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 2vq7_1_D DATA FIRST_RESID 8 DATA SEQUENCE TRIAILGAGP SGMAQLRAFQ SAQEKGAEIP ELVCFEKQAD WGGQWNYTWR DATA SEQUENCE TGLDENGEPV HSSMYRYLWS NGPKECLEFA DYTFDEHFGK PIASYPPREV DATA SEQUENCE LWDYIKGRVE KAGVRKYIRF NTAVRHVEFN EDSQTFTVTV QDHTTDTIYS DATA SEQUENCE AAFDYVVCCT GHFSTPYVPE FEGFEKFGGR ILHAHDFRDA LEFKDKTVLL DATA SEQUENCE VGSSYSAEDI GSQCYKYGAK KLISCYRTAP MGYKWPENWD ERPNLVRVDT DATA SEQUENCE ENAYFADGSS EKVDAIILCT GYIHHFPFLN DDLRLVTNNR LWPLNLYKGV DATA SEQUENCE VWEDNPKFFY IGMQDQWYSF NMFDAQAWYA RDVIMGRLPL PSKEEMKADS DATA SEQUENCE MAWREKELTL VTAEEMYTYQ GDYIQNLIDM TDYPSFDIPA TNKTFLEWKH DATA SEQUENCE HKKENIMTFR DHSYRSLMTG TMAPKHHTPW IDALDDSLEA YLS 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.734 174.700 0.056 0.000 1.109 8 T CA 0.000 62.142 62.100 0.071 0.000 1.349 8 T CB 0.000 68.946 68.868 0.131 0.000 0.612 9 R N 3.707 124.275 120.500 0.113 0.000 2.564 9 R HA 0.716 5.056 4.340 0.000 0.000 0.284 9 R C -1.234 175.234 176.300 0.280 0.000 1.031 9 R CA -0.852 55.320 56.100 0.120 0.000 0.904 9 R CB 0.985 31.307 30.300 0.037 0.000 1.199 9 R HN 0.563 nan 8.270 nan 0.000 0.443 10 I N 2.660 123.326 120.570 0.159 0.000 2.474 10 I HA 0.516 4.686 4.170 0.000 0.000 0.294 10 I C -0.062 175.967 176.117 -0.146 0.000 1.005 10 I CA -1.008 60.315 61.300 0.039 0.000 1.113 10 I CB 1.615 39.463 38.000 -0.254 0.000 1.289 10 I HN 0.702 nan 8.210 nan 0.000 0.436 11 A N 7.326 129.864 122.820 -0.469 0.000 2.288 11 A HA 0.829 5.149 4.320 0.000 0.000 0.320 11 A C -0.528 176.755 177.584 -0.503 0.000 1.217 11 A CA -0.432 51.097 52.037 -0.846 0.000 0.840 11 A CB 0.613 18.792 19.000 -1.369 0.000 1.179 11 A HN 0.620 nan 8.150 nan 0.000 0.504 12 I N 3.057 123.371 120.570 -0.427 0.000 2.362 12 I HA 0.253 4.423 4.170 0.000 0.000 0.289 12 I C -0.701 175.269 176.117 -0.244 0.000 0.994 12 I CA -0.246 60.870 61.300 -0.308 0.000 1.158 12 I CB 1.663 39.509 38.000 -0.257 0.000 1.315 12 I HN 0.506 nan 8.210 nan 0.000 0.451 13 L N 7.063 128.153 121.223 -0.221 0.000 2.288 13 L HA 0.722 5.062 4.340 0.000 0.000 0.283 13 L C 0.476 177.269 176.870 -0.129 0.000 1.072 13 L CA -0.422 54.308 54.840 -0.183 0.000 0.862 13 L CB 0.266 42.163 42.059 -0.270 0.000 1.245 13 L HN 0.885 nan 8.230 nan 0.000 0.432 14 G N 2.456 111.192 108.800 -0.107 0.000 2.742 14 G HA2 0.181 4.141 3.960 0.000 0.000 0.686 14 G HA3 0.181 4.141 3.960 0.000 0.000 0.686 14 G C -0.507 174.364 174.900 -0.048 0.000 1.220 14 G CA -0.341 44.714 45.100 -0.076 0.000 0.783 14 G HN 0.756 nan 8.290 nan 0.000 0.646 15 A N 1.031 123.858 122.820 0.012 0.000 2.812 15 A HA 0.809 5.129 4.320 0.000 0.000 0.294 15 A C 1.195 178.886 177.584 0.179 0.000 1.014 15 A CA 1.095 53.198 52.037 0.109 0.000 1.024 15 A CB -0.122 18.988 19.000 0.183 0.000 1.162 15 A HN 2.222 nan 8.150 nan 0.000 0.511 16 G N 0.140 108.998 108.800 0.096 0.000 2.570 16 G HA2 0.398 4.358 3.960 0.000 0.000 0.276 16 G HA3 0.398 4.358 3.960 0.000 0.000 0.276 16 G C -1.140 173.788 174.900 0.047 0.000 1.346 16 G CA -0.994 44.180 45.100 0.123 0.000 1.034 16 G HN 0.110 nan 8.290 nan 0.000 0.512 17 P HA -0.152 nan 4.420 nan 0.000 0.218 17 P C 2.190 179.473 177.300 -0.028 0.000 1.152 17 P CA 1.996 65.079 63.100 -0.028 0.000 0.857 17 P CB 0.153 31.911 31.700 0.097 0.000 0.787 18 S N -1.189 114.423 115.700 -0.148 0.000 2.357 18 S HA -0.039 4.431 4.470 0.000 0.000 0.221 18 S C 2.179 176.751 174.600 -0.046 0.000 1.031 18 S CA 1.438 59.556 58.200 -0.136 0.000 0.982 18 S CB -1.328 61.713 63.200 -0.265 0.000 0.853 18 S HN 0.261 nan 8.310 nan 0.000 0.458 19 G N 1.424 110.194 108.800 -0.051 0.000 2.402 19 G HA2 -0.175 3.785 3.960 0.000 0.000 0.216 19 G HA3 -0.175 3.785 3.960 0.000 0.000 0.216 19 G C 1.397 176.272 174.900 -0.042 0.000 1.162 19 G CA 0.718 45.788 45.100 -0.050 0.000 0.777 19 G HN 0.382 nan 8.290 nan 0.000 0.539 20 M N 0.948 120.521 119.600 -0.045 0.000 2.080 20 M HA -0.061 4.419 4.480 0.000 0.000 0.260 20 M C 3.026 179.252 176.300 -0.124 0.000 1.068 20 M CA 1.593 56.826 55.300 -0.112 0.000 1.109 20 M CB -0.261 32.196 32.600 -0.238 0.000 1.342 20 M HN 0.302 nan 8.290 nan 0.000 0.405 21 A N -0.527 122.257 122.820 -0.060 0.000 1.933 21 A HA -0.233 4.087 4.320 0.000 0.000 0.218 21 A C 2.007 179.576 177.584 -0.025 0.000 1.175 21 A CA 1.886 53.933 52.037 0.017 0.000 0.628 21 A CB -0.685 18.417 19.000 0.169 0.000 0.814 21 A HN 0.458 nan 8.150 nan 0.000 0.444 22 Q N -0.105 119.664 119.800 -0.051 0.000 2.079 22 Q HA -0.046 4.294 4.340 0.000 0.000 0.200 22 Q C 1.870 177.818 176.000 -0.087 0.000 0.974 22 Q CA 1.616 57.359 55.803 -0.100 0.000 0.840 22 Q CB -0.470 28.223 28.738 -0.074 0.000 0.898 22 Q HN 0.673 nan 8.270 nan 0.000 0.430 23 L N -0.265 120.914 121.223 -0.074 0.000 2.027 23 L HA -0.149 4.191 4.340 0.000 0.000 0.206 23 L C 2.506 179.310 176.870 -0.111 0.000 1.074 23 L CA 1.374 56.170 54.840 -0.073 0.000 0.745 23 L CB -0.447 41.596 42.059 -0.027 0.000 0.898 23 L HN 0.161 nan 8.230 nan 0.000 0.433 24 R N 0.912 121.319 120.500 -0.155 0.000 2.091 24 R HA -0.164 4.176 4.340 0.000 0.000 0.238 24 R C 2.177 178.240 176.300 -0.396 0.000 1.136 24 R CA 1.770 57.750 56.100 -0.200 0.000 0.959 24 R CB -0.742 29.456 30.300 -0.171 0.000 0.856 24 R HN 0.323 nan 8.270 nan 0.000 0.437 25 A N -0.435 121.973 122.820 -0.687 0.000 1.883 25 A HA -0.131 4.189 4.320 0.000 0.000 0.217 25 A C 2.132 179.165 177.584 -0.918 0.000 1.186 25 A CA 1.643 52.846 52.037 -1.391 0.000 0.624 25 A CB -0.835 17.340 19.000 -1.375 0.000 0.822 25 A HN 0.389 nan 8.150 nan 0.000 0.444 26 F N -0.242 119.390 119.950 -0.530 0.000 2.113 26 F HA -0.153 4.374 4.527 -0.000 0.000 0.297 26 F C 2.687 178.304 175.800 -0.305 0.000 1.103 26 F CA 1.704 59.461 58.000 -0.404 0.000 1.248 26 F CB -0.419 38.347 39.000 -0.391 0.000 0.999 26 F HN 0.275 nan 8.300 nan 0.000 0.475 27 Q N 0.375 120.129 119.800 -0.075 0.000 2.096 27 Q HA -0.183 4.157 4.340 0.000 0.000 0.204 27 Q C 2.223 178.176 176.000 -0.079 0.000 0.982 27 Q CA 2.017 57.794 55.803 -0.043 0.000 0.850 27 Q CB -0.371 28.358 28.738 -0.015 0.000 0.901 27 Q HN 0.329 nan 8.270 nan 0.000 0.422 28 S N 0.341 115.946 115.700 -0.158 0.000 2.382 28 S HA -0.113 4.357 4.470 0.000 0.000 0.228 28 S C 1.904 176.445 174.600 -0.098 0.000 1.027 28 S CA 1.094 59.229 58.200 -0.108 0.000 0.991 28 S CB -0.253 62.898 63.200 -0.083 0.000 0.823 28 S HN 0.575 nan 8.310 nan 0.000 0.469 29 A N 0.926 123.645 122.820 -0.169 0.000 1.897 29 A HA -0.119 4.201 4.320 0.000 0.000 0.215 29 A C 2.066 179.617 177.584 -0.055 0.000 1.181 29 A CA 1.442 53.405 52.037 -0.123 0.000 0.620 29 A CB -0.608 18.280 19.000 -0.186 0.000 0.821 29 A HN 0.551 nan 8.150 nan 0.000 0.443 30 Q N -0.549 119.228 119.800 -0.038 0.000 2.084 30 Q HA -0.250 4.090 4.340 0.000 0.000 0.202 30 Q C 1.976 177.970 176.000 -0.009 0.000 0.978 30 Q CA 1.899 57.695 55.803 -0.012 0.000 0.844 30 Q CB -0.141 28.599 28.738 0.004 0.000 0.898 30 Q HN 0.643 nan 8.270 nan 0.000 0.426 31 E N 0.817 121.009 120.200 -0.012 0.000 2.204 31 E HA -0.163 4.187 4.350 0.000 0.000 0.195 31 E C 0.937 177.536 176.600 -0.002 0.000 0.990 31 E CA 1.360 57.757 56.400 -0.005 0.000 0.821 31 E CB 0.091 29.788 29.700 -0.005 0.000 0.750 31 E HN 0.241 nan 8.360 nan 0.000 0.477 32 K N -1.272 119.126 120.400 -0.004 0.000 2.458 32 K HA 0.205 4.525 4.320 0.000 0.000 0.194 32 K C 0.737 177.337 176.600 -0.000 0.000 1.024 32 K CA 0.453 56.741 56.287 0.002 0.000 1.108 32 K CB 0.426 32.930 32.500 0.006 0.000 0.846 32 K HN 0.283 nan 8.250 nan 0.000 0.518 33 G N 0.545 109.343 108.800 -0.003 0.000 2.176 33 G HA2 -0.251 3.709 3.960 0.000 0.000 0.232 33 G HA3 -0.251 3.709 3.960 0.000 0.000 0.232 33 G C 0.142 175.040 174.900 -0.003 0.000 0.986 33 G CA -0.095 45.004 45.100 -0.001 0.000 0.643 33 G HN 0.424 nan 8.290 nan 0.000 0.522 34 A N 0.013 122.829 122.820 -0.008 0.000 2.322 34 A HA 0.666 4.986 4.320 0.000 0.000 0.269 34 A C 0.404 177.985 177.584 -0.005 0.000 1.094 34 A CA 0.060 52.092 52.037 -0.008 0.000 0.807 34 A CB 0.517 19.507 19.000 -0.018 0.000 1.047 34 A HN 0.421 nan 8.150 nan 0.000 0.487 35 E N 1.138 121.336 120.200 -0.003 0.000 2.257 35 E HA 0.361 4.711 4.350 0.000 0.000 0.278 35 E C -0.331 176.268 176.600 -0.003 0.000 1.049 35 E CA -0.126 56.272 56.400 -0.003 0.000 0.876 35 E CB 0.275 29.974 29.700 -0.002 0.000 1.035 35 E HN 0.565 nan 8.360 nan 0.000 0.419 36 I N 1.632 122.195 120.570 -0.012 0.000 2.793 36 I HA 0.604 4.774 4.170 0.000 0.000 0.313 36 I C -2.263 173.799 176.117 -0.092 0.000 0.998 36 I CA -2.558 58.727 61.300 -0.025 0.000 1.140 36 I CB 0.863 38.857 38.000 -0.011 0.000 1.327 36 I HN 0.287 nan 8.210 nan 0.000 0.491 37 P HA 0.140 nan 4.420 nan 0.000 0.273 37 P C -0.942 176.209 177.300 -0.247 0.000 1.250 37 P CA -0.326 62.661 63.100 -0.187 0.000 0.793 37 P CB 0.352 31.904 31.700 -0.246 0.000 1.011 38 E N 0.363 120.468 120.200 -0.159 0.000 2.354 38 E HA 0.242 4.592 4.350 0.000 0.000 0.269 38 E C -0.423 176.034 176.600 -0.239 0.000 1.036 38 E CA -0.096 56.221 56.400 -0.138 0.000 0.876 38 E CB 0.434 30.105 29.700 -0.048 0.000 1.009 38 E HN 0.318 nan 8.360 nan 0.000 0.416 39 L N 1.729 122.769 121.223 -0.305 0.000 2.362 39 L HA 0.501 4.841 4.340 0.000 0.000 0.275 39 L C -0.585 176.171 176.870 -0.189 0.000 0.998 39 L CA -1.046 53.541 54.840 -0.422 0.000 0.820 39 L CB 1.831 43.366 42.059 -0.873 0.000 1.270 39 L HN 0.144 nan 8.230 nan 0.000 0.415 40 V N 1.696 121.491 119.914 -0.197 0.000 2.531 40 V HA 0.367 4.487 4.120 0.000 0.000 0.301 40 V C -0.695 175.043 176.094 -0.593 0.000 1.034 40 V CA -0.592 61.523 62.300 -0.309 0.000 0.865 40 V CB 2.119 33.825 31.823 -0.195 0.000 0.995 40 V HN 0.925 nan 8.190 nan 0.000 0.424 41 C N 6.445 125.399 119.300 -0.578 0.000 2.379 41 C HA 0.796 5.256 4.460 0.000 0.000 0.323 41 C C -0.778 173.844 174.990 -0.613 0.000 1.262 41 C CA -0.614 58.087 59.018 -0.528 0.000 1.581 41 C CB -0.071 27.486 27.740 -0.304 0.000 2.221 41 C HN 0.686 nan 8.230 nan 0.000 0.497 42 F N 4.079 123.878 119.950 -0.251 0.000 2.427 42 F HA 0.610 5.137 4.527 0.000 0.000 0.346 42 F C 0.214 175.874 175.800 -0.232 0.000 1.120 42 F CA -0.211 57.647 58.000 -0.236 0.000 1.033 42 F CB 1.447 40.304 39.000 -0.238 0.000 1.126 42 F HN 0.611 nan 8.300 nan 0.000 0.462 43 E N 2.318 122.493 120.200 -0.041 0.000 2.275 43 E HA 0.320 4.670 4.350 0.000 0.000 0.270 43 E C -0.079 176.563 176.600 0.070 0.000 0.882 43 E CA -0.802 55.581 56.400 -0.028 0.000 0.758 43 E CB 1.488 31.138 29.700 -0.083 0.000 1.195 43 E HN 0.587 nan 8.360 nan 0.000 0.419 44 K N 2.690 123.131 120.400 0.068 0.000 2.243 44 K HA 0.145 4.465 4.320 0.000 0.000 0.201 44 K C 0.421 177.104 176.600 0.137 0.000 1.051 44 K CA 0.222 56.573 56.287 0.107 0.000 0.970 44 K CB 0.192 32.741 32.500 0.081 0.000 0.755 44 K HN 0.450 nan 8.250 nan 0.000 0.465 45 Q N 0.204 120.090 119.800 0.143 0.000 2.500 45 Q HA 0.197 4.537 4.340 0.000 0.000 0.215 45 Q C 0.804 176.934 176.000 0.216 0.000 1.062 45 Q CA 0.073 55.967 55.803 0.151 0.000 0.996 45 Q CB 0.779 29.605 28.738 0.147 0.000 1.239 45 Q HN 0.383 nan 8.270 nan 0.000 0.578 46 A N 0.283 123.170 122.820 0.112 0.000 2.218 46 A HA 0.037 4.357 4.320 0.000 0.000 0.209 46 A C -0.017 177.411 177.584 -0.261 0.000 1.168 46 A CA 0.534 52.580 52.037 0.015 0.000 0.804 46 A CB 0.321 19.317 19.000 -0.008 0.000 0.834 46 A HN 0.640 nan 8.150 nan 0.000 0.482 47 D N -2.160 118.168 120.400 -0.120 0.000 2.583 47 D HA 0.464 5.104 4.640 0.000 0.000 0.248 47 D C -1.035 175.453 176.300 0.315 0.000 1.209 47 D CA -0.563 53.280 54.000 -0.262 0.000 0.848 47 D CB 0.863 41.697 40.800 0.056 0.000 1.431 47 D HN 0.151 nan 8.370 nan 0.000 0.436 48 W N 0.888 122.368 121.300 0.299 0.000 2.213 48 W HA 0.658 5.318 4.660 -0.000 0.000 0.356 48 W C 0.766 177.577 176.519 0.488 0.000 1.273 48 W CA -0.684 56.919 57.345 0.429 0.000 1.391 48 W CB -0.635 29.055 29.460 0.383 0.000 1.187 48 W HN 0.695 nan 8.180 nan 0.000 0.649 49 G N -1.286 107.877 108.800 0.605 0.000 2.296 49 G HA2 0.288 4.248 3.960 0.000 0.000 0.188 49 G HA3 0.288 4.248 3.960 0.000 0.000 0.188 49 G C 0.989 176.178 174.900 0.482 0.000 1.000 49 G CA 0.572 46.020 45.100 0.580 0.000 0.672 49 G HN 1.988 nan 8.290 nan 0.000 0.483 50 G N 0.446 109.458 108.800 0.352 0.000 2.591 50 G HA2 -0.344 3.616 3.960 0.000 0.000 0.298 50 G HA3 -0.344 3.616 3.960 0.000 0.000 0.298 50 G C 1.149 176.226 174.900 0.294 0.000 1.195 50 G CA 1.364 46.627 45.100 0.272 0.000 0.989 50 G HN 0.974 nan 8.290 nan 0.000 0.551 51 Q N -0.280 119.681 119.800 0.268 0.000 2.152 51 Q HA -0.144 4.196 4.340 0.000 0.000 0.206 51 Q C 2.469 178.379 176.000 -0.151 0.000 0.985 51 Q CA 2.584 58.383 55.803 -0.007 0.000 0.863 51 Q CB -0.225 28.372 28.738 -0.236 0.000 0.904 51 Q HN 0.752 nan 8.270 nan 0.000 0.422 52 W N 1.074 122.439 121.300 0.108 0.000 2.825 52 W HA -0.014 4.646 4.660 0.000 0.000 0.243 52 W C 0.705 177.000 176.519 -0.373 0.000 1.293 52 W CA -0.210 57.149 57.345 0.022 0.000 1.403 52 W CB -0.195 29.405 29.460 0.233 0.000 1.134 52 W HN 0.030 nan 8.180 nan 0.000 0.666 53 N N 0.908 119.501 118.700 -0.178 0.000 2.469 53 N HA -0.021 4.719 4.740 0.000 0.000 0.239 53 N C -0.839 174.504 175.510 -0.280 0.000 1.053 53 N CA -0.762 51.996 53.050 -0.487 0.000 0.937 53 N CB -0.149 38.281 38.487 -0.095 0.000 1.163 53 N HN 0.038 nan 8.380 nan 0.000 0.509 54 Y N 2.937 122.978 120.300 -0.432 0.000 2.578 54 Y HA 0.281 4.831 4.550 0.000 0.000 0.339 54 Y C 0.391 176.190 175.900 -0.169 0.000 1.231 54 Y CA 0.624 58.578 58.100 -0.243 0.000 1.461 54 Y CB 0.633 38.974 38.460 -0.198 0.000 1.323 54 Y HN 0.426 nan 8.280 nan 0.000 0.590 55 T N 6.746 120.651 114.554 -1.081 0.000 2.956 55 T HA 0.187 4.537 4.350 0.000 0.000 0.312 55 T C 0.187 174.295 174.700 -0.987 0.000 1.151 55 T CA -0.533 61.081 62.100 -0.811 0.000 1.024 55 T CB 0.266 68.803 68.868 -0.553 0.000 1.140 55 T HN 0.838 nan 8.240 nan 0.000 0.473 56 W N 4.166 125.181 121.300 -0.475 0.000 2.905 56 W HA 0.225 4.885 4.660 -0.000 0.000 0.251 56 W C 0.346 176.742 176.519 -0.205 0.000 1.305 56 W CA -0.589 56.596 57.345 -0.267 0.000 1.465 56 W CB -0.550 28.859 29.460 -0.084 0.000 1.122 56 W HN 0.442 nan 8.180 nan 0.000 0.659 57 R N 1.313 121.220 120.500 -0.988 0.000 2.707 57 R HA 0.418 4.758 4.340 0.000 0.000 0.270 57 R C -0.418 175.635 176.300 -0.413 0.000 1.083 57 R CA 0.382 55.925 56.100 -0.927 0.000 1.182 57 R CB 0.534 30.193 30.300 -1.069 0.000 1.084 57 R HN -0.271 nan 8.270 nan 0.000 0.528 58 T N -0.628 113.764 114.554 -0.271 0.000 3.041 58 T HA 0.435 4.785 4.350 0.000 0.000 0.321 58 T C 0.389 175.046 174.700 -0.072 0.000 1.184 58 T CA 0.368 62.385 62.100 -0.137 0.000 1.050 58 T CB 1.715 70.553 68.868 -0.049 0.000 1.159 58 T HN 0.855 nan 8.240 nan 0.000 0.469 59 G N 3.105 111.898 108.800 -0.011 0.000 4.610 59 G HA2 -0.213 3.747 3.960 0.000 0.000 0.323 59 G HA3 -0.213 3.747 3.960 0.000 0.000 0.323 59 G C -0.776 174.141 174.900 0.029 0.000 1.377 59 G CA 0.305 45.431 45.100 0.043 0.000 1.023 59 G HN 0.723 nan 8.290 nan 0.000 0.755 60 L N 2.882 124.099 121.223 -0.011 0.000 2.346 60 L HA 0.611 4.951 4.340 0.000 0.000 0.276 60 L C 0.333 177.156 176.870 -0.078 0.000 1.006 60 L CA -0.518 54.309 54.840 -0.021 0.000 0.817 60 L CB 1.586 43.642 42.059 -0.007 0.000 1.272 60 L HN 0.817 nan 8.230 nan 0.000 0.421 61 D N 1.756 122.103 120.400 -0.089 0.000 2.447 61 D HA 0.020 4.660 4.640 0.000 0.000 0.265 61 D C 0.911 177.131 176.300 -0.134 0.000 1.250 61 D CA -0.223 53.689 54.000 -0.148 0.000 1.046 61 D CB 0.336 41.059 40.800 -0.128 0.000 1.095 61 D HN 0.625 nan 8.370 nan 0.000 0.555 62 E N -0.035 120.083 120.200 -0.137 0.000 2.331 62 E HA -0.260 4.090 4.350 0.000 0.000 0.199 62 E C 0.233 176.762 176.600 -0.118 0.000 1.008 62 E CA 1.132 57.479 56.400 -0.089 0.000 0.843 62 E CB -0.715 28.959 29.700 -0.044 0.000 0.761 62 E HN 0.589 nan 8.360 nan 0.000 0.507 63 N N -0.259 118.318 118.700 -0.204 0.000 2.236 63 N HA 0.196 4.936 4.740 0.000 0.000 0.196 63 N C 0.825 176.174 175.510 -0.269 0.000 1.114 63 N CA 0.321 53.145 53.050 -0.377 0.000 0.859 63 N CB 1.153 39.085 38.487 -0.924 0.000 0.982 63 N HN 0.337 nan 8.380 nan 0.000 0.493 64 G N 0.560 109.279 108.800 -0.137 0.000 2.176 64 G HA2 -0.245 3.715 3.960 0.000 0.000 0.253 64 G HA3 -0.245 3.715 3.960 0.000 0.000 0.253 64 G C -0.235 174.651 174.900 -0.023 0.000 0.979 64 G CA -0.166 44.899 45.100 -0.058 0.000 0.641 64 G HN 0.201 nan 8.290 nan 0.000 0.530 65 E N 1.565 121.741 120.200 -0.039 0.000 2.354 65 E HA 0.362 4.712 4.350 0.000 0.000 0.269 65 E C -2.224 174.402 176.600 0.044 0.000 1.036 65 E CA -2.148 54.273 56.400 0.034 0.000 0.876 65 E CB 0.528 30.263 29.700 0.058 0.000 1.009 65 E HN 0.186 nan 8.360 nan 0.000 0.416 66 P HA -0.072 nan 4.420 nan 0.000 0.262 66 P C -0.021 177.347 177.300 0.113 0.000 1.182 66 P CA 0.147 63.305 63.100 0.096 0.000 0.761 66 P CB 0.292 32.063 31.700 0.119 0.000 0.795 67 V N 3.899 123.873 119.914 0.100 0.000 2.540 67 V HA -0.093 4.027 4.120 0.000 0.000 0.297 67 V C 1.941 178.149 176.094 0.190 0.000 1.024 67 V CA 0.677 63.019 62.300 0.070 0.000 1.105 67 V CB -0.044 31.752 31.823 -0.046 0.000 0.938 67 V HN 0.690 nan 8.190 nan 0.000 0.482 68 H N 3.282 122.396 119.070 0.072 0.000 2.329 68 H HA 0.071 4.627 4.556 0.000 0.000 0.306 68 H C 1.727 177.150 175.328 0.157 0.000 1.062 68 H CA 1.457 57.579 56.048 0.124 0.000 1.364 68 H CB 0.221 30.027 29.762 0.074 0.000 1.409 68 H HN 0.645 nan 8.280 nan 0.000 0.519 69 S N -0.403 115.332 115.700 0.058 0.000 2.549 69 S HA 0.037 4.507 4.470 0.000 0.000 0.283 69 S C 0.803 175.343 174.600 -0.101 0.000 1.320 69 S CA 0.123 58.297 58.200 -0.043 0.000 1.058 69 S CB 0.605 63.754 63.200 -0.084 0.000 0.882 69 S HN 0.478 nan 8.310 nan 0.000 0.498 70 S N 4.350 120.028 115.700 -0.037 0.000 2.577 70 S HA 0.258 4.728 4.470 0.000 0.000 0.219 70 S C 0.458 175.102 174.600 0.072 0.000 0.962 70 S CA -0.186 58.065 58.200 0.084 0.000 0.921 70 S CB -0.104 63.254 63.200 0.264 0.000 0.789 70 S HN 0.676 nan 8.310 nan 0.000 0.497 71 M N 1.870 121.439 119.600 -0.052 0.000 2.247 71 M HA 0.369 4.849 4.480 0.000 0.000 0.326 71 M C -0.489 175.901 176.300 0.149 0.000 1.134 71 M CA -0.329 54.906 55.300 -0.108 0.000 1.136 71 M CB 0.734 33.204 32.600 -0.217 0.000 1.454 71 M HN 0.306 nan 8.290 nan 0.000 0.467 72 Y N -1.614 118.829 120.300 0.239 0.000 2.634 72 Y HA 0.675 5.225 4.550 0.000 0.000 0.340 72 Y C -0.389 175.501 175.900 -0.017 0.000 1.058 72 Y CA -1.768 56.475 58.100 0.237 0.000 1.081 72 Y CB 0.475 39.096 38.460 0.268 0.000 1.295 72 Y HN 0.391 nan 8.280 nan 0.000 0.487 73 R N 0.816 121.250 120.500 -0.109 0.000 2.640 73 R HA -0.013 4.327 4.340 0.000 0.000 0.270 73 R C -0.864 175.192 176.300 -0.406 0.000 1.024 73 R CA 0.324 56.003 56.100 -0.703 0.000 1.085 73 R CB -0.725 28.781 30.300 -1.323 0.000 0.963 73 R HN 1.046 nan 8.270 nan 0.000 0.426 74 Y N -2.781 117.595 120.300 0.126 0.000 4.879 74 Y HA -0.269 4.281 4.550 -0.000 0.000 0.247 74 Y C 0.452 176.665 175.900 0.521 0.000 0.985 74 Y CA -0.050 58.241 58.100 0.318 0.000 2.000 74 Y CB -2.379 36.180 38.460 0.165 0.000 1.519 74 Y HN 0.576 nan 8.280 nan 0.000 0.613 75 L N 0.911 122.405 121.223 0.451 0.000 2.416 75 L HA 0.312 4.652 4.340 0.000 0.000 0.272 75 L C -0.099 177.156 176.870 0.641 0.000 1.161 75 L CA 0.105 55.159 54.840 0.356 0.000 0.845 75 L CB 0.280 42.194 42.059 -0.242 0.000 1.119 75 L HN 0.189 nan 8.230 nan 0.000 0.464 76 W N 2.710 124.173 121.300 0.272 0.000 2.882 76 W HA 0.396 5.056 4.660 0.000 0.000 0.345 76 W C 0.122 176.804 176.519 0.272 0.000 1.125 76 W CA -1.156 56.347 57.345 0.263 0.000 1.167 76 W CB 1.156 30.805 29.460 0.315 0.000 1.431 76 W HN 0.455 nan 8.180 nan 0.000 0.543 77 S N 1.188 117.187 115.700 0.497 0.000 2.599 77 S HA -0.149 4.321 4.470 0.000 0.000 0.303 77 S C 0.911 175.814 174.600 0.506 0.000 1.267 77 S CA 0.968 59.413 58.200 0.409 0.000 1.055 77 S CB -0.071 63.252 63.200 0.205 0.000 0.790 77 S HN 0.593 nan 8.310 nan 0.000 0.500 78 N N 2.971 121.907 118.700 0.394 0.000 2.205 78 N HA 0.276 5.016 4.740 0.000 0.000 0.201 78 N C 0.501 176.349 175.510 0.563 0.000 1.128 78 N CA -0.334 53.046 53.050 0.551 0.000 0.867 78 N CB 0.387 39.128 38.487 0.423 0.000 0.996 78 N HN 0.520 nan 8.380 nan 0.000 0.503 79 G N 0.444 109.309 108.800 0.109 0.000 2.714 79 G HA2 0.496 4.456 3.960 0.000 0.000 0.292 79 G HA3 0.496 4.456 3.960 0.000 0.000 0.292 79 G C -3.066 171.453 174.900 -0.636 0.000 1.308 79 G CA -1.800 42.994 45.100 -0.510 0.000 0.964 79 G HN -0.112 nan 8.290 nan 0.000 0.484 80 P HA 0.098 nan 4.420 nan 0.000 0.262 80 P C 0.855 177.722 177.300 -0.723 0.000 1.199 80 P CA -0.094 62.417 63.100 -0.981 0.000 0.763 80 P CB 1.136 32.149 31.700 -1.144 0.000 0.790 81 K N 3.987 124.010 120.400 -0.629 0.000 2.127 81 K HA -0.271 4.049 4.320 0.000 0.000 0.212 81 K C 1.315 177.694 176.600 -0.367 0.000 1.050 81 K CA 1.807 57.776 56.287 -0.529 0.000 0.929 81 K CB 0.047 32.106 32.500 -0.735 0.000 0.715 81 K HN 0.497 nan 8.250 nan 0.000 0.457 82 E N -0.440 119.536 120.200 -0.372 0.000 2.482 82 E HA -0.111 4.239 4.350 0.000 0.000 0.196 82 E C 1.723 178.149 176.600 -0.291 0.000 1.047 82 E CA 0.614 56.879 56.400 -0.225 0.000 0.869 82 E CB -0.365 29.240 29.700 -0.159 0.000 0.836 82 E HN 0.362 nan 8.360 nan 0.000 0.520 83 C N 1.388 120.392 119.300 -0.493 0.000 2.618 83 C HA 0.141 4.601 4.460 0.000 0.000 0.264 83 C C 1.894 176.676 174.990 -0.347 0.000 1.334 83 C CA -0.124 58.544 59.018 -0.585 0.000 1.731 83 C CB -0.729 26.294 27.740 -1.196 0.000 1.852 83 C HN 0.491 nan 8.230 nan 0.000 0.566 84 L N -1.053 119.991 121.223 -0.298 0.000 3.229 84 L HA 0.435 4.775 4.340 0.000 0.000 0.286 84 L C 0.157 176.931 176.870 -0.159 0.000 1.239 84 L CA 0.222 54.895 54.840 -0.278 0.000 1.035 84 L CB -0.776 40.911 42.059 -0.620 0.000 1.408 84 L HN 0.174 nan 8.230 nan 0.000 0.593 85 E N 1.536 121.677 120.200 -0.098 0.000 2.392 85 E HA 0.205 4.555 4.350 0.000 0.000 0.264 85 E C -0.873 175.629 176.600 -0.163 0.000 1.024 85 E CA -0.558 55.762 56.400 -0.133 0.000 0.903 85 E CB 0.647 30.347 29.700 0.001 0.000 0.963 85 E HN 0.235 nan 8.360 nan 0.000 0.432 86 F N 2.355 122.321 119.950 0.028 0.000 2.529 86 F HA 0.137 4.664 4.527 -0.000 0.000 0.365 86 F C 1.255 176.971 175.800 -0.139 0.000 1.102 86 F CA 0.057 58.044 58.000 -0.021 0.000 1.271 86 F CB 0.757 39.750 39.000 -0.012 0.000 1.120 86 F HN 0.618 nan 8.300 nan 0.000 0.579 87 A N 1.936 124.735 122.820 -0.034 0.000 2.066 87 A HA -0.108 4.212 4.320 0.000 0.000 0.218 87 A C 1.703 179.142 177.584 -0.241 0.000 1.157 87 A CA 1.384 53.260 52.037 -0.269 0.000 0.670 87 A CB -0.612 18.102 19.000 -0.477 0.000 0.804 87 A HN 0.760 nan 8.150 nan 0.000 0.453 88 D N -3.257 117.033 120.400 -0.184 0.000 2.369 88 D HA 0.065 4.705 4.640 0.000 0.000 0.211 88 D C -0.347 175.994 176.300 0.068 0.000 1.077 88 D CA -0.101 53.830 54.000 -0.114 0.000 0.842 88 D CB -0.096 40.616 40.800 -0.146 0.000 0.947 88 D HN 0.344 nan 8.370 nan 0.000 0.509 89 Y N 1.274 121.548 120.300 -0.042 0.000 2.283 89 Y HA 0.226 4.776 4.550 0.000 0.000 0.329 89 Y C -0.679 175.273 175.900 0.088 0.000 1.181 89 Y CA -0.827 57.262 58.100 -0.019 0.000 1.283 89 Y CB 0.424 38.794 38.460 -0.150 0.000 1.186 89 Y HN -0.055 nan 8.280 nan 0.000 0.436 90 T N 0.180 114.610 114.554 -0.206 0.000 2.847 90 T HA 0.275 4.625 4.350 0.000 0.000 0.279 90 T C 0.904 175.531 174.700 -0.121 0.000 0.984 90 T CA -0.239 61.796 62.100 -0.109 0.000 0.988 90 T CB 0.724 69.565 68.868 -0.044 0.000 1.040 90 T HN 0.391 nan 8.240 nan 0.000 0.528 91 F N 0.583 120.561 119.950 0.047 0.000 2.186 91 F HA 0.013 4.540 4.527 -0.000 0.000 0.299 91 F C 2.281 178.172 175.800 0.151 0.000 1.090 91 F CA 1.217 59.267 58.000 0.084 0.000 1.307 91 F CB -0.594 38.389 39.000 -0.028 0.000 1.019 91 F HN 0.543 nan 8.300 nan 0.000 0.489 92 D N 0.133 120.666 120.400 0.221 0.000 2.104 92 D HA -0.225 4.415 4.640 0.000 0.000 0.194 92 D C 2.164 178.491 176.300 0.045 0.000 0.994 92 D CA 1.461 55.538 54.000 0.128 0.000 0.830 92 D CB -0.556 40.287 40.800 0.072 0.000 0.959 92 D HN 0.375 nan 8.370 nan 0.000 0.452 93 E N -0.619 119.540 120.200 -0.069 0.000 2.085 93 E HA -0.256 4.094 4.350 0.000 0.000 0.194 93 E C 2.032 178.517 176.600 -0.192 0.000 0.994 93 E CA 1.157 57.457 56.400 -0.167 0.000 0.801 93 E CB 0.017 29.525 29.700 -0.319 0.000 0.743 93 E HN 0.361 nan 8.360 nan 0.000 0.453 94 H N -1.356 117.505 119.070 -0.348 0.000 2.343 94 H HA -0.040 4.516 4.556 0.000 0.000 0.303 94 H C 1.375 176.538 175.328 -0.274 0.000 1.068 94 H CA 1.949 57.786 56.048 -0.351 0.000 1.359 94 H CB -0.079 29.447 29.762 -0.393 0.000 1.402 94 H HN 0.138 nan 8.280 nan 0.000 0.515 95 F N -0.832 119.143 119.950 0.043 0.000 2.619 95 F HA 0.248 4.775 4.527 -0.000 0.000 0.293 95 F C 2.224 178.020 175.800 -0.008 0.000 1.119 95 F CA 0.794 58.801 58.000 0.012 0.000 1.445 95 F CB 0.224 39.317 39.000 0.155 0.000 1.119 95 F HN 0.435 nan 8.300 nan 0.000 0.573 96 G N 0.674 109.565 108.800 0.152 0.000 2.184 96 G HA2 -0.320 3.640 3.960 0.000 0.000 0.264 96 G HA3 -0.320 3.640 3.960 0.000 0.000 0.264 96 G C 0.155 175.112 174.900 0.095 0.000 0.975 96 G CA 0.643 45.795 45.100 0.087 0.000 0.642 96 G HN 0.492 nan 8.290 nan 0.000 0.536 97 K N -0.638 119.843 120.400 0.134 0.000 2.536 97 K HA 0.688 5.008 4.320 0.000 0.000 0.269 97 K C -3.329 173.318 176.600 0.078 0.000 0.965 97 K CA -2.190 54.147 56.287 0.083 0.000 0.860 97 K CB 1.451 33.987 32.500 0.060 0.000 1.423 97 K HN 0.002 nan 8.250 nan 0.000 0.438 98 P HA 0.280 nan 4.420 nan 0.000 0.275 98 P C -0.730 176.539 177.300 -0.053 0.000 1.227 98 P CA -0.509 62.592 63.100 0.002 0.000 0.781 98 P CB 0.407 32.103 31.700 -0.006 0.000 0.906 99 I N -1.527 118.974 120.570 -0.115 0.000 3.108 99 I HA 0.854 5.024 4.170 0.000 0.000 0.312 99 I C -0.035 175.985 176.117 -0.161 0.000 1.095 99 I CA -1.697 59.498 61.300 -0.175 0.000 1.000 99 I CB 1.851 39.687 38.000 -0.273 0.000 1.229 99 I HN 0.264 nan 8.210 nan 0.000 0.454 100 A N 2.097 124.840 122.820 -0.127 0.000 2.307 100 A HA 0.327 4.647 4.320 0.000 0.000 0.271 100 A C 1.011 178.544 177.584 -0.086 0.000 1.188 100 A CA 0.259 52.263 52.037 -0.055 0.000 0.810 100 A CB -0.115 18.885 19.000 0.001 0.000 1.123 100 A HN 0.825 nan 8.150 nan 0.000 0.509 101 S N -2.008 113.692 115.700 -0.000 0.000 2.517 101 S HA 0.187 4.657 4.470 0.000 0.000 0.214 101 S C -0.682 173.716 174.600 -0.335 0.000 0.991 101 S CA 0.444 58.552 58.200 -0.153 0.000 0.906 101 S CB -0.140 63.066 63.200 0.010 0.000 0.789 101 S HN 0.512 nan 8.310 nan 0.000 0.513 102 Y N 1.694 122.009 120.300 0.026 0.000 2.658 102 Y HA 0.395 4.945 4.550 -0.000 0.000 0.362 102 Y C -2.936 172.902 175.900 -0.103 0.000 1.017 102 Y CA -2.787 55.359 58.100 0.077 0.000 1.134 102 Y CB 0.391 39.014 38.460 0.271 0.000 1.144 102 Y HN 0.055 nan 8.280 nan 0.000 0.655 103 P HA 0.162 nan 4.420 nan 0.000 0.275 103 P C -2.526 174.400 177.300 -0.623 0.000 1.228 103 P CA -1.415 61.208 63.100 -0.795 0.000 0.786 103 P CB 0.611 31.941 31.700 -0.617 0.000 0.927 104 P HA 0.088 nan 4.420 nan 0.000 0.271 104 P C 1.219 178.476 177.300 -0.072 0.000 1.233 104 P CA -0.241 62.501 63.100 -0.596 0.000 0.789 104 P CB 0.464 31.741 31.700 -0.704 0.000 0.951 105 R N 1.630 122.233 120.500 0.171 0.000 2.162 105 R HA -0.286 4.054 4.340 0.000 0.000 0.245 105 R C 1.850 178.384 176.300 0.389 0.000 1.129 105 R CA 2.322 58.650 56.100 0.380 0.000 0.940 105 R CB -0.654 29.771 30.300 0.209 0.000 0.875 105 R HN 0.556 nan 8.270 nan 0.000 0.437 106 E N -0.506 119.847 120.200 0.255 0.000 2.160 106 E HA -0.162 4.188 4.350 0.000 0.000 0.195 106 E C 1.917 178.745 176.600 0.380 0.000 0.991 106 E CA 1.438 58.060 56.400 0.370 0.000 0.810 106 E CB 0.156 30.021 29.700 0.276 0.000 0.742 106 E HN 0.253 nan 8.360 nan 0.000 0.466 107 V N 0.999 121.033 119.914 0.200 0.000 2.283 107 V HA -0.247 3.873 4.120 0.000 0.000 0.243 107 V C 2.374 178.682 176.094 0.356 0.000 1.039 107 V CA 1.334 63.763 62.300 0.215 0.000 1.016 107 V CB -0.405 31.325 31.823 -0.156 0.000 0.650 107 V HN 0.334 nan 8.190 nan 0.000 0.449 108 L N -1.456 119.915 121.223 0.245 0.000 2.131 108 L HA -0.201 4.139 4.340 0.000 0.000 0.210 108 L C 2.357 179.346 176.870 0.199 0.000 1.092 108 L CA 1.845 56.810 54.840 0.209 0.000 0.759 108 L CB -0.556 41.456 42.059 -0.078 0.000 0.903 108 L HN 0.540 nan 8.230 nan 0.000 0.435 109 W N 1.795 123.166 121.300 0.118 0.000 2.335 109 W HA -0.263 4.397 4.660 0.000 0.000 0.311 109 W C 2.207 178.767 176.519 0.069 0.000 1.213 109 W CA 1.868 59.288 57.345 0.124 0.000 1.274 109 W CB -0.461 29.159 29.460 0.267 0.000 1.148 109 W HN 0.229 nan 8.180 nan 0.000 0.498 110 D N -1.765 118.736 120.400 0.167 0.000 2.123 110 D HA -0.318 4.322 4.640 0.000 0.000 0.196 110 D C 2.130 178.323 176.300 -0.179 0.000 0.992 110 D CA 1.911 55.911 54.000 0.000 0.000 0.833 110 D CB -0.626 40.337 40.800 0.272 0.000 0.954 110 D HN 0.211 nan 8.370 nan 0.000 0.455 111 Y N 1.424 121.550 120.300 -0.290 0.000 2.114 111 Y HA -0.161 4.389 4.550 -0.000 0.000 0.284 111 Y C 2.074 177.715 175.900 -0.432 0.000 1.143 111 Y CA 2.100 59.812 58.100 -0.646 0.000 1.135 111 Y CB -0.674 37.682 38.460 -0.173 0.000 0.980 111 Y HN 0.196 nan 8.280 nan 0.000 0.499 112 I N -1.428 118.893 120.570 -0.414 0.000 2.361 112 I HA -0.196 3.974 4.170 0.000 0.000 0.251 112 I C 2.126 177.859 176.117 -0.641 0.000 1.133 112 I CA 1.694 62.698 61.300 -0.495 0.000 1.413 112 I CB -0.569 37.136 38.000 -0.492 0.000 1.073 112 I HN 0.054 nan 8.210 nan 0.000 0.424 113 K N 1.641 121.658 120.400 -0.637 0.000 2.097 113 K HA -0.025 4.295 4.320 0.000 0.000 0.206 113 K C 2.264 178.522 176.600 -0.570 0.000 1.049 113 K CA 1.460 57.299 56.287 -0.747 0.000 0.933 113 K CB -0.520 31.618 32.500 -0.604 0.000 0.717 113 K HN 0.567 nan 8.250 nan 0.000 0.442 114 G N 1.080 109.603 108.800 -0.462 0.000 2.440 114 G HA2 -0.316 3.644 3.960 0.000 0.000 0.218 114 G HA3 -0.316 3.644 3.960 0.000 0.000 0.218 114 G C 1.457 175.990 174.900 -0.612 0.000 1.154 114 G CA 0.903 45.840 45.100 -0.271 0.000 0.767 114 G HN 0.248 nan 8.290 nan 0.000 0.552 115 R N 0.223 120.081 120.500 -1.069 0.000 2.081 115 R HA -0.066 4.274 4.340 0.000 0.000 0.235 115 R C 2.734 178.558 176.300 -0.793 0.000 1.131 115 R CA 1.900 57.153 56.100 -1.412 0.000 0.960 115 R CB -0.312 29.092 30.300 -1.493 0.000 0.856 115 R HN 0.382 nan 8.270 nan 0.000 0.436 116 V N -2.020 117.471 119.914 -0.704 0.000 2.871 116 V HA -0.018 4.102 4.120 0.000 0.000 0.256 116 V C 1.596 177.574 176.094 -0.194 0.000 1.082 116 V CA 1.310 63.304 62.300 -0.509 0.000 1.105 116 V CB -0.345 31.005 31.823 -0.789 0.000 0.713 116 V HN 0.255 nan 8.190 nan 0.000 0.473 117 E N 1.033 121.123 120.200 -0.184 0.000 2.047 117 E HA -0.197 4.153 4.350 0.000 0.000 0.191 117 E C 2.249 178.827 176.600 -0.037 0.000 0.987 117 E CA 1.531 57.945 56.400 0.024 0.000 0.799 117 E CB -0.228 29.486 29.700 0.022 0.000 0.752 117 E HN 0.635 nan 8.360 nan 0.000 0.449 118 K N 0.663 120.984 120.400 -0.132 0.000 2.063 118 K HA -0.146 4.174 4.320 0.000 0.000 0.208 118 K C 1.997 178.546 176.600 -0.085 0.000 1.048 118 K CA 1.302 57.529 56.287 -0.100 0.000 0.928 118 K CB -0.106 32.315 32.500 -0.132 0.000 0.713 118 K HN 0.097 nan 8.250 nan 0.000 0.442 119 A N 0.296 123.041 122.820 -0.125 0.000 2.119 119 A HA 0.086 4.406 4.320 0.000 0.000 0.217 119 A C 1.378 178.957 177.584 -0.009 0.000 1.153 119 A CA 1.158 53.148 52.037 -0.078 0.000 0.692 119 A CB -0.592 18.336 19.000 -0.120 0.000 0.799 119 A HN 0.594 nan 8.150 nan 0.000 0.458 120 G N -0.995 107.813 108.800 0.013 0.000 2.221 120 G HA2 -0.235 3.725 3.960 0.000 0.000 0.265 120 G HA3 -0.235 3.725 3.960 0.000 0.000 0.265 120 G C 0.819 175.739 174.900 0.033 0.000 1.041 120 G CA 0.969 46.080 45.100 0.020 0.000 0.807 120 G HN 1.584 nan 8.290 nan 0.000 0.502 121 V N -2.690 117.308 119.914 0.141 0.000 3.649 121 V HA 0.342 4.462 4.120 0.000 0.000 0.275 121 V C 2.260 178.489 176.094 0.226 0.000 1.281 121 V CA 1.480 63.926 62.300 0.244 0.000 1.143 121 V CB -0.144 31.861 31.823 0.305 0.000 0.892 121 V HN 0.410 nan 8.190 nan 0.000 0.441 122 R N 2.377 122.981 120.500 0.174 0.000 2.117 122 R HA -0.218 4.122 4.340 0.000 0.000 0.243 122 R C 2.340 178.571 176.300 -0.116 0.000 1.143 122 R CA 2.288 58.348 56.100 -0.067 0.000 0.968 122 R CB -0.239 29.888 30.300 -0.289 0.000 0.863 122 R HN 0.819 nan 8.270 nan 0.000 0.444 123 K N -1.081 119.197 120.400 -0.204 0.000 2.360 123 K HA -0.177 4.143 4.320 0.000 0.000 0.201 123 K C 0.874 177.269 176.600 -0.341 0.000 1.046 123 K CA 1.481 57.590 56.287 -0.297 0.000 0.940 123 K CB -0.197 32.068 32.500 -0.393 0.000 0.748 123 K HN 0.287 nan 8.250 nan 0.000 0.465 124 Y N 1.320 121.553 120.300 -0.111 0.000 2.511 124 Y HA 0.282 4.832 4.550 0.000 0.000 0.279 124 Y C 0.763 176.516 175.900 -0.246 0.000 1.157 124 Y CA -0.378 57.626 58.100 -0.161 0.000 1.300 124 Y CB 0.195 38.559 38.460 -0.159 0.000 1.052 124 Y HN -0.062 nan 8.280 nan 0.000 0.529 125 I N 1.191 121.663 120.570 -0.164 0.000 2.353 125 I HA 0.263 4.433 4.170 0.000 0.000 0.293 125 I C -0.068 175.793 176.117 -0.427 0.000 0.992 125 I CA -0.582 60.469 61.300 -0.415 0.000 1.268 125 I CB 1.235 38.797 38.000 -0.729 0.000 1.387 125 I HN -0.132 nan 8.210 nan 0.000 0.478 126 R N 5.982 126.245 120.500 -0.395 0.000 2.280 126 R HA 0.396 4.736 4.340 0.000 0.000 0.326 126 R C -0.869 175.321 176.300 -0.184 0.000 1.080 126 R CA -0.484 55.516 56.100 -0.168 0.000 1.002 126 R CB 0.468 30.785 30.300 0.030 0.000 1.136 126 R HN 0.351 nan 8.270 nan 0.000 0.509 127 F N 1.212 121.170 119.950 0.013 0.000 2.426 127 F HA 0.017 4.544 4.527 0.000 0.000 0.309 127 F C 1.783 177.621 175.800 0.064 0.000 1.246 127 F CA -0.050 57.964 58.000 0.023 0.000 1.229 127 F CB 0.280 39.265 39.000 -0.025 0.000 1.255 127 F HN 0.593 nan 8.300 nan 0.000 0.558 128 N N -0.270 118.610 118.700 0.300 0.000 2.696 128 N HA -0.208 4.532 4.740 0.000 0.000 0.249 128 N C -1.098 174.534 175.510 0.203 0.000 1.090 128 N CA 0.507 53.692 53.050 0.226 0.000 0.716 128 N CB -0.524 38.081 38.487 0.197 0.000 1.020 128 N HN 0.537 nan 8.380 nan 0.000 0.548 129 T N 0.300 114.948 114.554 0.156 0.000 2.840 129 T HA 0.604 4.954 4.350 0.000 0.000 0.287 129 T C -0.305 174.403 174.700 0.013 0.000 0.991 129 T CA -0.324 61.820 62.100 0.073 0.000 0.964 129 T CB 1.783 70.737 68.868 0.143 0.000 0.954 129 T HN 0.321 nan 8.240 nan 0.000 0.438 130 A N 3.087 125.870 122.820 -0.062 0.000 2.292 130 A HA 0.719 5.039 4.320 0.000 0.000 0.319 130 A C 0.070 177.524 177.584 -0.217 0.000 1.206 130 A CA -0.631 51.366 52.037 -0.067 0.000 0.835 130 A CB 0.589 19.628 19.000 0.065 0.000 1.164 130 A HN 0.703 nan 8.150 nan 0.000 0.505 131 V N 4.332 124.075 119.914 -0.285 0.000 2.508 131 V HA 0.124 4.244 4.120 0.000 0.000 0.281 131 V C 1.203 177.186 176.094 -0.184 0.000 1.041 131 V CA -0.069 61.989 62.300 -0.402 0.000 1.016 131 V CB 0.621 32.047 31.823 -0.661 0.000 0.984 131 V HN 0.999 nan 8.190 nan 0.000 0.478 132 R N 1.671 122.103 120.500 -0.112 0.000 2.123 132 R HA 0.217 4.557 4.340 0.000 0.000 0.209 132 R C 0.199 176.625 176.300 0.211 0.000 1.078 132 R CA 0.547 56.673 56.100 0.043 0.000 1.028 132 R CB 0.171 30.467 30.300 -0.007 0.000 0.939 132 R HN 0.800 nan 8.270 nan 0.000 0.463 133 H N -1.330 117.767 119.070 0.045 0.000 3.094 133 H HA 0.405 4.961 4.556 0.000 0.000 0.346 133 H C -1.762 173.629 175.328 0.105 0.000 1.238 133 H CA -0.736 55.377 56.048 0.108 0.000 1.209 133 H CB 1.512 31.308 29.762 0.057 0.000 1.911 133 H HN -0.267 nan 8.280 nan 0.000 0.540 134 V N 4.191 124.113 119.914 0.013 0.000 2.482 134 V HA 0.371 4.491 4.120 0.000 0.000 0.295 134 V C -0.248 175.724 176.094 -0.204 0.000 1.026 134 V CA -0.685 61.608 62.300 -0.011 0.000 0.856 134 V CB 1.636 33.588 31.823 0.215 0.000 1.001 134 V HN 0.715 nan 8.190 nan 0.000 0.424 135 E N 3.046 123.159 120.200 -0.144 0.000 2.227 135 E HA 0.552 4.902 4.350 0.000 0.000 0.268 135 E C -1.583 175.121 176.600 0.175 0.000 0.907 135 E CA -0.728 55.633 56.400 -0.066 0.000 0.786 135 E CB 2.880 32.480 29.700 -0.167 0.000 1.191 135 E HN 0.531 nan 8.360 nan 0.000 0.411 136 F N 2.898 122.822 119.950 -0.043 0.000 2.427 136 F HA 0.340 4.867 4.527 -0.000 0.000 0.346 136 F C -0.603 175.078 175.800 -0.198 0.000 1.120 136 F CA -0.871 56.979 58.000 -0.251 0.000 1.033 136 F CB 0.864 39.654 39.000 -0.351 0.000 1.126 136 F HN 0.275 nan 8.300 nan 0.000 0.462 137 N N 6.442 124.574 118.700 -0.947 0.000 2.426 137 N HA 0.071 4.811 4.740 0.000 0.000 0.257 137 N C 0.659 175.601 175.510 -0.947 0.000 1.002 137 N CA -0.332 52.299 53.050 -0.699 0.000 0.942 137 N CB 1.502 39.733 38.487 -0.427 0.000 1.112 137 N HN 0.665 nan 8.380 nan 0.000 0.499 138 E N 1.656 121.532 120.200 -0.541 0.000 2.077 138 E HA -0.186 4.164 4.350 0.000 0.000 0.193 138 E C 1.037 177.483 176.600 -0.258 0.000 0.989 138 E CA 1.345 57.547 56.400 -0.329 0.000 0.800 138 E CB 0.060 29.693 29.700 -0.112 0.000 0.746 138 E HN 0.659 nan 8.360 nan 0.000 0.452 139 D N 0.287 120.553 120.400 -0.223 0.000 2.097 139 D HA -0.125 4.515 4.640 0.000 0.000 0.195 139 D C 1.855 178.057 176.300 -0.162 0.000 0.989 139 D CA 1.918 55.825 54.000 -0.154 0.000 0.827 139 D CB -0.645 40.084 40.800 -0.120 0.000 0.966 139 D HN 0.183 nan 8.370 nan 0.000 0.456 140 S N -2.125 113.444 115.700 -0.219 0.000 2.517 140 S HA 0.100 4.570 4.470 0.000 0.000 0.214 140 S C 0.711 175.184 174.600 -0.212 0.000 0.991 140 S CA 0.232 58.322 58.200 -0.183 0.000 0.906 140 S CB 0.034 63.135 63.200 -0.166 0.000 0.789 140 S HN 0.105 nan 8.310 nan 0.000 0.513 141 Q N 1.406 120.992 119.800 -0.356 0.000 2.481 141 Q HA -0.134 4.206 4.340 0.000 0.000 0.283 141 Q C -0.128 175.713 176.000 -0.264 0.000 1.292 141 Q CA 1.060 56.674 55.803 -0.315 0.000 0.819 141 Q CB -2.297 26.400 28.738 -0.068 0.000 1.202 141 Q HN 0.951 nan 8.270 nan 0.000 0.446 142 T N -3.544 110.715 114.554 -0.491 0.000 2.865 142 T HA 0.821 5.171 4.350 0.000 0.000 0.294 142 T C -0.431 174.084 174.700 -0.308 0.000 1.119 142 T CA -0.851 61.113 62.100 -0.226 0.000 1.007 142 T CB 1.134 69.945 68.868 -0.095 0.000 1.225 142 T HN 0.102 nan 8.240 nan 0.000 0.515 143 F N 0.601 120.650 119.950 0.166 0.000 2.443 143 F HA 0.575 5.102 4.527 0.000 0.000 0.335 143 F C 0.749 176.644 175.800 0.158 0.000 1.104 143 F CA -0.644 57.486 58.000 0.216 0.000 1.013 143 F CB 2.258 41.438 39.000 0.301 0.000 1.136 143 F HN 0.545 nan 8.300 nan 0.000 0.470 144 T N 3.345 118.053 114.554 0.256 0.000 2.758 144 T HA 0.480 4.830 4.350 0.000 0.000 0.285 144 T C -0.544 174.256 174.700 0.165 0.000 0.981 144 T CA -0.505 61.699 62.100 0.172 0.000 0.965 144 T CB 1.007 69.908 68.868 0.054 0.000 0.927 144 T HN 0.230 nan 8.240 nan 0.000 0.448 145 V N 4.541 124.583 119.914 0.213 0.000 2.370 145 V HA 0.387 4.507 4.120 0.000 0.000 0.283 145 V C 0.406 176.455 176.094 -0.075 0.000 1.023 145 V CA -0.626 61.712 62.300 0.062 0.000 0.857 145 V CB 1.585 33.443 31.823 0.057 0.000 0.985 145 V HN 0.916 nan 8.190 nan 0.000 0.443 146 T N 5.289 119.768 114.554 -0.126 0.000 2.795 146 T HA 0.642 4.992 4.350 0.000 0.000 0.282 146 T C -0.221 174.270 174.700 -0.348 0.000 0.980 146 T CA -0.352 61.638 62.100 -0.185 0.000 1.012 146 T CB 1.453 70.296 68.868 -0.041 0.000 0.936 146 T HN 0.701 nan 8.240 nan 0.000 0.457 147 V N 1.704 121.285 119.914 -0.555 0.000 3.040 147 V HA 0.726 4.846 4.120 0.000 0.000 0.312 147 V C -1.004 174.787 176.094 -0.506 0.000 1.115 147 V CA -1.272 60.651 62.300 -0.629 0.000 0.998 147 V CB 2.109 33.355 31.823 -0.961 0.000 1.042 147 V HN 0.824 nan 8.190 nan 0.000 0.433 148 Q N 1.649 121.217 119.800 -0.387 0.000 2.348 148 Q HA 0.361 4.701 4.340 0.000 0.000 0.265 148 Q C -1.225 174.547 176.000 -0.380 0.000 0.998 148 Q CA -0.463 55.123 55.803 -0.361 0.000 0.831 148 Q CB 1.541 30.047 28.738 -0.386 0.000 1.251 148 Q HN 0.948 nan 8.270 nan 0.000 0.456 149 D N 2.591 122.882 120.400 -0.181 0.000 2.339 149 D HA 0.043 4.683 4.640 0.000 0.000 0.241 149 D C 0.244 176.496 176.300 -0.080 0.000 1.183 149 D CA 0.006 53.989 54.000 -0.027 0.000 0.859 149 D CB 0.705 41.619 40.800 0.190 0.000 1.067 149 D HN 0.691 nan 8.370 nan 0.000 0.484 150 H N 2.380 121.494 119.070 0.073 0.000 2.548 150 H HA 0.007 4.563 4.556 -0.000 0.000 0.268 150 H C 1.290 176.655 175.328 0.061 0.000 0.975 150 H CA 0.573 56.656 56.048 0.058 0.000 1.195 150 H CB 0.430 30.221 29.762 0.048 0.000 1.397 150 H HN 0.402 nan 8.280 nan 0.000 0.572 151 T N 0.062 114.715 114.554 0.165 0.000 2.770 151 T HA -0.109 4.241 4.350 0.000 0.000 0.263 151 T C 2.149 176.904 174.700 0.091 0.000 1.039 151 T CA 2.033 64.203 62.100 0.117 0.000 1.142 151 T CB -0.199 68.729 68.868 0.101 0.000 0.868 151 T HN 0.552 nan 8.240 nan 0.000 0.435 152 T N -0.955 113.649 114.554 0.083 0.000 3.081 152 T HA 0.130 4.480 4.350 0.000 0.000 0.250 152 T C 0.610 175.348 174.700 0.064 0.000 1.100 152 T CA 0.587 62.725 62.100 0.064 0.000 1.038 152 T CB -0.279 68.621 68.868 0.055 0.000 0.962 152 T HN 0.253 nan 8.240 nan 0.000 0.516 153 D N 1.057 121.501 120.400 0.074 0.000 2.689 153 D HA -0.133 4.507 4.640 0.000 0.000 0.237 153 D C -0.832 175.493 176.300 0.042 0.000 1.148 153 D CA 0.865 54.904 54.000 0.066 0.000 0.656 153 D CB -1.518 39.331 40.800 0.082 0.000 1.050 153 D HN 0.536 nan 8.370 nan 0.000 0.426 154 T N 0.575 115.154 114.554 0.042 0.000 2.887 154 T HA 0.671 5.021 4.350 0.000 0.000 0.288 154 T C 0.432 175.174 174.700 0.069 0.000 1.021 154 T CA -0.630 61.514 62.100 0.073 0.000 1.000 154 T CB 1.485 70.421 68.868 0.113 0.000 1.034 154 T HN 0.122 nan 8.240 nan 0.000 0.467 155 I N 3.657 124.263 120.570 0.060 0.000 2.362 155 I HA 0.541 4.711 4.170 0.000 0.000 0.289 155 I C -0.962 175.208 176.117 0.088 0.000 0.994 155 I CA -0.930 60.367 61.300 -0.005 0.000 1.158 155 I CB 0.985 38.965 38.000 -0.033 0.000 1.315 155 I HN 0.725 nan 8.210 nan 0.000 0.451 156 Y N 3.787 124.064 120.300 -0.038 0.000 2.625 156 Y HA 0.811 5.361 4.550 0.000 0.000 0.338 156 Y C -0.797 175.091 175.900 -0.019 0.000 1.123 156 Y CA -1.132 56.958 58.100 -0.017 0.000 1.046 156 Y CB 1.262 39.721 38.460 -0.002 0.000 1.299 156 Y HN 0.480 nan 8.280 nan 0.000 0.464 157 S N 1.082 116.875 115.700 0.155 0.000 2.599 157 S HA 1.012 5.482 4.470 0.000 0.000 0.294 157 S C -0.979 173.741 174.600 0.200 0.000 1.094 157 S CA -0.360 57.888 58.200 0.080 0.000 0.931 157 S CB 1.867 65.089 63.200 0.038 0.000 1.093 157 S HN 1.676 nan 8.310 nan 0.000 0.488 158 A N 0.374 123.306 122.820 0.186 0.000 2.572 158 A HA 0.909 5.229 4.320 0.000 0.000 0.295 158 A C -0.596 176.991 177.584 0.004 0.000 1.072 158 A CA -0.600 51.502 52.037 0.108 0.000 0.691 158 A CB 1.133 20.247 19.000 0.190 0.000 1.291 158 A HN 1.757 nan 8.150 nan 0.000 0.404 159 A N 0.660 123.341 122.820 -0.232 0.000 2.301 159 A HA 0.848 5.168 4.320 0.000 0.000 0.312 159 A C -0.998 176.299 177.584 -0.478 0.000 1.182 159 A CA -0.141 51.793 52.037 -0.170 0.000 0.826 159 A CB -0.028 18.905 19.000 -0.111 0.000 1.134 159 A HN 0.821 nan 8.150 nan 0.000 0.501 160 F N 0.028 120.071 119.950 0.155 0.000 2.599 160 F HA 0.365 4.892 4.527 -0.000 0.000 0.311 160 F C 0.654 176.597 175.800 0.238 0.000 1.076 160 F CA -0.649 57.451 58.000 0.167 0.000 0.937 160 F CB 2.272 41.363 39.000 0.152 0.000 1.282 160 F HN 0.637 nan 8.300 nan 0.000 0.460 161 D N 0.228 120.852 120.400 0.373 0.000 2.277 161 D HA 0.009 4.649 4.640 0.000 0.000 0.209 161 D C -0.549 175.815 176.300 0.106 0.000 0.970 161 D CA 1.370 55.483 54.000 0.188 0.000 0.874 161 D CB 0.453 41.303 40.800 0.084 0.000 0.982 161 D HN 0.304 nan 8.370 nan 0.000 0.504 162 Y N -0.397 120.119 120.300 0.361 0.000 2.553 162 Y HA 0.436 4.986 4.550 0.000 0.000 0.347 162 Y C -0.332 175.486 175.900 -0.136 0.000 1.019 162 Y CA -1.059 57.174 58.100 0.222 0.000 1.032 162 Y CB 2.289 40.904 38.460 0.258 0.000 1.284 162 Y HN -0.416 nan 8.280 nan 0.000 0.466 163 V N 2.816 122.524 119.914 -0.343 0.000 2.656 163 V HA 0.565 4.685 4.120 0.000 0.000 0.307 163 V C -1.037 174.672 176.094 -0.642 0.000 1.051 163 V CA -0.923 60.995 62.300 -0.637 0.000 0.893 163 V CB 1.968 33.174 31.823 -1.028 0.000 0.999 163 V HN 0.522 nan 8.190 nan 0.000 0.426 164 V N 3.351 122.961 119.914 -0.507 0.000 2.378 164 V HA 0.309 4.429 4.120 0.000 0.000 0.288 164 V C -0.010 175.808 176.094 -0.460 0.000 1.016 164 V CA -0.540 61.511 62.300 -0.415 0.000 0.840 164 V CB 1.507 33.183 31.823 -0.245 0.000 0.994 164 V HN 1.030 nan 8.190 nan 0.000 0.431 165 C N 6.291 125.251 119.300 -0.566 0.000 2.303 165 C HA 0.517 4.977 4.460 0.000 0.000 0.341 165 C C 0.852 175.816 174.990 -0.043 0.000 1.244 165 C CA -0.214 58.611 59.018 -0.321 0.000 1.765 165 C CB -1.199 26.293 27.740 -0.415 0.000 2.379 165 C HN 0.987 nan 8.230 nan 0.000 0.530 166 C N 5.007 124.311 119.300 0.007 0.000 2.814 166 C HA 0.231 4.691 4.460 0.000 0.000 0.242 166 C C 1.676 176.725 174.990 0.097 0.000 1.704 166 C CA -0.178 58.872 59.018 0.053 0.000 1.608 166 C CB -1.802 25.922 27.740 -0.028 0.000 2.939 166 C HN 0.980 nan 8.230 nan 0.000 0.512 167 T N -2.025 112.674 114.554 0.241 0.000 3.086 167 T HA 0.459 4.809 4.350 0.000 0.000 0.250 167 T C 1.059 175.926 174.700 0.278 0.000 1.074 167 T CA 0.735 62.984 62.100 0.249 0.000 0.988 167 T CB 0.208 69.325 68.868 0.415 0.000 0.988 167 T HN 1.157 nan 8.240 nan 0.000 0.530 168 G N 2.279 111.227 108.800 0.246 0.000 2.829 168 G HA2 -0.089 3.871 3.960 0.000 0.000 0.628 168 G HA3 -0.089 3.871 3.960 0.000 0.000 0.628 168 G C -0.167 174.746 174.900 0.020 0.000 1.412 168 G CA 0.032 45.210 45.100 0.130 0.000 0.864 168 G HN 1.205 nan 8.290 nan 0.000 0.544 169 H N -3.320 115.534 119.070 -0.360 0.000 3.109 169 H HA 0.573 5.129 4.556 0.000 0.000 0.248 169 H C -0.005 174.910 175.328 -0.687 0.000 1.177 169 H CA -0.403 55.250 56.048 -0.658 0.000 0.977 169 H CB 0.039 29.125 29.762 -1.128 0.000 2.165 169 H HN 0.442 nan 8.280 nan 0.000 0.693 170 F N 0.622 120.245 119.950 -0.545 0.000 2.879 170 F HA 0.491 5.018 4.527 -0.000 0.000 0.354 170 F C 0.778 175.865 175.800 -1.188 0.000 1.291 170 F CA -0.442 56.980 58.000 -0.964 0.000 1.238 170 F CB 1.237 39.769 39.000 -0.781 0.000 1.005 170 F HN 0.245 nan 8.300 nan 0.000 0.508 171 S N -1.447 113.959 115.700 -0.490 0.000 2.769 171 S HA 0.081 4.551 4.470 0.000 0.000 0.258 171 S C 0.700 175.131 174.600 -0.282 0.000 1.080 171 S CA 0.190 58.157 58.200 -0.389 0.000 0.943 171 S CB 0.606 63.530 63.200 -0.461 0.000 0.893 171 S HN 0.125 nan 8.310 nan 0.000 0.490 172 T N 4.942 119.465 114.554 -0.052 0.000 2.762 172 T HA 0.415 4.765 4.350 0.000 0.000 0.303 172 T C -2.876 171.810 174.700 -0.024 0.000 0.977 172 T CA -1.381 60.662 62.100 -0.095 0.000 0.961 172 T CB 1.228 70.054 68.868 -0.070 0.000 0.944 172 T HN 0.035 nan 8.240 nan 0.000 0.481 173 P HA 0.084 nan 4.420 nan 0.000 0.268 173 P C -0.950 176.141 177.300 -0.348 0.000 1.205 173 P CA -0.497 62.194 63.100 -0.682 0.000 0.771 173 P CB 0.291 31.300 31.700 -1.153 0.000 0.858 174 Y N 3.800 123.890 120.300 -0.350 0.000 2.350 174 Y HA 0.385 4.935 4.550 -0.000 0.000 0.340 174 Y C -0.637 175.226 175.900 -0.061 0.000 1.006 174 Y CA -0.396 57.627 58.100 -0.129 0.000 1.166 174 Y CB 0.509 38.964 38.460 -0.009 0.000 1.168 174 Y HN 0.047 nan 8.280 nan 0.000 0.502 175 V N 9.218 128.807 119.914 -0.541 0.000 2.320 175 V HA 0.307 4.427 4.120 0.000 0.000 0.268 175 V C -2.123 173.718 176.094 -0.422 0.000 1.021 175 V CA -1.467 60.651 62.300 -0.304 0.000 0.813 175 V CB 0.415 32.159 31.823 -0.131 0.000 1.054 175 V HN 0.730 nan 8.190 nan 0.000 0.444 176 P HA 0.341 nan 4.420 nan 0.000 0.274 176 P C -0.538 176.606 177.300 -0.260 0.000 1.237 176 P CA -0.262 62.568 63.100 -0.449 0.000 0.793 176 P CB 1.645 33.091 31.700 -0.424 0.000 0.977 177 E N 0.651 120.617 120.200 -0.390 0.000 2.204 177 E HA 0.437 4.787 4.350 0.000 0.000 0.276 177 E C -1.267 174.852 176.600 -0.802 0.000 0.974 177 E CA -0.561 55.607 56.400 -0.388 0.000 0.815 177 E CB 0.567 30.121 29.700 -0.243 0.000 1.119 177 E HN 0.251 nan 8.360 nan 0.000 0.393 178 F N 1.423 120.739 119.950 -1.058 0.000 2.538 178 F HA 0.242 4.769 4.527 0.000 0.000 0.325 178 F C 0.561 175.911 175.800 -0.750 0.000 1.066 178 F CA -0.907 56.561 58.000 -0.886 0.000 0.946 178 F CB 1.515 39.948 39.000 -0.944 0.000 1.199 178 F HN 0.418 nan 8.300 nan 0.000 0.473 179 E N 0.815 120.880 120.200 -0.225 0.000 2.465 179 E HA 0.273 4.623 4.350 0.000 0.000 0.260 179 E C 0.887 177.445 176.600 -0.070 0.000 0.980 179 E CA 1.135 57.453 56.400 -0.137 0.000 0.927 179 E CB 0.372 30.018 29.700 -0.090 0.000 0.934 179 E HN 0.908 nan 8.360 nan 0.000 0.459 180 G N 4.371 113.177 108.800 0.010 0.000 2.175 180 G HA2 -0.276 3.684 3.960 0.000 0.000 0.244 180 G HA3 -0.276 3.684 3.960 0.000 0.000 0.244 180 G C 0.484 175.557 174.900 0.288 0.000 0.982 180 G CA 0.147 45.320 45.100 0.122 0.000 0.641 180 G HN 0.568 nan 8.290 nan 0.000 0.527 181 F N 2.044 122.029 119.950 0.059 0.000 2.202 181 F HA -0.010 4.517 4.527 0.000 0.000 0.301 181 F C 2.610 178.478 175.800 0.114 0.000 1.082 181 F CA 1.550 59.594 58.000 0.074 0.000 1.313 181 F CB -0.178 38.853 39.000 0.052 0.000 1.024 181 F HN 0.558 nan 8.300 nan 0.000 0.495 182 E N 0.334 120.694 120.200 0.268 0.000 2.482 182 E HA -0.145 4.205 4.350 0.000 0.000 0.196 182 E C 1.291 177.975 176.600 0.140 0.000 1.047 182 E CA 0.786 57.286 56.400 0.166 0.000 0.869 182 E CB -0.331 29.437 29.700 0.112 0.000 0.836 182 E HN 0.369 nan 8.360 nan 0.000 0.520 183 K N -0.428 120.078 120.400 0.178 0.000 2.399 183 K HA 0.148 4.468 4.320 0.000 0.000 0.196 183 K C 0.301 177.004 176.600 0.172 0.000 1.117 183 K CA -0.479 55.895 56.287 0.144 0.000 0.965 183 K CB 0.292 32.869 32.500 0.129 0.000 0.983 183 K HN -0.029 nan 8.250 nan 0.000 0.531 184 F N 1.388 121.380 119.950 0.069 0.000 2.629 184 F HA -0.002 4.525 4.527 -0.000 0.000 0.369 184 F C 1.315 177.122 175.800 0.011 0.000 1.125 184 F CA 0.398 58.422 58.000 0.039 0.000 1.330 184 F CB 0.970 39.984 39.000 0.023 0.000 1.071 184 F HN 0.067 nan 8.300 nan 0.000 0.595 185 G N 3.678 112.019 108.800 -0.764 0.000 2.662 185 G HA2 0.259 4.219 3.960 0.000 0.000 0.212 185 G HA3 0.259 4.219 3.960 0.000 0.000 0.212 185 G C 0.643 175.179 174.900 -0.606 0.000 1.141 185 G CA 0.384 45.161 45.100 -0.537 0.000 0.797 185 G HN 1.005 nan 8.290 nan 0.000 0.531 186 G N -0.550 107.545 108.800 -1.173 0.000 2.537 186 G HA2 0.470 4.430 3.960 0.000 0.000 0.297 186 G HA3 0.470 4.430 3.960 0.000 0.000 0.297 186 G C -0.366 174.541 174.900 0.012 0.000 1.310 186 G CA -0.905 43.933 45.100 -0.436 0.000 1.027 186 G HN 0.246 nan 8.290 nan 0.000 0.505 187 R N -0.671 119.910 120.500 0.135 0.000 2.491 187 R HA 0.292 4.632 4.340 0.000 0.000 0.283 187 R C -0.521 175.880 176.300 0.167 0.000 1.072 187 R CA -0.007 56.187 56.100 0.155 0.000 1.048 187 R CB 0.168 30.575 30.300 0.178 0.000 0.983 187 R HN 0.337 nan 8.270 nan 0.000 0.450 188 I N 6.930 127.534 120.570 0.058 0.000 2.406 188 I HA 0.330 4.500 4.170 0.000 0.000 0.290 188 I C -0.534 175.568 176.117 -0.025 0.000 0.999 188 I CA -0.822 60.421 61.300 -0.095 0.000 1.124 188 I CB 1.498 39.303 38.000 -0.324 0.000 1.289 188 I HN 0.502 nan 8.210 nan 0.000 0.441 189 L N 3.040 124.258 121.223 -0.010 0.000 2.415 189 L HA 0.637 4.977 4.340 0.000 0.000 0.256 189 L C -0.819 176.097 176.870 0.076 0.000 1.010 189 L CA -0.853 54.031 54.840 0.074 0.000 0.826 189 L CB 2.116 44.262 42.059 0.144 0.000 1.405 189 L HN 0.489 nan 8.230 nan 0.000 0.410 190 H N 1.064 120.165 119.070 0.051 0.000 2.488 190 H HA 0.439 4.995 4.556 0.000 0.000 0.347 190 H C 0.807 176.194 175.328 0.098 0.000 1.174 190 H CA 0.334 56.408 56.048 0.043 0.000 1.307 190 H CB 2.406 32.191 29.762 0.037 0.000 1.517 190 H HN 0.970 nan 8.280 nan 0.000 0.554 191 A N 3.080 125.651 122.820 -0.415 0.000 1.958 191 A HA -0.307 4.013 4.320 0.000 0.000 0.221 191 A C 2.035 179.816 177.584 0.328 0.000 1.178 191 A CA 2.228 54.216 52.037 -0.082 0.000 0.642 191 A CB -1.123 17.763 19.000 -0.190 0.000 0.816 191 A HN 0.941 nan 8.150 nan 0.000 0.453 192 H N -0.015 119.359 119.070 0.506 0.000 2.489 192 H HA -0.087 4.469 4.556 0.000 0.000 0.295 192 H C 0.626 176.137 175.328 0.306 0.000 1.082 192 H CA 1.778 58.112 56.048 0.478 0.000 1.295 192 H CB 0.019 30.073 29.762 0.487 0.000 1.380 192 H HN 0.471 nan 8.280 nan 0.000 0.548 193 D N -0.725 119.819 120.400 0.240 0.000 2.369 193 D HA -0.035 4.605 4.640 0.000 0.000 0.211 193 D C -0.218 176.187 176.300 0.176 0.000 1.077 193 D CA -0.169 53.898 54.000 0.111 0.000 0.842 193 D CB -0.259 40.631 40.800 0.150 0.000 0.947 193 D HN 0.252 nan 8.370 nan 0.000 0.509 194 F N 2.491 122.501 119.950 0.099 0.000 2.543 194 F HA 0.087 4.614 4.527 0.000 0.000 0.375 194 F C 1.212 177.102 175.800 0.149 0.000 1.075 194 F CA 0.156 58.221 58.000 0.108 0.000 1.225 194 F CB 0.671 39.673 39.000 0.003 0.000 1.099 194 F HN -0.330 nan 8.300 nan 0.000 0.561 195 R N 2.401 122.642 120.500 -0.432 0.000 2.207 195 R HA 0.135 4.475 4.340 0.000 0.000 0.180 195 R C -0.561 175.472 176.300 -0.445 0.000 1.445 195 R CA 0.132 56.080 56.100 -0.253 0.000 1.217 195 R CB -0.510 29.753 30.300 -0.061 0.000 1.135 195 R HN 0.531 nan 8.270 nan 0.000 0.481 196 D N 0.814 120.942 120.400 -0.453 0.000 2.414 196 D HA 0.321 4.961 4.640 0.000 0.000 0.232 196 D C 0.502 176.616 176.300 -0.310 0.000 1.070 196 D CA -0.131 53.649 54.000 -0.366 0.000 0.839 196 D CB 1.971 42.647 40.800 -0.207 0.000 1.079 196 D HN 0.213 nan 8.370 nan 0.000 0.521 197 A N 4.360 127.112 122.820 -0.113 0.000 2.084 197 A HA -0.151 4.169 4.320 0.000 0.000 0.221 197 A C 2.200 179.902 177.584 0.198 0.000 1.161 197 A CA 0.920 53.094 52.037 0.229 0.000 0.653 197 A CB -0.374 18.849 19.000 0.372 0.000 0.802 197 A HN 0.747 nan 8.150 nan 0.000 0.457 198 L N -0.424 120.851 121.223 0.086 0.000 2.265 198 L HA -0.207 4.133 4.340 0.000 0.000 0.215 198 L C 2.540 179.375 176.870 -0.058 0.000 1.117 198 L CA 1.568 56.444 54.840 0.060 0.000 0.782 198 L CB -0.440 41.660 42.059 0.067 0.000 0.914 198 L HN 0.743 nan 8.230 nan 0.000 0.441 199 E N 0.385 120.445 120.200 -0.235 0.000 2.338 199 E HA -0.214 4.136 4.350 0.000 0.000 0.197 199 E C 1.066 177.322 176.600 -0.573 0.000 1.007 199 E CA 1.136 57.252 56.400 -0.473 0.000 0.849 199 E CB -0.010 29.272 29.700 -0.697 0.000 0.774 199 E HN 0.481 nan 8.360 nan 0.000 0.506 200 F N 1.187 121.166 119.950 0.048 0.000 2.668 200 F HA 0.318 4.845 4.527 0.000 0.000 0.301 200 F C 0.509 176.338 175.800 0.048 0.000 1.106 200 F CA -0.591 57.442 58.000 0.055 0.000 1.289 200 F CB 0.251 39.303 39.000 0.086 0.000 1.006 200 F HN -0.194 nan 8.300 nan 0.000 0.535 201 K N 1.593 122.073 120.400 0.134 0.000 2.451 201 K HA -0.048 4.272 4.320 0.000 0.000 0.280 201 K C 0.222 176.867 176.600 0.076 0.000 1.020 201 K CA 0.597 56.943 56.287 0.097 0.000 1.008 201 K CB 0.144 32.680 32.500 0.059 0.000 0.917 201 K HN 0.239 nan 8.250 nan 0.000 0.478 202 D N 1.625 122.064 120.400 0.067 0.000 2.945 202 D HA -0.172 4.468 4.640 0.000 0.000 0.225 202 D C -0.838 175.497 176.300 0.058 0.000 1.158 202 D CA 1.227 55.257 54.000 0.049 0.000 0.805 202 D CB -0.653 40.165 40.800 0.030 0.000 1.098 202 D HN 0.551 nan 8.370 nan 0.000 0.426 203 K N -0.624 119.827 120.400 0.086 0.000 2.350 203 K HA 0.551 4.871 4.320 0.000 0.000 0.241 203 K C -0.248 176.387 176.600 0.059 0.000 0.994 203 K CA -0.564 55.777 56.287 0.090 0.000 0.839 203 K CB 1.604 34.198 32.500 0.157 0.000 1.244 203 K HN -0.205 nan 8.250 nan 0.000 0.443 204 T N 1.185 115.763 114.554 0.040 0.000 2.744 204 T HA 0.352 4.702 4.350 0.000 0.000 0.291 204 T C -0.671 174.006 174.700 -0.037 0.000 0.957 204 T CA -0.649 61.447 62.100 -0.007 0.000 1.002 204 T CB 0.770 69.640 68.868 0.003 0.000 0.919 204 T HN 0.113 nan 8.240 nan 0.000 0.468 205 V N 4.596 124.431 119.914 -0.132 0.000 2.448 205 V HA 0.459 4.579 4.120 0.000 0.000 0.295 205 V C -0.382 175.557 176.094 -0.257 0.000 1.025 205 V CA -0.977 61.186 62.300 -0.228 0.000 0.859 205 V CB 1.726 33.323 31.823 -0.376 0.000 0.988 205 V HN 0.714 nan 8.190 nan 0.000 0.431 206 L N 6.781 127.874 121.223 -0.218 0.000 2.275 206 L HA 0.605 4.945 4.340 0.000 0.000 0.288 206 L C -0.758 175.960 176.870 -0.254 0.000 1.046 206 L CA 0.220 54.942 54.840 -0.197 0.000 0.805 206 L CB 0.974 42.955 42.059 -0.130 0.000 1.193 206 L HN 0.560 nan 8.230 nan 0.000 0.426 207 L N 6.449 127.520 121.223 -0.253 0.000 2.295 207 L HA 0.458 4.798 4.340 0.000 0.000 0.281 207 L C -0.637 176.144 176.870 -0.148 0.000 1.018 207 L CA -0.780 53.913 54.840 -0.246 0.000 0.841 207 L CB 1.574 43.453 42.059 -0.301 0.000 1.218 207 L HN 0.315 nan 8.230 nan 0.000 0.424 208 V N 3.206 123.038 119.914 -0.135 0.000 2.389 208 V HA 0.831 4.951 4.120 0.000 0.000 0.264 208 V C 0.720 176.806 176.094 -0.013 0.000 1.049 208 V CA 0.010 62.262 62.300 -0.079 0.000 0.932 208 V CB 0.397 32.152 31.823 -0.112 0.000 1.011 208 V HN 0.986 nan 8.190 nan 0.000 0.475 209 G N 3.783 112.607 108.800 0.040 0.000 2.347 209 G HA2 0.320 4.280 3.960 0.000 0.000 0.321 209 G HA3 0.320 4.280 3.960 0.000 0.000 0.321 209 G C -0.341 174.621 174.900 0.102 0.000 1.412 209 G CA -0.109 45.039 45.100 0.079 0.000 0.990 209 G HN 1.234 nan 8.290 nan 0.000 0.637 210 S N -1.397 114.370 115.700 0.111 0.000 3.025 210 S HA 0.694 5.164 4.470 0.000 0.000 0.251 210 S C 0.277 174.915 174.600 0.063 0.000 0.954 210 S CA 0.889 59.157 58.200 0.114 0.000 1.092 210 S CB 0.549 63.830 63.200 0.135 0.000 1.079 210 S HN 1.437 nan 8.310 nan 0.000 0.543 211 S N -0.480 115.248 115.700 0.047 0.000 2.788 211 S HA 0.627 5.097 4.470 0.000 0.000 0.291 211 S C 0.521 175.116 174.600 -0.008 0.000 1.061 211 S CA -0.490 57.679 58.200 -0.052 0.000 0.923 211 S CB 0.063 63.256 63.200 -0.011 0.000 1.339 211 S HN 0.281 nan 8.310 nan 0.000 0.591 212 Y N 1.336 121.694 120.300 0.098 0.000 2.207 212 Y HA -0.079 4.471 4.550 0.000 0.000 0.287 212 Y C 2.943 178.921 175.900 0.129 0.000 1.156 212 Y CA 1.613 59.779 58.100 0.111 0.000 1.182 212 Y CB -0.770 37.733 38.460 0.071 0.000 0.979 212 Y HN 0.345 nan 8.280 nan 0.000 0.521 213 S N -0.121 115.730 115.700 0.251 0.000 2.355 213 S HA -0.209 4.261 4.470 0.000 0.000 0.222 213 S C 2.397 177.036 174.600 0.066 0.000 1.031 213 S CA 0.939 59.237 58.200 0.164 0.000 0.993 213 S CB -0.762 62.508 63.200 0.117 0.000 0.859 213 S HN 0.526 nan 8.310 nan 0.000 0.453 214 A N 1.848 124.703 122.820 0.058 0.000 1.859 214 A HA -0.236 4.084 4.320 0.000 0.000 0.217 214 A C 1.992 179.655 177.584 0.132 0.000 1.198 214 A CA 1.906 53.964 52.037 0.034 0.000 0.629 214 A CB -0.886 18.153 19.000 0.064 0.000 0.830 214 A HN 0.568 nan 8.150 nan 0.000 0.446 215 E N -0.886 119.455 120.200 0.235 0.000 2.033 215 E HA -0.271 4.079 4.350 0.000 0.000 0.199 215 E C 1.851 178.672 176.600 0.369 0.000 1.011 215 E CA 1.662 58.282 56.400 0.367 0.000 0.815 215 E CB -0.247 29.643 29.700 0.316 0.000 0.755 215 E HN 0.702 nan 8.360 nan 0.000 0.451 216 D N -0.150 120.430 120.400 0.300 0.000 2.162 216 D HA -0.024 4.616 4.640 0.000 0.000 0.203 216 D C 1.840 178.260 176.300 0.200 0.000 0.967 216 D CA 0.551 54.749 54.000 0.332 0.000 0.840 216 D CB 0.121 41.178 40.800 0.428 0.000 0.972 216 D HN 0.066 nan 8.370 nan 0.000 0.482 217 I N 0.012 120.547 120.570 -0.059 0.000 2.252 217 I HA -0.087 4.083 4.170 0.000 0.000 0.245 217 I C 2.428 178.340 176.117 -0.341 0.000 1.102 217 I CA 1.053 62.062 61.300 -0.484 0.000 1.385 217 I CB -0.460 37.002 38.000 -0.895 0.000 1.064 217 I HN 0.094 nan 8.210 nan 0.000 0.414 218 G N 0.268 108.918 108.800 -0.250 0.000 2.459 218 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 218 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 218 G C 1.749 176.633 174.900 -0.026 0.000 1.183 218 G CA 1.081 45.895 45.100 -0.476 0.000 0.776 218 G HN 0.356 nan 8.290 nan 0.000 0.552 219 S N 0.198 116.159 115.700 0.434 0.000 2.374 219 S HA -0.185 4.285 4.470 0.000 0.000 0.227 219 S C 2.384 177.370 174.600 0.643 0.000 1.037 219 S CA 1.758 60.354 58.200 0.660 0.000 1.024 219 S CB -0.260 63.274 63.200 0.556 0.000 0.861 219 S HN 0.369 nan 8.310 nan 0.000 0.456 220 Q N 0.373 120.456 119.800 0.470 0.000 2.046 220 Q HA 0.001 4.341 4.340 0.000 0.000 0.200 220 Q C 2.418 178.679 176.000 0.435 0.000 0.975 220 Q CA 1.291 57.395 55.803 0.501 0.000 0.836 220 Q CB -0.834 28.171 28.738 0.445 0.000 0.896 220 Q HN 0.568 nan 8.270 nan 0.000 0.428 221 C N -0.357 119.104 119.300 0.269 0.000 2.413 221 C HA -0.164 4.296 4.460 0.000 0.000 0.276 221 C C 2.423 177.542 174.990 0.215 0.000 1.248 221 C CA 0.890 60.040 59.018 0.221 0.000 1.742 221 C CB -1.195 26.551 27.740 0.010 0.000 2.017 221 C HN 0.623 nan 8.230 nan 0.000 0.481 222 Y N 2.349 122.710 120.300 0.101 0.000 2.097 222 Y HA -0.240 4.310 4.550 0.000 0.000 0.282 222 Y C 2.544 178.515 175.900 0.118 0.000 1.152 222 Y CA 2.327 60.507 58.100 0.134 0.000 1.136 222 Y CB -0.670 37.952 38.460 0.270 0.000 0.975 222 Y HN 0.282 nan 8.280 nan 0.000 0.498 223 K N -1.102 119.291 120.400 -0.011 0.000 2.152 223 K HA -0.220 4.100 4.320 0.000 0.000 0.206 223 K C 0.941 177.233 176.600 -0.514 0.000 1.048 223 K CA 1.823 57.888 56.287 -0.371 0.000 0.933 223 K CB -0.454 31.828 32.500 -0.363 0.000 0.721 223 K HN 0.465 nan 8.250 nan 0.000 0.447 224 Y N -0.416 119.779 120.300 -0.176 0.000 2.524 224 Y HA 0.259 4.809 4.550 -0.000 0.000 0.266 224 Y C 0.794 176.641 175.900 -0.089 0.000 1.180 224 Y CA 0.242 58.247 58.100 -0.159 0.000 1.244 224 Y CB 1.216 39.597 38.460 -0.131 0.000 1.125 224 Y HN 0.294 nan 8.280 nan 0.000 0.524 225 G N 0.117 108.903 108.800 -0.024 0.000 2.215 225 G HA2 -0.056 3.904 3.960 0.000 0.000 0.198 225 G HA3 -0.056 3.904 3.960 0.000 0.000 0.198 225 G C 0.168 175.094 174.900 0.044 0.000 1.047 225 G CA -0.269 44.815 45.100 -0.026 0.000 0.747 225 G HN 0.573 nan 8.290 nan 0.000 0.495 226 A N -0.228 122.641 122.820 0.080 0.000 2.386 226 A HA 0.691 5.011 4.320 0.000 0.000 0.248 226 A C 1.433 179.057 177.584 0.067 0.000 1.082 226 A CA 1.083 53.173 52.037 0.089 0.000 0.789 226 A CB 0.522 19.570 19.000 0.079 0.000 1.025 226 A HN 0.584 nan 8.150 nan 0.000 0.490 227 K N 0.150 120.582 120.400 0.055 0.000 2.007 227 K HA -0.030 4.290 4.320 0.000 0.000 0.206 227 K C 0.531 177.158 176.600 0.046 0.000 1.047 227 K CA 1.579 57.895 56.287 0.048 0.000 0.937 227 K CB -0.048 32.474 32.500 0.037 0.000 0.718 227 K HN 0.640 nan 8.250 nan 0.000 0.438 228 K N -0.013 120.393 120.400 0.010 0.000 2.527 228 K HA 0.383 4.703 4.320 0.000 0.000 0.260 228 K C -1.838 174.685 176.600 -0.128 0.000 0.937 228 K CA -0.660 55.613 56.287 -0.023 0.000 0.826 228 K CB 1.503 33.993 32.500 -0.015 0.000 1.359 228 K HN 0.003 nan 8.250 nan 0.000 0.434 229 L N 4.629 125.721 121.223 -0.218 0.000 2.408 229 L HA 0.609 4.949 4.340 0.000 0.000 0.268 229 L C -0.930 175.671 176.870 -0.449 0.000 0.986 229 L CA -0.889 53.645 54.840 -0.511 0.000 0.820 229 L CB 1.987 43.408 42.059 -1.064 0.000 1.303 229 L HN 0.526 nan 8.230 nan 0.000 0.411 230 I N 1.396 121.720 120.570 -0.411 0.000 2.468 230 I HA 0.334 4.504 4.170 0.000 0.000 0.285 230 I C -0.500 175.478 176.117 -0.231 0.000 1.039 230 I CA -0.252 60.898 61.300 -0.249 0.000 1.074 230 I CB 2.089 39.987 38.000 -0.170 0.000 1.228 230 I HN 0.477 nan 8.210 nan 0.000 0.436 231 S N 4.695 120.335 115.700 -0.100 0.000 2.508 231 S HA 0.562 5.032 4.470 0.000 0.000 0.284 231 S C -0.321 174.282 174.600 0.005 0.000 1.192 231 S CA -0.695 57.494 58.200 -0.018 0.000 1.070 231 S CB 1.242 64.505 63.200 0.106 0.000 1.004 231 S HN 0.775 nan 8.310 nan 0.000 0.493 232 C N 2.410 121.722 119.300 0.021 0.000 2.498 232 C HA 0.884 5.344 4.460 0.000 0.000 0.316 232 C C -0.779 174.249 174.990 0.064 0.000 1.209 232 C CA -1.363 57.658 59.018 0.006 0.000 1.518 232 C CB -0.879 26.898 27.740 0.062 0.000 2.147 232 C HN 0.896 nan 8.230 nan 0.000 0.483 233 Y N 0.797 121.131 120.300 0.056 0.000 2.446 233 Y HA 0.689 5.239 4.550 0.000 0.000 0.338 233 Y C 1.169 177.118 175.900 0.083 0.000 1.055 233 Y CA -1.250 56.888 58.100 0.063 0.000 1.101 233 Y CB 0.741 39.231 38.460 0.049 0.000 1.221 233 Y HN 0.794 nan 8.280 nan 0.000 0.460 234 R N 0.440 121.082 120.500 0.236 0.000 2.051 234 R HA -0.069 4.271 4.340 0.000 0.000 0.225 234 R C 1.640 178.074 176.300 0.223 0.000 1.155 234 R CA 2.320 58.528 56.100 0.179 0.000 0.945 234 R CB -0.405 29.996 30.300 0.169 0.000 0.840 234 R HN 1.041 nan 8.270 nan 0.000 0.432 235 T N -2.492 112.212 114.554 0.249 0.000 2.980 235 T HA 0.385 4.735 4.350 0.000 0.000 0.239 235 T C 0.535 175.369 174.700 0.223 0.000 1.011 235 T CA 0.257 62.476 62.100 0.197 0.000 1.171 235 T CB 0.244 69.177 68.868 0.110 0.000 0.873 235 T HN 0.230 nan 8.240 nan 0.000 0.431 236 A N 1.865 124.753 122.820 0.112 0.000 2.498 236 A HA 0.798 5.119 4.320 0.000 0.000 0.298 236 A C -3.108 174.131 177.584 -0.575 0.000 1.075 236 A CA -2.074 49.853 52.037 -0.184 0.000 0.714 236 A CB 1.111 20.034 19.000 -0.127 0.000 1.299 236 A HN 0.270 nan 8.150 nan 0.000 0.407 237 P HA 0.241 nan 4.420 nan 0.000 0.272 237 P C 0.943 178.027 177.300 -0.361 0.000 1.223 237 P CA -0.308 62.251 63.100 -0.902 0.000 0.784 237 P CB 0.462 31.736 31.700 -0.711 0.000 0.923 238 M N 1.568 121.080 119.600 -0.147 0.000 2.082 238 M HA -0.137 4.343 4.480 0.000 0.000 0.258 238 M C 1.433 177.506 176.300 -0.378 0.000 1.069 238 M CA 2.864 58.123 55.300 -0.067 0.000 1.102 238 M CB -0.825 31.959 32.600 0.306 0.000 1.336 238 M HN 0.762 nan 8.290 nan 0.000 0.404 239 G N -2.488 106.106 108.800 -0.344 0.000 2.278 239 G HA2 -0.226 3.734 3.960 0.000 0.000 0.210 239 G HA3 -0.226 3.734 3.960 0.000 0.000 0.210 239 G C -0.152 174.395 174.900 -0.589 0.000 1.000 239 G CA -0.077 44.721 45.100 -0.502 0.000 0.635 239 G HN 0.403 nan 8.290 nan 0.000 0.495 240 Y N 1.628 121.598 120.300 -0.550 0.000 2.299 240 Y HA 0.550 5.100 4.550 0.000 0.000 0.335 240 Y C 1.135 176.404 175.900 -1.051 0.000 1.287 240 Y CA -0.413 57.151 58.100 -0.894 0.000 1.424 240 Y CB 0.550 38.229 38.460 -1.301 0.000 1.326 240 Y HN -0.102 nan 8.280 nan 0.000 0.567 241 K N 2.290 122.307 120.400 -0.638 0.000 2.250 241 K HA 0.107 4.427 4.320 0.000 0.000 0.285 241 K C -1.384 174.865 176.600 -0.585 0.000 1.097 241 K CA -0.099 55.898 56.287 -0.485 0.000 0.913 241 K CB 0.033 32.374 32.500 -0.265 0.000 1.179 241 K HN 0.599 nan 8.250 nan 0.000 0.462 242 W N 4.046 125.161 121.300 -0.309 0.000 2.303 242 W HA 0.208 4.868 4.660 -0.000 0.000 0.334 242 W C -1.296 175.068 176.519 -0.259 0.000 1.197 242 W CA -1.738 55.326 57.345 -0.468 0.000 1.262 242 W CB -0.075 28.895 29.460 -0.817 0.000 1.153 242 W HN 0.416 nan 8.180 nan 0.000 0.596 243 P HA -0.140 nan 4.420 nan 0.000 0.270 243 P C 0.850 178.204 177.300 0.090 0.000 1.227 243 P CA 0.157 63.245 63.100 -0.020 0.000 0.788 243 P CB 0.747 32.288 31.700 -0.266 0.000 0.926 244 E N 2.271 122.528 120.200 0.095 0.000 2.208 244 E HA -0.273 4.077 4.350 0.000 0.000 0.202 244 E C 0.560 177.238 176.600 0.130 0.000 1.014 244 E CA 1.892 58.355 56.400 0.105 0.000 0.819 244 E CB -0.486 29.272 29.700 0.096 0.000 0.735 244 E HN 0.560 nan 8.360 nan 0.000 0.469 245 N N -0.671 118.131 118.700 0.170 0.000 2.376 245 N HA -0.018 4.722 4.740 0.000 0.000 0.249 245 N C -0.885 174.742 175.510 0.195 0.000 1.140 245 N CA -0.294 52.852 53.050 0.161 0.000 0.870 245 N CB -0.417 38.166 38.487 0.161 0.000 1.124 245 N HN 0.126 nan 8.380 nan 0.000 0.505 246 W N 2.199 123.488 121.300 -0.019 0.000 2.884 246 W HA 0.427 5.087 4.660 -0.000 0.000 0.336 246 W C -1.712 174.763 176.519 -0.074 0.000 1.038 246 W CA -1.060 56.232 57.345 -0.089 0.000 1.247 246 W CB 1.041 30.419 29.460 -0.136 0.000 1.351 246 W HN -0.048 nan 8.180 nan 0.000 0.446 247 D N 3.501 124.086 120.400 0.308 0.000 2.269 247 D HA 0.301 4.941 4.640 0.000 0.000 0.244 247 D C -0.848 175.536 176.300 0.139 0.000 0.992 247 D CA -0.584 53.510 54.000 0.158 0.000 0.894 247 D CB 2.435 43.249 40.800 0.022 0.000 1.248 247 D HN 0.263 nan 8.370 nan 0.000 0.468 248 E N 0.785 121.048 120.200 0.105 0.000 2.158 248 E HA 0.359 4.709 4.350 0.000 0.000 0.271 248 E C -0.290 176.365 176.600 0.092 0.000 0.911 248 E CA -0.645 55.831 56.400 0.126 0.000 0.767 248 E CB 2.083 31.914 29.700 0.218 0.000 1.120 248 E HN 0.377 nan 8.360 nan 0.000 0.405 249 R N 1.846 122.333 120.500 -0.022 0.000 2.836 249 R HA 0.623 4.963 4.340 0.000 0.000 0.269 249 R C -2.935 173.134 176.300 -0.386 0.000 1.010 249 R CA -2.261 53.740 56.100 -0.165 0.000 0.930 249 R CB 0.880 30.920 30.300 -0.434 0.000 1.218 249 R HN 0.129 nan 8.270 nan 0.000 0.473 250 P HA 0.005 nan 4.420 nan 0.000 0.272 250 P C -0.720 176.380 177.300 -0.334 0.000 1.254 250 P CA -0.490 62.140 63.100 -0.783 0.000 0.795 250 P CB 0.374 31.869 31.700 -0.341 0.000 1.022 251 N N -0.032 118.515 118.700 -0.256 0.000 2.395 251 N HA -0.003 4.737 4.740 0.000 0.000 0.246 251 N C -0.471 175.080 175.510 0.069 0.000 1.246 251 N CA -0.030 52.993 53.050 -0.046 0.000 0.879 251 N CB -0.279 38.224 38.487 0.028 0.000 1.098 251 N HN 0.258 nan 8.380 nan 0.000 0.444 252 L N 3.445 124.648 121.223 -0.033 0.000 2.490 252 L HA 0.038 4.378 4.340 0.000 0.000 0.274 252 L C 1.138 177.934 176.870 -0.123 0.000 1.201 252 L CA 0.313 54.964 54.840 -0.315 0.000 0.869 252 L CB 0.591 42.236 42.059 -0.689 0.000 1.123 252 L HN 0.513 nan 8.230 nan 0.000 0.484 253 V N 2.290 122.125 119.914 -0.130 0.000 2.911 253 V HA 0.438 4.558 4.120 0.000 0.000 0.237 253 V C 0.613 176.708 176.094 0.001 0.000 1.156 253 V CA 0.579 62.885 62.300 0.010 0.000 1.180 253 V CB -0.438 31.387 31.823 0.002 0.000 0.932 253 V HN 0.973 nan 8.190 nan 0.000 0.483 254 R N -0.969 119.490 120.500 -0.068 0.000 2.766 254 R HA 0.839 5.179 4.340 0.000 0.000 0.270 254 R C -2.161 174.148 176.300 0.015 0.000 1.035 254 R CA -0.595 55.478 56.100 -0.045 0.000 0.911 254 R CB 2.249 32.501 30.300 -0.080 0.000 1.243 254 R HN 0.002 nan 8.270 nan 0.000 0.460 255 V N 0.289 120.246 119.914 0.073 0.000 3.049 255 V HA 0.370 4.490 4.120 0.000 0.000 0.309 255 V C -1.076 175.158 176.094 0.232 0.000 1.148 255 V CA -0.617 61.768 62.300 0.142 0.000 0.990 255 V CB 2.203 34.066 31.823 0.066 0.000 1.039 255 V HN 0.860 nan 8.190 nan 0.000 0.430 256 D N 1.162 121.758 120.400 0.328 0.000 2.595 256 D HA 0.309 4.949 4.640 0.000 0.000 0.268 256 D C 1.051 177.532 176.300 0.302 0.000 1.181 256 D CA -0.147 54.038 54.000 0.309 0.000 1.085 256 D CB 2.555 43.582 40.800 0.378 0.000 1.186 256 D HN 0.502 nan 8.370 nan 0.000 0.621 257 T N -0.248 114.420 114.554 0.190 0.000 2.759 257 T HA -0.159 4.191 4.350 0.000 0.000 0.269 257 T C 1.046 175.777 174.700 0.052 0.000 1.042 257 T CA 1.639 63.802 62.100 0.105 0.000 1.140 257 T CB -0.003 68.893 68.868 0.046 0.000 0.864 257 T HN 0.525 nan 8.240 nan 0.000 0.455 258 E N -1.117 119.160 120.200 0.129 0.000 2.712 258 E HA 0.179 4.529 4.350 0.000 0.000 0.221 258 E C -0.307 176.411 176.600 0.196 0.000 0.943 258 E CA -0.376 56.080 56.400 0.094 0.000 1.259 258 E CB 0.493 30.193 29.700 0.001 0.000 1.167 258 E HN 0.231 nan 8.360 nan 0.000 0.569 259 N N 1.252 120.068 118.700 0.193 0.000 2.328 259 N HA 0.586 5.326 4.740 0.000 0.000 0.299 259 N C -1.214 174.248 175.510 -0.081 0.000 1.179 259 N CA -0.500 52.552 53.050 0.003 0.000 0.793 259 N CB 2.127 40.510 38.487 -0.175 0.000 1.366 259 N HN 0.143 nan 8.380 nan 0.000 0.493 260 A N 1.033 123.682 122.820 -0.284 0.000 2.350 260 A HA 0.701 5.021 4.320 0.000 0.000 0.324 260 A C -1.618 175.522 177.584 -0.740 0.000 1.118 260 A CA -0.492 51.283 52.037 -0.437 0.000 0.783 260 A CB 0.553 19.273 19.000 -0.466 0.000 1.236 260 A HN 0.590 nan 8.150 nan 0.000 0.457 261 Y N 0.535 120.492 120.300 -0.572 0.000 2.393 261 Y HA 0.683 5.233 4.550 0.000 0.000 0.341 261 Y C -0.434 175.075 175.900 -0.652 0.000 0.988 261 Y CA -0.592 57.263 58.100 -0.409 0.000 1.078 261 Y CB 1.609 39.969 38.460 -0.167 0.000 1.203 261 Y HN 0.614 nan 8.280 nan 0.000 0.453 262 F N -0.647 119.341 119.950 0.063 0.000 2.639 262 F HA 0.638 5.165 4.527 0.000 0.000 0.339 262 F C 1.072 176.874 175.800 0.004 0.000 1.071 262 F CA -1.177 56.817 58.000 -0.011 0.000 0.994 262 F CB 1.249 40.208 39.000 -0.068 0.000 1.341 262 F HN 0.521 nan 8.300 nan 0.000 0.498 263 A N -0.274 122.646 122.820 0.167 0.000 2.168 263 A HA -0.066 4.254 4.320 0.000 0.000 0.215 263 A C 1.619 179.248 177.584 0.074 0.000 1.152 263 A CA 1.159 53.246 52.037 0.083 0.000 0.716 263 A CB -0.745 18.277 19.000 0.037 0.000 0.794 263 A HN 0.791 nan 8.150 nan 0.000 0.465 264 D N -0.386 120.067 120.400 0.089 0.000 2.149 264 D HA -0.069 4.571 4.640 0.000 0.000 0.194 264 D C 1.716 178.065 176.300 0.081 0.000 1.001 264 D CA 2.226 56.265 54.000 0.065 0.000 0.849 264 D CB -0.212 40.615 40.800 0.045 0.000 0.939 264 D HN 0.643 nan 8.370 nan 0.000 0.449 265 G N -1.009 107.865 108.800 0.122 0.000 2.194 265 G HA2 -0.250 3.710 3.960 0.000 0.000 0.236 265 G HA3 -0.250 3.710 3.960 0.000 0.000 0.236 265 G C 0.445 175.436 174.900 0.151 0.000 0.987 265 G CA 0.731 45.904 45.100 0.122 0.000 0.635 265 G HN 0.643 nan 8.290 nan 0.000 0.520 266 S N -0.544 115.255 115.700 0.165 0.000 2.645 266 S HA 0.817 5.287 4.470 0.000 0.000 0.266 266 S C 0.114 174.839 174.600 0.207 0.000 1.258 266 S CA 0.510 58.796 58.200 0.143 0.000 0.990 266 S CB 2.165 65.397 63.200 0.052 0.000 0.967 266 S HN 0.883 nan 8.310 nan 0.000 0.556 267 S N 0.379 116.133 115.700 0.090 0.000 2.569 267 S HA 0.676 5.146 4.470 0.000 0.000 0.280 267 S C -1.527 173.067 174.600 -0.009 0.000 1.111 267 S CA -0.726 57.438 58.200 -0.060 0.000 0.887 267 S CB 1.496 64.605 63.200 -0.153 0.000 1.095 267 S HN 0.750 nan 8.310 nan 0.000 0.476 268 E N 1.421 121.594 120.200 -0.046 0.000 2.354 268 E HA 0.188 4.538 4.350 0.000 0.000 0.283 268 E C -1.370 175.214 176.600 -0.027 0.000 0.938 268 E CA -0.630 55.771 56.400 0.001 0.000 0.777 268 E CB 2.123 31.870 29.700 0.077 0.000 1.222 268 E HN 0.484 nan 8.360 nan 0.000 0.423 269 K N 1.371 121.767 120.400 -0.008 0.000 2.368 269 K HA 0.344 4.664 4.320 0.000 0.000 0.282 269 K C -0.765 175.864 176.600 0.047 0.000 1.035 269 K CA -0.112 56.186 56.287 0.018 0.000 0.973 269 K CB 0.657 33.167 32.500 0.016 0.000 0.957 269 K HN 0.159 nan 8.250 nan 0.000 0.474 270 V N 4.194 124.169 119.914 0.102 0.000 2.709 270 V HA 0.112 4.232 4.120 0.000 0.000 0.308 270 V C -0.218 176.004 176.094 0.214 0.000 1.062 270 V CA -0.668 61.713 62.300 0.136 0.000 0.901 270 V CB 1.914 33.803 31.823 0.110 0.000 1.003 270 V HN 0.927 nan 8.190 nan 0.000 0.425 271 D N 2.585 123.077 120.400 0.153 0.000 2.277 271 D HA 0.332 4.972 4.640 0.000 0.000 0.209 271 D C 0.463 176.896 176.300 0.222 0.000 0.970 271 D CA 1.083 55.166 54.000 0.138 0.000 0.874 271 D CB 1.167 42.031 40.800 0.106 0.000 0.982 271 D HN 0.644 nan 8.370 nan 0.000 0.504 272 A N 0.219 123.170 122.820 0.219 0.000 2.574 272 A HA 0.637 4.957 4.320 0.000 0.000 0.297 272 A C -1.468 176.104 177.584 -0.020 0.000 1.062 272 A CA -0.586 51.563 52.037 0.188 0.000 0.686 272 A CB 1.293 20.414 19.000 0.202 0.000 1.285 272 A HN 0.004 nan 8.150 nan 0.000 0.403 273 I N 1.876 122.387 120.570 -0.098 0.000 2.418 273 I HA 0.426 4.596 4.170 0.000 0.000 0.287 273 I C -0.928 175.054 176.117 -0.225 0.000 1.008 273 I CA -0.293 60.856 61.300 -0.252 0.000 1.104 273 I CB 1.742 39.479 38.000 -0.438 0.000 1.264 273 I HN 0.481 nan 8.210 nan 0.000 0.438 274 I N 7.070 127.486 120.570 -0.257 0.000 2.354 274 I HA 0.313 4.483 4.170 0.000 0.000 0.286 274 I C -0.400 175.584 176.117 -0.222 0.000 1.007 274 I CA -0.526 60.630 61.300 -0.240 0.000 1.167 274 I CB 1.236 39.028 38.000 -0.346 0.000 1.320 274 I HN 0.333 nan 8.210 nan 0.000 0.458 275 L N 6.206 127.324 121.223 -0.175 0.000 2.325 275 L HA 0.210 4.550 4.340 0.000 0.000 0.284 275 L C -0.174 176.486 176.870 -0.349 0.000 1.089 275 L CA -0.229 54.524 54.840 -0.146 0.000 0.836 275 L CB 0.461 42.531 42.059 0.018 0.000 1.184 275 L HN 0.728 nan 8.230 nan 0.000 0.444 276 C N 1.391 120.550 119.300 -0.234 0.000 2.541 276 C HA 0.171 4.631 4.460 0.000 0.000 0.405 276 C C 1.649 176.592 174.990 -0.077 0.000 1.345 276 C CA -0.436 58.442 59.018 -0.235 0.000 1.677 276 C CB -1.412 26.245 27.740 -0.139 0.000 2.361 276 C HN 0.862 nan 8.230 nan 0.000 0.583 277 T N -2.186 112.345 114.554 -0.038 0.000 3.134 277 T HA 0.494 4.844 4.350 0.000 0.000 0.260 277 T C 1.023 175.895 174.700 0.287 0.000 1.027 277 T CA 0.606 62.819 62.100 0.188 0.000 0.913 277 T CB 0.250 69.275 68.868 0.263 0.000 1.046 277 T HN 1.059 nan 8.240 nan 0.000 0.553 278 G N 0.905 109.805 108.800 0.165 0.000 2.681 278 G HA2 -0.053 3.907 3.960 0.000 0.000 0.220 278 G HA3 -0.053 3.907 3.960 0.000 0.000 0.220 278 G C -1.043 173.806 174.900 -0.086 0.000 1.353 278 G CA -0.664 44.530 45.100 0.156 0.000 0.872 278 G HN 0.461 nan 8.290 nan 0.000 0.557 279 Y N -0.740 119.768 120.300 0.346 0.000 2.634 279 Y HA 0.740 5.290 4.550 0.000 0.000 0.340 279 Y C 0.876 176.876 175.900 0.167 0.000 1.058 279 Y CA -0.496 57.738 58.100 0.223 0.000 1.081 279 Y CB 1.793 40.396 38.460 0.239 0.000 1.295 279 Y HN 0.832 nan 8.280 nan 0.000 0.487 280 I N -1.796 118.919 120.570 0.241 0.000 2.740 280 I HA 0.578 4.748 4.170 0.000 0.000 0.303 280 I C -1.197 174.960 176.117 0.067 0.000 1.044 280 I CA -1.094 60.302 61.300 0.160 0.000 1.064 280 I CB 1.926 39.991 38.000 0.108 0.000 1.249 280 I HN 0.516 nan 8.210 nan 0.000 0.433 281 H N 3.339 122.392 119.070 -0.028 0.000 3.017 281 H HA 0.327 4.883 4.556 0.000 0.000 0.276 281 H C -1.048 174.114 175.328 -0.275 0.000 1.062 281 H CA 0.655 56.588 56.048 -0.191 0.000 1.486 281 H CB -0.177 29.533 29.762 -0.087 0.000 1.507 281 H HN 0.544 nan 8.280 nan 0.000 0.508 282 H N 3.491 122.185 119.070 -0.627 0.000 2.744 282 H HA 0.284 4.840 4.556 0.000 0.000 0.339 282 H C -1.618 173.270 175.328 -0.733 0.000 1.004 282 H CA -1.133 54.639 56.048 -0.460 0.000 1.257 282 H CB 0.164 29.791 29.762 -0.224 0.000 1.552 282 H HN 0.435 nan 8.280 nan 0.000 0.522 283 F N 7.164 126.801 119.950 -0.521 0.000 2.564 283 F HA 0.292 4.819 4.527 -0.000 0.000 0.361 283 F C -1.778 173.476 175.800 -0.911 0.000 1.161 283 F CA -2.028 55.490 58.000 -0.802 0.000 1.198 283 F CB 1.596 40.176 39.000 -0.700 0.000 1.424 283 F HN 0.489 nan 8.300 nan 0.000 0.517 284 P HA -0.130 nan 4.420 nan 0.000 0.234 284 P C 0.929 178.139 177.300 -0.150 0.000 1.167 284 P CA 0.966 63.848 63.100 -0.363 0.000 0.763 284 P CB -0.286 31.305 31.700 -0.180 0.000 0.835 285 F N -2.494 117.473 119.950 0.029 0.000 2.732 285 F HA 0.436 4.963 4.527 0.000 0.000 0.303 285 F C 0.180 176.096 175.800 0.194 0.000 1.110 285 F CA -0.792 57.267 58.000 0.098 0.000 1.355 285 F CB -0.503 38.543 39.000 0.076 0.000 1.081 285 F HN -0.316 nan 8.300 nan 0.000 0.565 286 L N 1.540 122.691 121.223 -0.119 0.000 2.386 286 L HA 0.454 4.794 4.340 0.000 0.000 0.271 286 L C -0.587 176.275 176.870 -0.013 0.000 0.993 286 L CA -1.117 53.687 54.840 -0.061 0.000 0.819 286 L CB 1.383 43.254 42.059 -0.313 0.000 1.294 286 L HN -0.041 nan 8.230 nan 0.000 0.414 287 N N 0.777 119.516 118.700 0.066 0.000 2.413 287 N HA 0.176 4.916 4.740 0.000 0.000 0.266 287 N C 0.422 175.934 175.510 0.004 0.000 1.238 287 N CA -0.515 52.571 53.050 0.060 0.000 0.972 287 N CB 0.612 39.177 38.487 0.131 0.000 1.210 287 N HN 0.451 nan 8.380 nan 0.000 0.547 288 D N -0.139 120.283 120.400 0.036 0.000 2.263 288 D HA -0.138 4.502 4.640 0.000 0.000 0.208 288 D C 0.980 177.343 176.300 0.105 0.000 0.971 288 D CA 0.800 54.834 54.000 0.057 0.000 0.867 288 D CB -0.161 40.676 40.800 0.062 0.000 0.929 288 D HN 0.589 nan 8.370 nan 0.000 0.492 289 D N 0.128 120.584 120.400 0.092 0.000 2.263 289 D HA -0.154 4.486 4.640 0.000 0.000 0.208 289 D C 1.781 178.214 176.300 0.221 0.000 0.971 289 D CA 0.653 54.740 54.000 0.146 0.000 0.867 289 D CB -0.371 40.495 40.800 0.110 0.000 0.929 289 D HN 0.295 nan 8.370 nan 0.000 0.492 290 L N -1.266 119.905 121.223 -0.086 0.000 2.878 290 L HA 0.224 4.564 4.340 0.000 0.000 0.253 290 L C 1.133 177.316 176.870 -1.145 0.000 1.135 290 L CA -0.464 53.943 54.840 -0.722 0.000 0.943 290 L CB 0.648 42.173 42.059 -0.891 0.000 1.307 290 L HN -0.160 nan 8.230 nan 0.000 0.545 291 R N 1.911 122.106 120.500 -0.509 0.000 2.216 291 R HA 0.253 4.593 4.340 0.000 0.000 0.332 291 R C -0.563 175.549 176.300 -0.313 0.000 1.056 291 R CA -0.638 55.206 56.100 -0.428 0.000 0.901 291 R CB 0.859 31.068 30.300 -0.152 0.000 1.039 291 R HN -0.055 nan 8.270 nan 0.000 0.456 292 L N 5.780 126.682 121.223 -0.535 0.000 2.462 292 L HA 0.138 4.478 4.340 0.000 0.000 0.272 292 L C -1.128 175.758 176.870 0.026 0.000 1.166 292 L CA 0.476 55.149 54.840 -0.279 0.000 0.880 292 L CB 1.117 42.704 42.059 -0.787 0.000 1.142 292 L HN 0.367 nan 8.230 nan 0.000 0.473 293 V N 5.355 125.299 119.914 0.051 0.000 2.409 293 V HA 0.713 4.833 4.120 0.000 0.000 0.291 293 V C 0.036 176.088 176.094 -0.069 0.000 1.020 293 V CA -0.279 62.038 62.300 0.029 0.000 0.848 293 V CB 1.430 33.285 31.823 0.053 0.000 0.990 293 V HN 0.921 nan 8.190 nan 0.000 0.430 294 T N 3.910 118.367 114.554 -0.161 0.000 2.893 294 T HA 0.305 4.655 4.350 0.000 0.000 0.337 294 T C -1.280 173.277 174.700 -0.238 0.000 1.587 294 T CA -0.764 61.189 62.100 -0.245 0.000 1.066 294 T CB 1.519 70.149 68.868 -0.397 0.000 1.414 294 T HN 0.827 nan 8.240 nan 0.000 0.488 295 N N 2.482 121.099 118.700 -0.137 0.000 2.463 295 N HA 0.219 4.959 4.740 0.000 0.000 0.270 295 N C -0.331 175.157 175.510 -0.036 0.000 1.205 295 N CA -0.466 52.552 53.050 -0.054 0.000 0.974 295 N CB 0.400 38.872 38.487 -0.025 0.000 1.197 295 N HN 0.587 nan 8.380 nan 0.000 0.504 296 N N 0.018 118.790 118.700 0.120 0.000 2.427 296 N HA 0.057 4.797 4.740 0.000 0.000 0.269 296 N C -0.590 175.020 175.510 0.168 0.000 1.235 296 N CA -0.085 53.097 53.050 0.220 0.000 0.934 296 N CB 0.020 38.736 38.487 0.381 0.000 1.121 296 N HN 0.697 nan 8.380 nan 0.000 0.480 297 R N 1.902 122.478 120.500 0.127 0.000 2.747 297 R HA 0.302 4.642 4.340 0.000 0.000 0.272 297 R C -0.097 176.307 176.300 0.173 0.000 1.032 297 R CA -0.877 55.308 56.100 0.142 0.000 0.896 297 R CB 0.206 30.558 30.300 0.086 0.000 1.253 297 R HN 0.247 nan 8.270 nan 0.000 0.461 298 L N -0.458 120.899 121.223 0.223 0.000 2.217 298 L HA 0.150 4.490 4.340 0.000 0.000 0.211 298 L C 0.460 177.550 176.870 0.367 0.000 1.107 298 L CA 0.963 55.992 54.840 0.316 0.000 0.783 298 L CB 0.058 42.301 42.059 0.307 0.000 0.919 298 L HN 0.454 nan 8.230 nan 0.000 0.442 299 W N 1.832 123.170 121.300 0.064 0.000 2.387 299 W HA 0.304 4.964 4.660 -0.000 0.000 0.285 299 W C -2.795 173.726 176.519 0.004 0.000 1.011 299 W CA -1.920 55.450 57.345 0.042 0.000 1.576 299 W CB 1.053 30.604 29.460 0.152 0.000 1.540 299 W HN -0.177 nan 8.180 nan 0.000 0.383 300 P HA 0.008 nan 4.420 nan 0.000 0.269 300 P C -0.308 176.737 177.300 -0.425 0.000 1.215 300 P CA -0.029 62.873 63.100 -0.329 0.000 0.780 300 P CB 1.051 32.539 31.700 -0.354 0.000 0.898 301 L N 2.819 123.931 121.223 -0.186 0.000 2.399 301 L HA 0.322 4.662 4.340 0.000 0.000 0.265 301 L C 0.704 177.505 176.870 -0.114 0.000 1.089 301 L CA 0.284 55.069 54.840 -0.090 0.000 0.802 301 L CB -0.426 41.635 42.059 0.003 0.000 1.180 301 L HN 0.511 nan 8.230 nan 0.000 0.454 302 N N 0.815 119.460 118.700 -0.092 0.000 3.003 302 N HA -0.169 4.571 4.740 0.000 0.000 0.237 302 N C -1.260 174.197 175.510 -0.088 0.000 0.969 302 N CA 0.606 53.547 53.050 -0.182 0.000 0.941 302 N CB -1.194 37.065 38.487 -0.380 0.000 1.098 302 N HN 0.339 nan 8.380 nan 0.000 0.563 303 L N 1.202 122.400 121.223 -0.041 0.000 2.388 303 L HA 0.386 4.726 4.340 0.000 0.000 0.267 303 L C -0.311 176.602 176.870 0.073 0.000 0.995 303 L CA -0.894 53.964 54.840 0.030 0.000 0.864 303 L CB 0.608 42.598 42.059 -0.115 0.000 1.216 303 L HN 0.086 nan 8.230 nan 0.000 0.430 304 Y N 5.310 125.669 120.300 0.098 0.000 2.526 304 Y HA 0.015 4.565 4.550 0.000 0.000 0.330 304 Y C 1.013 177.025 175.900 0.187 0.000 1.156 304 Y CA -0.244 57.957 58.100 0.168 0.000 1.419 304 Y CB 0.444 39.009 38.460 0.175 0.000 1.250 304 Y HN 0.497 nan 8.280 nan 0.000 0.540 305 K N 4.072 124.182 120.400 -0.484 0.000 2.960 305 K HA -0.248 4.072 4.320 0.000 0.000 0.259 305 K C 0.967 177.557 176.600 -0.017 0.000 1.025 305 K CA 1.067 57.137 56.287 -0.362 0.000 0.756 305 K CB -2.035 29.992 32.500 -0.789 0.000 1.221 305 K HN 1.399 nan 8.250 nan 0.000 0.483 306 G N -0.905 107.778 108.800 -0.195 0.000 2.175 306 G HA2 -0.387 3.573 3.960 0.000 0.000 0.265 306 G HA3 -0.387 3.573 3.960 0.000 0.000 0.265 306 G C 0.585 175.475 174.900 -0.016 0.000 0.979 306 G CA 1.395 46.234 45.100 -0.436 0.000 0.663 306 G HN 1.001 nan 8.290 nan 0.000 0.533 307 V N -3.863 116.155 119.914 0.173 0.000 3.294 307 V HA 0.547 4.667 4.120 0.000 0.000 0.255 307 V C 0.727 177.105 176.094 0.472 0.000 1.528 307 V CA 0.818 63.331 62.300 0.356 0.000 1.086 307 V CB 0.709 32.781 31.823 0.416 0.000 0.906 307 V HN 0.530 nan 8.190 nan 0.000 0.433 308 V N 2.706 122.888 119.914 0.448 0.000 2.432 308 V HA 0.292 4.412 4.120 0.000 0.000 0.275 308 V C -0.140 176.148 176.094 0.324 0.000 1.043 308 V CA -0.539 61.973 62.300 0.355 0.000 0.925 308 V CB 1.130 33.207 31.823 0.423 0.000 0.985 308 V HN 0.630 nan 8.190 nan 0.000 0.466 309 W N 4.949 126.286 121.300 0.061 0.000 2.368 309 W HA 0.166 4.826 4.660 0.000 0.000 0.316 309 W C 0.705 177.238 176.519 0.024 0.000 1.375 309 W CA -0.345 57.057 57.345 0.095 0.000 1.261 309 W CB 0.816 30.361 29.460 0.141 0.000 1.298 309 W HN 0.807 nan 8.180 nan 0.000 0.539 310 E N 2.362 122.329 120.200 -0.388 0.000 2.216 310 E HA -0.179 4.171 4.350 0.000 0.000 0.192 310 E C 1.106 177.474 176.600 -0.386 0.000 0.988 310 E CA 0.890 57.105 56.400 -0.309 0.000 0.834 310 E CB 0.246 29.800 29.700 -0.244 0.000 0.772 310 E HN 0.465 nan 8.360 nan 0.000 0.479 311 D N 0.530 120.511 120.400 -0.698 0.000 2.347 311 D HA -0.033 4.607 4.640 0.000 0.000 0.215 311 D C 0.314 176.502 176.300 -0.186 0.000 0.976 311 D CA 0.680 54.433 54.000 -0.412 0.000 0.884 311 D CB 0.160 40.716 40.800 -0.407 0.000 0.915 311 D HN -0.015 nan 8.370 nan 0.000 0.526 312 N N -0.125 118.525 118.700 -0.084 0.000 2.793 312 N HA 0.076 4.816 4.740 0.000 0.000 0.251 312 N C -2.651 172.901 175.510 0.071 0.000 1.308 312 N CA -1.131 51.921 53.050 0.005 0.000 0.781 312 N CB 1.573 40.050 38.487 -0.017 0.000 1.439 312 N HN -0.258 nan 8.380 nan 0.000 0.562 313 P HA 0.107 nan 4.420 nan 0.000 0.252 313 P C 0.229 177.463 177.300 -0.110 0.000 1.265 313 P CA 0.562 63.631 63.100 -0.053 0.000 0.775 313 P CB 0.104 31.801 31.700 -0.005 0.000 1.128 314 K N -1.482 118.929 120.400 0.018 0.000 2.374 314 K HA 0.161 4.481 4.320 0.000 0.000 0.196 314 K C 0.087 176.757 176.600 0.117 0.000 1.023 314 K CA -0.126 56.295 56.287 0.224 0.000 1.103 314 K CB 0.132 32.780 32.500 0.247 0.000 0.848 314 K HN 0.129 nan 8.250 nan 0.000 0.528 315 F N 0.848 120.626 119.950 -0.287 0.000 2.443 315 F HA 0.419 4.946 4.527 0.000 0.000 0.335 315 F C -0.733 174.723 175.800 -0.574 0.000 1.104 315 F CA -1.043 56.722 58.000 -0.393 0.000 1.013 315 F CB 0.789 39.608 39.000 -0.303 0.000 1.136 315 F HN -0.244 nan 8.300 nan 0.000 0.470 316 F N 4.042 123.759 119.950 -0.389 0.000 2.593 316 F HA 0.532 5.059 4.527 0.000 0.000 0.320 316 F C -1.335 174.250 175.800 -0.358 0.000 1.060 316 F CA -1.067 56.847 58.000 -0.145 0.000 0.940 316 F CB 1.566 40.501 39.000 -0.108 0.000 1.268 316 F HN 0.253 nan 8.300 nan 0.000 0.475 317 Y N 2.402 122.841 120.300 0.232 0.000 2.376 317 Y HA 0.586 5.136 4.550 0.000 0.000 0.340 317 Y C -0.578 175.421 175.900 0.165 0.000 0.965 317 Y CA -1.022 57.163 58.100 0.141 0.000 1.078 317 Y CB 1.627 40.163 38.460 0.126 0.000 1.193 317 Y HN 0.183 nan 8.280 nan 0.000 0.452 318 I N 2.223 122.965 120.570 0.286 0.000 2.404 318 I HA 0.371 4.541 4.170 0.000 0.000 0.293 318 I C 0.901 177.176 176.117 0.262 0.000 0.992 318 I CA -0.673 60.774 61.300 0.245 0.000 1.149 318 I CB 1.072 39.154 38.000 0.137 0.000 1.315 318 I HN 0.904 nan 8.210 nan 0.000 0.446 319 G N 5.748 114.771 108.800 0.371 0.000 2.160 319 G HA2 -0.248 3.712 3.960 0.000 0.000 0.251 319 G HA3 -0.248 3.712 3.960 0.000 0.000 0.251 319 G C 0.718 175.880 174.900 0.437 0.000 1.008 319 G CA -0.018 45.360 45.100 0.464 0.000 0.724 319 G HN 0.464 nan 8.290 nan 0.000 0.514 320 M N -0.678 119.107 119.600 0.309 0.000 2.541 320 M HA 0.169 4.649 4.480 0.000 0.000 0.252 320 M C 1.362 177.618 176.300 -0.074 0.000 1.125 320 M CA 0.725 56.106 55.300 0.135 0.000 1.091 320 M CB -0.424 32.239 32.600 0.104 0.000 1.420 320 M HN 0.402 nan 8.290 nan 0.000 0.486 321 Q N 1.038 120.909 119.800 0.118 0.000 2.454 321 Q HA 0.079 4.419 4.340 0.000 0.000 0.247 321 Q C 0.007 176.199 176.000 0.320 0.000 1.028 321 Q CA 0.196 56.084 55.803 0.141 0.000 0.910 321 Q CB 0.301 29.157 28.738 0.197 0.000 1.276 321 Q HN 0.057 nan 8.270 nan 0.000 0.489 322 D N 0.455 121.052 120.400 0.329 0.000 2.368 322 D HA -0.001 4.639 4.640 0.000 0.000 0.240 322 D C -0.913 175.645 176.300 0.430 0.000 1.169 322 D CA 0.176 54.450 54.000 0.457 0.000 0.906 322 D CB 0.646 41.673 40.800 0.378 0.000 1.187 322 D HN 0.305 nan 8.370 nan 0.000 0.435 323 Q N 1.971 121.987 119.800 0.360 0.000 2.339 323 Q HA 0.282 4.622 4.340 0.000 0.000 0.268 323 Q C -0.288 175.724 176.000 0.021 0.000 1.027 323 Q CA -0.591 55.385 55.803 0.288 0.000 0.759 323 Q CB 1.563 30.525 28.738 0.372 0.000 1.244 323 Q HN 0.609 nan 8.270 nan 0.000 0.464 324 W N 0.736 122.142 121.300 0.176 0.000 2.783 324 W HA 0.140 4.800 4.660 -0.000 0.000 0.287 324 W C 0.097 176.566 176.519 -0.083 0.000 1.085 324 W CA -0.004 57.287 57.345 -0.089 0.000 1.646 324 W CB 0.136 29.460 29.460 -0.227 0.000 1.135 324 W HN 0.513 nan 8.180 nan 0.000 0.548 325 Y N 1.610 122.072 120.300 0.269 0.000 2.385 325 Y HA 0.142 4.692 4.550 -0.000 0.000 0.346 325 Y C 1.535 177.448 175.900 0.021 0.000 1.270 325 Y CA 0.723 58.956 58.100 0.222 0.000 1.472 325 Y CB 0.754 39.342 38.460 0.213 0.000 1.354 325 Y HN -0.052 nan 8.280 nan 0.000 0.611 326 S N -0.403 115.285 115.700 -0.020 0.000 4.585 326 S HA 0.091 4.561 4.470 0.000 0.000 0.155 326 S C 1.264 175.344 174.600 -0.867 0.000 0.954 326 S CA -0.189 57.758 58.200 -0.422 0.000 1.213 326 S CB -0.307 62.819 63.200 -0.124 0.000 1.901 326 S HN 0.338 nan 8.310 nan 0.000 0.805 327 F N 3.478 123.212 119.950 -0.361 0.000 2.043 327 F HA -0.021 4.506 4.527 -0.000 0.000 0.297 327 F C 2.692 178.468 175.800 -0.040 0.000 1.121 327 F CA 1.141 59.106 58.000 -0.059 0.000 1.199 327 F CB -1.778 37.173 39.000 -0.082 0.000 0.968 327 F HN 0.412 nan 8.300 nan 0.000 0.478 328 N N 0.365 119.160 118.700 0.158 0.000 2.112 328 N HA -0.311 4.429 4.740 0.000 0.000 0.200 328 N C 1.999 177.505 175.510 -0.006 0.000 1.011 328 N CA 2.393 55.503 53.050 0.100 0.000 0.891 328 N CB -0.470 38.119 38.487 0.170 0.000 1.060 328 N HN 0.329 nan 8.380 nan 0.000 0.478 329 M N -0.287 119.260 119.600 -0.087 0.000 2.099 329 M HA -0.150 4.330 4.480 0.000 0.000 0.262 329 M C 1.713 178.004 176.300 -0.015 0.000 1.067 329 M CA 1.466 56.699 55.300 -0.110 0.000 1.124 329 M CB -0.158 32.399 32.600 -0.072 0.000 1.353 329 M HN 0.022 nan 8.290 nan 0.000 0.410 330 F N 1.133 121.198 119.950 0.193 0.000 2.120 330 F HA -0.256 4.271 4.527 -0.000 0.000 0.300 330 F C 2.010 177.867 175.800 0.095 0.000 1.095 330 F CA 1.235 59.340 58.000 0.175 0.000 1.249 330 F CB -1.748 37.393 39.000 0.236 0.000 0.995 330 F HN 0.234 nan 8.300 nan 0.000 0.480 331 D N 0.229 120.739 120.400 0.184 0.000 2.104 331 D HA -0.156 4.484 4.640 0.000 0.000 0.194 331 D C 2.372 178.503 176.300 -0.281 0.000 0.994 331 D CA 1.660 55.632 54.000 -0.047 0.000 0.830 331 D CB -0.639 39.934 40.800 -0.379 0.000 0.959 331 D HN 0.238 nan 8.370 nan 0.000 0.452 332 A N 0.447 123.018 122.820 -0.416 0.000 1.930 332 A HA -0.199 4.121 4.320 0.000 0.000 0.217 332 A C 2.091 179.618 177.584 -0.094 0.000 1.175 332 A CA 1.308 53.104 52.037 -0.401 0.000 0.627 332 A CB -0.536 18.235 19.000 -0.381 0.000 0.815 332 A HN 0.223 nan 8.150 nan 0.000 0.443 333 Q N -0.581 119.218 119.800 -0.002 0.000 2.084 333 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 333 Q C 2.393 178.486 176.000 0.154 0.000 0.978 333 Q CA 1.477 57.355 55.803 0.124 0.000 0.844 333 Q CB -0.355 28.510 28.738 0.212 0.000 0.898 333 Q HN 0.685 nan 8.270 nan 0.000 0.426 334 A N 0.302 123.211 122.820 0.149 0.000 1.897 334 A HA -0.133 4.187 4.320 0.000 0.000 0.215 334 A C 1.724 179.282 177.584 -0.043 0.000 1.181 334 A CA 0.512 52.576 52.037 0.045 0.000 0.620 334 A CB -0.890 18.159 19.000 0.081 0.000 0.821 334 A HN 0.513 nan 8.150 nan 0.000 0.443 335 W N -1.255 119.935 121.300 -0.183 0.000 2.342 335 W HA -0.229 4.431 4.660 -0.000 0.000 0.297 335 W C 2.168 178.597 176.519 -0.150 0.000 1.213 335 W CA 1.715 58.954 57.345 -0.176 0.000 1.251 335 W CB -0.403 29.007 29.460 -0.084 0.000 1.136 335 W HN 0.609 nan 8.180 nan 0.000 0.526 336 Y N 1.003 121.318 120.300 0.026 0.000 2.153 336 Y HA -0.124 4.426 4.550 -0.000 0.000 0.289 336 Y C 2.477 178.307 175.900 -0.116 0.000 1.127 336 Y CA 2.366 60.449 58.100 -0.028 0.000 1.131 336 Y CB -0.996 37.455 38.460 -0.016 0.000 0.995 336 Y HN -0.137 nan 8.280 nan 0.000 0.505 337 A N 1.428 124.093 122.820 -0.258 0.000 1.903 337 A HA -0.340 3.980 4.320 0.000 0.000 0.219 337 A C 2.348 179.487 177.584 -0.741 0.000 1.191 337 A CA 2.717 54.394 52.037 -0.601 0.000 0.638 337 A CB -1.037 17.626 19.000 -0.561 0.000 0.823 337 A HN 0.680 nan 8.150 nan 0.000 0.451 338 R N -0.626 119.474 120.500 -0.668 0.000 2.081 338 R HA -0.151 4.189 4.340 0.000 0.000 0.235 338 R C 1.303 177.266 176.300 -0.561 0.000 1.131 338 R CA 1.996 57.596 56.100 -0.834 0.000 0.960 338 R CB -0.606 28.899 30.300 -1.324 0.000 0.856 338 R HN 0.331 nan 8.270 nan 0.000 0.436 339 D N 0.275 120.412 120.400 -0.439 0.000 2.219 339 D HA -0.122 4.518 4.640 0.000 0.000 0.205 339 D C 1.889 178.025 176.300 -0.273 0.000 0.970 339 D CA 1.269 55.096 54.000 -0.288 0.000 0.851 339 D CB 0.035 40.739 40.800 -0.160 0.000 0.943 339 D HN 0.232 nan 8.370 nan 0.000 0.488 340 V N 0.068 119.747 119.914 -0.390 0.000 2.379 340 V HA -0.149 3.971 4.120 0.000 0.000 0.245 340 V C 2.072 178.047 176.094 -0.199 0.000 1.044 340 V CA 1.055 63.212 62.300 -0.239 0.000 1.036 340 V CB -0.397 31.320 31.823 -0.176 0.000 0.664 340 V HN 0.095 nan 8.190 nan 0.000 0.453 341 I N -0.040 120.301 120.570 -0.381 0.000 2.264 341 I HA -0.243 3.927 4.170 0.000 0.000 0.248 341 I C 2.525 178.446 176.117 -0.327 0.000 1.111 341 I CA 2.207 63.168 61.300 -0.565 0.000 1.382 341 I CB -0.204 37.424 38.000 -0.620 0.000 1.060 341 I HN 0.305 nan 8.210 nan 0.000 0.418 342 M N -0.141 119.338 119.600 -0.201 0.000 2.618 342 M HA 0.127 4.607 4.480 0.000 0.000 0.240 342 M C 1.433 177.703 176.300 -0.050 0.000 1.123 342 M CA 0.706 55.949 55.300 -0.095 0.000 1.060 342 M CB 0.159 32.704 32.600 -0.092 0.000 1.535 342 M HN 0.458 nan 8.290 nan 0.000 0.507 343 G N 0.986 109.761 108.800 -0.043 0.000 2.162 343 G HA2 -0.310 3.650 3.960 0.000 0.000 0.260 343 G HA3 -0.310 3.650 3.960 0.000 0.000 0.260 343 G C 0.964 175.865 174.900 0.001 0.000 0.976 343 G CA 0.592 45.695 45.100 0.005 0.000 0.655 343 G HN 0.464 nan 8.290 nan 0.000 0.533 344 R N -0.794 119.690 120.500 -0.027 0.000 2.153 344 R HA 0.295 4.635 4.340 0.000 0.000 0.218 344 R C 0.855 177.164 176.300 0.015 0.000 1.072 344 R CA 0.824 56.918 56.100 -0.010 0.000 0.990 344 R CB 0.082 30.365 30.300 -0.029 0.000 0.889 344 R HN 0.431 nan 8.270 nan 0.000 0.452 345 L N 2.709 123.936 121.223 0.006 0.000 2.417 345 L HA 0.373 4.713 4.340 0.000 0.000 0.259 345 L C -2.321 174.596 176.870 0.079 0.000 1.023 345 L CA -2.133 52.742 54.840 0.059 0.000 0.901 345 L CB 1.683 43.787 42.059 0.076 0.000 1.227 345 L HN -0.131 nan 8.230 nan 0.000 0.454 346 P HA 0.071 nan 4.420 nan 0.000 0.268 346 P C -0.508 176.870 177.300 0.129 0.000 1.204 346 P CA -0.491 62.667 63.100 0.097 0.000 0.768 346 P CB 1.120 32.868 31.700 0.079 0.000 0.842 347 L N 5.798 127.095 121.223 0.123 0.000 2.426 347 L HA 0.275 4.615 4.340 0.000 0.000 0.271 347 L C -1.115 175.772 176.870 0.027 0.000 1.169 347 L CA -1.365 53.538 54.840 0.106 0.000 0.836 347 L CB -1.128 40.982 42.059 0.085 0.000 1.112 347 L HN 0.416 nan 8.230 nan 0.000 0.465 348 P HA 0.230 nan 4.420 nan 0.000 0.289 348 P C -0.581 176.662 177.300 -0.096 0.000 1.299 348 P CA -0.584 62.480 63.100 -0.060 0.000 0.766 348 P CB 0.322 31.974 31.700 -0.080 0.000 1.226 349 S N -1.216 114.443 115.700 -0.068 0.000 2.600 349 S HA 0.085 4.555 4.470 0.000 0.000 0.265 349 S C 1.297 175.838 174.600 -0.098 0.000 1.325 349 S CA -0.310 57.852 58.200 -0.062 0.000 1.002 349 S CB 0.540 63.719 63.200 -0.034 0.000 0.921 349 S HN 0.507 nan 8.310 nan 0.000 0.554 350 K N 0.836 121.188 120.400 -0.080 0.000 2.063 350 K HA -0.173 4.147 4.320 0.000 0.000 0.208 350 K C 2.011 178.568 176.600 -0.071 0.000 1.048 350 K CA 1.902 58.136 56.287 -0.089 0.000 0.928 350 K CB -0.300 32.155 32.500 -0.075 0.000 0.713 350 K HN 0.803 nan 8.250 nan 0.000 0.442 351 E N 0.263 120.435 120.200 -0.047 0.000 2.077 351 E HA -0.207 4.143 4.350 0.000 0.000 0.193 351 E C 1.898 178.488 176.600 -0.016 0.000 0.989 351 E CA 1.539 57.923 56.400 -0.025 0.000 0.800 351 E CB 0.024 29.715 29.700 -0.015 0.000 0.746 351 E HN 0.439 nan 8.360 nan 0.000 0.452 352 E N 0.363 120.545 120.200 -0.030 0.000 2.106 352 E HA -0.134 4.216 4.350 0.000 0.000 0.192 352 E C 2.102 178.696 176.600 -0.011 0.000 0.984 352 E CA 0.823 57.217 56.400 -0.011 0.000 0.806 352 E CB -0.049 29.640 29.700 -0.018 0.000 0.750 352 E HN 0.263 nan 8.360 nan 0.000 0.458 353 M N 0.565 120.088 119.600 -0.128 0.000 2.086 353 M HA -0.177 4.303 4.480 0.000 0.000 0.261 353 M C 2.269 178.645 176.300 0.125 0.000 1.067 353 M CA 1.401 56.603 55.300 -0.162 0.000 1.116 353 M CB -0.139 32.256 32.600 -0.343 0.000 1.348 353 M HN -0.107 nan 8.290 nan 0.000 0.407 354 K N 0.424 120.858 120.400 0.058 0.000 2.057 354 K HA -0.039 4.281 4.320 0.000 0.000 0.206 354 K C 1.922 178.595 176.600 0.121 0.000 1.050 354 K CA 1.535 57.872 56.287 0.083 0.000 0.935 354 K CB -0.312 32.201 32.500 0.021 0.000 0.715 354 K HN 0.298 nan 8.250 nan 0.000 0.439 355 A N 1.017 123.895 122.820 0.097 0.000 1.902 355 A HA -0.234 4.086 4.320 0.000 0.000 0.217 355 A C 2.068 179.742 177.584 0.149 0.000 1.181 355 A CA 2.019 54.115 52.037 0.098 0.000 0.623 355 A CB -0.700 18.339 19.000 0.065 0.000 0.818 355 A HN 0.457 nan 8.150 nan 0.000 0.443 356 D N -0.398 120.138 120.400 0.227 0.000 2.097 356 D HA -0.112 4.528 4.640 0.000 0.000 0.195 356 D C 2.021 178.572 176.300 0.419 0.000 0.989 356 D CA 1.650 55.850 54.000 0.333 0.000 0.827 356 D CB 0.068 41.166 40.800 0.495 0.000 0.966 356 D HN 0.349 nan 8.370 nan 0.000 0.456 357 S N 0.261 116.232 115.700 0.452 0.000 2.383 357 S HA -0.177 4.293 4.470 0.000 0.000 0.229 357 S C 1.916 176.761 174.600 0.408 0.000 1.030 357 S CA 1.011 59.545 58.200 0.557 0.000 1.002 357 S CB -0.237 63.263 63.200 0.499 0.000 0.829 357 S HN 0.373 nan 8.310 nan 0.000 0.467 358 M N 1.460 121.208 119.600 0.246 0.000 2.117 358 M HA -0.129 4.351 4.480 0.000 0.000 0.262 358 M C 2.139 178.481 176.300 0.069 0.000 1.065 358 M CA 1.644 57.033 55.300 0.149 0.000 1.114 358 M CB -0.380 32.277 32.600 0.094 0.000 1.361 358 M HN 0.340 nan 8.290 nan 0.000 0.408 359 A N -0.244 122.594 122.820 0.029 0.000 1.908 359 A HA -0.223 4.097 4.320 0.000 0.000 0.218 359 A C 1.670 179.084 177.584 -0.285 0.000 1.181 359 A CA 1.826 53.786 52.037 -0.128 0.000 0.627 359 A CB -1.511 17.386 19.000 -0.172 0.000 0.818 359 A HN 0.820 nan 8.150 nan 0.000 0.445 360 W N -0.583 120.509 121.300 -0.347 0.000 2.402 360 W HA -0.078 4.582 4.660 0.000 0.000 0.286 360 W C 2.454 178.626 176.519 -0.578 0.000 1.221 360 W CA 1.481 58.385 57.345 -0.736 0.000 1.257 360 W CB -0.118 28.235 29.460 -1.844 0.000 1.120 360 W HN 0.334 nan 8.180 nan 0.000 0.551 361 R N 1.138 121.570 120.500 -0.114 0.000 2.073 361 R HA -0.102 4.238 4.340 0.000 0.000 0.229 361 R C 1.687 177.995 176.300 0.014 0.000 1.120 361 R CA 1.946 58.100 56.100 0.090 0.000 0.967 361 R CB -0.853 29.597 30.300 0.250 0.000 0.862 361 R HN 0.163 nan 8.270 nan 0.000 0.436 362 E N 0.064 120.249 120.200 -0.025 0.000 2.070 362 E HA -0.267 4.083 4.350 0.000 0.000 0.197 362 E C 1.765 178.322 176.600 -0.072 0.000 1.004 362 E CA 2.002 58.373 56.400 -0.047 0.000 0.805 362 E CB -0.105 29.556 29.700 -0.065 0.000 0.744 362 E HN 0.141 nan 8.360 nan 0.000 0.451 363 K N 1.100 121.439 120.400 -0.103 0.000 2.025 363 K HA -0.182 4.138 4.320 0.000 0.000 0.207 363 K C 1.974 178.509 176.600 -0.108 0.000 1.049 363 K CA 1.595 57.832 56.287 -0.083 0.000 0.933 363 K CB -0.095 32.353 32.500 -0.087 0.000 0.714 363 K HN 0.063 nan 8.250 nan 0.000 0.438 364 E N 0.357 120.456 120.200 -0.168 0.000 2.097 364 E HA -0.221 4.129 4.350 0.000 0.000 0.196 364 E C 1.715 178.201 176.600 -0.190 0.000 1.000 364 E CA 1.544 57.722 56.400 -0.371 0.000 0.804 364 E CB -0.143 29.439 29.700 -0.196 0.000 0.740 364 E HN 0.381 nan 8.360 nan 0.000 0.454 365 L N 0.288 121.458 121.223 -0.090 0.000 2.549 365 L HA -0.089 4.251 4.340 0.000 0.000 0.229 365 L C 2.354 179.187 176.870 -0.062 0.000 1.158 365 L CA 0.714 55.521 54.840 -0.054 0.000 0.842 365 L CB -0.124 41.921 42.059 -0.024 0.000 0.952 365 L HN 0.120 nan 8.230 nan 0.000 0.452 366 T N -0.318 114.187 114.554 -0.082 0.000 2.985 366 T HA 0.059 4.409 4.350 0.000 0.000 0.266 366 T C 0.720 175.374 174.700 -0.077 0.000 1.076 366 T CA 0.092 62.148 62.100 -0.072 0.000 1.135 366 T CB 0.013 68.838 68.868 -0.072 0.000 0.890 366 T HN -0.121 nan 8.240 nan 0.000 0.480 367 L N 2.024 123.185 121.223 -0.104 0.000 2.462 367 L HA 0.115 4.455 4.340 0.000 0.000 0.272 367 L C 1.123 177.948 176.870 -0.074 0.000 1.166 367 L CA 0.464 55.241 54.840 -0.106 0.000 0.880 367 L CB 0.617 42.583 42.059 -0.154 0.000 1.142 367 L HN -0.001 nan 8.230 nan 0.000 0.473 368 V N 0.370 120.239 119.914 -0.074 0.000 2.911 368 V HA 0.131 4.251 4.120 0.000 0.000 0.237 368 V C 0.889 176.946 176.094 -0.061 0.000 1.156 368 V CA 0.836 63.102 62.300 -0.057 0.000 1.180 368 V CB 0.349 32.141 31.823 -0.053 0.000 0.932 368 V HN 0.856 nan 8.190 nan 0.000 0.483 369 T N -1.626 112.870 114.554 -0.097 0.000 2.929 369 T HA 0.683 5.033 4.350 0.000 0.000 0.284 369 T C 1.253 175.838 174.700 -0.193 0.000 1.014 369 T CA 0.155 62.186 62.100 -0.116 0.000 1.051 369 T CB 1.969 70.761 68.868 -0.126 0.000 1.028 369 T HN 0.278 nan 8.240 nan 0.000 0.485 370 A N 0.810 123.528 122.820 -0.170 0.000 1.903 370 A HA -0.197 4.123 4.320 0.000 0.000 0.219 370 A C 2.238 179.334 177.584 -0.814 0.000 1.191 370 A CA 2.293 54.139 52.037 -0.317 0.000 0.638 370 A CB -1.260 17.701 19.000 -0.066 0.000 0.823 370 A HN 1.050 nan 8.150 nan 0.000 0.451 371 E N -0.427 119.373 120.200 -0.667 0.000 2.051 371 E HA -0.241 4.109 4.350 0.000 0.000 0.192 371 E C 1.946 178.017 176.600 -0.882 0.000 0.991 371 E CA 1.435 57.239 56.400 -0.994 0.000 0.799 371 E CB -0.170 29.308 29.700 -0.372 0.000 0.748 371 E HN 0.759 nan 8.360 nan 0.000 0.449 372 E N -0.206 119.707 120.200 -0.478 0.000 2.153 372 E HA -0.205 4.145 4.350 0.000 0.000 0.194 372 E C 2.081 178.505 176.600 -0.293 0.000 0.988 372 E CA 1.203 57.426 56.400 -0.295 0.000 0.811 372 E CB -0.015 29.577 29.700 -0.179 0.000 0.746 372 E HN 0.373 nan 8.360 nan 0.000 0.466 373 M N -0.190 119.141 119.600 -0.449 0.000 2.081 373 M HA -0.139 4.341 4.480 0.000 0.000 0.261 373 M C 2.321 178.407 176.300 -0.356 0.000 1.075 373 M CA 1.456 56.554 55.300 -0.336 0.000 1.133 373 M CB -0.360 32.070 32.600 -0.283 0.000 1.330 373 M HN 0.251 nan 8.290 nan 0.000 0.414 374 Y N -0.952 118.907 120.300 -0.736 0.000 2.352 374 Y HA -0.010 4.540 4.550 0.000 0.000 0.292 374 Y C 2.115 178.012 175.900 -0.006 0.000 1.136 374 Y CA 1.170 58.967 58.100 -0.506 0.000 1.227 374 Y CB -2.125 35.788 38.460 -0.913 0.000 0.991 374 Y HN 0.075 nan 8.280 nan 0.000 0.545 375 T N 0.488 115.024 114.554 -0.030 0.000 2.777 375 T HA -0.230 4.120 4.350 0.000 0.000 0.266 375 T C 1.489 176.286 174.700 0.162 0.000 1.040 375 T CA 1.727 63.901 62.100 0.124 0.000 1.141 375 T CB -0.734 68.129 68.868 -0.009 0.000 0.868 375 T HN 0.605 nan 8.240 nan 0.000 0.444 376 Y N 1.762 122.075 120.300 0.022 0.000 2.081 376 Y HA -0.273 4.277 4.550 0.000 0.000 0.280 376 Y C 2.770 178.805 175.900 0.226 0.000 1.163 376 Y CA 2.057 60.221 58.100 0.107 0.000 1.135 376 Y CB -0.342 38.166 38.460 0.081 0.000 0.970 376 Y HN 0.164 nan 8.280 nan 0.000 0.498 377 Q N -0.258 119.795 119.800 0.423 0.000 2.124 377 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 377 Q C 2.417 178.470 176.000 0.089 0.000 0.977 377 Q CA 1.608 57.637 55.803 0.375 0.000 0.850 377 Q CB -0.621 28.446 28.738 0.548 0.000 0.901 377 Q HN 0.650 nan 8.270 nan 0.000 0.429 378 G N 0.666 109.521 108.800 0.091 0.000 2.446 378 G HA2 -0.290 3.670 3.960 0.000 0.000 0.217 378 G HA3 -0.290 3.670 3.960 0.000 0.000 0.217 378 G C 1.004 175.847 174.900 -0.095 0.000 1.168 378 G CA 1.114 46.156 45.100 -0.098 0.000 0.771 378 G HN 0.381 nan 8.290 nan 0.000 0.551 379 D N -0.639 119.758 120.400 -0.005 0.000 2.144 379 D HA -0.115 4.525 4.640 0.000 0.000 0.199 379 D C 1.960 178.299 176.300 0.064 0.000 0.984 379 D CA 0.845 54.850 54.000 0.008 0.000 0.834 379 D CB -0.305 40.496 40.800 0.001 0.000 0.955 379 D HN 0.376 nan 8.370 nan 0.000 0.465 380 Y N 1.689 121.917 120.300 -0.120 0.000 2.097 380 Y HA -0.170 4.380 4.550 0.000 0.000 0.282 380 Y C 2.177 177.931 175.900 -0.243 0.000 1.152 380 Y CA 1.168 59.096 58.100 -0.287 0.000 1.136 380 Y CB -0.637 37.632 38.460 -0.319 0.000 0.975 380 Y HN -0.102 nan 8.280 nan 0.000 0.498 381 I N 0.087 120.400 120.570 -0.428 0.000 2.286 381 I HA -0.306 3.864 4.170 0.000 0.000 0.248 381 I C 2.476 178.365 176.117 -0.379 0.000 1.115 381 I CA 1.654 62.639 61.300 -0.525 0.000 1.392 381 I CB -0.451 37.266 38.000 -0.471 0.000 1.065 381 I HN 0.266 nan 8.210 nan 0.000 0.418 382 Q N 1.461 121.093 119.800 -0.281 0.000 2.030 382 Q HA -0.279 4.061 4.340 0.000 0.000 0.204 382 Q C 1.980 177.882 176.000 -0.164 0.000 0.986 382 Q CA 2.153 57.831 55.803 -0.208 0.000 0.843 382 Q CB -0.469 28.183 28.738 -0.144 0.000 0.904 382 Q HN 0.423 nan 8.270 nan 0.000 0.420 383 N N -0.591 118.024 118.700 -0.141 0.000 2.104 383 N HA -0.178 4.562 4.740 0.000 0.000 0.190 383 N C 1.759 177.159 175.510 -0.183 0.000 1.024 383 N CA 1.562 54.551 53.050 -0.102 0.000 0.853 383 N CB -0.111 38.372 38.487 -0.006 0.000 1.008 383 N HN 0.339 nan 8.380 nan 0.000 0.424 384 L N 1.285 122.315 121.223 -0.321 0.000 2.005 384 L HA -0.149 4.191 4.340 0.000 0.000 0.207 384 L C 2.600 179.381 176.870 -0.149 0.000 1.072 384 L CA 1.193 55.842 54.840 -0.318 0.000 0.744 384 L CB -0.598 41.186 42.059 -0.458 0.000 0.895 384 L HN 0.258 nan 8.230 nan 0.000 0.433 385 I N -2.902 117.582 120.570 -0.144 0.000 2.493 385 I HA -0.188 3.982 4.170 0.000 0.000 0.254 385 I C 1.555 177.676 176.117 0.007 0.000 1.160 385 I CA 1.314 62.593 61.300 -0.035 0.000 1.445 385 I CB -0.561 37.457 38.000 0.030 0.000 1.086 385 I HN 0.149 nan 8.210 nan 0.000 0.433 386 D N 1.419 121.803 120.400 -0.027 0.000 2.263 386 D HA -0.077 4.563 4.640 0.000 0.000 0.208 386 D C 2.046 178.366 176.300 0.033 0.000 0.971 386 D CA 1.297 55.297 54.000 -0.000 0.000 0.867 386 D CB -0.105 40.686 40.800 -0.015 0.000 0.929 386 D HN 0.486 nan 8.370 nan 0.000 0.492 387 M N -0.578 119.049 119.600 0.046 0.000 2.561 387 M HA 0.048 4.529 4.480 0.000 0.000 0.238 387 M C 0.087 176.466 176.300 0.131 0.000 1.131 387 M CA 0.557 55.914 55.300 0.095 0.000 1.046 387 M CB 0.633 33.308 32.600 0.124 0.000 1.532 387 M HN -0.269 nan 8.290 nan 0.000 0.497 388 T N -0.946 113.686 114.554 0.130 0.000 2.923 388 T HA 0.100 4.450 4.350 0.000 0.000 0.311 388 T C 0.052 174.864 174.700 0.187 0.000 1.183 388 T CA -0.681 61.530 62.100 0.186 0.000 1.020 388 T CB 2.168 71.191 68.868 0.258 0.000 1.165 388 T HN 0.054 nan 8.240 nan 0.000 0.482 389 D N 0.624 121.158 120.400 0.224 0.000 3.248 389 D HA -0.221 4.419 4.640 0.000 0.000 0.190 389 D C 0.299 176.719 176.300 0.200 0.000 1.167 389 D CA 1.706 55.856 54.000 0.250 0.000 0.914 389 D CB -0.220 40.819 40.800 0.400 0.000 0.880 389 D HN 0.511 nan 8.370 nan 0.000 0.498 390 Y N 0.269 120.552 120.300 -0.027 0.000 2.610 390 Y HA 0.219 4.769 4.550 0.000 0.000 0.332 390 Y C -1.989 173.808 175.900 -0.171 0.000 1.201 390 Y CA -2.019 55.837 58.100 -0.407 0.000 1.465 390 Y CB 0.524 38.521 38.460 -0.771 0.000 1.283 390 Y HN -0.060 nan 8.280 nan 0.000 0.563 391 P HA 0.048 nan 4.420 nan 0.000 0.267 391 P C -1.050 176.234 177.300 -0.026 0.000 1.209 391 P CA -0.065 62.881 63.100 -0.256 0.000 0.763 391 P CB 0.489 31.985 31.700 -0.339 0.000 0.816 392 S N 3.493 119.220 115.700 0.045 0.000 2.562 392 S HA 0.554 5.024 4.470 0.000 0.000 0.281 392 S C -0.120 174.584 174.600 0.173 0.000 1.333 392 S CA -0.284 57.965 58.200 0.082 0.000 1.052 392 S CB -0.344 62.857 63.200 0.003 0.000 0.884 392 S HN 0.426 nan 8.310 nan 0.000 0.506 393 F N -1.415 118.541 119.950 0.009 0.000 2.664 393 F HA 0.606 5.133 4.527 0.000 0.000 0.317 393 F C -0.779 175.042 175.800 0.036 0.000 1.108 393 F CA -1.616 56.395 58.000 0.018 0.000 0.957 393 F CB 0.608 39.626 39.000 0.029 0.000 1.365 393 F HN 0.416 nan 8.300 nan 0.000 0.475 394 D N 1.843 122.312 120.400 0.114 0.000 2.416 394 D HA 0.242 4.882 4.640 0.000 0.000 0.240 394 D C 1.084 177.373 176.300 -0.019 0.000 1.250 394 D CA 0.397 54.405 54.000 0.014 0.000 0.967 394 D CB 0.276 41.125 40.800 0.082 0.000 1.059 394 D HN 0.637 nan 8.370 nan 0.000 0.512 395 I N 4.473 124.918 120.570 -0.208 0.000 2.163 395 I HA -0.141 4.029 4.170 0.000 0.000 0.240 395 I C -0.700 175.465 176.117 0.081 0.000 1.081 395 I CA 0.486 61.725 61.300 -0.102 0.000 1.353 395 I CB -0.818 37.034 38.000 -0.247 0.000 1.054 395 I HN 0.312 nan 8.210 nan 0.000 0.407 396 P HA -0.240 nan 4.420 nan 0.000 0.216 396 P C 1.380 178.737 177.300 0.094 0.000 1.154 396 P CA 2.036 65.183 63.100 0.079 0.000 0.865 396 P CB -0.067 31.658 31.700 0.042 0.000 0.789 397 A N -1.311 121.556 122.820 0.077 0.000 2.015 397 A HA -0.139 4.181 4.320 0.000 0.000 0.219 397 A C 2.121 179.742 177.584 0.062 0.000 1.163 397 A CA 2.103 54.183 52.037 0.072 0.000 0.646 397 A CB -1.708 17.333 19.000 0.069 0.000 0.806 397 A HN 0.187 nan 8.150 nan 0.000 0.448 398 T N 0.849 115.467 114.554 0.107 0.000 2.737 398 T HA -0.130 4.220 4.350 0.000 0.000 0.265 398 T C 1.800 176.505 174.700 0.008 0.000 1.038 398 T CA 1.290 63.413 62.100 0.039 0.000 1.144 398 T CB -0.430 68.575 68.868 0.227 0.000 0.866 398 T HN 0.490 nan 8.240 nan 0.000 0.434 399 N N 1.476 120.309 118.700 0.222 0.000 2.060 399 N HA -0.117 4.623 4.740 0.000 0.000 0.195 399 N C 1.814 177.426 175.510 0.171 0.000 1.028 399 N CA 1.092 54.328 53.050 0.310 0.000 0.861 399 N CB -0.229 38.476 38.487 0.364 0.000 1.029 399 N HN 0.268 nan 8.380 nan 0.000 0.428 400 K N 0.372 120.835 120.400 0.104 0.000 2.147 400 K HA 0.018 4.338 4.320 0.000 0.000 0.205 400 K C 1.962 178.551 176.600 -0.018 0.000 1.049 400 K CA 0.938 57.261 56.287 0.059 0.000 0.936 400 K CB -0.776 31.758 32.500 0.058 0.000 0.722 400 K HN 0.306 nan 8.250 nan 0.000 0.446 401 T N 1.120 115.610 114.554 -0.107 0.000 2.788 401 T HA -0.081 4.269 4.350 0.000 0.000 0.268 401 T C 1.735 176.217 174.700 -0.364 0.000 1.044 401 T CA 1.003 62.951 62.100 -0.254 0.000 1.139 401 T CB -0.288 68.345 68.868 -0.392 0.000 0.867 401 T HN 0.020 nan 8.240 nan 0.000 0.454 402 F N 1.109 120.847 119.950 -0.353 0.000 2.126 402 F HA 0.012 4.539 4.527 0.000 0.000 0.299 402 F C 2.166 177.872 175.800 -0.156 0.000 1.096 402 F CA 0.402 58.172 58.000 -0.384 0.000 1.255 402 F CB -0.854 37.476 39.000 -1.117 0.000 0.997 402 F HN 0.071 nan 8.300 nan 0.000 0.479 403 L N -0.029 121.197 121.223 0.005 0.000 2.046 403 L HA -0.229 4.111 4.340 0.000 0.000 0.208 403 L C 2.282 178.983 176.870 -0.281 0.000 1.077 403 L CA 1.681 56.493 54.840 -0.047 0.000 0.747 403 L CB -0.448 41.605 42.059 -0.011 0.000 0.896 403 L HN 0.145 nan 8.230 nan 0.000 0.432 404 E N -0.773 119.332 120.200 -0.159 0.000 2.058 404 E HA -0.308 4.042 4.350 0.000 0.000 0.194 404 E C 1.732 178.196 176.600 -0.225 0.000 0.997 404 E CA 1.782 58.067 56.400 -0.191 0.000 0.801 404 E CB -0.460 29.272 29.700 0.053 0.000 0.746 404 E HN 0.724 nan 8.360 nan 0.000 0.450 405 W N 2.363 123.548 121.300 -0.191 0.000 2.318 405 W HA -0.212 4.448 4.660 0.000 0.000 0.313 405 W C 1.881 178.402 176.519 0.003 0.000 1.221 405 W CA 1.382 58.717 57.345 -0.016 0.000 1.266 405 W CB -0.072 29.342 29.460 -0.077 0.000 1.150 405 W HN -0.185 nan 8.180 nan 0.000 0.496 406 K N -0.421 119.826 120.400 -0.255 0.000 2.097 406 K HA -0.202 4.118 4.320 0.000 0.000 0.206 406 K C 1.896 178.396 176.600 -0.166 0.000 1.049 406 K CA 2.023 58.073 56.287 -0.395 0.000 0.933 406 K CB -0.956 31.444 32.500 -0.166 0.000 0.717 406 K HN 0.507 nan 8.250 nan 0.000 0.442 407 H N -1.000 117.961 119.070 -0.182 0.000 2.357 407 H HA -0.076 4.480 4.556 -0.000 0.000 0.301 407 H C 1.972 177.233 175.328 -0.112 0.000 1.082 407 H CA 1.148 57.104 56.048 -0.152 0.000 1.342 407 H CB -0.041 29.628 29.762 -0.156 0.000 1.389 407 H HN 0.450 nan 8.280 nan 0.000 0.511 408 H N 0.335 119.413 119.070 0.014 0.000 2.456 408 H HA -0.068 4.489 4.556 0.000 0.000 0.296 408 H C 2.038 177.307 175.328 -0.098 0.000 1.079 408 H CA 0.658 56.642 56.048 -0.108 0.000 1.322 408 H CB 0.281 29.911 29.762 -0.219 0.000 1.388 408 H HN 0.257 nan 8.280 nan 0.000 0.538 409 K N 0.812 121.137 120.400 -0.125 0.000 2.062 409 K HA -0.085 4.236 4.320 0.000 0.000 0.205 409 K C 2.097 178.600 176.600 -0.162 0.000 1.051 409 K CA 0.799 56.874 56.287 -0.352 0.000 0.941 409 K CB 0.081 32.157 32.500 -0.706 0.000 0.719 409 K HN 0.094 nan 8.250 nan 0.000 0.440 410 K N 1.291 121.692 120.400 0.002 0.000 2.063 410 K HA -0.182 4.138 4.320 0.000 0.000 0.208 410 K C 1.915 178.502 176.600 -0.022 0.000 1.048 410 K CA 1.602 57.911 56.287 0.038 0.000 0.928 410 K CB 0.084 32.579 32.500 -0.008 0.000 0.713 410 K HN 0.157 nan 8.250 nan 0.000 0.442 411 E N -0.056 120.137 120.200 -0.012 0.000 2.038 411 E HA -0.143 4.207 4.350 0.000 0.000 0.195 411 E C 0.293 176.877 176.600 -0.028 0.000 1.000 411 E CA 0.859 57.256 56.400 -0.005 0.000 0.803 411 E CB 0.082 29.815 29.700 0.055 0.000 0.750 411 E HN 0.085 nan 8.360 nan 0.000 0.448 412 N N -0.788 117.894 118.700 -0.031 0.000 2.697 412 N HA 0.009 4.749 4.740 0.000 0.000 0.271 412 N C -0.498 174.952 175.510 -0.099 0.000 1.149 412 N CA -0.187 52.821 53.050 -0.070 0.000 0.939 412 N CB 1.034 39.514 38.487 -0.012 0.000 1.534 412 N HN -0.035 nan 8.380 nan 0.000 0.556 413 I N 3.023 123.435 120.570 -0.262 0.000 2.756 413 I HA 0.032 4.202 4.170 0.000 0.000 0.262 413 I C 1.362 177.417 176.117 -0.104 0.000 1.225 413 I CA 1.222 62.301 61.300 -0.369 0.000 1.472 413 I CB 0.176 37.678 38.000 -0.830 0.000 1.094 413 I HN 0.604 nan 8.210 nan 0.000 0.454 414 M N -0.880 118.665 119.600 -0.092 0.000 2.509 414 M HA 0.154 4.634 4.480 0.000 0.000 0.250 414 M C 1.591 177.823 176.300 -0.114 0.000 1.132 414 M CA 0.944 56.209 55.300 -0.058 0.000 1.080 414 M CB -1.099 31.560 32.600 0.098 0.000 1.408 414 M HN 0.405 nan 8.290 nan 0.000 0.484 415 T N -2.916 111.603 114.554 -0.058 0.000 3.084 415 T HA 0.113 4.463 4.350 0.000 0.000 0.270 415 T C 1.233 175.920 174.700 -0.021 0.000 1.008 415 T CA -0.480 61.592 62.100 -0.047 0.000 0.900 415 T CB -0.878 68.009 68.868 0.031 0.000 1.084 415 T HN 0.255 nan 8.240 nan 0.000 0.538 416 F N 2.088 121.957 119.950 -0.135 0.000 2.216 416 F HA 0.257 4.784 4.527 0.000 0.000 0.300 416 F C 1.996 177.681 175.800 -0.193 0.000 1.085 416 F CA 0.312 58.274 58.000 -0.063 0.000 1.326 416 F CB -0.442 38.487 39.000 -0.118 0.000 1.027 416 F HN -0.012 nan 8.300 nan 0.000 0.497 417 R N 0.540 120.313 120.500 -1.211 0.000 2.323 417 R HA -0.037 4.303 4.340 0.000 0.000 0.198 417 R C 0.405 176.520 176.300 -0.308 0.000 0.988 417 R CA 0.689 56.034 56.100 -1.258 0.000 1.041 417 R CB -0.415 29.149 30.300 -1.227 0.000 0.926 417 R HN 0.374 nan 8.270 nan 0.000 0.476 418 D N -0.402 119.915 120.400 -0.140 0.000 2.342 418 D HA 0.044 4.684 4.640 0.000 0.000 0.221 418 D C 0.241 176.433 176.300 -0.180 0.000 1.101 418 D CA 0.404 54.366 54.000 -0.063 0.000 0.837 418 D CB 0.247 40.982 40.800 -0.109 0.000 0.938 418 D HN 0.280 nan 8.370 nan 0.000 0.508 419 H N -0.266 118.786 119.070 -0.030 0.000 2.559 419 H HA 0.530 5.086 4.556 0.000 0.000 0.343 419 H C 0.031 175.265 175.328 -0.157 0.000 1.209 419 H CA -0.352 55.600 56.048 -0.161 0.000 1.287 419 H CB 1.722 31.256 29.762 -0.380 0.000 1.650 419 H HN -0.174 nan 8.280 nan 0.000 0.567 420 S N 0.172 115.673 115.700 -0.331 0.000 2.570 420 S HA 0.559 5.029 4.470 0.000 0.000 0.286 420 S C -1.455 172.752 174.600 -0.656 0.000 1.099 420 S CA -0.790 57.199 58.200 -0.352 0.000 0.913 420 S CB 1.554 64.674 63.200 -0.133 0.000 1.085 420 S HN 0.453 nan 8.310 nan 0.000 0.480 421 Y N -0.146 120.173 120.300 0.032 0.000 2.609 421 Y HA 0.669 5.219 4.550 0.000 0.000 0.342 421 Y C -0.083 175.798 175.900 -0.032 0.000 1.058 421 Y CA -1.343 56.761 58.100 0.007 0.000 1.055 421 Y CB 1.091 39.526 38.460 -0.042 0.000 1.292 421 Y HN 0.595 nan 8.280 nan 0.000 0.476 422 R N 1.032 121.620 120.500 0.147 0.000 2.265 422 R HA 0.424 4.764 4.340 0.000 0.000 0.314 422 R C -0.203 176.123 176.300 0.044 0.000 1.053 422 R CA -0.154 55.988 56.100 0.071 0.000 0.931 422 R CB 0.991 31.332 30.300 0.069 0.000 1.024 422 R HN 0.667 nan 8.270 nan 0.000 0.457 423 S N 3.807 119.524 115.700 0.028 0.000 2.549 423 S HA 0.072 4.542 4.470 0.000 0.000 0.283 423 S C 0.803 175.425 174.600 0.036 0.000 1.320 423 S CA -0.436 57.778 58.200 0.024 0.000 1.058 423 S CB 0.331 63.556 63.200 0.042 0.000 0.882 423 S HN 0.686 nan 8.310 nan 0.000 0.498 424 L N 4.512 125.758 121.223 0.038 0.000 2.567 424 L HA 0.131 4.471 4.340 0.000 0.000 0.225 424 L C 1.874 178.791 176.870 0.077 0.000 1.119 424 L CA -0.010 54.877 54.840 0.078 0.000 0.871 424 L CB -0.194 41.946 42.059 0.135 0.000 1.036 424 L HN 0.609 nan 8.230 nan 0.000 0.459 425 M N -1.022 118.599 119.600 0.034 0.000 2.412 425 M HA 0.079 4.559 4.480 0.000 0.000 0.263 425 M C 2.252 178.568 176.300 0.027 0.000 1.122 425 M CA 1.653 56.962 55.300 0.016 0.000 1.179 425 M CB -1.303 31.283 32.600 -0.023 0.000 1.335 425 M HN 0.311 nan 8.290 nan 0.000 0.465 426 T N -3.455 111.118 114.554 0.033 0.000 2.990 426 T HA 0.412 4.762 4.350 0.000 0.000 0.249 426 T C 1.492 176.212 174.700 0.033 0.000 1.039 426 T CA 0.885 63.004 62.100 0.032 0.000 1.036 426 T CB 0.266 69.156 68.868 0.038 0.000 0.994 426 T HN 0.536 nan 8.240 nan 0.000 0.489 427 G N 1.968 110.791 108.800 0.037 0.000 2.179 427 G HA2 -0.232 3.728 3.960 0.000 0.000 0.260 427 G HA3 -0.232 3.728 3.960 0.000 0.000 0.260 427 G C 0.214 175.133 174.900 0.032 0.000 0.977 427 G CA 0.303 45.424 45.100 0.036 0.000 0.641 427 G HN 1.178 nan 8.290 nan 0.000 0.533 428 T N -1.371 113.201 114.554 0.030 0.000 2.744 428 T HA 0.654 5.004 4.350 0.000 0.000 0.291 428 T C 0.384 175.095 174.700 0.019 0.000 0.957 428 T CA -0.330 61.784 62.100 0.024 0.000 1.002 428 T CB 1.916 70.798 68.868 0.023 0.000 0.919 428 T HN 0.594 nan 8.240 nan 0.000 0.468 429 M N 3.861 123.471 119.600 0.016 0.000 2.269 429 M HA 0.438 4.918 4.480 0.000 0.000 0.350 429 M C 0.329 176.625 176.300 -0.007 0.000 1.429 429 M CA -0.499 54.807 55.300 0.010 0.000 1.063 429 M CB -0.553 32.053 32.600 0.009 0.000 1.841 429 M HN 0.891 nan 8.290 nan 0.000 0.455 430 A N 8.258 131.067 122.820 -0.018 0.000 2.425 430 A HA 0.598 4.918 4.320 0.000 0.000 0.249 430 A C -2.320 175.240 177.584 -0.040 0.000 1.084 430 A CA -1.107 50.906 52.037 -0.041 0.000 0.781 430 A CB -0.842 18.120 19.000 -0.063 0.000 1.019 430 A HN 0.738 nan 8.150 nan 0.000 0.490 431 P HA 0.202 nan 4.420 nan 0.000 0.276 431 P C -0.520 176.761 177.300 -0.032 0.000 1.252 431 P CA -0.553 62.526 63.100 -0.036 0.000 0.802 431 P CB 0.640 32.318 31.700 -0.037 0.000 1.035 432 K N 0.680 121.061 120.400 -0.032 0.000 2.355 432 K HA 0.022 4.342 4.320 0.000 0.000 0.270 432 K C 0.420 177.020 176.600 -0.001 0.000 1.003 432 K CA -0.134 56.142 56.287 -0.019 0.000 0.957 432 K CB 0.002 32.479 32.500 -0.039 0.000 0.939 432 K HN 0.524 nan 8.250 nan 0.000 0.482 433 H N 1.144 120.155 119.070 -0.099 0.000 2.607 433 H HA 0.031 4.587 4.556 0.000 0.000 0.367 433 H C 0.794 176.024 175.328 -0.163 0.000 1.181 433 H CA 0.382 56.302 56.048 -0.213 0.000 1.402 433 H CB 0.836 30.482 29.762 -0.193 0.000 1.474 433 H HN 0.745 nan 8.280 nan 0.000 0.596 434 H N -0.514 118.080 119.070 -0.793 0.000 2.524 434 H HA 0.186 4.742 4.556 0.000 0.000 0.282 434 H C -0.322 174.804 175.328 -0.336 0.000 1.016 434 H CA 0.600 56.358 56.048 -0.483 0.000 1.270 434 H CB -0.010 29.488 29.762 -0.440 0.000 1.394 434 H HN 0.309 nan 8.280 nan 0.000 0.568 435 T N 3.067 117.464 114.554 -0.263 0.000 2.928 435 T HA 0.307 4.657 4.350 0.000 0.000 0.296 435 T C -2.886 171.901 174.700 0.144 0.000 1.000 435 T CA -1.537 60.595 62.100 0.054 0.000 0.989 435 T CB 2.517 71.499 68.868 0.190 0.000 1.005 435 T HN 0.051 nan 8.240 nan 0.000 0.442 436 P HA -0.002 nan 4.420 nan 0.000 0.267 436 P C 0.281 177.684 177.300 0.172 0.000 1.200 436 P CA -0.348 62.832 63.100 0.133 0.000 0.772 436 P CB 1.003 32.742 31.700 0.065 0.000 0.855 437 W N 4.081 125.369 121.300 -0.019 0.000 2.318 437 W HA -0.243 4.417 4.660 -0.000 0.000 0.313 437 W C 1.975 178.370 176.519 -0.206 0.000 1.221 437 W CA 1.257 58.477 57.345 -0.208 0.000 1.266 437 W CB -0.761 28.449 29.460 -0.416 0.000 1.150 437 W HN 0.303 nan 8.180 nan 0.000 0.496 438 I N 0.995 121.555 120.570 -0.017 0.000 2.335 438 I HA -0.303 3.867 4.170 0.000 0.000 0.251 438 I C 1.519 177.408 176.117 -0.380 0.000 1.129 438 I CA 2.209 63.368 61.300 -0.235 0.000 1.402 438 I CB -0.452 37.576 38.000 0.047 0.000 1.069 438 I HN -0.021 nan 8.210 nan 0.000 0.424 439 D N 0.505 120.769 120.400 -0.227 0.000 2.367 439 D HA 0.233 4.873 4.640 0.000 0.000 0.207 439 D C 1.003 177.212 176.300 -0.152 0.000 1.034 439 D CA 0.551 54.441 54.000 -0.183 0.000 0.861 439 D CB 0.146 40.898 40.800 -0.079 0.000 0.943 439 D HN 0.352 nan 8.370 nan 0.000 0.515 440 A N 1.422 124.167 122.820 -0.126 0.000 2.906 440 A HA 0.132 4.452 4.320 0.000 0.000 0.289 440 A C 1.087 178.670 177.584 -0.002 0.000 1.675 440 A CA -0.162 51.922 52.037 0.078 0.000 1.372 440 A CB -0.413 18.838 19.000 0.418 0.000 1.091 440 A HN -0.011 nan 8.150 nan 0.000 0.579 441 L N 0.434 121.619 121.223 -0.064 0.000 2.240 441 L HA 0.047 4.387 4.340 0.000 0.000 0.211 441 L C 0.909 177.878 176.870 0.165 0.000 1.106 441 L CA 1.102 55.883 54.840 -0.098 0.000 0.793 441 L CB -0.500 41.451 42.059 -0.180 0.000 0.927 441 L HN 0.578 nan 8.230 nan 0.000 0.446 442 D N 0.065 120.592 120.400 0.213 0.000 2.295 442 D HA 0.034 4.674 4.640 0.000 0.000 0.248 442 D C 0.333 176.846 176.300 0.354 0.000 1.154 442 D CA -0.129 54.032 54.000 0.268 0.000 0.857 442 D CB 1.207 42.129 40.800 0.203 0.000 1.117 442 D HN 0.200 nan 8.370 nan 0.000 0.468 443 D N 0.953 121.580 120.400 0.379 0.000 2.340 443 D HA -0.043 4.597 4.640 0.000 0.000 0.217 443 D C 0.218 176.635 176.300 0.194 0.000 1.081 443 D CA -0.323 53.900 54.000 0.371 0.000 0.842 443 D CB -0.289 40.785 40.800 0.457 0.000 0.934 443 D HN 0.165 nan 8.370 nan 0.000 0.511 444 S N 0.188 116.003 115.700 0.191 0.000 2.584 444 S HA 0.136 4.606 4.470 0.000 0.000 0.273 444 S C 1.363 176.062 174.600 0.165 0.000 1.311 444 S CA -0.923 57.372 58.200 0.159 0.000 1.034 444 S CB 1.708 65.002 63.200 0.156 0.000 0.939 444 S HN 0.072 nan 8.310 nan 0.000 0.513 445 L N 1.421 122.743 121.223 0.165 0.000 1.978 445 L HA -0.182 4.158 4.340 0.000 0.000 0.218 445 L C 2.408 179.407 176.870 0.216 0.000 1.075 445 L CA 2.930 57.886 54.840 0.194 0.000 0.767 445 L CB -1.771 40.426 42.059 0.230 0.000 0.890 445 L HN 1.096 nan 8.230 nan 0.000 0.434 446 E N -0.011 120.300 120.200 0.186 0.000 2.119 446 E HA -0.305 4.045 4.350 0.000 0.000 0.221 446 E C 1.965 178.668 176.600 0.172 0.000 1.062 446 E CA 2.854 59.350 56.400 0.161 0.000 0.894 446 E CB -0.555 29.227 29.700 0.137 0.000 0.785 446 E HN 0.603 nan 8.360 nan 0.000 0.472 447 A N -1.398 121.539 122.820 0.195 0.000 2.014 447 A HA -0.102 4.218 4.320 0.000 0.000 0.218 447 A C 2.148 179.937 177.584 0.341 0.000 1.163 447 A CA 1.380 53.548 52.037 0.218 0.000 0.652 447 A CB -0.739 18.392 19.000 0.218 0.000 0.808 447 A HN 0.573 nan 8.150 nan 0.000 0.449 448 Y N -0.187 120.224 120.300 0.186 0.000 2.395 448 Y HA 0.127 4.677 4.550 0.000 0.000 0.293 448 Y C 1.637 177.656 175.900 0.199 0.000 1.123 448 Y CA 1.243 59.446 58.100 0.173 0.000 1.227 448 Y CB 0.081 38.478 38.460 -0.105 0.000 1.012 448 Y HN 0.184 nan 8.280 nan 0.000 0.552 449 L N -0.363 120.999 121.223 0.232 0.000 2.585 449 L HA 0.097 4.437 4.340 0.000 0.000 0.226 449 L C 1.340 178.267 176.870 0.094 0.000 1.113 449 L CA 0.271 55.186 54.840 0.124 0.000 0.876 449 L CB -0.248 41.909 42.059 0.162 0.000 1.072 449 L HN 0.154 nan 8.230 nan 0.000 0.468 450 S N 0.000 115.765 115.700 0.108 0.000 2.498 450 S HA 0.000 4.470 4.470 0.000 0.000 0.327 450 S CA 0.000 58.220 58.200 0.034 0.000 1.107 450 S CB 0.000 63.210 63.200 0.017 0.000 0.593 450 S HN 0.000 nan 8.310 nan 0.000 0.517