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 1aib_1_B DATA FIRST_RESID 5 DATA SEQUENCE MFENITAAPA DPILGLADLF RADERPGKIN LGIGVYKDET GKTPVLTSVK DATA SEQUENCE KAEQYLLENE XTTKNYLGID GIPEFGRCTQ ELLFGKGSAL INDKRARTAQ DATA SEQUENCE TPGGTGALRV AADFLAKNTS VKXXRXXXVW VSNPSWPNHK SVFNSAGLXE DATA SEQUENCE VREYAYYDAE NHTLDFDALI NSLNEAQAGD VVLFHGCCHN PTGIDPTLEQ DATA SEQUENCE WQTLAQLSVE KGWLPLFDFA YQGFARGXLE EDAEGLRAFA AMHKELIVAS DATA SEQUENCE SYSHNFGLYN ERVGACTLVA ADSETVDRAF SQMKAAIRAN YSNPPAHGAS 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 0.000 176.265 176.300 -0.059 0.000 1.140 5 M CA 0.000 55.132 55.300 -0.279 0.000 0.988 5 M CB 0.000 32.287 32.600 -0.521 0.000 1.302 6 F N 0.812 120.762 119.950 -0.000 0.000 2.695 6 F HA 0.394 4.920 4.527 -0.002 0.000 0.303 6 F C 1.452 177.252 175.800 -0.001 0.000 1.091 6 F CA 0.194 58.194 58.000 -0.000 0.000 1.300 6 F CB -0.642 38.358 39.000 -0.000 0.000 1.071 6 F HN 0.112 nan 8.300 nan 0.000 0.578 7 E N 0.536 120.805 120.200 0.116 0.000 2.130 7 E HA -0.230 4.119 4.350 -0.001 0.000 0.196 7 E C 1.550 178.188 176.600 0.063 0.000 0.998 7 E CA 1.386 57.828 56.400 0.070 0.000 0.806 7 E CB -0.194 29.522 29.700 0.026 0.000 0.738 7 E HN 0.249 nan 8.360 nan 0.000 0.459 8 N N 0.241 118.981 118.700 0.065 0.000 2.416 8 N HA 0.080 4.820 4.740 -0.001 0.000 0.267 8 N C -0.805 174.735 175.510 0.051 0.000 1.294 8 N CA -0.086 52.992 53.050 0.046 0.000 0.891 8 N CB 0.424 38.930 38.487 0.032 0.000 1.238 8 N HN 0.030 nan 8.380 nan 0.000 0.508 9 I N 2.162 122.773 120.570 0.068 0.000 2.441 9 I HA 0.038 4.207 4.170 -0.001 0.000 0.287 9 I C 0.815 176.948 176.117 0.027 0.000 1.049 9 I CA -0.200 61.130 61.300 0.051 0.000 1.381 9 I CB 1.274 39.307 38.000 0.055 0.000 1.409 9 I HN 0.106 nan 8.210 nan 0.000 0.523 10 T N 2.552 117.115 114.554 0.015 0.000 2.909 10 T HA 0.345 4.694 4.350 -0.001 0.000 0.289 10 T C 1.195 175.894 174.700 -0.002 0.000 1.005 10 T CA -0.531 61.574 62.100 0.007 0.000 1.084 10 T CB 1.788 70.659 68.868 0.005 0.000 0.975 10 T HN 0.677 nan 8.240 nan 0.000 0.509 11 A N 2.300 125.118 122.820 -0.003 0.000 2.266 11 A HA 0.287 4.606 4.320 -0.001 0.000 0.219 11 A C 1.490 179.066 177.584 -0.013 0.000 1.178 11 A CA 1.004 53.036 52.037 -0.008 0.000 0.678 11 A CB -1.859 17.138 19.000 -0.004 0.000 0.789 11 A HN 2.453 nan 8.150 nan 0.000 0.486 12 A N -1.004 121.807 122.820 -0.015 0.000 2.277 12 A HA 0.085 4.404 4.320 -0.001 0.000 0.627 12 A C -1.185 176.389 177.584 -0.017 0.000 0.242 12 A CA 0.087 52.112 52.037 -0.019 0.000 0.209 12 A CB -1.715 17.270 19.000 -0.025 0.000 3.637 12 A HN 0.786 nan 8.150 nan 0.000 0.501 13 P HA 0.486 nan 4.420 nan 0.000 0.269 13 P C 0.234 177.525 177.300 -0.015 0.000 1.209 13 P CA 0.446 63.537 63.100 -0.015 0.000 0.776 13 P CB 0.794 32.484 31.700 -0.017 0.000 0.876 14 A N 2.296 125.112 122.820 -0.008 0.000 2.477 14 A HA 0.067 4.386 4.320 -0.001 0.000 0.246 14 A C 0.331 177.909 177.584 -0.010 0.000 1.078 14 A CA -0.178 51.856 52.037 -0.004 0.000 0.770 14 A CB -0.559 18.446 19.000 0.008 0.000 1.011 14 A HN 0.663 nan 8.150 nan 0.000 0.494 15 D N 2.677 123.069 120.400 -0.012 0.000 2.424 15 D HA 0.207 4.846 4.640 -0.001 0.000 0.244 15 D C -0.801 175.493 176.300 -0.009 0.000 1.134 15 D CA -0.873 53.113 54.000 -0.024 0.000 0.881 15 D CB 0.880 41.666 40.800 -0.024 0.000 1.191 15 D HN 0.299 nan 8.370 nan 0.000 0.445 16 P HA -0.216 nan 4.420 nan 0.000 0.215 16 P C 1.208 178.519 177.300 0.018 0.000 1.157 16 P CA 1.139 64.239 63.100 -0.000 0.000 0.874 16 P CB 0.194 31.886 31.700 -0.013 0.000 0.790 17 I N -1.352 119.228 120.570 0.015 0.000 2.270 17 I HA -0.097 4.072 4.170 -0.001 0.000 0.239 17 I C 2.560 178.702 176.117 0.041 0.000 1.080 17 I CA 0.775 62.097 61.300 0.037 0.000 1.383 17 I CB -1.859 36.180 38.000 0.065 0.000 1.097 17 I HN -0.122 nan 8.210 nan 0.000 0.420 18 L N 1.339 122.584 121.223 0.035 0.000 2.042 18 L HA -0.100 4.239 4.340 -0.001 0.000 0.210 18 L C 2.567 179.459 176.870 0.036 0.000 1.076 18 L CA 2.021 56.880 54.840 0.033 0.000 0.749 18 L CB -1.752 40.322 42.059 0.024 0.000 0.893 18 L HN 0.286 nan 8.230 nan 0.000 0.432 19 G N -1.278 107.544 108.800 0.037 0.000 2.484 19 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.218 19 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.218 19 G C 1.549 176.493 174.900 0.074 0.000 1.130 19 G CA 0.164 45.292 45.100 0.046 0.000 0.784 19 G HN 0.305 nan 8.290 nan 0.000 0.543 20 L N 0.836 122.111 121.223 0.087 0.000 2.217 20 L HA 0.090 4.429 4.340 -0.001 0.000 0.211 20 L C 2.865 179.830 176.870 0.159 0.000 1.107 20 L CA 1.738 56.663 54.840 0.142 0.000 0.783 20 L CB -0.805 41.333 42.059 0.133 0.000 0.919 20 L HN 0.296 nan 8.230 nan 0.000 0.442 21 A N 0.104 122.978 122.820 0.091 0.000 1.892 21 A HA -0.271 4.049 4.320 -0.001 0.000 0.218 21 A C 1.943 179.595 177.584 0.114 0.000 1.188 21 A CA 2.031 54.110 52.037 0.071 0.000 0.631 21 A CB -0.713 18.307 19.000 0.034 0.000 0.822 21 A HN 0.534 nan 8.150 nan 0.000 0.447 22 D N -0.400 120.054 120.400 0.089 0.000 2.104 22 D HA -0.155 4.484 4.640 -0.001 0.000 0.194 22 D C 1.940 178.294 176.300 0.089 0.000 0.994 22 D CA 1.373 55.418 54.000 0.076 0.000 0.830 22 D CB -0.248 40.585 40.800 0.056 0.000 0.959 22 D HN 0.434 nan 8.370 nan 0.000 0.452 23 L N 0.152 121.455 121.223 0.134 0.000 2.127 23 L HA -0.199 4.140 4.340 -0.001 0.000 0.211 23 L C 2.294 179.275 176.870 0.186 0.000 1.089 23 L CA 0.850 55.803 54.840 0.187 0.000 0.757 23 L CB -0.158 42.056 42.059 0.258 0.000 0.899 23 L HN -0.023 nan 8.230 nan 0.000 0.434 24 F N 0.347 120.236 119.950 -0.102 0.000 2.053 24 F HA -0.191 4.335 4.527 -0.002 0.000 0.292 24 F C 2.802 178.423 175.800 -0.297 0.000 1.125 24 F CA 1.735 59.403 58.000 -0.552 0.000 1.193 24 F CB -0.479 38.170 39.000 -0.584 0.000 0.996 24 F HN -0.091 nan 8.300 nan 0.000 0.470 25 R N 0.841 121.318 120.500 -0.039 0.000 2.115 25 R HA -0.244 4.096 4.340 -0.001 0.000 0.239 25 R C 2.115 178.307 176.300 -0.181 0.000 1.133 25 R CA 2.001 58.044 56.100 -0.097 0.000 0.935 25 R CB -1.083 29.250 30.300 0.055 0.000 0.853 25 R HN 0.417 nan 8.270 nan 0.000 0.433 26 A N 1.261 124.027 122.820 -0.090 0.000 2.216 26 A HA -0.140 4.179 4.320 -0.001 0.000 0.214 26 A C 1.679 179.215 177.584 -0.079 0.000 1.160 26 A CA 1.470 53.467 52.037 -0.065 0.000 0.725 26 A CB -0.468 18.525 19.000 -0.012 0.000 0.784 26 A HN 0.749 nan 8.150 nan 0.000 0.472 27 D N 1.135 121.457 120.400 -0.130 0.000 2.323 27 D HA -0.176 4.464 4.640 -0.001 0.000 0.209 27 D C 0.501 176.743 176.300 -0.097 0.000 0.973 27 D CA 0.835 54.797 54.000 -0.063 0.000 0.874 27 D CB -0.582 40.238 40.800 0.035 0.000 0.930 27 D HN 0.674 nan 8.370 nan 0.000 0.521 28 E N 0.187 120.282 120.200 -0.174 0.000 2.038 28 E HA -0.315 4.034 4.350 -0.001 0.000 0.181 28 E C -0.230 176.311 176.600 -0.098 0.000 1.383 28 E CA 0.364 56.675 56.400 -0.148 0.000 0.677 28 E CB -1.823 27.818 29.700 -0.098 0.000 1.051 28 E HN 0.263 nan 8.360 nan 0.000 0.317 29 R N 1.029 121.463 120.500 -0.111 0.000 2.549 29 R HA 0.386 4.726 4.340 -0.001 0.000 0.267 29 R C -1.438 174.829 176.300 -0.056 0.000 1.045 29 R CA -1.422 54.645 56.100 -0.054 0.000 1.115 29 R CB 0.468 30.762 30.300 -0.010 0.000 1.121 29 R HN -0.058 nan 8.270 nan 0.000 0.543 30 P HA -0.116 nan 4.420 nan 0.000 0.216 30 P C 0.182 177.492 177.300 0.015 0.000 1.057 30 P CA 1.397 64.496 63.100 -0.001 0.000 0.932 30 P CB -0.111 31.599 31.700 0.016 0.000 0.567 31 G N -0.542 108.286 108.800 0.048 0.000 3.155 31 G HA2 -0.050 3.909 3.960 -0.001 0.000 0.213 31 G HA3 -0.050 3.909 3.960 -0.001 0.000 0.213 31 G C -0.022 174.939 174.900 0.103 0.000 1.196 31 G CA -0.215 44.924 45.100 0.066 0.000 0.846 31 G HN 0.475 nan 8.290 nan 0.000 0.516 32 K N 0.043 120.510 120.400 0.111 0.000 2.586 32 K HA 0.132 4.451 4.320 -0.001 0.000 0.280 32 K C -0.565 176.220 176.600 0.308 0.000 0.972 32 K CA 0.406 56.815 56.287 0.203 0.000 1.040 32 K CB 0.663 33.210 32.500 0.077 0.000 0.870 32 K HN 0.090 nan 8.250 nan 0.000 0.497 33 I N 1.649 122.449 120.570 0.383 0.000 2.509 33 I HA 0.159 4.329 4.170 -0.001 0.000 0.293 33 I C -0.687 175.543 176.117 0.187 0.000 1.020 33 I CA -1.115 60.333 61.300 0.247 0.000 1.088 33 I CB 1.954 40.045 38.000 0.152 0.000 1.267 33 I HN 0.669 nan 8.210 nan 0.000 0.430 34 N N 6.270 124.867 118.700 -0.171 0.000 2.518 34 N HA 0.412 5.151 4.740 -0.001 0.000 0.254 34 N C -0.271 175.112 175.510 -0.213 0.000 0.979 34 N CA -0.348 52.430 53.050 -0.453 0.000 0.930 34 N CB 1.213 38.960 38.487 -1.232 0.000 1.152 34 N HN 0.599 nan 8.380 nan 0.000 0.505 35 L N 1.566 122.751 121.223 -0.063 0.000 2.640 35 L HA 0.369 4.708 4.340 -0.001 0.000 0.230 35 L C 1.758 178.644 176.870 0.027 0.000 1.123 35 L CA -0.027 54.797 54.840 -0.027 0.000 0.900 35 L CB 0.564 42.618 42.059 -0.008 0.000 1.146 35 L HN 0.546 nan 8.230 nan 0.000 0.484 36 G N 0.941 109.749 108.800 0.012 0.000 2.985 36 G HA2 0.124 4.083 3.960 -0.001 0.000 0.209 36 G HA3 0.124 4.083 3.960 -0.001 0.000 0.209 36 G C 0.851 175.773 174.900 0.036 0.000 1.165 36 G CA -0.329 44.800 45.100 0.047 0.000 0.776 36 G HN 0.344 nan 8.290 nan 0.000 0.541 37 I N -2.173 118.395 120.570 -0.003 0.000 2.779 37 I HA 0.545 4.714 4.170 -0.001 0.000 0.285 37 I C 1.074 177.275 176.117 0.140 0.000 1.134 37 I CA -0.335 60.966 61.300 0.001 0.000 1.398 37 I CB 1.358 39.309 38.000 -0.083 0.000 1.404 37 I HN -0.102 nan 8.210 nan 0.000 0.587 38 G N 4.755 113.638 108.800 0.137 0.000 3.523 38 G HA2 0.424 4.383 3.960 -0.001 0.000 0.270 38 G HA3 0.424 4.383 3.960 -0.001 0.000 0.270 38 G C -0.060 175.010 174.900 0.284 0.000 1.134 38 G CA -0.040 45.256 45.100 0.327 0.000 0.825 38 G HN 0.421 nan 8.290 nan 0.000 0.534 39 V N -0.156 119.807 119.914 0.081 0.000 3.001 39 V HA 0.476 4.595 4.120 -0.001 0.000 0.314 39 V C -0.740 175.413 176.094 0.098 0.000 1.099 39 V CA -1.370 60.912 62.300 -0.029 0.000 0.989 39 V CB 2.280 33.882 31.823 -0.369 0.000 1.040 39 V HN 0.315 nan 8.190 nan 0.000 0.434 40 Y N 4.062 124.464 120.300 0.169 0.000 2.379 40 Y HA 0.442 4.992 4.550 -0.002 0.000 0.337 40 Y C 0.105 176.061 175.900 0.094 0.000 1.238 40 Y CA 0.186 58.383 58.100 0.161 0.000 1.405 40 Y CB 0.530 39.172 38.460 0.303 0.000 1.310 40 Y HN 0.453 nan 8.280 nan 0.000 0.569 41 K N 4.405 124.237 120.400 -0.947 0.000 2.550 41 K HA 0.174 4.494 4.320 -0.001 0.000 0.252 41 K C -1.594 174.519 176.600 -0.812 0.000 0.943 41 K CA -0.605 55.348 56.287 -0.556 0.000 0.806 41 K CB 1.209 33.516 32.500 -0.322 0.000 1.289 41 K HN 0.924 nan 8.250 nan 0.000 0.435 42 D N 0.980 121.129 120.400 -0.418 0.000 2.478 42 D HA 0.029 4.668 4.640 -0.001 0.000 0.269 42 D C 0.888 177.113 176.300 -0.125 0.000 1.232 42 D CA -0.255 53.622 54.000 -0.206 0.000 1.059 42 D CB 0.515 41.331 40.800 0.027 0.000 1.104 42 D HN 0.619 nan 8.370 nan 0.000 0.566 43 E N -1.305 118.869 120.200 -0.042 0.000 2.219 43 E HA -0.233 4.117 4.350 -0.001 0.000 0.198 43 E C 1.456 178.041 176.600 -0.025 0.000 0.998 43 E CA 1.779 58.162 56.400 -0.028 0.000 0.818 43 E CB -0.052 29.648 29.700 -0.000 0.000 0.741 43 E HN 0.635 nan 8.360 nan 0.000 0.477 44 T N -3.724 110.818 114.554 -0.021 0.000 3.054 44 T HA 0.192 4.541 4.350 -0.001 0.000 0.259 44 T C 1.242 175.929 174.700 -0.022 0.000 1.092 44 T CA 0.718 62.810 62.100 -0.012 0.000 1.121 44 T CB 0.536 69.405 68.868 0.001 0.000 0.912 44 T HN 0.260 nan 8.240 nan 0.000 0.489 45 G N 1.924 110.696 108.800 -0.047 0.000 2.288 45 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.205 45 G HA3 -0.072 3.887 3.960 -0.001 0.000 0.205 45 G C -0.339 174.534 174.900 -0.046 0.000 1.071 45 G CA -0.072 44.994 45.100 -0.056 0.000 0.788 45 G HN 0.993 nan 8.290 nan 0.000 0.491 46 K N -1.769 118.603 120.400 -0.047 0.000 2.555 46 K HA 0.763 5.082 4.320 -0.001 0.000 0.279 46 K C -0.841 175.762 176.600 0.005 0.000 0.986 46 K CA -0.936 55.342 56.287 -0.015 0.000 0.880 46 K CB 1.214 33.720 32.500 0.011 0.000 1.474 46 K HN 0.088 nan 8.250 nan 0.000 0.433 47 T N 2.605 117.188 114.554 0.049 0.000 3.253 47 T HA 0.318 4.668 4.350 -0.001 0.000 0.391 47 T C -2.384 172.413 174.700 0.162 0.000 1.527 47 T CA -1.032 61.149 62.100 0.135 0.000 1.268 47 T CB 0.362 69.302 68.868 0.120 0.000 1.126 47 T HN 0.421 nan 8.240 nan 0.000 0.620 48 P HA 0.391 nan 4.420 nan 0.000 0.277 48 P C -0.607 176.774 177.300 0.135 0.000 1.271 48 P CA -0.746 62.429 63.100 0.125 0.000 0.795 48 P CB 0.600 32.364 31.700 0.106 0.000 1.101 49 V N 1.607 121.582 119.914 0.101 0.000 2.385 49 V HA 0.074 4.193 4.120 -0.001 0.000 0.269 49 V C 0.479 176.620 176.094 0.079 0.000 1.043 49 V CA -0.638 61.716 62.300 0.090 0.000 0.906 49 V CB 0.276 32.145 31.823 0.076 0.000 0.995 49 V HN 0.359 nan 8.190 nan 0.000 0.467 50 L N 4.880 126.150 121.223 0.079 0.000 2.543 50 L HA 0.009 4.348 4.340 -0.001 0.000 0.285 50 L C 1.830 178.734 176.870 0.057 0.000 1.236 50 L CA 1.111 55.992 54.840 0.068 0.000 0.871 50 L CB 0.397 42.503 42.059 0.079 0.000 1.121 50 L HN 0.796 nan 8.230 nan 0.000 0.501 51 T N 0.413 114.994 114.554 0.045 0.000 2.720 51 T HA -0.171 4.179 4.350 -0.001 0.000 0.268 51 T C 1.803 176.526 174.700 0.038 0.000 1.037 51 T CA 1.767 63.890 62.100 0.037 0.000 1.144 51 T CB -0.069 68.814 68.868 0.025 0.000 0.864 51 T HN 0.866 nan 8.240 nan 0.000 0.444 52 S N 0.969 116.696 115.700 0.046 0.000 2.402 52 S HA -0.049 4.420 4.470 -0.001 0.000 0.229 52 S C 2.139 176.759 174.600 0.033 0.000 1.021 52 S CA 0.626 58.852 58.200 0.044 0.000 0.974 52 S CB -0.779 62.468 63.200 0.077 0.000 0.800 52 S HN 0.289 nan 8.310 nan 0.000 0.484 53 V N 1.963 121.904 119.914 0.045 0.000 2.307 53 V HA -0.132 3.987 4.120 -0.001 0.000 0.245 53 V C 2.754 178.860 176.094 0.021 0.000 1.045 53 V CA 2.099 64.416 62.300 0.029 0.000 1.024 53 V CB -0.668 31.184 31.823 0.048 0.000 0.651 53 V HN 0.414 nan 8.190 nan 0.000 0.449 54 K N 0.010 120.432 120.400 0.037 0.000 2.063 54 K HA -0.192 4.127 4.320 -0.001 0.000 0.208 54 K C 2.205 178.831 176.600 0.044 0.000 1.048 54 K CA 1.556 57.869 56.287 0.044 0.000 0.928 54 K CB -0.177 32.350 32.500 0.044 0.000 0.713 54 K HN 0.337 nan 8.250 nan 0.000 0.442 55 K N -0.513 119.909 120.400 0.037 0.000 2.063 55 K HA -0.136 4.183 4.320 -0.001 0.000 0.208 55 K C 2.074 178.707 176.600 0.055 0.000 1.048 55 K CA 1.364 57.676 56.287 0.042 0.000 0.928 55 K CB -0.138 32.377 32.500 0.024 0.000 0.713 55 K HN 0.191 nan 8.250 nan 0.000 0.442 56 A N 1.418 124.254 122.820 0.026 0.000 2.014 56 A HA -0.128 4.192 4.320 -0.001 0.000 0.218 56 A C 1.701 179.326 177.584 0.069 0.000 1.163 56 A CA 1.053 53.105 52.037 0.026 0.000 0.652 56 A CB -0.186 18.788 19.000 -0.044 0.000 0.808 56 A HN 0.282 nan 8.150 nan 0.000 0.449 57 E N -0.869 119.357 120.200 0.043 0.000 2.347 57 E HA -0.187 4.162 4.350 -0.001 0.000 0.196 57 E C 2.017 178.675 176.600 0.098 0.000 1.008 57 E CA 1.050 57.493 56.400 0.072 0.000 0.852 57 E CB 0.016 29.773 29.700 0.095 0.000 0.783 57 E HN 0.675 nan 8.360 nan 0.000 0.505 58 Q N 0.056 119.912 119.800 0.093 0.000 2.089 58 Q HA -0.142 4.198 4.340 -0.001 0.000 0.195 58 Q C 1.764 177.807 176.000 0.072 0.000 0.963 58 Q CA 1.054 56.900 55.803 0.072 0.000 0.834 58 Q CB -0.448 28.330 28.738 0.067 0.000 0.906 58 Q HN 0.330 nan 8.270 nan 0.000 0.452 59 Y N 0.499 120.799 120.300 -0.001 0.000 2.102 59 Y HA -0.274 4.275 4.550 -0.001 0.000 0.280 59 Y C 1.608 177.504 175.900 -0.006 0.000 1.178 59 Y CA 2.118 60.214 58.100 -0.006 0.000 1.146 59 Y CB -0.179 38.272 38.460 -0.014 0.000 0.968 59 Y HN 0.163 nan 8.280 nan 0.000 0.504 60 L N -0.717 120.542 121.223 0.059 0.000 2.027 60 L HA -0.221 4.118 4.340 -0.001 0.000 0.206 60 L C 2.595 179.435 176.870 -0.050 0.000 1.074 60 L CA 1.096 55.931 54.840 -0.007 0.000 0.745 60 L CB -0.782 41.321 42.059 0.073 0.000 0.898 60 L HN 0.322 nan 8.230 nan 0.000 0.433 61 L N 0.212 121.430 121.223 -0.008 0.000 2.051 61 L HA -0.293 4.046 4.340 -0.001 0.000 0.214 61 L C 2.508 179.339 176.870 -0.064 0.000 1.076 61 L CA 1.849 56.676 54.840 -0.021 0.000 0.758 61 L CB -0.181 41.877 42.059 -0.001 0.000 0.890 61 L HN 0.401 nan 8.230 nan 0.000 0.433 62 E N -0.703 119.434 120.200 -0.105 0.000 2.152 62 E HA -0.174 4.176 4.350 -0.001 0.000 0.192 62 E C 1.475 177.975 176.600 -0.166 0.000 0.983 62 E CA 1.318 57.642 56.400 -0.128 0.000 0.818 62 E CB 0.027 29.641 29.700 -0.144 0.000 0.758 62 E HN 0.566 nan 8.360 nan 0.000 0.467 63 N N -0.103 118.450 118.700 -0.246 0.000 2.322 63 N HA 0.034 4.773 4.740 -0.001 0.000 0.181 63 N C 0.092 175.516 175.510 -0.142 0.000 1.088 63 N CA 0.041 52.943 53.050 -0.246 0.000 0.885 63 N CB 0.611 38.818 38.487 -0.466 0.000 1.013 63 N HN 0.053 nan 8.380 nan 0.000 0.472 67 T N 0.512 115.045 114.554 -0.035 0.000 2.957 67 T HA 0.496 4.845 4.350 -0.001 0.000 0.336 67 T C -1.701 172.970 174.700 -0.048 0.000 1.462 67 T CA -0.600 61.476 62.100 -0.040 0.000 1.073 67 T CB 1.991 70.841 68.868 -0.030 0.000 1.319 67 T HN 0.116 nan 8.240 nan 0.000 0.485 68 K N 2.379 122.738 120.400 -0.069 0.000 2.699 68 K HA 0.240 4.559 4.320 -0.001 0.000 0.210 68 K C 0.286 176.806 176.600 -0.133 0.000 1.076 68 K CA -0.533 55.702 56.287 -0.087 0.000 1.109 68 K CB 0.155 32.598 32.500 -0.094 0.000 0.862 68 K HN 0.386 nan 8.250 nan 0.000 0.470 69 N N 0.861 119.498 118.700 -0.105 0.000 2.441 69 N HA -0.087 4.652 4.740 -0.001 0.000 0.251 69 N C -0.582 174.891 175.510 -0.061 0.000 1.242 69 N CA 0.246 53.228 53.050 -0.114 0.000 0.898 69 N CB 0.289 38.762 38.487 -0.023 0.000 1.100 69 N HN -0.029 nan 8.380 nan 0.000 0.443 70 Y N 1.421 121.720 120.300 -0.002 0.000 2.987 70 Y HA -0.090 4.459 4.550 -0.001 0.000 0.339 70 Y C 0.924 176.824 175.900 0.002 0.000 1.272 70 Y CA 0.441 58.541 58.100 0.001 0.000 1.562 70 Y CB 0.037 38.499 38.460 0.003 0.000 1.253 70 Y HN 0.286 nan 8.280 nan 0.000 0.604 71 L N 2.646 123.983 121.223 0.191 0.000 2.466 71 L HA 0.326 4.665 4.340 -0.001 0.000 0.257 71 L C 1.340 178.267 176.870 0.094 0.000 1.189 71 L CA -0.316 54.588 54.840 0.107 0.000 0.813 71 L CB 0.224 42.323 42.059 0.067 0.000 1.118 71 L HN 0.846 nan 8.230 nan 0.000 0.471 72 G N 0.455 109.292 108.800 0.063 0.000 2.712 72 G HA2 0.124 4.084 3.960 -0.001 0.000 0.258 72 G HA3 0.124 4.084 3.960 -0.001 0.000 0.258 72 G C 0.896 175.817 174.900 0.035 0.000 1.241 72 G CA -0.416 44.709 45.100 0.041 0.000 0.923 72 G HN 0.676 nan 8.290 nan 0.000 0.548 73 I N 0.169 120.741 120.570 0.002 0.000 2.493 73 I HA -0.091 4.079 4.170 -0.001 0.000 0.254 73 I C 1.848 177.981 176.117 0.027 0.000 1.160 73 I CA 1.181 62.470 61.300 -0.019 0.000 1.445 73 I CB -0.064 37.883 38.000 -0.089 0.000 1.086 73 I HN 0.549 nan 8.210 nan 0.000 0.433 74 D N 0.453 120.892 120.400 0.066 0.000 2.340 74 D HA 0.129 4.769 4.640 -0.001 0.000 0.220 74 D C 1.218 177.609 176.300 0.152 0.000 1.039 74 D CA 0.838 54.938 54.000 0.167 0.000 0.866 74 D CB -0.189 40.798 40.800 0.312 0.000 0.913 74 D HN 0.346 nan 8.370 nan 0.000 0.523 75 G N 1.055 109.910 108.800 0.092 0.000 2.498 75 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.245 75 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.245 75 G C -0.449 174.481 174.900 0.050 0.000 1.204 75 G CA -0.232 44.894 45.100 0.042 0.000 0.933 75 G HN 0.306 nan 8.290 nan 0.000 0.574 76 I N 3.343 123.924 120.570 0.019 0.000 2.363 76 I HA 0.202 4.371 4.170 -0.001 0.000 0.292 76 I C -0.917 175.270 176.117 0.117 0.000 1.075 76 I CA -1.606 59.723 61.300 0.048 0.000 1.333 76 I CB 1.664 39.664 38.000 -0.001 0.000 1.415 76 I HN 0.279 nan 8.210 nan 0.000 0.502 77 P HA -0.245 nan 4.420 nan 0.000 0.216 77 P C 0.830 178.170 177.300 0.067 0.000 1.167 77 P CA 1.565 64.711 63.100 0.077 0.000 0.914 77 P CB 0.174 31.905 31.700 0.052 0.000 0.793 78 E N -1.921 118.310 120.200 0.051 0.000 2.427 78 E HA -0.066 4.283 4.350 -0.001 0.000 0.196 78 E C 1.655 178.259 176.600 0.006 0.000 1.028 78 E CA 0.319 56.725 56.400 0.011 0.000 0.864 78 E CB -1.304 28.389 29.700 -0.013 0.000 0.813 78 E HN 0.318 nan 8.360 nan 0.000 0.514 79 F N 1.641 121.538 119.950 -0.089 0.000 2.113 79 F HA -0.010 4.516 4.527 -0.001 0.000 0.297 79 F C 2.175 177.927 175.800 -0.080 0.000 1.103 79 F CA 1.793 59.716 58.000 -0.128 0.000 1.248 79 F CB -0.621 38.303 39.000 -0.127 0.000 0.999 79 F HN 0.092 nan 8.300 nan 0.000 0.475 80 G N 0.841 109.725 108.800 0.140 0.000 2.586 80 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.218 80 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.218 80 G C 1.754 176.599 174.900 -0.091 0.000 1.216 80 G CA 1.287 46.410 45.100 0.040 0.000 0.786 80 G HN 0.397 nan 8.290 nan 0.000 0.583 81 R N -0.604 119.858 120.500 -0.064 0.000 2.083 81 R HA -0.088 4.251 4.340 -0.001 0.000 0.237 81 R C 2.692 178.927 176.300 -0.108 0.000 1.137 81 R CA 1.453 57.512 56.100 -0.067 0.000 0.951 81 R CB -1.078 29.195 30.300 -0.044 0.000 0.851 81 R HN 0.394 nan 8.270 nan 0.000 0.434 82 C N 0.249 119.454 119.300 -0.157 0.000 2.446 82 C HA -0.104 4.355 4.460 -0.001 0.000 0.277 82 C C 3.229 178.077 174.990 -0.237 0.000 1.275 82 C CA 1.544 60.450 59.018 -0.186 0.000 1.727 82 C CB -0.881 26.725 27.740 -0.224 0.000 2.010 82 C HN 0.699 nan 8.230 nan 0.000 0.486 83 T N -1.329 113.018 114.554 -0.345 0.000 2.857 83 T HA -0.186 4.163 4.350 -0.001 0.000 0.266 83 T C 1.706 176.245 174.700 -0.268 0.000 1.048 83 T CA 1.574 63.495 62.100 -0.297 0.000 1.139 83 T CB -0.414 68.247 68.868 -0.346 0.000 0.874 83 T HN 0.653 nan 8.240 nan 0.000 0.455 84 Q N 0.630 120.307 119.800 -0.205 0.000 2.077 84 Q HA -0.163 4.177 4.340 -0.001 0.000 0.206 84 Q C 2.435 178.356 176.000 -0.132 0.000 0.989 84 Q CA 2.262 57.972 55.803 -0.155 0.000 0.853 84 Q CB -0.161 28.577 28.738 0.001 0.000 0.907 84 Q HN 0.732 nan 8.270 nan 0.000 0.418 85 E N -0.032 120.118 120.200 -0.082 0.000 2.153 85 E HA -0.190 4.159 4.350 -0.001 0.000 0.194 85 E C 1.850 178.394 176.600 -0.094 0.000 0.988 85 E CA 0.595 56.966 56.400 -0.049 0.000 0.811 85 E CB -0.030 29.647 29.700 -0.039 0.000 0.746 85 E HN 0.175 nan 8.360 nan 0.000 0.466 86 L N 0.697 121.833 121.223 -0.144 0.000 2.156 86 L HA -0.128 4.211 4.340 -0.001 0.000 0.208 86 L C 1.834 178.553 176.870 -0.252 0.000 1.095 86 L CA 1.311 56.067 54.840 -0.141 0.000 0.770 86 L CB -0.148 41.849 42.059 -0.102 0.000 0.914 86 L HN 0.111 nan 8.230 nan 0.000 0.439 87 L N -1.738 119.233 121.223 -0.420 0.000 2.049 87 L HA -0.022 4.317 4.340 -0.001 0.000 0.203 87 L C 2.007 178.595 176.870 -0.470 0.000 1.074 87 L CA 1.596 56.059 54.840 -0.629 0.000 0.749 87 L CB -1.409 39.995 42.059 -1.091 0.000 0.907 87 L HN 0.169 nan 8.230 nan 0.000 0.439 88 F N -0.000 119.894 119.950 -0.093 0.000 2.727 88 F HA 0.494 5.020 4.527 -0.001 0.000 0.302 88 F C 1.372 177.140 175.800 -0.053 0.000 1.097 88 F CA -0.231 57.728 58.000 -0.068 0.000 1.330 88 F CB -0.887 38.081 39.000 -0.054 0.000 1.084 88 F HN 0.170 nan 8.300 nan 0.000 0.578 89 G N 0.760 109.595 108.800 0.059 0.000 2.728 89 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.686 89 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.686 89 G C 0.680 175.608 174.900 0.047 0.000 1.337 89 G CA -0.135 44.988 45.100 0.039 0.000 0.861 89 G HN 0.292 nan 8.290 nan 0.000 0.597 90 K N 0.516 120.930 120.400 0.022 0.000 2.097 90 K HA -0.034 4.285 4.320 -0.001 0.000 0.206 90 K C 2.353 178.965 176.600 0.021 0.000 1.049 90 K CA 1.888 58.186 56.287 0.018 0.000 0.933 90 K CB -0.326 32.177 32.500 0.006 0.000 0.717 90 K HN 0.845 nan 8.250 nan 0.000 0.442 91 G N 0.141 108.953 108.800 0.021 0.000 3.371 91 G HA2 -0.002 3.957 3.960 -0.001 0.000 0.248 91 G HA3 -0.002 3.957 3.960 -0.001 0.000 0.248 91 G C -0.214 174.696 174.900 0.016 0.000 1.161 91 G CA -0.325 44.784 45.100 0.015 0.000 0.796 91 G HN 0.125 nan 8.290 nan 0.000 0.539 92 S N 0.321 116.039 115.700 0.030 0.000 2.546 92 S HA 0.334 4.803 4.470 -0.001 0.000 0.290 92 S C 1.905 176.497 174.600 -0.013 0.000 1.290 92 S CA 0.202 58.412 58.200 0.017 0.000 1.069 92 S CB 0.782 64.016 63.200 0.056 0.000 0.846 92 S HN 0.513 nan 8.310 nan 0.000 0.495 93 A N 5.405 128.206 122.820 -0.032 0.000 1.948 93 A HA -0.105 4.215 4.320 -0.001 0.000 0.220 93 A C 1.937 179.482 177.584 -0.065 0.000 1.177 93 A CA 1.499 53.512 52.037 -0.040 0.000 0.636 93 A CB -0.632 18.343 19.000 -0.041 0.000 0.815 93 A HN 0.800 nan 8.150 nan 0.000 0.449 94 L N -0.532 120.617 121.223 -0.123 0.000 2.127 94 L HA -0.179 4.160 4.340 -0.001 0.000 0.211 94 L C 2.292 179.105 176.870 -0.095 0.000 1.089 94 L CA 1.557 56.289 54.840 -0.179 0.000 0.757 94 L CB -0.376 41.421 42.059 -0.437 0.000 0.899 94 L HN 0.440 nan 8.230 nan 0.000 0.434 95 I N -1.426 119.121 120.570 -0.039 0.000 2.494 95 I HA -0.158 4.011 4.170 -0.001 0.000 0.250 95 I C 1.847 177.959 176.117 -0.009 0.000 1.112 95 I CA 0.909 62.211 61.300 0.004 0.000 1.438 95 I CB -0.317 37.709 38.000 0.044 0.000 1.111 95 I HN 0.267 nan 8.210 nan 0.000 0.431 96 N N 0.895 119.588 118.700 -0.012 0.000 2.244 96 N HA -0.157 4.582 4.740 -0.001 0.000 0.183 96 N C 0.875 176.377 175.510 -0.013 0.000 1.016 96 N CA 1.019 54.063 53.050 -0.010 0.000 0.866 96 N CB 0.049 38.531 38.487 -0.008 0.000 0.980 96 N HN 0.269 nan 8.380 nan 0.000 0.430 97 D N 0.606 120.994 120.400 -0.021 0.000 2.349 97 D HA -0.027 4.612 4.640 -0.001 0.000 0.215 97 D C 0.208 176.496 176.300 -0.020 0.000 1.016 97 D CA 0.426 54.414 54.000 -0.020 0.000 0.870 97 D CB 0.151 40.936 40.800 -0.026 0.000 0.917 97 D HN 0.001 nan 8.370 nan 0.000 0.524 98 K N 0.822 121.208 120.400 -0.024 0.000 3.239 98 K HA -0.210 4.109 4.320 -0.001 0.000 0.270 98 K C 0.252 176.833 176.600 -0.032 0.000 1.049 98 K CA 0.190 56.462 56.287 -0.025 0.000 0.769 98 K CB -1.125 31.367 32.500 -0.014 0.000 1.305 98 K HN 0.305 nan 8.250 nan 0.000 0.469 99 R N -1.038 119.435 120.500 -0.046 0.000 2.308 99 R HA 0.165 4.504 4.340 -0.001 0.000 0.202 99 R C 0.781 177.048 176.300 -0.055 0.000 0.898 99 R CA 0.743 56.815 56.100 -0.047 0.000 1.046 99 R CB 0.708 30.971 30.300 -0.062 0.000 1.026 99 R HN 0.292 nan 8.270 nan 0.000 0.512 100 A N 1.492 124.276 122.820 -0.060 0.000 2.340 100 A HA 0.671 4.990 4.320 -0.001 0.000 0.331 100 A C -0.564 176.949 177.584 -0.118 0.000 1.140 100 A CA -0.674 51.340 52.037 -0.038 0.000 0.801 100 A CB 1.149 20.196 19.000 0.079 0.000 1.234 100 A HN -0.016 nan 8.150 nan 0.000 0.469 101 R N 1.013 121.367 120.500 -0.242 0.000 2.574 101 R HA 0.542 4.882 4.340 -0.001 0.000 0.288 101 R C -1.324 174.652 176.300 -0.539 0.000 1.004 101 R CA -0.365 55.394 56.100 -0.567 0.000 0.895 101 R CB 1.816 31.422 30.300 -1.157 0.000 1.191 101 R HN 0.721 nan 8.270 nan 0.000 0.444 102 T N 1.431 115.784 114.554 -0.335 0.000 2.794 102 T HA 0.633 4.982 4.350 -0.001 0.000 0.280 102 T C -0.441 174.363 174.700 0.174 0.000 0.987 102 T CA -0.481 61.591 62.100 -0.046 0.000 0.993 102 T CB 1.638 70.510 68.868 0.006 0.000 0.939 102 T HN 0.601 nan 8.240 nan 0.000 0.449 103 A N 3.110 126.146 122.820 0.360 0.000 2.331 103 A HA 0.580 4.900 4.320 -0.001 0.000 0.320 103 A C -0.072 177.678 177.584 0.276 0.000 1.138 103 A CA -0.755 51.522 52.037 0.401 0.000 0.790 103 A CB 0.938 20.158 19.000 0.366 0.000 1.206 103 A HN 0.783 nan 8.150 nan 0.000 0.470 104 Q N 1.571 121.507 119.800 0.227 0.000 2.297 104 Q HA 0.420 4.759 4.340 -0.001 0.000 0.267 104 Q C -0.014 176.042 176.000 0.093 0.000 1.006 104 Q CA 0.349 56.224 55.803 0.119 0.000 0.896 104 Q CB 0.475 29.163 28.738 -0.083 0.000 1.186 104 Q HN 0.843 nan 8.270 nan 0.000 0.392 105 T N 0.673 115.261 114.554 0.056 0.000 2.901 105 T HA 0.567 4.916 4.350 -0.001 0.000 0.293 105 T C -2.665 171.957 174.700 -0.130 0.000 1.084 105 T CA -2.067 60.051 62.100 0.031 0.000 1.008 105 T CB 1.805 70.740 68.868 0.113 0.000 1.170 105 T HN 0.467 nan 8.240 nan 0.000 0.509 106 P HA 0.393 nan 4.420 nan 0.000 0.249 106 P C 0.705 177.934 177.300 -0.119 0.000 1.737 106 P CA 0.675 63.622 63.100 -0.256 0.000 1.128 106 P CB -0.680 30.774 31.700 -0.411 0.000 1.942 107 G N 1.942 110.704 108.800 -0.063 0.000 2.710 107 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.668 107 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.668 107 G C 0.795 175.692 174.900 -0.006 0.000 1.320 107 G CA -0.510 44.575 45.100 -0.025 0.000 0.860 107 G HN 0.374 nan 8.290 nan 0.000 0.538 108 G N -1.245 107.543 108.800 -0.021 0.000 2.404 108 G HA2 0.096 4.055 3.960 -0.001 0.000 0.215 108 G HA3 0.096 4.055 3.960 -0.001 0.000 0.215 108 G C 1.928 176.853 174.900 0.041 0.000 1.174 108 G CA 2.444 47.534 45.100 -0.016 0.000 0.780 108 G HN 1.418 nan 8.290 nan 0.000 0.537 109 T N 1.176 115.770 114.554 0.067 0.000 2.699 109 T HA -0.127 4.222 4.350 -0.001 0.000 0.268 109 T C 2.443 177.187 174.700 0.074 0.000 1.036 109 T CA 1.598 63.785 62.100 0.144 0.000 1.147 109 T CB -0.621 68.354 68.868 0.178 0.000 0.862 109 T HN 0.363 nan 8.240 nan 0.000 0.446 110 G N 0.602 109.427 108.800 0.042 0.000 2.443 110 G HA2 0.077 4.037 3.960 -0.001 0.000 0.219 110 G HA3 0.077 4.037 3.960 -0.001 0.000 0.219 110 G C 1.705 176.657 174.900 0.087 0.000 1.131 110 G CA 0.755 45.881 45.100 0.043 0.000 0.775 110 G HN 0.606 nan 8.290 nan 0.000 0.547 111 A N 0.017 122.885 122.820 0.081 0.000 1.970 111 A HA 0.272 4.592 4.320 -0.001 0.000 0.216 111 A C 2.240 179.887 177.584 0.105 0.000 1.170 111 A CA 0.813 52.913 52.037 0.106 0.000 0.645 111 A CB -0.223 18.837 19.000 0.100 0.000 0.816 111 A HN 0.282 nan 8.150 nan 0.000 0.447 112 L N -0.250 121.020 121.223 0.079 0.000 1.988 112 L HA -0.081 4.258 4.340 -0.001 0.000 0.207 112 L C 2.497 179.331 176.870 -0.060 0.000 1.071 112 L CA 2.157 57.010 54.840 0.022 0.000 0.744 112 L CB -0.901 41.170 42.059 0.020 0.000 0.893 112 L HN 0.416 nan 8.230 nan 0.000 0.433 113 R N -0.636 119.830 120.500 -0.056 0.000 2.096 113 R HA -0.141 4.199 4.340 -0.001 0.000 0.240 113 R C 2.136 178.469 176.300 0.055 0.000 1.139 113 R CA 1.929 58.009 56.100 -0.034 0.000 0.952 113 R CB -1.095 29.207 30.300 0.002 0.000 0.854 113 R HN 0.233 nan 8.270 nan 0.000 0.436 114 V N 0.601 120.577 119.914 0.102 0.000 2.490 114 V HA -0.192 3.927 4.120 -0.001 0.000 0.250 114 V C 2.263 178.454 176.094 0.163 0.000 1.061 114 V CA 1.838 64.215 62.300 0.128 0.000 1.064 114 V CB -0.731 31.180 31.823 0.146 0.000 0.670 114 V HN 0.554 nan 8.190 nan 0.000 0.461 115 A N -0.271 122.652 122.820 0.173 0.000 1.897 115 A HA -0.008 4.312 4.320 -0.001 0.000 0.215 115 A C 2.436 180.210 177.584 0.318 0.000 1.181 115 A CA 1.718 53.908 52.037 0.255 0.000 0.620 115 A CB -0.730 18.420 19.000 0.250 0.000 0.821 115 A HN 0.534 nan 8.150 nan 0.000 0.443 116 A N 0.440 123.399 122.820 0.232 0.000 1.865 116 A HA -0.234 4.085 4.320 -0.001 0.000 0.217 116 A C 1.764 179.458 177.584 0.183 0.000 1.191 116 A CA 1.947 54.124 52.037 0.233 0.000 0.623 116 A CB -0.698 18.363 19.000 0.101 0.000 0.826 116 A HN 0.483 nan 8.150 nan 0.000 0.444 117 D N -1.331 119.155 120.400 0.143 0.000 2.219 117 D HA -0.102 4.537 4.640 -0.001 0.000 0.205 117 D C 1.610 177.991 176.300 0.135 0.000 0.970 117 D CA 1.176 55.241 54.000 0.109 0.000 0.851 117 D CB -0.363 40.485 40.800 0.080 0.000 0.943 117 D HN 0.526 nan 8.370 nan 0.000 0.488 118 F N 1.575 121.560 119.950 0.059 0.000 2.146 118 F HA -0.113 4.413 4.527 -0.001 0.000 0.298 118 F C 2.041 177.885 175.800 0.073 0.000 1.096 118 F CA 1.104 59.139 58.000 0.059 0.000 1.275 118 F CB -0.284 38.762 39.000 0.076 0.000 1.008 118 F HN -0.158 nan 8.300 nan 0.000 0.480 119 L N 0.078 121.302 121.223 0.001 0.000 2.044 119 L HA -0.093 4.247 4.340 -0.001 0.000 0.205 119 L C 2.877 179.696 176.870 -0.085 0.000 1.075 119 L CA 1.068 55.851 54.840 -0.096 0.000 0.747 119 L CB -1.289 40.850 42.059 0.134 0.000 0.903 119 L HN 0.233 nan 8.230 nan 0.000 0.435 120 A N 0.079 122.901 122.820 0.003 0.000 1.940 120 A HA -0.178 4.141 4.320 -0.001 0.000 0.219 120 A C 2.140 179.700 177.584 -0.040 0.000 1.176 120 A CA 1.621 53.660 52.037 0.002 0.000 0.631 120 A CB -0.195 18.827 19.000 0.037 0.000 0.814 120 A HN 0.274 nan 8.150 nan 0.000 0.446 121 K N -0.911 119.445 120.400 -0.072 0.000 2.354 121 K HA 0.172 4.492 4.320 -0.001 0.000 0.194 121 K C 0.314 176.840 176.600 -0.123 0.000 1.038 121 K CA 0.243 56.487 56.287 -0.073 0.000 1.052 121 K CB 0.119 32.594 32.500 -0.043 0.000 0.861 121 K HN 0.464 nan 8.250 nan 0.000 0.535 122 N N 0.284 118.841 118.700 -0.238 0.000 2.159 122 N HA 0.054 4.793 4.740 -0.001 0.000 0.217 122 N C -0.354 175.005 175.510 -0.252 0.000 1.223 122 N CA 0.176 53.058 53.050 -0.281 0.000 0.896 122 N CB 1.663 39.854 38.487 -0.493 0.000 1.064 122 N HN -0.049 nan 8.380 nan 0.000 0.518 123 T N -0.795 113.636 114.554 -0.205 0.000 2.841 123 T HA 0.159 4.508 4.350 -0.001 0.000 0.296 123 T C 0.631 175.299 174.700 -0.052 0.000 1.166 123 T CA -0.398 61.633 62.100 -0.116 0.000 1.007 123 T CB 1.574 70.354 68.868 -0.148 0.000 1.253 123 T HN 0.002 nan 8.240 nan 0.000 0.511 124 S N 0.207 115.899 115.700 -0.013 0.000 2.631 124 S HA 0.170 4.639 4.470 -0.001 0.000 0.217 124 S C 0.686 175.299 174.600 0.021 0.000 0.958 124 S CA -0.324 57.880 58.200 0.007 0.000 0.920 124 S CB -0.359 62.854 63.200 0.021 0.000 0.776 124 S HN 0.430 nan 8.310 nan 0.000 0.517 125 V N 2.454 122.382 119.914 0.022 0.000 2.655 125 V HA 0.270 4.389 4.120 -0.001 0.000 0.300 125 V C 0.403 176.508 176.094 0.018 0.000 1.044 125 V CA 0.251 62.572 62.300 0.035 0.000 1.095 125 V CB 0.986 32.837 31.823 0.046 0.000 0.952 125 V HN 0.464 nan 8.190 nan 0.000 0.485 134 W N 6.245 127.378 121.300 -0.279 0.000 2.345 134 W HA 0.623 5.282 4.660 -0.001 0.000 0.308 134 W C 0.287 176.755 176.519 -0.084 0.000 1.273 134 W CA 0.165 57.414 57.345 -0.160 0.000 1.243 134 W CB 1.632 30.948 29.460 -0.240 0.000 1.260 134 W HN 0.706 nan 8.180 nan 0.000 0.509 135 V N 1.364 121.289 119.914 0.019 0.000 3.001 135 V HA 0.731 4.851 4.120 -0.001 0.000 0.314 135 V C 0.204 175.987 176.094 -0.518 0.000 1.099 135 V CA -1.179 61.045 62.300 -0.127 0.000 0.989 135 V CB 1.274 33.015 31.823 -0.137 0.000 1.040 135 V HN 0.514 nan 8.190 nan 0.000 0.434 136 S N 2.288 117.486 115.700 -0.837 0.000 2.608 136 S HA 0.322 4.792 4.470 -0.001 0.000 0.261 136 S C 0.003 174.350 174.600 -0.421 0.000 1.314 136 S CA -0.357 57.175 58.200 -1.112 0.000 0.992 136 S CB 0.526 63.178 63.200 -0.913 0.000 0.935 136 S HN 1.072 nan 8.310 nan 0.000 0.564 137 N N 2.337 120.882 118.700 -0.259 0.000 2.518 137 N HA 0.461 5.200 4.740 -0.001 0.000 0.254 137 N C -2.754 172.815 175.510 0.099 0.000 0.979 137 N CA -1.809 51.223 53.050 -0.029 0.000 0.930 137 N CB 1.521 40.024 38.487 0.026 0.000 1.152 137 N HN 0.486 nan 8.380 nan 0.000 0.505 138 P HA 0.356 nan 4.420 nan 0.000 0.284 138 P C -0.607 176.733 177.300 0.066 0.000 1.292 138 P CA -0.366 62.803 63.100 0.114 0.000 0.800 138 P CB 1.677 33.508 31.700 0.218 0.000 1.188 139 S N -1.647 114.096 115.700 0.072 0.000 2.794 139 S HA 0.475 4.944 4.470 -0.001 0.000 0.299 139 S C -1.836 172.872 174.600 0.180 0.000 1.179 139 S CA -0.678 57.598 58.200 0.127 0.000 0.838 139 S CB 0.128 63.467 63.200 0.232 0.000 1.206 139 S HN 0.471 nan 8.310 nan 0.000 0.523 140 W N 4.226 125.557 121.300 0.052 0.000 2.368 140 W HA 0.377 5.036 4.660 -0.002 0.000 0.316 140 W C -1.915 174.557 176.519 -0.078 0.000 1.375 140 W CA -1.934 55.340 57.345 -0.119 0.000 1.261 140 W CB 0.234 29.517 29.460 -0.295 0.000 1.298 140 W HN 0.490 nan 8.180 nan 0.000 0.539 141 P HA -0.312 nan 4.420 nan 0.000 0.216 141 P C 1.088 178.050 177.300 -0.563 0.000 1.154 141 P CA 2.123 65.022 63.100 -0.335 0.000 0.865 141 P CB 0.147 31.708 31.700 -0.232 0.000 0.789 142 N N -1.343 116.653 118.700 -1.175 0.000 2.609 142 N HA -0.135 4.604 4.740 -0.001 0.000 0.190 142 N C 1.573 176.568 175.510 -0.858 0.000 1.157 142 N CA 0.505 52.889 53.050 -1.112 0.000 0.918 142 N CB -0.678 36.920 38.487 -1.481 0.000 0.978 142 N HN 0.334 nan 8.380 nan 0.000 0.448 143 H N -0.765 117.952 119.070 -0.588 0.000 2.363 143 H HA -0.025 4.530 4.556 -0.001 0.000 0.301 143 H C 1.947 177.308 175.328 0.055 0.000 1.074 143 H CA 1.052 57.026 56.048 -0.123 0.000 1.354 143 H CB 0.225 30.066 29.762 0.132 0.000 1.397 143 H HN 0.144 nan 8.280 nan 0.000 0.516 144 K N 0.577 121.046 120.400 0.115 0.000 2.063 144 K HA -0.144 4.176 4.320 -0.001 0.000 0.208 144 K C 2.184 178.809 176.600 0.043 0.000 1.048 144 K CA 1.661 58.000 56.287 0.088 0.000 0.928 144 K CB 0.111 32.609 32.500 -0.002 0.000 0.713 144 K HN 0.153 nan 8.250 nan 0.000 0.442 145 S N 0.588 116.250 115.700 -0.063 0.000 2.368 145 S HA -0.125 4.344 4.470 -0.001 0.000 0.224 145 S C 2.059 176.599 174.600 -0.099 0.000 1.029 145 S CA 1.385 59.532 58.200 -0.089 0.000 0.988 145 S CB -0.386 62.725 63.200 -0.147 0.000 0.838 145 S HN 0.376 nan 8.310 nan 0.000 0.462 146 V N -0.731 119.071 119.914 -0.186 0.000 2.427 146 V HA -0.064 4.055 4.120 -0.001 0.000 0.248 146 V C 1.900 177.842 176.094 -0.253 0.000 1.051 146 V CA 1.461 63.607 62.300 -0.256 0.000 1.048 146 V CB -1.317 30.276 31.823 -0.383 0.000 0.666 146 V HN 0.303 nan 8.190 nan 0.000 0.456 147 F N 1.527 121.478 119.950 0.002 0.000 2.206 147 F HA 0.067 4.593 4.527 -0.001 0.000 0.298 147 F C 2.370 178.156 175.800 -0.023 0.000 1.090 147 F CA 1.512 59.509 58.000 -0.006 0.000 1.323 147 F CB -0.931 38.053 39.000 -0.025 0.000 1.028 147 F HN 0.197 nan 8.300 nan 0.000 0.492 148 N N -0.449 118.329 118.700 0.129 0.000 2.270 148 N HA -0.097 4.643 4.740 -0.001 0.000 0.181 148 N C 1.833 177.360 175.510 0.029 0.000 1.016 148 N CA 1.059 54.142 53.050 0.055 0.000 0.870 148 N CB -0.460 38.038 38.487 0.017 0.000 0.979 148 N HN 0.040 nan 8.380 nan 0.000 0.431 149 S N -0.035 115.670 115.700 0.009 0.000 2.515 149 S HA 0.088 4.557 4.470 -0.001 0.000 0.231 149 S C 1.655 176.263 174.600 0.012 0.000 0.987 149 S CA 0.620 58.819 58.200 -0.002 0.000 0.936 149 S CB 0.055 63.242 63.200 -0.023 0.000 0.766 149 S HN 0.453 nan 8.310 nan 0.000 0.528 150 A N 0.414 123.254 122.820 0.034 0.000 2.238 150 A HA 0.528 4.848 4.320 -0.001 0.000 0.210 150 A C 1.370 178.982 177.584 0.047 0.000 1.179 150 A CA 0.511 52.576 52.037 0.048 0.000 0.827 150 A CB -0.436 18.614 19.000 0.083 0.000 0.856 150 A HN 0.808 nan 8.150 nan 0.000 0.488 151 G N -1.014 107.811 108.800 0.042 0.000 2.303 151 G HA2 -0.085 3.874 3.960 -0.001 0.000 0.260 151 G HA3 -0.085 3.874 3.960 -0.001 0.000 0.260 151 G C -0.419 174.498 174.900 0.028 0.000 1.106 151 G CA 0.283 45.400 45.100 0.027 0.000 0.900 151 G HN 0.351 nan 8.290 nan 0.000 0.495 155 V N 2.812 122.603 119.914 -0.206 0.000 2.398 155 V HA 0.719 4.838 4.120 -0.001 0.000 0.286 155 V C -0.515 175.358 176.094 -0.368 0.000 1.026 155 V CA -0.544 61.578 62.300 -0.297 0.000 0.868 155 V CB 1.334 33.052 31.823 -0.175 0.000 0.982 155 V HN 0.513 nan 8.190 nan 0.000 0.443 156 R N 3.684 123.808 120.500 -0.627 0.000 2.643 156 R HA 0.640 4.979 4.340 -0.001 0.000 0.272 156 R C -0.753 175.256 176.300 -0.485 0.000 0.995 156 R CA -0.561 55.067 56.100 -0.787 0.000 1.032 156 R CB 1.995 31.213 30.300 -1.804 0.000 1.126 156 R HN 0.878 nan 8.270 nan 0.000 0.505 157 E N 1.079 121.162 120.200 -0.194 0.000 2.187 157 E HA 0.246 4.596 4.350 -0.001 0.000 0.268 157 E C -1.109 175.681 176.600 0.316 0.000 0.896 157 E CA -0.596 55.818 56.400 0.024 0.000 0.766 157 E CB 1.543 31.226 29.700 -0.028 0.000 1.142 157 E HN 0.397 nan 8.360 nan 0.000 0.408 158 Y N 0.865 121.315 120.300 0.251 0.000 2.432 158 Y HA 0.771 5.321 4.550 -0.001 0.000 0.322 158 Y C 0.123 176.108 175.900 0.142 0.000 1.246 158 Y CA -1.470 56.745 58.100 0.192 0.000 1.268 158 Y CB 0.548 39.054 38.460 0.076 0.000 1.276 158 Y HN 0.446 nan 8.280 nan 0.000 0.499 159 A N 1.184 124.173 122.820 0.281 0.000 2.313 159 A HA 0.446 4.765 4.320 -0.001 0.000 0.261 159 A C -0.627 177.156 177.584 0.332 0.000 1.090 159 A CA 0.210 52.371 52.037 0.208 0.000 0.807 159 A CB 0.083 19.168 19.000 0.142 0.000 1.055 159 A HN 1.060 nan 8.150 nan 0.000 0.492 160 Y N -1.330 119.023 120.300 0.088 0.000 3.004 160 Y HA 0.182 4.731 4.550 -0.001 0.000 0.236 160 Y C -0.450 175.519 175.900 0.114 0.000 1.097 160 Y CA 0.196 58.353 58.100 0.094 0.000 1.351 160 Y CB 0.030 38.482 38.460 -0.013 0.000 1.406 160 Y HN 0.707 nan 8.280 nan 0.000 0.460 161 Y N 2.515 122.882 120.300 0.111 0.000 2.420 161 Y HA 0.529 5.078 4.550 -0.001 0.000 0.334 161 Y C -0.931 174.978 175.900 0.015 0.000 1.094 161 Y CA -1.279 56.841 58.100 0.033 0.000 1.126 161 Y CB 1.194 39.762 38.460 0.181 0.000 1.217 161 Y HN 0.121 nan 8.280 nan 0.000 0.462 162 D N 4.234 124.169 120.400 -0.775 0.000 2.443 162 D HA 0.325 4.964 4.640 -0.001 0.000 0.221 162 D C 0.468 176.095 176.300 -1.122 0.000 1.097 162 D CA 0.147 53.727 54.000 -0.701 0.000 0.865 162 D CB 1.324 41.885 40.800 -0.399 0.000 1.034 162 D HN 0.803 nan 8.370 nan 0.000 0.511 163 A N 4.036 126.344 122.820 -0.853 0.000 2.070 163 A HA -0.145 4.175 4.320 -0.001 0.000 0.220 163 A C 1.782 179.076 177.584 -0.484 0.000 1.159 163 A CA 1.177 52.898 52.037 -0.526 0.000 0.656 163 A CB -0.153 18.742 19.000 -0.174 0.000 0.800 163 A HN 0.662 nan 8.150 nan 0.000 0.453 164 E N -0.260 119.653 120.200 -0.480 0.000 2.014 164 E HA -0.073 4.276 4.350 -0.001 0.000 0.190 164 E C 1.292 177.504 176.600 -0.647 0.000 0.980 164 E CA 0.975 57.105 56.400 -0.450 0.000 0.807 164 E CB -0.188 29.340 29.700 -0.287 0.000 0.770 164 E HN 0.579 nan 8.360 nan 0.000 0.451 165 N N 0.188 118.571 118.700 -0.529 0.000 2.412 165 N HA -0.020 4.719 4.740 -0.001 0.000 0.184 165 N C -0.785 174.521 175.510 -0.341 0.000 1.101 165 N CA 0.191 52.995 53.050 -0.410 0.000 0.881 165 N CB 0.251 38.604 38.487 -0.223 0.000 0.969 165 N HN 0.250 nan 8.380 nan 0.000 0.459 166 H N -0.024 118.883 119.070 -0.273 0.000 2.794 166 H HA -0.151 4.404 4.556 -0.001 0.000 0.334 166 H C -0.084 175.267 175.328 0.039 0.000 1.154 166 H CA 0.625 56.590 56.048 -0.137 0.000 1.129 166 H CB -1.699 27.701 29.762 -0.604 0.000 1.600 166 H HN 0.301 nan 8.280 nan 0.000 0.410 167 T N -2.069 112.535 114.554 0.083 0.000 2.648 167 T HA 0.424 4.773 4.350 -0.001 0.000 0.304 167 T C -0.614 174.079 174.700 -0.011 0.000 1.312 167 T CA -1.258 60.876 62.100 0.057 0.000 1.023 167 T CB 1.773 70.625 68.868 -0.025 0.000 1.612 167 T HN 0.222 nan 8.240 nan 0.000 0.487 168 L N 2.872 124.018 121.223 -0.129 0.000 2.268 168 L HA 0.389 4.728 4.340 -0.001 0.000 0.289 168 L C -0.743 176.019 176.870 -0.180 0.000 1.064 168 L CA -0.386 54.253 54.840 -0.335 0.000 0.824 168 L CB 0.220 42.036 42.059 -0.404 0.000 1.202 168 L HN 0.883 nan 8.230 nan 0.000 0.433 169 D N 3.876 124.197 120.400 -0.132 0.000 2.373 169 D HA -0.020 4.619 4.640 -0.001 0.000 0.227 169 D C 0.675 176.996 176.300 0.034 0.000 1.091 169 D CA -0.530 53.449 54.000 -0.034 0.000 0.840 169 D CB 1.329 42.092 40.800 -0.061 0.000 1.060 169 D HN 0.399 nan 8.370 nan 0.000 0.502 170 F N 3.011 122.895 119.950 -0.110 0.000 2.134 170 F HA -0.172 4.354 4.527 -0.001 0.000 0.299 170 F C 1.551 177.335 175.800 -0.028 0.000 1.097 170 F CA 1.235 59.189 58.000 -0.076 0.000 1.264 170 F CB 0.013 38.968 39.000 -0.075 0.000 1.001 170 F HN 0.344 nan 8.300 nan 0.000 0.479 171 D N 0.279 120.671 120.400 -0.013 0.000 2.087 171 D HA -0.212 4.427 4.640 -0.001 0.000 0.192 171 D C 2.320 178.564 176.300 -0.093 0.000 0.993 171 D CA 1.770 55.717 54.000 -0.088 0.000 0.828 171 D CB -0.695 40.090 40.800 -0.024 0.000 0.968 171 D HN 0.343 nan 8.370 nan 0.000 0.448 172 A N 0.996 123.792 122.820 -0.041 0.000 2.070 172 A HA -0.147 4.172 4.320 -0.001 0.000 0.220 172 A C 2.175 179.762 177.584 0.004 0.000 1.159 172 A CA 1.027 53.054 52.037 -0.017 0.000 0.656 172 A CB -0.509 18.493 19.000 0.003 0.000 0.800 172 A HN 0.275 nan 8.150 nan 0.000 0.453 173 L N -0.974 120.250 121.223 0.000 0.000 2.072 173 L HA 0.100 4.439 4.340 -0.001 0.000 0.205 173 L C 2.045 178.874 176.870 -0.069 0.000 1.079 173 L CA 1.877 56.763 54.840 0.076 0.000 0.752 173 L CB -0.468 41.693 42.059 0.170 0.000 0.906 173 L HN 0.314 nan 8.230 nan 0.000 0.436 174 I N -0.282 120.154 120.570 -0.223 0.000 2.761 174 I HA -0.145 4.024 4.170 -0.001 0.000 0.261 174 I C 1.673 177.713 176.117 -0.129 0.000 1.198 174 I CA 0.654 61.812 61.300 -0.236 0.000 1.482 174 I CB -0.190 37.540 38.000 -0.450 0.000 1.100 174 I HN 0.389 nan 8.210 nan 0.000 0.445 175 N N 0.236 118.872 118.700 -0.106 0.000 2.300 175 N HA -0.102 4.637 4.740 -0.001 0.000 0.179 175 N C 1.981 177.455 175.510 -0.060 0.000 1.016 175 N CA 1.552 54.562 53.050 -0.067 0.000 0.876 175 N CB -0.205 38.253 38.487 -0.048 0.000 0.979 175 N HN 0.389 nan 8.380 nan 0.000 0.432 176 S N 0.208 115.877 115.700 -0.052 0.000 2.461 176 S HA 0.086 4.556 4.470 -0.001 0.000 0.228 176 S C 1.601 176.061 174.600 -0.232 0.000 1.005 176 S CA 0.259 58.429 58.200 -0.050 0.000 0.942 176 S CB -0.295 62.946 63.200 0.070 0.000 0.776 176 S HN 0.186 nan 8.310 nan 0.000 0.514 177 L N 1.768 122.830 121.223 -0.268 0.000 2.672 177 L HA 0.262 4.601 4.340 -0.001 0.000 0.236 177 L C 0.392 177.169 176.870 -0.155 0.000 1.186 177 L CA -0.121 54.438 54.840 -0.468 0.000 0.977 177 L CB -0.512 41.238 42.059 -0.516 0.000 1.203 177 L HN 0.350 nan 8.230 nan 0.000 0.448 178 N N 0.223 118.852 118.700 -0.117 0.000 2.489 178 N HA 0.090 4.829 4.740 -0.001 0.000 0.284 178 N C 0.631 176.111 175.510 -0.050 0.000 1.158 178 N CA -0.122 52.916 53.050 -0.020 0.000 0.965 178 N CB 1.901 40.375 38.487 -0.022 0.000 1.195 178 N HN 0.060 nan 8.380 nan 0.000 0.506 179 E N 1.761 121.969 120.200 0.013 0.000 3.437 179 E HA -0.383 3.966 4.350 -0.001 0.000 0.407 179 E C -0.297 176.340 176.600 0.061 0.000 1.489 179 E CA 2.398 58.819 56.400 0.036 0.000 1.375 179 E CB -1.470 28.253 29.700 0.038 0.000 1.472 179 E HN 0.942 nan 8.360 nan 0.000 0.418 180 A N 1.422 124.218 122.820 -0.040 0.000 2.261 180 A HA -0.278 4.041 4.320 -0.001 0.000 0.282 180 A C 0.348 178.050 177.584 0.196 0.000 1.403 180 A CA 1.796 53.743 52.037 -0.151 0.000 0.753 180 A CB -1.972 16.452 19.000 -0.961 0.000 1.125 180 A HN 0.519 nan 8.150 nan 0.000 0.358 181 Q N -0.773 119.155 119.800 0.214 0.000 2.579 181 Q HA 0.120 4.460 4.340 -0.001 0.000 0.390 181 Q C 0.741 176.889 176.000 0.248 0.000 1.327 181 Q CA 0.689 56.612 55.803 0.199 0.000 1.085 181 Q CB -0.056 28.779 28.738 0.161 0.000 1.226 181 Q HN 1.778 nan 8.270 nan 0.000 0.471 182 A N 1.176 124.087 122.820 0.151 0.000 2.520 182 A HA 0.417 4.736 4.320 -0.001 0.000 0.245 182 A C 1.300 178.979 177.584 0.158 0.000 1.072 182 A CA 0.549 52.665 52.037 0.130 0.000 0.761 182 A CB -0.407 18.622 19.000 0.047 0.000 1.004 182 A HN 1.313 nan 8.150 nan 0.000 0.499 183 G N 2.118 111.034 108.800 0.194 0.000 2.132 183 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.234 183 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.234 183 G C -0.203 174.810 174.900 0.188 0.000 0.989 183 G CA 0.256 45.459 45.100 0.171 0.000 0.676 183 G HN 0.832 nan 8.290 nan 0.000 0.522 184 D N -0.365 120.192 120.400 0.262 0.000 2.264 184 D HA 0.523 5.162 4.640 -0.001 0.000 0.249 184 D C 0.539 176.964 176.300 0.208 0.000 1.070 184 D CA -0.227 53.922 54.000 0.248 0.000 0.912 184 D CB 1.801 42.811 40.800 0.349 0.000 1.193 184 D HN 0.065 nan 8.370 nan 0.000 0.427 185 V N 2.348 122.331 119.914 0.116 0.000 2.432 185 V HA 0.229 4.348 4.120 -0.001 0.000 0.275 185 V C 0.029 176.101 176.094 -0.037 0.000 1.043 185 V CA -0.535 61.793 62.300 0.047 0.000 0.925 185 V CB 1.561 33.367 31.823 -0.029 0.000 0.985 185 V HN 0.231 nan 8.190 nan 0.000 0.466 186 V N 6.737 126.575 119.914 -0.126 0.000 2.398 186 V HA 0.415 4.535 4.120 -0.001 0.000 0.286 186 V C -0.122 175.670 176.094 -0.504 0.000 1.026 186 V CA -0.562 61.502 62.300 -0.393 0.000 0.868 186 V CB 1.678 33.065 31.823 -0.726 0.000 0.982 186 V HN 0.691 nan 8.190 nan 0.000 0.443 187 L N 5.681 126.633 121.223 -0.452 0.000 2.260 187 L HA 0.565 4.905 4.340 -0.001 0.000 0.289 187 L C -1.180 175.393 176.870 -0.494 0.000 1.057 187 L CA -0.129 54.474 54.840 -0.394 0.000 0.811 187 L CB 0.421 42.333 42.059 -0.246 0.000 1.184 187 L HN 0.494 nan 8.230 nan 0.000 0.429 188 F N 2.775 122.577 119.950 -0.246 0.000 2.427 188 F HA 0.326 4.852 4.527 -0.001 0.000 0.346 188 F C 0.175 175.949 175.800 -0.045 0.000 1.120 188 F CA -0.688 57.205 58.000 -0.178 0.000 1.033 188 F CB 0.848 39.475 39.000 -0.622 0.000 1.126 188 F HN 0.399 nan 8.300 nan 0.000 0.462 189 H N 1.820 121.032 119.070 0.237 0.000 2.955 189 H HA 0.200 4.755 4.556 -0.001 0.000 0.290 189 H C 1.277 176.778 175.328 0.289 0.000 1.047 189 H CA -0.122 56.046 56.048 0.200 0.000 1.484 189 H CB 0.847 30.712 29.762 0.172 0.000 1.501 189 H HN 0.833 nan 8.280 nan 0.000 0.521 190 G N 2.167 111.015 108.800 0.080 0.000 2.443 190 G HA2 -0.051 3.909 3.960 -0.001 0.000 0.219 190 G HA3 -0.051 3.909 3.960 -0.001 0.000 0.219 190 G C 0.205 175.075 174.900 -0.050 0.000 1.131 190 G CA 0.905 45.820 45.100 -0.309 0.000 0.775 190 G HN 0.799 nan 8.290 nan 0.000 0.547 191 C N -4.764 114.627 119.300 0.152 0.000 3.292 191 C HA 0.494 4.953 4.460 -0.001 0.000 0.338 191 C C 0.263 175.440 174.990 0.311 0.000 1.323 191 C CA -0.966 58.247 59.018 0.325 0.000 1.232 191 C CB 0.621 28.565 27.740 0.340 0.000 1.517 191 C HN 0.813 nan 8.230 nan 0.000 0.470 192 C N 2.523 121.973 119.300 0.250 0.000 4.067 192 C HA -0.124 4.336 4.460 -0.001 0.000 0.305 192 C C 0.507 175.559 174.990 0.104 0.000 1.305 192 C CA 1.113 60.190 59.018 0.099 0.000 2.111 192 C CB -3.268 24.418 27.740 -0.090 0.000 1.339 192 C HN 1.319 nan 8.230 nan 0.000 0.668 193 H N 1.943 121.104 119.070 0.152 0.000 3.237 193 H HA 0.027 4.582 4.556 -0.001 0.000 0.270 193 H C 0.529 175.883 175.328 0.043 0.000 0.900 193 H CA 1.261 57.377 56.048 0.113 0.000 1.415 193 H CB 0.418 30.166 29.762 -0.022 0.000 1.484 193 H HN 0.705 nan 8.280 nan 0.000 0.540 194 N N 7.628 126.223 118.700 -0.175 0.000 2.414 194 N HA 0.115 4.854 4.740 -0.001 0.000 0.256 194 N C -2.012 173.301 175.510 -0.328 0.000 1.029 194 N CA -2.194 50.744 53.050 -0.186 0.000 0.948 194 N CB 1.287 39.717 38.487 -0.095 0.000 1.102 194 N HN 0.401 nan 8.380 nan 0.000 0.496 195 P HA 0.096 nan 4.420 nan 0.000 0.272 195 P C 0.576 177.615 177.300 -0.435 0.000 1.276 195 P CA 0.354 63.192 63.100 -0.435 0.000 0.871 195 P CB 0.338 31.658 31.700 -0.633 0.000 1.313 196 T N -4.626 109.826 114.554 -0.171 0.000 3.067 196 T HA 0.198 4.547 4.350 -0.001 0.000 0.261 196 T C 1.722 176.411 174.700 -0.018 0.000 1.110 196 T CA 1.019 62.944 62.100 -0.293 0.000 1.113 196 T CB -1.230 67.470 68.868 -0.279 0.000 0.917 196 T HN 0.156 nan 8.240 nan 0.000 0.499 197 G N 1.422 110.284 108.800 0.102 0.000 2.175 197 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.265 197 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.265 197 G C 0.046 175.046 174.900 0.167 0.000 0.979 197 G CA 0.434 45.612 45.100 0.130 0.000 0.663 197 G HN 0.681 nan 8.290 nan 0.000 0.533 198 I N 1.230 121.905 120.570 0.176 0.000 2.353 198 I HA 0.437 4.606 4.170 -0.001 0.000 0.293 198 I C -0.609 175.634 176.117 0.210 0.000 0.992 198 I CA -0.650 60.744 61.300 0.157 0.000 1.268 198 I CB 1.278 39.343 38.000 0.110 0.000 1.387 198 I HN -0.087 nan 8.210 nan 0.000 0.478 199 D N 6.964 127.462 120.400 0.164 0.000 2.575 199 D HA 0.414 5.053 4.640 -0.001 0.000 0.236 199 D C -2.415 173.884 176.300 -0.002 0.000 1.075 199 D CA -1.384 52.734 54.000 0.196 0.000 0.860 199 D CB 1.648 42.618 40.800 0.283 0.000 1.475 199 D HN 0.147 nan 8.370 nan 0.000 0.474 200 P HA 0.065 nan 4.420 nan 0.000 0.267 200 P C 0.163 177.247 177.300 -0.360 0.000 1.200 200 P CA -0.099 62.668 63.100 -0.555 0.000 0.772 200 P CB 0.283 31.227 31.700 -1.261 0.000 0.855 201 T N -0.296 114.089 114.554 -0.281 0.000 2.754 201 T HA 0.085 4.434 4.350 -0.001 0.000 0.286 201 T C 1.130 175.846 174.700 0.028 0.000 0.997 201 T CA -0.781 61.270 62.100 -0.082 0.000 0.982 201 T CB 0.287 69.097 68.868 -0.097 0.000 1.027 201 T HN 0.253 nan 8.240 nan 0.000 0.529 202 L N -0.011 121.301 121.223 0.148 0.000 2.362 202 L HA 0.005 4.344 4.340 -0.001 0.000 0.219 202 L C 2.134 179.087 176.870 0.140 0.000 1.134 202 L CA 1.657 56.639 54.840 0.236 0.000 0.807 202 L CB -0.940 41.224 42.059 0.174 0.000 0.927 202 L HN 0.809 nan 8.230 nan 0.000 0.447 203 E N -0.693 119.526 120.200 0.031 0.000 2.060 203 E HA -0.187 4.162 4.350 -0.001 0.000 0.189 203 E C 2.015 178.593 176.600 -0.037 0.000 0.974 203 E CA 0.738 57.138 56.400 -0.000 0.000 0.808 203 E CB 0.085 29.763 29.700 -0.037 0.000 0.768 203 E HN 0.616 nan 8.360 nan 0.000 0.453 204 Q N -0.109 119.567 119.800 -0.206 0.000 2.061 204 Q HA -0.195 4.144 4.340 -0.001 0.000 0.204 204 Q C 1.939 177.904 176.000 -0.057 0.000 0.984 204 Q CA 1.565 57.126 55.803 -0.403 0.000 0.846 204 Q CB -0.264 27.959 28.738 -0.858 0.000 0.902 204 Q HN 0.393 nan 8.270 nan 0.000 0.421 205 W N 1.267 122.606 121.300 0.064 0.000 2.338 205 W HA -0.211 4.448 4.660 -0.001 0.000 0.304 205 W C 2.485 179.062 176.519 0.096 0.000 1.212 205 W CA 0.949 58.400 57.345 0.176 0.000 1.264 205 W CB -0.067 29.522 29.460 0.216 0.000 1.142 205 W HN 0.246 nan 8.180 nan 0.000 0.512 206 Q N -0.552 119.415 119.800 0.278 0.000 2.135 206 Q HA -0.189 4.150 4.340 -0.001 0.000 0.204 206 Q C 2.050 178.093 176.000 0.072 0.000 0.981 206 Q CA 2.484 58.363 55.803 0.127 0.000 0.856 206 Q CB -0.380 28.419 28.738 0.102 0.000 0.902 206 Q HN 0.190 nan 8.270 nan 0.000 0.425 207 T N 0.761 115.393 114.554 0.131 0.000 2.674 207 T HA -0.114 4.235 4.350 -0.001 0.000 0.265 207 T C 1.717 176.502 174.700 0.142 0.000 1.039 207 T CA 1.010 63.206 62.100 0.160 0.000 1.150 207 T CB -0.255 68.805 68.868 0.319 0.000 0.864 207 T HN 0.208 nan 8.240 nan 0.000 0.427 208 L N 0.783 122.139 121.223 0.223 0.000 2.187 208 L HA -0.095 4.244 4.340 -0.001 0.000 0.213 208 L C 2.902 179.701 176.870 -0.117 0.000 1.100 208 L CA 0.966 55.941 54.840 0.225 0.000 0.765 208 L CB -0.604 41.686 42.059 0.386 0.000 0.904 208 L HN 0.259 nan 8.230 nan 0.000 0.437 209 A N -0.763 121.771 122.820 -0.476 0.000 1.930 209 A HA -0.194 4.126 4.320 -0.001 0.000 0.215 209 A C 2.233 179.697 177.584 -0.201 0.000 1.176 209 A CA 1.138 52.713 52.037 -0.770 0.000 0.632 209 A CB -0.274 18.351 19.000 -0.624 0.000 0.819 209 A HN 0.373 nan 8.150 nan 0.000 0.445 210 Q N -1.035 118.696 119.800 -0.116 0.000 2.016 210 Q HA -0.094 4.246 4.340 -0.001 0.000 0.200 210 Q C 2.030 177.971 176.000 -0.098 0.000 0.978 210 Q CA 1.538 57.295 55.803 -0.077 0.000 0.833 210 Q CB -0.251 28.464 28.738 -0.039 0.000 0.895 210 Q HN 0.555 nan 8.270 nan 0.000 0.427 211 L N -0.093 121.087 121.223 -0.072 0.000 2.131 211 L HA -0.161 4.178 4.340 -0.001 0.000 0.210 211 L C 2.248 178.933 176.870 -0.308 0.000 1.092 211 L CA 1.659 56.416 54.840 -0.139 0.000 0.759 211 L CB -0.542 41.499 42.059 -0.030 0.000 0.903 211 L HN 0.122 nan 8.230 nan 0.000 0.435 212 S N -1.330 114.317 115.700 -0.088 0.000 2.383 212 S HA -0.132 4.338 4.470 -0.001 0.000 0.227 212 S C 1.935 176.467 174.600 -0.114 0.000 1.026 212 S CA 1.431 59.657 58.200 0.043 0.000 0.981 212 S CB -0.388 63.142 63.200 0.549 0.000 0.818 212 S HN 0.465 nan 8.310 nan 0.000 0.472 213 V N -0.382 119.419 119.914 -0.187 0.000 2.719 213 V HA 0.072 4.191 4.120 -0.001 0.000 0.252 213 V C 2.287 178.231 176.094 -0.251 0.000 1.065 213 V CA 1.601 63.723 62.300 -0.296 0.000 1.086 213 V CB -0.871 30.748 31.823 -0.341 0.000 0.700 213 V HN 0.427 nan 8.190 nan 0.000 0.467 214 E N 1.252 121.298 120.200 -0.257 0.000 2.031 214 E HA -0.279 4.070 4.350 -0.001 0.000 0.193 214 E C 2.131 178.552 176.600 -0.298 0.000 0.994 214 E CA 1.721 57.979 56.400 -0.236 0.000 0.800 214 E CB -0.003 29.570 29.700 -0.211 0.000 0.752 214 E HN 0.536 nan 8.360 nan 0.000 0.447 215 K N -0.836 119.264 120.400 -0.501 0.000 2.217 215 K HA 0.002 4.322 4.320 -0.001 0.000 0.202 215 K C 0.951 177.231 176.600 -0.533 0.000 1.051 215 K CA 0.898 56.788 56.287 -0.661 0.000 0.952 215 K CB -0.012 31.645 32.500 -1.404 0.000 0.736 215 K HN 0.354 nan 8.250 nan 0.000 0.453 216 G N -0.165 108.389 108.800 -0.410 0.000 2.171 216 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.238 216 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.238 216 G C -0.463 174.461 174.900 0.041 0.000 1.039 216 G CA -0.198 44.815 45.100 -0.146 0.000 0.759 216 G HN 0.045 nan 8.290 nan 0.000 0.501 217 W N -1.022 120.347 121.300 0.116 0.000 2.161 217 W HA 0.677 5.336 4.660 -0.001 0.000 0.344 217 W C 0.403 177.051 176.519 0.216 0.000 1.262 217 W CA -1.401 56.031 57.345 0.145 0.000 1.270 217 W CB 0.454 30.001 29.460 0.144 0.000 1.126 217 W HN 0.202 nan 8.180 nan 0.000 0.598 218 L N 5.663 127.138 121.223 0.419 0.000 2.276 218 L HA 0.428 4.767 4.340 -0.001 0.000 0.286 218 L C -2.055 174.998 176.870 0.306 0.000 1.024 218 L CA -1.968 53.078 54.840 0.344 0.000 0.826 218 L CB 0.902 43.114 42.059 0.256 0.000 1.211 218 L HN -0.022 nan 8.230 nan 0.000 0.422 219 P HA 0.209 nan 4.420 nan 0.000 0.282 219 P C -1.306 176.084 177.300 0.150 0.000 1.249 219 P CA -0.414 62.832 63.100 0.243 0.000 0.806 219 P CB 1.719 33.623 31.700 0.341 0.000 0.984 220 L N 3.642 124.870 121.223 0.008 0.000 2.415 220 L HA 0.436 4.775 4.340 -0.001 0.000 0.268 220 L C -0.913 175.953 176.870 -0.007 0.000 0.984 220 L CA -0.915 53.976 54.840 0.086 0.000 0.853 220 L CB 0.547 42.661 42.059 0.091 0.000 1.215 220 L HN 0.175 nan 8.230 nan 0.000 0.419 221 F N 2.759 122.754 119.950 0.075 0.000 2.438 221 F HA 0.206 4.733 4.527 -0.001 0.000 0.356 221 F C 0.592 176.413 175.800 0.035 0.000 1.099 221 F CA -0.001 58.004 58.000 0.009 0.000 1.185 221 F CB 0.804 39.746 39.000 -0.097 0.000 1.115 221 F HN 0.395 nan 8.300 nan 0.000 0.526 222 D N 3.985 124.465 120.400 0.133 0.000 2.373 222 D HA 0.161 4.800 4.640 -0.001 0.000 0.227 222 D C -1.218 175.123 176.300 0.069 0.000 1.091 222 D CA -0.271 53.791 54.000 0.103 0.000 0.840 222 D CB 0.263 41.083 40.800 0.034 0.000 1.060 222 D HN 0.169 nan 8.370 nan 0.000 0.502 223 F N 3.109 123.094 119.950 0.059 0.000 2.334 223 F HA 0.449 4.975 4.527 -0.001 0.000 0.343 223 F C 0.808 176.564 175.800 -0.073 0.000 1.136 223 F CA -0.929 57.086 58.000 0.025 0.000 1.237 223 F CB 0.863 39.846 39.000 -0.030 0.000 1.525 223 F HN 0.503 nan 8.300 nan 0.000 0.528 224 A N 2.284 125.184 122.820 0.134 0.000 2.348 224 A HA 0.179 4.498 4.320 -0.001 0.000 0.224 224 A C -0.051 177.282 177.584 -0.419 0.000 1.227 224 A CA 0.328 52.225 52.037 -0.234 0.000 0.885 224 A CB -0.307 18.352 19.000 -0.568 0.000 0.933 224 A HN 0.543 nan 8.150 nan 0.000 0.506 225 Y N -0.405 119.965 120.300 0.118 0.000 2.712 225 Y HA 0.280 4.829 4.550 -0.001 0.000 0.250 225 Y C 0.484 176.577 175.900 0.321 0.000 1.101 225 Y CA -0.774 57.391 58.100 0.109 0.000 1.118 225 Y CB -0.030 38.372 38.460 -0.097 0.000 1.203 225 Y HN 0.343 nan 8.280 nan 0.000 0.587 226 Q N 1.074 121.081 119.800 0.345 0.000 2.247 226 Q HA 0.305 4.644 4.340 -0.001 0.000 0.288 226 Q C 1.154 177.289 176.000 0.226 0.000 1.079 226 Q CA 1.664 57.593 55.803 0.210 0.000 0.932 226 Q CB 0.204 28.845 28.738 -0.161 0.000 1.133 226 Q HN 0.819 nan 8.270 nan 0.000 0.377 227 G N 3.297 112.201 108.800 0.173 0.000 2.201 227 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.212 227 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.212 227 G C 0.125 174.972 174.900 -0.087 0.000 0.994 227 G CA -0.017 45.084 45.100 0.002 0.000 0.644 227 G HN 0.653 nan 8.290 nan 0.000 0.508 228 F N 1.306 121.291 119.950 0.059 0.000 2.749 228 F HA 0.599 5.125 4.527 -0.002 0.000 0.300 228 F C 2.335 178.149 175.800 0.024 0.000 1.103 228 F CA 1.247 59.266 58.000 0.032 0.000 1.342 228 F CB 0.404 39.444 39.000 0.067 0.000 1.098 228 F HN 0.362 nan 8.300 nan 0.000 0.586 229 A N 0.455 123.394 122.820 0.198 0.000 2.054 229 A HA 0.137 4.457 4.320 -0.001 0.000 0.221 229 A C 2.008 179.643 177.584 0.084 0.000 1.587 229 A CA 0.762 52.890 52.037 0.151 0.000 0.664 229 A CB -0.203 18.904 19.000 0.179 0.000 1.248 229 A HN 0.245 nan 8.150 nan 0.000 0.527 230 R N -1.333 119.209 120.500 0.069 0.000 2.521 230 R HA 0.414 4.753 4.340 -0.001 0.000 0.289 230 R C 0.414 176.708 176.300 -0.011 0.000 0.936 230 R CA 0.955 57.073 56.100 0.029 0.000 1.089 230 R CB 0.816 31.149 30.300 0.056 0.000 1.348 230 R HN 0.936 nan 8.270 nan 0.000 0.536 234 E N 0.023 120.209 120.200 -0.024 0.000 2.201 234 E HA 0.050 4.400 4.350 -0.001 0.000 0.193 234 E C 1.346 177.954 176.600 0.013 0.000 0.957 234 E CA 0.805 57.197 56.400 -0.013 0.000 0.858 234 E CB 0.413 30.106 29.700 -0.013 0.000 0.816 234 E HN 0.459 nan 8.360 nan 0.000 0.475 235 E N 1.346 121.560 120.200 0.024 0.000 2.110 235 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 235 E C 1.298 177.950 176.600 0.087 0.000 0.988 235 E CA 1.306 57.736 56.400 0.050 0.000 0.804 235 E CB -0.001 29.726 29.700 0.045 0.000 0.745 235 E HN 0.113 nan 8.360 nan 0.000 0.458 236 D N -0.370 120.094 120.400 0.106 0.000 2.350 236 D HA -0.047 4.592 4.640 -0.001 0.000 0.216 236 D C 0.897 177.340 176.300 0.238 0.000 0.968 236 D CA 0.872 54.987 54.000 0.192 0.000 0.894 236 D CB 0.112 41.045 40.800 0.221 0.000 0.909 236 D HN 0.194 nan 8.370 nan 0.000 0.520 237 A N 0.049 122.946 122.820 0.128 0.000 2.465 237 A HA 0.127 4.447 4.320 -0.001 0.000 0.255 237 A C 1.567 179.141 177.584 -0.016 0.000 1.274 237 A CA -0.240 51.867 52.037 0.118 0.000 0.920 237 A CB 0.023 19.016 19.000 -0.012 0.000 1.033 237 A HN 0.018 nan 8.150 nan 0.000 0.516 238 E N 0.311 120.505 120.200 -0.010 0.000 2.097 238 E HA -0.178 4.172 4.350 -0.001 0.000 0.196 238 E C 2.050 178.571 176.600 -0.131 0.000 1.000 238 E CA 1.213 57.600 56.400 -0.021 0.000 0.804 238 E CB -0.248 29.480 29.700 0.046 0.000 0.740 238 E HN 0.585 nan 8.360 nan 0.000 0.454 239 G N 1.760 110.334 108.800 -0.378 0.000 2.552 239 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.216 239 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.216 239 G C 1.562 176.020 174.900 -0.737 0.000 1.240 239 G CA 0.964 45.451 45.100 -1.022 0.000 0.796 239 G HN 0.223 nan 8.290 nan 0.000 0.568 240 L N 0.404 121.099 121.223 -0.881 0.000 2.043 240 L HA -0.039 4.300 4.340 -0.001 0.000 0.212 240 L C 2.860 179.529 176.870 -0.336 0.000 1.075 240 L CA 2.044 56.261 54.840 -1.038 0.000 0.752 240 L CB -0.343 41.307 42.059 -0.681 0.000 0.891 240 L HN 0.143 nan 8.230 nan 0.000 0.432 241 R N -0.664 119.753 120.500 -0.138 0.000 2.148 241 R HA 0.003 4.342 4.340 -0.001 0.000 0.227 241 R C 2.276 178.600 176.300 0.040 0.000 1.103 241 R CA 1.076 57.184 56.100 0.014 0.000 0.983 241 R CB -0.498 29.822 30.300 0.033 0.000 0.874 241 R HN 0.579 nan 8.270 nan 0.000 0.451 242 A N -0.012 122.839 122.820 0.052 0.000 1.873 242 A HA -0.114 4.205 4.320 -0.001 0.000 0.215 242 A C 1.784 179.461 177.584 0.156 0.000 1.186 242 A CA 1.032 53.134 52.037 0.107 0.000 0.616 242 A CB -0.557 18.534 19.000 0.151 0.000 0.823 242 A HN 0.216 nan 8.150 nan 0.000 0.442 243 F N 0.353 120.308 119.950 0.009 0.000 2.134 243 F HA -0.111 4.415 4.527 -0.001 0.000 0.299 243 F C 2.774 178.594 175.800 0.032 0.000 1.097 243 F CA 1.142 59.161 58.000 0.032 0.000 1.264 243 F CB -0.459 38.570 39.000 0.048 0.000 1.001 243 F HN 0.250 nan 8.300 nan 0.000 0.479 244 A N -0.307 122.619 122.820 0.176 0.000 2.070 244 A HA -0.017 4.302 4.320 -0.001 0.000 0.220 244 A C 2.348 179.966 177.584 0.057 0.000 1.159 244 A CA 1.439 53.518 52.037 0.069 0.000 0.656 244 A CB -1.138 17.825 19.000 -0.062 0.000 0.800 244 A HN 0.309 nan 8.150 nan 0.000 0.453 245 A N -0.470 122.397 122.820 0.077 0.000 1.930 245 A HA -0.037 4.282 4.320 -0.001 0.000 0.217 245 A C 2.149 179.776 177.584 0.073 0.000 1.175 245 A CA 1.662 53.731 52.037 0.052 0.000 0.627 245 A CB -0.384 18.645 19.000 0.047 0.000 0.815 245 A HN 0.520 nan 8.150 nan 0.000 0.443 246 M N -1.294 118.392 119.600 0.143 0.000 2.492 246 M HA 0.142 4.621 4.480 -0.001 0.000 0.255 246 M C -0.010 176.368 176.300 0.131 0.000 1.139 246 M CA 0.245 55.619 55.300 0.123 0.000 1.096 246 M CB -0.088 32.576 32.600 0.107 0.000 1.360 246 M HN 0.336 nan 8.290 nan 0.000 0.480 247 H N 0.390 119.502 119.070 0.070 0.000 2.496 247 H HA 0.310 4.865 4.556 -0.001 0.000 0.342 247 H C 0.761 176.124 175.328 0.058 0.000 1.170 247 H CA -0.285 55.819 56.048 0.093 0.000 1.274 247 H CB 1.146 31.019 29.762 0.185 0.000 1.538 247 H HN -0.180 nan 8.280 nan 0.000 0.542 248 K N 0.782 121.276 120.400 0.156 0.000 2.168 248 K HA 0.109 4.428 4.320 -0.001 0.000 0.201 248 K C -0.229 176.448 176.600 0.128 0.000 1.049 248 K CA 0.827 57.172 56.287 0.098 0.000 0.974 248 K CB 0.480 33.018 32.500 0.064 0.000 0.792 248 K HN 0.670 nan 8.250 nan 0.000 0.463 249 E N 0.297 120.615 120.200 0.197 0.000 2.288 249 E HA 0.576 4.926 4.350 -0.001 0.000 0.268 249 E C -1.126 175.639 176.600 0.274 0.000 0.885 249 E CA -0.611 55.913 56.400 0.206 0.000 0.767 249 E CB 2.572 32.394 29.700 0.203 0.000 1.220 249 E HN -0.075 nan 8.360 nan 0.000 0.427 250 L N 2.047 123.412 121.223 0.238 0.000 2.794 250 L HA 0.542 4.881 4.340 -0.001 0.000 0.261 250 L C -2.098 174.919 176.870 0.245 0.000 0.989 250 L CA -0.424 54.572 54.840 0.259 0.000 0.900 250 L CB 1.783 43.982 42.059 0.234 0.000 1.473 250 L HN 0.613 nan 8.230 nan 0.000 0.414 251 I N 3.325 124.058 120.570 0.271 0.000 2.571 251 I HA 0.545 4.714 4.170 -0.001 0.000 0.289 251 I C -1.195 175.091 176.117 0.282 0.000 1.115 251 I CA -0.762 60.686 61.300 0.246 0.000 1.045 251 I CB 2.198 40.337 38.000 0.231 0.000 1.238 251 I HN 0.208 nan 8.210 nan 0.000 0.424 252 V N 4.500 124.565 119.914 0.250 0.000 2.604 252 V HA 0.821 4.940 4.120 -0.001 0.000 0.305 252 V C -0.155 176.049 176.094 0.184 0.000 1.043 252 V CA -0.605 61.846 62.300 0.251 0.000 0.888 252 V CB 1.746 33.682 31.823 0.190 0.000 0.995 252 V HN 0.797 nan 8.190 nan 0.000 0.429 253 A N 3.265 126.199 122.820 0.190 0.000 2.357 253 A HA 0.868 5.187 4.320 -0.001 0.000 0.295 253 A C -0.160 177.493 177.584 0.115 0.000 1.121 253 A CA -0.388 51.732 52.037 0.138 0.000 0.742 253 A CB 1.354 20.445 19.000 0.152 0.000 1.181 253 A HN 1.028 nan 8.150 nan 0.000 0.454 254 S N 0.914 116.626 115.700 0.022 0.000 2.634 254 S HA 0.886 5.355 4.470 -0.001 0.000 0.296 254 S C -0.281 174.216 174.600 -0.172 0.000 1.104 254 S CA -0.574 57.576 58.200 -0.084 0.000 0.920 254 S CB 1.806 64.856 63.200 -0.249 0.000 1.111 254 S HN 1.518 nan 8.310 nan 0.000 0.493 255 S N -0.051 115.490 115.700 -0.265 0.000 2.571 255 S HA 0.538 5.008 4.470 -0.001 0.000 0.284 255 S C -1.287 173.101 174.600 -0.353 0.000 1.128 255 S CA -0.624 57.432 58.200 -0.239 0.000 0.970 255 S CB 0.673 63.780 63.200 -0.155 0.000 1.039 255 S HN 0.654 nan 8.310 nan 0.000 0.485 256 Y N 2.731 123.010 120.300 -0.034 0.000 2.470 256 Y HA 0.261 4.811 4.550 -0.001 0.000 0.284 256 Y C 2.215 178.088 175.900 -0.045 0.000 1.188 256 Y CA -0.055 58.035 58.100 -0.016 0.000 1.269 256 Y CB 0.139 38.462 38.460 -0.228 0.000 1.094 256 Y HN 0.631 nan 8.280 nan 0.000 0.518 257 S N -0.952 114.729 115.700 -0.032 0.000 2.406 257 S HA -0.150 4.319 4.470 -0.001 0.000 0.228 257 S C 1.268 175.515 174.600 -0.588 0.000 1.020 257 S CA 1.359 59.405 58.200 -0.256 0.000 0.965 257 S CB -0.119 62.997 63.200 -0.141 0.000 0.798 257 S HN 0.597 nan 8.310 nan 0.000 0.488 258 H N 1.683 120.669 119.070 -0.139 0.000 2.361 258 H HA 0.138 4.694 4.556 -0.001 0.000 0.308 258 H C 1.961 177.419 175.328 0.216 0.000 1.053 258 H CA 1.331 57.349 56.048 -0.050 0.000 1.377 258 H CB -0.203 29.439 29.762 -0.201 0.000 1.434 258 H HN 0.538 nan 8.280 nan 0.000 0.548 259 N N -0.388 118.605 118.700 0.488 0.000 2.521 259 N HA -0.077 4.662 4.740 -0.001 0.000 0.188 259 N C 0.188 175.921 175.510 0.370 0.000 1.146 259 N CA 0.483 53.838 53.050 0.509 0.000 0.893 259 N CB 0.144 38.942 38.487 0.519 0.000 0.975 259 N HN 0.192 nan 8.380 nan 0.000 0.451 260 F N 0.039 120.076 119.950 0.146 0.000 2.746 260 F HA 0.370 4.897 4.527 -0.001 0.000 0.320 260 F C 1.447 177.203 175.800 -0.073 0.000 1.097 260 F CA -0.163 57.871 58.000 0.056 0.000 1.195 260 F CB 0.848 39.798 39.000 -0.084 0.000 1.056 260 F HN 0.093 nan 8.300 nan 0.000 0.562 261 G N 1.353 110.104 108.800 -0.082 0.000 2.341 261 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.292 261 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.292 261 G C 0.461 175.198 174.900 -0.272 0.000 1.021 261 G CA 0.317 45.245 45.100 -0.286 0.000 0.905 261 G HN 0.254 nan 8.290 nan 0.000 0.508 262 L N -0.215 120.823 121.223 -0.309 0.000 2.928 262 L HA 0.456 4.795 4.340 -0.001 0.000 0.246 262 L C 1.920 178.709 176.870 -0.135 0.000 1.239 262 L CA -1.096 53.659 54.840 -0.142 0.000 1.035 262 L CB -0.963 41.050 42.059 -0.076 0.000 1.360 262 L HN 0.343 nan 8.230 nan 0.000 0.529 263 Y N 0.461 120.742 120.300 -0.031 0.000 1.967 263 Y HA -0.364 4.185 4.550 -0.002 0.000 0.260 263 Y C 2.128 178.007 175.900 -0.035 0.000 1.181 263 Y CA 2.198 60.256 58.100 -0.070 0.000 1.097 263 Y CB -0.941 37.473 38.460 -0.077 0.000 0.934 263 Y HN 0.558 nan 8.280 nan 0.000 0.492 264 N N -0.055 118.747 118.700 0.171 0.000 2.434 264 N HA -0.072 4.667 4.740 -0.001 0.000 0.196 264 N C 0.609 176.148 175.510 0.049 0.000 1.183 264 N CA 0.634 53.737 53.050 0.090 0.000 0.849 264 N CB -0.277 38.257 38.487 0.079 0.000 0.992 264 N HN 0.393 nan 8.380 nan 0.000 0.460 265 E N 0.615 120.836 120.200 0.035 0.000 2.460 265 E HA 0.100 4.449 4.350 -0.001 0.000 0.200 265 E C -0.267 176.317 176.600 -0.026 0.000 1.011 265 E CA -0.083 56.328 56.400 0.018 0.000 0.912 265 E CB 0.261 29.977 29.700 0.027 0.000 0.953 265 E HN 0.195 nan 8.360 nan 0.000 0.494 266 R N -0.045 120.439 120.500 -0.027 0.000 2.958 266 R HA -0.097 4.242 4.340 -0.001 0.000 0.277 266 R C -0.922 175.334 176.300 -0.074 0.000 0.940 266 R CA 0.180 56.250 56.100 -0.050 0.000 0.664 266 R CB -2.771 27.481 30.300 -0.080 0.000 1.551 266 R HN -0.083 nan 8.270 nan 0.000 0.455 267 V N 0.288 120.180 119.914 -0.036 0.000 2.540 267 V HA 0.955 5.074 4.120 -0.001 0.000 0.302 267 V C 0.960 177.122 176.094 0.113 0.000 1.035 267 V CA 0.052 62.352 62.300 0.001 0.000 0.873 267 V CB 2.309 34.135 31.823 0.005 0.000 0.992 267 V HN 0.785 nan 8.190 nan 0.000 0.428 268 G N 2.431 111.326 108.800 0.159 0.000 2.441 268 G HA2 0.854 4.814 3.960 -0.001 0.000 0.294 268 G HA3 0.854 4.814 3.960 -0.001 0.000 0.294 268 G C -1.542 173.497 174.900 0.232 0.000 1.393 268 G CA 0.049 45.236 45.100 0.144 0.000 0.796 268 G HN 1.234 nan 8.290 nan 0.000 0.494 269 A N -1.592 121.322 122.820 0.157 0.000 2.587 269 A HA 0.719 5.038 4.320 -0.001 0.000 0.293 269 A C -1.123 176.532 177.584 0.119 0.000 1.087 269 A CA -0.201 51.954 52.037 0.197 0.000 0.692 269 A CB 1.566 20.712 19.000 0.243 0.000 1.291 269 A HN 2.031 nan 8.150 nan 0.000 0.407 270 C N 2.003 121.392 119.300 0.149 0.000 2.321 270 C HA 0.744 5.203 4.460 -0.001 0.000 0.323 270 C C 0.060 175.134 174.990 0.140 0.000 1.191 270 C CA -0.030 59.072 59.018 0.140 0.000 1.455 270 C CB -0.793 27.038 27.740 0.151 0.000 2.083 270 C HN 0.810 nan 8.230 nan 0.000 0.442 271 T N 6.415 121.032 114.554 0.106 0.000 2.837 271 T HA 0.434 4.783 4.350 -0.001 0.000 0.285 271 T C -0.454 174.312 174.700 0.110 0.000 0.984 271 T CA -0.339 61.813 62.100 0.086 0.000 1.049 271 T CB 1.177 70.092 68.868 0.078 0.000 0.947 271 T HN 0.597 nan 8.240 nan 0.000 0.472 272 L N 3.914 125.170 121.223 0.055 0.000 2.316 272 L HA 0.586 4.925 4.340 -0.001 0.000 0.280 272 L C -0.389 176.515 176.870 0.057 0.000 1.006 272 L CA -0.848 54.022 54.840 0.050 0.000 0.836 272 L CB 1.348 43.406 42.059 -0.001 0.000 1.221 272 L HN 0.465 nan 8.230 nan 0.000 0.418 273 V N 3.794 123.766 119.914 0.097 0.000 2.483 273 V HA 0.920 5.039 4.120 -0.001 0.000 0.295 273 V C -0.209 175.928 176.094 0.072 0.000 1.035 273 V CA -0.140 62.185 62.300 0.042 0.000 0.896 273 V CB 1.669 33.470 31.823 -0.037 0.000 0.986 273 V HN 0.808 nan 8.190 nan 0.000 0.447 274 A N 4.542 127.392 122.820 0.050 0.000 2.387 274 A HA 0.918 5.237 4.320 -0.001 0.000 0.303 274 A C 1.143 178.755 177.584 0.047 0.000 1.145 274 A CA -0.253 51.828 52.037 0.072 0.000 0.801 274 A CB 1.466 20.514 19.000 0.079 0.000 1.342 274 A HN 1.991 nan 8.150 nan 0.000 0.440 275 A N -0.284 122.568 122.820 0.054 0.000 2.019 275 A HA 0.247 4.566 4.320 -0.001 0.000 0.219 275 A C 0.533 178.130 177.584 0.020 0.000 1.164 275 A CA 2.260 54.319 52.037 0.037 0.000 0.644 275 A CB -0.749 18.274 19.000 0.039 0.000 0.805 275 A HN 1.124 nan 8.150 nan 0.000 0.449 276 D N -5.177 115.237 120.400 0.024 0.000 2.671 276 D HA 0.325 4.965 4.640 -0.001 0.000 0.273 276 D C 0.523 176.835 176.300 0.019 0.000 1.264 276 D CA 0.092 54.101 54.000 0.015 0.000 0.788 276 D CB 0.313 41.124 40.800 0.017 0.000 1.324 276 D HN -0.162 nan 8.370 nan 0.000 0.424 277 S N -0.510 115.198 115.700 0.012 0.000 2.389 277 S HA -0.363 4.107 4.470 -0.001 0.000 0.229 277 S C 1.532 176.149 174.600 0.029 0.000 1.048 277 S CA 2.275 60.483 58.200 0.013 0.000 1.117 277 S CB -0.534 62.672 63.200 0.011 0.000 1.020 277 S HN 0.597 nan 8.310 nan 0.000 0.430 278 E N -0.820 119.399 120.200 0.033 0.000 2.130 278 E HA -0.156 4.193 4.350 -0.001 0.000 0.196 278 E C 1.950 178.586 176.600 0.059 0.000 0.998 278 E CA 1.726 58.152 56.400 0.043 0.000 0.806 278 E CB -0.280 29.442 29.700 0.037 0.000 0.738 278 E HN 0.647 nan 8.360 nan 0.000 0.459 279 T N 0.640 115.230 114.554 0.060 0.000 2.770 279 T HA -0.110 4.239 4.350 -0.001 0.000 0.263 279 T C 2.021 176.779 174.700 0.097 0.000 1.039 279 T CA 1.600 63.747 62.100 0.079 0.000 1.142 279 T CB -0.277 68.636 68.868 0.075 0.000 0.868 279 T HN 0.180 nan 8.240 nan 0.000 0.435 280 V N 1.481 121.440 119.914 0.075 0.000 2.594 280 V HA -0.118 4.002 4.120 -0.001 0.000 0.253 280 V C 1.916 178.077 176.094 0.111 0.000 1.069 280 V CA 1.521 63.866 62.300 0.075 0.000 1.082 280 V CB -0.774 31.051 31.823 0.003 0.000 0.680 280 V HN 0.254 nan 8.190 nan 0.000 0.469 281 D N 0.186 120.647 120.400 0.101 0.000 2.162 281 D HA -0.042 4.597 4.640 -0.001 0.000 0.203 281 D C 2.307 178.702 176.300 0.158 0.000 0.967 281 D CA 1.061 55.144 54.000 0.139 0.000 0.840 281 D CB -0.183 40.674 40.800 0.095 0.000 0.972 281 D HN 0.363 nan 8.370 nan 0.000 0.482 282 R N 0.535 121.113 120.500 0.129 0.000 2.070 282 R HA -0.053 4.286 4.340 -0.001 0.000 0.233 282 R C 2.102 178.504 176.300 0.170 0.000 1.137 282 R CA 1.464 57.639 56.100 0.125 0.000 0.945 282 R CB -0.173 30.189 30.300 0.103 0.000 0.845 282 R HN 0.100 nan 8.270 nan 0.000 0.430 283 A N -0.206 122.742 122.820 0.213 0.000 1.972 283 A HA -0.179 4.140 4.320 -0.001 0.000 0.219 283 A C 1.928 179.687 177.584 0.292 0.000 1.169 283 A CA 1.106 53.334 52.037 0.319 0.000 0.635 283 A CB -0.622 18.576 19.000 0.329 0.000 0.810 283 A HN 0.468 nan 8.150 nan 0.000 0.446 284 F N 1.559 121.534 119.950 0.042 0.000 2.367 284 F HA -0.080 4.446 4.527 -0.001 0.000 0.298 284 F C 2.674 178.486 175.800 0.020 0.000 1.094 284 F CA 1.188 59.175 58.000 -0.022 0.000 1.409 284 F CB -0.256 38.736 39.000 -0.014 0.000 1.064 284 F HN 0.333 nan 8.300 nan 0.000 0.528 285 S N -0.610 115.119 115.700 0.049 0.000 2.368 285 S HA -0.198 4.271 4.470 -0.001 0.000 0.224 285 S C 1.850 176.425 174.600 -0.041 0.000 1.029 285 S CA 0.882 59.059 58.200 -0.037 0.000 0.988 285 S CB -0.658 62.562 63.200 0.034 0.000 0.838 285 S HN 0.424 nan 8.310 nan 0.000 0.462 286 Q N 0.356 120.204 119.800 0.080 0.000 2.291 286 Q HA 0.108 4.447 4.340 -0.001 0.000 0.205 286 Q C 2.046 178.156 176.000 0.183 0.000 0.970 286 Q CA 0.905 56.793 55.803 0.142 0.000 0.876 286 Q CB -0.380 28.499 28.738 0.235 0.000 0.935 286 Q HN 0.679 nan 8.270 nan 0.000 0.455 287 M N 0.322 119.955 119.600 0.055 0.000 2.175 287 M HA -0.148 4.331 4.480 -0.001 0.000 0.264 287 M C 1.743 177.885 176.300 -0.263 0.000 1.063 287 M CA 1.338 56.554 55.300 -0.140 0.000 1.119 287 M CB 0.149 32.490 32.600 -0.433 0.000 1.377 287 M HN -0.005 nan 8.290 nan 0.000 0.415 288 K N 0.040 120.200 120.400 -0.399 0.000 2.057 288 K HA -0.091 4.228 4.320 -0.001 0.000 0.206 288 K C 1.999 178.480 176.600 -0.198 0.000 1.050 288 K CA 1.349 57.425 56.287 -0.351 0.000 0.935 288 K CB -0.329 31.965 32.500 -0.344 0.000 0.715 288 K HN 0.380 nan 8.250 nan 0.000 0.439 289 A N 1.912 124.656 122.820 -0.127 0.000 1.917 289 A HA -0.232 4.088 4.320 -0.001 0.000 0.219 289 A C 2.429 179.964 177.584 -0.082 0.000 1.182 289 A CA 2.199 54.187 52.037 -0.081 0.000 0.633 289 A CB -0.800 18.180 19.000 -0.033 0.000 0.819 289 A HN 0.366 nan 8.150 nan 0.000 0.448 290 A N -0.179 122.609 122.820 -0.053 0.000 1.908 290 A HA -0.137 4.182 4.320 -0.001 0.000 0.218 290 A C 2.143 179.642 177.584 -0.142 0.000 1.181 290 A CA 1.688 53.697 52.037 -0.047 0.000 0.627 290 A CB -0.654 18.366 19.000 0.032 0.000 0.818 290 A HN 0.541 nan 8.150 nan 0.000 0.445 291 I N -1.214 119.223 120.570 -0.222 0.000 2.179 291 I HA -0.226 3.943 4.170 -0.001 0.000 0.242 291 I C 2.607 178.444 176.117 -0.467 0.000 1.088 291 I CA 1.602 62.627 61.300 -0.458 0.000 1.357 291 I CB -0.281 37.511 38.000 -0.346 0.000 1.051 291 I HN 0.235 nan 8.210 nan 0.000 0.409 292 R N 1.763 122.097 120.500 -0.276 0.000 2.159 292 R HA -0.095 4.245 4.340 -0.001 0.000 0.237 292 R C 1.679 177.873 176.300 -0.176 0.000 1.131 292 R CA 1.736 57.711 56.100 -0.209 0.000 0.982 292 R CB -0.524 29.686 30.300 -0.151 0.000 0.868 292 R HN 0.394 nan 8.270 nan 0.000 0.453 293 A N -0.758 121.966 122.820 -0.159 0.000 2.390 293 A HA 0.179 4.498 4.320 -0.001 0.000 0.232 293 A C 1.451 178.969 177.584 -0.109 0.000 1.233 293 A CA 0.095 52.067 52.037 -0.109 0.000 0.907 293 A CB -0.231 18.727 19.000 -0.070 0.000 0.967 293 A HN 0.345 nan 8.150 nan 0.000 0.512 294 N N -0.142 118.441 118.700 -0.195 0.000 2.426 294 N HA 0.011 4.750 4.740 -0.001 0.000 0.205 294 N C 0.927 176.378 175.510 -0.097 0.000 1.040 294 N CA 1.796 54.768 53.050 -0.131 0.000 0.990 294 N CB -0.055 38.346 38.487 -0.144 0.000 1.215 294 N HN 0.473 nan 8.380 nan 0.000 0.491 295 Y N -1.936 118.359 120.300 -0.008 0.000 2.626 295 Y HA 0.578 5.127 4.550 -0.002 0.000 0.248 295 Y C 1.160 177.057 175.900 -0.006 0.000 1.147 295 Y CA 0.220 58.319 58.100 -0.003 0.000 1.219 295 Y CB -0.039 38.422 38.460 0.001 0.000 1.279 295 Y HN 0.096 nan 8.280 nan 0.000 0.541 296 S N 0.960 116.523 115.700 -0.228 0.000 1.539 296 S HA -0.292 4.177 4.470 -0.001 0.000 0.239 296 S C -0.209 174.320 174.600 -0.117 0.000 0.755 296 S CA 1.917 60.024 58.200 -0.155 0.000 1.322 296 S CB -1.765 61.395 63.200 -0.066 0.000 1.628 296 S HN 1.003 nan 8.310 nan 0.000 0.515 297 N N 0.830 119.579 118.700 0.081 0.000 2.859 297 N HA 0.666 5.405 4.740 -0.001 0.000 0.250 297 N C -3.379 172.311 175.510 0.300 0.000 1.341 297 N CA -1.114 52.026 53.050 0.149 0.000 0.881 297 N CB 1.262 39.805 38.487 0.093 0.000 1.516 297 N HN 0.283 nan 8.380 nan 0.000 0.503 298 P HA 0.413 nan 4.420 nan 0.000 0.279 298 P C -2.701 174.593 177.300 -0.010 0.000 1.252 298 P CA -1.471 61.681 63.100 0.087 0.000 0.811 298 P CB 0.017 31.742 31.700 0.041 0.000 1.035 299 P HA 0.117 nan 4.420 nan 0.000 0.269 299 P C 0.703 177.943 177.300 -0.100 0.000 1.252 299 P CA 0.067 63.123 63.100 -0.073 0.000 0.780 299 P CB 0.126 31.776 31.700 -0.084 0.000 0.829 300 A N 3.387 126.170 122.820 -0.063 0.000 1.940 300 A HA -0.276 4.043 4.320 -0.001 0.000 0.219 300 A C 2.090 179.643 177.584 -0.053 0.000 1.176 300 A CA 1.880 53.874 52.037 -0.072 0.000 0.631 300 A CB -1.531 17.451 19.000 -0.031 0.000 0.814 300 A HN 0.600 nan 8.150 nan 0.000 0.446 301 H N -0.450 118.551 119.070 -0.114 0.000 2.253 301 H HA -0.056 4.499 4.556 -0.001 0.000 0.296 301 H C 2.292 177.543 175.328 -0.128 0.000 1.074 301 H CA 2.268 58.255 56.048 -0.101 0.000 1.263 301 H CB -0.752 28.963 29.762 -0.077 0.000 1.363 301 H HN 0.321 nan 8.280 nan 0.000 0.489 302 G N -0.372 108.332 108.800 -0.159 0.000 2.440 302 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.218 302 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.218 302 G C 1.834 176.529 174.900 -0.342 0.000 1.154 302 G CA 1.006 45.946 45.100 -0.267 0.000 0.767 302 G HN 0.625 nan 8.290 nan 0.000 0.552 303 A N 0.136 122.721 122.820 -0.391 0.000 2.066 303 A HA 0.188 4.507 4.320 -0.001 0.000 0.218 303 A C 2.592 179.986 177.584 -0.317 0.000 1.157 303 A CA 1.901 53.599 52.037 -0.565 0.000 0.670 303 A CB -0.324 18.065 19.000 -1.018 0.000 0.804 303 A HN 0.302 nan 8.150 nan 0.000 0.453 304 S N -0.708 114.842 115.700 -0.250 0.000 2.357 304 S HA -0.090 4.380 4.470 -0.001 0.000 0.221 304 S C 1.934 176.424 174.600 -0.184 0.000 1.031 304 S CA 1.286 59.390 58.200 -0.160 0.000 0.982 304 S CB -0.275 62.859 63.200 -0.110 0.000 0.853 304 S HN 0.340 nan 8.310 nan 0.000 0.458 305 V N 1.509 121.254 119.914 -0.281 0.000 2.295 305 V HA -0.145 3.974 4.120 -0.001 0.000 0.246 305 V C 2.290 178.207 176.094 -0.295 0.000 1.049 305 V CA 1.585 63.724 62.300 -0.269 0.000 1.024 305 V CB -0.643 30.979 31.823 -0.335 0.000 0.648 305 V HN 0.335 nan 8.190 nan 0.000 0.447 306 V N 0.155 119.804 119.914 -0.442 0.000 2.407 306 V HA -0.238 3.881 4.120 -0.001 0.000 0.248 306 V C 2.563 178.378 176.094 -0.465 0.000 1.055 306 V CA 2.000 63.858 62.300 -0.737 0.000 1.049 306 V CB -0.990 30.206 31.823 -1.046 0.000 0.662 306 V HN 0.572 nan 8.190 nan 0.000 0.455 307 A N -0.942 121.747 122.820 -0.218 0.000 1.970 307 A HA -0.113 4.206 4.320 -0.001 0.000 0.216 307 A C 2.367 179.862 177.584 -0.148 0.000 1.170 307 A CA 1.860 53.809 52.037 -0.147 0.000 0.645 307 A CB -0.623 18.365 19.000 -0.020 0.000 0.816 307 A HN 0.460 nan 8.150 nan 0.000 0.447 308 T N 0.506 114.972 114.554 -0.146 0.000 2.737 308 T HA -0.070 4.279 4.350 -0.001 0.000 0.265 308 T C 1.805 176.402 174.700 -0.172 0.000 1.038 308 T CA 1.510 63.515 62.100 -0.159 0.000 1.144 308 T CB -0.394 68.394 68.868 -0.135 0.000 0.866 308 T HN 0.414 nan 8.240 nan 0.000 0.434 309 I N 0.914 121.391 120.570 -0.155 0.000 2.099 309 I HA -0.182 3.987 4.170 -0.001 0.000 0.239 309 I C 2.233 178.285 176.117 -0.108 0.000 1.066 309 I CA 1.461 62.693 61.300 -0.114 0.000 1.324 309 I CB -0.459 37.488 38.000 -0.087 0.000 1.037 309 I HN 0.188 nan 8.210 nan 0.000 0.401 310 L N 0.433 121.560 121.223 -0.161 0.000 2.275 310 L HA -0.152 4.187 4.340 -0.001 0.000 0.215 310 L C 2.563 179.382 176.870 -0.084 0.000 1.119 310 L CA 1.366 56.132 54.840 -0.124 0.000 0.790 310 L CB -0.529 41.408 42.059 -0.203 0.000 0.919 310 L HN 0.391 nan 8.230 nan 0.000 0.443 311 S N -2.241 113.399 115.700 -0.101 0.000 2.503 311 S HA 0.032 4.501 4.470 -0.001 0.000 0.217 311 S C 0.769 175.324 174.600 -0.075 0.000 0.999 311 S CA -0.294 57.858 58.200 -0.080 0.000 0.914 311 S CB -0.210 62.941 63.200 -0.082 0.000 0.782 311 S HN 0.395 nan 8.310 nan 0.000 0.520 312 N N 2.244 120.891 118.700 -0.089 0.000 2.469 312 N HA 0.204 4.943 4.740 -0.001 0.000 0.253 312 N C -0.719 174.762 175.510 -0.049 0.000 0.970 312 N CA -0.348 52.649 53.050 -0.087 0.000 0.940 312 N CB 1.327 39.730 38.487 -0.139 0.000 1.128 312 N HN 0.159 nan 8.380 nan 0.000 0.503 313 D N 1.966 122.346 120.400 -0.034 0.000 2.280 313 D HA -0.186 4.453 4.640 -0.001 0.000 0.206 313 D C 1.635 177.927 176.300 -0.012 0.000 0.988 313 D CA 0.979 54.970 54.000 -0.015 0.000 0.886 313 D CB 0.278 41.068 40.800 -0.017 0.000 0.914 313 D HN 0.608 nan 8.370 nan 0.000 0.473 314 A N 0.347 123.154 122.820 -0.023 0.000 1.878 314 A HA 0.004 4.323 4.320 -0.001 0.000 0.213 314 A C 2.365 179.943 177.584 -0.010 0.000 1.192 314 A CA 0.371 52.396 52.037 -0.019 0.000 0.619 314 A CB -0.509 18.475 19.000 -0.027 0.000 0.837 314 A HN 0.145 nan 8.150 nan 0.000 0.446 315 L N -1.034 120.178 121.223 -0.018 0.000 2.109 315 L HA -0.066 4.273 4.340 -0.001 0.000 0.207 315 L C 2.724 179.634 176.870 0.067 0.000 1.086 315 L CA 1.269 56.110 54.840 0.002 0.000 0.760 315 L CB -0.343 41.691 42.059 -0.040 0.000 0.910 315 L HN 0.436 nan 8.230 nan 0.000 0.437 316 R N 0.347 120.892 120.500 0.075 0.000 2.105 316 R HA -0.194 4.145 4.340 -0.001 0.000 0.239 316 R C 2.296 178.693 176.300 0.162 0.000 1.135 316 R CA 1.414 57.626 56.100 0.186 0.000 0.967 316 R CB -0.194 30.181 30.300 0.126 0.000 0.861 316 R HN 0.345 nan 8.270 nan 0.000 0.442 317 A N 1.058 123.909 122.820 0.051 0.000 1.877 317 A HA -0.155 4.164 4.320 -0.001 0.000 0.216 317 A C 2.139 179.700 177.584 -0.037 0.000 1.186 317 A CA 1.533 53.564 52.037 -0.011 0.000 0.620 317 A CB -0.504 18.485 19.000 -0.019 0.000 0.822 317 A HN 0.353 nan 8.150 nan 0.000 0.443 318 I N -2.420 118.148 120.570 -0.003 0.000 2.163 318 I HA -0.258 3.911 4.170 -0.001 0.000 0.240 318 I C 2.439 178.534 176.117 -0.037 0.000 1.081 318 I CA 1.643 62.932 61.300 -0.019 0.000 1.353 318 I CB -0.484 37.519 38.000 0.006 0.000 1.054 318 I HN 0.722 nan 8.210 nan 0.000 0.407 319 W N 2.501 123.712 121.300 -0.147 0.000 2.302 319 W HA -0.278 4.381 4.660 -0.001 0.000 0.320 319 W C 2.369 178.739 176.519 -0.248 0.000 1.241 319 W CA 1.959 59.166 57.345 -0.229 0.000 1.264 319 W CB -0.582 28.704 29.460 -0.290 0.000 1.154 319 W HN 0.102 nan 8.180 nan 0.000 0.483 320 E N -0.679 119.111 120.200 -0.683 0.000 2.097 320 E HA -0.313 4.036 4.350 -0.001 0.000 0.196 320 E C 2.226 178.496 176.600 -0.550 0.000 1.000 320 E CA 1.655 57.566 56.400 -0.816 0.000 0.804 320 E CB -0.374 29.043 29.700 -0.472 0.000 0.740 320 E HN 0.310 nan 8.360 nan 0.000 0.454 321 Q N 0.315 119.910 119.800 -0.342 0.000 2.167 321 Q HA -0.150 4.189 4.340 -0.001 0.000 0.202 321 Q C 1.854 177.688 176.000 -0.276 0.000 0.970 321 Q CA 1.058 56.706 55.803 -0.259 0.000 0.855 321 Q CB 0.062 28.702 28.738 -0.162 0.000 0.911 321 Q HN 0.446 nan 8.270 nan 0.000 0.438 322 E N 0.232 120.254 120.200 -0.296 0.000 2.072 322 E HA -0.170 4.179 4.350 -0.001 0.000 0.191 322 E C 2.019 178.394 176.600 -0.376 0.000 0.985 322 E CA 0.557 56.804 56.400 -0.254 0.000 0.801 322 E CB -0.111 29.488 29.700 -0.167 0.000 0.750 322 E HN 0.123 nan 8.360 nan 0.000 0.452 323 L N 1.335 122.202 121.223 -0.593 0.000 2.046 323 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 323 L C 2.212 178.747 176.870 -0.558 0.000 1.077 323 L CA 1.892 56.336 54.840 -0.660 0.000 0.747 323 L CB -0.754 40.777 42.059 -0.879 0.000 0.896 323 L HN 0.013 nan 8.230 nan 0.000 0.432 324 T N -0.672 113.611 114.554 -0.452 0.000 2.821 324 T HA -0.131 4.218 4.350 -0.001 0.000 0.267 324 T C 1.413 175.956 174.700 -0.261 0.000 1.046 324 T CA 1.434 63.335 62.100 -0.332 0.000 1.139 324 T CB -0.275 68.433 68.868 -0.266 0.000 0.871 324 T HN 0.367 nan 8.240 nan 0.000 0.454 325 D N 0.831 121.087 120.400 -0.239 0.000 2.149 325 D HA 0.068 4.707 4.640 -0.001 0.000 0.201 325 D C 2.104 178.311 176.300 -0.154 0.000 0.972 325 D CA 0.783 54.691 54.000 -0.154 0.000 0.835 325 D CB -0.241 40.494 40.800 -0.109 0.000 0.966 325 D HN 0.371 nan 8.370 nan 0.000 0.476 326 M N 0.104 119.532 119.600 -0.288 0.000 2.059 326 M HA -0.123 4.356 4.480 -0.001 0.000 0.259 326 M C 2.380 178.510 176.300 -0.284 0.000 1.072 326 M CA 1.192 56.244 55.300 -0.414 0.000 1.117 326 M CB -0.249 31.883 32.600 -0.779 0.000 1.320 326 M HN -0.090 nan 8.290 nan 0.000 0.408 327 R N 0.667 120.912 120.500 -0.424 0.000 2.094 327 R HA -0.235 4.104 4.340 -0.001 0.000 0.239 327 R C 2.008 178.245 176.300 -0.106 0.000 1.137 327 R CA 2.142 58.077 56.100 -0.275 0.000 0.943 327 R CB -0.282 29.828 30.300 -0.317 0.000 0.850 327 R HN 0.475 nan 8.270 nan 0.000 0.433 328 Q N -0.577 119.162 119.800 -0.101 0.000 2.291 328 Q HA -0.123 4.217 4.340 -0.001 0.000 0.205 328 Q C 2.163 178.162 176.000 -0.001 0.000 0.970 328 Q CA 1.052 56.828 55.803 -0.045 0.000 0.876 328 Q CB -0.037 28.668 28.738 -0.056 0.000 0.935 328 Q HN 0.290 nan 8.270 nan 0.000 0.455 329 R N 0.556 121.074 120.500 0.030 0.000 2.075 329 R HA -0.107 4.232 4.340 -0.001 0.000 0.232 329 R C 1.934 178.286 176.300 0.087 0.000 1.126 329 R CA 1.060 57.208 56.100 0.080 0.000 0.963 329 R CB -0.074 30.331 30.300 0.175 0.000 0.858 329 R HN 0.260 nan 8.270 nan 0.000 0.435 330 I N 0.814 121.454 120.570 0.118 0.000 2.163 330 I HA -0.285 3.884 4.170 -0.001 0.000 0.240 330 I C 2.484 178.630 176.117 0.049 0.000 1.081 330 I CA 1.355 62.715 61.300 0.099 0.000 1.353 330 I CB -0.302 37.789 38.000 0.152 0.000 1.054 330 I HN 0.251 nan 8.210 nan 0.000 0.407 331 Q N 0.240 120.062 119.800 0.037 0.000 2.112 331 Q HA -0.279 4.060 4.340 -0.001 0.000 0.206 331 Q C 2.350 178.364 176.000 0.023 0.000 0.987 331 Q CA 1.628 57.446 55.803 0.025 0.000 0.858 331 Q CB -0.199 28.546 28.738 0.012 0.000 0.905 331 Q HN 0.284 nan 8.270 nan 0.000 0.420 332 R N -0.097 120.416 120.500 0.021 0.000 2.091 332 R HA -0.082 4.257 4.340 -0.001 0.000 0.238 332 R C 2.085 178.399 176.300 0.025 0.000 1.136 332 R CA 1.451 57.563 56.100 0.019 0.000 0.959 332 R CB -0.230 30.080 30.300 0.017 0.000 0.856 332 R HN 0.265 nan 8.270 nan 0.000 0.437 333 M N -0.002 119.612 119.600 0.023 0.000 2.200 333 M HA -0.035 4.444 4.480 -0.001 0.000 0.265 333 M C 1.916 178.242 176.300 0.043 0.000 1.066 333 M CA 1.463 56.773 55.300 0.018 0.000 1.127 333 M CB -0.678 31.912 32.600 -0.018 0.000 1.379 333 M HN 0.094 nan 8.290 nan 0.000 0.420 334 R N 0.052 120.576 120.500 0.040 0.000 2.070 334 R HA -0.178 4.161 4.340 -0.001 0.000 0.233 334 R C 2.230 178.580 176.300 0.084 0.000 1.137 334 R CA 1.471 57.613 56.100 0.070 0.000 0.945 334 R CB -0.564 29.762 30.300 0.044 0.000 0.845 334 R HN 0.384 nan 8.270 nan 0.000 0.430 335 Q N 0.702 120.531 119.800 0.048 0.000 2.061 335 Q HA -0.161 4.178 4.340 -0.001 0.000 0.204 335 Q C 2.016 178.035 176.000 0.032 0.000 0.984 335 Q CA 1.383 57.205 55.803 0.032 0.000 0.846 335 Q CB -0.218 28.533 28.738 0.020 0.000 0.902 335 Q HN 0.184 nan 8.270 nan 0.000 0.421 336 L N -0.485 120.766 121.223 0.046 0.000 2.313 336 L HA -0.003 4.336 4.340 -0.001 0.000 0.214 336 L C 1.682 178.595 176.870 0.071 0.000 1.119 336 L CA 1.163 56.026 54.840 0.040 0.000 0.809 336 L CB -0.279 41.801 42.059 0.035 0.000 0.933 336 L HN 0.181 nan 8.230 nan 0.000 0.449 337 F N -0.113 119.792 119.950 -0.075 0.000 2.098 337 F HA -0.102 4.425 4.527 -0.001 0.000 0.294 337 F C 2.394 178.109 175.800 -0.142 0.000 1.107 337 F CA 1.936 59.868 58.000 -0.113 0.000 1.234 337 F CB -0.920 38.007 39.000 -0.121 0.000 1.002 337 F HN 0.015 nan 8.300 nan 0.000 0.472 338 V N -0.272 119.523 119.914 -0.199 0.000 2.392 338 V HA -0.286 3.833 4.120 -0.001 0.000 0.249 338 V C 1.855 177.826 176.094 -0.204 0.000 1.059 338 V CA 2.570 64.687 62.300 -0.304 0.000 1.051 338 V CB -1.321 30.422 31.823 -0.133 0.000 0.658 338 V HN 0.484 nan 8.190 nan 0.000 0.455 339 N N 0.601 119.236 118.700 -0.108 0.000 2.080 339 N HA -0.124 4.615 4.740 -0.001 0.000 0.189 339 N C 1.875 177.332 175.510 -0.088 0.000 1.036 339 N CA 1.990 54.996 53.050 -0.073 0.000 0.846 339 N CB -0.430 38.036 38.487 -0.035 0.000 1.015 339 N HN 0.540 nan 8.380 nan 0.000 0.423 340 T N 1.314 115.817 114.554 -0.085 0.000 2.803 340 T HA -0.099 4.250 4.350 -0.001 0.000 0.269 340 T C 1.713 176.327 174.700 -0.144 0.000 1.052 340 T CA 0.622 62.674 62.100 -0.080 0.000 1.136 340 T CB -0.164 68.681 68.868 -0.039 0.000 0.864 340 T HN 0.047 nan 8.240 nan 0.000 0.467 341 L N 1.023 122.085 121.223 -0.269 0.000 2.005 341 L HA 0.015 4.355 4.340 -0.001 0.000 0.207 341 L C 2.532 179.285 176.870 -0.195 0.000 1.072 341 L CA 1.726 56.353 54.840 -0.356 0.000 0.744 341 L CB -1.253 40.383 42.059 -0.705 0.000 0.895 341 L HN 0.080 nan 8.230 nan 0.000 0.433 342 Q N -0.203 119.512 119.800 -0.140 0.000 2.152 342 Q HA -0.221 4.118 4.340 -0.001 0.000 0.206 342 Q C 2.186 178.161 176.000 -0.042 0.000 0.985 342 Q CA 1.740 57.509 55.803 -0.056 0.000 0.863 342 Q CB -0.181 28.535 28.738 -0.036 0.000 0.904 342 Q HN 0.546 nan 8.270 nan 0.000 0.422 343 E N -0.376 119.791 120.200 -0.054 0.000 2.047 343 E HA -0.129 4.220 4.350 -0.001 0.000 0.191 343 E C 1.377 177.954 176.600 -0.038 0.000 0.987 343 E CA 0.853 57.230 56.400 -0.038 0.000 0.799 343 E CB 0.089 29.766 29.700 -0.037 0.000 0.752 343 E HN 0.089 nan 8.360 nan 0.000 0.449 344 K N -0.583 119.784 120.400 -0.055 0.000 2.555 344 K HA 0.026 4.345 4.320 -0.001 0.000 0.193 344 K C 1.104 177.682 176.600 -0.036 0.000 1.032 344 K CA 0.835 57.093 56.287 -0.048 0.000 1.004 344 K CB 0.598 33.059 32.500 -0.066 0.000 0.804 344 K HN 0.337 nan 8.250 nan 0.000 0.496 345 G N -0.110 108.673 108.800 -0.029 0.000 2.227 345 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.168 345 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.168 345 G C 0.172 175.076 174.900 0.006 0.000 1.006 345 G CA -0.222 44.873 45.100 -0.009 0.000 0.684 345 G HN 0.394 nan 8.290 nan 0.000 0.489 346 A N 0.777 123.596 122.820 -0.001 0.000 2.524 346 A HA 0.394 4.713 4.320 -0.001 0.000 0.271 346 A C 1.342 178.991 177.584 0.109 0.000 1.097 346 A CA 1.355 53.432 52.037 0.067 0.000 0.791 346 A CB -0.477 18.560 19.000 0.062 0.000 1.028 346 A HN 1.008 nan 8.150 nan 0.000 0.518 347 N N 2.205 120.971 118.700 0.110 0.000 2.258 347 N HA -0.162 4.577 4.740 -0.001 0.000 0.187 347 N C 0.785 176.343 175.510 0.080 0.000 1.012 347 N CA 1.806 54.907 53.050 0.085 0.000 0.870 347 N CB 0.039 38.573 38.487 0.079 0.000 0.977 347 N HN 0.752 nan 8.380 nan 0.000 0.434 348 R N -0.580 119.996 120.500 0.126 0.000 2.854 348 R HA 0.222 4.561 4.340 -0.001 0.000 0.271 348 R C -1.606 174.706 176.300 0.021 0.000 0.996 348 R CA -0.816 55.275 56.100 -0.015 0.000 0.961 348 R CB 1.165 31.329 30.300 -0.227 0.000 1.182 348 R HN 0.119 nan 8.270 nan 0.000 0.479 349 D N 1.477 121.851 120.400 -0.043 0.000 2.316 349 D HA 0.092 4.731 4.640 -0.001 0.000 0.245 349 D C -0.666 175.637 176.300 0.005 0.000 1.171 349 D CA -0.036 53.992 54.000 0.046 0.000 0.856 349 D CB 0.406 41.245 40.800 0.065 0.000 1.090 349 D HN 0.379 nan 8.370 nan 0.000 0.476 350 F N 2.025 121.984 119.950 0.016 0.000 2.750 350 F HA 0.113 4.640 4.527 -0.001 0.000 0.297 350 F C 2.146 177.764 175.800 -0.303 0.000 1.138 350 F CA -0.325 57.584 58.000 -0.152 0.000 1.346 350 F CB 0.167 38.981 39.000 -0.310 0.000 0.965 350 F HN 0.433 nan 8.300 nan 0.000 0.514 351 S N -0.112 115.625 115.700 0.062 0.000 2.507 351 S HA -0.220 4.249 4.470 -0.001 0.000 0.235 351 S C 1.960 176.564 174.600 0.007 0.000 0.988 351 S CA 0.679 58.891 58.200 0.020 0.000 0.944 351 S CB -1.177 62.066 63.200 0.071 0.000 0.762 351 S HN 0.500 nan 8.310 nan 0.000 0.526 352 F N 1.103 121.113 119.950 0.100 0.000 2.333 352 F HA 0.179 4.705 4.527 -0.001 0.000 0.300 352 F C 1.724 177.598 175.800 0.123 0.000 1.083 352 F CA -0.105 57.960 58.000 0.109 0.000 1.395 352 F CB -0.768 38.305 39.000 0.122 0.000 1.056 352 F HN 0.103 nan 8.300 nan 0.000 0.529 353 I N 1.530 121.733 120.570 -0.613 0.000 2.423 353 I HA -0.267 3.902 4.170 -0.001 0.000 0.254 353 I C 2.248 178.338 176.117 -0.044 0.000 1.151 353 I CA 1.370 62.486 61.300 -0.306 0.000 1.421 353 I CB -0.912 36.952 38.000 -0.228 0.000 1.079 353 I HN 0.343 nan 8.210 nan 0.000 0.431 354 I N -0.085 120.475 120.570 -0.017 0.000 3.030 354 I HA -0.164 4.006 4.170 -0.001 0.000 0.270 354 I C 2.056 178.209 176.117 0.060 0.000 1.211 354 I CA 0.497 61.814 61.300 0.029 0.000 1.479 354 I CB -0.221 37.793 38.000 0.023 0.000 1.105 354 I HN 0.085 nan 8.210 nan 0.000 0.447 355 K N 0.700 121.154 120.400 0.091 0.000 2.288 355 K HA -0.022 4.297 4.320 -0.001 0.000 0.201 355 K C 0.573 177.242 176.600 0.115 0.000 1.048 355 K CA 0.584 56.937 56.287 0.109 0.000 0.956 355 K CB 0.021 32.608 32.500 0.145 0.000 0.746 355 K HN 0.392 nan 8.250 nan 0.000 0.461 356 Q N 0.559 120.434 119.800 0.124 0.000 2.260 356 Q HA 0.209 4.548 4.340 -0.001 0.000 0.238 356 Q C -0.766 175.291 176.000 0.096 0.000 0.948 356 Q CA -0.353 55.527 55.803 0.128 0.000 0.895 356 Q CB 1.267 30.100 28.738 0.158 0.000 1.218 356 Q HN 0.154 nan 8.270 nan 0.000 0.470 357 N N -0.705 118.053 118.700 0.097 0.000 2.404 357 N HA 0.641 5.380 4.740 -0.001 0.000 0.297 357 N C -0.221 175.305 175.510 0.027 0.000 1.163 357 N CA -0.199 52.900 53.050 0.082 0.000 0.864 357 N CB 1.724 40.284 38.487 0.122 0.000 1.247 357 N HN 0.757 nan 8.380 nan 0.000 0.510 358 G N 0.392 109.213 108.800 0.035 0.000 2.562 358 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.250 358 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.250 358 G C 0.446 175.243 174.900 -0.173 0.000 1.269 358 G CA 0.084 45.151 45.100 -0.055 0.000 0.919 358 G HN 0.510 nan 8.290 nan 0.000 0.574 359 M N -0.288 119.010 119.600 -0.503 0.000 2.476 359 M HA 0.313 4.792 4.480 -0.001 0.000 0.262 359 M C 0.371 176.286 176.300 -0.641 0.000 1.111 359 M CA 0.767 55.698 55.300 -0.615 0.000 1.127 359 M CB 0.133 32.172 32.600 -0.936 0.000 1.376 359 M HN 0.241 nan 8.290 nan 0.000 0.465 360 F N -0.715 119.128 119.950 -0.178 0.000 2.450 360 F HA 0.538 5.064 4.527 -0.002 0.000 0.328 360 F C 0.287 176.033 175.800 -0.089 0.000 1.068 360 F CA -1.062 56.854 58.000 -0.140 0.000 1.007 360 F CB 1.427 40.312 39.000 -0.191 0.000 1.251 360 F HN -0.316 nan 8.300 nan 0.000 0.492 361 S N 0.465 116.268 115.700 0.172 0.000 2.535 361 S HA 0.443 4.912 4.470 -0.001 0.000 0.272 361 S C -1.634 173.095 174.600 0.215 0.000 1.149 361 S CA -0.635 57.652 58.200 0.146 0.000 0.888 361 S CB 0.720 64.019 63.200 0.164 0.000 1.110 361 S HN 0.284 nan 8.310 nan 0.000 0.463 362 F N 3.470 123.502 119.950 0.137 0.000 2.466 362 F HA 0.165 4.691 4.527 -0.001 0.000 0.363 362 F C 2.035 177.998 175.800 0.271 0.000 1.109 362 F CA -0.826 57.247 58.000 0.122 0.000 1.161 362 F CB 0.608 39.594 39.000 -0.024 0.000 1.117 362 F HN 0.713 nan 8.300 nan 0.000 0.539 363 S N 1.978 117.960 115.700 0.470 0.000 2.442 363 S HA 0.012 4.481 4.470 -0.001 0.000 0.236 363 S C 1.460 176.371 174.600 0.519 0.000 1.007 363 S CA 0.557 59.058 58.200 0.502 0.000 0.965 363 S CB -0.639 62.804 63.200 0.406 0.000 0.773 363 S HN 1.292 nan 8.310 nan 0.000 0.504 364 G N 0.504 109.493 108.800 0.314 0.000 2.325 364 G HA2 -0.085 3.874 3.960 -0.001 0.000 0.248 364 G HA3 -0.085 3.874 3.960 -0.001 0.000 0.248 364 G C -0.620 174.379 174.900 0.165 0.000 1.108 364 G CA -0.039 45.173 45.100 0.187 0.000 0.881 364 G HN 0.419 nan 8.290 nan 0.000 0.494 365 L N -0.225 121.075 121.223 0.129 0.000 2.354 365 L HA 0.775 5.114 4.340 -0.001 0.000 0.264 365 L C 0.898 177.796 176.870 0.047 0.000 1.008 365 L CA -0.546 54.363 54.840 0.114 0.000 0.819 365 L CB 1.870 44.019 42.059 0.150 0.000 1.339 365 L HN 0.151 nan 8.230 nan 0.000 0.420 366 T N 1.379 115.961 114.554 0.046 0.000 2.899 366 T HA 0.075 4.425 4.350 -0.001 0.000 0.295 366 T C 1.232 175.942 174.700 0.017 0.000 1.033 366 T CA -0.227 61.885 62.100 0.021 0.000 1.084 366 T CB 0.677 69.563 68.868 0.029 0.000 0.979 366 T HN 0.502 nan 8.240 nan 0.000 0.532 367 K N 1.875 122.276 120.400 0.002 0.000 2.113 367 K HA -0.176 4.144 4.320 -0.001 0.000 0.208 367 K C 1.434 178.042 176.600 0.013 0.000 1.047 367 K CA 1.837 58.127 56.287 0.005 0.000 0.928 367 K CB 0.049 32.549 32.500 -0.001 0.000 0.716 367 K HN 0.525 nan 8.250 nan 0.000 0.446 368 E N 0.293 120.503 120.200 0.017 0.000 2.158 368 E HA -0.063 4.286 4.350 -0.001 0.000 0.191 368 E C 2.084 178.706 176.600 0.035 0.000 0.982 368 E CA 0.781 57.194 56.400 0.021 0.000 0.823 368 E CB 0.020 29.732 29.700 0.020 0.000 0.766 368 E HN 0.370 nan 8.360 nan 0.000 0.468 369 Q N 0.028 119.856 119.800 0.047 0.000 2.079 369 Q HA -0.075 4.264 4.340 -0.001 0.000 0.200 369 Q C 2.170 178.214 176.000 0.074 0.000 0.974 369 Q CA 1.164 57.010 55.803 0.071 0.000 0.840 369 Q CB 0.011 28.800 28.738 0.084 0.000 0.898 369 Q HN 0.152 nan 8.270 nan 0.000 0.430 370 V N 1.472 121.420 119.914 0.057 0.000 2.287 370 V HA -0.271 3.848 4.120 -0.001 0.000 0.248 370 V C 2.180 178.285 176.094 0.019 0.000 1.053 370 V CA 1.630 63.958 62.300 0.046 0.000 1.027 370 V CB -0.550 31.296 31.823 0.038 0.000 0.646 370 V HN 0.384 nan 8.190 nan 0.000 0.447 371 L N -0.930 120.297 121.223 0.007 0.000 2.191 371 L HA -0.129 4.210 4.340 -0.001 0.000 0.212 371 L C 2.777 179.644 176.870 -0.005 0.000 1.103 371 L CA 1.174 56.004 54.840 -0.018 0.000 0.769 371 L CB -0.767 41.284 42.059 -0.013 0.000 0.908 371 L HN 0.263 nan 8.230 nan 0.000 0.438 372 R N 0.598 121.121 120.500 0.039 0.000 2.073 372 R HA -0.098 4.241 4.340 -0.001 0.000 0.234 372 R C 2.292 178.678 176.300 0.142 0.000 1.134 372 R CA 1.293 57.438 56.100 0.074 0.000 0.952 372 R CB -0.497 29.879 30.300 0.127 0.000 0.850 372 R HN 0.381 nan 8.270 nan 0.000 0.433 373 L N 0.196 121.531 121.223 0.187 0.000 2.017 373 L HA -0.198 4.141 4.340 -0.001 0.000 0.208 373 L C 2.729 179.672 176.870 0.121 0.000 1.073 373 L CA 1.477 56.483 54.840 0.277 0.000 0.745 373 L CB -0.497 41.658 42.059 0.159 0.000 0.894 373 L HN 0.179 nan 8.230 nan 0.000 0.432 374 R N -0.030 120.418 120.500 -0.087 0.000 2.070 374 R HA -0.146 4.193 4.340 -0.001 0.000 0.232 374 R C 2.222 178.418 176.300 -0.173 0.000 1.138 374 R CA 1.342 57.245 56.100 -0.329 0.000 0.936 374 R CB -0.469 29.530 30.300 -0.501 0.000 0.839 374 R HN 0.393 nan 8.270 nan 0.000 0.429 375 E N 0.841 120.969 120.200 -0.120 0.000 2.077 375 E HA -0.174 4.175 4.350 -0.001 0.000 0.193 375 E C 1.925 178.433 176.600 -0.154 0.000 0.989 375 E CA 1.226 57.563 56.400 -0.104 0.000 0.800 375 E CB -0.023 29.627 29.700 -0.084 0.000 0.746 375 E HN 0.480 nan 8.360 nan 0.000 0.452 376 E N -0.495 119.543 120.200 -0.271 0.000 2.190 376 E HA 0.051 4.400 4.350 -0.001 0.000 0.191 376 E C 0.662 176.790 176.600 -0.786 0.000 0.978 376 E CA 0.419 56.457 56.400 -0.603 0.000 0.839 376 E CB 0.119 29.220 29.700 -0.998 0.000 0.787 376 E HN 0.100 nan 8.360 nan 0.000 0.473 377 F N -0.372 119.592 119.950 0.023 0.000 2.697 377 F HA 0.502 5.028 4.527 -0.001 0.000 0.386 377 F C 1.644 177.496 175.800 0.087 0.000 1.154 377 F CA -0.795 57.235 58.000 0.049 0.000 1.108 377 F CB 0.445 39.474 39.000 0.048 0.000 1.429 377 F HN -0.182 nan 8.300 nan 0.000 0.509 378 G N -0.232 108.779 108.800 0.352 0.000 3.141 378 G HA2 0.283 4.242 3.960 -0.001 0.000 0.218 378 G HA3 0.283 4.242 3.960 -0.001 0.000 0.218 378 G C -0.457 174.723 174.900 0.466 0.000 1.170 378 G CA 0.032 45.346 45.100 0.357 0.000 0.769 378 G HN 0.220 nan 8.290 nan 0.000 0.546 379 V N 1.254 121.368 119.914 0.334 0.000 2.455 379 V HA 0.253 4.372 4.120 -0.001 0.000 0.273 379 V C -0.743 175.486 176.094 0.225 0.000 1.045 379 V CA -0.637 61.832 62.300 0.282 0.000 0.976 379 V CB 0.080 32.004 31.823 0.169 0.000 0.993 379 V HN 0.221 nan 8.190 nan 0.000 0.475 380 Y N 3.529 123.916 120.300 0.144 0.000 2.402 380 Y HA 0.698 5.247 4.550 -0.001 0.000 0.332 380 Y C 0.425 176.357 175.900 0.054 0.000 0.960 380 Y CA -0.324 57.848 58.100 0.120 0.000 1.228 380 Y CB 1.577 40.137 38.460 0.166 0.000 1.120 380 Y HN 0.763 nan 8.280 nan 0.000 0.491 381 A N 2.363 125.263 122.820 0.134 0.000 2.386 381 A HA 0.782 5.101 4.320 -0.001 0.000 0.308 381 A C -0.991 176.653 177.584 0.101 0.000 1.128 381 A CA -0.829 51.275 52.037 0.111 0.000 0.789 381 A CB 0.921 19.983 19.000 0.103 0.000 1.325 381 A HN 0.419 nan 8.150 nan 0.000 0.437 382 V N 1.521 121.495 119.914 0.100 0.000 2.740 382 V HA 0.223 4.342 4.120 -0.001 0.000 0.303 382 V C 1.814 177.958 176.094 0.084 0.000 1.054 382 V CA 0.920 63.273 62.300 0.088 0.000 1.106 382 V CB 1.077 32.948 31.823 0.080 0.000 0.957 382 V HN 1.247 nan 8.190 nan 0.000 0.486 383 A N 3.792 126.649 122.820 0.061 0.000 2.084 383 A HA -0.142 4.178 4.320 -0.001 0.000 0.221 383 A C 2.209 179.812 177.584 0.031 0.000 1.161 383 A CA 1.884 53.946 52.037 0.041 0.000 0.653 383 A CB -0.568 18.449 19.000 0.028 0.000 0.802 383 A HN 1.133 nan 8.150 nan 0.000 0.457 384 S N -1.776 113.961 115.700 0.062 0.000 2.595 384 S HA 0.298 4.767 4.470 -0.001 0.000 0.235 384 S C 1.495 176.056 174.600 -0.064 0.000 0.974 384 S CA 1.083 59.293 58.200 0.016 0.000 0.942 384 S CB -0.617 62.723 63.200 0.234 0.000 0.766 384 S HN 1.944 nan 8.310 nan 0.000 0.536 385 G N 1.187 110.031 108.800 0.074 0.000 2.159 385 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.256 385 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.256 385 G C 0.107 175.201 174.900 0.323 0.000 0.977 385 G CA 0.070 45.248 45.100 0.130 0.000 0.652 385 G HN 0.680 nan 8.290 nan 0.000 0.531 386 R N 0.400 121.142 120.500 0.404 0.000 2.449 386 R HA 0.435 4.774 4.340 -0.001 0.000 0.296 386 R C 0.497 176.919 176.300 0.203 0.000 1.047 386 R CA 0.578 56.872 56.100 0.323 0.000 1.018 386 R CB 0.486 30.873 30.300 0.145 0.000 0.962 386 R HN 0.672 nan 8.270 nan 0.000 0.428 387 V N 1.505 121.534 119.914 0.191 0.000 2.680 387 V HA 0.380 4.500 4.120 -0.001 0.000 0.309 387 V C -0.469 175.716 176.094 0.151 0.000 1.052 387 V CA -1.083 61.285 62.300 0.113 0.000 0.908 387 V CB 1.835 33.666 31.823 0.014 0.000 1.001 387 V HN 0.849 nan 8.190 nan 0.000 0.431 388 N N 2.719 121.495 118.700 0.127 0.000 2.437 388 N HA 0.307 5.046 4.740 -0.001 0.000 0.243 388 N C 0.745 176.185 175.510 -0.117 0.000 1.041 388 N CA -0.509 52.569 53.050 0.046 0.000 0.940 388 N CB 1.774 40.313 38.487 0.088 0.000 1.133 388 N HN 0.622 nan 8.380 nan 0.000 0.506 389 V N 3.860 123.674 119.914 -0.167 0.000 2.568 389 V HA -0.251 3.868 4.120 -0.001 0.000 0.253 389 V C 2.271 178.275 176.094 -0.149 0.000 1.072 389 V CA 2.140 64.327 62.300 -0.188 0.000 1.084 389 V CB -0.751 30.980 31.823 -0.153 0.000 0.676 389 V HN 0.868 nan 8.190 nan 0.000 0.469 390 A N 0.190 122.926 122.820 -0.140 0.000 2.076 390 A HA -0.108 4.211 4.320 -0.001 0.000 0.220 390 A C 2.229 179.692 177.584 -0.203 0.000 1.160 390 A CA 1.734 53.679 52.037 -0.153 0.000 0.653 390 A CB -0.721 18.191 19.000 -0.148 0.000 0.801 390 A HN 0.576 nan 8.150 nan 0.000 0.455 391 G N -1.588 107.112 108.800 -0.166 0.000 2.880 391 G HA2 0.324 4.283 3.960 -0.001 0.000 0.209 391 G HA3 0.324 4.283 3.960 -0.001 0.000 0.209 391 G C 0.519 175.342 174.900 -0.128 0.000 1.157 391 G CA -0.211 44.799 45.100 -0.150 0.000 0.779 391 G HN 0.459 nan 8.290 nan 0.000 0.539 392 M N 1.975 121.492 119.600 -0.138 0.000 2.188 392 M HA 0.390 4.869 4.480 -0.001 0.000 0.357 392 M C 0.005 176.256 176.300 -0.082 0.000 1.204 392 M CA -0.220 55.012 55.300 -0.114 0.000 1.095 392 M CB 1.912 34.420 32.600 -0.153 0.000 1.604 392 M HN 0.064 nan 8.290 nan 0.000 0.464 393 T N -0.898 113.623 114.554 -0.054 0.000 2.908 393 T HA 0.518 4.867 4.350 -0.001 0.000 0.290 393 T C -2.131 172.560 174.700 -0.016 0.000 1.034 393 T CA -1.915 60.164 62.100 -0.036 0.000 1.010 393 T CB 1.762 70.610 68.868 -0.033 0.000 1.068 393 T HN 0.448 nan 8.240 nan 0.000 0.481 394 P HA -0.087 nan 4.420 nan 0.000 0.223 394 P C 0.389 177.691 177.300 0.003 0.000 1.144 394 P CA 1.108 64.209 63.100 0.002 0.000 0.783 394 P CB 0.151 31.853 31.700 0.003 0.000 0.771 395 D N 0.370 120.770 120.400 0.001 0.000 2.120 395 D HA -0.124 4.515 4.640 -0.001 0.000 0.202 395 D C 1.737 178.042 176.300 0.008 0.000 0.972 395 D CA 1.323 55.326 54.000 0.005 0.000 0.837 395 D CB -0.392 40.410 40.800 0.004 0.000 0.989 395 D HN 0.256 nan 8.370 nan 0.000 0.469 396 N N 0.031 118.735 118.700 0.006 0.000 2.446 396 N HA -0.071 4.668 4.740 -0.001 0.000 0.179 396 N C 1.453 176.971 175.510 0.013 0.000 1.054 396 N CA 0.281 53.339 53.050 0.013 0.000 0.905 396 N CB -0.328 38.167 38.487 0.014 0.000 0.973 396 N HN 0.065 nan 8.380 nan 0.000 0.448 397 M N 1.044 120.651 119.600 0.012 0.000 2.113 397 M HA -0.179 4.300 4.480 -0.001 0.000 0.255 397 M C 1.968 178.285 176.300 0.028 0.000 1.073 397 M CA 2.067 57.385 55.300 0.030 0.000 1.091 397 M CB -0.675 31.945 32.600 0.033 0.000 1.309 397 M HN 0.335 nan 8.290 nan 0.000 0.407 398 A N 0.113 122.940 122.820 0.012 0.000 1.855 398 A HA -0.067 4.252 4.320 -0.001 0.000 0.215 398 A C -0.205 177.376 177.584 -0.006 0.000 1.191 398 A CA 1.635 53.672 52.037 -0.000 0.000 0.613 398 A CB -2.355 16.645 19.000 -0.001 0.000 0.829 398 A HN 0.512 nan 8.150 nan 0.000 0.442 399 P HA -0.199 nan 4.420 nan 0.000 0.216 399 P C 1.733 179.014 177.300 -0.031 0.000 1.154 399 P CA 1.551 64.649 63.100 -0.003 0.000 0.865 399 P CB -0.264 31.452 31.700 0.027 0.000 0.789 400 L N 0.258 121.477 121.223 -0.006 0.000 1.976 400 L HA -0.126 4.214 4.340 -0.001 0.000 0.209 400 L C 2.447 179.301 176.870 -0.027 0.000 1.071 400 L CA 1.872 56.710 54.840 -0.003 0.000 0.746 400 L CB -1.692 40.385 42.059 0.029 0.000 0.890 400 L HN -0.049 nan 8.230 nan 0.000 0.432 401 C N 0.365 119.664 119.300 -0.002 0.000 2.413 401 C HA -0.137 4.322 4.460 -0.001 0.000 0.277 401 C C 2.631 177.552 174.990 -0.115 0.000 1.265 401 C CA 1.069 60.054 59.018 -0.055 0.000 1.752 401 C CB -1.048 26.650 27.740 -0.071 0.000 1.998 401 C HN 0.624 nan 8.230 nan 0.000 0.489 402 E N 0.781 120.914 120.200 -0.113 0.000 2.077 402 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 402 E C 2.401 178.841 176.600 -0.267 0.000 0.989 402 E CA 1.385 57.700 56.400 -0.142 0.000 0.800 402 E CB -0.292 29.346 29.700 -0.103 0.000 0.746 402 E HN 0.705 nan 8.360 nan 0.000 0.452 403 A N 1.693 124.270 122.820 -0.404 0.000 1.858 403 A HA -0.161 4.158 4.320 -0.001 0.000 0.216 403 A C 2.219 179.543 177.584 -0.434 0.000 1.190 403 A CA 1.010 52.563 52.037 -0.808 0.000 0.617 403 A CB -0.650 17.892 19.000 -0.763 0.000 0.827 403 A HN 0.122 nan 8.150 nan 0.000 0.443 404 I N -0.307 120.143 120.570 -0.200 0.000 2.264 404 I HA -0.169 4.000 4.170 -0.001 0.000 0.248 404 I C 1.241 177.314 176.117 -0.073 0.000 1.111 404 I CA 0.544 61.795 61.300 -0.081 0.000 1.382 404 I CB -0.452 37.517 38.000 -0.050 0.000 1.060 404 I HN 0.093 nan 8.210 nan 0.000 0.418 408 V N -1.140 118.807 119.914 0.054 0.000 3.661 408 V HA 0.464 4.584 4.120 -0.001 0.000 0.271 408 V C 1.026 177.173 176.094 0.088 0.000 1.315 408 V CA -0.048 62.311 62.300 0.098 0.000 1.072 408 V CB -0.621 31.275 31.823 0.122 0.000 0.830 408 V HN 0.347 nan 8.190 nan 0.000 0.443 409 L N 0.000 121.274 121.223 0.086 0.000 2.949 409 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 409 L CA 0.000 54.903 54.840 0.105 0.000 0.813 409 L CB 0.000 42.138 42.059 0.131 0.000 0.961 409 L HN 0.000 nan 8.230 nan 0.000 0.502