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 1ahx_1_B DATA FIRST_RESID 5 DATA SEQUENCE MFENITAAPA DPILGLADLF RADERPGKIN LGIGLYYDET GKIPVLTSVK DATA SEQUENCE KAEQYLLENE XTTKLYLGID GIPEFGRCTQ ELLFGKGSAL INDKRARTAQ DATA SEQUENCE TPGGSGALRV AADFLAKNTS VKXXRXXXVW VSNPSWPNHK SVFNSAGLXE DATA SEQUENCE VREYAYYDAE NHTLDFDALI NSLNEAQAGD VVLFHGCCHN PTGIDPTLEQ DATA SEQUENCE WQTLAQLSVE KGWLPLFDFA YQGFARGXLE EDAEGLRAFA AMHKELIVAS DATA SEQUENCE SYSKNFGLYN ERVGACTLVA ADSETVDRAF SQMKAAIRAN YSSPPAHGAS DATA SEQUENCE VVATILSNDA LRAIWEQELT DMRQRIQRMR QLFVNTLQEK GANRDFSFII DATA SEQUENCE KQNGMFSFSG LTKEQVLRLR EEFGVYAVAS GRVNVAGMTP DNMAPLCEAI DATA SEQUENCE VXAVL 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.235 176.300 -0.109 0.000 1.140 5 M CA 0.000 55.122 55.300 -0.297 0.000 0.988 5 M CB 0.000 32.276 32.600 -0.540 0.000 1.302 6 F N 0.816 120.766 119.950 -0.001 0.000 2.678 6 F HA 0.421 4.945 4.527 -0.005 0.000 0.305 6 F C 1.457 177.257 175.800 -0.001 0.000 1.090 6 F CA 0.160 58.160 58.000 -0.001 0.000 1.272 6 F CB -0.537 38.462 39.000 -0.001 0.000 1.060 6 F HN 0.108 nan 8.300 nan 0.000 0.576 7 E N 0.617 120.899 120.200 0.136 0.000 2.147 7 E HA -0.258 4.089 4.350 -0.005 0.000 0.199 7 E C 1.440 178.082 176.600 0.070 0.000 1.005 7 E CA 1.684 58.131 56.400 0.079 0.000 0.810 7 E CB -0.363 29.357 29.700 0.033 0.000 0.736 7 E HN 0.288 nan 8.360 nan 0.000 0.460 8 N N -0.638 118.107 118.700 0.075 0.000 2.299 8 N HA 0.126 4.863 4.740 -0.005 0.000 0.187 8 N C -0.325 175.218 175.510 0.054 0.000 1.099 8 N CA -0.117 52.966 53.050 0.054 0.000 0.867 8 N CB 0.361 38.874 38.487 0.043 0.000 0.974 8 N HN 0.039 nan 8.380 nan 0.000 0.477 9 I N 0.669 121.285 120.570 0.076 0.000 2.845 9 I HA -0.112 4.055 4.170 -0.005 0.000 0.296 9 I C 0.598 176.728 176.117 0.021 0.000 1.216 9 I CA 0.678 62.005 61.300 0.046 0.000 1.438 9 I CB 0.372 38.390 38.000 0.030 0.000 1.342 9 I HN 0.007 nan 8.210 nan 0.000 0.577 10 T N 5.519 120.078 114.554 0.008 0.000 2.829 10 T HA 0.466 4.813 4.350 -0.005 0.000 0.282 10 T C 0.103 174.797 174.700 -0.010 0.000 0.990 10 T CA -0.564 61.537 62.100 0.001 0.000 1.028 10 T CB 1.011 69.880 68.868 0.001 0.000 0.951 10 T HN 0.700 nan 8.240 nan 0.000 0.460 11 A N 3.259 126.074 122.820 -0.009 0.000 2.515 11 A HA 0.553 4.870 4.320 -0.005 0.000 0.263 11 A C 0.799 178.372 177.584 -0.017 0.000 1.096 11 A CA -0.295 51.733 52.037 -0.015 0.000 0.769 11 A CB -0.470 18.524 19.000 -0.010 0.000 1.040 11 A HN 1.042 nan 8.150 nan 0.000 0.505 12 A N 4.660 127.466 122.820 -0.023 0.000 2.332 12 A HA 0.645 4.962 4.320 -0.005 0.000 0.258 12 A C -1.472 176.099 177.584 -0.022 0.000 1.087 12 A CA -0.980 51.042 52.037 -0.025 0.000 0.802 12 A CB -0.470 18.511 19.000 -0.032 0.000 1.042 12 A HN 0.792 nan 8.150 nan 0.000 0.489 13 P HA 0.585 nan 4.420 nan 0.000 0.278 13 P C -0.362 176.924 177.300 -0.024 0.000 1.258 13 P CA -0.303 62.784 63.100 -0.021 0.000 0.811 13 P CB 1.015 32.702 31.700 -0.022 0.000 1.063 14 A N 0.241 123.050 122.820 -0.019 0.000 2.257 14 A HA 0.248 4.565 4.320 -0.005 0.000 0.289 14 A C 0.174 177.740 177.584 -0.028 0.000 1.095 14 A CA -0.503 51.523 52.037 -0.019 0.000 0.836 14 A CB -0.093 18.905 19.000 -0.004 0.000 1.111 14 A HN 0.630 nan 8.150 nan 0.000 0.497 15 D N 1.199 121.580 120.400 -0.031 0.000 2.368 15 D HA 0.077 4.714 4.640 -0.005 0.000 0.268 15 D C -1.280 175.000 176.300 -0.033 0.000 1.298 15 D CA -1.317 52.654 54.000 -0.048 0.000 0.938 15 D CB 0.854 41.629 40.800 -0.042 0.000 1.101 15 D HN 0.153 nan 8.370 nan 0.000 0.509 16 P HA -0.178 nan 4.420 nan 0.000 0.218 16 P C 1.477 178.771 177.300 -0.010 0.000 1.147 16 P CA 1.170 64.251 63.100 -0.032 0.000 0.827 16 P CB 0.404 32.068 31.700 -0.059 0.000 0.778 17 I N -2.097 118.461 120.570 -0.019 0.000 2.726 17 I HA -0.060 4.107 4.170 -0.005 0.000 0.243 17 I C 2.245 178.385 176.117 0.037 0.000 1.082 17 I CA 0.301 61.611 61.300 0.017 0.000 1.447 17 I CB -0.655 37.360 38.000 0.025 0.000 1.250 17 I HN -0.216 nan 8.210 nan 0.000 0.453 18 L N 1.135 122.374 121.223 0.027 0.000 2.191 18 L HA -0.095 4.242 4.340 -0.005 0.000 0.212 18 L C 2.373 179.265 176.870 0.037 0.000 1.103 18 L CA 1.718 56.577 54.840 0.032 0.000 0.769 18 L CB -0.928 41.145 42.059 0.023 0.000 0.908 18 L HN 0.276 nan 8.230 nan 0.000 0.438 19 G N -1.431 107.389 108.800 0.033 0.000 2.448 19 G HA2 -0.192 3.765 3.960 -0.005 0.000 0.218 19 G HA3 -0.192 3.765 3.960 -0.005 0.000 0.218 19 G C 1.559 176.509 174.900 0.083 0.000 1.135 19 G CA 0.181 45.308 45.100 0.044 0.000 0.784 19 G HN 0.240 nan 8.290 nan 0.000 0.543 20 L N 1.325 122.606 121.223 0.097 0.000 2.131 20 L HA 0.125 4.462 4.340 -0.005 0.000 0.210 20 L C 3.067 180.052 176.870 0.191 0.000 1.092 20 L CA 1.605 56.546 54.840 0.170 0.000 0.759 20 L CB -0.521 41.631 42.059 0.154 0.000 0.903 20 L HN 0.246 nan 8.230 nan 0.000 0.435 21 A N -0.942 121.945 122.820 0.111 0.000 1.933 21 A HA -0.253 4.065 4.320 -0.005 0.000 0.218 21 A C 1.956 179.619 177.584 0.132 0.000 1.175 21 A CA 2.085 54.181 52.037 0.099 0.000 0.628 21 A CB -0.755 18.274 19.000 0.047 0.000 0.814 21 A HN 0.490 nan 8.150 nan 0.000 0.444 22 D N -0.306 120.158 120.400 0.106 0.000 2.123 22 D HA -0.068 4.569 4.640 -0.005 0.000 0.200 22 D C 1.893 178.261 176.300 0.113 0.000 0.976 22 D CA 0.621 54.673 54.000 0.087 0.000 0.831 22 D CB -0.127 40.710 40.800 0.062 0.000 0.974 22 D HN 0.297 nan 8.370 nan 0.000 0.469 23 L N -0.111 121.217 121.223 0.175 0.000 2.013 23 L HA -0.203 4.134 4.340 -0.005 0.000 0.212 23 L C 2.197 179.223 176.870 0.260 0.000 1.073 23 L CA 1.256 56.245 54.840 0.248 0.000 0.753 23 L CB -0.489 41.790 42.059 0.366 0.000 0.890 23 L HN 0.132 nan 8.230 nan 0.000 0.432 24 F N 1.182 121.126 119.950 -0.010 0.000 2.069 24 F HA -0.231 4.294 4.527 -0.005 0.000 0.298 24 F C 2.532 178.204 175.800 -0.213 0.000 1.113 24 F CA 1.581 59.320 58.000 -0.435 0.000 1.214 24 F CB -0.247 38.437 39.000 -0.526 0.000 0.978 24 F HN -0.077 nan 8.300 nan 0.000 0.474 25 R N -0.240 120.246 120.500 -0.022 0.000 2.357 25 R HA 0.045 4.382 4.340 -0.005 0.000 0.202 25 R C 1.736 177.973 176.300 -0.105 0.000 1.047 25 R CA 0.749 56.800 56.100 -0.081 0.000 1.034 25 R CB -0.521 29.791 30.300 0.020 0.000 0.875 25 R HN 0.335 nan 8.270 nan 0.000 0.473 26 A N 0.426 123.194 122.820 -0.087 0.000 2.229 26 A HA 0.066 4.383 4.320 -0.005 0.000 0.211 26 A C -0.280 177.259 177.584 -0.075 0.000 1.193 26 A CA -0.292 51.712 52.037 -0.055 0.000 0.879 26 A CB 0.233 19.231 19.000 -0.003 0.000 0.911 26 A HN 0.182 nan 8.150 nan 0.000 0.492 27 D N 0.564 120.890 120.400 -0.123 0.000 2.372 27 D HA 0.248 4.885 4.640 -0.005 0.000 0.243 27 D C 0.152 176.375 176.300 -0.129 0.000 1.121 27 D CA -0.226 53.719 54.000 -0.092 0.000 0.898 27 D CB 0.673 41.447 40.800 -0.043 0.000 1.202 27 D HN 0.059 nan 8.370 nan 0.000 0.428 28 E N 0.329 120.483 120.200 -0.078 0.000 2.465 28 E HA 0.042 4.389 4.350 -0.005 0.000 0.195 28 E C -0.011 176.551 176.600 -0.062 0.000 1.028 28 E CA -0.301 56.055 56.400 -0.072 0.000 0.899 28 E CB 0.347 30.018 29.700 -0.048 0.000 1.032 28 E HN 0.336 nan 8.360 nan 0.000 0.468 29 R N 1.540 122.003 120.500 -0.062 0.000 2.590 29 R HA 0.061 4.398 4.340 -0.005 0.000 0.274 29 R C -1.295 174.977 176.300 -0.047 0.000 1.061 29 R CA -1.001 55.076 56.100 -0.037 0.000 1.081 29 R CB 0.093 30.388 30.300 -0.008 0.000 0.984 29 R HN -0.051 nan 8.270 nan 0.000 0.448 30 P HA -0.111 nan 4.420 nan 0.000 0.212 30 P C 0.883 178.179 177.300 -0.007 0.000 1.180 30 P CA 1.254 64.344 63.100 -0.017 0.000 0.906 30 P CB -0.003 31.695 31.700 -0.003 0.000 0.782 31 G N 0.824 109.634 108.800 0.016 0.000 3.496 31 G HA2 0.044 4.001 3.960 -0.005 0.000 0.273 31 G HA3 0.044 4.001 3.960 -0.005 0.000 0.273 31 G C 0.414 175.353 174.900 0.064 0.000 1.279 31 G CA -0.462 44.659 45.100 0.035 0.000 1.041 31 G HN 0.384 nan 8.290 nan 0.000 0.539 32 K N 0.494 120.922 120.400 0.047 0.000 2.489 32 K HA 0.137 4.454 4.320 -0.005 0.000 0.278 32 K C -0.760 175.983 176.600 0.237 0.000 1.000 32 K CA 0.317 56.674 56.287 0.117 0.000 1.012 32 K CB 0.794 33.229 32.500 -0.107 0.000 0.903 32 K HN 0.096 nan 8.250 nan 0.000 0.485 33 I N 2.259 123.025 120.570 0.326 0.000 2.436 33 I HA 0.098 4.266 4.170 -0.005 0.000 0.289 33 I C -0.601 175.582 176.117 0.111 0.000 1.010 33 I CA -1.072 60.336 61.300 0.180 0.000 1.098 33 I CB 1.712 39.749 38.000 0.061 0.000 1.266 33 I HN 0.648 nan 8.210 nan 0.000 0.434 34 N N 7.150 125.689 118.700 -0.268 0.000 2.462 34 N HA 0.370 5.107 4.740 -0.005 0.000 0.242 34 N C -0.316 174.974 175.510 -0.367 0.000 1.010 34 N CA -0.218 52.428 53.050 -0.675 0.000 0.939 34 N CB 0.737 38.426 38.487 -1.331 0.000 1.127 34 N HN 0.606 nan 8.380 nan 0.000 0.509 35 L N 2.210 123.334 121.223 -0.165 0.000 2.965 35 L HA 0.424 4.761 4.340 -0.005 0.000 0.254 35 L C 1.599 178.473 176.870 0.006 0.000 1.220 35 L CA -0.445 54.337 54.840 -0.097 0.000 1.023 35 L CB 0.297 42.305 42.059 -0.086 0.000 1.355 35 L HN 0.572 nan 8.230 nan 0.000 0.545 36 G N 0.694 109.485 108.800 -0.015 0.000 2.830 36 G HA2 -0.003 3.954 3.960 -0.005 0.000 0.172 36 G HA3 -0.003 3.954 3.960 -0.005 0.000 0.172 36 G C 0.501 175.473 174.900 0.120 0.000 1.782 36 G CA -0.372 44.756 45.100 0.048 0.000 0.900 36 G HN 0.124 nan 8.290 nan 0.000 0.389 37 I N 1.589 122.215 120.570 0.094 0.000 2.872 37 I HA 0.267 4.434 4.170 -0.005 0.000 0.291 37 I C 1.223 177.479 176.117 0.233 0.000 1.216 37 I CA 0.125 61.514 61.300 0.149 0.000 1.424 37 I CB 0.695 38.734 38.000 0.066 0.000 1.351 37 I HN 0.283 nan 8.210 nan 0.000 0.592 38 G N 8.212 117.231 108.800 0.365 0.000 3.008 38 G HA2 0.358 4.315 3.960 -0.005 0.000 0.272 38 G HA3 0.358 4.315 3.960 -0.005 0.000 0.272 38 G C -0.506 174.462 174.900 0.114 0.000 0.764 38 G CA -0.369 44.930 45.100 0.332 0.000 2.029 38 G HN 0.270 nan 8.290 nan 0.000 0.587 39 L N 1.025 122.251 121.223 0.005 0.000 2.334 39 L HA 0.415 4.752 4.340 -0.005 0.000 0.273 39 L C -0.356 176.525 176.870 0.019 0.000 1.013 39 L CA -2.110 52.608 54.840 -0.203 0.000 0.816 39 L CB 1.512 43.237 42.059 -0.556 0.000 1.278 39 L HN 0.431 nan 8.230 nan 0.000 0.431 40 Y N 2.406 122.720 120.300 0.023 0.000 2.350 40 Y HA 0.430 4.977 4.550 -0.005 0.000 0.340 40 Y C -1.023 174.897 175.900 0.034 0.000 1.006 40 Y CA -0.348 57.821 58.100 0.115 0.000 1.166 40 Y CB 0.353 38.950 38.460 0.228 0.000 1.168 40 Y HN 0.407 nan 8.280 nan 0.000 0.502 41 Y N 3.987 123.837 120.300 -0.750 0.000 2.496 41 Y HA 0.320 4.866 4.550 -0.006 0.000 0.331 41 Y C 0.154 175.531 175.900 -0.870 0.000 1.140 41 Y CA -0.854 56.891 58.100 -0.591 0.000 1.166 41 Y CB 1.010 39.275 38.460 -0.324 0.000 1.249 41 Y HN 0.677 nan 8.280 nan 0.000 0.479 42 D N -0.845 119.407 120.400 -0.246 0.000 2.487 42 D HA 0.190 4.827 4.640 -0.005 0.000 0.262 42 D C 0.402 176.670 176.300 -0.054 0.000 1.130 42 D CA -0.582 53.336 54.000 -0.137 0.000 1.038 42 D CB 0.609 41.423 40.800 0.024 0.000 1.142 42 D HN 0.462 nan 8.370 nan 0.000 0.575 43 E N -0.845 119.350 120.200 -0.008 0.000 2.147 43 E HA -0.166 4.181 4.350 -0.005 0.000 0.199 43 E C 1.675 178.273 176.600 -0.004 0.000 1.005 43 E CA 2.303 58.701 56.400 -0.003 0.000 0.810 43 E CB -1.019 28.690 29.700 0.014 0.000 0.736 43 E HN 0.710 nan 8.360 nan 0.000 0.460 44 T N -3.210 111.349 114.554 0.009 0.000 3.169 44 T HA 0.341 4.688 4.350 -0.005 0.000 0.250 44 T C 1.439 176.150 174.700 0.019 0.000 1.111 44 T CA 0.253 62.361 62.100 0.013 0.000 1.010 44 T CB 0.043 68.924 68.868 0.022 0.000 0.984 44 T HN 0.352 nan 8.240 nan 0.000 0.537 45 G N 0.650 109.462 108.800 0.021 0.000 2.132 45 G HA2 -0.178 3.779 3.960 -0.005 0.000 0.234 45 G HA3 -0.178 3.779 3.960 -0.005 0.000 0.234 45 G C -0.101 174.899 174.900 0.166 0.000 0.989 45 G CA -0.006 45.128 45.100 0.056 0.000 0.676 45 G HN 0.618 nan 8.290 nan 0.000 0.522 46 K N -0.341 120.129 120.400 0.116 0.000 2.350 46 K HA 0.775 5.092 4.320 -0.005 0.000 0.241 46 K C 0.248 176.832 176.600 -0.027 0.000 0.994 46 K CA -1.291 55.043 56.287 0.079 0.000 0.839 46 K CB 1.159 33.691 32.500 0.054 0.000 1.244 46 K HN 0.152 nan 8.250 nan 0.000 0.443 47 I N 3.906 124.404 120.570 -0.120 0.000 2.417 47 I HA 0.197 4.364 4.170 -0.005 0.000 0.283 47 I C -1.735 174.381 176.117 -0.002 0.000 1.121 47 I CA -1.642 59.558 61.300 -0.167 0.000 1.211 47 I CB 0.634 38.416 38.000 -0.364 0.000 1.492 47 I HN 0.199 nan 8.210 nan 0.000 0.522 48 P HA 0.157 nan 4.420 nan 0.000 0.272 48 P C -0.214 177.168 177.300 0.137 0.000 1.230 48 P CA -0.173 62.986 63.100 0.100 0.000 0.788 48 P CB 1.279 33.052 31.700 0.121 0.000 0.949 49 V N 2.422 122.403 119.914 0.112 0.000 2.465 49 V HA 0.064 4.181 4.120 -0.005 0.000 0.279 49 V C 0.862 177.022 176.094 0.111 0.000 1.045 49 V CA -0.625 61.746 62.300 0.118 0.000 0.938 49 V CB 0.727 32.609 31.823 0.098 0.000 0.986 49 V HN 0.379 nan 8.190 nan 0.000 0.467 50 L N 4.156 125.449 121.223 0.118 0.000 2.483 50 L HA 0.096 4.433 4.340 -0.005 0.000 0.275 50 L C 1.963 178.883 176.870 0.084 0.000 1.220 50 L CA 1.229 56.129 54.840 0.099 0.000 0.833 50 L CB 0.635 42.758 42.059 0.107 0.000 1.102 50 L HN 0.918 nan 8.230 nan 0.000 0.490 51 T N -1.511 113.083 114.554 0.066 0.000 2.777 51 T HA -0.144 4.203 4.350 -0.005 0.000 0.266 51 T C 1.881 176.618 174.700 0.061 0.000 1.040 51 T CA 1.473 63.607 62.100 0.057 0.000 1.141 51 T CB -0.199 68.695 68.868 0.042 0.000 0.868 51 T HN 0.732 nan 8.240 nan 0.000 0.444 52 S N 1.043 116.786 115.700 0.072 0.000 2.383 52 S HA -0.092 4.375 4.470 -0.005 0.000 0.229 52 S C 2.055 176.696 174.600 0.069 0.000 1.030 52 S CA 1.379 59.625 58.200 0.077 0.000 1.002 52 S CB -1.156 62.118 63.200 0.125 0.000 0.829 52 S HN 0.406 nan 8.310 nan 0.000 0.467 53 V N 2.412 122.378 119.914 0.086 0.000 2.237 53 V HA -0.141 3.976 4.120 -0.005 0.000 0.245 53 V C 2.861 178.993 176.094 0.064 0.000 1.046 53 V CA 1.849 64.194 62.300 0.076 0.000 1.007 53 V CB -0.640 31.245 31.823 0.104 0.000 0.638 53 V HN 0.385 nan 8.190 nan 0.000 0.445 54 K N 0.061 120.504 120.400 0.073 0.000 2.113 54 K HA -0.190 4.127 4.320 -0.005 0.000 0.208 54 K C 2.172 178.813 176.600 0.067 0.000 1.047 54 K CA 1.290 57.619 56.287 0.071 0.000 0.928 54 K CB -0.402 32.136 32.500 0.063 0.000 0.716 54 K HN 0.328 nan 8.250 nan 0.000 0.446 55 K N 0.388 120.824 120.400 0.060 0.000 2.026 55 K HA -0.057 4.260 4.320 -0.005 0.000 0.208 55 K C 2.159 178.804 176.600 0.075 0.000 1.048 55 K CA 1.264 57.587 56.287 0.061 0.000 0.929 55 K CB -0.426 32.101 32.500 0.046 0.000 0.713 55 K HN 0.132 nan 8.250 nan 0.000 0.439 56 A N 1.628 124.477 122.820 0.049 0.000 1.883 56 A HA -0.212 4.105 4.320 -0.005 0.000 0.217 56 A C 2.081 179.720 177.584 0.091 0.000 1.186 56 A CA 1.809 53.866 52.037 0.034 0.000 0.624 56 A CB -0.508 18.474 19.000 -0.030 0.000 0.822 56 A HN 0.417 nan 8.150 nan 0.000 0.444 57 E N -0.903 119.341 120.200 0.072 0.000 2.118 57 E HA -0.271 4.076 4.350 -0.005 0.000 0.195 57 E C 2.264 178.932 176.600 0.114 0.000 0.992 57 E CA 1.388 57.854 56.400 0.110 0.000 0.804 57 E CB -0.157 29.634 29.700 0.150 0.000 0.741 57 E HN 0.798 nan 8.360 nan 0.000 0.458 58 Q N -0.128 119.733 119.800 0.102 0.000 2.079 58 Q HA -0.219 4.118 4.340 -0.005 0.000 0.200 58 Q C 2.011 178.057 176.000 0.076 0.000 0.974 58 Q CA 1.316 57.166 55.803 0.078 0.000 0.840 58 Q CB -0.151 28.629 28.738 0.069 0.000 0.898 58 Q HN 0.355 nan 8.270 nan 0.000 0.430 59 Y N 0.855 121.157 120.300 0.002 0.000 2.165 59 Y HA -0.270 4.278 4.550 -0.004 0.000 0.286 59 Y C 1.729 177.624 175.900 -0.008 0.000 1.155 59 Y CA 1.738 59.834 58.100 -0.006 0.000 1.164 59 Y CB -0.186 38.264 38.460 -0.017 0.000 0.978 59 Y HN 0.100 nan 8.280 nan 0.000 0.513 60 L N -0.573 120.707 121.223 0.095 0.000 1.994 60 L HA -0.259 4.078 4.340 -0.005 0.000 0.208 60 L C 2.612 179.450 176.870 -0.054 0.000 1.071 60 L CA 1.328 56.183 54.840 0.026 0.000 0.745 60 L CB -0.854 41.258 42.059 0.088 0.000 0.892 60 L HN 0.327 nan 8.230 nan 0.000 0.431 61 L N 0.227 121.442 121.223 -0.013 0.000 2.013 61 L HA -0.279 4.058 4.340 -0.005 0.000 0.212 61 L C 2.671 179.494 176.870 -0.079 0.000 1.073 61 L CA 2.010 56.834 54.840 -0.027 0.000 0.753 61 L CB -0.283 41.772 42.059 -0.006 0.000 0.890 61 L HN 0.440 nan 8.230 nan 0.000 0.432 62 E N -0.830 119.294 120.200 -0.126 0.000 2.158 62 E HA -0.164 4.183 4.350 -0.005 0.000 0.191 62 E C 1.448 177.924 176.600 -0.206 0.000 0.982 62 E CA 1.398 57.708 56.400 -0.151 0.000 0.823 62 E CB -0.142 29.469 29.700 -0.149 0.000 0.766 62 E HN 0.605 nan 8.360 nan 0.000 0.468 63 N N 0.263 118.764 118.700 -0.331 0.000 2.368 63 N HA 0.041 4.778 4.740 -0.005 0.000 0.178 63 N C 0.347 175.751 175.510 -0.178 0.000 1.076 63 N CA 0.008 52.864 53.050 -0.323 0.000 0.889 63 N CB 0.442 38.562 38.487 -0.610 0.000 1.040 63 N HN 0.076 nan 8.380 nan 0.000 0.463 67 T N 0.324 114.859 114.554 -0.033 0.000 2.840 67 T HA 0.538 4.885 4.350 -0.005 0.000 0.317 67 T C -1.229 173.444 174.700 -0.045 0.000 1.401 67 T CA -0.644 61.434 62.100 -0.038 0.000 1.028 67 T CB 1.910 70.760 68.868 -0.031 0.000 1.317 67 T HN 0.021 nan 8.240 nan 0.000 0.495 68 K N 2.054 122.414 120.400 -0.067 0.000 2.438 68 K HA 0.278 4.595 4.320 -0.005 0.000 0.205 68 K C 0.627 177.143 176.600 -0.139 0.000 1.033 68 K CA -0.449 55.784 56.287 -0.090 0.000 1.089 68 K CB 0.259 32.702 32.500 -0.096 0.000 0.857 68 K HN 0.524 nan 8.250 nan 0.000 0.522 69 L N 2.338 123.496 121.223 -0.109 0.000 2.781 69 L HA -0.202 4.135 4.340 -0.005 0.000 0.308 69 L C 0.066 176.884 176.870 -0.086 0.000 1.240 69 L CA 1.095 55.879 54.840 -0.094 0.000 0.873 69 L CB -0.153 41.895 42.059 -0.019 0.000 1.144 69 L HN 0.196 nan 8.230 nan 0.000 0.505 70 Y N 3.826 124.127 120.300 0.002 0.000 2.702 70 Y HA -0.039 4.508 4.550 -0.005 0.000 0.336 70 Y C 0.958 176.860 175.900 0.003 0.000 1.235 70 Y CA 0.125 58.228 58.100 0.004 0.000 1.492 70 Y CB 0.242 38.706 38.460 0.007 0.000 1.308 70 Y HN 0.367 nan 8.280 nan 0.000 0.589 71 L N 2.116 123.448 121.223 0.182 0.000 2.479 71 L HA 0.364 4.701 4.340 -0.005 0.000 0.248 71 L C 1.186 178.120 176.870 0.107 0.000 1.205 71 L CA -0.440 54.462 54.840 0.103 0.000 0.817 71 L CB 0.141 42.233 42.059 0.055 0.000 1.162 71 L HN 0.780 nan 8.230 nan 0.000 0.486 72 G N -0.319 108.524 108.800 0.072 0.000 2.539 72 G HA2 0.269 4.226 3.960 -0.005 0.000 0.258 72 G HA3 0.269 4.226 3.960 -0.005 0.000 0.258 72 G C 1.020 175.951 174.900 0.052 0.000 1.202 72 G CA -0.604 44.530 45.100 0.056 0.000 0.851 72 G HN 0.642 nan 8.290 nan 0.000 0.556 73 I N 0.534 121.115 120.570 0.018 0.000 2.300 73 I HA -0.210 3.957 4.170 -0.005 0.000 0.252 73 I C 1.814 177.958 176.117 0.046 0.000 1.119 73 I CA 1.741 63.041 61.300 -0.001 0.000 1.384 73 I CB -0.286 37.669 38.000 -0.074 0.000 1.062 73 I HN 0.564 nan 8.210 nan 0.000 0.426 74 D N 0.398 120.848 120.400 0.082 0.000 2.339 74 D HA 0.223 4.860 4.640 -0.005 0.000 0.217 74 D C 1.108 177.500 176.300 0.153 0.000 1.050 74 D CA 0.701 54.802 54.000 0.168 0.000 0.856 74 D CB -0.025 40.973 40.800 0.330 0.000 0.922 74 D HN 0.398 nan 8.370 nan 0.000 0.518 75 G N 0.972 109.827 108.800 0.091 0.000 2.584 75 G HA2 -0.239 3.718 3.960 -0.005 0.000 0.229 75 G HA3 -0.239 3.718 3.960 -0.005 0.000 0.229 75 G C -0.415 174.507 174.900 0.037 0.000 1.320 75 G CA -0.332 44.784 45.100 0.027 0.000 0.891 75 G HN 0.307 nan 8.290 nan 0.000 0.573 76 I N 3.019 123.581 120.570 -0.014 0.000 2.436 76 I HA 0.177 4.344 4.170 -0.005 0.000 0.289 76 I C -0.809 175.374 176.117 0.111 0.000 1.083 76 I CA -1.460 59.856 61.300 0.026 0.000 1.372 76 I CB 1.377 39.362 38.000 -0.025 0.000 1.408 76 I HN 0.312 nan 8.210 nan 0.000 0.516 77 P HA -0.224 nan 4.420 nan 0.000 0.215 77 P C 1.387 178.735 177.300 0.080 0.000 1.157 77 P CA 1.203 64.354 63.100 0.085 0.000 0.874 77 P CB 0.251 31.985 31.700 0.056 0.000 0.790 78 E N -1.061 119.178 120.200 0.064 0.000 2.268 78 E HA -0.175 4.172 4.350 -0.005 0.000 0.195 78 E C 1.733 178.362 176.600 0.050 0.000 0.995 78 E CA 0.582 57.004 56.400 0.036 0.000 0.836 78 E CB -0.967 28.739 29.700 0.009 0.000 0.763 78 E HN 0.185 nan 8.360 nan 0.000 0.491 79 F N -0.200 119.703 119.950 -0.077 0.000 2.259 79 F HA 0.119 4.643 4.527 -0.004 0.000 0.298 79 F C 1.876 177.643 175.800 -0.056 0.000 1.088 79 F CA 1.565 59.500 58.000 -0.108 0.000 1.358 79 F CB -0.427 38.504 39.000 -0.116 0.000 1.040 79 F HN 0.089 nan 8.300 nan 0.000 0.505 80 G N 0.210 109.095 108.800 0.142 0.000 2.404 80 G HA2 -0.262 3.695 3.960 -0.005 0.000 0.215 80 G HA3 -0.262 3.695 3.960 -0.005 0.000 0.215 80 G C 1.697 176.565 174.900 -0.054 0.000 1.174 80 G CA 0.708 45.835 45.100 0.044 0.000 0.780 80 G HN 0.268 nan 8.290 nan 0.000 0.537 81 R N -0.298 120.181 120.500 -0.036 0.000 2.080 81 R HA -0.065 4.272 4.340 -0.005 0.000 0.236 81 R C 2.736 178.993 176.300 -0.072 0.000 1.137 81 R CA 1.756 57.833 56.100 -0.039 0.000 0.943 81 R CB -1.075 29.208 30.300 -0.028 0.000 0.846 81 R HN 0.374 nan 8.270 nan 0.000 0.431 82 C N -0.683 118.544 119.300 -0.121 0.000 2.413 82 C HA -0.123 4.334 4.460 -0.005 0.000 0.276 82 C C 2.570 177.455 174.990 -0.176 0.000 1.248 82 C CA 1.504 60.428 59.018 -0.157 0.000 1.742 82 C CB -1.051 26.556 27.740 -0.221 0.000 2.017 82 C HN 0.599 nan 8.230 nan 0.000 0.481 83 T N 0.576 114.969 114.554 -0.268 0.000 2.684 83 T HA -0.243 4.104 4.350 -0.005 0.000 0.267 83 T C 1.798 176.403 174.700 -0.159 0.000 1.036 83 T CA 1.643 63.607 62.100 -0.227 0.000 1.148 83 T CB -0.355 68.310 68.868 -0.338 0.000 0.863 83 T HN 0.663 nan 8.240 nan 0.000 0.436 84 Q N 0.569 120.311 119.800 -0.096 0.000 2.061 84 Q HA -0.149 4.188 4.340 -0.005 0.000 0.204 84 Q C 2.484 178.492 176.000 0.015 0.000 0.984 84 Q CA 1.425 57.230 55.803 0.004 0.000 0.846 84 Q CB -0.182 28.632 28.738 0.127 0.000 0.902 84 Q HN 0.648 nan 8.270 nan 0.000 0.421 85 E N 0.685 120.887 120.200 0.002 0.000 2.077 85 E HA -0.159 4.188 4.350 -0.005 0.000 0.193 85 E C 2.152 178.743 176.600 -0.015 0.000 0.989 85 E CA 0.649 57.058 56.400 0.015 0.000 0.800 85 E CB -0.154 29.549 29.700 0.005 0.000 0.746 85 E HN 0.333 nan 8.360 nan 0.000 0.452 86 L N 0.589 121.786 121.223 -0.044 0.000 2.042 86 L HA -0.218 4.119 4.340 -0.005 0.000 0.210 86 L C 2.395 179.212 176.870 -0.088 0.000 1.076 86 L CA 0.776 55.596 54.840 -0.034 0.000 0.749 86 L CB -0.117 41.930 42.059 -0.020 0.000 0.893 86 L HN 0.187 nan 8.230 nan 0.000 0.432 87 L N -1.428 119.664 121.223 -0.219 0.000 2.023 87 L HA -0.127 4.210 4.340 -0.005 0.000 0.205 87 L C 1.905 178.460 176.870 -0.525 0.000 1.073 87 L CA 1.971 56.533 54.840 -0.463 0.000 0.745 87 L CB -0.623 40.920 42.059 -0.859 0.000 0.900 87 L HN 0.089 nan 8.230 nan 0.000 0.435 88 F N -1.088 118.851 119.950 -0.018 0.000 2.717 88 F HA 0.552 5.076 4.527 -0.005 0.000 0.297 88 F C 1.138 176.925 175.800 -0.023 0.000 1.113 88 F CA 0.202 58.182 58.000 -0.032 0.000 1.319 88 F CB -0.223 38.757 39.000 -0.035 0.000 1.097 88 F HN 0.065 nan 8.300 nan 0.000 0.595 89 G N 0.289 109.158 108.800 0.116 0.000 2.525 89 G HA2 -0.127 3.830 3.960 -0.005 0.000 0.685 89 G HA3 -0.127 3.830 3.960 -0.005 0.000 0.685 89 G C 0.284 175.222 174.900 0.063 0.000 1.285 89 G CA -0.461 44.684 45.100 0.074 0.000 0.849 89 G HN 0.049 nan 8.290 nan 0.000 0.653 90 K N -0.187 120.236 120.400 0.039 0.000 2.030 90 K HA -0.167 4.150 4.320 -0.005 0.000 0.222 90 K C 1.927 178.543 176.600 0.028 0.000 1.056 90 K CA 2.714 59.017 56.287 0.028 0.000 0.957 90 K CB -0.350 32.161 32.500 0.019 0.000 0.727 90 K HN 1.200 nan 8.250 nan 0.000 0.452 91 G N 0.219 109.035 108.800 0.027 0.000 4.637 91 G HA2 0.132 4.089 3.960 -0.005 0.000 0.294 91 G HA3 0.132 4.089 3.960 -0.005 0.000 0.294 91 G C -0.527 174.384 174.900 0.018 0.000 1.215 91 G CA -0.256 44.856 45.100 0.020 0.000 0.943 91 G HN 0.287 nan 8.290 nan 0.000 0.572 92 S N -0.110 115.611 115.700 0.034 0.000 2.560 92 S HA 0.314 4.781 4.470 -0.005 0.000 0.276 92 S C 1.896 176.487 174.600 -0.014 0.000 1.350 92 S CA 0.573 58.786 58.200 0.022 0.000 1.024 92 S CB 0.991 64.228 63.200 0.063 0.000 0.864 92 S HN 0.777 nan 8.310 nan 0.000 0.536 93 A N 3.274 126.071 122.820 -0.039 0.000 2.021 93 A HA 0.132 4.450 4.320 -0.005 0.000 0.216 93 A C 1.961 179.492 177.584 -0.089 0.000 1.163 93 A CA 0.611 52.617 52.037 -0.052 0.000 0.676 93 A CB -0.589 18.383 19.000 -0.046 0.000 0.818 93 A HN 0.731 nan 8.150 nan 0.000 0.453 94 L N -0.088 121.039 121.223 -0.160 0.000 2.079 94 L HA -0.157 4.180 4.340 -0.005 0.000 0.210 94 L C 2.278 179.056 176.870 -0.154 0.000 1.081 94 L CA 1.560 56.253 54.840 -0.244 0.000 0.752 94 L CB -0.544 41.166 42.059 -0.582 0.000 0.896 94 L HN 0.407 nan 8.230 nan 0.000 0.433 95 I N -1.064 119.449 120.570 -0.094 0.000 2.277 95 I HA -0.247 3.920 4.170 -0.005 0.000 0.243 95 I C 1.999 178.096 176.117 -0.032 0.000 1.094 95 I CA 1.212 62.492 61.300 -0.033 0.000 1.393 95 I CB -0.346 37.664 38.000 0.017 0.000 1.078 95 I HN 0.320 nan 8.210 nan 0.000 0.417 96 N N 0.714 119.396 118.700 -0.030 0.000 2.120 96 N HA -0.184 4.553 4.740 -0.005 0.000 0.188 96 N C 0.846 176.339 175.510 -0.028 0.000 1.024 96 N CA 1.195 54.231 53.050 -0.023 0.000 0.852 96 N CB -0.021 38.455 38.487 -0.018 0.000 1.003 96 N HN 0.272 nan 8.380 nan 0.000 0.424 97 D N 0.641 121.016 120.400 -0.041 0.000 2.349 97 D HA 0.011 4.648 4.640 -0.005 0.000 0.224 97 D C 0.085 176.362 176.300 -0.039 0.000 1.029 97 D CA 0.403 54.381 54.000 -0.037 0.000 0.879 97 D CB 0.204 40.979 40.800 -0.042 0.000 0.906 97 D HN -0.003 nan 8.370 nan 0.000 0.528 98 K N -0.067 120.307 120.400 -0.044 0.000 3.096 98 K HA -0.243 4.074 4.320 -0.005 0.000 0.266 98 K C 0.817 177.383 176.600 -0.055 0.000 1.043 98 K CA 0.219 56.479 56.287 -0.045 0.000 0.758 98 K CB -1.602 30.880 32.500 -0.029 0.000 1.260 98 K HN 0.279 nan 8.250 nan 0.000 0.481 99 R N -0.384 120.071 120.500 -0.075 0.000 2.317 99 R HA 0.168 4.505 4.340 -0.005 0.000 0.208 99 R C 0.424 176.670 176.300 -0.090 0.000 0.914 99 R CA 0.813 56.868 56.100 -0.075 0.000 1.060 99 R CB 0.540 30.782 30.300 -0.097 0.000 1.015 99 R HN 0.319 nan 8.270 nan 0.000 0.498 100 A N 0.386 123.143 122.820 -0.105 0.000 2.365 100 A HA 0.696 5.013 4.320 -0.005 0.000 0.318 100 A C -0.955 176.535 177.584 -0.157 0.000 1.091 100 A CA -0.794 51.184 52.037 -0.099 0.000 0.763 100 A CB 1.213 20.183 19.000 -0.051 0.000 1.248 100 A HN 0.013 nan 8.150 nan 0.000 0.442 101 R N 0.804 121.147 120.500 -0.261 0.000 2.621 101 R HA 0.730 5.067 4.340 -0.005 0.000 0.292 101 R C -1.197 174.789 176.300 -0.525 0.000 0.969 101 R CA -0.372 55.362 56.100 -0.610 0.000 0.887 101 R CB 1.771 31.337 30.300 -1.225 0.000 1.180 101 R HN 0.736 nan 8.270 nan 0.000 0.450 102 T N 1.033 115.348 114.554 -0.399 0.000 2.848 102 T HA 0.703 5.050 4.350 -0.005 0.000 0.285 102 T C -0.797 173.989 174.700 0.144 0.000 0.995 102 T CA -0.620 61.442 62.100 -0.064 0.000 0.970 102 T CB 1.977 70.857 68.868 0.019 0.000 0.976 102 T HN 0.577 nan 8.240 nan 0.000 0.441 103 A N 2.831 125.845 122.820 0.323 0.000 2.318 103 A HA 0.639 4.956 4.320 -0.005 0.000 0.324 103 A C -0.061 177.701 177.584 0.297 0.000 1.170 103 A CA -0.746 51.518 52.037 0.379 0.000 0.810 103 A CB 0.986 20.213 19.000 0.378 0.000 1.198 103 A HN 0.771 nan 8.150 nan 0.000 0.484 104 Q N 1.643 121.597 119.800 0.257 0.000 2.304 104 Q HA 0.452 4.789 4.340 -0.005 0.000 0.260 104 Q C -0.111 175.949 176.000 0.099 0.000 0.965 104 Q CA 0.319 56.216 55.803 0.157 0.000 0.898 104 Q CB 0.580 29.195 28.738 -0.205 0.000 1.196 104 Q HN 0.850 nan 8.270 nan 0.000 0.402 105 T N 0.482 115.078 114.554 0.070 0.000 2.887 105 T HA 0.579 4.926 4.350 -0.005 0.000 0.292 105 T C -2.748 171.877 174.700 -0.126 0.000 1.087 105 T CA -2.112 59.999 62.100 0.018 0.000 1.009 105 T CB 1.662 70.594 68.868 0.107 0.000 1.203 105 T HN 0.447 nan 8.240 nan 0.000 0.518 106 P HA 0.405 nan 4.420 nan 0.000 0.263 106 P C 0.772 178.007 177.300 -0.108 0.000 1.601 106 P CA 0.857 63.810 63.100 -0.245 0.000 1.161 106 P CB -0.391 31.086 31.700 -0.372 0.000 1.730 107 G N 2.890 111.656 108.800 -0.056 0.000 2.829 107 G HA2 -0.121 3.836 3.960 -0.005 0.000 0.628 107 G HA3 -0.121 3.836 3.960 -0.005 0.000 0.628 107 G C 0.906 175.801 174.900 -0.008 0.000 1.412 107 G CA -0.460 44.627 45.100 -0.021 0.000 0.864 107 G HN 0.464 nan 8.290 nan 0.000 0.544 108 G N -0.865 107.917 108.800 -0.029 0.000 2.572 108 G HA2 0.218 4.175 3.960 -0.005 0.000 0.216 108 G HA3 0.218 4.175 3.960 -0.005 0.000 0.216 108 G C 1.926 176.840 174.900 0.025 0.000 1.133 108 G CA 1.837 46.922 45.100 -0.025 0.000 0.791 108 G HN 1.069 nan 8.290 nan 0.000 0.538 109 S N 0.525 116.251 115.700 0.044 0.000 2.368 109 S HA -0.035 4.432 4.470 -0.005 0.000 0.224 109 S C 2.515 177.158 174.600 0.072 0.000 1.029 109 S CA 1.173 59.440 58.200 0.112 0.000 0.988 109 S CB -0.354 62.923 63.200 0.128 0.000 0.838 109 S HN 0.479 nan 8.310 nan 0.000 0.462 110 G N 0.944 109.770 108.800 0.043 0.000 2.422 110 G HA2 0.019 3.976 3.960 -0.005 0.000 0.218 110 G HA3 0.019 3.976 3.960 -0.005 0.000 0.218 110 G C 1.485 176.446 174.900 0.101 0.000 1.140 110 G CA 0.803 45.936 45.100 0.055 0.000 0.775 110 G HN 0.551 nan 8.290 nan 0.000 0.545 111 A N 0.449 123.323 122.820 0.089 0.000 1.969 111 A HA 0.176 4.493 4.320 -0.005 0.000 0.218 111 A C 2.384 180.037 177.584 0.115 0.000 1.169 111 A CA 0.935 53.039 52.037 0.113 0.000 0.635 111 A CB -0.286 18.773 19.000 0.098 0.000 0.810 111 A HN 0.353 nan 8.150 nan 0.000 0.445 112 L N -1.122 120.157 121.223 0.093 0.000 1.994 112 L HA -0.175 4.162 4.340 -0.005 0.000 0.208 112 L C 2.757 179.624 176.870 -0.005 0.000 1.071 112 L CA 1.647 56.524 54.840 0.062 0.000 0.745 112 L CB -0.425 41.655 42.059 0.035 0.000 0.892 112 L HN 0.334 nan 8.230 nan 0.000 0.431 113 R N 0.244 120.741 120.500 -0.004 0.000 2.091 113 R HA -0.129 4.208 4.340 -0.005 0.000 0.238 113 R C 2.012 178.359 176.300 0.079 0.000 1.136 113 R CA 1.727 57.829 56.100 0.003 0.000 0.959 113 R CB -1.065 29.255 30.300 0.032 0.000 0.856 113 R HN 0.141 nan 8.270 nan 0.000 0.437 114 V N 0.788 120.773 119.914 0.118 0.000 2.343 114 V HA -0.209 3.908 4.120 -0.005 0.000 0.247 114 V C 2.365 178.565 176.094 0.177 0.000 1.051 114 V CA 1.959 64.339 62.300 0.134 0.000 1.036 114 V CB -0.953 30.954 31.823 0.140 0.000 0.654 114 V HN 0.534 nan 8.190 nan 0.000 0.451 115 A N -0.147 122.790 122.820 0.196 0.000 1.902 115 A HA -0.123 4.194 4.320 -0.005 0.000 0.217 115 A C 2.425 180.219 177.584 0.350 0.000 1.181 115 A CA 2.087 54.294 52.037 0.283 0.000 0.623 115 A CB -0.787 18.381 19.000 0.280 0.000 0.818 115 A HN 0.574 nan 8.150 nan 0.000 0.443 116 A N -0.036 122.960 122.820 0.294 0.000 1.902 116 A HA -0.193 4.124 4.320 -0.005 0.000 0.217 116 A C 1.800 179.509 177.584 0.208 0.000 1.181 116 A CA 1.974 54.192 52.037 0.303 0.000 0.623 116 A CB -0.590 18.534 19.000 0.207 0.000 0.818 116 A HN 0.452 nan 8.150 nan 0.000 0.443 117 D N -1.200 119.301 120.400 0.169 0.000 2.117 117 D HA -0.105 4.532 4.640 -0.005 0.000 0.198 117 D C 1.625 178.017 176.300 0.153 0.000 0.982 117 D CA 1.292 55.368 54.000 0.126 0.000 0.828 117 D CB -0.441 40.417 40.800 0.098 0.000 0.967 117 D HN 0.497 nan 8.370 nan 0.000 0.464 118 F N 0.999 120.985 119.950 0.061 0.000 2.134 118 F HA -0.164 4.360 4.527 -0.005 0.000 0.299 118 F C 1.869 177.710 175.800 0.068 0.000 1.097 118 F CA 0.886 58.919 58.000 0.056 0.000 1.264 118 F CB -0.181 38.860 39.000 0.069 0.000 1.001 118 F HN -0.136 nan 8.300 nan 0.000 0.479 119 L N 1.011 122.224 121.223 -0.017 0.000 2.005 119 L HA -0.049 4.288 4.340 -0.005 0.000 0.207 119 L C 2.769 179.570 176.870 -0.115 0.000 1.072 119 L CA 2.024 56.789 54.840 -0.124 0.000 0.744 119 L CB -1.917 40.203 42.059 0.102 0.000 0.895 119 L HN 0.279 nan 8.230 nan 0.000 0.433 120 A N -1.387 121.423 122.820 -0.016 0.000 2.070 120 A HA -0.207 4.110 4.320 -0.005 0.000 0.220 120 A C 2.256 179.812 177.584 -0.046 0.000 1.159 120 A CA 1.747 53.777 52.037 -0.012 0.000 0.656 120 A CB -0.319 18.700 19.000 0.031 0.000 0.800 120 A HN 0.407 nan 8.150 nan 0.000 0.453 121 K N -1.012 119.340 120.400 -0.080 0.000 2.335 121 K HA 0.153 4.470 4.320 -0.005 0.000 0.195 121 K C 0.786 177.312 176.600 -0.123 0.000 1.058 121 K CA 0.551 56.793 56.287 -0.075 0.000 0.988 121 K CB 0.342 32.820 32.500 -0.037 0.000 0.880 121 K HN 0.368 nan 8.250 nan 0.000 0.513 122 N N 0.415 118.968 118.700 -0.244 0.000 2.171 122 N HA 0.019 4.756 4.740 -0.005 0.000 0.212 122 N C -0.063 175.305 175.510 -0.236 0.000 1.184 122 N CA 0.365 53.259 53.050 -0.260 0.000 0.888 122 N CB 1.415 39.650 38.487 -0.420 0.000 1.038 122 N HN 0.197 nan 8.380 nan 0.000 0.517 123 T N -2.353 112.077 114.554 -0.206 0.000 2.804 123 T HA 0.296 4.643 4.350 -0.005 0.000 0.290 123 T C 0.601 175.262 174.700 -0.064 0.000 1.099 123 T CA -0.558 61.467 62.100 -0.125 0.000 1.011 123 T CB 1.504 70.297 68.868 -0.125 0.000 1.291 123 T HN -0.077 nan 8.240 nan 0.000 0.523 124 S N -0.289 115.395 115.700 -0.025 0.000 2.614 124 S HA 0.321 4.788 4.470 -0.005 0.000 0.230 124 S C 0.500 175.104 174.600 0.008 0.000 0.952 124 S CA -0.539 57.658 58.200 -0.005 0.000 0.949 124 S CB -0.590 62.615 63.200 0.010 0.000 0.786 124 S HN 0.669 nan 8.310 nan 0.000 0.478 125 V N 2.299 122.215 119.914 0.004 0.000 2.673 125 V HA 0.253 4.370 4.120 -0.005 0.000 0.303 125 V C 0.288 176.385 176.094 0.005 0.000 1.046 125 V CA 0.387 62.697 62.300 0.016 0.000 1.126 125 V CB 0.382 32.213 31.823 0.013 0.000 0.934 125 V HN 0.329 nan 8.190 nan 0.000 0.487 134 W N 5.828 126.963 121.300 -0.276 0.000 2.391 134 W HA 0.756 5.413 4.660 -0.005 0.000 0.311 134 W C 0.150 176.604 176.519 -0.109 0.000 1.087 134 W CA -0.215 57.038 57.345 -0.153 0.000 1.209 134 W CB 1.934 31.297 29.460 -0.163 0.000 1.273 134 W HN 0.805 nan 8.180 nan 0.000 0.482 135 V N 1.038 120.965 119.914 0.022 0.000 2.864 135 V HA 0.730 4.847 4.120 -0.005 0.000 0.314 135 V C 0.230 175.912 176.094 -0.687 0.000 1.073 135 V CA -1.234 60.953 62.300 -0.188 0.000 0.956 135 V CB 1.213 32.980 31.823 -0.093 0.000 1.023 135 V HN 0.536 nan 8.190 nan 0.000 0.435 136 S N 2.597 117.718 115.700 -0.965 0.000 2.579 136 S HA 0.214 4.681 4.470 -0.005 0.000 0.275 136 S C -0.018 174.319 174.600 -0.439 0.000 1.345 136 S CA -0.247 57.277 58.200 -1.127 0.000 1.031 136 S CB 0.338 63.037 63.200 -0.835 0.000 0.892 136 S HN 1.191 nan 8.310 nan 0.000 0.529 137 N N 2.864 121.397 118.700 -0.278 0.000 2.443 137 N HA 0.421 5.158 4.740 -0.005 0.000 0.269 137 N C -3.010 172.521 175.510 0.036 0.000 0.985 137 N CA -1.872 51.138 53.050 -0.067 0.000 0.921 137 N CB 1.724 40.215 38.487 0.005 0.000 1.195 137 N HN 0.421 nan 8.380 nan 0.000 0.492 138 P HA 0.260 nan 4.420 nan 0.000 0.278 138 P C -0.714 176.556 177.300 -0.051 0.000 1.266 138 P CA -0.391 62.701 63.100 -0.013 0.000 0.807 138 P CB 1.353 33.037 31.700 -0.027 0.000 1.094 139 S N -1.058 114.631 115.700 -0.018 0.000 2.704 139 S HA 0.482 4.949 4.470 -0.005 0.000 0.296 139 S C -1.696 172.953 174.600 0.083 0.000 1.138 139 S CA -0.621 57.616 58.200 0.061 0.000 0.875 139 S CB 0.359 63.660 63.200 0.169 0.000 1.151 139 S HN 0.432 nan 8.310 nan 0.000 0.500 140 W N 3.975 125.246 121.300 -0.048 0.000 2.368 140 W HA 0.342 5.000 4.660 -0.004 0.000 0.316 140 W C -2.073 174.340 176.519 -0.177 0.000 1.375 140 W CA -1.760 55.463 57.345 -0.203 0.000 1.261 140 W CB 0.316 29.542 29.460 -0.390 0.000 1.298 140 W HN 0.527 nan 8.180 nan 0.000 0.539 141 P HA -0.279 nan 4.420 nan 0.000 0.217 141 P C 0.954 177.893 177.300 -0.602 0.000 1.151 141 P CA 1.922 64.739 63.100 -0.471 0.000 0.849 141 P CB 0.326 31.808 31.700 -0.363 0.000 0.787 142 N N -1.942 116.060 118.700 -1.164 0.000 2.515 142 N HA -0.074 4.664 4.740 -0.005 0.000 0.185 142 N C 1.480 176.692 175.510 -0.496 0.000 1.109 142 N CA 0.492 52.986 53.050 -0.927 0.000 0.903 142 N CB -0.827 36.860 38.487 -1.333 0.000 0.969 142 N HN 0.420 nan 8.380 nan 0.000 0.450 143 H N -0.172 118.717 119.070 -0.301 0.000 2.353 143 H HA -0.131 4.421 4.556 -0.005 0.000 0.300 143 H C 1.969 177.356 175.328 0.098 0.000 1.090 143 H CA 1.381 57.473 56.048 0.073 0.000 1.327 143 H CB 0.331 30.259 29.762 0.277 0.000 1.383 143 H HN 0.133 nan 8.280 nan 0.000 0.508 144 K N 0.877 121.358 120.400 0.136 0.000 2.057 144 K HA -0.095 4.222 4.320 -0.005 0.000 0.207 144 K C 2.129 178.743 176.600 0.022 0.000 1.049 144 K CA 1.934 58.272 56.287 0.086 0.000 0.931 144 K CB -0.167 32.348 32.500 0.026 0.000 0.714 144 K HN 0.025 nan 8.250 nan 0.000 0.440 145 S N 0.382 116.041 115.700 -0.068 0.000 2.356 145 S HA -0.115 4.352 4.470 -0.005 0.000 0.223 145 S C 2.014 176.556 174.600 -0.097 0.000 1.032 145 S CA 1.334 59.482 58.200 -0.087 0.000 1.005 145 S CB -0.559 62.564 63.200 -0.127 0.000 0.867 145 S HN 0.162 nan 8.310 nan 0.000 0.449 146 V N 1.671 121.478 119.914 -0.177 0.000 2.231 146 V HA -0.220 3.897 4.120 -0.005 0.000 0.248 146 V C 2.076 178.017 176.094 -0.254 0.000 1.054 146 V CA 1.984 64.116 62.300 -0.280 0.000 1.015 146 V CB -1.074 30.468 31.823 -0.469 0.000 0.638 146 V HN 0.360 nan 8.190 nan 0.000 0.444 147 F N 0.875 120.840 119.950 0.025 0.000 2.069 147 F HA -0.160 4.364 4.527 -0.005 0.000 0.298 147 F C 2.300 178.094 175.800 -0.010 0.000 1.113 147 F CA 1.924 59.928 58.000 0.006 0.000 1.214 147 F CB -1.321 37.673 39.000 -0.011 0.000 0.978 147 F HN 0.180 nan 8.300 nan 0.000 0.474 148 N N -0.473 118.301 118.700 0.124 0.000 2.272 148 N HA -0.173 4.564 4.740 -0.005 0.000 0.185 148 N C 1.845 177.375 175.510 0.033 0.000 1.014 148 N CA 1.091 54.175 53.050 0.056 0.000 0.870 148 N CB -0.222 38.276 38.487 0.019 0.000 0.975 148 N HN 0.141 nan 8.380 nan 0.000 0.433 149 S N 0.370 116.080 115.700 0.015 0.000 2.402 149 S HA -0.045 4.422 4.470 -0.005 0.000 0.229 149 S C 1.842 176.454 174.600 0.019 0.000 1.021 149 S CA 0.858 59.060 58.200 0.003 0.000 0.974 149 S CB -0.025 63.162 63.200 -0.021 0.000 0.800 149 S HN 0.450 nan 8.310 nan 0.000 0.484 150 A N 0.107 122.952 122.820 0.043 0.000 2.238 150 A HA 0.494 4.811 4.320 -0.005 0.000 0.208 150 A C 1.571 179.186 177.584 0.052 0.000 1.177 150 A CA 0.767 52.838 52.037 0.057 0.000 0.804 150 A CB -0.710 18.349 19.000 0.100 0.000 0.823 150 A HN 0.825 nan 8.150 nan 0.000 0.482 151 G N -1.837 106.989 108.800 0.043 0.000 2.141 151 G HA2 -0.175 3.782 3.960 -0.005 0.000 0.242 151 G HA3 -0.175 3.782 3.960 -0.005 0.000 0.242 151 G C -0.008 174.909 174.900 0.029 0.000 0.982 151 G CA 0.327 45.444 45.100 0.028 0.000 0.662 151 G HN 0.295 nan 8.290 nan 0.000 0.527 155 V N 3.960 123.767 119.914 -0.178 0.000 2.384 155 V HA 0.629 4.746 4.120 -0.005 0.000 0.287 155 V C -0.268 175.639 176.094 -0.313 0.000 1.020 155 V CA -0.660 61.504 62.300 -0.226 0.000 0.850 155 V CB 1.369 33.141 31.823 -0.085 0.000 0.987 155 V HN 0.543 nan 8.190 nan 0.000 0.436 156 R N 2.869 123.057 120.500 -0.520 0.000 2.803 156 R HA 0.652 4.989 4.340 -0.005 0.000 0.276 156 R C -0.550 175.536 176.300 -0.357 0.000 0.978 156 R CA -0.825 54.904 56.100 -0.619 0.000 0.939 156 R CB 2.070 31.575 30.300 -1.326 0.000 1.179 156 R HN 0.738 nan 8.270 nan 0.000 0.472 157 E N 1.441 121.566 120.200 -0.126 0.000 2.207 157 E HA 0.332 4.679 4.350 -0.005 0.000 0.270 157 E C -0.944 175.854 176.600 0.329 0.000 0.927 157 E CA -0.788 55.643 56.400 0.052 0.000 0.799 157 E CB 1.794 31.485 29.700 -0.015 0.000 1.172 157 E HN 0.453 nan 8.360 nan 0.000 0.404 158 Y N -0.543 119.895 120.300 0.230 0.000 2.409 158 Y HA 0.716 5.263 4.550 -0.005 0.000 0.339 158 Y C -0.167 175.813 175.900 0.134 0.000 1.033 158 Y CA -1.593 56.611 58.100 0.174 0.000 1.094 158 Y CB 0.783 39.285 38.460 0.070 0.000 1.210 158 Y HN 0.504 nan 8.280 nan 0.000 0.456 159 A N 2.780 125.783 122.820 0.305 0.000 2.531 159 A HA 0.249 4.566 4.320 -0.005 0.000 0.236 159 A C -0.644 177.138 177.584 0.330 0.000 1.062 159 A CA 0.529 52.700 52.037 0.223 0.000 0.760 159 A CB -0.252 18.827 19.000 0.132 0.000 0.995 159 A HN 1.072 nan 8.150 nan 0.000 0.501 160 Y N 0.824 121.178 120.300 0.091 0.000 3.189 160 Y HA 0.205 4.752 4.550 -0.005 0.000 0.213 160 Y C -0.306 175.652 175.900 0.096 0.000 1.032 160 Y CA 0.088 58.237 58.100 0.082 0.000 1.482 160 Y CB 0.213 38.656 38.460 -0.027 0.000 1.460 160 Y HN 0.665 nan 8.280 nan 0.000 0.398 161 Y N 3.179 123.551 120.300 0.121 0.000 2.326 161 Y HA 0.386 4.933 4.550 -0.006 0.000 0.337 161 Y C -0.666 175.241 175.900 0.013 0.000 1.023 161 Y CA -1.612 56.517 58.100 0.048 0.000 1.143 161 Y CB 0.720 39.265 38.460 0.142 0.000 1.183 161 Y HN 0.243 nan 8.280 nan 0.000 0.485 162 D N 5.052 125.107 120.400 -0.574 0.000 2.441 162 D HA 0.296 4.933 4.640 -0.005 0.000 0.221 162 D C 0.750 176.503 176.300 -0.910 0.000 1.156 162 D CA 0.254 53.916 54.000 -0.564 0.000 0.896 162 D CB 0.907 41.523 40.800 -0.307 0.000 1.028 162 D HN 0.689 nan 8.370 nan 0.000 0.509 163 A N 4.026 126.421 122.820 -0.709 0.000 1.940 163 A HA -0.219 4.098 4.320 -0.005 0.000 0.219 163 A C 1.842 179.088 177.584 -0.563 0.000 1.176 163 A CA 1.386 53.105 52.037 -0.531 0.000 0.631 163 A CB -0.389 18.540 19.000 -0.119 0.000 0.814 163 A HN 0.695 nan 8.150 nan 0.000 0.446 164 E N -0.671 119.247 120.200 -0.470 0.000 2.208 164 E HA -0.052 4.295 4.350 -0.005 0.000 0.193 164 E C 0.955 177.152 176.600 -0.671 0.000 0.988 164 E CA 0.840 56.969 56.400 -0.452 0.000 0.828 164 E CB -0.056 29.481 29.700 -0.271 0.000 0.763 164 E HN 0.620 nan 8.360 nan 0.000 0.478 165 N N -0.068 118.213 118.700 -0.697 0.000 2.171 165 N HA -0.002 4.735 4.740 -0.005 0.000 0.212 165 N C -0.822 174.355 175.510 -0.555 0.000 1.184 165 N CA 0.055 52.765 53.050 -0.566 0.000 0.888 165 N CB 0.680 39.001 38.487 -0.276 0.000 1.038 165 N HN 0.158 nan 8.380 nan 0.000 0.517 166 H N 0.411 119.274 119.070 -0.344 0.000 2.672 166 H HA -0.119 4.434 4.556 -0.005 0.000 0.325 166 H C -0.236 175.079 175.328 -0.021 0.000 1.158 166 H CA 1.127 57.062 56.048 -0.189 0.000 1.134 166 H CB -2.270 27.411 29.762 -0.135 0.000 1.553 166 H HN 0.279 nan 8.280 nan 0.000 0.419 167 T N -2.070 112.400 114.554 -0.139 0.000 2.816 167 T HA 0.479 4.826 4.350 -0.005 0.000 0.299 167 T C 0.341 174.997 174.700 -0.073 0.000 1.230 167 T CA -1.128 60.959 62.100 -0.022 0.000 1.007 167 T CB 2.597 71.427 68.868 -0.063 0.000 1.289 167 T HN 0.194 nan 8.240 nan 0.000 0.508 168 L N 2.067 123.247 121.223 -0.072 0.000 2.407 168 L HA 0.251 4.588 4.340 -0.005 0.000 0.282 168 L C -0.373 176.415 176.870 -0.136 0.000 1.110 168 L CA -0.062 54.655 54.840 -0.206 0.000 0.863 168 L CB 0.231 42.148 42.059 -0.237 0.000 1.207 168 L HN 0.741 nan 8.230 nan 0.000 0.454 169 D N 4.603 124.919 120.400 -0.141 0.000 2.508 169 D HA -0.052 4.585 4.640 -0.005 0.000 0.224 169 D C 0.926 177.221 176.300 -0.009 0.000 1.171 169 D CA -0.074 53.885 54.000 -0.068 0.000 1.006 169 D CB 0.239 40.992 40.800 -0.080 0.000 1.073 169 D HN 0.438 nan 8.370 nan 0.000 0.513 170 F N 2.594 122.464 119.950 -0.132 0.000 2.015 170 F HA -0.304 4.221 4.527 -0.004 0.000 0.297 170 F C 1.909 177.677 175.800 -0.053 0.000 1.141 170 F CA 2.431 60.370 58.000 -0.101 0.000 1.192 170 F CB -0.369 38.576 39.000 -0.091 0.000 0.957 170 F HN 0.391 nan 8.300 nan 0.000 0.491 171 D N -0.189 120.213 120.400 0.004 0.000 2.221 171 D HA -0.147 4.490 4.640 -0.005 0.000 0.204 171 D C 1.896 178.145 176.300 -0.085 0.000 0.982 171 D CA 1.198 55.155 54.000 -0.072 0.000 0.857 171 D CB -0.927 39.873 40.800 -0.000 0.000 0.934 171 D HN 0.309 nan 8.370 nan 0.000 0.475 172 A N 0.077 122.865 122.820 -0.054 0.000 2.014 172 A HA 0.041 4.358 4.320 -0.005 0.000 0.218 172 A C 2.030 179.594 177.584 -0.035 0.000 1.163 172 A CA 1.024 53.042 52.037 -0.033 0.000 0.652 172 A CB -0.634 18.358 19.000 -0.015 0.000 0.808 172 A HN 0.305 nan 8.150 nan 0.000 0.449 173 L N -0.045 121.129 121.223 -0.081 0.000 1.988 173 L HA -0.030 4.307 4.340 -0.005 0.000 0.207 173 L C 2.145 178.910 176.870 -0.175 0.000 1.071 173 L CA 1.799 56.598 54.840 -0.067 0.000 0.744 173 L CB -0.660 41.329 42.059 -0.115 0.000 0.893 173 L HN 0.366 nan 8.230 nan 0.000 0.433 174 I N 0.323 120.705 120.570 -0.312 0.000 2.208 174 I HA -0.365 3.802 4.170 -0.005 0.000 0.245 174 I C 1.985 178.021 176.117 -0.135 0.000 1.097 174 I CA 2.055 63.192 61.300 -0.271 0.000 1.363 174 I CB -0.464 37.314 38.000 -0.370 0.000 1.051 174 I HN 0.494 nan 8.210 nan 0.000 0.413 175 N N -0.359 118.279 118.700 -0.103 0.000 2.331 175 N HA -0.113 4.624 4.740 -0.005 0.000 0.180 175 N C 1.878 177.356 175.510 -0.052 0.000 1.019 175 N CA 0.937 53.952 53.050 -0.058 0.000 0.881 175 N CB 0.029 38.495 38.487 -0.035 0.000 0.972 175 N HN 0.166 nan 8.380 nan 0.000 0.435 176 S N 0.875 116.541 115.700 -0.057 0.000 2.355 176 S HA 0.034 4.501 4.470 -0.005 0.000 0.222 176 S C 1.727 176.203 174.600 -0.207 0.000 1.031 176 S CA 0.730 58.906 58.200 -0.040 0.000 0.993 176 S CB -0.157 63.074 63.200 0.052 0.000 0.859 176 S HN 0.256 nan 8.310 nan 0.000 0.453 177 L N 1.735 122.772 121.223 -0.309 0.000 2.551 177 L HA 0.022 4.359 4.340 -0.005 0.000 0.228 177 L C 1.413 178.151 176.870 -0.220 0.000 1.153 177 L CA 0.371 54.880 54.840 -0.552 0.000 0.851 177 L CB -0.493 41.210 42.059 -0.593 0.000 0.959 177 L HN 0.222 nan 8.230 nan 0.000 0.451 178 N N 0.112 118.758 118.700 -0.090 0.000 2.550 178 N HA -0.159 4.578 4.740 -0.005 0.000 0.186 178 N C 1.582 177.085 175.510 -0.012 0.000 1.110 178 N CA 0.595 53.652 53.050 0.012 0.000 0.912 178 N CB 0.152 38.634 38.487 -0.007 0.000 0.968 178 N HN 0.299 nan 8.380 nan 0.000 0.448 179 E N -0.226 119.903 120.200 -0.119 0.000 2.474 179 E HA 0.260 4.607 4.350 -0.005 0.000 0.194 179 E C -0.215 176.365 176.600 -0.033 0.000 1.041 179 E CA -0.197 56.177 56.400 -0.043 0.000 0.874 179 E CB 0.181 29.891 29.700 0.016 0.000 0.914 179 E HN 0.211 nan 8.360 nan 0.000 0.498 180 A N 1.122 123.755 122.820 -0.311 0.000 2.362 180 A HA 0.274 4.591 4.320 -0.005 0.000 0.276 180 A C -0.218 177.508 177.584 0.236 0.000 1.153 180 A CA -0.421 51.443 52.037 -0.289 0.000 0.813 180 A CB 0.371 18.662 19.000 -1.182 0.000 1.081 180 A HN 0.249 nan 8.150 nan 0.000 0.507 181 Q N 0.984 120.959 119.800 0.290 0.000 2.312 181 Q HA 0.489 4.826 4.340 -0.005 0.000 0.236 181 Q C 0.421 176.617 176.000 0.327 0.000 0.965 181 Q CA -0.299 55.665 55.803 0.268 0.000 0.894 181 Q CB 1.035 29.895 28.738 0.203 0.000 1.225 181 Q HN 0.883 nan 8.270 nan 0.000 0.478 182 A N 0.543 123.480 122.820 0.196 0.000 2.511 182 A HA 0.402 4.719 4.320 -0.005 0.000 0.242 182 A C 1.127 178.823 177.584 0.186 0.000 1.069 182 A CA 0.742 52.871 52.037 0.154 0.000 0.763 182 A CB -0.635 18.396 19.000 0.050 0.000 1.001 182 A HN 0.976 nan 8.150 nan 0.000 0.498 183 G N 1.885 110.814 108.800 0.216 0.000 2.195 183 G HA2 -0.194 3.763 3.960 -0.005 0.000 0.246 183 G HA3 -0.194 3.763 3.960 -0.005 0.000 0.246 183 G C 0.032 175.049 174.900 0.195 0.000 0.984 183 G CA 0.382 45.588 45.100 0.176 0.000 0.633 183 G HN 0.828 nan 8.290 nan 0.000 0.525 184 D N 0.239 120.800 120.400 0.268 0.000 2.344 184 D HA 0.487 5.124 4.640 -0.005 0.000 0.244 184 D C 0.959 177.355 176.300 0.160 0.000 1.134 184 D CA 0.388 54.522 54.000 0.224 0.000 0.930 184 D CB 1.570 42.547 40.800 0.295 0.000 1.175 184 D HN 0.676 nan 8.370 nan 0.000 0.437 185 V N -0.190 119.775 119.914 0.084 0.000 2.439 185 V HA 0.461 4.578 4.120 -0.005 0.000 0.282 185 V C 0.085 176.124 176.094 -0.092 0.000 1.039 185 V CA -0.907 61.392 62.300 -0.003 0.000 0.913 185 V CB 1.402 33.180 31.823 -0.075 0.000 0.983 185 V HN 0.210 nan 8.190 nan 0.000 0.460 186 V N 6.938 126.736 119.914 -0.193 0.000 2.384 186 V HA 0.605 4.722 4.120 -0.005 0.000 0.287 186 V C -0.628 175.119 176.094 -0.577 0.000 1.020 186 V CA -0.699 61.335 62.300 -0.444 0.000 0.850 186 V CB 1.428 32.792 31.823 -0.765 0.000 0.987 186 V HN 0.879 nan 8.190 nan 0.000 0.436 187 L N 8.409 129.328 121.223 -0.505 0.000 2.264 187 L HA 0.677 5.014 4.340 -0.005 0.000 0.289 187 L C -1.100 175.476 176.870 -0.491 0.000 1.044 187 L CA 0.029 54.608 54.840 -0.436 0.000 0.807 187 L CB 0.635 42.502 42.059 -0.320 0.000 1.192 187 L HN 0.561 nan 8.230 nan 0.000 0.425 188 F N 3.474 123.313 119.950 -0.185 0.000 2.508 188 F HA 0.464 4.988 4.527 -0.005 0.000 0.325 188 F C 0.445 176.316 175.800 0.118 0.000 1.090 188 F CA -0.589 57.365 58.000 -0.075 0.000 0.945 188 F CB 1.221 39.926 39.000 -0.491 0.000 1.156 188 F HN 0.425 nan 8.300 nan 0.000 0.463 189 H N 1.470 120.787 119.070 0.411 0.000 2.620 189 H HA 0.157 4.710 4.556 -0.005 0.000 0.313 189 H C 1.035 176.704 175.328 0.568 0.000 1.075 189 H CA 0.042 56.340 56.048 0.417 0.000 1.397 189 H CB 1.621 31.597 29.762 0.358 0.000 1.446 189 H HN 0.969 nan 8.280 nan 0.000 0.493 190 G N 2.993 112.128 108.800 0.557 0.000 2.469 190 G HA2 -0.204 3.753 3.960 -0.005 0.000 0.219 190 G HA3 -0.204 3.753 3.960 -0.005 0.000 0.219 190 G C 0.542 175.652 174.900 0.351 0.000 1.150 190 G CA 1.207 46.384 45.100 0.127 0.000 0.763 190 G HN 0.787 nan 8.290 nan 0.000 0.561 191 C N -5.265 114.392 119.300 0.595 0.000 3.253 191 C HA 0.493 4.950 4.460 -0.005 0.000 0.342 191 C C 0.223 175.508 174.990 0.491 0.000 1.306 191 C CA -1.004 58.347 59.018 0.554 0.000 1.207 191 C CB 0.572 28.630 27.740 0.530 0.000 1.479 191 C HN 0.990 nan 8.230 nan 0.000 0.469 192 C N 2.480 121.995 119.300 0.359 0.000 3.873 192 C HA -0.117 4.340 4.460 -0.005 0.000 0.302 192 C C 0.498 175.620 174.990 0.220 0.000 1.266 192 C CA 1.098 60.229 59.018 0.189 0.000 2.185 192 C CB -3.282 24.410 27.740 -0.079 0.000 1.380 192 C HN 1.308 nan 8.230 nan 0.000 0.623 193 H N 1.957 121.145 119.070 0.196 0.000 3.125 193 H HA 0.045 4.598 4.556 -0.005 0.000 0.310 193 H C 0.468 175.812 175.328 0.027 0.000 0.980 193 H CA 1.254 57.344 56.048 0.071 0.000 1.422 193 H CB 0.511 30.244 29.762 -0.049 0.000 1.432 193 H HN 0.701 nan 8.280 nan 0.000 0.577 194 N N 7.054 125.526 118.700 -0.381 0.000 2.444 194 N HA 0.152 4.889 4.740 -0.005 0.000 0.262 194 N C -2.212 173.028 175.510 -0.450 0.000 0.974 194 N CA -2.216 50.703 53.050 -0.219 0.000 0.933 194 N CB 1.557 40.076 38.487 0.052 0.000 1.137 194 N HN 0.421 nan 8.380 nan 0.000 0.498 195 P HA 0.134 nan 4.420 nan 0.000 0.275 195 P C 0.836 177.920 177.300 -0.360 0.000 1.310 195 P CA 0.199 63.068 63.100 -0.385 0.000 0.904 195 P CB 0.251 31.690 31.700 -0.434 0.000 1.381 196 T N -4.107 110.285 114.554 -0.270 0.000 2.904 196 T HA 0.141 4.488 4.350 -0.005 0.000 0.267 196 T C 1.776 176.528 174.700 0.086 0.000 1.059 196 T CA 1.479 63.432 62.100 -0.245 0.000 1.137 196 T CB -1.192 67.448 68.868 -0.381 0.000 0.879 196 T HN 0.184 nan 8.240 nan 0.000 0.467 197 G N 1.304 110.213 108.800 0.182 0.000 2.205 197 G HA2 -0.184 3.773 3.960 -0.005 0.000 0.261 197 G HA3 -0.184 3.773 3.960 -0.005 0.000 0.261 197 G C 0.069 175.108 174.900 0.231 0.000 0.980 197 G CA 0.115 45.336 45.100 0.202 0.000 0.632 197 G HN 0.609 nan 8.290 nan 0.000 0.533 198 I N 2.094 122.814 120.570 0.249 0.000 2.312 198 I HA 0.411 4.578 4.170 -0.005 0.000 0.291 198 I C -0.514 175.750 176.117 0.245 0.000 1.031 198 I CA -0.623 60.816 61.300 0.232 0.000 1.293 198 I CB 0.948 39.085 38.000 0.228 0.000 1.403 198 I HN -0.033 nan 8.210 nan 0.000 0.484 199 D N 7.913 128.436 120.400 0.205 0.000 2.269 199 D HA 0.516 5.153 4.640 -0.005 0.000 0.244 199 D C -2.226 174.079 176.300 0.008 0.000 0.992 199 D CA -1.261 52.862 54.000 0.205 0.000 0.894 199 D CB 1.433 42.422 40.800 0.314 0.000 1.248 199 D HN 0.224 nan 8.370 nan 0.000 0.468 200 P HA 0.098 nan 4.420 nan 0.000 0.272 200 P C 0.146 177.294 177.300 -0.254 0.000 1.230 200 P CA -0.342 62.475 63.100 -0.472 0.000 0.788 200 P CB 0.160 31.165 31.700 -1.158 0.000 0.949 201 T N -0.830 113.605 114.554 -0.198 0.000 2.788 201 T HA 0.066 4.413 4.350 -0.005 0.000 0.287 201 T C 1.120 175.903 174.700 0.138 0.000 1.007 201 T CA -0.522 61.566 62.100 -0.020 0.000 1.005 201 T CB 0.148 68.960 68.868 -0.094 0.000 1.012 201 T HN 0.175 nan 8.240 nan 0.000 0.530 202 L N 0.861 122.209 121.223 0.208 0.000 2.131 202 L HA 0.008 4.346 4.340 -0.005 0.000 0.210 202 L C 2.473 179.463 176.870 0.200 0.000 1.092 202 L CA 1.727 56.736 54.840 0.281 0.000 0.759 202 L CB -1.186 40.975 42.059 0.170 0.000 0.903 202 L HN 0.736 nan 8.230 nan 0.000 0.435 203 E N -0.175 120.069 120.200 0.074 0.000 2.031 203 E HA -0.254 4.093 4.350 -0.005 0.000 0.193 203 E C 2.095 178.682 176.600 -0.021 0.000 0.994 203 E CA 1.611 58.020 56.400 0.015 0.000 0.800 203 E CB -0.582 29.088 29.700 -0.050 0.000 0.752 203 E HN 0.683 nan 8.360 nan 0.000 0.447 204 Q N -0.475 119.221 119.800 -0.174 0.000 2.226 204 Q HA -0.136 4.201 4.340 -0.005 0.000 0.204 204 Q C 2.046 178.070 176.000 0.041 0.000 0.975 204 Q CA 1.131 56.709 55.803 -0.375 0.000 0.866 204 Q CB -0.289 27.920 28.738 -0.883 0.000 0.915 204 Q HN 0.386 nan 8.270 nan 0.000 0.440 205 W N 0.969 122.322 121.300 0.088 0.000 2.418 205 W HA -0.128 4.528 4.660 -0.007 0.000 0.292 205 W C 2.324 178.941 176.519 0.164 0.000 1.213 205 W CA 0.465 57.931 57.345 0.201 0.000 1.283 205 W CB 0.218 29.791 29.460 0.187 0.000 1.119 205 W HN 0.182 nan 8.180 nan 0.000 0.542 206 Q N -0.577 119.415 119.800 0.320 0.000 2.119 206 Q HA -0.156 4.181 4.340 -0.005 0.000 0.201 206 Q C 2.048 178.107 176.000 0.099 0.000 0.972 206 Q CA 2.209 58.103 55.803 0.153 0.000 0.847 206 Q CB -0.324 28.474 28.738 0.100 0.000 0.903 206 Q HN 0.139 nan 8.270 nan 0.000 0.433 207 T N 0.841 115.484 114.554 0.148 0.000 2.701 207 T HA -0.104 4.243 4.350 -0.005 0.000 0.263 207 T C 1.756 176.553 174.700 0.163 0.000 1.040 207 T CA 0.949 63.145 62.100 0.160 0.000 1.147 207 T CB -0.270 68.751 68.868 0.256 0.000 0.865 207 T HN 0.186 nan 8.240 nan 0.000 0.426 208 L N 0.851 122.241 121.223 0.278 0.000 2.127 208 L HA -0.134 4.203 4.340 -0.005 0.000 0.211 208 L C 2.978 179.854 176.870 0.011 0.000 1.089 208 L CA 1.175 56.176 54.840 0.270 0.000 0.757 208 L CB -0.659 41.647 42.059 0.411 0.000 0.899 208 L HN 0.261 nan 8.230 nan 0.000 0.434 209 A N -0.477 122.163 122.820 -0.300 0.000 1.897 209 A HA -0.245 4.072 4.320 -0.005 0.000 0.215 209 A C 2.220 179.610 177.584 -0.322 0.000 1.181 209 A CA 1.612 53.165 52.037 -0.807 0.000 0.620 209 A CB -0.435 18.124 19.000 -0.735 0.000 0.821 209 A HN 0.389 nan 8.150 nan 0.000 0.443 210 Q N -0.292 119.405 119.800 -0.171 0.000 2.050 210 Q HA -0.149 4.188 4.340 -0.005 0.000 0.202 210 Q C 1.875 177.785 176.000 -0.150 0.000 0.980 210 Q CA 1.950 57.670 55.803 -0.139 0.000 0.840 210 Q CB -0.616 28.075 28.738 -0.079 0.000 0.898 210 Q HN 0.499 nan 8.270 nan 0.000 0.424 211 L N 0.359 121.516 121.223 -0.109 0.000 2.012 211 L HA -0.157 4.180 4.340 -0.005 0.000 0.210 211 L C 2.277 178.951 176.870 -0.326 0.000 1.073 211 L CA 2.573 57.315 54.840 -0.164 0.000 0.748 211 L CB -1.122 40.903 42.059 -0.057 0.000 0.891 211 L HN 0.457 nan 8.230 nan 0.000 0.431 212 S N -1.901 113.717 115.700 -0.137 0.000 2.423 212 S HA -0.121 4.346 4.470 -0.005 0.000 0.231 212 S C 1.890 176.426 174.600 -0.107 0.000 1.014 212 S CA 1.199 59.373 58.200 -0.042 0.000 0.965 212 S CB -0.975 62.686 63.200 0.768 0.000 0.785 212 S HN 0.265 nan 8.310 nan 0.000 0.495 213 V N 2.101 121.902 119.914 -0.189 0.000 2.323 213 V HA -0.118 3.999 4.120 -0.005 0.000 0.244 213 V C 2.709 178.652 176.094 -0.252 0.000 1.041 213 V CA 2.141 64.264 62.300 -0.296 0.000 1.025 213 V CB -0.792 30.798 31.823 -0.388 0.000 0.656 213 V HN 0.555 nan 8.190 nan 0.000 0.451 214 E N -0.192 119.846 120.200 -0.269 0.000 2.072 214 E HA -0.229 4.118 4.350 -0.005 0.000 0.191 214 E C 2.191 178.597 176.600 -0.323 0.000 0.985 214 E CA 1.058 57.307 56.400 -0.251 0.000 0.801 214 E CB -0.143 29.428 29.700 -0.215 0.000 0.750 214 E HN 0.283 nan 8.360 nan 0.000 0.452 215 K N -0.535 119.538 120.400 -0.545 0.000 2.288 215 K HA 0.012 4.329 4.320 -0.005 0.000 0.201 215 K C 0.964 177.201 176.600 -0.605 0.000 1.048 215 K CA 0.848 56.687 56.287 -0.747 0.000 0.956 215 K CB 0.021 31.654 32.500 -1.446 0.000 0.746 215 K HN 0.287 nan 8.250 nan 0.000 0.461 216 G N -0.309 108.245 108.800 -0.410 0.000 2.142 216 G HA2 -0.158 3.799 3.960 -0.005 0.000 0.225 216 G HA3 -0.158 3.799 3.960 -0.005 0.000 0.225 216 G C -0.635 174.325 174.900 0.100 0.000 1.015 216 G CA -0.289 44.741 45.100 -0.117 0.000 0.716 216 G HN 0.031 nan 8.290 nan 0.000 0.508 217 W N -0.640 120.732 121.300 0.119 0.000 2.381 217 W HA 0.726 5.383 4.660 -0.005 0.000 0.329 217 W C 0.162 176.800 176.519 0.197 0.000 1.157 217 W CA -1.887 55.536 57.345 0.131 0.000 1.240 217 W CB 0.988 30.523 29.460 0.124 0.000 1.199 217 W HN 0.206 nan 8.180 nan 0.000 0.579 218 L N 6.373 127.828 121.223 0.386 0.000 2.257 218 L HA 0.495 4.833 4.340 -0.005 0.000 0.290 218 L C -2.335 174.666 176.870 0.218 0.000 1.044 218 L CA -1.973 53.032 54.840 0.276 0.000 0.810 218 L CB 0.566 42.749 42.059 0.206 0.000 1.193 218 L HN 0.004 nan 8.230 nan 0.000 0.425 219 P HA 0.358 nan 4.420 nan 0.000 0.292 219 P C -1.542 175.823 177.300 0.109 0.000 1.283 219 P CA -0.564 62.639 63.100 0.172 0.000 0.835 219 P CB 1.674 33.545 31.700 0.285 0.000 1.017 220 L N 4.054 125.269 121.223 -0.013 0.000 2.372 220 L HA 0.552 4.889 4.340 -0.005 0.000 0.274 220 L C -1.649 175.183 176.870 -0.062 0.000 0.988 220 L CA -0.705 54.156 54.840 0.035 0.000 0.833 220 L CB 0.560 42.636 42.059 0.027 0.000 1.236 220 L HN 0.108 nan 8.230 nan 0.000 0.410 221 F N 3.332 123.316 119.950 0.057 0.000 2.410 221 F HA 0.366 4.891 4.527 -0.005 0.000 0.349 221 F C 0.356 176.188 175.800 0.054 0.000 1.117 221 F CA -0.228 57.792 58.000 0.033 0.000 1.104 221 F CB 1.289 40.227 39.000 -0.102 0.000 1.122 221 F HN 0.469 nan 8.300 nan 0.000 0.483 222 D N 4.269 124.786 120.400 0.195 0.000 2.443 222 D HA 0.118 4.755 4.640 -0.005 0.000 0.221 222 D C -1.286 175.154 176.300 0.234 0.000 1.097 222 D CA -0.170 53.908 54.000 0.132 0.000 0.865 222 D CB 0.215 41.016 40.800 0.001 0.000 1.034 222 D HN 0.170 nan 8.370 nan 0.000 0.511 223 F N 3.612 123.576 119.950 0.023 0.000 2.319 223 F HA 0.489 5.013 4.527 -0.006 0.000 0.356 223 F C 0.477 176.211 175.800 -0.110 0.000 1.100 223 F CA -1.395 56.606 58.000 0.003 0.000 1.220 223 F CB 0.574 39.545 39.000 -0.049 0.000 1.506 223 F HN 0.457 nan 8.300 nan 0.000 0.512 224 A N 2.928 125.724 122.820 -0.039 0.000 2.303 224 A HA 0.119 4.436 4.320 -0.005 0.000 0.217 224 A C 0.106 177.354 177.584 -0.561 0.000 1.205 224 A CA 0.351 52.150 52.037 -0.396 0.000 0.875 224 A CB -0.302 18.335 19.000 -0.606 0.000 0.910 224 A HN 0.507 nan 8.150 nan 0.000 0.501 225 Y N 0.114 120.373 120.300 -0.068 0.000 2.720 225 Y HA 0.296 4.842 4.550 -0.005 0.000 0.268 225 Y C 0.681 176.628 175.900 0.078 0.000 1.142 225 Y CA -0.694 57.436 58.100 0.050 0.000 1.193 225 Y CB -0.031 38.474 38.460 0.076 0.000 1.176 225 Y HN 0.351 nan 8.280 nan 0.000 0.542 226 Q N 0.719 120.367 119.800 -0.254 0.000 2.247 226 Q HA 0.295 4.632 4.340 -0.005 0.000 0.288 226 Q C 1.149 177.136 176.000 -0.022 0.000 1.079 226 Q CA 1.478 57.098 55.803 -0.305 0.000 0.932 226 Q CB 0.186 28.518 28.738 -0.676 0.000 1.133 226 Q HN 0.792 nan 8.270 nan 0.000 0.377 227 G N 3.240 112.044 108.800 0.006 0.000 2.195 227 G HA2 -0.261 3.696 3.960 -0.005 0.000 0.224 227 G HA3 -0.261 3.696 3.960 -0.005 0.000 0.224 227 G C 0.127 174.896 174.900 -0.217 0.000 0.990 227 G CA 0.056 45.067 45.100 -0.148 0.000 0.639 227 G HN 0.663 nan 8.290 nan 0.000 0.514 228 F N 1.090 121.054 119.950 0.023 0.000 2.727 228 F HA 0.592 5.117 4.527 -0.003 0.000 0.302 228 F C 2.359 178.177 175.800 0.030 0.000 1.097 228 F CA 1.078 59.089 58.000 0.018 0.000 1.330 228 F CB 0.349 39.387 39.000 0.062 0.000 1.084 228 F HN 0.340 nan 8.300 nan 0.000 0.578 229 A N 0.516 123.465 122.820 0.215 0.000 1.896 229 A HA 0.174 4.491 4.320 -0.005 0.000 0.213 229 A C 1.983 179.631 177.584 0.106 0.000 1.306 229 A CA 0.795 52.937 52.037 0.175 0.000 0.626 229 A CB -0.037 19.091 19.000 0.214 0.000 0.994 229 A HN 0.259 nan 8.150 nan 0.000 0.475 230 R N -2.438 118.112 120.500 0.084 0.000 2.573 230 R HA 0.417 4.754 4.340 -0.005 0.000 0.224 230 R C 0.506 176.805 176.300 -0.002 0.000 0.904 230 R CA 0.609 56.735 56.100 0.044 0.000 0.995 230 R CB 1.356 31.694 30.300 0.062 0.000 1.430 230 R HN 0.673 nan 8.270 nan 0.000 0.631 234 E N 1.108 121.316 120.200 0.013 0.000 2.187 234 E HA -0.204 4.143 4.350 -0.005 0.000 0.199 234 E C 1.694 178.314 176.600 0.034 0.000 1.004 234 E CA 1.808 58.222 56.400 0.023 0.000 0.813 234 E CB 0.053 29.760 29.700 0.012 0.000 0.736 234 E HN 0.630 nan 8.360 nan 0.000 0.468 235 E N -0.249 119.974 120.200 0.038 0.000 2.371 235 E HA -0.108 4.239 4.350 -0.005 0.000 0.194 235 E C 0.659 177.311 176.600 0.086 0.000 1.012 235 E CA 0.716 57.147 56.400 0.052 0.000 0.860 235 E CB 0.065 29.794 29.700 0.049 0.000 0.811 235 E HN 0.209 nan 8.360 nan 0.000 0.502 236 D N 1.519 121.994 120.400 0.127 0.000 2.347 236 D HA 0.059 4.696 4.640 -0.005 0.000 0.215 236 D C 1.407 177.853 176.300 0.244 0.000 0.976 236 D CA 0.919 55.053 54.000 0.224 0.000 0.884 236 D CB 0.254 41.220 40.800 0.278 0.000 0.915 236 D HN 0.306 nan 8.370 nan 0.000 0.526 237 A N 0.151 123.059 122.820 0.147 0.000 2.275 237 A HA 0.039 4.356 4.320 -0.005 0.000 0.212 237 A C 1.843 179.304 177.584 -0.207 0.000 1.201 237 A CA 0.055 52.086 52.037 -0.010 0.000 0.843 237 A CB -0.074 18.971 19.000 0.074 0.000 0.873 237 A HN 0.048 nan 8.150 nan 0.000 0.492 238 E N 0.105 120.218 120.200 -0.146 0.000 2.049 238 E HA -0.189 4.158 4.350 -0.005 0.000 0.198 238 E C 2.150 178.557 176.600 -0.321 0.000 1.007 238 E CA 1.243 57.550 56.400 -0.155 0.000 0.809 238 E CB -0.290 29.382 29.700 -0.046 0.000 0.749 238 E HN 0.601 nan 8.360 nan 0.000 0.450 239 G N 1.552 109.942 108.800 -0.684 0.000 2.480 239 G HA2 -0.291 3.666 3.960 -0.005 0.000 0.216 239 G HA3 -0.291 3.666 3.960 -0.005 0.000 0.216 239 G C 1.517 175.892 174.900 -0.875 0.000 1.200 239 G CA 0.637 44.947 45.100 -1.317 0.000 0.782 239 G HN 0.210 nan 8.290 nan 0.000 0.554 240 L N 0.193 120.722 121.223 -1.156 0.000 2.013 240 L HA -0.098 4.239 4.340 -0.005 0.000 0.212 240 L C 3.102 179.698 176.870 -0.457 0.000 1.073 240 L CA 1.599 55.688 54.840 -1.251 0.000 0.753 240 L CB -0.301 40.947 42.059 -1.352 0.000 0.890 240 L HN 0.228 nan 8.230 nan 0.000 0.432 241 R N -0.557 119.769 120.500 -0.289 0.000 2.152 241 R HA -0.122 4.215 4.340 -0.005 0.000 0.232 241 R C 2.151 178.458 176.300 0.011 0.000 1.117 241 R CA 1.116 57.185 56.100 -0.052 0.000 0.981 241 R CB -0.270 30.013 30.300 -0.028 0.000 0.870 241 R HN 0.484 nan 8.270 nan 0.000 0.451 242 A N 0.309 123.129 122.820 0.000 0.000 1.930 242 A HA -0.084 4.233 4.320 -0.005 0.000 0.215 242 A C 1.749 179.424 177.584 0.153 0.000 1.176 242 A CA 0.793 52.874 52.037 0.074 0.000 0.632 242 A CB -0.373 18.683 19.000 0.094 0.000 0.819 242 A HN 0.144 nan 8.150 nan 0.000 0.445 243 F N 0.333 120.294 119.950 0.017 0.000 2.186 243 F HA -0.034 4.489 4.527 -0.006 0.000 0.299 243 F C 2.689 178.614 175.800 0.208 0.000 1.090 243 F CA 0.829 58.938 58.000 0.182 0.000 1.307 243 F CB -0.393 38.733 39.000 0.209 0.000 1.019 243 F HN 0.252 nan 8.300 nan 0.000 0.489 244 A N -0.551 122.428 122.820 0.265 0.000 2.067 244 A HA 0.085 4.402 4.320 -0.005 0.000 0.219 244 A C 2.296 179.932 177.584 0.087 0.000 1.158 244 A CA 1.329 53.462 52.037 0.159 0.000 0.661 244 A CB -1.010 18.052 19.000 0.103 0.000 0.801 244 A HN 0.272 nan 8.150 nan 0.000 0.452 245 A N -1.089 121.778 122.820 0.078 0.000 2.021 245 A HA 0.097 4.414 4.320 -0.005 0.000 0.216 245 A C 2.072 179.666 177.584 0.017 0.000 1.163 245 A CA 1.343 53.396 52.037 0.028 0.000 0.676 245 A CB -0.277 18.733 19.000 0.017 0.000 0.818 245 A HN 0.419 nan 8.150 nan 0.000 0.453 246 M N -0.428 119.193 119.600 0.036 0.000 2.357 246 M HA 0.121 4.598 4.480 -0.005 0.000 0.266 246 M C 0.391 176.632 176.300 -0.097 0.000 1.095 246 M CA 0.714 55.979 55.300 -0.058 0.000 1.156 246 M CB -0.946 31.567 32.600 -0.146 0.000 1.365 246 M HN 0.358 nan 8.290 nan 0.000 0.447 247 H N 0.736 119.826 119.070 0.034 0.000 2.505 247 H HA 0.196 4.749 4.556 -0.005 0.000 0.351 247 H C 0.698 176.054 175.328 0.045 0.000 1.151 247 H CA 0.122 56.211 56.048 0.068 0.000 1.339 247 H CB 1.825 31.684 29.762 0.161 0.000 1.483 247 H HN 0.090 nan 8.280 nan 0.000 0.558 248 K N 1.052 121.557 120.400 0.176 0.000 2.128 248 K HA 0.040 4.357 4.320 -0.005 0.000 0.202 248 K C -0.015 176.667 176.600 0.136 0.000 1.050 248 K CA 0.852 57.204 56.287 0.109 0.000 0.966 248 K CB 0.472 33.021 32.500 0.082 0.000 0.759 248 K HN 0.638 nan 8.250 nan 0.000 0.454 249 E N 0.535 120.859 120.200 0.208 0.000 2.343 249 E HA 0.482 4.829 4.350 -0.005 0.000 0.270 249 E C -1.190 175.540 176.600 0.217 0.000 0.895 249 E CA -0.817 55.699 56.400 0.192 0.000 0.767 249 E CB 2.119 31.933 29.700 0.190 0.000 1.248 249 E HN -0.044 nan 8.360 nan 0.000 0.440 250 L N -1.824 119.512 121.223 0.189 0.000 3.020 250 L HA 0.617 4.955 4.340 -0.005 0.000 0.273 250 L C -1.723 175.271 176.870 0.208 0.000 1.018 250 L CA -0.795 54.165 54.840 0.201 0.000 0.950 250 L CB 0.894 43.077 42.059 0.206 0.000 1.510 250 L HN 0.576 nan 8.230 nan 0.000 0.404 251 I N 0.790 121.496 120.570 0.226 0.000 2.533 251 I HA 0.716 4.883 4.170 -0.005 0.000 0.290 251 I C -1.127 175.131 176.117 0.236 0.000 1.056 251 I CA -1.050 60.378 61.300 0.214 0.000 1.057 251 I CB 2.317 40.443 38.000 0.209 0.000 1.240 251 I HN 0.428 nan 8.210 nan 0.000 0.423 252 V N 4.671 124.707 119.914 0.203 0.000 2.448 252 V HA 0.625 4.742 4.120 -0.005 0.000 0.295 252 V C 0.132 176.313 176.094 0.144 0.000 1.025 252 V CA -0.621 61.788 62.300 0.182 0.000 0.859 252 V CB 1.634 33.517 31.823 0.101 0.000 0.988 252 V HN 0.811 nan 8.190 nan 0.000 0.431 253 A N 3.752 126.664 122.820 0.153 0.000 2.412 253 A HA 0.708 5.025 4.320 -0.005 0.000 0.334 253 A C 0.367 177.991 177.584 0.066 0.000 1.419 253 A CA -0.308 51.797 52.037 0.113 0.000 0.930 253 A CB 0.281 19.360 19.000 0.131 0.000 1.149 253 A HN 0.985 nan 8.150 nan 0.000 0.515 254 S N 1.489 117.186 115.700 -0.005 0.000 2.565 254 S HA 0.771 5.238 4.470 -0.005 0.000 0.290 254 S C -0.017 174.438 174.600 -0.242 0.000 1.150 254 S CA -0.423 57.697 58.200 -0.133 0.000 1.058 254 S CB 1.654 64.725 63.200 -0.216 0.000 1.032 254 S HN 0.863 nan 8.310 nan 0.000 0.510 255 S N 0.891 116.380 115.700 -0.351 0.000 2.513 255 S HA 0.598 5.065 4.470 -0.005 0.000 0.299 255 S C -1.196 173.143 174.600 -0.435 0.000 1.087 255 S CA -0.623 57.384 58.200 -0.323 0.000 1.012 255 S CB 0.653 63.689 63.200 -0.273 0.000 1.044 255 S HN 0.718 nan 8.310 nan 0.000 0.485 256 Y N 2.097 122.332 120.300 -0.109 0.000 2.584 256 Y HA 0.305 4.852 4.550 -0.006 0.000 0.254 256 Y C 2.146 177.995 175.900 -0.084 0.000 1.177 256 Y CA -0.206 57.843 58.100 -0.084 0.000 1.216 256 Y CB 0.193 38.514 38.460 -0.232 0.000 1.172 256 Y HN 0.585 nan 8.280 nan 0.000 0.529 257 S N 0.200 115.869 115.700 -0.052 0.000 2.368 257 S HA -0.183 4.284 4.470 -0.005 0.000 0.225 257 S C 1.839 176.158 174.600 -0.468 0.000 1.030 257 S CA 1.718 59.791 58.200 -0.213 0.000 0.999 257 S CB 0.035 63.153 63.200 -0.137 0.000 0.844 257 S HN 0.394 nan 8.310 nan 0.000 0.459 258 K N 1.616 121.871 120.400 -0.242 0.000 2.141 258 K HA 0.120 4.437 4.320 -0.005 0.000 0.202 258 K C 1.694 178.447 176.600 0.254 0.000 1.045 258 K CA 0.975 57.188 56.287 -0.123 0.000 0.971 258 K CB -0.194 32.165 32.500 -0.234 0.000 0.795 258 K HN 0.547 nan 8.250 nan 0.000 0.459 259 N N -0.401 118.525 118.700 0.377 0.000 2.550 259 N HA -0.090 4.647 4.740 -0.005 0.000 0.186 259 N C 0.465 176.160 175.510 0.309 0.000 1.110 259 N CA 0.684 53.965 53.050 0.385 0.000 0.912 259 N CB 0.108 38.805 38.487 0.351 0.000 0.968 259 N HN 0.068 nan 8.380 nan 0.000 0.448 260 F N -0.315 119.721 119.950 0.144 0.000 2.798 260 F HA 0.377 4.903 4.527 -0.003 0.000 0.328 260 F C 1.464 177.246 175.800 -0.029 0.000 1.098 260 F CA -0.098 57.945 58.000 0.072 0.000 1.172 260 F CB 0.834 39.767 39.000 -0.112 0.000 1.072 260 F HN 0.082 nan 8.300 nan 0.000 0.555 261 G N 1.494 110.282 108.800 -0.019 0.000 2.258 261 G HA2 -0.316 3.641 3.960 -0.005 0.000 0.274 261 G HA3 -0.316 3.641 3.960 -0.005 0.000 0.274 261 G C 0.545 175.334 174.900 -0.185 0.000 1.021 261 G CA 0.445 45.434 45.100 -0.184 0.000 0.798 261 G HN 0.406 nan 8.290 nan 0.000 0.507 262 L N -0.228 120.866 121.223 -0.215 0.000 2.912 262 L HA 0.282 4.619 4.340 -0.005 0.000 0.240 262 L C 2.121 178.966 176.870 -0.042 0.000 1.262 262 L CA -0.794 54.011 54.840 -0.059 0.000 1.058 262 L CB -0.407 41.635 42.059 -0.027 0.000 1.383 262 L HN 0.325 nan 8.230 nan 0.000 0.512 263 Y N 0.770 121.106 120.300 0.061 0.000 2.038 263 Y HA -0.412 4.135 4.550 -0.005 0.000 0.266 263 Y C 2.508 178.420 175.900 0.020 0.000 1.220 263 Y CA 2.010 60.130 58.100 0.033 0.000 1.107 263 Y CB -0.737 37.737 38.460 0.023 0.000 0.932 263 Y HN 0.562 nan 8.280 nan 0.000 0.500 264 N N -0.252 118.572 118.700 0.207 0.000 2.461 264 N HA -0.098 4.639 4.740 -0.005 0.000 0.188 264 N C 0.808 176.355 175.510 0.062 0.000 1.134 264 N CA 0.946 54.061 53.050 0.108 0.000 0.878 264 N CB -0.314 38.223 38.487 0.083 0.000 0.972 264 N HN 0.422 nan 8.380 nan 0.000 0.456 265 E N 0.667 120.902 120.200 0.059 0.000 2.447 265 E HA 0.052 4.399 4.350 -0.005 0.000 0.195 265 E C -0.253 176.342 176.600 -0.008 0.000 1.028 265 E CA -0.009 56.412 56.400 0.035 0.000 0.876 265 E CB 0.121 29.856 29.700 0.058 0.000 0.885 265 E HN 0.205 nan 8.360 nan 0.000 0.500 266 R N -0.102 120.396 120.500 -0.004 0.000 2.873 266 R HA -0.114 4.223 4.340 -0.005 0.000 0.281 266 R C -0.808 175.461 176.300 -0.052 0.000 0.933 266 R CA 0.184 56.267 56.100 -0.028 0.000 0.712 266 R CB -3.040 27.226 30.300 -0.057 0.000 1.780 266 R HN -0.081 nan 8.270 nan 0.000 0.488 267 V N 0.806 120.708 119.914 -0.019 0.000 2.409 267 V HA 0.908 5.025 4.120 -0.005 0.000 0.291 267 V C 1.066 177.246 176.094 0.144 0.000 1.020 267 V CA 0.101 62.412 62.300 0.018 0.000 0.848 267 V CB 2.144 33.969 31.823 0.004 0.000 0.990 267 V HN 0.803 nan 8.190 nan 0.000 0.430 268 G N 2.822 111.730 108.800 0.180 0.000 2.663 268 G HA2 0.909 4.866 3.960 -0.005 0.000 0.299 268 G HA3 0.909 4.866 3.960 -0.005 0.000 0.299 268 G C -1.502 173.562 174.900 0.273 0.000 1.372 268 G CA -0.106 45.088 45.100 0.157 0.000 0.781 268 G HN 1.166 nan 8.290 nan 0.000 0.491 269 A N -1.625 121.289 122.820 0.157 0.000 2.574 269 A HA 0.636 4.953 4.320 -0.005 0.000 0.297 269 A C -1.266 176.392 177.584 0.123 0.000 1.062 269 A CA -0.343 51.818 52.037 0.208 0.000 0.686 269 A CB 1.451 20.576 19.000 0.207 0.000 1.285 269 A HN 1.733 nan 8.150 nan 0.000 0.403 270 C N 1.958 121.352 119.300 0.157 0.000 2.293 270 C HA 0.774 5.231 4.460 -0.005 0.000 0.323 270 C C 0.089 175.163 174.990 0.140 0.000 1.240 270 C CA 0.069 59.172 59.018 0.142 0.000 1.497 270 C CB -0.511 27.319 27.740 0.150 0.000 2.171 270 C HN 0.790 nan 8.230 nan 0.000 0.465 271 T N 6.404 121.027 114.554 0.115 0.000 2.771 271 T HA 0.505 4.852 4.350 -0.005 0.000 0.281 271 T C -0.664 174.108 174.700 0.120 0.000 0.982 271 T CA -0.237 61.927 62.100 0.108 0.000 0.978 271 T CB 1.225 70.162 68.868 0.116 0.000 0.930 271 T HN 0.598 nan 8.240 nan 0.000 0.447 272 L N 5.086 126.351 121.223 0.070 0.000 2.313 272 L HA 0.821 5.158 4.340 -0.005 0.000 0.283 272 L C -0.697 176.200 176.870 0.046 0.000 1.013 272 L CA -0.698 54.178 54.840 0.060 0.000 0.816 272 L CB 1.439 43.510 42.059 0.020 0.000 1.236 272 L HN 0.492 nan 8.230 nan 0.000 0.419 273 V N 4.630 124.593 119.914 0.081 0.000 2.656 273 V HA 1.020 5.137 4.120 -0.005 0.000 0.307 273 V C -0.715 175.423 176.094 0.073 0.000 1.051 273 V CA 0.366 62.689 62.300 0.039 0.000 0.893 273 V CB 1.468 33.277 31.823 -0.023 0.000 0.999 273 V HN 1.124 nan 8.190 nan 0.000 0.426 274 A N 4.407 127.257 122.820 0.049 0.000 2.486 274 A HA 0.937 5.254 4.320 -0.005 0.000 0.289 274 A C 1.087 178.696 177.584 0.043 0.000 1.176 274 A CA -0.229 51.851 52.037 0.072 0.000 0.757 274 A CB 1.395 20.449 19.000 0.091 0.000 1.337 274 A HN 2.121 nan 8.150 nan 0.000 0.423 275 A N -0.235 122.615 122.820 0.050 0.000 2.076 275 A HA 0.190 4.507 4.320 -0.005 0.000 0.220 275 A C 0.700 178.292 177.584 0.013 0.000 1.160 275 A CA 2.147 54.202 52.037 0.030 0.000 0.653 275 A CB -0.623 18.396 19.000 0.033 0.000 0.801 275 A HN 1.084 nan 8.150 nan 0.000 0.455 276 D N -4.278 116.133 120.400 0.017 0.000 2.725 276 D HA 0.154 4.791 4.640 -0.005 0.000 0.292 276 D C 0.397 176.703 176.300 0.011 0.000 1.288 276 D CA 0.225 54.229 54.000 0.007 0.000 0.784 276 D CB 0.208 41.013 40.800 0.008 0.000 1.308 276 D HN -0.077 nan 8.370 nan 0.000 0.429 277 S N 0.087 115.789 115.700 0.003 0.000 2.359 277 S HA -0.227 4.240 4.470 -0.005 0.000 0.222 277 S C 1.506 176.120 174.600 0.023 0.000 1.038 277 S CA 1.625 59.828 58.200 0.005 0.000 1.051 277 S CB -0.391 62.809 63.200 0.001 0.000 0.944 277 S HN 0.645 nan 8.310 nan 0.000 0.433 278 E N 0.961 121.177 120.200 0.027 0.000 2.085 278 E HA -0.167 4.180 4.350 -0.005 0.000 0.194 278 E C 2.008 178.639 176.600 0.052 0.000 0.994 278 E CA 1.692 58.114 56.400 0.037 0.000 0.801 278 E CB -0.386 29.333 29.700 0.031 0.000 0.743 278 E HN 0.564 nan 8.360 nan 0.000 0.453 279 T N 0.549 115.135 114.554 0.052 0.000 2.812 279 T HA -0.086 4.261 4.350 -0.005 0.000 0.264 279 T C 1.957 176.712 174.700 0.092 0.000 1.042 279 T CA 1.045 63.188 62.100 0.072 0.000 1.140 279 T CB -0.370 68.539 68.868 0.068 0.000 0.870 279 T HN 0.050 nan 8.240 nan 0.000 0.445 280 V N 2.029 121.986 119.914 0.072 0.000 2.407 280 V HA -0.192 3.925 4.120 -0.005 0.000 0.248 280 V C 2.034 178.199 176.094 0.118 0.000 1.055 280 V CA 1.974 64.322 62.300 0.079 0.000 1.049 280 V CB -0.592 31.243 31.823 0.020 0.000 0.662 280 V HN 0.349 nan 8.190 nan 0.000 0.455 281 D N -0.139 120.319 120.400 0.097 0.000 2.103 281 D HA -0.213 4.424 4.640 -0.005 0.000 0.190 281 D C 2.338 178.733 176.300 0.158 0.000 0.997 281 D CA 1.806 55.884 54.000 0.129 0.000 0.833 281 D CB -0.346 40.507 40.800 0.089 0.000 0.961 281 D HN 0.365 nan 8.370 nan 0.000 0.447 282 R N 0.286 120.860 120.500 0.124 0.000 2.096 282 R HA -0.123 4.214 4.340 -0.005 0.000 0.240 282 R C 2.253 178.652 176.300 0.165 0.000 1.139 282 R CA 1.589 57.762 56.100 0.122 0.000 0.952 282 R CB -0.317 30.044 30.300 0.102 0.000 0.854 282 R HN 0.157 nan 8.270 nan 0.000 0.436 283 A N -0.019 122.924 122.820 0.204 0.000 1.902 283 A HA -0.201 4.116 4.320 -0.005 0.000 0.217 283 A C 1.974 179.712 177.584 0.257 0.000 1.181 283 A CA 1.230 53.446 52.037 0.298 0.000 0.623 283 A CB -0.697 18.504 19.000 0.335 0.000 0.818 283 A HN 0.420 nan 8.150 nan 0.000 0.443 284 F N 1.827 121.792 119.950 0.026 0.000 2.171 284 F HA -0.169 4.355 4.527 -0.005 0.000 0.300 284 F C 2.770 178.569 175.800 -0.002 0.000 1.090 284 F CA 1.598 59.572 58.000 -0.043 0.000 1.293 284 F CB -0.399 38.585 39.000 -0.026 0.000 1.013 284 F HN 0.334 nan 8.300 nan 0.000 0.486 285 S N -0.589 115.121 115.700 0.016 0.000 2.419 285 S HA -0.212 4.255 4.470 -0.005 0.000 0.233 285 S C 1.831 176.395 174.600 -0.061 0.000 1.016 285 S CA 1.113 59.277 58.200 -0.059 0.000 0.974 285 S CB -0.526 62.688 63.200 0.024 0.000 0.786 285 S HN 0.514 nan 8.310 nan 0.000 0.492 286 Q N 0.204 120.035 119.800 0.051 0.000 2.245 286 Q HA 0.152 4.489 4.340 -0.005 0.000 0.201 286 Q C 2.059 178.138 176.000 0.131 0.000 0.955 286 Q CA 0.988 56.872 55.803 0.135 0.000 0.870 286 Q CB -0.339 28.559 28.738 0.266 0.000 0.945 286 Q HN 0.743 nan 8.270 nan 0.000 0.461 287 M N 0.640 120.214 119.600 -0.043 0.000 2.123 287 M HA -0.135 4.342 4.480 -0.005 0.000 0.263 287 M C 1.793 177.929 176.300 -0.273 0.000 1.069 287 M CA 1.443 56.614 55.300 -0.214 0.000 1.133 287 M CB 0.119 32.429 32.600 -0.483 0.000 1.356 287 M HN -0.065 nan 8.290 nan 0.000 0.415 288 K N 0.291 120.426 120.400 -0.442 0.000 2.103 288 K HA -0.135 4.182 4.320 -0.005 0.000 0.207 288 K C 1.972 178.447 176.600 -0.207 0.000 1.048 288 K CA 1.486 57.553 56.287 -0.367 0.000 0.930 288 K CB -0.371 31.895 32.500 -0.391 0.000 0.716 288 K HN 0.465 nan 8.250 nan 0.000 0.444 289 A N 1.523 124.259 122.820 -0.139 0.000 1.972 289 A HA -0.099 4.218 4.320 -0.005 0.000 0.219 289 A C 2.340 179.877 177.584 -0.078 0.000 1.169 289 A CA 1.772 53.757 52.037 -0.086 0.000 0.635 289 A CB -0.500 18.476 19.000 -0.039 0.000 0.810 289 A HN 0.338 nan 8.150 nan 0.000 0.446 290 A N -0.451 122.338 122.820 -0.052 0.000 2.015 290 A HA 0.041 4.358 4.320 -0.005 0.000 0.219 290 A C 2.035 179.543 177.584 -0.126 0.000 1.163 290 A CA 1.253 53.268 52.037 -0.037 0.000 0.646 290 A CB -0.482 18.549 19.000 0.052 0.000 0.806 290 A HN 0.501 nan 8.150 nan 0.000 0.448 291 I N -0.852 119.595 120.570 -0.204 0.000 2.233 291 I HA -0.208 3.959 4.170 -0.005 0.000 0.243 291 I C 2.630 178.491 176.117 -0.426 0.000 1.093 291 I CA 1.465 62.526 61.300 -0.399 0.000 1.380 291 I CB -0.275 37.517 38.000 -0.347 0.000 1.067 291 I HN 0.398 nan 8.210 nan 0.000 0.413 292 R N 1.688 122.030 120.500 -0.264 0.000 2.139 292 R HA -0.197 4.140 4.340 -0.005 0.000 0.243 292 R C 1.928 178.127 176.300 -0.168 0.000 1.145 292 R CA 1.830 57.809 56.100 -0.201 0.000 0.976 292 R CB -0.247 29.967 30.300 -0.143 0.000 0.866 292 R HN 0.365 nan 8.270 nan 0.000 0.449 293 A N -0.418 122.315 122.820 -0.146 0.000 2.251 293 A HA 0.020 4.337 4.320 -0.005 0.000 0.209 293 A C 1.265 178.789 177.584 -0.100 0.000 1.187 293 A CA 0.442 52.420 52.037 -0.098 0.000 0.823 293 A CB -0.429 18.533 19.000 -0.064 0.000 0.846 293 A HN 0.639 nan 8.150 nan 0.000 0.486 294 N N -1.543 117.050 118.700 -0.179 0.000 2.784 294 N HA 0.094 4.831 4.740 -0.005 0.000 0.227 294 N C 1.183 176.629 175.510 -0.106 0.000 1.109 294 N CA 0.569 53.535 53.050 -0.141 0.000 1.184 294 N CB 0.104 38.502 38.487 -0.148 0.000 1.554 294 N HN 0.342 nan 8.380 nan 0.000 0.589 295 Y N -0.886 119.409 120.300 -0.007 0.000 2.467 295 Y HA 0.560 5.108 4.550 -0.005 0.000 0.250 295 Y C 1.225 177.119 175.900 -0.011 0.000 1.155 295 Y CA 0.168 58.265 58.100 -0.004 0.000 1.249 295 Y CB 0.039 38.500 38.460 0.003 0.000 1.146 295 Y HN 0.257 nan 8.280 nan 0.000 0.524 296 S N 0.403 115.930 115.700 -0.288 0.000 1.402 296 S HA -0.253 4.214 4.470 -0.005 0.000 0.247 296 S C 0.377 174.929 174.600 -0.080 0.000 0.661 296 S CA 1.582 59.688 58.200 -0.156 0.000 1.198 296 S CB -1.903 61.246 63.200 -0.085 0.000 1.282 296 S HN 1.360 nan 8.310 nan 0.000 0.501 297 S N 2.030 117.817 115.700 0.145 0.000 2.570 297 S HA 0.798 5.265 4.470 -0.005 0.000 0.270 297 S C -3.430 171.371 174.600 0.336 0.000 1.149 297 S CA -0.710 57.611 58.200 0.203 0.000 0.837 297 S CB 2.465 65.732 63.200 0.112 0.000 1.124 297 S HN 0.567 nan 8.310 nan 0.000 0.465 298 P HA 0.531 nan 4.420 nan 0.000 0.281 298 P C -2.924 174.362 177.300 -0.023 0.000 1.264 298 P CA -1.908 61.214 63.100 0.037 0.000 0.824 298 P CB -0.485 31.203 31.700 -0.020 0.000 1.092 299 P HA 0.136 nan 4.420 nan 0.000 0.276 299 P C 0.429 177.672 177.300 -0.096 0.000 1.243 299 P CA 0.002 63.060 63.100 -0.071 0.000 0.768 299 P CB 0.487 32.139 31.700 -0.081 0.000 0.856 300 A N 3.419 126.204 122.820 -0.060 0.000 1.872 300 A HA -0.217 4.100 4.320 -0.005 0.000 0.214 300 A C 2.068 179.597 177.584 -0.092 0.000 1.187 300 A CA 1.685 53.672 52.037 -0.083 0.000 0.614 300 A CB -1.669 17.302 19.000 -0.047 0.000 0.826 300 A HN 0.640 nan 8.150 nan 0.000 0.442 301 H N -0.312 118.696 119.070 -0.103 0.000 2.385 301 H HA -0.202 4.351 4.556 -0.005 0.000 0.291 301 H C 2.242 177.501 175.328 -0.115 0.000 1.073 301 H CA 2.831 58.825 56.048 -0.090 0.000 1.142 301 H CB -0.801 28.923 29.762 -0.064 0.000 1.377 301 H HN 0.346 nan 8.280 nan 0.000 0.567 302 G N -0.623 108.085 108.800 -0.154 0.000 2.469 302 G HA2 -0.280 3.677 3.960 -0.005 0.000 0.219 302 G HA3 -0.280 3.677 3.960 -0.005 0.000 0.219 302 G C 1.863 176.574 174.900 -0.314 0.000 1.150 302 G CA 1.411 46.381 45.100 -0.217 0.000 0.763 302 G HN 0.685 nan 8.290 nan 0.000 0.561 303 A N 0.683 123.297 122.820 -0.342 0.000 1.969 303 A HA 0.095 4.412 4.320 -0.005 0.000 0.218 303 A C 2.663 180.047 177.584 -0.333 0.000 1.169 303 A CA 2.051 53.807 52.037 -0.468 0.000 0.635 303 A CB -0.376 18.112 19.000 -0.853 0.000 0.810 303 A HN 0.344 nan 8.150 nan 0.000 0.445 304 S N -0.186 115.342 115.700 -0.286 0.000 2.402 304 S HA -0.097 4.370 4.470 -0.005 0.000 0.229 304 S C 1.793 176.254 174.600 -0.231 0.000 1.021 304 S CA 1.160 59.236 58.200 -0.207 0.000 0.974 304 S CB -0.480 62.629 63.200 -0.153 0.000 0.800 304 S HN 0.317 nan 8.310 nan 0.000 0.484 305 V N 1.893 121.615 119.914 -0.320 0.000 2.233 305 V HA -0.184 3.933 4.120 -0.005 0.000 0.247 305 V C 2.429 178.321 176.094 -0.336 0.000 1.050 305 V CA 1.720 63.836 62.300 -0.307 0.000 1.010 305 V CB -0.816 30.811 31.823 -0.327 0.000 0.637 305 V HN 0.369 nan 8.190 nan 0.000 0.444 306 V N 0.289 119.902 119.914 -0.502 0.000 2.282 306 V HA -0.311 3.806 4.120 -0.005 0.000 0.249 306 V C 2.653 178.450 176.094 -0.496 0.000 1.057 306 V CA 2.263 64.085 62.300 -0.796 0.000 1.032 306 V CB -1.211 29.943 31.823 -1.116 0.000 0.645 306 V HN 0.589 nan 8.190 nan 0.000 0.447 307 A N -0.722 121.938 122.820 -0.268 0.000 1.969 307 A HA -0.178 4.139 4.320 -0.005 0.000 0.218 307 A C 2.372 179.843 177.584 -0.189 0.000 1.169 307 A CA 2.186 54.113 52.037 -0.182 0.000 0.635 307 A CB -0.807 18.160 19.000 -0.055 0.000 0.810 307 A HN 0.509 nan 8.150 nan 0.000 0.445 308 T N 0.382 114.815 114.554 -0.202 0.000 2.708 308 T HA -0.096 4.251 4.350 -0.005 0.000 0.266 308 T C 1.796 176.370 174.700 -0.209 0.000 1.037 308 T CA 1.567 63.532 62.100 -0.226 0.000 1.146 308 T CB -0.372 68.351 68.868 -0.242 0.000 0.865 308 T HN 0.430 nan 8.240 nan 0.000 0.435 309 I N 0.716 121.173 120.570 -0.188 0.000 2.179 309 I HA -0.121 4.046 4.170 -0.005 0.000 0.242 309 I C 2.221 178.267 176.117 -0.118 0.000 1.088 309 I CA 1.226 62.450 61.300 -0.127 0.000 1.357 309 I CB -0.361 37.591 38.000 -0.081 0.000 1.051 309 I HN 0.186 nan 8.210 nan 0.000 0.409 310 L N -0.218 120.897 121.223 -0.180 0.000 2.191 310 L HA -0.163 4.174 4.340 -0.005 0.000 0.212 310 L C 2.363 179.177 176.870 -0.093 0.000 1.103 310 L CA 1.008 55.763 54.840 -0.141 0.000 0.769 310 L CB -0.490 41.443 42.059 -0.210 0.000 0.908 310 L HN 0.178 nan 8.230 nan 0.000 0.438 311 S N -0.977 114.655 115.700 -0.112 0.000 2.527 311 S HA -0.009 4.458 4.470 -0.005 0.000 0.222 311 S C 0.808 175.358 174.600 -0.082 0.000 0.985 311 S CA 0.093 58.238 58.200 -0.092 0.000 0.921 311 S CB -0.255 62.880 63.200 -0.109 0.000 0.772 311 S HN 0.393 nan 8.310 nan 0.000 0.529 312 N N 1.328 119.976 118.700 -0.086 0.000 2.417 312 N HA 0.103 4.840 4.740 -0.005 0.000 0.274 312 N C -0.445 175.043 175.510 -0.037 0.000 0.987 312 N CA -0.195 52.809 53.050 -0.076 0.000 0.912 312 N CB 1.335 39.751 38.487 -0.118 0.000 1.177 312 N HN -0.133 nan 8.380 nan 0.000 0.490 313 D N 3.155 123.540 120.400 -0.025 0.000 2.116 313 D HA -0.169 4.468 4.640 -0.005 0.000 0.193 313 D C 1.559 177.859 176.300 -0.000 0.000 0.998 313 D CA 1.442 55.437 54.000 -0.008 0.000 0.836 313 D CB 0.003 40.798 40.800 -0.009 0.000 0.951 313 D HN 0.723 nan 8.370 nan 0.000 0.449 314 A N 0.967 123.782 122.820 -0.008 0.000 1.858 314 A HA -0.129 4.188 4.320 -0.005 0.000 0.216 314 A C 2.481 180.070 177.584 0.008 0.000 1.190 314 A CA 0.926 52.962 52.037 -0.003 0.000 0.617 314 A CB -0.904 18.092 19.000 -0.007 0.000 0.827 314 A HN 0.180 nan 8.150 nan 0.000 0.443 315 L N -1.121 120.104 121.223 0.003 0.000 2.042 315 L HA -0.205 4.132 4.340 -0.005 0.000 0.210 315 L C 2.853 179.772 176.870 0.081 0.000 1.076 315 L CA 1.796 56.649 54.840 0.022 0.000 0.749 315 L CB -0.412 41.636 42.059 -0.019 0.000 0.893 315 L HN 0.472 nan 8.230 nan 0.000 0.432 316 R N -0.024 120.525 120.500 0.080 0.000 2.091 316 R HA -0.207 4.130 4.340 -0.005 0.000 0.238 316 R C 2.296 178.690 176.300 0.157 0.000 1.136 316 R CA 1.509 57.714 56.100 0.175 0.000 0.959 316 R CB -0.238 30.139 30.300 0.128 0.000 0.856 316 R HN 0.373 nan 8.270 nan 0.000 0.437 317 A N 1.020 123.875 122.820 0.059 0.000 1.902 317 A HA -0.146 4.171 4.320 -0.005 0.000 0.217 317 A C 2.143 179.710 177.584 -0.029 0.000 1.181 317 A CA 1.463 53.500 52.037 -0.000 0.000 0.623 317 A CB -0.489 18.505 19.000 -0.010 0.000 0.818 317 A HN 0.360 nan 8.150 nan 0.000 0.443 318 I N -2.335 118.238 120.570 0.004 0.000 2.226 318 I HA -0.255 3.912 4.170 -0.005 0.000 0.245 318 I C 2.433 178.527 176.117 -0.039 0.000 1.100 318 I CA 1.604 62.895 61.300 -0.014 0.000 1.374 318 I CB -0.396 37.615 38.000 0.019 0.000 1.057 318 I HN 0.750 nan 8.210 nan 0.000 0.413 319 W N 2.526 123.740 121.300 -0.145 0.000 2.355 319 W HA -0.195 4.465 4.660 0.000 0.000 0.309 319 W C 2.334 178.693 176.519 -0.267 0.000 1.206 319 W CA 1.525 58.729 57.345 -0.235 0.000 1.284 319 W CB -0.321 28.957 29.460 -0.302 0.000 1.145 319 W HN 0.040 nan 8.180 nan 0.000 0.502 320 E N -0.115 119.683 120.200 -0.670 0.000 2.118 320 E HA -0.329 4.018 4.350 -0.005 0.000 0.195 320 E C 1.982 178.215 176.600 -0.612 0.000 0.992 320 E CA 1.627 57.494 56.400 -0.889 0.000 0.804 320 E CB -0.385 29.019 29.700 -0.494 0.000 0.741 320 E HN 0.296 nan 8.360 nan 0.000 0.458 321 Q N 1.430 121.002 119.800 -0.381 0.000 2.050 321 Q HA -0.183 4.154 4.340 -0.005 0.000 0.202 321 Q C 1.650 177.467 176.000 -0.305 0.000 0.980 321 Q CA 1.710 57.347 55.803 -0.277 0.000 0.840 321 Q CB -0.022 28.616 28.738 -0.166 0.000 0.898 321 Q HN 0.321 nan 8.270 nan 0.000 0.424 322 E N -0.239 119.766 120.200 -0.325 0.000 2.160 322 E HA -0.197 4.150 4.350 -0.005 0.000 0.195 322 E C 1.893 178.245 176.600 -0.414 0.000 0.991 322 E CA 1.051 57.277 56.400 -0.289 0.000 0.810 322 E CB -0.266 29.317 29.700 -0.196 0.000 0.742 322 E HN 0.270 nan 8.360 nan 0.000 0.466 323 L N 1.358 122.198 121.223 -0.638 0.000 2.027 323 L HA -0.142 4.195 4.340 -0.005 0.000 0.206 323 L C 2.685 179.207 176.870 -0.579 0.000 1.074 323 L CA 2.398 56.798 54.840 -0.734 0.000 0.745 323 L CB -1.012 40.427 42.059 -1.033 0.000 0.898 323 L HN 0.152 nan 8.230 nan 0.000 0.433 324 T N -2.101 112.167 114.554 -0.477 0.000 2.759 324 T HA -0.197 4.150 4.350 -0.005 0.000 0.269 324 T C 1.635 176.190 174.700 -0.241 0.000 1.042 324 T CA 1.779 63.683 62.100 -0.326 0.000 1.140 324 T CB -0.428 68.286 68.868 -0.257 0.000 0.864 324 T HN 0.403 nan 8.240 nan 0.000 0.455 325 D N 0.711 120.972 120.400 -0.231 0.000 2.097 325 D HA -0.011 4.626 4.640 -0.005 0.000 0.195 325 D C 2.240 178.457 176.300 -0.138 0.000 0.989 325 D CA 1.190 55.103 54.000 -0.145 0.000 0.827 325 D CB -0.425 40.308 40.800 -0.111 0.000 0.966 325 D HN 0.455 nan 8.370 nan 0.000 0.456 326 M N 0.112 119.543 119.600 -0.282 0.000 2.065 326 M HA -0.191 4.286 4.480 -0.005 0.000 0.259 326 M C 2.374 178.578 176.300 -0.161 0.000 1.069 326 M CA 1.356 56.404 55.300 -0.420 0.000 1.110 326 M CB -0.247 31.893 32.600 -0.765 0.000 1.328 326 M HN -0.053 nan 8.290 nan 0.000 0.405 327 R N 0.467 120.842 120.500 -0.209 0.000 2.083 327 R HA -0.207 4.130 4.340 -0.005 0.000 0.237 327 R C 2.048 178.346 176.300 -0.004 0.000 1.137 327 R CA 1.971 58.027 56.100 -0.074 0.000 0.951 327 R CB -0.179 30.021 30.300 -0.167 0.000 0.851 327 R HN 0.504 nan 8.270 nan 0.000 0.434 328 Q N -0.280 119.499 119.800 -0.035 0.000 2.084 328 Q HA -0.181 4.156 4.340 -0.005 0.000 0.202 328 Q C 2.271 178.295 176.000 0.040 0.000 0.978 328 Q CA 1.516 57.318 55.803 -0.002 0.000 0.844 328 Q CB -0.247 28.476 28.738 -0.024 0.000 0.898 328 Q HN 0.320 nan 8.270 nan 0.000 0.426 329 R N 0.868 121.411 120.500 0.071 0.000 2.105 329 R HA -0.164 4.173 4.340 -0.005 0.000 0.239 329 R C 2.035 178.410 176.300 0.125 0.000 1.135 329 R CA 1.299 57.469 56.100 0.116 0.000 0.967 329 R CB -0.173 30.244 30.300 0.196 0.000 0.861 329 R HN 0.278 nan 8.270 nan 0.000 0.442 330 I N 0.499 121.161 120.570 0.153 0.000 2.353 330 I HA -0.243 3.924 4.170 -0.005 0.000 0.248 330 I C 2.276 178.443 176.117 0.084 0.000 1.119 330 I CA 1.141 62.520 61.300 0.131 0.000 1.417 330 I CB -0.305 37.790 38.000 0.158 0.000 1.078 330 I HN 0.227 nan 8.210 nan 0.000 0.421 331 Q N 0.661 120.505 119.800 0.073 0.000 2.170 331 Q HA -0.242 4.095 4.340 -0.005 0.000 0.203 331 Q C 2.272 178.304 176.000 0.053 0.000 0.976 331 Q CA 1.514 57.352 55.803 0.059 0.000 0.858 331 Q CB -0.320 28.445 28.738 0.046 0.000 0.907 331 Q HN 0.512 nan 8.270 nan 0.000 0.433 332 R N 0.249 120.779 120.500 0.050 0.000 2.073 332 R HA -0.062 4.275 4.340 -0.005 0.000 0.229 332 R C 2.061 178.388 176.300 0.046 0.000 1.120 332 R CA 1.081 57.207 56.100 0.042 0.000 0.967 332 R CB -0.034 30.288 30.300 0.037 0.000 0.862 332 R HN 0.109 nan 8.270 nan 0.000 0.436 333 M N 1.540 121.169 119.600 0.049 0.000 2.202 333 M HA -0.152 4.326 4.480 -0.005 0.000 0.262 333 M C 2.368 178.713 176.300 0.074 0.000 1.063 333 M CA 1.803 57.129 55.300 0.042 0.000 1.097 333 M CB -0.873 31.735 32.600 0.015 0.000 1.382 333 M HN 0.342 nan 8.290 nan 0.000 0.413 334 R N 0.194 120.742 120.500 0.080 0.000 2.075 334 R HA -0.125 4.212 4.340 -0.005 0.000 0.232 334 R C 1.906 178.268 176.300 0.103 0.000 1.126 334 R CA 1.206 57.376 56.100 0.117 0.000 0.963 334 R CB -0.440 29.924 30.300 0.108 0.000 0.858 334 R HN 0.362 nan 8.270 nan 0.000 0.435 335 Q N 0.810 120.647 119.800 0.062 0.000 2.084 335 Q HA -0.149 4.188 4.340 -0.005 0.000 0.202 335 Q C 2.232 178.249 176.000 0.029 0.000 0.978 335 Q CA 1.308 57.132 55.803 0.035 0.000 0.844 335 Q CB -0.272 28.483 28.738 0.027 0.000 0.898 335 Q HN 0.347 nan 8.270 nan 0.000 0.426 336 L N 0.316 121.568 121.223 0.048 0.000 2.141 336 L HA -0.110 4.227 4.340 -0.005 0.000 0.209 336 L C 2.066 178.978 176.870 0.070 0.000 1.094 336 L CA 1.305 56.171 54.840 0.044 0.000 0.763 336 L CB -0.570 41.513 42.059 0.040 0.000 0.908 336 L HN 0.063 nan 8.230 nan 0.000 0.437 337 F N -0.367 119.543 119.950 -0.066 0.000 2.113 337 F HA -0.130 4.393 4.527 -0.006 0.000 0.297 337 F C 2.418 178.144 175.800 -0.125 0.000 1.103 337 F CA 1.900 59.839 58.000 -0.102 0.000 1.248 337 F CB -0.927 38.008 39.000 -0.108 0.000 0.999 337 F HN 0.022 nan 8.300 nan 0.000 0.475 338 V N 0.246 120.004 119.914 -0.259 0.000 2.358 338 V HA -0.247 3.870 4.120 -0.005 0.000 0.246 338 V C 1.929 177.889 176.094 -0.222 0.000 1.047 338 V CA 2.557 64.637 62.300 -0.368 0.000 1.035 338 V CB -1.067 30.611 31.823 -0.241 0.000 0.658 338 V HN 0.489 nan 8.190 nan 0.000 0.452 339 N N 0.375 119.005 118.700 -0.117 0.000 2.069 339 N HA -0.166 4.571 4.740 -0.005 0.000 0.191 339 N C 1.804 177.265 175.510 -0.081 0.000 1.031 339 N CA 2.125 55.131 53.050 -0.074 0.000 0.852 339 N CB -0.335 38.130 38.487 -0.036 0.000 1.018 339 N HN 0.588 nan 8.380 nan 0.000 0.423 340 T N 0.828 115.331 114.554 -0.085 0.000 2.951 340 T HA -0.022 4.325 4.350 -0.005 0.000 0.268 340 T C 1.741 176.370 174.700 -0.118 0.000 1.073 340 T CA 0.390 62.446 62.100 -0.073 0.000 1.134 340 T CB -0.079 68.769 68.868 -0.033 0.000 0.884 340 T HN 0.039 nan 8.240 nan 0.000 0.479 341 L N 1.220 122.309 121.223 -0.224 0.000 2.027 341 L HA -0.004 4.333 4.340 -0.005 0.000 0.206 341 L C 2.660 179.437 176.870 -0.156 0.000 1.074 341 L CA 1.599 56.265 54.840 -0.290 0.000 0.745 341 L CB -0.972 40.728 42.059 -0.598 0.000 0.898 341 L HN 0.156 nan 8.230 nan 0.000 0.433 342 Q N -0.068 119.657 119.800 -0.125 0.000 1.975 342 Q HA -0.270 4.067 4.340 -0.005 0.000 0.205 342 Q C 2.053 178.028 176.000 -0.042 0.000 0.990 342 Q CA 2.187 57.956 55.803 -0.056 0.000 0.845 342 Q CB -0.300 28.409 28.738 -0.049 0.000 0.913 342 Q HN 0.711 nan 8.270 nan 0.000 0.420 343 E N 0.022 120.195 120.200 -0.046 0.000 2.401 343 E HA -0.158 4.189 4.350 -0.005 0.000 0.199 343 E C 0.970 177.551 176.600 -0.032 0.000 1.023 343 E CA 0.825 57.206 56.400 -0.032 0.000 0.859 343 E CB 0.068 29.751 29.700 -0.028 0.000 0.780 343 E HN 0.156 nan 8.360 nan 0.000 0.523 344 K N -0.046 120.326 120.400 -0.046 0.000 2.374 344 K HA 0.103 4.420 4.320 -0.005 0.000 0.196 344 K C 0.471 177.052 176.600 -0.033 0.000 1.023 344 K CA 0.513 56.774 56.287 -0.042 0.000 1.103 344 K CB 0.846 33.312 32.500 -0.057 0.000 0.848 344 K HN 0.279 nan 8.250 nan 0.000 0.528 345 G N 1.993 110.778 108.800 -0.024 0.000 2.303 345 G HA2 -0.239 3.718 3.960 -0.005 0.000 0.260 345 G HA3 -0.239 3.718 3.960 -0.005 0.000 0.260 345 G C 0.044 174.948 174.900 0.006 0.000 1.106 345 G CA 0.096 45.192 45.100 -0.006 0.000 0.900 345 G HN 0.398 nan 8.290 nan 0.000 0.495 346 A N -0.184 122.645 122.820 0.015 0.000 2.351 346 A HA 0.682 4.999 4.320 -0.005 0.000 0.257 346 A C 1.369 179.009 177.584 0.092 0.000 1.087 346 A CA 0.386 52.464 52.037 0.068 0.000 0.798 346 A CB 0.401 19.467 19.000 0.110 0.000 1.033 346 A HN 0.349 nan 8.150 nan 0.000 0.488 347 N N 0.417 119.184 118.700 0.111 0.000 2.148 347 N HA -0.050 4.687 4.740 -0.005 0.000 0.186 347 N C 0.697 176.242 175.510 0.058 0.000 1.031 347 N CA 0.982 54.075 53.050 0.072 0.000 0.848 347 N CB -0.222 38.302 38.487 0.063 0.000 1.005 347 N HN 0.734 nan 8.380 nan 0.000 0.427 348 R N 0.691 121.229 120.500 0.064 0.000 2.580 348 R HA 0.258 4.595 4.340 -0.005 0.000 0.267 348 R C -0.425 175.850 176.300 -0.042 0.000 1.125 348 R CA -0.529 55.523 56.100 -0.080 0.000 1.188 348 R CB 0.200 30.293 30.300 -0.346 0.000 1.155 348 R HN 0.024 nan 8.270 nan 0.000 0.586 349 D N -0.403 119.929 120.400 -0.113 0.000 2.274 349 D HA 0.134 4.771 4.640 -0.005 0.000 0.239 349 D C -0.841 175.400 176.300 -0.098 0.000 1.104 349 D CA -0.429 53.558 54.000 -0.022 0.000 0.840 349 D CB 0.502 41.314 40.800 0.020 0.000 1.100 349 D HN 0.420 nan 8.370 nan 0.000 0.477 350 F N 1.737 121.635 119.950 -0.086 0.000 2.668 350 F HA 0.116 4.640 4.527 -0.006 0.000 0.301 350 F C 2.054 177.536 175.800 -0.530 0.000 1.106 350 F CA -0.256 57.539 58.000 -0.341 0.000 1.289 350 F CB 0.349 39.092 39.000 -0.428 0.000 1.006 350 F HN 0.375 nan 8.300 nan 0.000 0.535 351 S N -0.099 115.546 115.700 -0.091 0.000 2.469 351 S HA -0.235 4.232 4.470 -0.005 0.000 0.238 351 S C 1.888 176.448 174.600 -0.067 0.000 0.998 351 S CA 0.850 59.005 58.200 -0.075 0.000 0.957 351 S CB -1.153 62.053 63.200 0.011 0.000 0.764 351 S HN 0.545 nan 8.310 nan 0.000 0.514 352 F N 1.451 121.390 119.950 -0.019 0.000 2.216 352 F HA 0.149 4.673 4.527 -0.004 0.000 0.300 352 F C 1.773 177.614 175.800 0.068 0.000 1.085 352 F CA 0.000 58.000 58.000 0.000 0.000 1.326 352 F CB -0.997 37.910 39.000 -0.154 0.000 1.027 352 F HN 0.105 nan 8.300 nan 0.000 0.497 353 I N 1.254 121.476 120.570 -0.580 0.000 2.399 353 I HA -0.288 3.879 4.170 -0.005 0.000 0.254 353 I C 2.231 178.341 176.117 -0.012 0.000 1.146 353 I CA 1.015 62.161 61.300 -0.255 0.000 1.412 353 I CB -0.408 37.392 38.000 -0.334 0.000 1.076 353 I HN 0.225 nan 8.210 nan 0.000 0.432 354 I N 0.800 121.358 120.570 -0.019 0.000 2.756 354 I HA -0.228 3.939 4.170 -0.005 0.000 0.262 354 I C 2.304 178.470 176.117 0.083 0.000 1.225 354 I CA 1.128 62.452 61.300 0.038 0.000 1.472 354 I CB -0.914 37.101 38.000 0.026 0.000 1.094 354 I HN 0.384 nan 8.210 nan 0.000 0.454 355 K N 1.872 122.343 120.400 0.119 0.000 2.404 355 K HA 0.049 4.366 4.320 -0.005 0.000 0.194 355 K C 0.450 177.153 176.600 0.171 0.000 1.023 355 K CA 0.003 56.378 56.287 0.147 0.000 1.094 355 K CB 0.359 32.958 32.500 0.165 0.000 0.841 355 K HN 0.365 nan 8.250 nan 0.000 0.523 356 Q N 1.458 121.367 119.800 0.181 0.000 2.221 356 Q HA 0.158 4.495 4.340 -0.005 0.000 0.242 356 Q C -0.730 175.360 176.000 0.150 0.000 0.940 356 Q CA -0.904 55.015 55.803 0.193 0.000 0.896 356 Q CB 1.321 30.196 28.738 0.229 0.000 1.226 356 Q HN 0.316 nan 8.270 nan 0.000 0.463 357 N N -0.631 118.157 118.700 0.147 0.000 2.545 357 N HA 0.760 5.497 4.740 -0.005 0.000 0.289 357 N C -0.035 175.511 175.510 0.059 0.000 1.279 357 N CA -0.017 53.102 53.050 0.115 0.000 0.824 357 N CB 1.157 39.722 38.487 0.129 0.000 1.395 357 N HN 0.747 nan 8.380 nan 0.000 0.526 358 G N -0.816 107.999 108.800 0.025 0.000 2.615 358 G HA2 -0.235 3.722 3.960 -0.005 0.000 0.218 358 G HA3 -0.235 3.722 3.960 -0.005 0.000 0.218 358 G C 0.307 175.080 174.900 -0.211 0.000 1.339 358 G CA 0.078 45.092 45.100 -0.144 0.000 0.884 358 G HN 0.601 nan 8.290 nan 0.000 0.559 359 M N -0.186 119.096 119.600 -0.529 0.000 2.419 359 M HA 0.225 4.702 4.480 -0.005 0.000 0.264 359 M C 0.772 176.771 176.300 -0.501 0.000 1.082 359 M CA 1.179 56.131 55.300 -0.580 0.000 1.119 359 M CB -0.163 31.852 32.600 -0.974 0.000 1.398 359 M HN 0.313 nan 8.290 nan 0.000 0.453 360 F N -0.654 119.266 119.950 -0.051 0.000 2.535 360 F HA 0.484 5.009 4.527 -0.004 0.000 0.367 360 F C 0.543 176.377 175.800 0.057 0.000 1.096 360 F CA -1.201 56.802 58.000 0.005 0.000 1.088 360 F CB 0.817 39.835 39.000 0.030 0.000 1.387 360 F HN -0.224 nan 8.300 nan 0.000 0.494 361 S N 0.220 116.133 115.700 0.356 0.000 2.689 361 S HA 0.414 4.881 4.470 -0.005 0.000 0.274 361 S C -1.563 173.265 174.600 0.380 0.000 1.176 361 S CA -0.544 57.844 58.200 0.313 0.000 1.014 361 S CB 0.312 63.656 63.200 0.239 0.000 1.071 361 S HN 0.461 nan 8.310 nan 0.000 0.478 362 F N 5.272 125.351 119.950 0.216 0.000 2.566 362 F HA 0.313 4.836 4.527 -0.006 0.000 0.349 362 F C 1.749 177.762 175.800 0.354 0.000 1.245 362 F CA -0.580 57.534 58.000 0.189 0.000 1.169 362 F CB 0.484 39.513 39.000 0.049 0.000 1.470 362 F HN 0.836 nan 8.300 nan 0.000 0.634 363 S N 2.207 118.055 115.700 0.246 0.000 2.474 363 S HA 0.075 4.542 4.470 -0.005 0.000 0.235 363 S C 1.836 176.678 174.600 0.404 0.000 0.997 363 S CA 0.630 59.061 58.200 0.385 0.000 0.949 363 S CB -0.538 62.846 63.200 0.307 0.000 0.766 363 S HN 1.230 nan 8.310 nan 0.000 0.517 364 G N 0.395 109.265 108.800 0.116 0.000 2.159 364 G HA2 -0.223 3.734 3.960 -0.005 0.000 0.256 364 G HA3 -0.223 3.734 3.960 -0.005 0.000 0.256 364 G C -0.083 174.864 174.900 0.078 0.000 0.977 364 G CA 0.280 45.438 45.100 0.097 0.000 0.652 364 G HN 0.552 nan 8.290 nan 0.000 0.531 365 L N 1.570 122.835 121.223 0.069 0.000 2.418 365 L HA 0.587 4.924 4.340 -0.005 0.000 0.265 365 L C 1.561 178.436 176.870 0.008 0.000 1.143 365 L CA 0.010 54.891 54.840 0.069 0.000 0.809 365 L CB 0.936 43.044 42.059 0.081 0.000 1.124 365 L HN 0.370 nan 8.230 nan 0.000 0.456 366 T N -1.864 112.704 114.554 0.024 0.000 2.824 366 T HA 0.248 4.595 4.350 -0.005 0.000 0.277 366 T C 0.927 175.632 174.700 0.009 0.000 0.975 366 T CA -0.773 61.334 62.100 0.012 0.000 0.966 366 T CB 1.251 70.131 68.868 0.021 0.000 1.054 366 T HN 0.427 nan 8.240 nan 0.000 0.533 367 K N 0.352 120.757 120.400 0.007 0.000 2.032 367 K HA -0.103 4.214 4.320 -0.005 0.000 0.209 367 K C 2.156 178.761 176.600 0.009 0.000 1.048 367 K CA 1.695 57.986 56.287 0.006 0.000 0.927 367 K CB -0.267 32.238 32.500 0.008 0.000 0.712 367 K HN 0.677 nan 8.250 nan 0.000 0.441 368 E N 0.235 120.443 120.200 0.014 0.000 2.274 368 E HA -0.132 4.215 4.350 -0.005 0.000 0.194 368 E C 1.801 178.418 176.600 0.028 0.000 0.996 368 E CA 0.909 57.319 56.400 0.017 0.000 0.840 368 E CB -0.150 29.560 29.700 0.017 0.000 0.772 368 E HN 0.356 nan 8.360 nan 0.000 0.491 369 Q N 0.139 119.960 119.800 0.035 0.000 2.049 369 Q HA -0.050 4.287 4.340 -0.005 0.000 0.198 369 Q C 2.110 178.139 176.000 0.049 0.000 0.971 369 Q CA 1.215 57.049 55.803 0.052 0.000 0.833 369 Q CB 0.048 28.821 28.738 0.058 0.000 0.896 369 Q HN 0.162 nan 8.270 nan 0.000 0.434 370 V N 1.052 120.982 119.914 0.027 0.000 2.407 370 V HA -0.257 3.860 4.120 -0.005 0.000 0.248 370 V C 2.120 178.207 176.094 -0.011 0.000 1.055 370 V CA 1.399 63.705 62.300 0.010 0.000 1.049 370 V CB -0.407 31.415 31.823 -0.001 0.000 0.662 370 V HN 0.385 nan 8.190 nan 0.000 0.455 371 L N -0.380 120.838 121.223 -0.008 0.000 2.056 371 L HA -0.165 4.172 4.340 -0.005 0.000 0.207 371 L C 2.756 179.617 176.870 -0.015 0.000 1.078 371 L CA 1.743 56.567 54.840 -0.026 0.000 0.749 371 L CB -0.211 41.840 42.059 -0.014 0.000 0.901 371 L HN 0.261 nan 8.230 nan 0.000 0.433 372 R N -0.461 120.054 120.500 0.026 0.000 2.066 372 R HA -0.187 4.150 4.340 -0.005 0.000 0.232 372 R C 2.143 178.528 176.300 0.141 0.000 1.131 372 R CA 1.256 57.392 56.100 0.059 0.000 0.955 372 R CB -0.404 29.954 30.300 0.096 0.000 0.851 372 R HN 0.169 nan 8.270 nan 0.000 0.432 373 L N 1.315 122.647 121.223 0.182 0.000 2.189 373 L HA -0.163 4.174 4.340 -0.005 0.000 0.214 373 L C 2.351 179.339 176.870 0.195 0.000 1.097 373 L CA 2.019 57.024 54.840 0.275 0.000 0.764 373 L CB -0.675 41.446 42.059 0.103 0.000 0.900 373 L HN 0.338 nan 8.230 nan 0.000 0.436 374 R N -1.401 119.108 120.500 0.015 0.000 2.105 374 R HA -0.025 4.312 4.340 -0.005 0.000 0.214 374 R C 2.130 178.371 176.300 -0.099 0.000 1.091 374 R CA 0.648 56.667 56.100 -0.135 0.000 1.007 374 R CB -0.402 29.656 30.300 -0.404 0.000 0.912 374 R HN 0.215 nan 8.270 nan 0.000 0.450 375 E N 0.752 120.902 120.200 -0.083 0.000 2.072 375 E HA -0.228 4.119 4.350 -0.005 0.000 0.191 375 E C 1.466 177.999 176.600 -0.111 0.000 0.985 375 E CA 1.555 57.905 56.400 -0.082 0.000 0.801 375 E CB 0.208 29.863 29.700 -0.076 0.000 0.750 375 E HN 0.477 nan 8.360 nan 0.000 0.452 376 E N -1.433 118.659 120.200 -0.180 0.000 2.140 376 E HA -0.054 4.293 4.350 -0.005 0.000 0.191 376 E C 1.046 177.311 176.600 -0.559 0.000 0.973 376 E CA 0.792 56.927 56.400 -0.443 0.000 0.829 376 E CB 0.112 29.444 29.700 -0.613 0.000 0.781 376 E HN 0.174 nan 8.360 nan 0.000 0.466 377 F N -1.800 118.155 119.950 0.008 0.000 2.746 377 F HA 0.413 4.938 4.527 -0.004 0.000 0.320 377 F C 1.269 177.105 175.800 0.060 0.000 1.097 377 F CA 0.074 58.090 58.000 0.026 0.000 1.195 377 F CB 1.272 40.286 39.000 0.024 0.000 1.056 377 F HN 0.092 nan 8.300 nan 0.000 0.562 378 G N 1.432 110.361 108.800 0.214 0.000 2.153 378 G HA2 -0.250 3.707 3.960 -0.005 0.000 0.252 378 G HA3 -0.250 3.707 3.960 -0.005 0.000 0.252 378 G C -0.144 175.007 174.900 0.418 0.000 0.994 378 G CA 0.201 45.475 45.100 0.290 0.000 0.698 378 G HN 0.190 nan 8.290 nan 0.000 0.521 379 V N 0.481 120.576 119.914 0.301 0.000 2.439 379 V HA 0.577 4.694 4.120 -0.005 0.000 0.282 379 V C -0.185 176.064 176.094 0.257 0.000 1.039 379 V CA -0.803 61.665 62.300 0.279 0.000 0.913 379 V CB 1.152 33.053 31.823 0.131 0.000 0.983 379 V HN 0.210 nan 8.190 nan 0.000 0.460 380 Y N 3.189 123.537 120.300 0.079 0.000 2.334 380 Y HA 0.745 5.292 4.550 -0.005 0.000 0.336 380 Y C 0.393 176.286 175.900 -0.012 0.000 0.960 380 Y CA -0.451 57.680 58.100 0.052 0.000 1.164 380 Y CB 1.715 40.200 38.460 0.040 0.000 1.155 380 Y HN 0.769 nan 8.280 nan 0.000 0.478 381 A N 2.268 125.136 122.820 0.080 0.000 2.435 381 A HA 0.848 5.165 4.320 -0.005 0.000 0.296 381 A C -1.250 176.361 177.584 0.045 0.000 1.147 381 A CA -0.815 51.255 52.037 0.055 0.000 0.775 381 A CB 0.949 19.966 19.000 0.029 0.000 1.340 381 A HN 0.403 nan 8.150 nan 0.000 0.427 382 V N 1.217 121.155 119.914 0.040 0.000 2.649 382 V HA 0.372 4.489 4.120 -0.005 0.000 0.292 382 V C 1.757 177.864 176.094 0.022 0.000 1.055 382 V CA 0.583 62.901 62.300 0.030 0.000 1.023 382 V CB 1.138 32.971 31.823 0.017 0.000 0.992 382 V HN 1.276 nan 8.190 nan 0.000 0.480 383 A N 3.568 126.397 122.820 0.016 0.000 2.042 383 A HA -0.176 4.141 4.320 -0.005 0.000 0.222 383 A C 2.231 179.822 177.584 0.012 0.000 1.167 383 A CA 2.269 54.312 52.037 0.010 0.000 0.649 383 A CB -0.618 18.387 19.000 0.008 0.000 0.809 383 A HN 1.124 nan 8.150 nan 0.000 0.457 384 S N -2.083 113.640 115.700 0.039 0.000 2.555 384 S HA 0.327 4.794 4.470 -0.005 0.000 0.230 384 S C 1.462 175.997 174.600 -0.108 0.000 0.978 384 S CA 1.127 59.361 58.200 0.058 0.000 0.934 384 S CB -0.403 62.934 63.200 0.227 0.000 0.766 384 S HN 1.988 nan 8.310 nan 0.000 0.533 385 G N 1.089 109.843 108.800 -0.078 0.000 2.176 385 G HA2 -0.267 3.690 3.960 -0.005 0.000 0.232 385 G HA3 -0.267 3.690 3.960 -0.005 0.000 0.232 385 G C 0.077 174.934 174.900 -0.071 0.000 0.986 385 G CA -0.070 44.952 45.100 -0.129 0.000 0.643 385 G HN 0.666 nan 8.290 nan 0.000 0.522 386 R N 0.425 120.954 120.500 0.048 0.000 2.401 386 R HA 0.471 4.809 4.340 -0.005 0.000 0.299 386 R C -0.483 175.879 176.300 0.104 0.000 1.064 386 R CA 0.029 56.224 56.100 0.158 0.000 1.000 386 R CB 0.565 30.925 30.300 0.099 0.000 0.973 386 R HN 0.076 nan 8.270 nan 0.000 0.438 387 V N 4.759 124.764 119.914 0.151 0.000 2.540 387 V HA 0.114 4.231 4.120 -0.005 0.000 0.302 387 V C -0.270 175.929 176.094 0.176 0.000 1.035 387 V CA -0.986 61.369 62.300 0.092 0.000 0.873 387 V CB 1.806 33.620 31.823 -0.015 0.000 0.992 387 V HN 0.722 nan 8.190 nan 0.000 0.428 388 N N 3.914 122.702 118.700 0.147 0.000 2.415 388 N HA 0.127 4.864 4.740 -0.005 0.000 0.250 388 N C 0.749 176.215 175.510 -0.073 0.000 1.127 388 N CA 0.129 53.258 53.050 0.131 0.000 0.945 388 N CB 1.419 39.983 38.487 0.129 0.000 1.196 388 N HN 0.400 nan 8.380 nan 0.000 0.499 389 V N 3.314 123.171 119.914 -0.094 0.000 2.407 389 V HA -0.200 3.917 4.120 -0.005 0.000 0.248 389 V C 2.139 178.172 176.094 -0.101 0.000 1.055 389 V CA 2.065 64.282 62.300 -0.138 0.000 1.049 389 V CB -0.886 30.890 31.823 -0.077 0.000 0.662 389 V HN 0.768 nan 8.190 nan 0.000 0.455 390 A N 0.306 123.090 122.820 -0.060 0.000 2.178 390 A HA 0.018 4.335 4.320 -0.005 0.000 0.218 390 A C 2.088 179.647 177.584 -0.042 0.000 1.157 390 A CA 1.418 53.466 52.037 0.018 0.000 0.689 390 A CB -0.617 18.475 19.000 0.153 0.000 0.787 390 A HN 0.566 nan 8.150 nan 0.000 0.465 391 G N -1.185 107.540 108.800 -0.125 0.000 3.189 391 G HA2 0.373 4.331 3.960 -0.005 0.000 0.225 391 G HA3 0.373 4.331 3.960 -0.005 0.000 0.225 391 G C 0.482 175.139 174.900 -0.404 0.000 1.159 391 G CA -0.401 44.455 45.100 -0.406 0.000 0.763 391 G HN 0.431 nan 8.290 nan 0.000 0.549 392 M N 1.698 121.150 119.600 -0.247 0.000 2.314 392 M HA 0.466 4.943 4.480 -0.005 0.000 0.342 392 M C 0.043 176.256 176.300 -0.144 0.000 1.171 392 M CA -0.177 54.999 55.300 -0.206 0.000 1.098 392 M CB 1.551 34.036 32.600 -0.192 0.000 1.559 392 M HN 0.083 nan 8.290 nan 0.000 0.459 393 T N -1.635 112.848 114.554 -0.118 0.000 2.883 393 T HA 0.464 4.811 4.350 -0.005 0.000 0.301 393 T C -2.591 172.081 174.700 -0.047 0.000 1.158 393 T CA -1.616 60.439 62.100 -0.074 0.000 1.007 393 T CB 1.928 70.750 68.868 -0.077 0.000 1.186 393 T HN 0.287 nan 8.240 nan 0.000 0.499 394 P HA -0.022 nan 4.420 nan 0.000 0.218 394 P C 0.694 177.985 177.300 -0.016 0.000 1.148 394 P CA 1.068 64.160 63.100 -0.014 0.000 0.822 394 P CB 0.041 31.737 31.700 -0.006 0.000 0.784 395 D N -1.282 119.105 120.400 -0.021 0.000 2.305 395 D HA -0.055 4.582 4.640 -0.005 0.000 0.206 395 D C 1.316 177.603 176.300 -0.023 0.000 0.974 395 D CA 0.784 54.773 54.000 -0.018 0.000 0.871 395 D CB -0.412 40.379 40.800 -0.015 0.000 0.947 395 D HN 0.343 nan 8.370 nan 0.000 0.516 396 N N -0.248 118.429 118.700 -0.038 0.000 2.220 396 N HA 0.003 4.740 4.740 -0.005 0.000 0.195 396 N C 1.473 176.959 175.510 -0.041 0.000 1.123 396 N CA 0.026 53.050 53.050 -0.043 0.000 0.874 396 N CB -0.302 38.144 38.487 -0.068 0.000 0.995 396 N HN -0.060 nan 8.380 nan 0.000 0.498 397 M N 1.052 120.632 119.600 -0.034 0.000 2.108 397 M HA 0.035 4.512 4.480 -0.005 0.000 0.261 397 M C 1.886 178.185 176.300 -0.003 0.000 1.066 397 M CA 1.681 56.973 55.300 -0.014 0.000 1.107 397 M CB -0.386 32.216 32.600 0.004 0.000 1.356 397 M HN 0.310 nan 8.290 nan 0.000 0.406 398 A N 0.093 122.907 122.820 -0.009 0.000 1.873 398 A HA -0.025 4.292 4.320 -0.005 0.000 0.215 398 A C -0.318 177.254 177.584 -0.020 0.000 1.186 398 A CA 1.361 53.391 52.037 -0.012 0.000 0.616 398 A CB -2.191 16.803 19.000 -0.010 0.000 0.823 398 A HN 0.444 nan 8.150 nan 0.000 0.442 399 P HA -0.159 nan 4.420 nan 0.000 0.215 399 P C 1.860 179.135 177.300 -0.043 0.000 1.157 399 P CA 0.904 63.994 63.100 -0.016 0.000 0.868 399 P CB -0.217 31.485 31.700 0.005 0.000 0.788 400 L N -0.223 120.978 121.223 -0.036 0.000 1.956 400 L HA -0.259 4.078 4.340 -0.005 0.000 0.216 400 L C 2.211 179.049 176.870 -0.054 0.000 1.073 400 L CA 2.191 57.003 54.840 -0.048 0.000 0.762 400 L CB -1.066 40.964 42.059 -0.049 0.000 0.889 400 L HN 0.004 nan 8.230 nan 0.000 0.433 401 C N 0.233 119.525 119.300 -0.014 0.000 2.410 401 C HA -0.152 4.305 4.460 -0.005 0.000 0.281 401 C C 2.481 177.412 174.990 -0.098 0.000 1.318 401 C CA 1.102 60.105 59.018 -0.025 0.000 1.776 401 C CB -1.163 26.567 27.740 -0.017 0.000 1.942 401 C HN 0.603 nan 8.230 nan 0.000 0.508 402 E N 0.888 121.022 120.200 -0.110 0.000 2.112 402 E HA -0.066 4.281 4.350 -0.005 0.000 0.190 402 E C 2.407 178.834 176.600 -0.288 0.000 0.979 402 E CA 1.061 57.374 56.400 -0.145 0.000 0.814 402 E CB -0.242 29.402 29.700 -0.093 0.000 0.762 402 E HN 0.671 nan 8.360 nan 0.000 0.460 403 A N 1.882 124.468 122.820 -0.389 0.000 1.851 403 A HA -0.206 4.111 4.320 -0.005 0.000 0.216 403 A C 2.234 179.484 177.584 -0.556 0.000 1.195 403 A CA 1.254 52.811 52.037 -0.801 0.000 0.622 403 A CB -0.792 17.848 19.000 -0.600 0.000 0.831 403 A HN 0.118 nan 8.150 nan 0.000 0.444 404 I N -0.247 120.161 120.570 -0.270 0.000 2.087 404 I HA -0.231 3.936 4.170 -0.005 0.000 0.240 404 I C 1.445 177.488 176.117 -0.123 0.000 1.054 404 I CA 0.805 62.016 61.300 -0.148 0.000 1.311 404 I CB -0.829 37.110 38.000 -0.102 0.000 1.024 404 I HN 0.129 nan 8.210 nan 0.000 0.402 408 V N 0.149 120.063 119.914 0.000 0.000 3.174 408 V HA 0.399 4.516 4.120 -0.005 0.000 0.254 408 V C 1.050 177.184 176.094 0.067 0.000 1.120 408 V CA 0.735 63.079 62.300 0.074 0.000 1.114 408 V CB -1.269 30.614 31.823 0.099 0.000 0.756 408 V HN 0.611 nan 8.190 nan 0.000 0.467 409 L N 0.000 121.258 121.223 0.058 0.000 2.949 409 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 409 L CA 0.000 54.887 54.840 0.079 0.000 0.813 409 L CB 0.000 42.133 42.059 0.123 0.000 0.961 409 L HN 0.000 nan 8.230 nan 0.000 0.502