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 1h69_1_C DATA FIRST_RESID 1 DATA SEQUENCE AGRRALIVLA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 176.885 177.584 -1.165 0.000 1.274 1 A CA 0.000 51.753 52.037 -0.474 0.000 0.836 1 A CB 0.000 18.682 19.000 -0.530 0.000 0.831 2 G N -0.492 107.255 108.800 -1.756 0.000 2.739 2 G HA2 0.538 4.459 3.960 -0.066 0.000 0.291 2 G HA3 0.538 4.459 3.960 -0.066 0.000 0.291 2 G C -0.348 173.541 174.900 -1.685 0.000 1.478 2 G CA -0.308 43.774 45.100 -1.698 0.000 1.062 2 G HN 0.421 nan 8.290 nan 0.000 0.532 3 R N 0.828 120.739 120.500 -0.982 0.000 2.279 3 R HA 0.178 4.478 4.340 -0.066 0.000 0.195 3 R C 0.488 176.631 176.300 -0.263 0.000 0.905 3 R CA 0.169 55.802 56.100 -0.777 0.000 1.044 3 R CB 0.567 30.602 30.300 -0.443 0.000 1.056 3 R HN 0.431 nan 8.270 nan 0.000 0.535 4 R N 0.842 121.306 120.500 -0.060 0.000 2.393 4 R HA 0.623 4.923 4.340 -0.066 0.000 0.310 4 R C -0.696 175.818 176.300 0.356 0.000 0.968 4 R CA -0.383 55.815 56.100 0.162 0.000 0.867 4 R CB 2.084 32.424 30.300 0.066 0.000 1.124 4 R HN -0.052 nan 8.270 nan 0.000 0.450 5 A N 3.068 126.062 122.820 0.289 0.000 2.386 5 A HA 0.611 4.891 4.320 -0.066 0.000 0.311 5 A C -1.415 176.182 177.584 0.022 0.000 1.068 5 A CA -0.718 51.395 52.037 0.127 0.000 0.743 5 A CB 1.606 20.540 19.000 -0.111 0.000 1.258 5 A HN 0.525 nan 8.150 nan 0.000 0.429 6 L N 2.745 123.952 121.223 -0.025 0.000 2.349 6 L HA 0.706 5.006 4.340 -0.066 0.000 0.278 6 L C -1.290 175.465 176.870 -0.191 0.000 0.996 6 L CA -0.277 54.519 54.840 -0.075 0.000 0.825 6 L CB 1.034 43.078 42.059 -0.026 0.000 1.243 6 L HN 0.562 nan 8.230 nan 0.000 0.412 7 I N 6.183 126.632 120.570 -0.202 0.000 2.354 7 I HA 0.348 4.478 4.170 -0.066 0.000 0.286 7 I C -0.584 175.350 176.117 -0.304 0.000 1.007 7 I CA -0.853 60.296 61.300 -0.251 0.000 1.167 7 I CB 1.617 39.504 38.000 -0.188 0.000 1.320 7 I HN 0.257 nan 8.210 nan 0.000 0.458 8 V N 7.264 126.898 119.914 -0.468 0.000 2.385 8 V HA 0.289 4.369 4.120 -0.066 0.000 0.269 8 V C -0.126 175.785 176.094 -0.305 0.000 1.043 8 V CA -0.478 61.499 62.300 -0.538 0.000 0.906 8 V CB 1.476 32.734 31.823 -0.942 0.000 0.995 8 V HN 0.434 nan 8.190 nan 0.000 0.467 9 L N 5.267 126.364 121.223 -0.210 0.000 2.329 9 L HA 0.886 5.186 4.340 -0.066 0.000 0.279 9 L C 0.163 177.043 176.870 0.017 0.000 1.014 9 L CA -0.232 54.577 54.840 -0.052 0.000 0.814 9 L CB 1.729 43.775 42.059 -0.021 0.000 1.257 9 L HN 0.637 nan 8.230 nan 0.000 0.424 10 A N 4.517 127.415 122.820 0.131 0.000 2.978 10 A HA 0.554 4.835 4.320 -0.066 0.000 0.341 10 A C -1.052 176.726 177.584 0.323 0.000 1.105 10 A CA -0.310 51.854 52.037 0.212 0.000 0.819 10 A CB -0.462 18.596 19.000 0.097 0.000 1.080 10 A HN 0.771 nan 8.150 nan 0.000 0.476 11 H N 0.877 120.075 119.070 0.213 0.000 3.042 11 H HA 0.235 4.752 4.556 -0.065 0.000 0.345 11 H C 0.742 175.882 175.328 -0.313 0.000 1.052 11 H CA 0.318 56.348 56.048 -0.029 0.000 1.311 11 H CB 2.345 32.117 29.762 0.018 0.000 1.810 11 H HN 0.467 nan 8.280 nan 0.000 0.505 12 S N 2.704 117.867 115.700 -0.895 0.000 2.453 12 S HA 0.008 4.438 4.470 -0.066 0.000 0.231 12 S C 0.222 174.706 174.600 -0.194 0.000 1.005 12 S CA 0.290 57.952 58.200 -0.897 0.000 0.949 12 S CB 0.246 62.748 63.200 -1.163 0.000 0.774 12 S HN 0.445 nan 8.310 nan 0.000 0.510 13 E N 1.457 121.756 120.200 0.164 0.000 2.156 13 E HA 0.309 4.620 4.350 -0.066 0.000 0.279 13 E C 0.297 176.821 176.600 -0.127 0.000 0.965 13 E CA -0.402 56.020 56.400 0.037 0.000 0.789 13 E CB 1.264 31.027 29.700 0.104 0.000 1.098 13 E HN 0.310 nan 8.360 nan 0.000 0.397 14 R N 1.560 121.884 120.500 -0.293 0.000 2.280 14 R HA -0.061 4.239 4.340 -0.066 0.000 0.207 14 R C 1.121 177.140 176.300 -0.468 0.000 1.043 14 R CA 1.355 57.031 56.100 -0.707 0.000 1.006 14 R CB 0.188 30.106 30.300 -0.638 0.000 0.885 14 R HN 0.496 nan 8.270 nan 0.000 0.467 15 T N -2.403 112.018 114.554 -0.222 0.000 3.086 15 T HA 0.076 4.386 4.350 -0.066 0.000 0.250 15 T C 0.839 175.495 174.700 -0.074 0.000 1.074 15 T CA 0.024 62.056 62.100 -0.113 0.000 0.988 15 T CB 0.146 68.971 68.868 -0.071 0.000 0.988 15 T HN 0.134 nan 8.240 nan 0.000 0.530 16 S N 0.418 116.026 115.700 -0.154 0.000 2.608 16 S HA 0.375 4.805 4.470 -0.066 0.000 0.261 16 S C 0.676 175.234 174.600 -0.070 0.000 1.314 16 S CA -0.801 57.268 58.200 -0.219 0.000 0.992 16 S CB 0.281 62.965 63.200 -0.860 0.000 0.935 16 S HN 0.136 nan 8.310 nan 0.000 0.564 17 F N 1.534 121.379 119.950 -0.175 0.000 2.259 17 F HA -0.001 4.485 4.527 -0.067 0.000 0.298 17 F C 2.177 177.904 175.800 -0.121 0.000 1.088 17 F CA 1.336 59.270 58.000 -0.110 0.000 1.358 17 F CB -0.635 38.305 39.000 -0.101 0.000 1.040 17 F HN 0.631 nan 8.300 nan 0.000 0.505 18 N N -0.592 118.027 118.700 -0.134 0.000 2.104 18 N HA -0.280 4.420 4.740 -0.066 0.000 0.190 18 N C 1.889 177.295 175.510 -0.172 0.000 1.024 18 N CA 1.698 54.647 53.050 -0.167 0.000 0.853 18 N CB -0.677 37.761 38.487 -0.081 0.000 1.008 18 N HN 0.398 nan 8.380 nan 0.000 0.424 19 Y N 1.728 121.874 120.300 -0.257 0.000 2.163 19 Y HA -0.144 4.365 4.550 -0.067 0.000 0.288 19 Y C 2.412 178.198 175.900 -0.190 0.000 1.136 19 Y CA 1.611 59.605 58.100 -0.178 0.000 1.147 19 Y CB -0.501 37.865 38.460 -0.157 0.000 0.987 19 Y HN 0.057 nan 8.280 nan 0.000 0.509 20 A N 0.459 123.203 122.820 -0.126 0.000 1.873 20 A HA -0.268 4.012 4.320 -0.066 0.000 0.218 20 A C 2.242 179.620 177.584 -0.343 0.000 1.193 20 A CA 2.267 54.167 52.037 -0.228 0.000 0.629 20 A CB -0.828 17.998 19.000 -0.290 0.000 0.826 20 A HN 0.508 nan 8.150 nan 0.000 0.447 21 M N -0.422 118.895 119.600 -0.473 0.000 2.144 21 M HA -0.171 4.269 4.480 -0.066 0.000 0.260 21 M C 2.151 178.382 176.300 -0.115 0.000 1.067 21 M CA 2.005 57.119 55.300 -0.310 0.000 1.095 21 M CB -1.003 31.352 32.600 -0.408 0.000 1.365 21 M HN 0.587 nan 8.290 nan 0.000 0.406 22 K N 0.180 120.443 120.400 -0.228 0.000 2.097 22 K HA -0.151 4.129 4.320 -0.066 0.000 0.205 22 K C 1.705 178.136 176.600 -0.282 0.000 1.050 22 K CA 1.031 57.176 56.287 -0.237 0.000 0.938 22 K CB 0.154 32.447 32.500 -0.345 0.000 0.718 22 K HN 0.199 nan 8.250 nan 0.000 0.442 23 E N 0.664 120.648 120.200 -0.360 0.000 2.072 23 E HA -0.140 4.170 4.350 -0.066 0.000 0.191 23 E C 1.987 178.473 176.600 -0.190 0.000 0.985 23 E CA 1.108 57.339 56.400 -0.282 0.000 0.801 23 E CB -0.308 29.243 29.700 -0.248 0.000 0.750 23 E HN 0.398 nan 8.360 nan 0.000 0.452 24 A N 1.779 124.501 122.820 -0.164 0.000 1.873 24 A HA -0.189 4.092 4.320 -0.066 0.000 0.218 24 A C 2.472 179.926 177.584 -0.216 0.000 1.193 24 A CA 2.613 54.567 52.037 -0.139 0.000 0.629 24 A CB -0.847 18.113 19.000 -0.067 0.000 0.826 24 A HN 0.285 nan 8.150 nan 0.000 0.447 25 A N -0.299 122.376 122.820 -0.242 0.000 1.883 25 A HA 0.093 4.373 4.320 -0.066 0.000 0.217 25 A C 2.549 179.940 177.584 -0.322 0.000 1.186 25 A CA 2.507 54.307 52.037 -0.394 0.000 0.624 25 A CB -1.160 17.683 19.000 -0.262 0.000 0.822 25 A HN 1.182 nan 8.150 nan 0.000 0.444 26 A N -0.196 122.483 122.820 -0.235 0.000 1.883 26 A HA 0.113 4.393 4.320 -0.066 0.000 0.217 26 A C 2.549 180.035 177.584 -0.163 0.000 1.186 26 A CA 2.403 54.324 52.037 -0.192 0.000 0.624 26 A CB -1.141 17.761 19.000 -0.162 0.000 0.822 26 A HN 1.136 nan 8.150 nan 0.000 0.444 27 A N -0.286 122.444 122.820 -0.151 0.000 1.902 27 A HA 0.158 4.439 4.320 -0.066 0.000 0.217 27 A C 2.526 180.036 177.584 -0.123 0.000 1.181 27 A CA 2.231 54.199 52.037 -0.114 0.000 0.623 27 A CB -1.062 17.879 19.000 -0.099 0.000 0.818 27 A HN 1.069 nan 8.150 nan 0.000 0.443 28 A N -0.573 122.138 122.820 -0.181 0.000 1.858 28 A HA 0.001 4.281 4.320 -0.066 0.000 0.216 28 A C 2.025 179.498 177.584 -0.185 0.000 1.190 28 A CA 1.732 53.652 52.037 -0.194 0.000 0.617 28 A CB -0.624 18.201 19.000 -0.293 0.000 0.827 28 A HN 0.394 nan 8.150 nan 0.000 0.443 29 L N -0.124 120.930 121.223 -0.281 0.000 2.046 29 L HA -0.140 4.160 4.340 -0.066 0.000 0.208 29 L C 2.389 179.259 176.870 0.000 0.000 1.077 29 L CA 2.000 56.649 54.840 -0.318 0.000 0.747 29 L CB -0.556 41.150 42.059 -0.590 0.000 0.896 29 L HN 0.328 nan 8.230 nan 0.000 0.432 30 K N -0.377 120.008 120.400 -0.026 0.000 2.057 30 K HA -0.163 4.117 4.320 -0.066 0.000 0.207 30 K C 2.010 178.633 176.600 0.040 0.000 1.049 30 K CA 1.158 57.465 56.287 0.033 0.000 0.931 30 K CB -0.159 32.334 32.500 -0.011 0.000 0.714 30 K HN 0.234 nan 8.250 nan 0.000 0.440 31 K N 0.597 121.001 120.400 0.006 0.000 2.360 31 K HA -0.074 4.206 4.320 -0.066 0.000 0.201 31 K C 0.969 177.591 176.600 0.035 0.000 1.046 31 K CA 0.819 57.110 56.287 0.007 0.000 0.945 31 K CB 0.203 32.691 32.500 -0.019 0.000 0.750 31 K HN -0.037 nan 8.250 nan 0.000 0.464 32 K N -0.335 120.121 120.400 0.093 0.000 2.498 32 K HA 0.117 4.397 4.320 -0.066 0.000 0.207 32 K C 0.516 177.187 176.600 0.118 0.000 1.033 32 K CA 0.309 56.673 56.287 0.128 0.000 1.138 32 K CB 1.071 33.701 32.500 0.216 0.000 0.860 32 K HN 0.294 nan 8.250 nan 0.000 0.490 33 G N 1.079 109.931 108.800 0.086 0.000 2.147 33 G HA2 -0.236 3.684 3.960 -0.066 0.000 0.244 33 G HA3 -0.236 3.684 3.960 -0.066 0.000 0.244 33 G C -0.416 174.485 174.900 0.001 0.000 1.005 33 G CA -0.101 45.007 45.100 0.012 0.000 0.713 33 G HN 0.232 nan 8.290 nan 0.000 0.515 34 W N 0.355 121.604 121.300 -0.085 0.000 2.283 34 W HA 0.635 5.256 4.660 -0.065 0.000 0.341 34 W C 0.777 177.248 176.519 -0.079 0.000 1.206 34 W CA -0.596 56.692 57.345 -0.095 0.000 1.294 34 W CB 0.710 30.110 29.460 -0.101 0.000 1.154 34 W HN 0.077 nan 8.180 nan 0.000 0.613 35 E N 0.989 121.306 120.200 0.195 0.000 2.174 35 E HA 0.346 4.657 4.350 -0.066 0.000 0.282 35 E C -1.212 175.461 176.600 0.122 0.000 0.992 35 E CA -0.507 55.953 56.400 0.101 0.000 0.803 35 E CB 1.484 31.214 29.700 0.049 0.000 1.090 35 E HN 0.075 nan 8.360 nan 0.000 0.396 36 V N 4.669 124.618 119.914 0.058 0.000 2.378 36 V HA 0.266 4.346 4.120 -0.066 0.000 0.288 36 V C -0.168 175.923 176.094 -0.006 0.000 1.016 36 V CA -0.686 61.621 62.300 0.011 0.000 0.840 36 V CB 1.626 33.423 31.823 -0.042 0.000 0.994 36 V HN 0.393 nan 8.190 nan 0.000 0.431 37 V N 4.840 124.750 119.914 -0.007 0.000 2.581 37 V HA 0.519 4.600 4.120 -0.066 0.000 0.303 37 V C -0.079 175.991 176.094 -0.040 0.000 1.041 37 V CA -0.605 61.691 62.300 -0.007 0.000 0.907 37 V CB 2.109 33.945 31.823 0.021 0.000 0.994 37 V HN 0.911 nan 8.190 nan 0.000 0.442 38 E N 1.532 121.707 120.200 -0.040 0.000 2.244 38 E HA 0.627 4.937 4.350 -0.066 0.000 0.266 38 E C -1.027 175.537 176.600 -0.060 0.000 0.914 38 E CA -0.574 55.783 56.400 -0.071 0.000 0.794 38 E CB 2.074 31.733 29.700 -0.069 0.000 1.210 38 E HN 0.537 nan 8.360 nan 0.000 0.414 39 S N 1.648 117.277 115.700 -0.119 0.000 2.279 39 S HA 0.075 4.505 4.470 -0.066 0.000 0.176 39 S C -1.270 173.231 174.600 -0.165 0.000 1.554 39 S CA -0.601 57.517 58.200 -0.138 0.000 1.242 39 S CB 0.297 63.358 63.200 -0.233 0.000 1.163 39 S HN 0.412 nan 8.310 nan 0.000 0.449 40 D N 3.632 123.998 120.400 -0.055 0.000 2.453 40 D HA 0.175 4.776 4.640 -0.066 0.000 0.223 40 D C 1.383 177.699 176.300 0.027 0.000 1.183 40 D CA -0.300 53.707 54.000 0.011 0.000 0.933 40 D CB 0.320 41.175 40.800 0.092 0.000 1.038 40 D HN 0.405 nan 8.370 nan 0.000 0.513 41 L N 2.980 124.169 121.223 -0.057 0.000 2.021 41 L HA -0.278 4.022 4.340 -0.066 0.000 0.215 41 L C 1.790 178.692 176.870 0.053 0.000 1.074 41 L CA 1.315 56.114 54.840 -0.068 0.000 0.760 41 L CB -0.651 41.274 42.059 -0.223 0.000 0.889 41 L HN 0.444 nan 8.230 nan 0.000 0.433 42 Y N 0.027 120.366 120.300 0.066 0.000 2.114 42 Y HA -0.214 4.295 4.550 -0.068 0.000 0.284 42 Y C 2.704 178.653 175.900 0.081 0.000 1.143 42 Y CA 1.455 59.603 58.100 0.080 0.000 1.135 42 Y CB -0.549 37.950 38.460 0.065 0.000 0.980 42 Y HN 0.115 nan 8.280 nan 0.000 0.499 43 A N -0.540 122.423 122.820 0.239 0.000 2.070 43 A HA -0.185 4.095 4.320 -0.066 0.000 0.220 43 A C 2.034 179.696 177.584 0.129 0.000 1.159 43 A CA 1.575 53.707 52.037 0.158 0.000 0.656 43 A CB -0.736 18.347 19.000 0.138 0.000 0.800 43 A HN 0.510 nan 8.150 nan 0.000 0.453 44 M N -1.030 118.651 119.600 0.136 0.000 2.561 44 M HA 0.065 4.505 4.480 -0.066 0.000 0.238 44 M C 0.589 176.981 176.300 0.152 0.000 1.131 44 M CA 0.140 55.525 55.300 0.142 0.000 1.046 44 M CB -0.059 32.639 32.600 0.164 0.000 1.532 44 M HN 0.579 nan 8.290 nan 0.000 0.497 45 N N 1.244 120.024 118.700 0.133 0.000 2.740 45 N HA -0.218 4.483 4.740 -0.066 0.000 0.248 45 N C -0.804 174.766 175.510 0.101 0.000 1.062 45 N CA 0.084 53.190 53.050 0.093 0.000 0.704 45 N CB -0.819 37.709 38.487 0.069 0.000 0.968 45 N HN 0.257 nan 8.380 nan 0.000 0.547 46 F N 2.110 122.046 119.950 -0.024 0.000 2.529 46 F HA 0.153 4.639 4.527 -0.069 0.000 0.365 46 F C 0.991 176.772 175.800 -0.032 0.000 1.102 46 F CA -0.075 57.922 58.000 -0.006 0.000 1.271 46 F CB 0.329 39.339 39.000 0.018 0.000 1.120 46 F HN 0.155 nan 8.300 nan 0.000 0.579 47 N N 7.811 126.024 118.700 -0.812 0.000 2.420 47 N HA 0.242 4.942 4.740 -0.066 0.000 0.249 47 N C -2.066 172.959 175.510 -0.807 0.000 1.033 47 N CA -1.695 50.994 53.050 -0.601 0.000 0.944 47 N CB 1.137 39.368 38.487 -0.427 0.000 1.113 47 N HN 0.362 nan 8.380 nan 0.000 0.502 48 P HA 0.125 nan 4.420 nan 0.000 0.255 48 P C -0.190 177.070 177.300 -0.067 0.000 1.248 48 P CA 0.135 63.205 63.100 -0.050 0.000 0.807 48 P CB 0.371 32.118 31.700 0.077 0.000 1.150 49 I N 2.994 123.489 120.570 -0.125 0.000 2.297 49 I HA 0.186 4.316 4.170 -0.066 0.000 0.291 49 I C 1.245 177.298 176.117 -0.107 0.000 1.033 49 I CA -1.657 59.584 61.300 -0.098 0.000 1.253 49 I CB 0.394 38.343 38.000 -0.084 0.000 1.396 49 I HN -0.091 nan 8.210 nan 0.000 0.476 50 I N 4.673 125.154 120.570 -0.148 0.000 2.692 50 I HA 0.442 4.573 4.170 -0.066 0.000 0.284 50 I C 0.523 176.570 176.117 -0.118 0.000 1.159 50 I CA 0.395 61.551 61.300 -0.239 0.000 1.423 50 I CB 0.761 38.313 38.000 -0.745 0.000 1.380 50 I HN 0.715 nan 8.210 nan 0.000 0.580 51 S N 4.131 119.883 115.700 0.087 0.000 2.636 51 S HA 0.393 4.823 4.470 -0.066 0.000 0.268 51 S C 0.491 175.198 174.600 0.179 0.000 1.159 51 S CA -0.931 57.339 58.200 0.117 0.000 0.815 51 S CB 1.419 64.614 63.200 -0.008 0.000 1.130 51 S HN 0.890 nan 8.310 nan 0.000 0.471 52 R N 0.599 120.956 120.500 -0.239 0.000 2.328 52 R HA 0.086 4.386 4.340 -0.066 0.000 0.207 52 R C 0.752 176.944 176.300 -0.180 0.000 1.056 52 R CA 0.729 56.487 56.100 -0.570 0.000 1.016 52 R CB -0.625 28.968 30.300 -1.180 0.000 0.872 52 R HN 0.579 nan 8.270 nan 0.000 0.471 53 K N 0.895 121.244 120.400 -0.084 0.000 2.525 53 K HA -0.001 4.279 4.320 -0.066 0.000 0.192 53 K C 0.143 176.751 176.600 0.013 0.000 1.029 53 K CA 0.396 56.657 56.287 -0.044 0.000 1.029 53 K CB 0.285 32.755 32.500 -0.050 0.000 0.814 53 K HN 0.168 nan 8.250 nan 0.000 0.503 54 D N 0.574 121.024 120.400 0.083 0.000 2.349 54 D HA 0.067 4.668 4.640 -0.066 0.000 0.215 54 D C 0.021 176.371 176.300 0.083 0.000 1.016 54 D CA 0.502 54.571 54.000 0.114 0.000 0.870 54 D CB 0.290 41.240 40.800 0.250 0.000 0.917 54 D HN 0.100 nan 8.370 nan 0.000 0.524 55 I N 0.265 120.871 120.570 0.060 0.000 2.433 55 I HA 0.099 4.229 4.170 -0.066 0.000 0.292 55 I C 1.567 177.694 176.117 0.017 0.000 1.001 55 I CA -0.244 61.088 61.300 0.054 0.000 1.119 55 I CB 2.170 40.209 38.000 0.065 0.000 1.289 55 I HN -0.241 nan 8.210 nan 0.000 0.438 56 T N 1.053 115.629 114.554 0.036 0.000 3.033 56 T HA 0.210 4.520 4.350 -0.066 0.000 0.248 56 T C 1.059 175.701 174.700 -0.096 0.000 1.040 56 T CA 0.292 62.393 62.100 0.001 0.000 1.133 56 T CB -0.340 68.561 68.868 0.054 0.000 0.895 56 T HN 0.599 nan 8.240 nan 0.000 0.465 57 G N 2.391 111.039 108.800 -0.253 0.000 2.636 57 G HA2 0.392 4.312 3.960 -0.066 0.000 0.246 57 G HA3 0.392 4.312 3.960 -0.066 0.000 0.246 57 G C -0.393 174.299 174.900 -0.346 0.000 1.216 57 G CA -0.942 43.718 45.100 -0.732 0.000 0.854 57 G HN 0.803 nan 8.290 nan 0.000 0.572 58 K N 0.599 120.830 120.400 -0.282 0.000 2.350 58 K HA 0.266 4.547 4.320 -0.066 0.000 0.279 58 K C 0.011 176.559 176.600 -0.088 0.000 1.027 58 K CA -0.475 55.730 56.287 -0.137 0.000 0.969 58 K CB 0.922 33.364 32.500 -0.098 0.000 0.954 58 K HN 0.255 nan 8.250 nan 0.000 0.474 59 L N 2.922 124.128 121.223 -0.028 0.000 2.483 59 L HA 0.005 4.305 4.340 -0.066 0.000 0.276 59 L C 1.826 178.714 176.870 0.031 0.000 1.213 59 L CA -0.081 54.783 54.840 0.041 0.000 0.843 59 L CB 0.264 42.390 42.059 0.112 0.000 1.107 59 L HN 0.854 nan 8.230 nan 0.000 0.487 60 K N 0.704 121.130 120.400 0.042 0.000 2.155 60 K HA -0.102 4.179 4.320 -0.066 0.000 0.203 60 K C 0.209 176.829 176.600 0.033 0.000 1.052 60 K CA 1.215 57.518 56.287 0.027 0.000 0.948 60 K CB 0.300 32.813 32.500 0.021 0.000 0.728 60 K HN 0.591 nan 8.250 nan 0.000 0.448 61 D N -0.381 120.055 120.400 0.059 0.000 2.429 61 D HA 0.190 4.790 4.640 -0.066 0.000 0.255 61 D C -2.352 174.015 176.300 0.110 0.000 1.257 61 D CA -1.887 52.151 54.000 0.062 0.000 0.890 61 D CB 1.654 42.479 40.800 0.042 0.000 1.267 61 D HN -0.082 nan 8.370 nan 0.000 0.521 62 P HA 0.009 nan 4.420 nan 0.000 0.223 62 P C 1.062 178.410 177.300 0.079 0.000 1.151 62 P CA 0.606 63.756 63.100 0.084 0.000 0.787 62 P CB 0.473 32.191 31.700 0.030 0.000 0.788 63 A N -0.749 122.109 122.820 0.064 0.000 1.970 63 A HA -0.050 4.230 4.320 -0.066 0.000 0.216 63 A C 1.239 178.865 177.584 0.069 0.000 1.170 63 A CA 1.092 53.161 52.037 0.052 0.000 0.645 63 A CB -0.862 18.158 19.000 0.034 0.000 0.816 63 A HN 0.237 nan 8.150 nan 0.000 0.447 64 N N -1.159 117.592 118.700 0.086 0.000 2.690 64 N HA 0.302 5.003 4.740 -0.066 0.000 0.255 64 N C -1.156 174.428 175.510 0.122 0.000 1.195 64 N CA -0.512 52.590 53.050 0.086 0.000 0.790 64 N CB 0.158 38.670 38.487 0.042 0.000 1.216 64 N HN 0.185 nan 8.380 nan 0.000 0.528 65 F N 2.212 122.176 119.950 0.023 0.000 2.504 65 F HA 0.299 4.785 4.527 -0.068 0.000 0.369 65 F C -0.094 175.738 175.800 0.053 0.000 1.082 65 F CA 0.144 58.164 58.000 0.035 0.000 1.216 65 F CB 0.590 39.617 39.000 0.044 0.000 1.108 65 F HN 0.376 nan 8.300 nan 0.000 0.554 66 Q N 6.734 126.117 119.800 -0.695 0.000 2.394 66 Q HA 0.049 4.349 4.340 -0.066 0.000 0.261 66 Q C -0.050 175.512 176.000 -0.729 0.000 1.023 66 Q CA -0.652 54.838 55.803 -0.522 0.000 0.720 66 Q CB 1.454 30.060 28.738 -0.221 0.000 1.241 66 Q HN 0.916 nan 8.270 nan 0.000 0.483 67 Y N 4.876 124.680 120.300 -0.826 0.000 2.062 67 Y HA -0.271 4.242 4.550 -0.062 0.000 0.276 67 Y C -0.972 174.817 175.900 -0.185 0.000 1.189 67 Y CA 2.571 60.382 58.100 -0.481 0.000 1.130 67 Y CB -0.701 37.688 38.460 -0.118 0.000 0.959 67 Y HN 0.570 nan 8.280 nan 0.000 0.499 68 P HA -0.270 nan 4.420 nan 0.000 0.212 68 P C 1.510 178.776 177.300 -0.057 0.000 1.178 68 P CA 2.763 65.886 63.100 0.039 0.000 0.915 68 P CB -0.390 31.380 31.700 0.117 0.000 0.788 69 A N -0.223 122.551 122.820 -0.076 0.000 1.902 69 A HA -0.226 4.054 4.320 -0.066 0.000 0.217 69 A C 2.190 179.718 177.584 -0.093 0.000 1.181 69 A CA 1.651 53.650 52.037 -0.063 0.000 0.623 69 A CB -1.143 17.822 19.000 -0.059 0.000 0.818 69 A HN 0.117 nan 8.150 nan 0.000 0.443 70 E N 0.337 120.432 120.200 -0.175 0.000 2.072 70 E HA -0.137 4.173 4.350 -0.066 0.000 0.191 70 E C 2.490 179.024 176.600 -0.111 0.000 0.985 70 E CA 1.548 57.881 56.400 -0.113 0.000 0.801 70 E CB -0.541 29.113 29.700 -0.077 0.000 0.750 70 E HN 0.773 nan 8.360 nan 0.000 0.452 71 S N 0.502 116.039 115.700 -0.272 0.000 2.402 71 S HA -0.066 4.364 4.470 -0.066 0.000 0.229 71 S C 2.241 176.804 174.600 -0.062 0.000 1.021 71 S CA 0.887 58.940 58.200 -0.245 0.000 0.974 71 S CB -0.410 62.465 63.200 -0.542 0.000 0.800 71 S HN 0.020 nan 8.310 nan 0.000 0.484 72 V N 1.436 121.318 119.914 -0.053 0.000 2.453 72 V HA -0.027 4.053 4.120 -0.066 0.000 0.247 72 V C 2.436 178.567 176.094 0.062 0.000 1.048 72 V CA 1.520 63.828 62.300 0.014 0.000 1.049 72 V CB -0.706 31.104 31.823 -0.022 0.000 0.672 72 V HN 0.468 nan 8.190 nan 0.000 0.457 73 L N 0.935 122.175 121.223 0.028 0.000 2.056 73 L HA -0.020 4.281 4.340 -0.066 0.000 0.207 73 L C 2.451 179.361 176.870 0.067 0.000 1.078 73 L CA 2.319 57.184 54.840 0.041 0.000 0.749 73 L CB -0.923 41.158 42.059 0.036 0.000 0.901 73 L HN 0.216 nan 8.230 nan 0.000 0.433 74 A N -1.447 121.424 122.820 0.084 0.000 1.933 74 A HA -0.286 3.994 4.320 -0.066 0.000 0.218 74 A C 2.284 179.904 177.584 0.061 0.000 1.175 74 A CA 1.791 53.900 52.037 0.120 0.000 0.628 74 A CB -1.146 17.920 19.000 0.111 0.000 0.814 74 A HN 0.634 nan 8.150 nan 0.000 0.444 75 Y N 0.901 121.175 120.300 -0.043 0.000 2.145 75 Y HA -0.170 4.341 4.550 -0.065 0.000 0.286 75 Y C 2.139 177.996 175.900 -0.072 0.000 1.145 75 Y CA 2.178 60.238 58.100 -0.066 0.000 1.148 75 Y CB -0.292 38.135 38.460 -0.055 0.000 0.981 75 Y HN 0.302 nan 8.280 nan 0.000 0.507 76 K N -0.041 120.249 120.400 -0.182 0.000 2.097 76 K HA -0.131 4.150 4.320 -0.066 0.000 0.205 76 K C 1.697 178.151 176.600 -0.243 0.000 1.050 76 K CA 1.768 57.906 56.287 -0.248 0.000 0.938 76 K CB -0.137 32.314 32.500 -0.082 0.000 0.718 76 K HN 0.463 nan 8.250 nan 0.000 0.442 77 E N -0.394 119.688 120.200 -0.197 0.000 2.474 77 E HA 0.048 4.359 4.350 -0.066 0.000 0.194 77 E C 0.483 176.755 176.600 -0.547 0.000 1.041 77 E CA 0.272 56.504 56.400 -0.279 0.000 0.874 77 E CB 0.586 30.217 29.700 -0.115 0.000 0.914 77 E HN 0.446 nan 8.360 nan 0.000 0.498 78 G N 2.063 110.597 108.800 -0.444 0.000 2.171 78 G HA2 -0.229 3.691 3.960 -0.066 0.000 0.238 78 G HA3 -0.229 3.691 3.960 -0.066 0.000 0.238 78 G C 0.199 174.877 174.900 -0.371 0.000 1.039 78 G CA -0.062 44.806 45.100 -0.386 0.000 0.759 78 G HN 0.375 nan 8.290 nan 0.000 0.501 79 H N -0.609 118.439 119.070 -0.037 0.000 2.505 79 H HA 0.315 4.831 4.556 -0.067 0.000 0.286 79 H C 1.552 176.879 175.328 -0.001 0.000 1.072 79 H CA -0.168 55.870 56.048 -0.016 0.000 1.141 79 H CB 0.273 30.028 29.762 -0.012 0.000 1.550 79 H HN 0.399 nan 8.280 nan 0.000 0.547 80 L N 1.868 123.139 121.223 0.080 0.000 2.436 80 L HA 0.079 4.380 4.340 -0.066 0.000 0.265 80 L C 0.993 177.896 176.870 0.055 0.000 1.168 80 L CA -0.426 54.457 54.840 0.070 0.000 0.815 80 L CB 0.740 42.836 42.059 0.062 0.000 1.109 80 L HN 0.171 nan 8.230 nan 0.000 0.462 81 S N 2.119 117.850 115.700 0.052 0.000 2.572 81 S HA 0.135 4.565 4.470 -0.066 0.000 0.279 81 S C -1.473 173.149 174.600 0.036 0.000 1.341 81 S CA -1.099 57.124 58.200 0.039 0.000 1.043 81 S CB 0.745 63.963 63.200 0.029 0.000 0.887 81 S HN 0.511 nan 8.310 nan 0.000 0.516 82 P HA -0.250 nan 4.420 nan 0.000 0.218 82 P C 0.970 178.303 177.300 0.056 0.000 1.152 82 P CA 1.960 65.082 63.100 0.037 0.000 0.857 82 P CB -0.202 31.518 31.700 0.033 0.000 0.787 83 D N -0.016 120.425 120.400 0.068 0.000 2.117 83 D HA -0.134 4.466 4.640 -0.066 0.000 0.198 83 D C 2.202 178.591 176.300 0.147 0.000 0.982 83 D CA 0.894 54.966 54.000 0.121 0.000 0.828 83 D CB -1.273 39.599 40.800 0.121 0.000 0.967 83 D HN 0.246 nan 8.370 nan 0.000 0.464 84 I N 0.562 121.191 120.570 0.099 0.000 2.202 84 I HA -0.227 3.903 4.170 -0.066 0.000 0.242 84 I C 2.599 178.720 176.117 0.006 0.000 1.091 84 I CA 0.655 61.994 61.300 0.065 0.000 1.368 84 I CB -0.177 37.850 38.000 0.044 0.000 1.058 84 I HN -0.087 nan 8.210 nan 0.000 0.410 85 V N 1.333 121.251 119.914 0.006 0.000 2.282 85 V HA -0.361 3.719 4.120 -0.066 0.000 0.249 85 V C 2.758 178.856 176.094 0.006 0.000 1.057 85 V CA 2.201 64.491 62.300 -0.017 0.000 1.032 85 V CB -1.139 30.684 31.823 0.000 0.000 0.645 85 V HN 0.530 nan 8.190 nan 0.000 0.447 86 A N -0.648 122.202 122.820 0.049 0.000 1.940 86 A HA -0.209 4.072 4.320 -0.066 0.000 0.219 86 A C 2.187 179.832 177.584 0.102 0.000 1.176 86 A CA 1.739 53.820 52.037 0.075 0.000 0.631 86 A CB -0.378 18.677 19.000 0.092 0.000 0.814 86 A HN 0.554 nan 8.150 nan 0.000 0.446 87 E N -0.064 120.207 120.200 0.119 0.000 2.158 87 E HA -0.136 4.174 4.350 -0.066 0.000 0.191 87 E C 2.128 178.818 176.600 0.150 0.000 0.982 87 E CA 0.980 57.489 56.400 0.181 0.000 0.823 87 E CB -0.396 29.414 29.700 0.183 0.000 0.766 87 E HN 0.786 nan 8.360 nan 0.000 0.468 88 Q N 0.509 120.307 119.800 -0.003 0.000 2.167 88 Q HA -0.070 4.230 4.340 -0.066 0.000 0.202 88 Q C 1.991 178.057 176.000 0.111 0.000 0.970 88 Q CA 0.892 56.621 55.803 -0.123 0.000 0.855 88 Q CB -0.030 28.259 28.738 -0.749 0.000 0.911 88 Q HN 0.183 nan 8.270 nan 0.000 0.438 89 K N 0.828 121.280 120.400 0.086 0.000 2.103 89 K HA -0.082 4.199 4.320 -0.066 0.000 0.204 89 K C 1.961 178.648 176.600 0.145 0.000 1.052 89 K CA 0.845 57.203 56.287 0.117 0.000 0.945 89 K CB 0.074 32.621 32.500 0.078 0.000 0.722 89 K HN 0.082 nan 8.250 nan 0.000 0.443 90 K N 0.956 121.449 120.400 0.155 0.000 2.026 90 K HA -0.083 4.197 4.320 -0.066 0.000 0.208 90 K C 2.168 178.876 176.600 0.180 0.000 1.048 90 K CA 1.028 57.407 56.287 0.154 0.000 0.929 90 K CB -0.128 32.473 32.500 0.168 0.000 0.713 90 K HN 0.062 nan 8.250 nan 0.000 0.439 91 L N 0.930 122.303 121.223 0.250 0.000 1.994 91 L HA -0.219 4.081 4.340 -0.066 0.000 0.208 91 L C 2.514 179.459 176.870 0.125 0.000 1.071 91 L CA 1.366 56.336 54.840 0.218 0.000 0.745 91 L CB -0.284 41.968 42.059 0.322 0.000 0.892 91 L HN 0.247 nan 8.230 nan 0.000 0.431 92 E N -0.353 119.990 120.200 0.239 0.000 2.171 92 E HA -0.255 4.055 4.350 -0.066 0.000 0.197 92 E C 2.032 178.711 176.600 0.132 0.000 0.997 92 E CA 1.348 57.877 56.400 0.215 0.000 0.810 92 E CB 0.037 29.917 29.700 0.300 0.000 0.738 92 E HN 0.505 nan 8.360 nan 0.000 0.467 93 A N 0.838 123.730 122.820 0.121 0.000 1.878 93 A HA 0.293 4.574 4.320 -0.066 0.000 0.213 93 A C 1.369 179.004 177.584 0.086 0.000 1.192 93 A CA 0.638 52.729 52.037 0.089 0.000 0.619 93 A CB -0.558 18.491 19.000 0.081 0.000 0.837 93 A HN 0.323 nan 8.150 nan 0.000 0.446 94 A N 0.421 123.303 122.820 0.103 0.000 2.565 94 A HA 0.223 4.503 4.320 -0.066 0.000 0.237 94 A C 0.538 178.223 177.584 0.169 0.000 1.053 94 A CA 0.515 52.630 52.037 0.130 0.000 0.755 94 A CB 0.088 19.166 19.000 0.130 0.000 0.980 94 A HN 0.480 nan 8.150 nan 0.000 0.506 95 D N 0.307 120.841 120.400 0.223 0.000 2.323 95 D HA 0.090 4.690 4.640 -0.066 0.000 0.218 95 D C 0.070 176.727 176.300 0.596 0.000 0.973 95 D CA 0.763 54.953 54.000 0.316 0.000 0.890 95 D CB 0.217 41.020 40.800 0.005 0.000 1.011 95 D HN 0.411 nan 8.370 nan 0.000 0.499 96 L N 1.202 122.737 121.223 0.519 0.000 2.341 96 L HA 0.393 4.693 4.340 -0.066 0.000 0.278 96 L C -1.248 175.729 176.870 0.178 0.000 1.005 96 L CA -0.614 54.488 54.840 0.437 0.000 0.818 96 L CB 2.196 44.458 42.059 0.338 0.000 1.259 96 L HN -0.343 nan 8.230 nan 0.000 0.418 97 V N 6.445 126.417 119.914 0.097 0.000 2.444 97 V HA 0.486 4.566 4.120 -0.066 0.000 0.294 97 V C -0.120 175.826 176.094 -0.245 0.000 1.022 97 V CA -0.426 61.802 62.300 -0.121 0.000 0.850 97 V CB 1.534 33.286 31.823 -0.118 0.000 0.992 97 V HN 0.611 nan 8.190 nan 0.000 0.426 98 I N 4.929 125.305 120.570 -0.323 0.000 2.354 98 I HA 0.454 4.584 4.170 -0.066 0.000 0.292 98 I C -0.967 174.913 176.117 -0.394 0.000 0.989 98 I CA -0.231 60.949 61.300 -0.200 0.000 1.188 98 I CB 1.380 39.342 38.000 -0.063 0.000 1.342 98 I HN 0.430 nan 8.210 nan 0.000 0.457 99 F N 4.749 124.718 119.950 0.032 0.000 2.332 99 F HA 0.351 4.840 4.527 -0.062 0.000 0.368 99 F C 0.318 176.205 175.800 0.146 0.000 1.110 99 F CA -0.624 57.418 58.000 0.069 0.000 1.087 99 F CB 1.163 40.261 39.000 0.164 0.000 1.235 99 F HN 0.384 nan 8.300 nan 0.000 0.470 100 Q N 5.637 125.554 119.800 0.194 0.000 2.314 100 Q HA 0.642 4.942 4.340 -0.066 0.000 0.259 100 Q C -1.368 174.764 176.000 0.220 0.000 0.951 100 Q CA -0.456 55.391 55.803 0.073 0.000 0.909 100 Q CB 0.779 29.504 28.738 -0.022 0.000 1.236 100 Q HN 0.494 nan 8.270 nan 0.000 0.444 101 F N 1.728 121.668 119.950 -0.017 0.000 2.744 101 F HA 0.767 5.253 4.527 -0.067 0.000 0.311 101 F C -3.056 172.744 175.800 -0.001 0.000 1.144 101 F CA -2.231 55.780 58.000 0.019 0.000 0.938 101 F CB 1.002 40.016 39.000 0.023 0.000 1.292 101 F HN 0.314 nan 8.300 nan 0.000 0.444 102 P HA 0.305 nan 4.420 nan 0.000 0.288 102 P C -0.990 176.381 177.300 0.118 0.000 1.267 102 P CA -0.258 62.861 63.100 0.032 0.000 0.815 102 P CB 2.264 34.035 31.700 0.117 0.000 0.989 103 L N 3.388 124.581 121.223 -0.051 0.000 2.462 103 L HA 0.096 4.397 4.340 -0.066 0.000 0.272 103 L C 0.074 176.905 176.870 -0.064 0.000 1.166 103 L CA 1.048 55.883 54.840 -0.007 0.000 0.880 103 L CB -0.339 41.608 42.059 -0.188 0.000 1.142 103 L HN 0.321 nan 8.230 nan 0.000 0.473 104 Q N 4.963 124.768 119.800 0.007 0.000 2.309 104 Q HA 0.200 4.500 4.340 -0.066 0.000 0.270 104 Q C -1.216 174.825 176.000 0.069 0.000 1.023 104 Q CA -0.604 55.169 55.803 -0.050 0.000 0.758 104 Q CB 1.014 29.792 28.738 0.067 0.000 1.247 104 Q HN 0.753 nan 8.270 nan 0.000 0.455 105 W N 3.166 124.434 121.300 -0.054 0.000 6.111 105 W HA -0.277 4.388 4.660 0.010 0.000 0.409 105 W C -0.633 176.036 176.519 0.249 0.000 1.586 105 W CA 0.038 57.444 57.345 0.101 0.000 1.027 105 W CB -1.818 27.724 29.460 0.137 0.000 2.784 105 W HN 0.847 nan 8.180 nan 0.000 1.485 106 F N -1.258 118.784 119.950 0.154 0.000 3.090 106 F HA -0.191 4.298 4.527 -0.063 0.000 0.282 106 F C 1.204 177.081 175.800 0.129 0.000 0.923 106 F CA 1.350 59.425 58.000 0.126 0.000 0.977 106 F CB -1.567 37.523 39.000 0.150 0.000 0.954 106 F HN 0.363 nan 8.300 nan 0.000 0.695 107 G N -1.435 107.493 108.800 0.214 0.000 2.650 107 G HA2 0.613 4.533 3.960 -0.066 0.000 0.310 107 G HA3 0.613 4.533 3.960 -0.066 0.000 0.310 107 G C -0.812 174.157 174.900 0.114 0.000 1.270 107 G CA -0.190 45.008 45.100 0.163 0.000 0.810 107 G HN 0.696 nan 8.290 nan 0.000 0.493 108 V N -1.349 118.533 119.914 -0.054 0.000 2.785 108 V HA 0.684 4.764 4.120 -0.066 0.000 0.300 108 V C -2.352 173.674 176.094 -0.113 0.000 1.062 108 V CA -1.872 60.227 62.300 -0.333 0.000 1.029 108 V CB 0.951 32.448 31.823 -0.543 0.000 1.024 108 V HN 0.490 nan 8.190 nan 0.000 0.477 109 P HA 0.222 nan 4.420 nan 0.000 0.269 109 P C 0.811 178.114 177.300 0.006 0.000 1.215 109 P CA 0.558 63.672 63.100 0.023 0.000 0.780 109 P CB 0.749 32.490 31.700 0.069 0.000 0.898 110 A N 3.237 126.086 122.820 0.048 0.000 1.927 110 A HA -0.240 4.040 4.320 -0.066 0.000 0.220 110 A C 2.041 179.639 177.584 0.023 0.000 1.185 110 A CA 1.792 53.851 52.037 0.036 0.000 0.639 110 A CB -1.614 17.412 19.000 0.042 0.000 0.820 110 A HN 0.684 nan 8.150 nan 0.000 0.451 111 I N -1.235 119.336 120.570 0.002 0.000 2.361 111 I HA -0.210 3.920 4.170 -0.066 0.000 0.251 111 I C 2.167 178.297 176.117 0.022 0.000 1.133 111 I CA 1.472 62.771 61.300 -0.001 0.000 1.413 111 I CB 0.020 37.918 38.000 -0.169 0.000 1.073 111 I HN 0.399 nan 8.210 nan 0.000 0.424 112 L N 0.800 121.974 121.223 -0.081 0.000 2.209 112 L HA -0.090 4.210 4.340 -0.066 0.000 0.207 112 L C 2.222 179.001 176.870 -0.152 0.000 1.094 112 L CA 1.648 56.354 54.840 -0.223 0.000 0.790 112 L CB -0.767 41.078 42.059 -0.356 0.000 0.932 112 L HN 0.037 nan 8.230 nan 0.000 0.447 113 K N 0.024 120.423 120.400 -0.001 0.000 2.057 113 K HA -0.039 4.241 4.320 -0.066 0.000 0.207 113 K C 1.992 178.677 176.600 0.142 0.000 1.049 113 K CA 1.678 58.045 56.287 0.132 0.000 0.931 113 K CB -1.015 31.524 32.500 0.065 0.000 0.714 113 K HN 0.354 nan 8.250 nan 0.000 0.440 114 G N -0.581 108.293 108.800 0.123 0.000 2.422 114 G HA2 -0.256 3.664 3.960 -0.066 0.000 0.218 114 G HA3 -0.256 3.664 3.960 -0.066 0.000 0.218 114 G C 1.421 176.495 174.900 0.290 0.000 1.140 114 G CA 0.667 45.863 45.100 0.161 0.000 0.775 114 G HN 0.526 nan 8.290 nan 0.000 0.545 115 W N 0.999 122.341 121.300 0.068 0.000 2.355 115 W HA -0.027 4.591 4.660 -0.070 0.000 0.309 115 W C 2.124 178.569 176.519 -0.124 0.000 1.206 115 W CA 1.368 58.667 57.345 -0.076 0.000 1.284 115 W CB -0.342 28.763 29.460 -0.591 0.000 1.145 115 W HN 0.137 nan 8.180 nan 0.000 0.502 116 F N 1.131 121.099 119.950 0.030 0.000 2.102 116 F HA -0.195 4.290 4.527 -0.069 0.000 0.298 116 F C 2.353 178.036 175.800 -0.194 0.000 1.105 116 F CA 2.166 59.929 58.000 -0.394 0.000 1.239 116 F CB -1.308 37.446 39.000 -0.411 0.000 0.991 116 F HN -0.010 nan 8.300 nan 0.000 0.474 117 E N -0.184 120.097 120.200 0.135 0.000 2.110 117 E HA -0.197 4.113 4.350 -0.066 0.000 0.193 117 E C 2.245 178.932 176.600 0.144 0.000 0.988 117 E CA 1.234 57.696 56.400 0.103 0.000 0.804 117 E CB -0.234 29.479 29.700 0.021 0.000 0.745 117 E HN 0.445 nan 8.360 nan 0.000 0.458 118 R N 0.135 120.709 120.500 0.124 0.000 2.173 118 R HA 0.028 4.329 4.340 -0.066 0.000 0.208 118 R C 2.248 178.632 176.300 0.141 0.000 1.035 118 R CA 0.473 56.676 56.100 0.171 0.000 1.004 118 R CB 0.265 30.648 30.300 0.138 0.000 0.917 118 R HN 0.025 nan 8.270 nan 0.000 0.462 119 V N 0.057 119.982 119.914 0.018 0.000 2.492 119 V HA -0.016 4.064 4.120 -0.066 0.000 0.241 119 V C 0.636 176.979 176.094 0.415 0.000 1.041 119 V CA 0.830 63.131 62.300 0.001 0.000 1.057 119 V CB -0.164 31.333 31.823 -0.542 0.000 0.711 119 V HN 0.065 nan 8.190 nan 0.000 0.468 120 F N 2.239 122.299 119.950 0.183 0.000 2.678 120 F HA 0.272 4.761 4.527 -0.063 0.000 0.358 120 F C 0.439 176.446 175.800 0.346 0.000 1.256 120 F CA -1.143 57.067 58.000 0.351 0.000 1.278 120 F CB -1.241 37.966 39.000 0.344 0.000 1.681 120 F HN -0.034 nan 8.300 nan 0.000 0.661 121 I N 0.521 121.335 120.570 0.406 0.000 2.581 121 I HA 0.203 4.334 4.170 -0.066 0.000 0.288 121 I C 1.298 177.363 176.117 -0.087 0.000 1.047 121 I CA -0.611 60.801 61.300 0.187 0.000 1.374 121 I CB 0.566 38.577 38.000 0.019 0.000 1.423 121 I HN 0.343 nan 8.210 nan 0.000 0.549 122 G N 2.982 111.615 108.800 -0.278 0.000 2.484 122 G HA2 0.189 4.110 3.960 -0.066 0.000 0.235 122 G HA3 0.189 4.110 3.960 -0.066 0.000 0.235 122 G C 0.611 175.141 174.900 -0.617 0.000 1.282 122 G CA 0.106 44.644 45.100 -0.936 0.000 0.857 122 G HN 0.809 nan 8.290 nan 0.000 0.571 123 E N -0.237 119.542 120.200 -0.702 0.000 4.386 123 E HA -0.298 4.012 4.350 -0.066 0.000 0.158 123 E C 1.409 177.764 176.600 -0.409 0.000 1.059 123 E CA 1.882 58.056 56.400 -0.377 0.000 2.597 123 E CB -1.377 28.290 29.700 -0.055 0.000 1.637 123 E HN 0.585 nan 8.360 nan 0.000 0.562 124 F N 1.303 120.771 119.950 -0.803 0.000 2.060 124 F HA 0.055 4.542 4.527 -0.067 0.000 0.295 124 F C 2.270 177.685 175.800 -0.642 0.000 1.120 124 F CA 2.975 60.475 58.000 -0.833 0.000 1.205 124 F CB -0.515 37.774 39.000 -1.185 0.000 0.986 124 F HN 0.145 nan 8.300 nan 0.000 0.470 125 A N -1.886 120.392 122.820 -0.904 0.000 2.147 125 A HA 0.245 4.525 4.320 -0.066 0.000 0.211 125 A C -0.515 176.588 177.584 -0.801 0.000 1.160 125 A CA 0.840 52.171 52.037 -1.178 0.000 0.781 125 A CB -0.681 17.951 19.000 -0.614 0.000 0.842 125 A HN 0.676 nan 8.150 nan 0.000 0.475 126 Y N -3.078 116.842 120.300 -0.633 0.000 2.741 126 Y HA 0.589 5.101 4.550 -0.063 0.000 0.339 126 Y C -0.849 174.754 175.900 -0.495 0.000 1.226 126 Y CA -0.872 56.890 58.100 -0.563 0.000 1.072 126 Y CB 0.430 38.688 38.460 -0.337 0.000 1.331 126 Y HN 0.138 nan 8.280 nan 0.000 0.453 127 T N -1.944 112.344 114.554 -0.445 0.000 2.982 127 T HA 0.328 4.638 4.350 -0.066 0.000 0.321 127 T C -0.842 173.652 174.700 -0.343 0.000 1.229 127 T CA -0.736 61.068 62.100 -0.494 0.000 1.044 127 T CB 0.872 69.540 68.868 -0.333 0.000 1.184 127 T HN 0.668 nan 8.240 nan 0.000 0.477 128 Y N 1.092 121.443 120.300 0.084 0.000 2.497 128 Y HA 0.267 4.776 4.550 -0.067 0.000 0.292 128 Y C 2.559 178.484 175.900 0.042 0.000 1.137 128 Y CA 0.611 58.764 58.100 0.088 0.000 1.285 128 Y CB -0.720 37.863 38.460 0.206 0.000 0.991 128 Y HN 0.900 nan 8.280 nan 0.000 0.556 129 A N -0.479 122.398 122.820 0.096 0.000 2.132 129 A HA 0.524 4.805 4.320 -0.066 0.000 0.213 129 A C 1.599 179.172 177.584 -0.019 0.000 1.154 129 A CA 0.710 52.788 52.037 0.069 0.000 0.753 129 A CB -0.271 18.761 19.000 0.054 0.000 0.826 129 A HN 0.210 nan 8.150 nan 0.000 0.469 130 A N -0.272 122.477 122.820 -0.117 0.000 3.176 130 A HA 0.615 4.895 4.320 -0.066 0.000 0.265 130 A C 0.221 177.609 177.584 -0.327 0.000 0.936 130 A CA -0.502 51.427 52.037 -0.180 0.000 1.033 130 A CB -0.410 18.474 19.000 -0.194 0.000 1.158 130 A HN 0.355 nan 8.150 nan 0.000 0.485 131 M N -0.299 119.090 119.600 -0.352 0.000 2.167 131 M HA 0.275 4.715 4.480 -0.066 0.000 0.300 131 M C 0.991 176.958 176.300 -0.554 0.000 1.171 131 M CA 0.372 55.239 55.300 -0.721 0.000 1.171 131 M CB -0.114 32.129 32.600 -0.593 0.000 1.396 131 M HN 0.583 nan 8.290 nan 0.000 0.466 132 Y N -0.385 119.461 120.300 -0.757 0.000 2.687 132 Y HA -0.497 4.012 4.550 -0.068 0.000 0.463 132 Y C 1.595 177.129 175.900 -0.610 0.000 1.067 132 Y CA 2.123 59.782 58.100 -0.736 0.000 2.827 132 Y CB -1.887 36.248 38.460 -0.542 0.000 1.087 132 Y HN 0.718 nan 8.280 nan 0.000 0.622 133 D N 0.094 120.383 120.400 -0.186 0.000 2.191 133 D HA -0.204 4.396 4.640 -0.066 0.000 0.190 133 D C 1.455 177.694 176.300 -0.101 0.000 1.007 133 D CA 2.577 56.542 54.000 -0.059 0.000 0.865 133 D CB -0.307 40.521 40.800 0.046 0.000 0.929 133 D HN 0.536 nan 8.370 nan 0.000 0.447 134 K N 0.355 120.669 120.400 -0.144 0.000 2.437 134 K HA 0.243 4.523 4.320 -0.066 0.000 0.198 134 K C 0.959 177.408 176.600 -0.251 0.000 1.024 134 K CA -0.147 56.047 56.287 -0.154 0.000 1.148 134 K CB 0.792 33.224 32.500 -0.112 0.000 0.860 134 K HN 0.062 nan 8.250 nan 0.000 0.515 135 G N 2.163 110.750 108.800 -0.355 0.000 2.614 135 G HA2 0.016 3.937 3.960 -0.066 0.000 0.239 135 G HA3 0.016 3.937 3.960 -0.066 0.000 0.239 135 G C -1.832 172.798 174.900 -0.450 0.000 1.240 135 G CA -1.076 43.737 45.100 -0.479 0.000 0.842 135 G HN -0.101 nan 8.290 nan 0.000 0.584 136 P HA -0.111 nan 4.420 nan 0.000 0.218 136 P C 0.889 177.939 177.300 -0.418 0.000 1.146 136 P CA 1.065 63.807 63.100 -0.597 0.000 0.813 136 P CB 0.058 31.201 31.700 -0.927 0.000 0.778 137 F N -0.790 118.860 119.950 -0.501 0.000 2.660 137 F HA 0.200 4.687 4.527 -0.068 0.000 0.302 137 F C 1.835 177.412 175.800 -0.372 0.000 1.103 137 F CA -0.684 56.962 58.000 -0.590 0.000 1.340 137 F CB -1.132 37.129 39.000 -1.232 0.000 1.048 137 F HN -0.046 nan 8.300 nan 0.000 0.551 138 R N -0.852 119.596 120.500 -0.086 0.000 2.211 138 R HA -0.119 4.181 4.340 -0.066 0.000 0.240 138 R C 1.113 177.451 176.300 0.063 0.000 1.144 138 R CA 1.685 57.779 56.100 -0.009 0.000 0.992 138 R CB -0.986 29.292 30.300 -0.036 0.000 0.869 138 R HN 0.061 nan 8.270 nan 0.000 0.462 139 S N -0.178 115.567 115.700 0.074 0.000 2.634 139 S HA 0.164 4.594 4.470 -0.066 0.000 0.221 139 S C -0.203 174.539 174.600 0.237 0.000 0.952 139 S CA -0.163 58.123 58.200 0.142 0.000 0.930 139 S CB 0.212 63.487 63.200 0.125 0.000 0.780 139 S HN 0.295 nan 8.310 nan 0.000 0.498 140 K N 1.143 121.671 120.400 0.212 0.000 2.306 140 K HA 0.551 4.832 4.320 -0.066 0.000 0.236 140 K C -0.700 176.155 176.600 0.425 0.000 1.013 140 K CA -0.807 55.693 56.287 0.355 0.000 0.857 140 K CB 1.468 34.109 32.500 0.235 0.000 1.214 140 K HN -0.054 nan 8.250 nan 0.000 0.449 141 K N 0.457 121.145 120.400 0.479 0.000 2.422 141 K HA 0.648 4.929 4.320 -0.066 0.000 0.251 141 K C -1.387 175.387 176.600 0.291 0.000 0.933 141 K CA -0.871 55.605 56.287 0.315 0.000 0.798 141 K CB 2.253 34.735 32.500 -0.031 0.000 1.238 141 K HN 0.654 nan 8.250 nan 0.000 0.428 142 A N 1.688 124.577 122.820 0.115 0.000 2.401 142 A HA 0.812 5.093 4.320 -0.066 0.000 0.310 142 A C -1.180 176.452 177.584 0.080 0.000 1.075 142 A CA -0.698 51.301 52.037 -0.063 0.000 0.746 142 A CB 1.460 20.132 19.000 -0.547 0.000 1.277 142 A HN 0.356 nan 8.150 nan 0.000 0.425 143 V N 1.673 121.672 119.914 0.142 0.000 2.888 143 V HA 0.441 4.521 4.120 -0.066 0.000 0.309 143 V C -0.775 175.452 176.094 0.222 0.000 1.114 143 V CA -0.411 61.989 62.300 0.168 0.000 0.940 143 V CB 1.905 33.842 31.823 0.190 0.000 1.021 143 V HN 0.786 nan 8.190 nan 0.000 0.426 144 L N 2.675 123.988 121.223 0.150 0.000 2.287 144 L HA 0.580 4.880 4.340 -0.066 0.000 0.287 144 L C 0.126 176.926 176.870 -0.116 0.000 1.022 144 L CA -0.134 54.783 54.840 0.129 0.000 0.814 144 L CB 1.789 43.928 42.059 0.133 0.000 1.217 144 L HN 0.689 nan 8.230 nan 0.000 0.420 145 S N 5.198 120.758 115.700 -0.232 0.000 2.520 145 S HA 0.645 5.075 4.470 -0.066 0.000 0.324 145 S C -0.503 173.730 174.600 -0.612 0.000 1.069 145 S CA -0.488 57.405 58.200 -0.511 0.000 1.121 145 S CB 0.060 62.889 63.200 -0.620 0.000 0.971 145 S HN 0.422 nan 8.310 nan 0.000 0.463 146 I N 3.960 124.141 120.570 -0.648 0.000 2.603 146 I HA 0.485 4.616 4.170 -0.066 0.000 0.300 146 I C 0.198 175.996 176.117 -0.532 0.000 1.017 146 I CA -0.784 60.059 61.300 -0.762 0.000 1.098 146 I CB 2.493 40.049 38.000 -0.739 0.000 1.279 146 I HN 0.559 nan 8.210 nan 0.000 0.437 147 T N 0.425 114.725 114.554 -0.425 0.000 2.887 147 T HA 0.765 5.075 4.350 -0.066 0.000 0.288 147 T C -0.341 174.216 174.700 -0.239 0.000 1.021 147 T CA -0.679 61.261 62.100 -0.267 0.000 1.000 147 T CB 1.933 70.738 68.868 -0.106 0.000 1.034 147 T HN 0.770 nan 8.240 nan 0.000 0.467 148 T N -1.450 112.990 114.554 -0.189 0.000 2.887 148 T HA 0.699 5.009 4.350 -0.066 0.000 0.292 148 T C 1.129 175.802 174.700 -0.044 0.000 1.087 148 T CA -0.274 61.758 62.100 -0.112 0.000 1.009 148 T CB 1.487 70.331 68.868 -0.041 0.000 1.203 148 T HN 0.788 nan 8.240 nan 0.000 0.518 149 G N -0.172 108.601 108.800 -0.044 0.000 2.545 149 G HA2 0.446 4.366 3.960 -0.066 0.000 0.212 149 G HA3 0.446 4.366 3.960 -0.066 0.000 0.212 149 G C 0.757 175.653 174.900 -0.006 0.000 1.144 149 G CA 0.066 45.124 45.100 -0.070 0.000 0.813 149 G HN 1.100 nan 8.290 nan 0.000 0.531 150 G N 0.604 109.474 108.800 0.117 0.000 2.503 150 G HA2 0.419 4.339 3.960 -0.066 0.000 0.257 150 G HA3 0.419 4.339 3.960 -0.066 0.000 0.257 150 G C 0.460 175.510 174.900 0.251 0.000 1.214 150 G CA 0.497 45.700 45.100 0.172 0.000 0.839 150 G HN 0.550 nan 8.290 nan 0.000 0.559 151 S N 0.292 116.050 115.700 0.096 0.000 2.614 151 S HA 0.381 4.812 4.470 -0.066 0.000 0.265 151 S C 1.716 176.235 174.600 -0.134 0.000 1.303 151 S CA 0.074 58.297 58.200 0.038 0.000 1.000 151 S CB 1.419 64.608 63.200 -0.019 0.000 0.935 151 S HN 0.979 nan 8.310 nan 0.000 0.551 152 G N 0.726 109.260 108.800 -0.444 0.000 2.448 152 G HA2 -0.183 3.738 3.960 -0.066 0.000 0.219 152 G HA3 -0.183 3.738 3.960 -0.066 0.000 0.219 152 G C 1.558 176.189 174.900 -0.449 0.000 1.127 152 G CA 0.848 45.307 45.100 -1.069 0.000 0.766 152 G HN 0.992 nan 8.290 nan 0.000 0.552 153 S N 0.322 115.876 115.700 -0.244 0.000 2.406 153 S HA 0.002 4.433 4.470 -0.066 0.000 0.228 153 S C 2.308 176.813 174.600 -0.159 0.000 1.020 153 S CA 1.037 59.145 58.200 -0.153 0.000 0.965 153 S CB -0.326 62.807 63.200 -0.112 0.000 0.798 153 S HN 0.333 nan 8.310 nan 0.000 0.488 154 M N -0.233 119.231 119.600 -0.227 0.000 2.358 154 M HA 0.012 4.452 4.480 -0.066 0.000 0.264 154 M C 0.711 176.802 176.300 -0.349 0.000 1.064 154 M CA 1.272 56.358 55.300 -0.358 0.000 1.093 154 M CB -0.410 31.890 32.600 -0.500 0.000 1.401 154 M HN 0.341 nan 8.290 nan 0.000 0.440 155 Y N -0.339 119.955 120.300 -0.010 0.000 2.555 155 Y HA 0.197 4.703 4.550 -0.072 0.000 0.259 155 Y C 1.368 177.284 175.900 0.025 0.000 1.179 155 Y CA -0.862 57.282 58.100 0.074 0.000 1.230 155 Y CB -0.211 38.320 38.460 0.118 0.000 1.146 155 Y HN 0.078 nan 8.280 nan 0.000 0.526 156 S N -1.146 114.595 115.700 0.068 0.000 2.681 156 S HA 0.240 4.670 4.470 -0.066 0.000 0.270 156 S C 1.233 175.864 174.600 0.051 0.000 1.209 156 S CA -0.675 57.553 58.200 0.046 0.000 0.988 156 S CB 0.799 63.995 63.200 -0.007 0.000 1.006 156 S HN 0.311 nan 8.310 nan 0.000 0.558 157 L N -0.075 121.175 121.223 0.044 0.000 2.189 157 L HA -0.180 4.121 4.340 -0.066 0.000 0.214 157 L C 1.842 178.722 176.870 0.017 0.000 1.097 157 L CA 1.387 56.249 54.840 0.037 0.000 0.764 157 L CB -0.713 41.366 42.059 0.033 0.000 0.900 157 L HN 0.688 nan 8.230 nan 0.000 0.436 158 Q N -0.548 119.252 119.800 0.001 0.000 2.219 158 Q HA 0.226 4.526 4.340 -0.066 0.000 0.209 158 Q C 0.764 176.742 176.000 -0.038 0.000 0.854 158 Q CA 0.036 55.830 55.803 -0.016 0.000 0.960 158 Q CB 0.665 29.392 28.738 -0.019 0.000 1.116 158 Q HN 0.307 nan 8.270 nan 0.000 0.500 159 G N 0.603 109.378 108.800 -0.042 0.000 2.507 159 G HA2 0.317 4.238 3.960 -0.066 0.000 0.271 159 G HA3 0.317 4.238 3.960 -0.066 0.000 0.271 159 G C 0.920 175.755 174.900 -0.110 0.000 1.189 159 G CA -0.575 44.467 45.100 -0.097 0.000 0.859 159 G HN 0.364 nan 8.290 nan 0.000 0.542 160 I N -1.443 119.008 120.570 -0.198 0.000 2.361 160 I HA -0.157 3.973 4.170 -0.066 0.000 0.251 160 I C 1.775 177.821 176.117 -0.118 0.000 1.133 160 I CA 0.999 62.188 61.300 -0.185 0.000 1.413 160 I CB -0.413 37.434 38.000 -0.255 0.000 1.073 160 I HN 0.372 nan 8.210 nan 0.000 0.424 161 H N 1.959 120.984 119.070 -0.075 0.000 2.502 161 H HA 0.299 4.816 4.556 -0.065 0.000 0.283 161 H C 1.498 176.862 175.328 0.060 0.000 1.015 161 H CA 0.500 56.552 56.048 0.005 0.000 1.298 161 H CB -0.387 29.378 29.762 0.005 0.000 1.411 161 H HN 0.597 nan 8.280 nan 0.000 0.556 162 G N 0.723 109.614 108.800 0.151 0.000 2.685 162 G HA2 -0.235 3.685 3.960 -0.066 0.000 0.387 162 G HA3 -0.235 3.685 3.960 -0.066 0.000 0.387 162 G C -0.914 174.117 174.900 0.218 0.000 1.324 162 G CA -0.308 44.874 45.100 0.136 0.000 0.878 162 G HN 0.336 nan 8.290 nan 0.000 0.527 163 D N -0.137 120.361 120.400 0.164 0.000 2.412 163 D HA 0.288 4.888 4.640 -0.066 0.000 0.257 163 D C 1.673 178.114 176.300 0.236 0.000 1.217 163 D CA 0.271 54.378 54.000 0.179 0.000 0.897 163 D CB 0.870 41.737 40.800 0.113 0.000 1.132 163 D HN 0.594 nan 8.370 nan 0.000 0.493 164 M N 4.228 123.995 119.600 0.278 0.000 2.346 164 M HA -0.130 4.310 4.480 -0.066 0.000 0.263 164 M C 1.098 177.505 176.300 0.178 0.000 1.064 164 M CA 1.415 56.855 55.300 0.232 0.000 1.083 164 M CB -0.247 32.469 32.600 0.194 0.000 1.399 164 M HN 0.374 nan 8.290 nan 0.000 0.435 165 N N -0.477 118.325 118.700 0.169 0.000 2.309 165 N HA -0.105 4.596 4.740 -0.066 0.000 0.182 165 N C 1.596 177.234 175.510 0.213 0.000 1.018 165 N CA 1.548 54.700 53.050 0.171 0.000 0.876 165 N CB -0.094 38.475 38.487 0.138 0.000 0.972 165 N HN 0.335 nan 8.380 nan 0.000 0.434 166 V N 1.618 121.644 119.914 0.186 0.000 2.379 166 V HA -0.111 3.969 4.120 -0.066 0.000 0.245 166 V C 2.268 178.509 176.094 0.244 0.000 1.044 166 V CA 0.959 63.372 62.300 0.189 0.000 1.036 166 V CB -0.217 31.679 31.823 0.122 0.000 0.664 166 V HN 0.185 nan 8.190 nan 0.000 0.453 167 I N -0.291 120.414 120.570 0.225 0.000 2.226 167 I HA -0.243 3.887 4.170 -0.066 0.000 0.245 167 I C 2.223 178.462 176.117 0.203 0.000 1.100 167 I CA 1.618 63.054 61.300 0.227 0.000 1.374 167 I CB -0.268 37.884 38.000 0.254 0.000 1.057 167 I HN 0.252 nan 8.210 nan 0.000 0.413 168 L N -0.429 120.911 121.223 0.194 0.000 2.291 168 L HA -0.184 4.117 4.340 -0.066 0.000 0.214 168 L C 2.401 179.387 176.870 0.192 0.000 1.120 168 L CA 0.767 55.705 54.840 0.165 0.000 0.799 168 L CB -0.566 41.579 42.059 0.143 0.000 0.925 168 L HN 0.520 nan 8.230 nan 0.000 0.446 169 W N 2.867 124.231 121.300 0.107 0.000 2.301 169 W HA -0.213 4.402 4.660 -0.074 0.000 0.325 169 W C -0.718 175.855 176.519 0.089 0.000 1.250 169 W CA 1.966 59.384 57.345 0.122 0.000 1.261 169 W CB -1.564 27.960 29.460 0.107 0.000 1.157 169 W HN 0.110 nan 8.180 nan 0.000 0.473 170 P HA -0.222 nan 4.420 nan 0.000 0.216 170 P C 1.663 178.814 177.300 -0.247 0.000 1.150 170 P CA 2.483 65.489 63.100 -0.156 0.000 0.843 170 P CB -0.320 31.393 31.700 0.022 0.000 0.787 171 I N -1.222 119.243 120.570 -0.175 0.000 2.206 171 I HA -0.198 3.933 4.170 -0.066 0.000 0.239 171 I C 2.521 178.490 176.117 -0.247 0.000 1.078 171 I CA 1.299 62.463 61.300 -0.227 0.000 1.367 171 I CB -0.800 37.123 38.000 -0.129 0.000 1.078 171 I HN -0.093 nan 8.210 nan 0.000 0.413 172 Q N -0.033 119.678 119.800 -0.149 0.000 2.119 172 Q HA -0.173 4.128 4.340 -0.066 0.000 0.201 172 Q C 2.354 178.210 176.000 -0.240 0.000 0.972 172 Q CA 1.867 57.628 55.803 -0.071 0.000 0.847 172 Q CB -0.152 28.667 28.738 0.135 0.000 0.903 172 Q HN 0.410 nan 8.270 nan 0.000 0.433 173 S N -0.195 115.183 115.700 -0.536 0.000 2.355 173 S HA -0.005 4.426 4.470 -0.066 0.000 0.216 173 S C 2.003 176.380 174.600 -0.372 0.000 1.037 173 S CA 0.887 58.618 58.200 -0.781 0.000 0.955 173 S CB -0.445 61.702 63.200 -1.755 0.000 0.877 173 S HN 0.465 nan 8.310 nan 0.000 0.488 174 G N 1.292 109.830 108.800 -0.438 0.000 2.442 174 G HA2 -0.072 3.848 3.960 -0.066 0.000 0.219 174 G HA3 -0.072 3.848 3.960 -0.066 0.000 0.219 174 G C 1.312 176.036 174.900 -0.294 0.000 1.141 174 G CA 1.097 46.023 45.100 -0.290 0.000 0.763 174 G HN 0.562 nan 8.290 nan 0.000 0.554 175 I N -0.694 119.699 120.570 -0.295 0.000 2.962 175 I HA 0.155 4.285 4.170 -0.066 0.000 0.246 175 I C 2.551 178.666 176.117 -0.003 0.000 1.091 175 I CA 0.011 61.137 61.300 -0.291 0.000 1.469 175 I CB -0.283 37.293 38.000 -0.706 0.000 1.324 175 I HN 0.039 nan 8.210 nan 0.000 0.461 176 L N 0.355 121.562 121.223 -0.026 0.000 1.973 176 L HA -0.228 4.073 4.340 -0.066 0.000 0.208 176 L C 2.776 179.848 176.870 0.336 0.000 1.073 176 L CA 1.791 56.783 54.840 0.253 0.000 0.746 176 L CB -0.971 41.126 42.059 0.063 0.000 0.891 176 L HN 0.320 nan 8.230 nan 0.000 0.433 177 H N -0.397 118.647 119.070 -0.043 0.000 2.491 177 H HA -0.205 4.311 4.556 -0.067 0.000 0.290 177 H C 1.822 177.085 175.328 -0.108 0.000 1.050 177 H CA 1.043 57.008 56.048 -0.139 0.000 1.309 177 H CB -0.121 29.196 29.762 -0.741 0.000 1.392 177 H HN 0.266 nan 8.280 nan 0.000 0.554 178 F N -0.226 119.479 119.950 -0.409 0.000 2.216 178 F HA -0.157 4.333 4.527 -0.061 0.000 0.300 178 F C 1.793 177.206 175.800 -0.645 0.000 1.085 178 F CA 1.228 58.670 58.000 -0.931 0.000 1.326 178 F CB -0.344 38.172 39.000 -0.806 0.000 1.027 178 F HN 0.181 nan 8.300 nan 0.000 0.497 179 C N 0.849 119.976 119.300 -0.288 0.000 2.613 179 C HA 0.470 4.890 4.460 -0.066 0.000 0.273 179 C C 1.935 176.625 174.990 -0.500 0.000 1.304 179 C CA 0.575 59.335 59.018 -0.429 0.000 1.702 179 C CB -1.054 26.501 27.740 -0.308 0.000 1.792 179 C HN 0.891 nan 8.230 nan 0.000 0.588 180 G N -0.075 108.496 108.800 -0.382 0.000 2.238 180 G HA2 -0.219 3.701 3.960 -0.066 0.000 0.217 180 G HA3 -0.219 3.701 3.960 -0.066 0.000 0.217 180 G C 0.050 174.947 174.900 -0.006 0.000 0.996 180 G CA -0.510 44.429 45.100 -0.269 0.000 0.632 180 G HN 0.321 nan 8.290 nan 0.000 0.503 181 F N 2.363 122.396 119.950 0.139 0.000 2.629 181 F HA 0.323 4.810 4.527 -0.066 0.000 0.369 181 F C 1.380 177.356 175.800 0.293 0.000 1.125 181 F CA 0.669 58.810 58.000 0.235 0.000 1.330 181 F CB 0.492 39.652 39.000 0.267 0.000 1.071 181 F HN 0.186 nan 8.300 nan 0.000 0.595 182 Q N 2.377 122.469 119.800 0.488 0.000 2.303 182 Q HA 0.445 4.745 4.340 -0.066 0.000 0.257 182 Q C -1.047 175.142 176.000 0.314 0.000 0.941 182 Q CA -0.711 55.294 55.803 0.336 0.000 0.931 182 Q CB 1.849 30.690 28.738 0.172 0.000 1.215 182 Q HN 0.329 nan 8.270 nan 0.000 0.437 183 V N 4.905 125.016 119.914 0.329 0.000 2.370 183 V HA 0.318 4.399 4.120 -0.066 0.000 0.279 183 V C 0.213 176.400 176.094 0.156 0.000 1.029 183 V CA -0.570 61.887 62.300 0.262 0.000 0.870 183 V CB 0.699 32.745 31.823 0.371 0.000 0.984 183 V HN 0.646 nan 8.190 nan 0.000 0.451 184 L N 2.954 124.244 121.223 0.111 0.000 2.468 184 L HA 0.442 4.742 4.340 -0.066 0.000 0.254 184 L C 0.744 177.656 176.870 0.070 0.000 1.171 184 L CA -0.744 54.140 54.840 0.073 0.000 0.809 184 L CB 0.463 42.567 42.059 0.074 0.000 1.155 184 L HN 0.586 nan 8.230 nan 0.000 0.473 185 E N 2.291 122.522 120.200 0.052 0.000 2.415 185 E HA 0.059 4.370 4.350 -0.066 0.000 0.263 185 E C -2.197 174.423 176.600 0.034 0.000 0.995 185 E CA -1.495 54.928 56.400 0.039 0.000 0.915 185 E CB -0.084 29.637 29.700 0.034 0.000 0.951 185 E HN 0.288 nan 8.360 nan 0.000 0.449 186 P HA -0.044 nan 4.420 nan 0.000 0.271 186 P C -0.774 176.452 177.300 -0.123 0.000 1.216 186 P CA -0.201 62.869 63.100 -0.050 0.000 0.776 186 P CB 0.755 32.423 31.700 -0.054 0.000 0.881 187 Q N 2.655 122.308 119.800 -0.245 0.000 2.389 187 Q HA 0.287 4.587 4.340 -0.066 0.000 0.244 187 Q C -0.868 174.889 176.000 -0.404 0.000 1.056 187 Q CA 0.113 55.693 55.803 -0.371 0.000 0.908 187 Q CB -0.507 27.749 28.738 -0.802 0.000 1.273 187 Q HN 0.391 nan 8.270 nan 0.000 0.471 188 L N 4.065 125.089 121.223 -0.333 0.000 2.272 188 L HA 0.398 4.698 4.340 -0.066 0.000 0.284 188 L C 0.048 176.628 176.870 -0.483 0.000 1.045 188 L CA -0.690 53.859 54.840 -0.484 0.000 0.842 188 L CB 0.931 42.681 42.059 -0.515 0.000 1.224 188 L HN 0.595 nan 8.230 nan 0.000 0.430 189 T N -0.590 113.692 114.554 -0.454 0.000 2.929 189 T HA 0.395 4.705 4.350 -0.066 0.000 0.331 189 T C -0.209 174.328 174.700 -0.271 0.000 1.120 189 T CA -0.487 61.450 62.100 -0.272 0.000 0.973 189 T CB -0.143 68.640 68.868 -0.141 0.000 1.036 189 T HN 0.157 nan 8.240 nan 0.000 0.502 190 Y N 2.469 122.723 120.300 -0.076 0.000 2.379 190 Y HA 0.291 4.800 4.550 -0.069 0.000 0.337 190 Y C 1.620 177.492 175.900 -0.047 0.000 1.238 190 Y CA 0.208 58.286 58.100 -0.037 0.000 1.405 190 Y CB 0.590 39.067 38.460 0.028 0.000 1.310 190 Y HN 0.973 nan 8.280 nan 0.000 0.569 191 S N 0.297 116.094 115.700 0.162 0.000 3.348 191 S HA -0.281 4.150 4.470 -0.066 0.000 0.366 191 S C 0.788 175.372 174.600 -0.027 0.000 0.953 191 S CA 0.558 58.787 58.200 0.049 0.000 1.255 191 S CB -1.869 61.384 63.200 0.088 0.000 0.906 191 S HN 0.703 nan 8.310 nan 0.000 0.495 192 I N 1.095 121.603 120.570 -0.103 0.000 2.700 192 I HA 0.123 4.254 4.170 -0.066 0.000 0.261 192 I C 1.947 177.957 176.117 -0.179 0.000 1.219 192 I CA 1.477 62.643 61.300 -0.223 0.000 1.463 192 I CB -0.678 37.140 38.000 -0.303 0.000 1.092 192 I HN 0.635 nan 8.210 nan 0.000 0.452 193 G N -1.585 107.144 108.800 -0.117 0.000 3.141 193 G HA2 -0.067 3.853 3.960 -0.066 0.000 0.218 193 G HA3 -0.067 3.853 3.960 -0.066 0.000 0.218 193 G C 0.351 175.283 174.900 0.053 0.000 1.170 193 G CA 0.010 45.058 45.100 -0.087 0.000 0.769 193 G HN 0.442 nan 8.290 nan 0.000 0.546 194 H N -0.001 119.025 119.070 -0.075 0.000 2.779 194 H HA 0.339 4.857 4.556 -0.064 0.000 0.230 194 H C -0.603 174.684 175.328 -0.068 0.000 1.365 194 H CA -0.689 55.324 56.048 -0.057 0.000 1.086 194 H CB 0.368 30.107 29.762 -0.038 0.000 2.038 194 H HN -0.011 nan 8.280 nan 0.000 0.558 195 T N 1.903 116.462 114.554 0.009 0.000 2.841 195 T HA 0.345 4.655 4.350 -0.066 0.000 0.285 195 T C -2.551 172.112 174.700 -0.061 0.000 0.991 195 T CA -1.362 60.705 62.100 -0.054 0.000 0.966 195 T CB 2.389 71.177 68.868 -0.132 0.000 0.962 195 T HN 0.005 nan 8.240 nan 0.000 0.438 196 P HA 0.156 nan 4.420 nan 0.000 0.266 196 P C 0.686 177.966 177.300 -0.034 0.000 1.193 196 P CA -0.153 62.925 63.100 -0.036 0.000 0.770 196 P CB 0.450 32.133 31.700 -0.029 0.000 0.836 197 A N 3.248 126.056 122.820 -0.020 0.000 1.948 197 A HA -0.247 4.033 4.320 -0.066 0.000 0.220 197 A C 1.754 179.343 177.584 0.009 0.000 1.177 197 A CA 2.211 54.245 52.037 -0.005 0.000 0.636 197 A CB -1.122 17.881 19.000 0.004 0.000 0.815 197 A HN 0.720 nan 8.150 nan 0.000 0.449 198 D N -0.217 120.186 120.400 0.005 0.000 2.194 198 D HA 0.065 4.666 4.640 -0.066 0.000 0.204 198 D C 1.907 178.218 176.300 0.018 0.000 0.964 198 D CA 1.144 55.153 54.000 0.015 0.000 0.846 198 D CB -0.566 40.240 40.800 0.010 0.000 0.962 198 D HN 0.389 nan 8.370 nan 0.000 0.490 199 A N 1.408 124.228 122.820 0.001 0.000 1.933 199 A HA -0.142 4.139 4.320 -0.066 0.000 0.218 199 A C 2.377 179.963 177.584 0.003 0.000 1.175 199 A CA 1.021 53.057 52.037 -0.002 0.000 0.628 199 A CB -0.537 18.450 19.000 -0.022 0.000 0.814 199 A HN 0.131 nan 8.150 nan 0.000 0.444 200 R N -0.476 120.014 120.500 -0.017 0.000 2.092 200 R HA 0.022 4.322 4.340 -0.066 0.000 0.231 200 R C 1.873 178.285 176.300 0.187 0.000 1.119 200 R CA 1.407 57.507 56.100 0.000 0.000 0.970 200 R CB -0.457 29.791 30.300 -0.087 0.000 0.864 200 R HN 0.560 nan 8.270 nan 0.000 0.440 201 I N 0.946 121.590 120.570 0.124 0.000 2.394 201 I HA -0.242 3.888 4.170 -0.066 0.000 0.251 201 I C 2.193 178.374 176.117 0.107 0.000 1.136 201 I CA 1.006 62.377 61.300 0.119 0.000 1.425 201 I CB -0.235 37.809 38.000 0.073 0.000 1.079 201 I HN 0.136 nan 8.210 nan 0.000 0.425 202 Q N 0.657 120.510 119.800 0.088 0.000 2.119 202 Q HA -0.073 4.228 4.340 -0.066 0.000 0.201 202 Q C 2.318 178.383 176.000 0.109 0.000 0.972 202 Q CA 1.465 57.315 55.803 0.079 0.000 0.847 202 Q CB -0.287 28.484 28.738 0.055 0.000 0.903 202 Q HN 0.557 nan 8.270 nan 0.000 0.433 203 I N 0.434 121.090 120.570 0.143 0.000 2.208 203 I HA -0.293 3.837 4.170 -0.066 0.000 0.245 203 I C 2.237 178.486 176.117 0.221 0.000 1.097 203 I CA 0.965 62.377 61.300 0.188 0.000 1.363 203 I CB -0.362 37.791 38.000 0.255 0.000 1.051 203 I HN 0.133 nan 8.210 nan 0.000 0.413 204 L N 0.144 121.499 121.223 0.221 0.000 2.017 204 L HA -0.202 4.098 4.340 -0.066 0.000 0.208 204 L C 2.723 179.670 176.870 0.127 0.000 1.073 204 L CA 1.279 56.200 54.840 0.135 0.000 0.745 204 L CB -0.608 41.490 42.059 0.065 0.000 0.894 204 L HN 0.226 nan 8.230 nan 0.000 0.432 205 E N 0.200 120.459 120.200 0.098 0.000 2.110 205 E HA -0.147 4.164 4.350 -0.066 0.000 0.193 205 E C 2.166 178.816 176.600 0.084 0.000 0.988 205 E CA 1.268 57.707 56.400 0.065 0.000 0.804 205 E CB -0.477 29.253 29.700 0.050 0.000 0.745 205 E HN 0.506 nan 8.360 nan 0.000 0.458 206 G N 0.582 109.454 108.800 0.119 0.000 2.446 206 G HA2 -0.270 3.651 3.960 -0.066 0.000 0.217 206 G HA3 -0.270 3.651 3.960 -0.066 0.000 0.217 206 G C 1.497 176.520 174.900 0.205 0.000 1.168 206 G CA 0.712 45.891 45.100 0.132 0.000 0.771 206 G HN 0.386 nan 8.290 nan 0.000 0.551 207 W N 1.455 122.742 121.300 -0.022 0.000 2.332 207 W HA -0.127 4.495 4.660 -0.064 0.000 0.321 207 W C 2.565 179.047 176.519 -0.061 0.000 1.219 207 W CA 1.286 58.601 57.345 -0.051 0.000 1.277 207 W CB 0.029 29.441 29.460 -0.079 0.000 1.161 207 W HN 0.174 nan 8.180 nan 0.000 0.476 208 K N 0.086 120.434 120.400 -0.086 0.000 2.113 208 K HA -0.238 4.042 4.320 -0.066 0.000 0.208 208 K C 2.036 178.533 176.600 -0.173 0.000 1.047 208 K CA 1.326 57.465 56.287 -0.247 0.000 0.928 208 K CB -0.400 32.018 32.500 -0.137 0.000 0.716 208 K HN -0.072 nan 8.250 nan 0.000 0.446 209 K N 1.293 121.659 120.400 -0.058 0.000 2.097 209 K HA -0.131 4.149 4.320 -0.066 0.000 0.206 209 K C 2.068 178.650 176.600 -0.030 0.000 1.049 209 K CA 1.184 57.455 56.287 -0.026 0.000 0.933 209 K CB -0.146 32.365 32.500 0.019 0.000 0.717 209 K HN 0.133 nan 8.250 nan 0.000 0.442 210 R N 0.547 121.038 120.500 -0.016 0.000 2.075 210 R HA -0.022 4.278 4.340 -0.066 0.000 0.232 210 R C 2.319 178.561 176.300 -0.097 0.000 1.126 210 R CA 0.950 57.054 56.100 0.005 0.000 0.963 210 R CB -0.264 30.120 30.300 0.139 0.000 0.858 210 R HN 0.098 nan 8.270 nan 0.000 0.435 211 L N 0.929 121.971 121.223 -0.302 0.000 2.349 211 L HA -0.142 4.159 4.340 -0.066 0.000 0.220 211 L C 2.052 178.808 176.870 -0.190 0.000 1.130 211 L CA 1.212 55.811 54.840 -0.401 0.000 0.791 211 L CB -0.328 41.303 42.059 -0.713 0.000 0.918 211 L HN 0.329 nan 8.230 nan 0.000 0.444 212 E N 0.149 120.289 120.200 -0.100 0.000 2.153 212 E HA -0.140 4.170 4.350 -0.066 0.000 0.194 212 E C 0.852 177.504 176.600 0.087 0.000 0.988 212 E CA 0.850 57.251 56.400 0.002 0.000 0.811 212 E CB 0.065 29.765 29.700 -0.001 0.000 0.746 212 E HN 0.547 nan 8.360 nan 0.000 0.466 213 N N 0.047 118.794 118.700 0.079 0.000 2.241 213 N HA 0.049 4.749 4.740 -0.066 0.000 0.238 213 N C 1.086 176.690 175.510 0.157 0.000 1.244 213 N CA 0.006 53.136 53.050 0.133 0.000 0.880 213 N CB 0.728 39.272 38.487 0.094 0.000 1.179 213 N HN 0.059 nan 8.380 nan 0.000 0.513 214 I N 0.623 121.272 120.570 0.132 0.000 2.236 214 I HA -0.214 3.916 4.170 -0.066 0.000 0.249 214 I C 2.000 178.248 176.117 0.219 0.000 1.102 214 I CA 1.486 62.862 61.300 0.127 0.000 1.365 214 I CB -0.047 37.968 38.000 0.025 0.000 1.051 214 I HN 0.351 nan 8.210 nan 0.000 0.420 215 W N 1.060 122.469 121.300 0.181 0.000 2.465 215 W HA -0.160 4.460 4.660 -0.066 0.000 0.268 215 W C 1.088 177.690 176.519 0.139 0.000 1.242 215 W CA 1.235 58.707 57.345 0.211 0.000 1.248 215 W CB -0.095 29.541 29.460 0.295 0.000 1.118 215 W HN 0.238 nan 8.180 nan 0.000 0.587 216 D N 0.478 121.000 120.400 0.202 0.000 2.339 216 D HA 0.010 4.611 4.640 -0.066 0.000 0.217 216 D C 0.089 176.409 176.300 0.034 0.000 1.050 216 D CA 0.447 54.509 54.000 0.105 0.000 0.856 216 D CB 0.002 40.885 40.800 0.138 0.000 0.922 216 D HN 0.254 nan 8.370 nan 0.000 0.518 217 E N 0.721 120.931 120.200 0.017 0.000 2.404 217 E HA 0.069 4.379 4.350 -0.066 0.000 0.261 217 E C 0.314 176.902 176.600 -0.020 0.000 1.074 217 E CA 0.194 56.600 56.400 0.010 0.000 0.917 217 E CB 0.948 30.664 29.700 0.027 0.000 0.965 217 E HN -0.140 nan 8.360 nan 0.000 0.433 218 T N 3.576 118.130 114.554 -0.001 0.000 2.749 218 T HA 0.232 4.542 4.350 -0.066 0.000 0.295 218 T C -2.182 172.517 174.700 -0.001 0.000 0.936 218 T CA -1.926 60.173 62.100 -0.002 0.000 1.060 218 T CB 0.662 69.535 68.868 0.008 0.000 0.904 218 T HN 0.216 nan 8.240 nan 0.000 0.500 219 P HA 0.254 nan 4.420 nan 0.000 0.274 219 P C -0.002 177.286 177.300 -0.020 0.000 1.256 219 P CA -0.633 62.471 63.100 0.006 0.000 0.795 219 P CB 0.775 32.493 31.700 0.031 0.000 1.038 220 L N 0.176 121.355 121.223 -0.073 0.000 2.467 220 L HA 0.096 4.396 4.340 -0.066 0.000 0.270 220 L C 0.787 177.423 176.870 -0.390 0.000 1.205 220 L CA -0.294 54.407 54.840 -0.230 0.000 0.828 220 L CB -0.391 41.460 42.059 -0.348 0.000 1.101 220 L HN 0.393 nan 8.230 nan 0.000 0.479 221 Y N 2.079 122.102 120.300 -0.461 0.000 2.327 221 Y HA 0.444 4.954 4.550 -0.066 0.000 0.336 221 Y C -0.891 174.701 175.900 -0.513 0.000 1.035 221 Y CA -0.390 57.498 58.100 -0.354 0.000 1.165 221 Y CB 0.529 38.897 38.460 -0.154 0.000 1.181 221 Y HN 0.188 nan 8.280 nan 0.000 0.494 222 F N 3.769 123.222 119.950 -0.828 0.000 2.556 222 F HA 0.644 5.130 4.527 -0.068 0.000 0.314 222 F C 0.084 175.450 175.800 -0.724 0.000 1.106 222 F CA -1.259 56.439 58.000 -0.504 0.000 0.911 222 F CB 1.335 40.095 39.000 -0.399 0.000 1.190 222 F HN 0.668 nan 8.300 nan 0.000 0.448 223 A N 3.952 126.725 122.820 -0.079 0.000 2.546 223 A HA 0.414 4.694 4.320 -0.066 0.000 0.243 223 A C -2.422 175.250 177.584 0.146 0.000 1.063 223 A CA -0.838 51.221 52.037 0.036 0.000 0.757 223 A CB -0.714 18.395 19.000 0.181 0.000 0.991 223 A HN 0.434 nan 8.150 nan 0.000 0.503 224 P HA 0.108 nan 4.420 nan 0.000 0.272 224 P C 0.987 178.463 177.300 0.292 0.000 1.230 224 P CA 0.185 63.401 63.100 0.193 0.000 0.788 224 P CB 0.751 32.544 31.700 0.154 0.000 0.949 225 S N -0.348 115.493 115.700 0.235 0.000 2.447 225 S HA -0.135 4.295 4.470 -0.066 0.000 0.233 225 S C 1.707 176.499 174.600 0.319 0.000 1.006 225 S CA 1.144 59.513 58.200 0.281 0.000 0.957 225 S CB -1.369 61.916 63.200 0.142 0.000 0.773 225 S HN 0.517 nan 8.310 nan 0.000 0.507 226 S N 1.797 117.610 115.700 0.188 0.000 2.500 226 S HA 0.114 4.545 4.470 -0.066 0.000 0.239 226 S C 1.456 176.089 174.600 0.055 0.000 0.989 226 S CA 0.510 58.776 58.200 0.109 0.000 0.951 226 S CB -0.818 62.425 63.200 0.072 0.000 0.759 226 S HN 0.606 nan 8.310 nan 0.000 0.523 227 L N -0.353 120.881 121.223 0.018 0.000 2.592 227 L HA 0.415 4.715 4.340 -0.066 0.000 0.227 227 L C -0.443 176.109 176.870 -0.529 0.000 1.127 227 L CA -0.127 54.538 54.840 -0.293 0.000 0.884 227 L CB -0.181 41.581 42.059 -0.494 0.000 1.065 227 L HN 0.235 nan 8.230 nan 0.000 0.457 228 F N -1.452 118.488 119.950 -0.017 0.000 2.561 228 F HA 0.330 4.818 4.527 -0.065 0.000 0.321 228 F C 0.264 176.052 175.800 -0.021 0.000 1.065 228 F CA -1.316 56.679 58.000 -0.008 0.000 0.934 228 F CB 0.975 39.993 39.000 0.031 0.000 1.215 228 F HN -0.214 nan 8.300 nan 0.000 0.471 229 D N 3.254 123.732 120.400 0.130 0.000 2.453 229 D HA 0.194 4.794 4.640 -0.066 0.000 0.223 229 D C 0.138 176.355 176.300 -0.137 0.000 1.183 229 D CA 0.115 54.109 54.000 -0.010 0.000 0.933 229 D CB 0.650 41.424 40.800 -0.045 0.000 1.038 229 D HN 0.404 nan 8.370 nan 0.000 0.513 230 L N 3.434 124.587 121.223 -0.116 0.000 2.436 230 L HA 0.023 4.324 4.340 -0.066 0.000 0.244 230 L C 0.084 176.535 176.870 -0.699 0.000 1.396 230 L CA -0.153 54.520 54.840 -0.279 0.000 1.217 230 L CB -1.326 40.758 42.059 0.041 0.000 1.420 230 L HN 0.230 nan 8.230 nan 0.000 0.434 231 N N -1.760 116.219 118.700 -1.202 0.000 2.406 231 N HA 0.223 4.923 4.740 -0.066 0.000 0.283 231 N C 0.117 175.078 175.510 -0.914 0.000 1.074 231 N CA -0.845 51.669 53.050 -0.894 0.000 0.916 231 N CB 0.612 38.903 38.487 -0.327 0.000 1.639 231 N HN -0.143 nan 8.380 nan 0.000 0.485 232 F N 0.279 120.036 119.950 -0.321 0.000 2.176 232 F HA -0.238 4.248 4.527 -0.068 0.000 0.301 232 F C 2.578 178.361 175.800 -0.027 0.000 1.071 232 F CA 1.753 59.778 58.000 0.040 0.000 1.289 232 F CB -0.305 38.780 39.000 0.141 0.000 1.028 232 F HN 0.702 nan 8.300 nan 0.000 0.494 233 Q N 0.769 120.610 119.800 0.069 0.000 2.020 233 Q HA -0.120 4.180 4.340 -0.066 0.000 0.202 233 Q C 2.100 178.098 176.000 -0.004 0.000 0.982 233 Q CA 2.086 57.912 55.803 0.038 0.000 0.838 233 Q CB -0.654 28.090 28.738 0.011 0.000 0.899 233 Q HN 0.302 nan 8.270 nan 0.000 0.423 234 A N -0.970 121.795 122.820 -0.091 0.000 2.206 234 A HA 0.337 4.618 4.320 -0.066 0.000 0.211 234 A C 1.557 179.129 177.584 -0.020 0.000 1.158 234 A CA 0.928 52.923 52.037 -0.070 0.000 0.761 234 A CB -0.811 18.122 19.000 -0.113 0.000 0.801 234 A HN 0.815 nan 8.150 nan 0.000 0.473 235 G N -2.164 106.638 108.800 0.003 0.000 2.153 235 G HA2 -0.272 3.649 3.960 -0.066 0.000 0.252 235 G HA3 -0.272 3.649 3.960 -0.066 0.000 0.252 235 G C 0.393 175.471 174.900 0.296 0.000 0.994 235 G CA 0.025 45.231 45.100 0.177 0.000 0.698 235 G HN 0.955 nan 8.290 nan 0.000 0.521 236 F N -2.297 117.667 119.950 0.022 0.000 3.093 236 F HA -0.212 4.277 4.527 -0.064 0.000 0.287 236 F C 1.226 177.111 175.800 0.142 0.000 0.882 236 F CA 1.044 59.067 58.000 0.037 0.000 1.063 236 F CB -1.789 37.194 39.000 -0.029 0.000 1.097 236 F HN 0.415 nan 8.300 nan 0.000 0.604 237 L N -0.074 121.296 121.223 0.245 0.000 2.421 237 L HA 0.378 4.679 4.340 -0.066 0.000 0.263 237 L C 0.928 177.962 176.870 0.273 0.000 1.122 237 L CA -0.877 54.125 54.840 0.270 0.000 0.804 237 L CB 0.914 43.064 42.059 0.152 0.000 1.150 237 L HN 0.191 nan 8.230 nan 0.000 0.457 238 M N 1.876 121.600 119.600 0.207 0.000 2.260 238 M HA 0.027 4.467 4.480 -0.066 0.000 0.348 238 M C -0.039 176.189 176.300 -0.121 0.000 1.342 238 M CA 0.226 55.414 55.300 -0.187 0.000 1.040 238 M CB 0.221 32.645 32.600 -0.293 0.000 1.810 238 M HN 0.377 nan 8.290 nan 0.000 0.453 239 K N 4.172 124.472 120.400 -0.167 0.000 2.527 239 K HA -0.071 4.209 4.320 -0.066 0.000 0.278 239 K C 0.730 177.279 176.600 -0.085 0.000 0.981 239 K CA 0.291 56.522 56.287 -0.093 0.000 1.009 239 K CB 0.512 32.956 32.500 -0.092 0.000 0.895 239 K HN 0.634 nan 8.250 nan 0.000 0.493 240 K N 2.280 122.651 120.400 -0.049 0.000 2.103 240 K HA -0.216 4.064 4.320 -0.066 0.000 0.207 240 K C 1.465 178.039 176.600 -0.043 0.000 1.048 240 K CA 1.771 58.035 56.287 -0.038 0.000 0.930 240 K CB 0.014 32.501 32.500 -0.023 0.000 0.716 240 K HN 0.485 nan 8.250 nan 0.000 0.444 241 E N 0.514 120.687 120.200 -0.045 0.000 2.153 241 E HA -0.136 4.175 4.350 -0.066 0.000 0.194 241 E C 1.903 178.471 176.600 -0.053 0.000 0.988 241 E CA 0.992 57.367 56.400 -0.041 0.000 0.811 241 E CB -0.154 29.524 29.700 -0.037 0.000 0.746 241 E HN 0.021 nan 8.360 nan 0.000 0.466 242 V N 1.033 120.899 119.914 -0.081 0.000 2.488 242 V HA -0.212 3.869 4.120 -0.066 0.000 0.246 242 V C 2.191 178.230 176.094 -0.092 0.000 1.046 242 V CA 1.576 63.814 62.300 -0.104 0.000 1.053 242 V CB -0.495 31.218 31.823 -0.182 0.000 0.679 242 V HN 0.236 nan 8.190 nan 0.000 0.458 243 Q N -0.275 119.474 119.800 -0.085 0.000 2.124 243 Q HA -0.215 4.085 4.340 -0.066 0.000 0.202 243 Q C 2.005 177.982 176.000 -0.038 0.000 0.977 243 Q CA 1.688 57.455 55.803 -0.060 0.000 0.850 243 Q CB -0.185 28.526 28.738 -0.045 0.000 0.901 243 Q HN 0.641 nan 8.270 nan 0.000 0.429 244 D N 0.666 121.045 120.400 -0.034 0.000 2.103 244 D HA -0.128 4.473 4.640 -0.066 0.000 0.199 244 D C 1.615 177.901 176.300 -0.023 0.000 0.978 244 D CA 0.953 54.939 54.000 -0.024 0.000 0.829 244 D CB -0.049 40.738 40.800 -0.021 0.000 0.981 244 D HN 0.270 nan 8.370 nan 0.000 0.464 245 E N 0.305 120.488 120.200 -0.027 0.000 2.160 245 E HA -0.193 4.118 4.350 -0.066 0.000 0.195 245 E C 1.704 178.293 176.600 -0.019 0.000 0.991 245 E CA 0.803 57.189 56.400 -0.023 0.000 0.810 245 E CB 0.131 29.815 29.700 -0.026 0.000 0.742 245 E HN 0.052 nan 8.360 nan 0.000 0.466 246 E N 0.591 120.776 120.200 -0.025 0.000 2.274 246 E HA -0.086 4.224 4.350 -0.066 0.000 0.194 246 E C 1.356 177.951 176.600 -0.007 0.000 0.996 246 E CA 0.704 57.096 56.400 -0.015 0.000 0.840 246 E CB 0.131 29.816 29.700 -0.025 0.000 0.772 246 E HN 0.114 nan 8.360 nan 0.000 0.491 247 K N 0.157 120.550 120.400 -0.011 0.000 2.280 247 K HA -0.047 4.233 4.320 -0.066 0.000 0.202 247 K C 0.952 177.546 176.600 -0.010 0.000 1.047 247 K CA 0.963 57.245 56.287 -0.009 0.000 0.942 247 K CB 0.011 32.504 32.500 -0.010 0.000 0.739 247 K HN 0.110 nan 8.250 nan 0.000 0.457 248 N N 0.772 119.466 118.700 -0.009 0.000 2.336 248 N HA -0.004 4.696 4.740 -0.066 0.000 0.189 248 N C -0.308 175.198 175.510 -0.006 0.000 1.113 248 N CA 0.437 53.482 53.050 -0.009 0.000 0.858 248 N CB 0.455 38.938 38.487 -0.007 0.000 0.970 248 N HN 0.037 nan 8.380 nan 0.000 0.471 249 K N 1.058 121.458 120.400 -0.000 0.000 2.130 249 K HA 0.164 4.445 4.320 -0.066 0.000 0.268 249 K C 1.040 177.633 176.600 -0.011 0.000 0.983 249 K CA -0.318 55.978 56.287 0.014 0.000 0.893 249 K CB 2.453 34.976 32.500 0.039 0.000 1.066 249 K HN -0.067 nan 8.250 nan 0.000 0.450 250 K N 1.515 121.895 120.400 -0.034 0.000 2.044 250 K HA 0.040 4.320 4.320 -0.066 0.000 0.204 250 K C -0.073 176.359 176.600 -0.281 0.000 1.049 250 K CA 1.045 57.215 56.287 -0.195 0.000 0.945 250 K CB 0.147 32.469 32.500 -0.296 0.000 0.724 250 K HN 0.316 nan 8.250 nan 0.000 0.440 251 F N 0.558 120.510 119.950 0.004 0.000 2.399 251 F HA 0.365 4.852 4.527 -0.067 0.000 0.328 251 F C 1.154 176.971 175.800 0.028 0.000 1.084 251 F CA -0.661 57.348 58.000 0.014 0.000 1.053 251 F CB 1.103 40.105 39.000 0.004 0.000 1.209 251 F HN 0.034 nan 8.300 nan 0.000 0.502 252 G N 1.336 110.294 108.800 0.262 0.000 2.616 252 G HA2 0.304 4.224 3.960 -0.066 0.000 0.268 252 G HA3 0.304 4.224 3.960 -0.066 0.000 0.268 252 G C 0.760 175.780 174.900 0.200 0.000 1.213 252 G CA -0.568 44.646 45.100 0.189 0.000 0.926 252 G HN 0.719 nan 8.290 nan 0.000 0.523 253 L N -0.145 121.200 121.223 0.202 0.000 2.072 253 L HA 0.123 4.424 4.340 -0.066 0.000 0.205 253 L C 1.592 178.665 176.870 0.339 0.000 1.079 253 L CA 1.416 56.427 54.840 0.284 0.000 0.752 253 L CB -0.449 41.798 42.059 0.313 0.000 0.906 253 L HN 0.675 nan 8.230 nan 0.000 0.436 254 S N -3.616 112.232 115.700 0.247 0.000 2.727 254 S HA 0.278 4.709 4.470 -0.066 0.000 0.278 254 S C 0.451 175.009 174.600 -0.069 0.000 1.186 254 S CA -0.617 57.677 58.200 0.157 0.000 0.836 254 S CB 1.445 64.811 63.200 0.277 0.000 1.186 254 S HN -0.243 nan 8.310 nan 0.000 0.499 255 V N 1.310 121.088 119.914 -0.227 0.000 2.343 255 V HA 0.002 4.082 4.120 -0.066 0.000 0.247 255 V C 2.670 178.294 176.094 -0.783 0.000 1.051 255 V CA 2.601 64.680 62.300 -0.368 0.000 1.036 255 V CB -1.516 30.168 31.823 -0.232 0.000 0.654 255 V HN 1.038 nan 8.190 nan 0.000 0.451 256 G N -1.304 106.361 108.800 -1.891 0.000 2.421 256 G HA2 -0.168 3.752 3.960 -0.066 0.000 0.217 256 G HA3 -0.168 3.752 3.960 -0.066 0.000 0.217 256 G C 0.809 175.199 174.900 -0.849 0.000 1.143 256 G CA 0.300 44.385 45.100 -1.692 0.000 0.784 256 G HN 0.666 nan 8.290 nan 0.000 0.541 257 H N -0.601 118.270 119.070 -0.331 0.000 2.499 257 H HA 0.261 4.779 4.556 -0.063 0.000 0.262 257 H C 1.301 176.551 175.328 -0.131 0.000 1.363 257 H CA -0.321 55.638 56.048 -0.147 0.000 1.072 257 H CB 0.071 29.876 29.762 0.071 0.000 1.602 257 H HN 0.633 nan 8.280 nan 0.000 0.526 258 H N -0.596 118.451 119.070 -0.037 0.000 2.521 258 H HA -0.025 4.491 4.556 -0.067 0.000 0.286 258 H C 1.179 176.530 175.328 0.038 0.000 1.034 258 H CA 0.723 56.770 56.048 -0.002 0.000 1.278 258 H CB -0.034 29.697 29.762 -0.053 0.000 1.386 258 H HN 0.356 nan 8.280 nan 0.000 0.567 259 L N -0.503 120.566 121.223 -0.256 0.000 4.367 259 L HA -0.305 3.995 4.340 -0.066 0.000 0.424 259 L C 1.539 178.439 176.870 0.050 0.000 1.152 259 L CA 0.773 55.561 54.840 -0.087 0.000 0.974 259 L CB -1.711 40.354 42.059 0.009 0.000 2.012 259 L HN 0.894 nan 8.230 nan 0.000 0.922 260 G N -1.251 107.728 108.800 0.298 0.000 2.175 260 G HA2 -0.257 3.664 3.960 -0.066 0.000 0.244 260 G HA3 -0.257 3.664 3.960 -0.066 0.000 0.244 260 G C 0.344 175.335 174.900 0.152 0.000 0.982 260 G CA 0.715 45.977 45.100 0.269 0.000 0.641 260 G HN 0.456 nan 8.290 nan 0.000 0.527 261 K N 0.159 120.648 120.400 0.150 0.000 2.450 261 K HA 0.690 4.970 4.320 -0.066 0.000 0.248 261 K C 0.517 177.148 176.600 0.052 0.000 1.056 261 K CA -0.460 55.859 56.287 0.052 0.000 0.974 261 K CB 0.657 33.170 32.500 0.022 0.000 1.334 261 K HN 0.085 nan 8.250 nan 0.000 0.516 262 S N 0.729 116.418 115.700 -0.019 0.000 2.568 262 S HA 0.127 4.557 4.470 -0.066 0.000 0.282 262 S C 0.311 175.040 174.600 0.216 0.000 1.338 262 S CA -0.332 57.886 58.200 0.030 0.000 1.045 262 S CB 0.043 63.158 63.200 -0.142 0.000 0.873 262 S HN 0.261 nan 8.310 nan 0.000 0.516 263 I N 4.686 125.382 120.570 0.211 0.000 2.342 263 I HA 0.230 4.360 4.170 -0.066 0.000 0.291 263 I C -1.912 174.351 176.117 0.245 0.000 1.010 263 I CA -2.392 59.029 61.300 0.201 0.000 1.308 263 I CB 0.900 38.951 38.000 0.085 0.000 1.400 263 I HN 0.346 nan 8.210 nan 0.000 0.488 264 P HA -0.023 nan 4.420 nan 0.000 0.261 264 P C -0.240 176.999 177.300 -0.101 0.000 1.183 264 P CA -0.041 62.962 63.100 -0.162 0.000 0.761 264 P CB 0.037 31.631 31.700 -0.176 0.000 0.785 265 T N 3.499 117.956 114.554 -0.161 0.000 2.891 265 T HA -0.083 4.227 4.350 -0.066 0.000 0.296 265 T C 0.605 175.281 174.700 -0.040 0.000 1.025 265 T CA 0.461 62.525 62.100 -0.061 0.000 1.149 265 T CB -0.574 68.252 68.868 -0.070 0.000 1.007 265 T HN 0.505 nan 8.240 nan 0.000 0.528 266 D N 1.753 122.159 120.400 0.010 0.000 2.702 266 D HA -0.201 4.399 4.640 -0.066 0.000 0.233 266 D C 1.149 177.460 176.300 0.019 0.000 1.164 266 D CA 0.653 54.669 54.000 0.027 0.000 0.638 266 D CB -1.039 39.774 40.800 0.022 0.000 1.041 266 D HN 0.769 nan 8.370 nan 0.000 0.422 267 N N 0.189 118.906 118.700 0.028 0.000 2.205 267 N HA -0.209 4.491 4.740 -0.066 0.000 0.186 267 N C 1.302 176.832 175.510 0.034 0.000 1.015 267 N CA 1.402 54.473 53.050 0.035 0.000 0.862 267 N CB 0.198 38.731 38.487 0.077 0.000 0.986 267 N HN 0.165 nan 8.380 nan 0.000 0.429 268 Q N -0.805 119.048 119.800 0.088 0.000 2.282 268 Q HA 0.263 4.564 4.340 -0.066 0.000 0.206 268 Q C 1.067 177.109 176.000 0.070 0.000 0.878 268 Q CA 0.114 55.982 55.803 0.108 0.000 0.944 268 Q CB 0.849 29.724 28.738 0.229 0.000 1.100 268 Q HN 0.570 nan 8.270 nan 0.000 0.509 269 I N -0.911 119.688 120.570 0.049 0.000 4.124 269 I HA 0.089 4.219 4.170 -0.066 0.000 0.311 269 I C 0.189 176.319 176.117 0.021 0.000 1.259 269 I CA 0.286 61.609 61.300 0.039 0.000 1.315 269 I CB 0.639 38.674 38.000 0.057 0.000 1.223 269 I HN -0.217 nan 8.210 nan 0.000 0.441 270 K N 1.729 122.135 120.400 0.010 0.000 2.378 270 K HA 0.647 4.927 4.320 -0.066 0.000 0.252 270 K C -0.400 176.190 176.600 -0.016 0.000 0.931 270 K CA -0.361 55.926 56.287 0.001 0.000 0.794 270 K CB 2.686 35.185 32.500 -0.001 0.000 1.181 270 K HN -0.026 nan 8.250 nan 0.000 0.425 271 A N 1.901 124.713 122.820 -0.012 0.000 2.311 271 A HA 0.448 4.728 4.320 -0.066 0.000 0.272 271 A C -0.061 177.510 177.584 -0.023 0.000 1.438 271 A CA 0.298 52.325 52.037 -0.017 0.000 0.819 271 A CB -0.118 18.879 19.000 -0.005 0.000 1.336 271 A HN 0.854 nan 8.150 nan 0.000 0.528 272 R N -1.527 118.963 120.500 -0.017 0.000 1.884 272 R HA -0.128 4.172 4.340 -0.066 0.000 0.377 272 R C -0.648 175.606 176.300 -0.076 0.000 1.211 272 R CA 1.552 57.631 56.100 -0.036 0.000 1.026 272 R CB -1.553 28.726 30.300 -0.034 0.000 3.052 272 R HN 1.003 nan 8.270 nan 0.000 0.489 273 K N 0.000 120.331 120.400 -0.115 0.000 2.780 273 K HA 0.000 4.280 4.320 -0.066 0.000 0.191 273 K CA 0.000 56.130 56.287 -0.261 0.000 0.838 273 K CB 0.000 32.374 32.500 -0.210 0.000 1.064 273 K HN 0.000 nan 8.250 nan 0.000 0.543