K CA -0.103 56.108 56.287 -0.128 0.000 1.125 134 K CB 0.792 33.244 32.500 -0.080 0.000 0.855 134 K HN 0.152 nan 8.250 nan 0.000 0.524 135 G N 2.188 110.790 108.800 -0.330 0.000 2.684 135 G HA2 0.066 3.815 3.960 -0.352 0.000 0.255 135 G HA3 0.066 3.815 3.960 -0.352 0.000 0.255 135 G C -1.728 172.904 174.900 -0.447 0.000 1.219 135 G CA -0.855 43.967 45.100 -0.464 0.000 0.901 135 G HN -0.088 nan 8.290 nan 0.000 0.548 136 P HA -0.065 nan 4.420 nan 0.000 0.218 136 P C 0.801 177.829 177.300 -0.453 0.000 1.148 136 P CA 1.000 63.728 63.100 -0.620 0.000 0.822 136 P CB 0.070 31.191 31.700 -0.965 0.000 0.784 137 F N -0.594 119.033 119.950 -0.539 0.000 2.660 137 F HA 0.231 4.534 4.527 -0.375 0.000 0.297 137 F C 1.771 177.320 175.800 -0.417 0.000 1.132 137 F CA -0.818 56.808 58.000 -0.624 0.000 1.372 137 F CB -1.152 37.086 39.000 -1.269 0.000 1.003 137 F HN -0.059 nan 8.300 nan 0.000 0.524 138 R N -1.114 119.313 120.500 -0.122 0.000 2.249 138 R HA -0.080 4.049 4.340 -0.352 0.000 0.230 138 R C 1.036 177.356 176.300 0.034 0.000 1.121 138 R CA 1.562 57.635 56.100 -0.045 0.000 0.997 138 R CB -0.777 29.484 30.300 -0.065 0.000 0.867 138 R HN 0.046 nan 8.270 nan 0.000 0.465 139 S N -0.278 115.454 115.700 0.054 0.000 2.556 139 S HA 0.155 4.414 4.470 -0.352 0.000 0.216 139 S C -0.188 174.547 174.600 0.224 0.000 0.970 139 S CA -0.164 58.111 58.200 0.125 0.000 0.912 139 S CB 0.254 63.524 63.200 0.117 0.000 0.790 139 S HN 0.299 nan 8.310 nan 0.000 0.504 140 K N 1.307 121.828 120.400 0.200 0.000 2.185 140 K HA 0.508 4.617 4.320 -0.352 0.000 0.240 140 K C -0.600 176.272 176.600 0.452 0.000 0.983 140 K CA -0.657 55.849 56.287 0.365 0.000 0.873 140 K CB 1.327 33.987 32.500 0.266 0.000 1.118 140 K HN -0.055 nan 8.250 nan 0.000 0.441 141 K N 0.707 121.405 120.400 0.497 0.000 2.378 141 K HA 0.577 4.685 4.320 -0.352 0.000 0.252 141 K C -1.310 175.464 176.600 0.291 0.000 0.931 141 K CA -0.764 55.716 56.287 0.322 0.000 0.794 141 K CB 2.181 34.699 32.500 0.030 0.000 1.181 141 K HN 0.665 nan 8.250 nan 0.000 0.425 142 A N 2.014 124.913 122.820 0.130 0.000 2.374 142 A HA 0.781 4.890 4.320 -0.352 0.000 0.317 142 A C -1.038 176.605 177.584 0.098 0.000 1.094 142 A CA -0.687 51.320 52.037 -0.049 0.000 0.765 142 A CB 1.294 20.015 19.000 -0.466 0.000 1.268 142 A HN 0.373 nan 8.150 nan 0.000 0.438 143 V N 2.035 122.038 119.914 0.148 0.000 2.760 143 V HA 0.432 4.340 4.120 -0.352 0.000 0.309 143 V C -0.620 175.612 176.094 0.229 0.000 1.077 143 V CA -0.426 61.981 62.300 0.178 0.000 0.910 143 V CB 1.721 33.665 31.823 0.201 0.000 1.008 143 V HN 0.791 nan 8.190 nan 0.000 0.424 144 L N 2.720 124.040 121.223 0.163 0.000 2.282 144 L HA 0.608 4.736 4.340 -0.352 0.000 0.288 144 L C 0.252 177.050 176.870 -0.121 0.000 1.033 144 L CA -0.105 54.813 54.840 0.129 0.000 0.807 144 L CB 1.764 43.894 42.059 0.117 0.000 1.209 144 L HN 0.711 nan 8.230 nan 0.000 0.423 145 S N 5.089 120.637 115.700 -0.254 0.000 2.601 145 S HA 0.616 4.875 4.470 -0.352 0.000 0.312 145 S C -0.529 173.689 174.600 -0.637 0.000 1.107 145 S CA -0.536 57.348 58.200 -0.527 0.000 1.129 145 S CB 0.056 62.853 63.200 -0.672 0.000 0.982 145 S HN 0.426 nan 8.310 nan 0.000 0.469 146 I N 4.165 124.341 120.570 -0.657 0.000 2.493 146 I HA 0.434 4.393 4.170 -0.352 0.000 0.298 146 I C 0.393 176.199 176.117 -0.518 0.000 0.998 146 I CA -0.769 60.084 61.300 -0.745 0.000 1.137 146 I CB 2.327 39.895 38.000 -0.720 0.000 1.310 146 I HN 0.553 nan 8.210 nan 0.000 0.445 147 T N 0.746 115.062 114.554 -0.396 0.000 2.855 147 T HA 0.650 4.789 4.350 -0.352 0.000 0.281 147 T C -0.292 174.277 174.700 -0.218 0.000 1.007 147 T CA -0.602 61.349 62.100 -0.247 0.000 1.009 147 T CB 1.888 70.703 68.868 -0.088 0.000 0.983 147 T HN 0.530 nan 8.240 nan 0.000 0.455 148 T N 1.290 115.738 114.554 -0.176 0.000 2.906 148 T HA 0.629 4.768 4.350 -0.352 0.000 0.295 148 T C 1.311 176.014 174.700 0.005 0.000 1.061 148 T CA -0.353 61.695 62.100 -0.087 0.000 1.000 148 T CB 1.712 70.544 68.868 -0.060 0.000 1.103 148 T HN 0.835 nan 8.240 nan 0.000 0.486 149 G N 0.748 109.569 108.800 0.036 0.000 2.441 149 G HA2 0.326 4.074 3.960 -0.352 0.000 0.212 149 G HA3 0.326 4.074 3.960 -0.352 0.000 0.212 149 G C 0.818 175.801 174.900 0.139 0.000 1.164 149 G CA 0.231 45.353 45.100 0.036 0.000 0.811 149 G HN 0.891 nan 8.290 nan 0.000 0.535 150 G N 0.404 109.352 108.800 0.247 0.000 2.569 150 G HA2 0.404 4.153 3.960 -0.352 0.000 0.249 150 G HA3 0.404 4.153 3.960 -0.352 0.000 0.249 150 G C 0.487 175.573 174.900 0.309 0.000 1.216 150 G CA 0.558 45.831 45.100 0.289 0.000 0.845 150 G HN 0.654 nan 8.290 nan 0.000 0.568 151 S N 0.109 115.888 115.700 0.132 0.000 2.614 151 S HA 0.420 4.679 4.470 -0.352 0.000 0.265 151 S C 1.737 176.231 174.600 -0.178 0.000 1.303 151 S CA 0.099 58.316 58.200 0.029 0.000 1.000 151 S CB 1.385 64.558 63.200 -0.045 0.000 0.935 151 S HN 0.996 nan 8.310 nan 0.000 0.551 152 G N 0.929 109.431 108.800 -0.497 0.000 2.450 152 G HA2 -0.221 3.528 3.960 -0.352 0.000 0.220 152 G HA3 -0.221 3.528 3.960 -0.352 0.000 0.220 152 G C 1.651 176.286 174.900 -0.441 0.000 1.130 152 G CA 1.027 45.517 45.100 -1.016 0.000 0.760 152 G HN 1.050 nan 8.290 nan 0.000 0.557 153 S N 0.410 115.958 115.700 -0.254 0.000 2.383 153 S HA -0.065 4.194 4.470 -0.352 0.000 0.227 153 S C 2.375 176.869 174.600 -0.177 0.000 1.026 153 S CA 1.403 59.502 58.200 -0.170 0.000 0.981 153 S CB -0.398 62.722 63.200 -0.133 0.000 0.818 153 S HN 0.333 nan 8.310 nan 0.000 0.472 154 M N -0.249 119.209 119.600 -0.237 0.000 2.267 154 M HA -0.059 4.209 4.480 -0.352 0.000 0.263 154 M C 0.941 177.022 176.300 -0.365 0.000 1.063 154 M CA 1.527 56.600 55.300 -0.378 0.000 1.090 154 M CB -0.439 31.833 32.600 -0.547 0.000 1.392 154 M HN 0.380 nan 8.290 nan 0.000 0.422 155 Y N -0.429 119.819 120.300 -0.088 0.000 2.524 155 Y HA 0.175 4.520 4.550 -0.343 0.000 0.266 155 Y C 1.508 177.393 175.900 -0.026 0.000 1.180 155 Y CA -0.680 57.415 58.100 -0.009 0.000 1.244 155 Y CB -0.245 38.227 38.460 0.020 0.000 1.125 155 Y HN 0.112 nan 8.280 nan 0.000 0.524 156 S N -1.059 114.662 115.700 0.035 0.000 2.661 156 S HA 0.175 4.434 4.470 -0.352 0.000 0.265 156 S C 1.302 175.927 174.600 0.040 0.000 1.225 156 S CA -0.618 57.597 58.200 0.024 0.000 0.986 156 S CB 0.517 63.702 63.200 -0.026 0.000 1.008 156 S HN 0.316 nan 8.310 nan 0.000 0.565 157 L N 0.576 121.819 121.223 0.033 0.000 2.127 157 L HA -0.125 4.003 4.340 -0.352 0.000 0.211 157 L C 2.096 178.976 176.870 0.018 0.000 1.089 157 L CA 1.269 56.129 54.840 0.034 0.000 0.757 157 L CB -0.638 41.438 42.059 0.028 0.000 0.899 157 L HN 0.759 nan 8.230 nan 0.000 0.434 158 Q N 0.134 119.934 119.800 -0.001 0.000 2.188 158 Q HA 0.238 4.367 4.340 -0.352 0.000 0.212 158 Q C 0.498 176.476 176.000 -0.037 0.000 0.846 158 Q CA 0.062 55.856 55.803 -0.015 0.000 0.989 158 Q CB 0.211 28.937 28.738 -0.019 0.000 1.114 158 Q HN 0.218 nan 8.270 nan 0.000 0.488 159 G N 1.200 109.972 108.800 -0.046 0.000 2.476 159 G HA2 0.407 4.156 3.960 -0.352 0.000 0.286 159 G HA3 0.407 4.156 3.960 -0.352 0.000 0.286 159 G C 0.808 175.648 174.900 -0.100 0.000 1.177 159 G CA -0.712 44.326 45.100 -0.103 0.000 0.870 159 G HN 0.121 nan 8.290 nan 0.000 0.528 160 I N -0.344 120.124 120.570 -0.171 0.000 2.248 160 I HA -0.162 3.797 4.170 -0.352 0.000 0.248 160 I C 2.075 178.183 176.117 -0.015 0.000 1.107 160 I CA 1.548 62.773 61.300 -0.124 0.000 1.373 160 I CB -1.196 36.693 38.000 -0.186 0.000 1.055 160 I HN 0.656 nan 8.210 nan 0.000 0.418 161 H N 0.885 119.920 119.070 -0.057 0.000 2.423 161 H HA 0.282 4.628 4.556 -0.350 0.000 0.297 161 H C 1.416 176.848 175.328 0.173 0.000 1.075 161 H CA 0.292 56.384 56.048 0.072 0.000 1.342 161 H CB -0.150 29.467 29.762 -0.243 0.000 1.395 161 H HN 0.549 nan 8.280 nan 0.000 0.530 162 G N 0.685 109.606 108.800 0.201 0.000 2.592 162 G HA2 -0.229 3.519 3.960 -0.352 0.000 0.684 162 G HA3 -0.229 3.519 3.960 -0.352 0.000 0.684 162 G C -1.353 173.686 174.900 0.231 0.000 1.291 162 G CA -0.461 44.752 45.100 0.188 0.000 0.891 162 G HN 0.316 nan 8.290 nan 0.000 0.544 163 D N -0.291 120.218 120.400 0.181 0.000 2.450 163 D HA 0.302 4.730 4.640 -0.352 0.000 0.247 163 D C 1.640 178.078 176.300 0.230 0.000 1.162 163 D CA 0.214 54.319 54.000 0.177 0.000 0.879 163 D CB 0.997 41.864 40.800 0.112 0.000 1.163 163 D HN 0.576 nan 8.370 nan 0.000 0.472 164 M N 4.147 123.889 119.600 0.237 0.000 2.358 164 M HA -0.097 4.172 4.480 -0.352 0.000 0.264 164 M C 1.129 177.508 176.300 0.133 0.000 1.064 164 M CA 1.358 56.760 55.300 0.170 0.000 1.093 164 M CB -0.261 32.411 32.600 0.121 0.000 1.401 164 M HN 0.396 nan 8.290 nan 0.000 0.440 165 N N -0.391 118.390 118.700 0.136 0.000 2.223 165 N HA -0.122 4.407 4.740 -0.352 0.000 0.185 165 N C 1.613 177.231 175.510 0.181 0.000 1.016 165 N CA 1.704 54.836 53.050 0.137 0.000 0.863 165 N CB -0.192 38.359 38.487 0.106 0.000 0.983 165 N HN 0.332 nan 8.380 nan 0.000 0.429 166 V N 1.566 121.580 119.914 0.167 0.000 2.548 166 V HA -0.104 3.804 4.120 -0.352 0.000 0.249 166 V C 2.227 178.469 176.094 0.246 0.000 1.055 166 V CA 0.932 63.340 62.300 0.180 0.000 1.065 166 V CB -0.222 31.681 31.823 0.133 0.000 0.681 166 V HN 0.201 nan 8.190 nan 0.000 0.462 167 I N -0.479 120.231 120.570 0.234 0.000 2.353 167 I HA -0.199 3.760 4.170 -0.352 0.000 0.248 167 I C 2.208 178.438 176.117 0.188 0.000 1.119 167 I CA 1.441 62.880 61.300 0.232 0.000 1.417 167 I CB -0.175 37.937 38.000 0.186 0.000 1.078 167 I HN 0.247 nan 8.210 nan 0.000 0.421 168 L N -0.414 120.911 121.223 0.170 0.000 2.156 168 L HA -0.206 3.922 4.340 -0.352 0.000 0.208 168 L C 2.452 179.440 176.870 0.195 0.000 1.095 168 L CA 0.964 55.894 54.840 0.150 0.000 0.770 168 L CB -0.638 41.496 42.059 0.124 0.000 0.914 168 L HN 0.536 nan 8.230 nan 0.000 0.439 169 W N 2.941 124.296 121.300 0.093 0.000 2.301 169 W HA -0.216 4.261 4.660 -0.305 0.000 0.325 169 W C -0.701 175.868 176.519 0.084 0.000 1.250 169 W CA 2.054 59.466 57.345 0.111 0.000 1.261 169 W CB -1.631 27.887 29.460 0.095 0.000 1.157 169 W HN 0.118 nan 8.180 nan 0.000 0.473 170 P HA -0.216 nan 4.420 nan 0.000 0.216 170 P C 1.643 178.800 177.300 -0.238 0.000 1.150 170 P CA 2.443 65.468 63.100 -0.125 0.000 0.843 170 P CB -0.326 31.393 31.700 0.032 0.000 0.787 171 I N -1.226 119.248 120.570 -0.161 0.000 2.206 171 I HA -0.189 3.770 4.170 -0.352 0.000 0.239 171 I C 2.516 178.501 176.117 -0.221 0.000 1.078 171 I CA 1.280 62.455 61.300 -0.209 0.000 1.367 171 I CB -0.793 37.142 38.000 -0.108 0.000 1.078 171 I HN -0.102 nan 8.210 nan 0.000 0.413 172 Q N -0.037 119.693 119.800 -0.116 0.000 2.119 172 Q HA -0.159 3.970 4.340 -0.352 0.000 0.201 172 Q C 2.356 178.251 176.000 -0.176 0.000 0.972 172 Q CA 1.836 57.621 55.803 -0.031 0.000 0.847 172 Q CB -0.129 28.713 28.738 0.174 0.000 0.903 172 Q HN 0.416 nan 8.270 nan 0.000 0.433 173 S N -0.188 115.260 115.700 -0.420 0.000 2.355 173 S HA 0.003 4.262 4.470 -0.352 0.000 0.216 173 S C 2.003 176.375 174.600 -0.380 0.000 1.037 173 S CA 0.856 58.655 58.200 -0.669 0.000 0.955 173 S CB -0.411 61.846 63.200 -1.572 0.000 0.877 173 S HN 0.450 nan 8.310 nan 0.000 0.488 174 G N 1.336 109.842 108.800 -0.490 0.000 2.442 174 G HA2 -0.060 3.689 3.960 -0.352 0.000 0.219 174 G HA3 -0.060 3.689 3.960 -0.352 0.000 0.219 174 G C 1.318 176.010 174.900 -0.348 0.000 1.141 174 G CA 1.089 45.964 45.100 -0.375 0.000 0.763 174 G HN 0.560 nan 8.290 nan 0.000 0.554 175 I N -0.657 119.726 120.570 -0.312 0.000 2.962 175 I HA 0.153 4.111 4.170 -0.352 0.000 0.246 175 I C 2.564 178.673 176.117 -0.012 0.000 1.091 175 I CA 0.020 61.148 61.300 -0.288 0.000 1.469 175 I CB -0.293 37.294 38.000 -0.688 0.000 1.324 175 I HN 0.033 nan 8.210 nan 0.000 0.461 176 L N 0.344 121.555 121.223 -0.021 0.000 1.976 176 L HA -0.237 3.892 4.340 -0.352 0.000 0.209 176 L C 2.807 179.860 176.870 0.305 0.000 1.071 176 L CA 1.786 56.779 54.840 0.256 0.000 0.746 176 L CB -0.966 41.150 42.059 0.095 0.000 0.890 176 L HN 0.331 nan 8.230 nan 0.000 0.432 177 H N -0.344 118.671 119.070 -0.092 0.000 2.389 177 H HA -0.215 4.119 4.556 -0.371 0.000 0.299 177 H C 1.877 177.107 175.328 -0.164 0.000 1.081 177 H CA 1.281 57.207 56.048 -0.203 0.000 1.345 177 H CB -0.200 29.110 29.762 -0.753 0.000 1.393 177 H HN 0.225 nan 8.280 nan 0.000 0.520 178 F N 0.199 119.849 119.950 -0.500 0.000 2.192 178 F HA -0.221 4.081 4.527 -0.375 0.000 0.301 178 F C 1.946 177.302 175.800 -0.740 0.000 1.079 178 F CA 1.389 58.732 58.000 -1.096 0.000 1.303 178 F CB -0.629 37.821 39.000 -0.916 0.000 1.024 178 F HN 0.228 nan 8.300 nan 0.000 0.494 179 C N 0.359 119.390 119.300 -0.449 0.000 2.626 179 C HA 0.470 4.719 4.460 -0.352 0.000 0.266 179 C C 2.025 176.666 174.990 -0.583 0.000 1.317 179 C CA 0.618 59.298 59.018 -0.564 0.000 1.716 179 C CB -0.952 26.572 27.740 -0.361 0.000 1.819 179 C HN 0.874 nan 8.230 nan 0.000 0.578 180 G N -0.179 108.364 108.800 -0.429 0.000 2.218 180 G HA2 -0.211 3.538 3.960 -0.352 0.000 0.216 180 G HA3 -0.211 3.538 3.960 -0.352 0.000 0.216 180 G C 0.025 174.886 174.900 -0.066 0.000 0.994 180 G CA -0.523 44.386 45.100 -0.319 0.000 0.637 180 G HN 0.334 nan 8.290 nan 0.000 0.505 181 F N 2.108 122.115 119.950 0.095 0.000 2.602 181 F HA 0.370 4.780 4.527 -0.195 0.000 0.367 181 F C 1.345 177.280 175.800 0.225 0.000 1.126 181 F CA 0.640 58.754 58.000 0.190 0.000 1.321 181 F CB 0.521 39.665 39.000 0.239 0.000 1.094 181 F HN 0.146 nan 8.300 nan 0.000 0.594 182 Q N 2.088 122.142 119.800 0.423 0.000 2.296 182 Q HA 0.402 4.530 4.340 -0.352 0.000 0.257 182 Q C -0.993 175.181 176.000 0.291 0.000 0.942 182 Q CA -0.605 55.377 55.803 0.297 0.000 0.939 182 Q CB 1.517 30.347 28.738 0.154 0.000 1.198 182 Q HN 0.353 nan 8.270 nan 0.000 0.429 183 V N 5.146 125.243 119.914 0.305 0.000 2.383 183 V HA 0.272 4.180 4.120 -0.352 0.000 0.275 183 V C 0.230 176.441 176.094 0.195 0.000 1.036 183 V CA -0.460 61.999 62.300 0.265 0.000 0.889 183 V CB 0.579 32.613 31.823 0.352 0.000 0.985 183 V HN 0.660 nan 8.190 nan 0.000 0.459 184 L N 3.093 124.401 121.223 0.142 0.000 2.454 184 L HA 0.438 4.566 4.340 -0.352 0.000 0.256 184 L C 0.769 177.698 176.870 0.097 0.000 1.136 184 L CA -0.713 54.190 54.840 0.104 0.000 0.804 184 L CB 0.608 42.725 42.059 0.098 0.000 1.181 184 L HN 0.584 nan 8.230 nan 0.000 0.469 185 E N 2.307 122.552 120.200 0.075 0.000 2.465 185 E HA 0.018 4.157 4.350 -0.352 0.000 0.260 185 E C -2.170 174.461 176.600 0.052 0.000 0.980 185 E CA -1.292 55.141 56.400 0.055 0.000 0.927 185 E CB 0.125 29.853 29.700 0.047 0.000 0.934 185 E HN 0.272 nan 8.360 nan 0.000 0.459 186 P HA -0.015 nan 4.420 nan 0.000 0.275 186 P C -0.932 176.304 177.300 -0.107 0.000 1.227 186 P CA -0.304 62.772 63.100 -0.040 0.000 0.781 186 P CB 0.851 32.516 31.700 -0.060 0.000 0.906 187 Q N 2.445 122.114 119.800 -0.217 0.000 2.377 187 Q HA 0.348 4.476 4.340 -0.352 0.000 0.249 187 Q C -1.057 174.707 176.000 -0.394 0.000 1.005 187 Q CA 0.036 55.640 55.803 -0.331 0.000 0.912 187 Q CB -0.349 27.955 28.738 -0.723 0.000 1.223 187 Q HN 0.391 nan 8.270 nan 0.000 0.459 188 L N 3.703 124.724 121.223 -0.338 0.000 2.287 188 L HA 0.511 4.639 4.340 -0.352 0.000 0.287 188 L C -0.096 176.491 176.870 -0.472 0.000 1.022 188 L CA -0.716 53.829 54.840 -0.492 0.000 0.814 188 L CB 1.589 43.307 42.059 -0.568 0.000 1.217 188 L HN 0.654 nan 8.230 nan 0.000 0.420 189 T N -0.724 113.542 114.554 -0.481 0.000 2.963 189 T HA 0.434 4.573 4.350 -0.352 0.000 0.343 189 T C -0.407 174.119 174.700 -0.290 0.000 1.146 189 T CA -0.569 61.349 62.100 -0.303 0.000 1.016 189 T CB -0.082 68.669 68.868 -0.195 0.000 1.046 189 T HN 0.147 nan 8.240 nan 0.000 0.496 190 Y N 2.328 122.565 120.300 -0.105 0.000 2.326 190 Y HA 0.322 4.665 4.550 -0.345 0.000 0.333 190 Y C 1.572 177.441 175.900 -0.051 0.000 1.240 190 Y CA 0.060 58.123 58.100 -0.062 0.000 1.365 190 Y CB 0.697 39.152 38.460 -0.009 0.000 1.289 190 Y HN 0.976 nan 8.280 nan 0.000 0.548 191 S N 0.434 116.246 115.700 0.186 0.000 3.317 191 S HA -0.284 3.974 4.470 -0.352 0.000 0.358 191 S C 0.909 175.498 174.600 -0.018 0.000 0.945 191 S CA 0.541 58.807 58.200 0.110 0.000 1.279 191 S CB -1.835 61.485 63.200 0.200 0.000 0.905 191 S HN 0.712 nan 8.310 nan 0.000 0.507 192 I N 1.513 122.015 120.570 -0.113 0.000 2.454 192 I HA 0.062 4.020 4.170 -0.352 0.000 0.254 192 I C 2.124 178.092 176.117 -0.248 0.000 1.156 192 I CA 1.784 62.933 61.300 -0.251 0.000 1.433 192 I CB -0.908 36.897 38.000 -0.325 0.000 1.082 192 I HN 0.618 nan 8.210 nan 0.000 0.432 193 G N -1.256 107.398 108.800 -0.243 0.000 2.744 193 G HA2 -0.144 3.605 3.960 -0.352 0.000 0.211 193 G HA3 -0.144 3.605 3.960 -0.352 0.000 0.211 193 G C 1.163 175.848 174.900 -0.358 0.000 1.143 193 G CA 0.328 45.242 45.100 -0.310 0.000 0.788 193 G HN 0.523 nan 8.290 nan 0.000 0.534 194 H N -0.233 118.797 119.070 -0.066 0.000 2.674 194 H HA 0.182 4.527 4.556 -0.352 0.000 0.274 194 H C 0.036 175.326 175.328 -0.064 0.000 1.121 194 H CA -0.048 55.969 56.048 -0.052 0.000 1.132 194 H CB 0.479 30.220 29.762 -0.036 0.000 1.606 194 H HN 0.048 nan 8.280 nan 0.000 0.558 195 T N 3.691 118.236 114.554 -0.016 0.000 2.771 195 T HA 0.254 4.393 4.350 -0.352 0.000 0.291 195 T C -2.265 172.398 174.700 -0.060 0.000 0.954 195 T CA -1.311 60.755 62.100 -0.056 0.000 1.045 195 T CB 1.849 70.631 68.868 -0.145 0.000 0.917 195 T HN 0.027 nan 8.240 nan 0.000 0.484 196 P HA 0.111 nan 4.420 nan 0.000 0.267 196 P C 0.618 177.901 177.300 -0.029 0.000 1.201 196 P CA -0.153 62.933 63.100 -0.022 0.000 0.775 196 P CB 0.419 32.112 31.700 -0.011 0.000 0.854 197 A N 3.138 125.950 122.820 -0.014 0.000 1.948 197 A HA -0.234 3.875 4.320 -0.352 0.000 0.220 197 A C 1.692 179.283 177.584 0.012 0.000 1.177 197 A CA 2.103 54.139 52.037 -0.001 0.000 0.636 197 A CB -1.129 17.876 19.000 0.009 0.000 0.815 197 A HN 0.712 nan 8.150 nan 0.000 0.449 198 D N 0.082 120.487 120.400 0.008 0.000 2.149 198 D HA -0.003 4.426 4.640 -0.352 0.000 0.201 198 D C 1.984 178.294 176.300 0.017 0.000 0.972 198 D CA 1.188 55.197 54.000 0.015 0.000 0.835 198 D CB -0.452 40.354 40.800 0.011 0.000 0.966 198 D HN 0.423 nan 8.370 nan 0.000 0.476 199 A N 1.473 124.294 122.820 0.002 0.000 1.930 199 A HA -0.134 3.975 4.320 -0.352 0.000 0.217 199 A C 2.370 179.953 177.584 -0.002 0.000 1.175 199 A CA 0.897 52.933 52.037 -0.003 0.000 0.627 199 A CB -0.580 18.408 19.000 -0.021 0.000 0.815 199 A HN 0.060 nan 8.150 nan 0.000 0.443 200 R N -0.568 119.917 120.500 -0.026 0.000 2.105 200 R HA -0.100 4.029 4.340 -0.352 0.000 0.239 200 R C 1.877 178.278 176.300 0.169 0.000 1.135 200 R CA 1.375 57.464 56.100 -0.018 0.000 0.967 200 R CB -0.368 29.895 30.300 -0.061 0.000 0.861 200 R HN 0.438 nan 8.270 nan 0.000 0.442 201 I N 1.145 121.782 120.570 0.111 0.000 2.226 201 I HA -0.247 3.712 4.170 -0.352 0.000 0.245 201 I C 2.203 178.378 176.117 0.097 0.000 1.100 201 I CA 1.490 62.854 61.300 0.106 0.000 1.374 201 I CB -0.951 37.087 38.000 0.063 0.000 1.057 201 I HN 0.212 nan 8.210 nan 0.000 0.413 202 Q N 0.140 119.986 119.800 0.076 0.000 2.230 202 Q HA -0.030 4.099 4.340 -0.352 0.000 0.202 202 Q C 2.335 178.391 176.000 0.094 0.000 0.963 202 Q CA 1.021 56.865 55.803 0.068 0.000 0.866 202 Q CB -0.226 28.540 28.738 0.046 0.000 0.931 202 Q HN 0.516 nan 8.270 nan 0.000 0.452 203 I N 0.506 121.148 120.570 0.120 0.000 2.226 203 I HA -0.273 3.686 4.170 -0.352 0.000 0.245 203 I C 2.195 178.437 176.117 0.208 0.000 1.100 203 I CA 0.958 62.352 61.300 0.156 0.000 1.374 203 I CB -0.227 37.880 38.000 0.179 0.000 1.057 203 I HN 0.127 nan 8.210 nan 0.000 0.413 204 L N 0.031 121.387 121.223 0.222 0.000 2.083 204 L HA -0.188 3.941 4.340 -0.352 0.000 0.209 204 L C 2.579 179.526 176.870 0.129 0.000 1.083 204 L CA 1.108 56.038 54.840 0.150 0.000 0.752 204 L CB -0.517 41.581 42.059 0.066 0.000 0.899 204 L HN 0.221 nan 8.230 nan 0.000 0.433 205 E N 0.078 120.336 120.200 0.097 0.000 2.152 205 E HA -0.108 4.031 4.350 -0.352 0.000 0.192 205 E C 2.172 178.816 176.600 0.073 0.000 0.983 205 E CA 1.151 57.587 56.400 0.061 0.000 0.818 205 E CB -0.271 29.456 29.700 0.044 0.000 0.758 205 E HN 0.475 nan 8.360 nan 0.000 0.467 206 G N 0.074 108.940 108.800 0.110 0.000 2.448 206 G HA2 -0.225 3.523 3.960 -0.352 0.000 0.218 206 G HA3 -0.225 3.523 3.960 -0.352 0.000 0.218 206 G C 1.433 176.446 174.900 0.188 0.000 1.135 206 G CA 0.311 45.482 45.100 0.118 0.000 0.784 206 G HN 0.343 nan 8.290 nan 0.000 0.543 207 W N 1.325 122.609 121.300 -0.026 0.000 2.407 207 W HA 0.003 4.445 4.660 -0.364 0.000 0.305 207 W C 2.264 178.744 176.519 -0.065 0.000 1.196 207 W CA 0.896 58.210 57.345 -0.051 0.000 1.311 207 W CB 0.138 29.555 29.460 -0.071 0.000 1.135 207 W HN 0.143 nan 8.180 nan 0.000 0.514 208 K N 0.267 120.609 120.400 -0.096 0.000 2.097 208 K HA -0.204 3.904 4.320 -0.352 0.000 0.206 208 K C 2.070 178.561 176.600 -0.182 0.000 1.049 208 K CA 1.081 57.221 56.287 -0.245 0.000 0.933 208 K CB -0.333 32.085 32.500 -0.137 0.000 0.717 208 K HN -0.119 nan 8.250 nan 0.000 0.442 209 K N 1.348 121.705 120.400 -0.072 0.000 2.057 209 K HA -0.130 3.979 4.320 -0.352 0.000 0.207 209 K C 2.056 178.626 176.600 -0.050 0.000 1.049 209 K CA 1.197 57.459 56.287 -0.041 0.000 0.931 209 K CB -0.168 32.336 32.500 0.005 0.000 0.714 209 K HN 0.094 nan 8.250 nan 0.000 0.440 210 R N 0.539 121.016 120.500 -0.039 0.000 2.081 210 R HA -0.030 4.099 4.340 -0.352 0.000 0.235 210 R C 2.323 178.545 176.300 -0.129 0.000 1.131 210 R CA 0.988 57.074 56.100 -0.023 0.000 0.960 210 R CB -0.237 30.120 30.300 0.095 0.000 0.856 210 R HN 0.120 nan 8.270 nan 0.000 0.436 211 L N 0.747 121.770 121.223 -0.333 0.000 2.353 211 L HA -0.133 3.996 4.340 -0.352 0.000 0.220 211 L C 1.989 178.729 176.870 -0.218 0.000 1.133 211 L CA 1.125 55.711 54.840 -0.424 0.000 0.798 211 L CB -0.294 41.330 42.059 -0.725 0.000 0.922 211 L HN 0.313 nan 8.230 nan 0.000 0.445 212 E N 0.125 120.252 120.200 -0.121 0.000 2.153 212 E HA -0.136 4.003 4.350 -0.352 0.000 0.194 212 E C 0.849 177.491 176.600 0.070 0.000 0.988 212 E CA 0.796 57.185 56.400 -0.018 0.000 0.811 212 E CB 0.094 29.786 29.700 -0.014 0.000 0.746 212 E HN 0.504 nan 8.360 nan 0.000 0.466 213 N N 0.107 118.846 118.700 0.064 0.000 2.299 213 N HA 0.060 4.589 4.740 -0.352 0.000 0.246 213 N C 0.948 176.546 175.510 0.147 0.000 1.254 213 N CA 0.011 53.133 53.050 0.120 0.000 0.879 213 N CB 0.767 39.304 38.487 0.084 0.000 1.214 213 N HN 0.069 nan 8.380 nan 0.000 0.510 214 I N 0.488 121.139 120.570 0.135 0.000 2.194 214 I HA -0.198 3.760 4.170 -0.352 0.000 0.246 214 I C 2.072 178.342 176.117 0.256 0.000 1.093 214 I CA 1.476 62.860 61.300 0.139 0.000 1.355 214 I CB -0.030 37.990 38.000 0.033 0.000 1.046 214 I HN 0.361 nan 8.210 nan 0.000 0.413 215 W N 1.131 122.548 121.300 0.195 0.000 2.392 215 W HA -0.200 4.245 4.660 -0.359 0.000 0.279 215 W C 1.188 177.789 176.519 0.135 0.000 1.225 215 W CA 1.389 58.861 57.345 0.212 0.000 1.233 215 W CB -0.092 29.530 29.460 0.271 0.000 1.122 215 W HN 0.235 nan 8.180 nan 0.000 0.561 216 D N 0.423 120.941 120.400 0.197 0.000 2.340 216 D HA -0.004 4.425 4.640 -0.352 0.000 0.220 216 D C 0.151 176.467 176.300 0.027 0.000 1.039 216 D CA 0.543 54.594 54.000 0.085 0.000 0.866 216 D CB -0.063 40.811 40.800 0.124 0.000 0.913 216 D HN 0.307 nan 8.370 nan 0.000 0.523 217 E N 0.937 121.150 120.200 0.022 0.000 2.390 217 E HA 0.132 4.270 4.350 -0.352 0.000 0.261 217 E C 0.503 177.097 176.600 -0.010 0.000 1.076 217 E CA 0.029 56.440 56.400 0.018 0.000 0.905 217 E CB 0.659 30.381 29.700 0.038 0.000 0.984 217 E HN 0.024 nan 8.360 nan 0.000 0.427 218 T N 0.271 114.830 114.554 0.009 0.000 2.780 218 T HA 0.289 4.427 4.350 -0.352 0.000 0.294 218 T C -2.044 172.670 174.700 0.022 0.000 0.949 218 T CA -1.788 60.319 62.100 0.012 0.000 1.074 218 T CB 0.910 69.791 68.868 0.022 0.000 0.910 218 T HN 0.205 nan 8.240 nan 0.000 0.501 219 P HA 0.249 nan 4.420 nan 0.000 0.274 219 P C 0.194 177.524 177.300 0.049 0.000 1.246 219 P CA -0.746 62.387 63.100 0.056 0.000 0.795 219 P CB 0.826 32.576 31.700 0.082 0.000 1.006 220 L N 0.394 121.633 121.223 0.027 0.000 2.482 220 L HA 0.058 4.187 4.340 -0.352 0.000 0.273 220 L C 0.805 177.565 176.870 -0.183 0.000 1.228 220 L CA -0.179 54.600 54.840 -0.100 0.000 0.827 220 L CB -0.391 41.538 42.059 -0.216 0.000 1.099 220 L HN 0.412 nan 8.230 nan 0.000 0.494 221 Y N 1.551 121.647 120.300 -0.340 0.000 2.326 221 Y HA 0.463 4.805 4.550 -0.347 0.000 0.337 221 Y C -0.923 174.715 175.900 -0.436 0.000 1.023 221 Y CA -0.485 57.463 58.100 -0.253 0.000 1.143 221 Y CB 0.590 38.979 38.460 -0.119 0.000 1.183 221 Y HN 0.181 nan 8.280 nan 0.000 0.485 222 F N 3.852 123.309 119.950 -0.822 0.000 2.563 222 F HA 0.686 4.998 4.527 -0.358 0.000 0.316 222 F C 0.139 175.491 175.800 -0.747 0.000 1.076 222 F CA -1.150 56.536 58.000 -0.524 0.000 0.921 222 F CB 1.489 40.235 39.000 -0.424 0.000 1.209 222 F HN 0.662 nan 8.300 nan 0.000 0.462 223 A N 3.465 126.256 122.820 -0.049 0.000 2.520 223 A HA 0.432 4.540 4.320 -0.352 0.000 0.245 223 A C -2.439 175.256 177.584 0.186 0.000 1.072 223 A CA -1.016 51.073 52.037 0.087 0.000 0.761 223 A CB -0.712 18.443 19.000 0.258 0.000 1.004 223 A HN 0.436 nan 8.150 nan 0.000 0.499 224 P HA 0.081 nan 4.420 nan 0.000 0.269 224 P C 0.973 178.450 177.300 0.294 0.000 1.209 224 P CA 0.270 63.489 63.100 0.199 0.000 0.776 224 P CB 0.832 32.623 31.700 0.151 0.000 0.876 225 S N 0.190 116.052 115.700 0.270 0.000 2.481 225 S HA -0.128 4.130 4.470 -0.352 0.000 0.231 225 S C 1.709 176.489 174.600 0.300 0.000 0.996 225 S CA 1.066 59.475 58.200 0.348 0.000 0.942 225 S CB -1.259 62.062 63.200 0.201 0.000 0.768 225 S HN 0.500 nan 8.310 nan 0.000 0.520 226 S N 1.842 117.644 115.700 0.170 0.000 2.500 226 S HA 0.106 4.365 4.470 -0.352 0.000 0.239 226 S C 1.559 176.180 174.600 0.035 0.000 0.989 226 S CA 0.584 58.841 58.200 0.094 0.000 0.951 226 S CB -0.822 62.418 63.200 0.067 0.000 0.759 226 S HN 0.612 nan 8.310 nan 0.000 0.523 227 L N -0.779 120.434 121.223 -0.018 0.000 2.509 227 L HA 0.369 4.497 4.340 -0.352 0.000 0.222 227 L C -0.096 176.493 176.870 -0.468 0.000 1.123 227 L CA 0.048 54.717 54.840 -0.285 0.000 0.856 227 L CB -0.226 41.540 42.059 -0.489 0.000 0.985 227 L HN 0.254 nan 8.230 nan 0.000 0.456 228 F N -0.986 118.963 119.950 -0.002 0.000 2.470 228 F HA 0.258 4.576 4.527 -0.348 0.000 0.329 228 F C 0.732 176.533 175.800 0.002 0.000 1.072 228 F CA -0.995 57.011 58.000 0.010 0.000 0.989 228 F CB 0.791 39.821 39.000 0.050 0.000 1.193 228 F HN -0.232 nan 8.300 nan 0.000 0.481 229 D N 2.981 123.479 120.400 0.163 0.000 2.517 229 D HA 0.164 4.593 4.640 -0.352 0.000 0.220 229 D C 0.186 176.436 176.300 -0.083 0.000 1.158 229 D CA 0.047 54.059 54.000 0.020 0.000 0.992 229 D CB 0.265 41.054 40.800 -0.018 0.000 1.058 229 D HN 0.443 nan 8.370 nan 0.000 0.516 230 L N 4.128 125.328 121.223 -0.037 0.000 3.240 230 L HA -0.013 4.115 4.340 -0.352 0.000 0.241 230 L C 0.692 177.288 176.870 -0.456 0.000 1.473 230 L CA 0.034 54.801 54.840 -0.122 0.000 1.114 230 L CB -1.121 40.983 42.059 0.075 0.000 1.479 230 L HN 0.251 nan 8.230 nan 0.000 0.451 231 N N -1.345 116.821 118.700 -0.890 0.000 2.405 231 N HA 0.139 4.667 4.740 -0.352 0.000 0.274 231 N C 0.112 175.052 175.510 -0.949 0.000 1.170 231 N CA -0.761 51.845 53.050 -0.739 0.000 0.848 231 N CB 0.855 39.196 38.487 -0.243 0.000 1.629 231 N HN -0.158 nan 8.380 nan 0.000 0.481 232 F N 1.105 120.790 119.950 -0.441 0.000 2.134 232 F HA -0.167 4.149 4.527 -0.352 0.000 0.299 232 F C 2.510 178.267 175.800 -0.073 0.000 1.097 232 F CA 1.945 59.872 58.000 -0.122 0.000 1.264 232 F CB -0.265 38.757 39.000 0.037 0.000 1.001 232 F HN 0.652 nan 8.300 nan 0.000 0.479 233 Q N 0.380 120.244 119.800 0.106 0.000 2.515 233 Q HA 0.136 4.265 4.340 -0.352 0.000 0.214 233 Q C 1.104 177.110 176.000 0.011 0.000 0.971 233 Q CA 1.030 56.869 55.803 0.059 0.000 0.952 233 Q CB -0.255 28.509 28.738 0.043 0.000 0.999 233 Q HN 0.313 nan 8.270 nan 0.000 0.524 234 A N 0.025 122.816 122.820 -0.049 0.000 2.358 234 A HA 0.591 4.699 4.320 -0.352 0.000 0.223 234 A C 1.545 179.121 177.584 -0.015 0.000 1.218 234 A CA 0.118 52.125 52.037 -0.050 0.000 0.942 234 A CB 0.116 19.058 19.000 -0.098 0.000 1.005 234 A HN 0.692 nan 8.150 nan 0.000 0.514 235 G N -1.116 107.685 108.800 0.002 0.000 2.143 235 G HA2 -0.248 3.501 3.960 -0.352 0.000 0.248 235 G HA3 -0.248 3.501 3.960 -0.352 0.000 0.248 235 G C 0.371 175.438 174.900 0.279 0.000 0.991 235 G CA -0.013 45.181 45.100 0.156 0.000 0.689 235 G HN 0.959 nan 8.290 nan 0.000 0.522 236 F N -2.251 117.706 119.950 0.012 0.000 3.079 236 F HA -0.215 4.103 4.527 -0.349 0.000 0.274 236 F C 1.217 177.113 175.800 0.159 0.000 0.940 236 F CA 1.094 59.122 58.000 0.045 0.000 0.932 236 F CB -1.721 37.271 39.000 -0.014 0.000 0.891 236 F HN 0.416 nan 8.300 nan 0.000 0.722 237 L N -0.226 121.150 121.223 0.255 0.000 2.399 237 L HA 0.408 4.536 4.340 -0.352 0.000 0.265 237 L C 0.902 177.915 176.870 0.237 0.000 1.089 237 L CA -0.943 54.057 54.840 0.266 0.000 0.802 237 L CB 0.988 43.135 42.059 0.146 0.000 1.180 237 L HN 0.157 nan 8.230 nan 0.000 0.454 238 M N 1.828 121.513 119.600 0.142 0.000 2.248 238 M HA -0.001 4.267 4.480 -0.352 0.000 0.343 238 M C 0.001 176.234 176.300 -0.113 0.000 1.243 238 M CA 0.402 55.576 55.300 -0.210 0.000 1.025 238 M CB 0.245 32.672 32.600 -0.288 0.000 1.759 238 M HN 0.391 nan 8.290 nan 0.000 0.452 239 K N 3.515 123.828 120.400 -0.145 0.000 2.414 239 K HA -0.059 4.049 4.320 -0.352 0.000 0.272 239 K C 0.940 177.498 176.600 -0.069 0.000 0.993 239 K CA -0.030 56.210 56.287 -0.078 0.000 0.964 239 K CB 0.520 32.976 32.500 -0.073 0.000 0.925 239 K HN 0.601 nan 8.250 nan 0.000 0.487 240 K N 2.673 123.049 120.400 -0.041 0.000 2.034 240 K HA -0.293 3.816 4.320 -0.352 0.000 0.214 240 K C 1.192 177.770 176.600 -0.037 0.000 1.051 240 K CA 2.388 58.656 56.287 -0.032 0.000 0.931 240 K CB 0.075 32.564 32.500 -0.020 0.000 0.715 240 K HN 0.552 nan 8.250 nan 0.000 0.446 241 E N 0.429 120.608 120.200 -0.037 0.000 2.038 241 E HA -0.183 3.955 4.350 -0.352 0.000 0.195 241 E C 2.071 178.644 176.600 -0.045 0.000 1.000 241 E CA 1.608 57.987 56.400 -0.034 0.000 0.803 241 E CB -0.448 29.234 29.700 -0.030 0.000 0.750 241 E HN 0.097 nan 8.360 nan 0.000 0.448 242 V N 1.382 121.256 119.914 -0.068 0.000 2.332 242 V HA -0.312 3.596 4.120 -0.352 0.000 0.248 242 V C 2.390 178.434 176.094 -0.083 0.000 1.055 242 V CA 2.047 64.293 62.300 -0.090 0.000 1.038 242 V CB -0.659 31.071 31.823 -0.154 0.000 0.651 242 V HN 0.289 nan 8.190 nan 0.000 0.450 243 Q N -0.427 119.326 119.800 -0.079 0.000 2.061 243 Q HA -0.237 3.892 4.340 -0.352 0.000 0.204 243 Q C 2.112 178.090 176.000 -0.037 0.000 0.984 243 Q CA 1.868 57.636 55.803 -0.059 0.000 0.846 243 Q CB -0.313 28.398 28.738 -0.044 0.000 0.902 243 Q HN 0.690 nan 8.270 nan 0.000 0.421 244 D N 0.847 121.229 120.400 -0.031 0.000 2.078 244 D HA -0.149 4.280 4.640 -0.352 0.000 0.193 244 D C 1.654 177.943 176.300 -0.019 0.000 0.990 244 D CA 1.052 55.039 54.000 -0.021 0.000 0.827 244 D CB -0.229 40.560 40.800 -0.018 0.000 0.975 244 D HN 0.330 nan 8.370 nan 0.000 0.451 245 E N 0.520 120.707 120.200 -0.022 0.000 2.284 245 E HA -0.184 3.954 4.350 -0.352 0.000 0.200 245 E C 1.738 178.330 176.600 -0.013 0.000 1.008 245 E CA 0.734 57.124 56.400 -0.017 0.000 0.829 245 E CB 0.081 29.769 29.700 -0.020 0.000 0.744 245 E HN 0.318 nan 8.360 nan 0.000 0.491 246 E N 0.504 120.693 120.200 -0.018 0.000 2.190 246 E HA -0.034 4.104 4.350 -0.352 0.000 0.191 246 E C 1.655 178.253 176.600 -0.003 0.000 0.978 246 E CA 0.351 56.746 56.400 -0.009 0.000 0.839 246 E CB 0.047 29.737 29.700 -0.017 0.000 0.787 246 E HN 0.229 nan 8.360 nan 0.000 0.473 247 K N 1.869 122.264 120.400 -0.008 0.000 2.218 247 K HA -0.125 3.984 4.320 -0.352 0.000 0.205 247 K C 1.463 178.059 176.600 -0.006 0.000 1.046 247 K CA 1.379 57.662 56.287 -0.007 0.000 0.933 247 K CB -0.169 32.326 32.500 -0.008 0.000 0.728 247 K HN 0.134 nan 8.250 nan 0.000 0.454 248 N N 0.921 119.618 118.700 -0.004 0.000 2.270 248 N HA -0.026 4.502 4.740 -0.352 0.000 0.198 248 N C -0.477 175.034 175.510 0.001 0.000 1.117 248 N CA 0.060 53.108 53.050 -0.004 0.000 0.845 248 N CB 0.375 38.861 38.487 -0.003 0.000 0.980 248 N HN 0.030 nan 8.380 nan 0.000 0.486 249 K N 0.899 121.304 120.400 0.007 0.000 2.156 249 K HA 0.188 4.296 4.320 -0.352 0.000 0.271 249 K C 0.846 177.454 176.600 0.013 0.000 0.995 249 K CA -0.759 55.543 56.287 0.024 0.000 0.890 249 K CB 2.360 34.884 32.500 0.040 0.000 1.073 249 K HN -0.195 nan 8.250 nan 0.000 0.454 250 K N 2.197 122.604 120.400 0.010 0.000 2.002 250 K HA -0.019 4.089 4.320 -0.352 0.000 0.209 250 K C 0.157 176.660 176.600 -0.161 0.000 1.048 250 K CA 1.522 57.754 56.287 -0.092 0.000 0.930 250 K CB 0.036 32.470 32.500 -0.111 0.000 0.714 250 K HN 0.409 nan 8.250 nan 0.000 0.438 251 F N -0.129 119.821 119.950 -0.001 0.000 2.380 251 F HA 0.347 4.663 4.527 -0.352 0.000 0.321 251 F C 1.402 177.214 175.800 0.019 0.000 1.103 251 F CA -0.289 57.715 58.000 0.007 0.000 1.067 251 F CB 0.788 39.785 39.000 -0.006 0.000 1.265 251 F HN 0.027 nan 8.300 nan 0.000 0.517 252 G N 0.531 109.507 108.800 0.293 0.000 2.543 252 G HA2 0.374 4.123 3.960 -0.352 0.000 0.290 252 G HA3 0.374 4.123 3.960 -0.352 0.000 0.290 252 G C 0.523 175.542 174.900 0.198 0.000 1.310 252 G CA -0.577 44.642 45.100 0.198 0.000 1.025 252 G HN 0.644 nan 8.290 nan 0.000 0.502 253 L N -0.961 120.382 121.223 0.200 0.000 2.221 253 L HA 0.227 4.356 4.340 -0.352 0.000 0.202 253 L C 1.106 178.175 176.870 0.332 0.000 1.074 253 L CA 0.674 55.675 54.840 0.269 0.000 0.795 253 L CB -0.092 42.158 42.059 0.317 0.000 0.960 253 L HN 0.388 nan 8.230 nan 0.000 0.458 254 S N -2.302 113.544 115.700 0.243 0.000 2.790 254 S HA 0.265 4.524 4.470 -0.352 0.000 0.292 254 S C 0.598 175.153 174.600 -0.074 0.000 1.197 254 S CA -0.674 57.607 58.200 0.135 0.000 0.851 254 S CB 1.953 65.279 63.200 0.210 0.000 1.217 254 S HN -0.241 nan 8.310 nan 0.000 0.526 255 V N 1.387 121.128 119.914 -0.288 0.000 2.307 255 V HA -0.050 3.859 4.120 -0.352 0.000 0.245 255 V C 2.405 178.048 176.094 -0.752 0.000 1.045 255 V CA 2.600 64.644 62.300 -0.427 0.000 1.024 255 V CB -1.102 30.513 31.823 -0.347 0.000 0.651 255 V HN 1.006 nan 8.190 nan 0.000 0.449 256 G N -1.451 106.282 108.800 -1.778 0.000 2.408 256 G HA2 -0.158 3.591 3.960 -0.352 0.000 0.215 256 G HA3 -0.158 3.591 3.960 -0.352 0.000 0.215 256 G C 0.781 175.295 174.900 -0.644 0.000 1.156 256 G CA 0.202 44.464 45.100 -1.397 0.000 0.793 256 G HN 0.659 nan 8.290 nan 0.000 0.535 257 H N -0.377 118.542 119.070 -0.253 0.000 2.498 257 H HA 0.271 4.616 4.556 -0.352 0.000 0.239 257 H C 1.192 176.476 175.328 -0.073 0.000 1.586 257 H CA -0.343 55.655 56.048 -0.083 0.000 1.164 257 H CB 0.083 29.913 29.762 0.113 0.000 1.597 257 H HN 0.661 nan 8.280 nan 0.000 0.516 258 H N -0.586 118.484 119.070 -0.001 0.000 2.529 258 H HA 0.056 4.399 4.556 -0.355 0.000 0.277 258 H C 1.055 176.413 175.328 0.050 0.000 0.999 258 H CA 0.304 56.362 56.048 0.017 0.000 1.256 258 H CB 0.111 29.850 29.762 -0.038 0.000 1.402 258 H HN 0.322 nan 8.280 nan 0.000 0.566 259 L N -0.039 121.021 121.223 -0.272 0.000 4.137 259 L HA -0.296 3.832 4.340 -0.352 0.000 0.421 259 L C 1.463 178.319 176.870 -0.024 0.000 1.162 259 L CA 0.710 55.474 54.840 -0.126 0.000 0.978 259 L CB -2.003 40.048 42.059 -0.012 0.000 1.957 259 L HN 0.867 nan 8.230 nan 0.000 0.978 260 G N -1.132 107.736 108.800 0.114 0.000 2.159 260 G HA2 -0.274 3.475 3.960 -0.352 0.000 0.256 260 G HA3 -0.274 3.475 3.960 -0.352 0.000 0.256 260 G C 0.349 175.335 174.900 0.143 0.000 0.977 260 G CA 0.914 46.136 45.100 0.205 0.000 0.652 260 G HN 0.513 nan 8.290 nan 0.000 0.531 261 K N -0.094 120.390 120.400 0.141 0.000 2.400 261 K HA 0.698 4.807 4.320 -0.352 0.000 0.249 261 K C 0.326 176.958 176.600 0.053 0.000 1.069 261 K CA -0.527 55.789 56.287 0.048 0.000 0.965 261 K CB 0.682 33.191 32.500 0.016 0.000 1.365 261 K HN 0.060 nan 8.250 nan 0.000 0.539 262 S N 0.891 116.564 115.700 -0.045 0.000 2.549 262 S HA 0.181 4.440 4.470 -0.352 0.000 0.279 262 S C 0.164 174.918 174.600 0.258 0.000 1.321 262 S CA -0.430 57.767 58.200 -0.004 0.000 1.054 262 S CB -0.071 62.951 63.200 -0.297 0.000 0.899 262 S HN 0.254 nan 8.310 nan 0.000 0.497 263 I N 5.875 126.582 120.570 0.228 0.000 2.352 263 I HA 0.204 4.163 4.170 -0.352 0.000 0.290 263 I C -1.755 174.508 176.117 0.243 0.000 1.036 263 I CA -2.204 59.224 61.300 0.213 0.000 1.336 263 I CB 0.576 38.622 38.000 0.077 0.000 1.407 263 I HN 0.364 nan 8.210 nan 0.000 0.497 264 P HA -0.037 nan 4.420 nan 0.000 0.265 264 P C -0.269 176.980 177.300 -0.085 0.000 1.187 264 P CA -0.053 62.919 63.100 -0.212 0.000 0.766 264 P CB 0.112 31.631 31.700 -0.302 0.000 0.820 265 T N 3.001 117.491 114.554 -0.106 0.000 2.905 265 T HA -0.044 4.094 4.350 -0.352 0.000 0.299 265 T C 0.480 175.163 174.700 -0.029 0.000 1.024 265 T CA 0.395 62.476 62.100 -0.031 0.000 1.151 265 T CB -0.577 68.275 68.868 -0.028 0.000 0.987 265 T HN 0.503 nan 8.240 nan 0.000 0.535 266 D N 1.759 122.163 120.400 0.007 0.000 2.686 266 D HA -0.185 4.243 4.640 -0.352 0.000 0.235 266 D C 1.111 177.414 176.300 0.006 0.000 1.160 266 D CA 0.550 54.561 54.000 0.017 0.000 0.645 266 D CB -1.070 39.739 40.800 0.015 0.000 1.039 266 D HN 0.749 nan 8.370 nan 0.000 0.423 267 N N 0.214 118.919 118.700 0.009 0.000 2.149 267 N HA -0.201 4.327 4.740 -0.352 0.000 0.188 267 N C 1.335 176.841 175.510 -0.006 0.000 1.019 267 N CA 1.442 54.496 53.050 0.006 0.000 0.857 267 N CB 0.193 38.701 38.487 0.036 0.000 0.997 267 N HN 0.178 nan 8.380 nan 0.000 0.426 268 Q N -0.780 119.046 119.800 0.044 0.000 2.319 268 Q HA 0.246 4.374 4.340 -0.352 0.000 0.202 268 Q C 1.199 177.224 176.000 0.041 0.000 0.896 268 Q CA 0.154 55.991 55.803 0.058 0.000 0.942 268 Q CB 0.785 29.623 28.738 0.167 0.000 1.083 268 Q HN 0.568 nan 8.270 nan 0.000 0.510 269 I N -0.865 119.723 120.570 0.029 0.000 3.718 269 I HA 0.067 4.025 4.170 -0.352 0.000 0.297 269 I C 0.265 176.391 176.117 0.015 0.000 1.220 269 I CA 0.310 61.624 61.300 0.024 0.000 1.381 269 I CB 0.613 38.636 38.000 0.038 0.000 1.238 269 I HN -0.211 nan 8.210 nan 0.000 0.448 270 K N 1.873 122.277 120.400 0.006 0.000 2.316 270 K HA 0.667 4.776 4.320 -0.352 0.000 0.251 270 K C -0.885 175.710 176.600 -0.008 0.000 0.934 270 K CA -0.439 55.849 56.287 0.002 0.000 0.802 270 K CB 2.341 34.841 32.500 -0.000 0.000 1.171 270 K HN -0.034 nan 8.250 nan 0.000 0.426 271 A N 2.672 125.492 122.820 0.000 0.000 2.306 271 A HA 0.685 4.793 4.320 -0.352 0.000 0.314 271 A C 0.780 178.362 177.584 -0.005 0.000 1.164 271 A CA -0.169 51.869 52.037 0.002 0.000 0.822 271 A CB 0.563 19.573 19.000 0.016 0.000 1.130 271 A HN 0.891 nan 8.150 nan 0.000 0.496 272 R N 1.381 121.874 120.500 -0.010 0.000 1.588 272 R HA 0.002 4.131 4.340 -0.352 0.000 0.030 272 R C 0.207 176.466 176.300 -0.068 0.000 0.818 272 R CA 0.581 56.662 56.100 -0.031 0.000 3.474 272 R CB -1.111 29.163 30.300 -0.044 0.000 0.772 272 R HN 0.611 nan 8.270 nan 0.000 0.576 273 K N 0.000 120.335 120.400 -0.108 0.000 2.780 273 K HA 0.000 4.109 4.320 -0.352 0.000 0.191 273 K CA 0.000 56.128 56.287 -0.265 0.000 0.838 273 K CB 0.000 32.305 32.500 -0.326 0.000 1.064 273 K HN 0.000 nan 8.250 nan 0.000 0.543