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 1htq_1_G DATA FIRST_RESID 1 DATA SEQUENCE TPDDVFKLAK DEKVEYVDVR FCDLPGIMQH FTIPASAFDK SVFDDGLAFD DATA SEQUENCE GSSIRGFQSI HESDMLLLPD PETARIDPFR AAKTLNINFF VHDPFTLEPY DATA SEQUENCE SRDPRNIARK AENYLISTGI ADTAYFGAEA EFYIFDSVSF DSRANGSFYE DATA SEQUENCE VDAISGWWNT GAATEADNRG YKVRHKGGYF PVAPNDQYVD LRDKMLTNLI DATA SEQUENCE NSGFILEKGH HEVGSGGQAE INYQFNSLLH AADDMQLYKY IIKNTAWQNG DATA SEQUENCE KTVTFMPKPL FGDNGSGMHC HQSLWKDGAP LMYDETYAGL SDTARHYIGG DATA SEQUENCE LLHHAPSLLA FTNPTVNSYK RLVPGYEAPI NLVYSQRNRS ACVRIPITGS DATA SEQUENCE PKAKRLEFRS PDSSGNPYLA FSAMLMAGLD GIKNKIEPQA PVDKDLYELP DATA SEQUENCE PEEAASIPQT PTQLSDVIDR LEADHEYLTE GGVFTNDLIE TWISFKRENE DATA SEQUENCE EPVNIRPHPY EFALYYDVXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXG DATA SEQUENCE SPGNIXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE TEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.651 174.700 -0.082 0.000 1.109 1 T CA 0.000 62.081 62.100 -0.031 0.000 1.349 1 T CB 0.000 68.848 68.868 -0.034 0.000 0.612 2 P HA -0.098 nan 4.420 nan 0.000 0.214 2 P C 0.973 177.929 177.300 -0.573 0.000 1.169 2 P CA 1.429 64.228 63.100 -0.501 0.000 0.908 2 P CB 0.031 31.272 31.700 -0.764 0.000 0.791 3 D N -0.749 119.491 120.400 -0.267 0.000 2.172 3 D HA -0.180 4.460 4.640 -0.000 0.000 0.196 3 D C 1.481 177.776 176.300 -0.008 0.000 0.999 3 D CA 1.125 55.115 54.000 -0.017 0.000 0.856 3 D CB -0.679 40.132 40.800 0.017 0.000 0.934 3 D HN 0.298 nan 8.370 nan 0.000 0.453 4 D N 0.104 120.468 120.400 -0.060 0.000 2.144 4 D HA -0.085 4.555 4.640 -0.000 0.000 0.200 4 D C 2.275 178.563 176.300 -0.021 0.000 0.978 4 D CA 0.394 54.379 54.000 -0.025 0.000 0.833 4 D CB 0.084 40.866 40.800 -0.031 0.000 0.961 4 D HN 0.131 nan 8.370 nan 0.000 0.470 5 V N 0.869 120.730 119.914 -0.088 0.000 2.407 5 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 5 V C 2.187 178.302 176.094 0.035 0.000 1.055 5 V CA 1.290 63.566 62.300 -0.039 0.000 1.049 5 V CB -0.694 31.128 31.823 -0.002 0.000 0.662 5 V HN 0.130 nan 8.190 nan 0.000 0.455 6 F N 0.348 120.344 119.950 0.076 0.000 2.186 6 F HA -0.165 4.362 4.527 -0.000 0.000 0.299 6 F C 2.500 178.329 175.800 0.048 0.000 1.090 6 F CA 1.792 59.828 58.000 0.059 0.000 1.307 6 F CB -0.174 38.792 39.000 -0.058 0.000 1.019 6 F HN 0.040 nan 8.300 nan 0.000 0.489 7 K N 0.893 121.410 120.400 0.194 0.000 2.155 7 K HA -0.137 4.183 4.320 -0.000 0.000 0.203 7 K C 2.109 178.763 176.600 0.089 0.000 1.052 7 K CA 0.705 57.059 56.287 0.113 0.000 0.948 7 K CB -0.150 32.390 32.500 0.067 0.000 0.728 7 K HN 0.306 nan 8.250 nan 0.000 0.448 8 L N 0.491 121.764 121.223 0.082 0.000 2.027 8 L HA -0.131 4.209 4.340 -0.000 0.000 0.206 8 L C 2.350 179.268 176.870 0.080 0.000 1.074 8 L CA 1.601 56.476 54.840 0.059 0.000 0.745 8 L CB -0.471 41.611 42.059 0.039 0.000 0.898 8 L HN 0.305 nan 8.230 nan 0.000 0.433 9 A N -0.298 122.603 122.820 0.135 0.000 1.930 9 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 9 A C 2.310 179.973 177.584 0.132 0.000 1.175 9 A CA 1.833 53.964 52.037 0.158 0.000 0.627 9 A CB -0.363 18.807 19.000 0.284 0.000 0.815 9 A HN 0.396 nan 8.150 nan 0.000 0.443 10 K N -0.440 120.041 120.400 0.136 0.000 2.001 10 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 10 K C 1.386 178.020 176.600 0.057 0.000 1.048 10 K CA 1.612 57.954 56.287 0.091 0.000 0.932 10 K CB -0.159 32.392 32.500 0.085 0.000 0.715 10 K HN 0.301 nan 8.250 nan 0.000 0.437 11 D N 0.748 121.179 120.400 0.052 0.000 2.178 11 D HA -0.119 4.521 4.640 -0.000 0.000 0.201 11 D C 1.226 177.542 176.300 0.026 0.000 0.980 11 D CA 0.952 54.972 54.000 0.033 0.000 0.842 11 D CB 0.080 40.897 40.800 0.028 0.000 0.948 11 D HN 0.239 nan 8.370 nan 0.000 0.472 12 E N 0.446 120.665 120.200 0.032 0.000 2.476 12 E HA 0.021 4.371 4.350 -0.000 0.000 0.191 12 E C 0.125 176.736 176.600 0.018 0.000 1.064 12 E CA -0.043 56.370 56.400 0.022 0.000 0.866 12 E CB 0.137 29.849 29.700 0.020 0.000 0.952 12 E HN 0.332 nan 8.360 nan 0.000 0.492 13 K N 0.061 120.473 120.400 0.021 0.000 3.077 13 K HA -0.150 4.170 4.320 -0.000 0.000 0.264 13 K C -0.205 176.395 176.600 0.000 0.000 1.008 13 K CA 0.173 56.466 56.287 0.010 0.000 0.740 13 K CB -1.991 30.509 32.500 0.000 0.000 1.273 13 K HN -0.041 nan 8.250 nan 0.000 0.477 14 V N 1.544 121.470 119.914 0.019 0.000 2.509 14 V HA -0.119 4.001 4.120 -0.000 0.000 0.297 14 V C 1.893 177.966 176.094 -0.035 0.000 1.014 14 V CA 1.107 63.414 62.300 0.012 0.000 1.127 14 V CB 1.101 32.957 31.823 0.056 0.000 0.925 14 V HN 0.407 nan 8.190 nan 0.000 0.480 15 E N 4.325 124.454 120.200 -0.118 0.000 2.102 15 E HA 0.028 4.378 4.350 -0.000 0.000 0.190 15 E C -0.230 176.088 176.600 -0.470 0.000 0.971 15 E CA 0.467 56.663 56.400 -0.340 0.000 0.821 15 E CB 0.333 29.740 29.700 -0.488 0.000 0.777 15 E HN 0.741 nan 8.360 nan 0.000 0.460 16 Y N -0.940 119.383 120.300 0.039 0.000 2.570 16 Y HA 0.499 5.049 4.550 -0.000 0.000 0.345 16 Y C -0.848 175.039 175.900 -0.021 0.000 1.014 16 Y CA -1.451 56.664 58.100 0.025 0.000 1.063 16 Y CB 2.253 40.728 38.460 0.026 0.000 1.272 16 Y HN -0.329 nan 8.280 nan 0.000 0.477 17 V N 1.443 121.438 119.914 0.135 0.000 2.407 17 V HA 0.193 4.313 4.120 -0.000 0.000 0.291 17 V C -1.228 174.793 176.094 -0.122 0.000 1.018 17 V CA -0.736 61.505 62.300 -0.097 0.000 0.842 17 V CB 1.534 33.153 31.823 -0.340 0.000 0.996 17 V HN 0.669 nan 8.190 nan 0.000 0.426 18 D N 3.617 123.936 120.400 -0.136 0.000 2.347 18 D HA 0.355 4.995 4.640 -0.000 0.000 0.235 18 D C -0.326 175.813 176.300 -0.268 0.000 1.149 18 D CA -0.010 53.893 54.000 -0.161 0.000 0.850 18 D CB 1.582 42.336 40.800 -0.077 0.000 1.061 18 D HN 0.282 nan 8.370 nan 0.000 0.487 19 V N 5.889 125.484 119.914 -0.532 0.000 2.372 19 V HA 0.299 4.419 4.120 -0.000 0.000 0.261 19 V C 0.647 176.390 176.094 -0.586 0.000 1.055 19 V CA -0.212 61.587 62.300 -0.835 0.000 0.930 19 V CB 0.220 30.983 31.823 -1.767 0.000 1.031 19 V HN 0.412 nan 8.190 nan 0.000 0.479 20 R N 5.000 125.364 120.500 -0.227 0.000 2.664 20 R HA 0.820 5.160 4.340 -0.000 0.000 0.286 20 R C -0.943 175.381 176.300 0.040 0.000 0.967 20 R CA -0.491 55.513 56.100 -0.159 0.000 0.933 20 R CB 2.195 32.382 30.300 -0.189 0.000 1.146 20 R HN 0.693 nan 8.270 nan 0.000 0.468 21 F N -1.767 118.089 119.950 -0.158 0.000 2.654 21 F HA 0.504 5.031 4.527 -0.000 0.000 0.308 21 F C -0.993 174.773 175.800 -0.057 0.000 1.108 21 F CA -1.396 56.541 58.000 -0.104 0.000 0.957 21 F CB 0.769 39.721 39.000 -0.081 0.000 1.309 21 F HN 0.430 nan 8.300 nan 0.000 0.446 22 C N 3.554 122.888 119.300 0.056 0.000 2.369 22 C HA 0.518 4.978 4.460 -0.000 0.000 0.358 22 C C -0.110 174.992 174.990 0.186 0.000 1.274 22 C CA -0.319 58.716 59.018 0.027 0.000 1.935 22 C CB -0.450 27.299 27.740 0.016 0.000 2.431 22 C HN 0.944 nan 8.230 nan 0.000 0.545 23 D N 4.398 124.799 120.400 0.001 0.000 2.423 23 D HA 0.022 4.662 4.640 -0.000 0.000 0.255 23 D C 1.272 177.511 176.300 -0.101 0.000 1.174 23 D CA -0.646 53.251 54.000 -0.172 0.000 1.008 23 D CB 0.356 40.983 40.800 -0.287 0.000 1.101 23 D HN 0.443 nan 8.370 nan 0.000 0.516 24 L N 0.271 121.276 121.223 -0.363 0.000 1.956 24 L HA -0.116 4.224 4.340 -0.000 0.000 0.216 24 L C -0.700 176.195 176.870 0.043 0.000 1.073 24 L CA 2.225 57.054 54.840 -0.017 0.000 0.762 24 L CB -1.932 40.071 42.059 -0.093 0.000 0.889 24 L HN 0.438 nan 8.230 nan 0.000 0.433 25 P HA -0.077 nan 4.420 nan 0.000 0.218 25 P C 0.803 178.134 177.300 0.052 0.000 1.148 25 P CA 2.184 65.176 63.100 -0.179 0.000 0.822 25 P CB 0.075 31.556 31.700 -0.364 0.000 0.784 26 G N -1.395 107.422 108.800 0.028 0.000 2.559 26 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.202 26 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.202 26 G C -0.054 174.846 174.900 -0.001 0.000 0.992 26 G CA -0.487 44.646 45.100 0.055 0.000 0.764 26 G HN 0.219 nan 8.290 nan 0.000 0.525 27 I N 2.966 123.510 120.570 -0.043 0.000 2.353 27 I HA 0.384 4.554 4.170 -0.000 0.000 0.293 27 I C 0.607 176.652 176.117 -0.119 0.000 0.992 27 I CA -0.862 60.393 61.300 -0.074 0.000 1.268 27 I CB 1.268 39.223 38.000 -0.075 0.000 1.387 27 I HN -0.038 nan 8.210 nan 0.000 0.478 28 M N 5.708 125.224 119.600 -0.140 0.000 2.238 28 M HA 0.144 4.624 4.480 -0.000 0.000 0.350 28 M C -0.023 176.083 176.300 -0.324 0.000 1.321 28 M CA 0.177 55.339 55.300 -0.229 0.000 1.097 28 M CB 0.377 32.844 32.600 -0.222 0.000 1.713 28 M HN 0.455 nan 8.290 nan 0.000 0.455 29 Q N 2.756 122.222 119.800 -0.557 0.000 2.241 29 Q HA 0.597 4.937 4.340 -0.000 0.000 0.262 29 Q C -0.311 175.342 176.000 -0.578 0.000 1.014 29 Q CA -0.445 54.980 55.803 -0.630 0.000 0.885 29 Q CB 2.402 30.491 28.738 -1.082 0.000 1.311 29 Q HN 0.804 nan 8.270 nan 0.000 0.461 30 H N -1.245 117.546 119.070 -0.465 0.000 3.003 30 H HA 0.660 5.216 4.556 -0.000 0.000 0.327 30 H C -1.584 173.696 175.328 -0.078 0.000 1.353 30 H CA -1.084 54.760 56.048 -0.339 0.000 1.142 30 H CB 0.704 30.280 29.762 -0.309 0.000 1.864 30 H HN 0.545 nan 8.280 nan 0.000 0.529 31 F N -0.866 118.891 119.950 -0.323 0.000 2.654 31 F HA 0.694 5.221 4.527 -0.000 0.000 0.308 31 F C -1.581 174.091 175.800 -0.214 0.000 1.108 31 F CA -0.776 57.042 58.000 -0.303 0.000 0.957 31 F CB 1.702 40.641 39.000 -0.101 0.000 1.309 31 F HN 0.586 nan 8.300 nan 0.000 0.446 32 T N 3.893 118.475 114.554 0.047 0.000 2.885 32 T HA 0.773 5.123 4.350 -0.000 0.000 0.285 32 T C -0.416 174.347 174.700 0.106 0.000 1.019 32 T CA -0.539 61.542 62.100 -0.032 0.000 1.010 32 T CB 1.613 70.394 68.868 -0.145 0.000 1.022 32 T HN 0.815 nan 8.240 nan 0.000 0.466 33 I N -0.080 120.550 120.570 0.100 0.000 2.785 33 I HA 0.707 4.877 4.170 -0.000 0.000 0.302 33 I C -2.851 173.419 176.117 0.255 0.000 1.069 33 I CA -3.308 58.104 61.300 0.187 0.000 1.045 33 I CB 2.457 40.593 38.000 0.227 0.000 1.236 33 I HN 0.302 nan 8.210 nan 0.000 0.429 34 P HA 0.073 nan 4.420 nan 0.000 0.271 34 P C 0.505 177.962 177.300 0.260 0.000 1.218 34 P CA -0.070 63.239 63.100 0.347 0.000 0.780 34 P CB 1.396 33.247 31.700 0.252 0.000 0.901 35 A N 3.432 126.370 122.820 0.197 0.000 1.940 35 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 35 A C 2.227 179.955 177.584 0.241 0.000 1.176 35 A CA 2.345 54.509 52.037 0.211 0.000 0.631 35 A CB -1.698 17.373 19.000 0.118 0.000 0.814 35 A HN 0.670 nan 8.150 nan 0.000 0.446 36 S N -0.220 115.576 115.700 0.159 0.000 2.442 36 S HA 0.098 4.568 4.470 -0.000 0.000 0.236 36 S C 1.715 176.405 174.600 0.151 0.000 1.007 36 S CA 1.112 59.388 58.200 0.127 0.000 0.965 36 S CB -0.447 62.803 63.200 0.083 0.000 0.773 36 S HN 0.948 nan 8.310 nan 0.000 0.504 37 A N 0.011 122.952 122.820 0.202 0.000 2.275 37 A HA 0.438 4.758 4.320 -0.000 0.000 0.212 37 A C 0.396 178.161 177.584 0.302 0.000 1.201 37 A CA -0.296 51.866 52.037 0.208 0.000 0.843 37 A CB -0.419 18.699 19.000 0.197 0.000 0.873 37 A HN 0.521 nan 8.150 nan 0.000 0.492 38 F N 2.367 122.432 119.950 0.191 0.000 2.303 38 F HA 0.485 5.012 4.527 -0.000 0.000 0.368 38 F C -0.507 175.533 175.800 0.400 0.000 1.105 38 F CA -1.686 56.483 58.000 0.281 0.000 1.153 38 F CB 0.129 39.294 39.000 0.274 0.000 1.362 38 F HN 0.352 nan 8.300 nan 0.000 0.511 39 D N 2.424 122.818 120.400 -0.009 0.000 2.798 39 D HA 0.282 4.922 4.640 -0.000 0.000 0.308 39 D C 0.563 177.000 176.300 0.229 0.000 1.187 39 D CA -0.820 53.160 54.000 -0.033 0.000 1.033 39 D CB 0.723 41.424 40.800 -0.166 0.000 1.445 39 D HN 0.153 nan 8.370 nan 0.000 0.550 40 K N -0.116 120.355 120.400 0.118 0.000 2.242 40 K HA -0.222 4.098 4.320 -0.000 0.000 0.206 40 K C 1.907 178.650 176.600 0.238 0.000 1.045 40 K CA 2.002 58.404 56.287 0.191 0.000 0.930 40 K CB -0.474 32.027 32.500 0.001 0.000 0.726 40 K HN 0.480 nan 8.250 nan 0.000 0.462 41 S N 0.707 116.503 115.700 0.160 0.000 2.370 41 S HA -0.133 4.337 4.470 -0.000 0.000 0.226 41 S C 2.129 176.836 174.600 0.178 0.000 1.033 41 S CA 1.410 59.693 58.200 0.137 0.000 1.011 41 S CB -0.690 62.568 63.200 0.097 0.000 0.852 41 S HN 0.071 nan 8.310 nan 0.000 0.457 42 V N 0.996 121.041 119.914 0.218 0.000 2.427 42 V HA -0.093 4.027 4.120 -0.000 0.000 0.248 42 V C 2.245 178.390 176.094 0.085 0.000 1.051 42 V CA 1.726 64.135 62.300 0.181 0.000 1.048 42 V CB -1.161 30.792 31.823 0.217 0.000 0.666 42 V HN 0.400 nan 8.190 nan 0.000 0.456 43 F N 0.822 120.801 119.950 0.049 0.000 2.039 43 F HA -0.110 4.417 4.527 -0.000 0.000 0.294 43 F C 2.410 178.219 175.800 0.014 0.000 1.130 43 F CA 1.776 59.782 58.000 0.011 0.000 1.189 43 F CB -0.759 38.219 39.000 -0.037 0.000 0.983 43 F HN 0.178 nan 8.300 nan 0.000 0.471 44 D N -0.443 120.091 120.400 0.223 0.000 2.183 44 D HA -0.084 4.556 4.640 -0.000 0.000 0.205 44 D C 1.509 177.846 176.300 0.061 0.000 0.962 44 D CA 1.224 55.289 54.000 0.109 0.000 0.849 44 D CB -0.299 40.553 40.800 0.086 0.000 0.978 44 D HN 0.281 nan 8.370 nan 0.000 0.488 45 D N -0.069 120.376 120.400 0.076 0.000 2.262 45 D HA 0.195 4.835 4.640 -0.000 0.000 0.212 45 D C 1.455 177.781 176.300 0.043 0.000 0.964 45 D CA 0.976 55.005 54.000 0.048 0.000 0.875 45 D CB 0.555 41.388 40.800 0.055 0.000 0.996 45 D HN 0.229 nan 8.370 nan 0.000 0.497 46 G N 0.188 109.038 108.800 0.083 0.000 2.757 46 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.638 46 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.638 46 G C -1.002 173.977 174.900 0.131 0.000 1.344 46 G CA -0.591 44.574 45.100 0.110 0.000 0.855 46 G HN 0.181 nan 8.290 nan 0.000 0.537 47 L N -0.104 121.213 121.223 0.156 0.000 2.386 47 L HA 0.759 5.099 4.340 -0.000 0.000 0.271 47 L C 0.752 177.687 176.870 0.108 0.000 0.993 47 L CA -0.719 54.210 54.840 0.147 0.000 0.819 47 L CB 2.101 44.282 42.059 0.205 0.000 1.294 47 L HN 1.252 nan 8.230 nan 0.000 0.414 48 A N 2.668 125.524 122.820 0.061 0.000 2.328 48 A HA 0.485 4.805 4.320 -0.000 0.000 0.284 48 A C -1.027 176.574 177.584 0.028 0.000 1.160 48 A CA -0.124 51.923 52.037 0.017 0.000 0.818 48 A CB 0.251 19.227 19.000 -0.040 0.000 1.087 48 A HN 0.632 nan 8.150 nan 0.000 0.504 49 F N 3.395 123.249 119.950 -0.161 0.000 2.361 49 F HA 0.218 4.745 4.527 -0.000 0.000 0.364 49 F C -0.150 175.520 175.800 -0.216 0.000 1.117 49 F CA -1.126 56.730 58.000 -0.239 0.000 1.071 49 F CB 0.834 39.703 39.000 -0.218 0.000 1.188 49 F HN 0.673 nan 8.300 nan 0.000 0.464 50 D N 5.440 125.389 120.400 -0.752 0.000 2.899 50 D HA -0.103 4.537 4.640 -0.000 0.000 0.254 50 D C 0.851 176.743 176.300 -0.680 0.000 1.320 50 D CA 0.371 53.983 54.000 -0.647 0.000 0.929 50 D CB 0.131 40.578 40.800 -0.587 0.000 1.148 50 D HN 0.852 nan 8.370 nan 0.000 0.571 51 G N 2.741 111.303 108.800 -0.397 0.000 2.515 51 G HA2 0.013 3.973 3.960 -0.000 0.000 0.293 51 G HA3 0.013 3.973 3.960 -0.000 0.000 0.293 51 G C 0.238 174.989 174.900 -0.249 0.000 0.686 51 G CA 0.068 44.999 45.100 -0.281 0.000 1.463 51 G HN 0.344 nan 8.290 nan 0.000 0.310 52 S N 0.368 115.919 115.700 -0.249 0.000 2.766 52 S HA 0.802 5.272 4.470 -0.000 0.000 0.307 52 S C 0.343 174.948 174.600 0.008 0.000 1.121 52 S CA -0.113 58.011 58.200 -0.126 0.000 0.980 52 S CB 1.470 64.590 63.200 -0.135 0.000 1.159 52 S HN 1.155 nan 8.310 nan 0.000 0.546 53 S N -0.016 115.706 115.700 0.038 0.000 3.217 53 S HA -0.142 4.328 4.470 -0.000 0.000 0.857 53 S C 0.145 174.778 174.600 0.055 0.000 1.078 53 S CA 0.147 58.389 58.200 0.070 0.000 1.169 53 S CB -0.559 62.715 63.200 0.125 0.000 0.822 53 S HN 0.666 nan 8.310 nan 0.000 0.256 54 I N 2.421 123.020 120.570 0.048 0.000 2.681 54 I HA 0.236 4.406 4.170 -0.000 0.000 0.247 54 I C 2.070 178.224 176.117 0.062 0.000 1.091 54 I CA 0.828 62.151 61.300 0.039 0.000 1.442 54 I CB -0.267 37.744 38.000 0.018 0.000 1.219 54 I HN 0.718 nan 8.210 nan 0.000 0.451 55 R N 0.405 120.946 120.500 0.069 0.000 2.395 55 R HA 0.098 4.438 4.340 -0.000 0.000 0.202 55 R C 0.465 176.863 176.300 0.163 0.000 1.088 55 R CA 0.825 56.979 56.100 0.090 0.000 1.090 55 R CB -0.520 29.815 30.300 0.057 0.000 0.876 55 R HN 0.614 nan 8.270 nan 0.000 0.477 56 G N -1.669 107.240 108.800 0.182 0.000 2.485 56 G HA2 0.115 4.075 3.960 -0.000 0.000 0.182 56 G HA3 0.115 4.075 3.960 -0.000 0.000 0.182 56 G C -0.859 174.264 174.900 0.372 0.000 1.172 56 G CA -0.596 44.671 45.100 0.278 0.000 0.996 56 G HN 0.029 nan 8.290 nan 0.000 0.496 57 F N 0.492 120.585 119.950 0.238 0.000 1.402 57 F HA -0.201 4.326 4.527 -0.000 0.000 0.067 57 F C 1.552 177.412 175.800 0.100 0.000 0.142 57 F CA 1.310 59.503 58.000 0.322 0.000 0.291 57 F CB -0.558 38.620 39.000 0.297 0.000 0.714 57 F HN 0.517 nan 8.300 nan 0.000 0.666 58 Q N 1.025 120.748 119.800 -0.128 0.000 2.364 58 Q HA 0.062 4.402 4.340 -0.000 0.000 0.263 58 Q C 0.891 176.785 176.000 -0.176 0.000 1.276 58 Q CA 0.350 55.876 55.803 -0.462 0.000 0.923 58 Q CB 0.238 28.579 28.738 -0.661 0.000 1.477 58 Q HN 0.555 nan 8.270 nan 0.000 0.484 59 S N 1.796 117.415 115.700 -0.134 0.000 3.701 59 S HA -0.129 4.341 4.470 -0.000 0.000 0.285 59 S C 1.268 175.782 174.600 -0.144 0.000 1.635 59 S CA 1.300 59.420 58.200 -0.133 0.000 1.364 59 S CB 0.162 63.221 63.200 -0.235 0.000 0.569 59 S HN 0.727 nan 8.310 nan 0.000 0.345 60 I N -1.603 118.863 120.570 -0.173 0.000 4.442 60 I HA 0.306 4.476 4.170 -0.000 0.000 0.331 60 I C 0.932 177.046 176.117 -0.006 0.000 1.364 60 I CA -0.095 61.145 61.300 -0.099 0.000 1.207 60 I CB -0.241 37.713 38.000 -0.077 0.000 1.298 60 I HN 0.713 nan 8.210 nan 0.000 0.463 61 H N 1.233 120.324 119.070 0.034 0.000 2.537 61 H HA 0.389 4.945 4.556 -0.000 0.000 0.295 61 H C 0.576 176.022 175.328 0.195 0.000 1.054 61 H CA 0.414 56.518 56.048 0.094 0.000 1.156 61 H CB 0.472 30.286 29.762 0.087 0.000 1.468 61 H HN 0.643 nan 8.280 nan 0.000 0.551 62 E N 1.129 121.468 120.200 0.233 0.000 2.767 62 E HA -0.030 4.320 4.350 -0.000 0.000 0.192 62 E C 1.441 177.981 176.600 -0.100 0.000 0.938 62 E CA 0.617 57.085 56.400 0.114 0.000 1.312 62 E CB 0.286 30.087 29.700 0.168 0.000 1.072 62 E HN 0.281 nan 8.360 nan 0.000 0.511 63 S N 0.179 115.832 115.700 -0.078 0.000 2.692 63 S HA -0.358 4.112 4.470 -0.000 0.000 0.347 63 S C 0.683 175.190 174.600 -0.155 0.000 1.359 63 S CA 2.259 60.390 58.200 -0.115 0.000 1.123 63 S CB -1.146 61.995 63.200 -0.098 0.000 1.261 63 S HN 0.517 nan 8.310 nan 0.000 0.445 64 D N 1.751 122.047 120.400 -0.173 0.000 2.384 64 D HA 0.660 5.300 4.640 -0.000 0.000 0.250 64 D C 0.087 176.298 176.300 -0.147 0.000 1.029 64 D CA -0.213 53.689 54.000 -0.164 0.000 0.990 64 D CB 1.559 42.269 40.800 -0.150 0.000 1.175 64 D HN 0.683 nan 8.370 nan 0.000 0.532 65 M N -0.559 118.980 119.600 -0.102 0.000 2.619 65 M HA 0.591 5.071 4.480 -0.000 0.000 0.297 65 M C -1.819 174.483 176.300 0.004 0.000 1.229 65 M CA -1.087 54.181 55.300 -0.054 0.000 0.860 65 M CB 2.279 34.843 32.600 -0.060 0.000 1.741 65 M HN 0.106 nan 8.290 nan 0.000 0.462 66 L N 2.517 123.775 121.223 0.059 0.000 2.313 66 L HA 0.606 4.946 4.340 -0.000 0.000 0.283 66 L C -1.739 175.205 176.870 0.122 0.000 1.013 66 L CA -0.598 54.277 54.840 0.058 0.000 0.816 66 L CB 1.707 43.764 42.059 -0.004 0.000 1.236 66 L HN 0.724 nan 8.230 nan 0.000 0.419 67 L N 6.267 127.575 121.223 0.141 0.000 2.264 67 L HA 0.413 4.753 4.340 -0.000 0.000 0.287 67 L C -0.805 176.333 176.870 0.447 0.000 1.039 67 L CA -0.254 54.748 54.840 0.269 0.000 0.829 67 L CB 1.000 43.091 42.059 0.053 0.000 1.211 67 L HN 0.392 nan 8.230 nan 0.000 0.427 68 L N 6.739 128.169 121.223 0.344 0.000 2.264 68 L HA 0.480 4.820 4.340 -0.000 0.000 0.289 68 L C -1.953 174.896 176.870 -0.036 0.000 1.044 68 L CA -1.768 53.165 54.840 0.155 0.000 0.807 68 L CB 1.213 43.299 42.059 0.046 0.000 1.192 68 L HN 0.333 nan 8.230 nan 0.000 0.425 69 P HA 0.046 nan 4.420 nan 0.000 0.271 69 P C -0.676 176.349 177.300 -0.459 0.000 1.216 69 P CA -0.335 62.065 63.100 -1.167 0.000 0.776 69 P CB 1.444 32.371 31.700 -1.288 0.000 0.881 70 D N 4.218 124.362 120.400 -0.428 0.000 2.473 70 D HA 0.139 4.779 4.640 -0.000 0.000 0.226 70 D C -1.269 174.952 176.300 -0.132 0.000 1.089 70 D CA -2.452 51.492 54.000 -0.093 0.000 0.883 70 D CB 0.946 41.692 40.800 -0.089 0.000 1.029 70 D HN 0.174 nan 8.370 nan 0.000 0.517 71 P HA -0.166 nan 4.420 nan 0.000 0.221 71 P C 1.060 178.313 177.300 -0.078 0.000 1.145 71 P CA 0.608 63.704 63.100 -0.007 0.000 0.795 71 P CB 0.596 32.348 31.700 0.087 0.000 0.775 72 E N 0.433 120.557 120.200 -0.128 0.000 2.208 72 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 72 E C 1.519 177.940 176.600 -0.299 0.000 0.988 72 E CA 1.577 57.816 56.400 -0.269 0.000 0.828 72 E CB -0.356 29.019 29.700 -0.541 0.000 0.763 72 E HN 0.310 nan 8.360 nan 0.000 0.478 73 T N -1.971 112.438 114.554 -0.241 0.000 3.129 73 T HA 0.355 4.705 4.350 -0.000 0.000 0.251 73 T C 0.671 175.276 174.700 -0.158 0.000 1.117 73 T CA 0.233 62.216 62.100 -0.193 0.000 1.034 73 T CB 0.125 68.905 68.868 -0.146 0.000 0.968 73 T HN 0.151 nan 8.240 nan 0.000 0.526 74 A N 2.564 125.299 122.820 -0.142 0.000 2.484 74 A HA 0.583 4.903 4.320 -0.000 0.000 0.268 74 A C 0.217 177.744 177.584 -0.095 0.000 1.114 74 A CA -0.476 51.495 52.037 -0.110 0.000 0.780 74 A CB 0.092 19.051 19.000 -0.069 0.000 1.061 74 A HN 0.401 nan 8.150 nan 0.000 0.505 75 R N 2.444 122.892 120.500 -0.087 0.000 2.673 75 R HA 0.386 4.726 4.340 -0.000 0.000 0.281 75 R C -1.013 175.259 176.300 -0.048 0.000 0.991 75 R CA -0.934 55.127 56.100 -0.065 0.000 0.896 75 R CB 1.228 31.493 30.300 -0.058 0.000 1.201 75 R HN 0.588 nan 8.270 nan 0.000 0.457 76 I N 2.053 122.602 120.570 -0.035 0.000 2.471 76 I HA 0.017 4.187 4.170 -0.000 0.000 0.286 76 I C 0.791 176.889 176.117 -0.032 0.000 1.079 76 I CA -0.116 61.168 61.300 -0.028 0.000 1.398 76 I CB 0.417 38.402 38.000 -0.025 0.000 1.403 76 I HN 0.390 nan 8.210 nan 0.000 0.530 77 D N 9.631 130.024 120.400 -0.011 0.000 2.371 77 D HA 0.089 4.729 4.640 -0.000 0.000 0.256 77 D C -1.518 174.720 176.300 -0.103 0.000 1.193 77 D CA -1.123 52.884 54.000 0.012 0.000 0.881 77 D CB 1.665 42.526 40.800 0.101 0.000 1.143 77 D HN 0.327 nan 8.370 nan 0.000 0.473 78 P HA 0.025 nan 4.420 nan 0.000 0.249 78 P C 0.699 177.665 177.300 -0.558 0.000 1.229 78 P CA 0.269 63.063 63.100 -0.509 0.000 0.788 78 P CB 0.138 31.419 31.700 -0.698 0.000 1.072 79 F N -0.242 119.738 119.950 0.051 0.000 2.453 79 F HA 0.298 4.825 4.527 -0.000 0.000 0.284 79 F C 1.542 177.376 175.800 0.056 0.000 1.065 79 F CA -0.428 57.592 58.000 0.034 0.000 1.411 79 F CB -0.831 38.159 39.000 -0.017 0.000 1.131 79 F HN -0.312 nan 8.300 nan 0.000 0.582 80 R N 1.483 122.124 120.500 0.235 0.000 2.484 80 R HA 0.217 4.557 4.340 -0.000 0.000 0.293 80 R C 1.294 177.673 176.300 0.132 0.000 1.023 80 R CA 0.356 56.564 56.100 0.179 0.000 1.037 80 R CB 0.769 31.174 30.300 0.174 0.000 0.951 80 R HN 0.289 nan 8.270 nan 0.000 0.418 81 A N 4.667 127.563 122.820 0.128 0.000 1.873 81 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 81 A C 0.927 178.571 177.584 0.100 0.000 1.193 81 A CA 1.709 53.808 52.037 0.103 0.000 0.629 81 A CB -0.453 18.607 19.000 0.100 0.000 0.826 81 A HN 0.784 nan 8.150 nan 0.000 0.447 82 A N -0.052 122.851 122.820 0.139 0.000 2.404 82 A HA 0.450 4.770 4.320 -0.000 0.000 0.273 82 A C 0.335 177.992 177.584 0.122 0.000 1.144 82 A CA -0.337 51.787 52.037 0.145 0.000 0.806 82 A CB -0.088 19.094 19.000 0.304 0.000 1.080 82 A HN 0.329 nan 8.150 nan 0.000 0.509 83 K N 2.590 123.019 120.400 0.048 0.000 2.405 83 K HA 0.116 4.436 4.320 -0.000 0.000 0.276 83 K C -0.347 176.285 176.600 0.054 0.000 1.099 83 K CA 1.071 57.379 56.287 0.034 0.000 1.120 83 K CB -0.506 31.996 32.500 0.004 0.000 0.877 83 K HN 0.612 nan 8.250 nan 0.000 0.472 84 T N 4.942 119.541 114.554 0.076 0.000 2.863 84 T HA 0.443 4.793 4.350 -0.000 0.000 0.285 84 T C -1.216 173.501 174.700 0.028 0.000 1.009 84 T CA -0.771 61.381 62.100 0.086 0.000 0.989 84 T CB 1.112 70.057 68.868 0.128 0.000 1.004 84 T HN 0.469 nan 8.240 nan 0.000 0.455 85 L N 3.466 124.686 121.223 -0.006 0.000 2.287 85 L HA 0.512 4.852 4.340 -0.000 0.000 0.287 85 L C -0.525 176.282 176.870 -0.104 0.000 1.022 85 L CA -0.232 54.575 54.840 -0.054 0.000 0.814 85 L CB 0.611 42.629 42.059 -0.068 0.000 1.217 85 L HN 0.589 nan 8.230 nan 0.000 0.420 86 N N 6.117 124.756 118.700 -0.103 0.000 2.456 86 N HA 0.692 5.432 4.740 -0.000 0.000 0.288 86 N C -1.213 174.213 175.510 -0.140 0.000 1.059 86 N CA -0.511 52.457 53.050 -0.137 0.000 0.946 86 N CB 1.378 39.765 38.487 -0.167 0.000 1.150 86 N HN 0.489 nan 8.380 nan 0.000 0.479 87 I N 0.870 121.370 120.570 -0.116 0.000 2.656 87 I HA 0.306 4.476 4.170 -0.000 0.000 0.292 87 I C -1.009 175.100 176.117 -0.013 0.000 1.144 87 I CA -1.099 60.126 61.300 -0.124 0.000 1.038 87 I CB 1.987 39.854 38.000 -0.222 0.000 1.244 87 I HN 0.373 nan 8.210 nan 0.000 0.420 88 N N 3.802 122.428 118.700 -0.124 0.000 2.509 88 N HA 0.626 5.366 4.740 -0.000 0.000 0.287 88 N C -1.169 174.226 175.510 -0.191 0.000 1.121 88 N CA -0.122 52.890 53.050 -0.064 0.000 0.977 88 N CB 1.225 39.626 38.487 -0.143 0.000 1.167 88 N HN 0.279 nan 8.380 nan 0.000 0.476 89 F N 0.321 120.117 119.950 -0.258 0.000 2.598 89 F HA 0.534 5.061 4.527 -0.000 0.000 0.327 89 F C -0.168 175.458 175.800 -0.290 0.000 1.057 89 F CA -0.858 57.012 58.000 -0.217 0.000 0.957 89 F CB 0.970 39.916 39.000 -0.090 0.000 1.278 89 F HN 0.236 nan 8.300 nan 0.000 0.484 90 F N 1.020 121.088 119.950 0.195 0.000 2.443 90 F HA 0.589 5.116 4.527 -0.000 0.000 0.335 90 F C -0.186 175.748 175.800 0.223 0.000 1.104 90 F CA -1.074 57.006 58.000 0.134 0.000 1.013 90 F CB 1.393 40.474 39.000 0.135 0.000 1.136 90 F HN -0.054 nan 8.300 nan 0.000 0.470 91 V N 3.801 123.874 119.914 0.265 0.000 2.498 91 V HA 0.285 4.405 4.120 -0.000 0.000 0.279 91 V C 0.078 176.234 176.094 0.103 0.000 1.048 91 V CA -0.425 61.979 62.300 0.173 0.000 0.967 91 V CB 0.547 32.411 31.823 0.068 0.000 0.988 91 V HN 0.756 nan 8.190 nan 0.000 0.473 92 H N 2.409 121.508 119.070 0.048 0.000 2.927 92 H HA 0.511 5.067 4.556 -0.000 0.000 0.316 92 H C -1.091 174.217 175.328 -0.034 0.000 1.403 92 H CA -0.723 55.344 56.048 0.032 0.000 1.288 92 H CB 2.591 32.374 29.762 0.035 0.000 1.944 92 H HN 0.732 nan 8.280 nan 0.000 0.629 93 D N 0.085 120.551 120.400 0.109 0.000 2.490 93 D HA 0.180 4.820 4.640 -0.000 0.000 0.232 93 D C -2.332 173.951 176.300 -0.028 0.000 1.053 93 D CA -1.990 52.007 54.000 -0.006 0.000 0.914 93 D CB 3.178 43.992 40.800 0.023 0.000 1.431 93 D HN 0.081 nan 8.370 nan 0.000 0.483 94 P HA 0.129 nan 4.420 nan 0.000 0.231 94 P C 0.937 178.091 177.300 -0.244 0.000 1.168 94 P CA 0.558 63.509 63.100 -0.247 0.000 0.779 94 P CB 0.070 31.547 31.700 -0.372 0.000 0.844 95 F N 0.029 119.989 119.950 0.017 0.000 2.098 95 F HA -0.088 4.439 4.527 -0.000 0.000 0.294 95 F C 1.773 177.583 175.800 0.017 0.000 1.107 95 F CA 1.696 59.704 58.000 0.014 0.000 1.234 95 F CB -0.853 38.154 39.000 0.011 0.000 1.002 95 F HN -0.055 nan 8.300 nan 0.000 0.472 96 T N -3.656 111.024 114.554 0.211 0.000 3.275 96 T HA 0.303 4.653 4.350 -0.000 0.000 0.298 96 T C 0.336 175.102 174.700 0.109 0.000 0.988 96 T CA -0.314 61.865 62.100 0.131 0.000 0.936 96 T CB -0.115 68.821 68.868 0.113 0.000 1.159 96 T HN -0.022 nan 8.240 nan 0.000 0.519 97 L N 0.856 122.144 121.223 0.109 0.000 3.839 97 L HA -0.137 4.203 4.340 -0.000 0.000 0.416 97 L C 0.477 177.500 176.870 0.256 0.000 1.195 97 L CA 0.689 55.613 54.840 0.140 0.000 0.946 97 L CB -1.719 40.382 42.059 0.070 0.000 1.891 97 L HN 0.560 nan 8.230 nan 0.000 0.963 98 E N 0.816 121.117 120.200 0.167 0.000 2.316 98 E HA 0.210 4.560 4.350 -0.000 0.000 0.275 98 E C -1.971 174.619 176.600 -0.017 0.000 1.029 98 E CA -1.764 54.695 56.400 0.098 0.000 0.871 98 E CB 0.796 30.536 29.700 0.067 0.000 1.022 98 E HN 0.002 nan 8.360 nan 0.000 0.418 99 P HA -0.121 nan 4.420 nan 0.000 0.261 99 P C -0.628 176.549 177.300 -0.205 0.000 1.183 99 P CA 0.314 63.085 63.100 -0.550 0.000 0.761 99 P CB -0.087 31.349 31.700 -0.441 0.000 0.785 100 Y N 3.816 123.926 120.300 -0.316 0.000 2.650 100 Y HA -0.021 4.529 4.550 -0.000 0.000 0.331 100 Y C 1.518 177.270 175.900 -0.246 0.000 1.165 100 Y CA -0.370 57.590 58.100 -0.233 0.000 1.473 100 Y CB 0.110 38.419 38.460 -0.251 0.000 1.224 100 Y HN 0.414 nan 8.280 nan 0.000 0.533 101 S N 4.577 120.023 115.700 -0.423 0.000 2.595 101 S HA -0.018 4.452 4.470 -0.000 0.000 0.235 101 S C 1.311 175.506 174.600 -0.674 0.000 0.974 101 S CA 0.656 58.579 58.200 -0.461 0.000 0.942 101 S CB -0.149 62.890 63.200 -0.268 0.000 0.766 101 S HN 0.822 nan 8.310 nan 0.000 0.536 102 R N 0.677 120.408 120.500 -1.282 0.000 2.397 102 R HA 0.214 4.554 4.340 -0.000 0.000 0.241 102 R C -0.551 175.221 176.300 -0.880 0.000 0.914 102 R CA 0.047 55.529 56.100 -1.029 0.000 1.071 102 R CB 0.141 29.853 30.300 -0.980 0.000 1.116 102 R HN 0.363 nan 8.270 nan 0.000 0.524 103 D N 1.153 121.098 120.400 -0.758 0.000 2.325 103 D HA 0.088 4.728 4.640 -0.000 0.000 0.251 103 D C -1.789 174.359 176.300 -0.253 0.000 1.196 103 D CA -2.428 51.350 54.000 -0.370 0.000 0.866 103 D CB 1.719 42.409 40.800 -0.182 0.000 1.101 103 D HN -0.174 nan 8.370 nan 0.000 0.476 104 P HA -0.149 nan 4.420 nan 0.000 0.216 104 P C 1.095 178.180 177.300 -0.358 0.000 1.150 104 P CA 1.254 64.237 63.100 -0.195 0.000 0.843 104 P CB 0.208 31.886 31.700 -0.036 0.000 0.787 105 R N -1.017 119.167 120.500 -0.526 0.000 2.115 105 R HA -0.061 4.279 4.340 -0.000 0.000 0.230 105 R C 1.962 178.235 176.300 -0.046 0.000 1.111 105 R CA 1.351 57.143 56.100 -0.513 0.000 0.976 105 R CB -0.781 29.129 30.300 -0.650 0.000 0.870 105 R HN 0.375 nan 8.270 nan 0.000 0.445 106 N N 0.329 119.002 118.700 -0.044 0.000 2.216 106 N HA -0.076 4.664 4.740 -0.000 0.000 0.183 106 N C 1.594 176.994 175.510 -0.184 0.000 1.017 106 N CA 0.552 53.564 53.050 -0.063 0.000 0.861 106 N CB 0.095 38.490 38.487 -0.153 0.000 0.986 106 N HN 0.038 nan 8.380 nan 0.000 0.428 107 I N 1.396 121.794 120.570 -0.287 0.000 2.226 107 I HA -0.171 3.999 4.170 -0.000 0.000 0.245 107 I C 2.438 178.377 176.117 -0.297 0.000 1.100 107 I CA 0.902 61.946 61.300 -0.427 0.000 1.374 107 I CB -1.585 35.997 38.000 -0.696 0.000 1.057 107 I HN 0.094 nan 8.210 nan 0.000 0.413 108 A N 0.724 123.444 122.820 -0.167 0.000 1.898 108 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 108 A C 2.569 180.135 177.584 -0.031 0.000 1.181 108 A CA 1.563 53.567 52.037 -0.054 0.000 0.620 108 A CB -0.621 18.428 19.000 0.082 0.000 0.819 108 A HN 0.355 nan 8.150 nan 0.000 0.442 109 R N -0.059 120.428 120.500 -0.021 0.000 2.075 109 R HA -0.096 4.244 4.340 -0.000 0.000 0.232 109 R C 1.986 178.247 176.300 -0.063 0.000 1.126 109 R CA 1.621 57.698 56.100 -0.038 0.000 0.963 109 R CB -0.205 30.054 30.300 -0.069 0.000 0.858 109 R HN 0.446 nan 8.270 nan 0.000 0.435 110 K N -0.115 120.229 120.400 -0.094 0.000 2.148 110 K HA -0.077 4.243 4.320 -0.000 0.000 0.204 110 K C 2.012 178.610 176.600 -0.003 0.000 1.050 110 K CA 1.164 57.406 56.287 -0.076 0.000 0.942 110 K CB -0.050 32.370 32.500 -0.134 0.000 0.724 110 K HN 0.231 nan 8.250 nan 0.000 0.446 111 A N 1.739 124.553 122.820 -0.011 0.000 1.930 111 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 111 A C 1.884 179.542 177.584 0.124 0.000 1.175 111 A CA 1.310 53.396 52.037 0.083 0.000 0.627 111 A CB -0.254 18.780 19.000 0.056 0.000 0.815 111 A HN 0.282 nan 8.150 nan 0.000 0.443 112 E N -0.154 120.083 120.200 0.061 0.000 2.106 112 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 112 E C 1.765 178.387 176.600 0.037 0.000 0.984 112 E CA 1.238 57.666 56.400 0.048 0.000 0.806 112 E CB -0.267 29.441 29.700 0.013 0.000 0.750 112 E HN 0.762 nan 8.360 nan 0.000 0.458 113 N N -0.025 118.695 118.700 0.034 0.000 2.188 113 N HA -0.166 4.574 4.740 -0.000 0.000 0.184 113 N C 1.776 177.321 175.510 0.058 0.000 1.018 113 N CA 0.654 53.720 53.050 0.027 0.000 0.858 113 N CB -0.142 38.351 38.487 0.010 0.000 0.989 113 N HN 0.167 nan 8.380 nan 0.000 0.426 114 Y N 1.757 122.050 120.300 -0.012 0.000 2.224 114 Y HA -0.094 4.456 4.550 -0.000 0.000 0.289 114 Y C 2.172 178.082 175.900 0.017 0.000 1.146 114 Y CA 0.900 59.000 58.100 -0.000 0.000 1.182 114 Y CB -0.124 38.336 38.460 -0.000 0.000 0.983 114 Y HN 0.055 nan 8.280 nan 0.000 0.524 115 L N 0.104 121.259 121.223 -0.114 0.000 2.043 115 L HA -0.272 4.068 4.340 -0.000 0.000 0.212 115 L C 2.167 178.932 176.870 -0.176 0.000 1.075 115 L CA 1.896 56.644 54.840 -0.152 0.000 0.752 115 L CB -0.430 41.631 42.059 0.004 0.000 0.891 115 L HN 0.403 nan 8.230 nan 0.000 0.432 116 I N -0.621 119.886 120.570 -0.106 0.000 2.315 116 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 116 I C 2.555 178.606 176.117 -0.110 0.000 1.117 116 I CA 1.342 62.595 61.300 -0.078 0.000 1.404 116 I CB -0.299 37.680 38.000 -0.034 0.000 1.071 116 I HN 0.345 nan 8.210 nan 0.000 0.419 117 S N -0.176 115.433 115.700 -0.151 0.000 2.603 117 S HA -0.089 4.381 4.470 -0.000 0.000 0.229 117 S C 1.749 176.226 174.600 -0.206 0.000 0.972 117 S CA 1.101 59.223 58.200 -0.130 0.000 0.935 117 S CB -0.751 62.431 63.200 -0.031 0.000 0.769 117 S HN 0.592 nan 8.310 nan 0.000 0.536 118 T N -4.078 110.289 114.554 -0.311 0.000 3.015 118 T HA 0.495 4.845 4.350 -0.000 0.000 0.250 118 T C 1.785 176.410 174.700 -0.126 0.000 1.057 118 T CA 0.823 62.767 62.100 -0.259 0.000 1.066 118 T CB -0.278 68.376 68.868 -0.358 0.000 0.959 118 T HN 1.098 nan 8.240 nan 0.000 0.488 119 G N 1.562 110.300 108.800 -0.103 0.000 2.267 119 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.257 119 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.257 119 G C 0.918 175.796 174.900 -0.037 0.000 0.998 119 G CA 0.394 45.462 45.100 -0.054 0.000 0.620 119 G HN 0.559 nan 8.290 nan 0.000 0.529 120 I N 0.908 121.450 120.570 -0.046 0.000 2.118 120 I HA 0.168 4.338 4.170 -0.000 0.000 0.241 120 I C 1.677 177.797 176.117 0.005 0.000 1.070 120 I CA 1.939 63.231 61.300 -0.014 0.000 1.327 120 I CB -0.356 37.641 38.000 -0.006 0.000 1.034 120 I HN 0.752 nan 8.210 nan 0.000 0.405 121 A N 0.237 123.059 122.820 0.004 0.000 2.581 121 A HA 0.437 4.757 4.320 -0.000 0.000 0.290 121 A C -1.137 176.456 177.584 0.016 0.000 1.119 121 A CA -0.197 51.857 52.037 0.029 0.000 0.670 121 A CB 0.731 19.769 19.000 0.063 0.000 1.280 121 A HN 0.262 nan 8.150 nan 0.000 0.425 122 D N -1.109 119.311 120.400 0.033 0.000 2.513 122 D HA 0.381 5.021 4.640 -0.000 0.000 0.222 122 D C -0.205 176.091 176.300 -0.006 0.000 1.210 122 D CA 0.290 54.299 54.000 0.016 0.000 0.825 122 D CB 0.735 41.550 40.800 0.025 0.000 1.037 122 D HN 0.349 nan 8.370 nan 0.000 0.506 123 T N -0.004 114.535 114.554 -0.026 0.000 3.193 123 T HA 0.672 5.022 4.350 -0.000 0.000 0.332 123 T C -1.407 173.175 174.700 -0.197 0.000 1.208 123 T CA -0.837 61.156 62.100 -0.178 0.000 1.080 123 T CB 1.738 70.388 68.868 -0.365 0.000 1.180 123 T HN 0.164 nan 8.240 nan 0.000 0.469 124 A N 2.941 125.655 122.820 -0.177 0.000 2.291 124 A HA 0.752 5.072 4.320 -0.000 0.000 0.311 124 A C -1.230 176.345 177.584 -0.015 0.000 1.224 124 A CA -0.612 51.427 52.037 0.004 0.000 0.821 124 A CB 0.428 19.600 19.000 0.286 0.000 1.172 124 A HN 0.857 nan 8.150 nan 0.000 0.494 125 Y N 1.479 121.803 120.300 0.041 0.000 2.326 125 Y HA 0.519 5.069 4.550 -0.000 0.000 0.337 125 Y C -0.568 175.259 175.900 -0.121 0.000 1.023 125 Y CA -0.238 57.861 58.100 -0.001 0.000 1.143 125 Y CB 1.349 39.594 38.460 -0.359 0.000 1.183 125 Y HN 0.603 nan 8.280 nan 0.000 0.485 126 F N 1.290 121.333 119.950 0.154 0.000 2.482 126 F HA 0.598 5.125 4.527 -0.000 0.000 0.331 126 F C 0.451 176.285 175.800 0.056 0.000 1.115 126 F CA -1.217 56.747 58.000 -0.060 0.000 0.955 126 F CB 2.209 40.948 39.000 -0.435 0.000 1.136 126 F HN 0.540 nan 8.300 nan 0.000 0.452 127 G N 2.348 111.233 108.800 0.142 0.000 3.764 127 G HA2 0.595 4.555 3.960 -0.000 0.000 0.333 127 G HA3 0.595 4.555 3.960 -0.000 0.000 0.333 127 G C -1.029 173.929 174.900 0.098 0.000 1.551 127 G CA -0.547 44.643 45.100 0.150 0.000 0.995 127 G HN 0.852 nan 8.290 nan 0.000 0.485 128 A N 2.291 125.139 122.820 0.047 0.000 2.309 128 A HA 0.723 5.043 4.320 -0.000 0.000 0.298 128 A C 0.320 177.878 177.584 -0.044 0.000 1.165 128 A CA -0.693 51.396 52.037 0.086 0.000 0.821 128 A CB 0.455 19.602 19.000 0.244 0.000 1.102 128 A HN 0.693 nan 8.150 nan 0.000 0.500 129 E N 1.989 122.241 120.200 0.086 0.000 2.149 129 E HA 0.580 4.930 4.350 -0.000 0.000 0.255 129 E C -0.459 176.291 176.600 0.249 0.000 0.888 129 E CA -0.652 55.793 56.400 0.075 0.000 0.742 129 E CB 1.371 31.149 29.700 0.129 0.000 1.164 129 E HN 0.580 nan 8.360 nan 0.000 0.422 130 A N 4.260 127.217 122.820 0.229 0.000 2.276 130 A HA 0.261 4.581 4.320 -0.000 0.000 0.300 130 A C -0.167 177.774 177.584 0.595 0.000 1.235 130 A CA -0.625 51.690 52.037 0.464 0.000 0.867 130 A CB 0.445 19.827 19.000 0.637 0.000 1.137 130 A HN 0.714 nan 8.150 nan 0.000 0.527 131 E N 0.849 121.285 120.200 0.394 0.000 2.283 131 E HA 0.629 4.979 4.350 -0.000 0.000 0.271 131 E C -0.871 175.747 176.600 0.031 0.000 1.031 131 E CA -0.157 56.317 56.400 0.123 0.000 0.868 131 E CB 1.351 31.075 29.700 0.039 0.000 1.094 131 E HN 0.648 nan 8.360 nan 0.000 0.401 132 F N -1.225 118.513 119.950 -0.355 0.000 2.711 132 F HA 0.530 5.057 4.527 -0.000 0.000 0.313 132 F C -1.659 173.815 175.800 -0.543 0.000 1.141 132 F CA -1.250 56.383 58.000 -0.611 0.000 0.941 132 F CB 0.884 39.104 39.000 -1.299 0.000 1.349 132 F HN 0.276 nan 8.300 nan 0.000 0.464 133 Y N 1.608 121.799 120.300 -0.182 0.000 2.409 133 Y HA 0.690 5.240 4.550 -0.000 0.000 0.339 133 Y C -0.288 175.403 175.900 -0.348 0.000 1.033 133 Y CA -0.902 56.975 58.100 -0.371 0.000 1.094 133 Y CB 2.024 40.217 38.460 -0.445 0.000 1.210 133 Y HN 0.480 nan 8.280 nan 0.000 0.456 134 I N 4.698 125.045 120.570 -0.372 0.000 2.328 134 I HA 0.300 4.470 4.170 -0.000 0.000 0.287 134 I C -0.896 175.007 176.117 -0.357 0.000 1.012 134 I CA -0.140 60.987 61.300 -0.289 0.000 1.195 134 I CB 0.455 38.200 38.000 -0.424 0.000 1.350 134 I HN 0.422 nan 8.210 nan 0.000 0.464 135 F N 3.593 123.621 119.950 0.130 0.000 2.613 135 F HA 0.368 4.895 4.527 -0.000 0.000 0.342 135 F C 1.223 177.103 175.800 0.134 0.000 1.066 135 F CA -0.577 57.518 58.000 0.159 0.000 1.002 135 F CB 1.434 40.522 39.000 0.146 0.000 1.319 135 F HN 0.397 nan 8.300 nan 0.000 0.495 136 D N -0.667 119.959 120.400 0.376 0.000 2.422 136 D HA 0.077 4.717 4.640 -0.000 0.000 0.218 136 D C -0.148 176.231 176.300 0.133 0.000 1.047 136 D CA 0.774 54.891 54.000 0.195 0.000 0.885 136 D CB 0.741 41.636 40.800 0.159 0.000 1.035 136 D HN 0.393 nan 8.370 nan 0.000 0.502 137 S N -0.511 115.287 115.700 0.164 0.000 2.565 137 S HA 0.561 5.031 4.470 -0.000 0.000 0.269 137 S C -1.222 173.405 174.600 0.044 0.000 1.153 137 S CA -0.839 57.413 58.200 0.085 0.000 0.835 137 S CB 2.812 66.046 63.200 0.057 0.000 1.122 137 S HN -0.094 nan 8.310 nan 0.000 0.462 138 V N 1.467 121.407 119.914 0.044 0.000 2.789 138 V HA 0.843 4.963 4.120 -0.000 0.000 0.300 138 V C -1.295 174.816 176.094 0.027 0.000 1.184 138 V CA 0.482 62.808 62.300 0.043 0.000 0.930 138 V CB 1.652 33.533 31.823 0.097 0.000 1.041 138 V HN 1.786 nan 8.190 nan 0.000 0.430 139 S N 6.123 121.843 115.700 0.033 0.000 2.556 139 S HA 1.012 5.482 4.470 -0.000 0.000 0.271 139 S C -1.054 173.388 174.600 -0.264 0.000 1.135 139 S CA -0.592 57.526 58.200 -0.136 0.000 0.858 139 S CB 2.080 65.334 63.200 0.089 0.000 1.114 139 S HN 1.983 nan 8.310 nan 0.000 0.468 140 F N -1.274 118.372 119.950 -0.506 0.000 2.799 140 F HA 0.840 5.367 4.527 -0.000 0.000 0.316 140 F C -1.843 173.561 175.800 -0.660 0.000 1.155 140 F CA -0.864 56.522 58.000 -1.023 0.000 0.916 140 F CB 0.516 39.231 39.000 -0.475 0.000 1.294 140 F HN 0.828 nan 8.300 nan 0.000 0.447 141 D N -0.353 119.825 120.400 -0.370 0.000 2.671 141 D HA 0.579 5.219 4.640 -0.000 0.000 0.273 141 D C -1.807 174.506 176.300 0.022 0.000 1.264 141 D CA -0.598 53.383 54.000 -0.032 0.000 0.788 141 D CB 1.573 42.407 40.800 0.055 0.000 1.324 141 D HN 0.755 nan 8.370 nan 0.000 0.424 142 S N -0.292 115.438 115.700 0.050 0.000 2.776 142 S HA 0.655 5.125 4.470 -0.000 0.000 0.284 142 S C -1.059 173.566 174.600 0.041 0.000 1.160 142 S CA -0.668 57.554 58.200 0.038 0.000 1.051 142 S CB 0.357 63.570 63.200 0.022 0.000 1.037 142 S HN 0.498 nan 8.310 nan 0.000 0.485 143 R N 1.793 122.318 120.500 0.043 0.000 2.960 143 R HA 0.741 5.081 4.340 -0.000 0.000 0.249 143 R C 1.286 177.605 176.300 0.031 0.000 1.192 143 R CA -0.391 55.730 56.100 0.035 0.000 1.035 143 R CB 0.574 30.896 30.300 0.037 0.000 1.234 143 R HN 0.575 nan 8.270 nan 0.000 0.493 144 A N 0.952 123.789 122.820 0.029 0.000 1.930 144 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 144 A C 1.221 178.829 177.584 0.040 0.000 1.175 144 A CA 1.763 53.821 52.037 0.035 0.000 0.627 144 A CB -0.468 18.551 19.000 0.030 0.000 0.815 144 A HN 0.788 nan 8.150 nan 0.000 0.443 145 N N -0.930 117.783 118.700 0.023 0.000 2.205 145 N HA 0.307 5.047 4.740 -0.000 0.000 0.201 145 N C 0.385 175.865 175.510 -0.050 0.000 1.128 145 N CA 0.942 53.997 53.050 0.008 0.000 0.867 145 N CB 0.591 39.083 38.487 0.008 0.000 0.996 145 N HN 0.427 nan 8.380 nan 0.000 0.503 146 G N -1.115 107.660 108.800 -0.041 0.000 2.466 146 G HA2 0.452 4.412 3.960 -0.000 0.000 0.291 146 G HA3 0.452 4.412 3.960 -0.000 0.000 0.291 146 G C -2.112 172.785 174.900 -0.005 0.000 1.460 146 G CA -0.419 44.633 45.100 -0.079 0.000 0.791 146 G HN 0.163 nan 8.290 nan 0.000 0.505 147 S N -1.145 114.560 115.700 0.008 0.000 2.547 147 S HA 0.879 5.349 4.470 -0.000 0.000 0.270 147 S C -1.451 173.245 174.600 0.161 0.000 1.150 147 S CA -0.419 57.826 58.200 0.075 0.000 0.850 147 S CB 1.206 64.419 63.200 0.022 0.000 1.118 147 S HN 1.930 nan 8.310 nan 0.000 0.461 148 F N 1.940 121.895 119.950 0.010 0.000 2.773 148 F HA 0.859 5.386 4.527 -0.000 0.000 0.314 148 F C -2.024 173.858 175.800 0.136 0.000 1.160 148 F CA -1.117 56.881 58.000 -0.003 0.000 0.920 148 F CB 0.854 39.811 39.000 -0.071 0.000 1.323 148 F HN 0.754 nan 8.300 nan 0.000 0.457 149 Y N -0.068 120.112 120.300 -0.201 0.000 2.592 149 Y HA 0.752 5.302 4.550 -0.000 0.000 0.334 149 Y C -1.930 173.985 175.900 0.025 0.000 1.136 149 Y CA -1.118 56.824 58.100 -0.264 0.000 1.042 149 Y CB 1.768 40.100 38.460 -0.214 0.000 1.325 149 Y HN 1.036 nan 8.280 nan 0.000 0.457 150 E N 2.872 123.100 120.200 0.047 0.000 2.406 150 E HA 0.550 4.899 4.350 -0.000 0.000 0.297 150 E C -2.009 174.553 176.600 -0.063 0.000 0.917 150 E CA -0.948 55.398 56.400 -0.088 0.000 0.795 150 E CB 2.247 31.948 29.700 0.002 0.000 1.285 150 E HN 0.977 nan 8.360 nan 0.000 0.400 151 V N 0.879 120.650 119.914 -0.239 0.000 2.547 151 V HA 0.765 4.885 4.120 -0.000 0.000 0.299 151 V C -0.421 175.494 176.094 -0.297 0.000 1.040 151 V CA -0.520 61.490 62.300 -0.483 0.000 0.913 151 V CB 1.794 32.907 31.823 -1.183 0.000 0.992 151 V HN 0.674 nan 8.190 nan 0.000 0.449 152 D N 1.870 122.241 120.400 -0.049 0.000 2.756 152 D HA 0.797 5.437 4.640 -0.000 0.000 0.226 152 D C -1.053 175.542 176.300 0.492 0.000 1.186 152 D CA -0.127 54.054 54.000 0.302 0.000 0.845 152 D CB 2.477 43.396 40.800 0.198 0.000 1.610 152 D HN 1.139 nan 8.370 nan 0.000 0.465 153 A N 2.790 125.926 122.820 0.528 0.000 2.414 153 A HA 0.400 4.720 4.320 -0.000 0.000 0.286 153 A C 1.211 178.849 177.584 0.091 0.000 1.073 153 A CA -0.543 51.699 52.037 0.341 0.000 0.727 153 A CB 0.392 19.615 19.000 0.371 0.000 1.215 153 A HN 0.582 nan 8.150 nan 0.000 0.430 154 I N 1.655 122.266 120.570 0.068 0.000 2.121 154 I HA -0.345 3.825 4.170 -0.000 0.000 0.243 154 I C 2.070 178.132 176.117 -0.090 0.000 1.047 154 I CA 2.307 63.601 61.300 -0.009 0.000 1.308 154 I CB -0.228 37.766 38.000 -0.011 0.000 1.015 154 I HN 0.685 nan 8.210 nan 0.000 0.410 155 S N 0.432 116.074 115.700 -0.097 0.000 2.618 155 S HA 0.327 4.797 4.470 -0.000 0.000 0.242 155 S C 0.777 175.234 174.600 -0.238 0.000 0.972 155 S CA -0.299 57.820 58.200 -0.136 0.000 1.004 155 S CB -0.622 62.513 63.200 -0.107 0.000 0.778 155 S HN 0.389 nan 8.310 nan 0.000 0.459 156 G N 1.505 109.992 108.800 -0.522 0.000 2.491 156 G HA2 0.245 4.205 3.960 -0.000 0.000 0.242 156 G HA3 0.245 4.205 3.960 -0.000 0.000 0.242 156 G C 0.871 175.095 174.900 -1.127 0.000 1.266 156 G CA -0.695 43.674 45.100 -1.218 0.000 0.844 156 G HN 0.656 nan 8.290 nan 0.000 0.571 157 W N 0.899 121.763 121.300 -0.726 0.000 2.538 157 W HA -0.056 4.604 4.660 -0.000 0.000 0.254 157 W C 1.093 177.521 176.519 -0.153 0.000 1.249 157 W CA 0.472 57.645 57.345 -0.286 0.000 1.253 157 W CB -0.716 28.718 29.460 -0.043 0.000 1.130 157 W HN 0.810 nan 8.180 nan 0.000 0.618 158 W N 1.318 122.504 121.300 -0.190 0.000 3.256 158 W HA 0.282 4.942 4.660 -0.000 0.000 0.269 158 W C 0.733 177.227 176.519 -0.042 0.000 1.310 158 W CA 0.013 57.282 57.345 -0.126 0.000 1.673 158 W CB -1.396 27.837 29.460 -0.378 0.000 1.115 158 W HN -0.308 nan 8.180 nan 0.000 0.686 159 N N 1.023 119.517 118.700 -0.343 0.000 2.273 159 N HA -0.026 4.714 4.740 -0.000 0.000 0.231 159 N C 1.504 176.964 175.510 -0.084 0.000 1.134 159 N CA 1.126 54.073 53.050 -0.173 0.000 0.856 159 N CB -0.032 38.294 38.487 -0.268 0.000 1.068 159 N HN 0.341 nan 8.380 nan 0.000 0.510 160 T N -3.198 111.336 114.554 -0.034 0.000 2.833 160 T HA -0.088 4.262 4.350 -0.000 0.000 0.269 160 T C 1.837 176.536 174.700 -0.002 0.000 1.054 160 T CA 1.327 63.419 62.100 -0.012 0.000 1.135 160 T CB -0.307 68.572 68.868 0.017 0.000 0.869 160 T HN 0.164 nan 8.240 nan 0.000 0.466 161 G N 0.897 109.706 108.800 0.015 0.000 2.985 161 G HA2 0.486 4.446 3.960 -0.000 0.000 0.209 161 G HA3 0.486 4.446 3.960 -0.000 0.000 0.209 161 G C 0.582 175.488 174.900 0.010 0.000 1.165 161 G CA -0.004 45.106 45.100 0.017 0.000 0.776 161 G HN 0.856 nan 8.290 nan 0.000 0.541 162 A N 0.327 123.149 122.820 0.002 0.000 2.546 162 A HA 0.554 4.874 4.320 -0.000 0.000 0.243 162 A C 1.765 179.348 177.584 -0.002 0.000 1.063 162 A CA 0.589 52.626 52.037 0.000 0.000 0.757 162 A CB 0.513 19.508 19.000 -0.008 0.000 0.991 162 A HN 0.686 nan 8.150 nan 0.000 0.503 163 A N 2.590 125.410 122.820 -0.000 0.000 1.873 163 A HA 0.262 4.582 4.320 -0.000 0.000 0.215 163 A C 1.458 179.040 177.584 -0.003 0.000 1.186 163 A CA 2.019 54.056 52.037 -0.001 0.000 0.616 163 A CB -0.631 18.368 19.000 -0.001 0.000 0.823 163 A HN 1.513 nan 8.150 nan 0.000 0.442 164 T N -4.089 110.462 114.554 -0.004 0.000 2.864 164 T HA 0.632 4.982 4.350 -0.000 0.000 0.289 164 T C -0.629 174.066 174.700 -0.008 0.000 1.082 164 T CA -0.970 61.126 62.100 -0.006 0.000 1.009 164 T CB 1.748 70.612 68.868 -0.006 0.000 1.234 164 T HN 0.104 nan 8.240 nan 0.000 0.526 165 E N -0.324 119.870 120.200 -0.009 0.000 2.446 165 E HA 0.616 4.966 4.350 -0.000 0.000 0.251 165 E C 1.657 178.252 176.600 -0.009 0.000 1.087 165 E CA -0.491 55.902 56.400 -0.012 0.000 0.937 165 E CB 0.723 30.413 29.700 -0.016 0.000 1.254 165 E HN 0.806 nan 8.360 nan 0.000 0.479 166 A N 0.816 123.631 122.820 -0.008 0.000 1.997 166 A HA -0.239 4.081 4.320 -0.000 0.000 0.221 166 A C 1.213 178.792 177.584 -0.009 0.000 1.172 166 A CA 2.589 54.624 52.037 -0.003 0.000 0.645 166 A CB -0.472 18.528 19.000 -0.000 0.000 0.813 166 A HN 0.600 nan 8.150 nan 0.000 0.454 167 D N -3.188 117.205 120.400 -0.012 0.000 2.469 167 D HA 0.047 4.687 4.640 -0.000 0.000 0.240 167 D C 0.118 176.410 176.300 -0.012 0.000 1.087 167 D CA 0.052 54.044 54.000 -0.013 0.000 0.876 167 D CB -0.211 40.579 40.800 -0.016 0.000 1.160 167 D HN 0.304 nan 8.370 nan 0.000 0.497 168 N N 0.685 119.384 118.700 -0.001 0.000 2.549 168 N HA 0.202 4.942 4.740 -0.000 0.000 0.281 168 N C -0.217 175.300 175.510 0.012 0.000 1.084 168 N CA -0.313 52.737 53.050 -0.001 0.000 0.862 168 N CB 1.603 40.087 38.487 -0.006 0.000 1.333 168 N HN -0.111 nan 8.380 nan 0.000 0.523 169 R N 2.022 122.537 120.500 0.025 0.000 2.334 169 R HA 0.271 4.611 4.340 -0.000 0.000 0.220 169 R C 1.032 177.400 176.300 0.114 0.000 0.917 169 R CA 0.294 56.431 56.100 0.062 0.000 1.073 169 R CB -0.008 30.327 30.300 0.059 0.000 1.056 169 R HN 0.789 nan 8.270 nan 0.000 0.506 170 G N 0.896 109.731 108.800 0.059 0.000 2.562 170 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.250 170 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.250 170 G C -0.189 174.782 174.900 0.118 0.000 1.269 170 G CA 0.019 45.134 45.100 0.026 0.000 0.919 170 G HN 0.416 nan 8.290 nan 0.000 0.574 171 Y N -0.682 119.611 120.300 -0.011 0.000 4.177 171 Y HA -0.238 4.312 4.550 -0.000 0.000 0.227 171 Y C 1.988 177.874 175.900 -0.023 0.000 1.154 171 Y CA 1.747 59.843 58.100 -0.007 0.000 1.887 171 Y CB -1.546 36.911 38.460 -0.005 0.000 1.594 171 Y HN 0.603 nan 8.280 nan 0.000 0.668 172 K N -0.479 119.933 120.400 0.019 0.000 2.214 172 K HA 0.190 4.510 4.320 -0.000 0.000 0.201 172 K C 0.701 177.317 176.600 0.026 0.000 1.049 172 K CA 0.769 57.059 56.287 0.005 0.000 0.978 172 K CB 0.236 32.703 32.500 -0.054 0.000 0.842 172 K HN 0.098 nan 8.250 nan 0.000 0.474 173 V N 2.994 122.890 119.914 -0.031 0.000 2.617 173 V HA 0.010 4.130 4.120 -0.000 0.000 0.304 173 V C 0.289 176.249 176.094 -0.224 0.000 1.040 173 V CA -0.228 62.034 62.300 -0.064 0.000 1.149 173 V CB -0.167 31.589 31.823 -0.112 0.000 0.914 173 V HN 0.179 nan 8.190 nan 0.000 0.487 174 R N 2.366 122.762 120.500 -0.173 0.000 2.459 174 R HA 0.457 4.797 4.340 -0.000 0.000 0.281 174 R C -0.671 175.443 176.300 -0.310 0.000 1.050 174 R CA -0.619 55.364 56.100 -0.196 0.000 1.055 174 R CB 0.757 31.016 30.300 -0.069 0.000 1.045 174 R HN 0.819 nan 8.270 nan 0.000 0.495 175 H N 1.363 120.403 119.070 -0.050 0.000 2.488 175 H HA 0.125 4.681 4.556 -0.000 0.000 0.322 175 H C -0.287 174.879 175.328 -0.270 0.000 1.078 175 H CA -0.796 55.175 56.048 -0.129 0.000 1.260 175 H CB 1.042 30.741 29.762 -0.104 0.000 1.425 175 H HN -0.009 nan 8.280 nan 0.000 0.471 176 K N 2.878 123.208 120.400 -0.117 0.000 2.438 176 K HA -0.144 4.176 4.320 -0.000 0.000 0.270 176 K C 1.137 177.550 176.600 -0.311 0.000 1.095 176 K CA 1.340 57.501 56.287 -0.210 0.000 1.174 176 K CB -0.235 32.192 32.500 -0.122 0.000 0.830 176 K HN 1.096 nan 8.250 nan 0.000 0.487 177 G N 3.207 111.722 108.800 -0.475 0.000 3.692 177 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.265 177 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.265 177 G C 0.427 174.942 174.900 -0.642 0.000 1.733 177 G CA -0.049 44.786 45.100 -0.442 0.000 1.144 177 G HN 0.884 nan 8.290 nan 0.000 0.602 178 G N -0.430 108.105 108.800 -0.440 0.000 2.225 178 G HA2 0.377 4.337 3.960 -0.000 0.000 0.245 178 G HA3 0.377 4.337 3.960 -0.000 0.000 0.245 178 G C 0.105 174.679 174.900 -0.545 0.000 1.249 178 G CA 0.638 45.505 45.100 -0.389 0.000 0.919 178 G HN 0.639 nan 8.290 nan 0.000 0.486 179 Y N 1.430 121.401 120.300 -0.548 0.000 2.584 179 Y HA 0.314 4.864 4.550 -0.000 0.000 0.254 179 Y C 0.242 175.683 175.900 -0.765 0.000 1.177 179 Y CA -1.213 56.473 58.100 -0.689 0.000 1.216 179 Y CB 0.414 38.472 38.460 -0.670 0.000 1.172 179 Y HN 0.520 nan 8.280 nan 0.000 0.529 180 F N 1.219 121.266 119.950 0.161 0.000 2.597 180 F HA 0.425 4.951 4.527 -0.000 0.000 0.336 180 F C -2.086 173.767 175.800 0.087 0.000 1.432 180 F CA -3.045 55.019 58.000 0.107 0.000 1.120 180 F CB -0.589 38.451 39.000 0.066 0.000 1.253 180 F HN -0.116 nan 8.300 nan 0.000 0.546 181 P HA 0.201 nan 4.420 nan 0.000 0.269 181 P C 0.162 177.549 177.300 0.146 0.000 1.209 181 P CA -0.044 63.154 63.100 0.163 0.000 0.776 181 P CB 1.746 33.554 31.700 0.180 0.000 0.876 182 V N -0.526 119.452 119.914 0.107 0.000 3.385 182 V HA 0.546 4.666 4.120 -0.000 0.000 0.301 182 V C 0.556 176.681 176.094 0.052 0.000 1.082 182 V CA -0.754 61.589 62.300 0.072 0.000 1.085 182 V CB -0.549 31.302 31.823 0.046 0.000 1.152 182 V HN 0.797 nan 8.190 nan 0.000 0.465 183 A N 2.088 124.915 122.820 0.013 0.000 2.466 183 A HA 0.466 4.786 4.320 -0.000 0.000 0.238 183 A C -0.591 176.935 177.584 -0.095 0.000 1.074 183 A CA -0.359 51.654 52.037 -0.040 0.000 0.774 183 A CB -0.569 18.400 19.000 -0.053 0.000 1.015 183 A HN 0.959 nan 8.150 nan 0.000 0.498 184 P HA 0.020 nan 4.420 nan 0.000 0.249 184 P C 0.394 177.605 177.300 -0.147 0.000 1.229 184 P CA 0.418 63.335 63.100 -0.304 0.000 0.788 184 P CB -0.011 31.325 31.700 -0.608 0.000 1.072 185 N N 0.411 119.137 118.700 0.042 0.000 2.223 185 N HA -0.117 4.623 4.740 -0.000 0.000 0.185 185 N C 0.684 176.265 175.510 0.119 0.000 1.016 185 N CA 0.899 54.069 53.050 0.199 0.000 0.863 185 N CB -0.337 38.301 38.487 0.253 0.000 0.983 185 N HN 0.115 nan 8.380 nan 0.000 0.429 186 D N 0.538 120.988 120.400 0.083 0.000 2.393 186 D HA 0.058 4.698 4.640 -0.000 0.000 0.232 186 D C 0.260 176.566 176.300 0.009 0.000 1.192 186 D CA 0.073 54.129 54.000 0.094 0.000 0.882 186 D CB 0.495 41.354 40.800 0.099 0.000 1.038 186 D HN 0.108 nan 8.370 nan 0.000 0.499 187 Q N 2.802 122.565 119.800 -0.063 0.000 2.425 187 Q HA -0.052 4.288 4.340 -0.000 0.000 0.204 187 Q C 0.090 175.806 176.000 -0.473 0.000 0.933 187 Q CA 0.483 56.093 55.803 -0.323 0.000 0.939 187 Q CB 0.458 28.886 28.738 -0.517 0.000 1.044 187 Q HN 0.675 nan 8.270 nan 0.000 0.513 188 Y N -0.997 119.307 120.300 0.008 0.000 2.681 188 Y HA 0.105 4.655 4.550 -0.000 0.000 0.267 188 Y C 1.714 177.622 175.900 0.014 0.000 1.166 188 Y CA -0.331 57.775 58.100 0.010 0.000 1.209 188 Y CB 0.188 38.652 38.460 0.007 0.000 1.161 188 Y HN -0.193 nan 8.280 nan 0.000 0.534 189 V N 0.049 120.022 119.914 0.097 0.000 2.231 189 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 189 V C 1.719 177.853 176.094 0.067 0.000 1.054 189 V CA 2.372 64.715 62.300 0.072 0.000 1.015 189 V CB -0.196 31.648 31.823 0.033 0.000 0.638 189 V HN 0.372 nan 8.190 nan 0.000 0.444 190 D N -0.498 119.930 120.400 0.046 0.000 2.178 190 D HA -0.105 4.535 4.640 -0.000 0.000 0.202 190 D C 2.054 178.393 176.300 0.066 0.000 0.974 190 D CA 0.857 54.883 54.000 0.044 0.000 0.841 190 D CB -0.210 40.603 40.800 0.022 0.000 0.953 190 D HN 0.315 nan 8.370 nan 0.000 0.478 191 L N 0.442 121.722 121.223 0.095 0.000 2.027 191 L HA -0.114 4.226 4.340 -0.000 0.000 0.206 191 L C 2.362 179.301 176.870 0.115 0.000 1.074 191 L CA 1.165 56.075 54.840 0.115 0.000 0.745 191 L CB -0.010 42.156 42.059 0.177 0.000 0.898 191 L HN -0.031 nan 8.230 nan 0.000 0.433 192 R N -0.260 120.318 120.500 0.131 0.000 2.096 192 R HA -0.173 4.167 4.340 -0.000 0.000 0.235 192 R C 1.759 178.116 176.300 0.096 0.000 1.127 192 R CA 1.538 57.712 56.100 0.122 0.000 0.968 192 R CB -0.278 30.088 30.300 0.110 0.000 0.861 192 R HN 0.447 nan 8.270 nan 0.000 0.440 193 D N 0.545 120.993 120.400 0.079 0.000 2.144 193 D HA -0.115 4.525 4.640 -0.000 0.000 0.200 193 D C 1.666 178.002 176.300 0.059 0.000 0.978 193 D CA 1.228 55.267 54.000 0.064 0.000 0.833 193 D CB 0.030 40.861 40.800 0.051 0.000 0.961 193 D HN 0.187 nan 8.370 nan 0.000 0.470 194 K N -0.052 120.385 120.400 0.062 0.000 2.057 194 K HA -0.024 4.296 4.320 -0.000 0.000 0.206 194 K C 2.261 178.898 176.600 0.061 0.000 1.050 194 K CA 0.848 57.171 56.287 0.060 0.000 0.935 194 K CB -0.049 32.492 32.500 0.068 0.000 0.715 194 K HN 0.128 nan 8.250 nan 0.000 0.439 195 M N 0.318 119.956 119.600 0.063 0.000 2.086 195 M HA -0.166 4.314 4.480 -0.000 0.000 0.261 195 M C 2.221 178.539 176.300 0.030 0.000 1.067 195 M CA 1.249 56.573 55.300 0.040 0.000 1.116 195 M CB -0.330 32.292 32.600 0.038 0.000 1.348 195 M HN 0.110 nan 8.290 nan 0.000 0.407 196 L N 0.118 121.375 121.223 0.057 0.000 2.093 196 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 196 L C 2.270 179.167 176.870 0.045 0.000 1.085 196 L CA 1.956 56.832 54.840 0.060 0.000 0.755 196 L CB -0.940 41.168 42.059 0.083 0.000 0.904 196 L HN 0.210 nan 8.230 nan 0.000 0.435 197 T N 0.010 114.589 114.554 0.043 0.000 2.746 197 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 197 T C 1.713 176.426 174.700 0.022 0.000 1.039 197 T CA 1.506 63.627 62.100 0.034 0.000 1.142 197 T CB -0.298 68.588 68.868 0.030 0.000 0.866 197 T HN 0.354 nan 8.240 nan 0.000 0.444 198 N N 1.130 119.838 118.700 0.014 0.000 2.188 198 N HA 0.057 4.797 4.740 -0.000 0.000 0.184 198 N C 1.854 177.371 175.510 0.012 0.000 1.018 198 N CA 0.746 53.789 53.050 -0.011 0.000 0.858 198 N CB -0.485 38.001 38.487 -0.001 0.000 0.989 198 N HN 0.345 nan 8.380 nan 0.000 0.426 199 L N 0.519 121.739 121.223 -0.005 0.000 2.027 199 L HA -0.067 4.273 4.340 -0.000 0.000 0.206 199 L C 2.131 179.105 176.870 0.173 0.000 1.074 199 L CA 0.877 55.698 54.840 -0.031 0.000 0.745 199 L CB -0.365 41.523 42.059 -0.285 0.000 0.898 199 L HN 0.089 nan 8.230 nan 0.000 0.433 200 I N 0.102 120.735 120.570 0.104 0.000 2.286 200 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 200 I C 1.936 178.102 176.117 0.082 0.000 1.115 200 I CA 1.064 62.429 61.300 0.109 0.000 1.392 200 I CB -0.370 37.674 38.000 0.075 0.000 1.065 200 I HN 0.351 nan 8.210 nan 0.000 0.418 201 N N 0.148 118.881 118.700 0.055 0.000 2.459 201 N HA -0.059 4.681 4.740 -0.000 0.000 0.181 201 N C 1.235 176.761 175.510 0.028 0.000 1.046 201 N CA 0.743 53.807 53.050 0.024 0.000 0.904 201 N CB -0.002 38.480 38.487 -0.008 0.000 0.964 201 N HN 0.133 nan 8.380 nan 0.000 0.444 202 S N -0.622 115.131 115.700 0.087 0.000 2.573 202 S HA 0.318 4.788 4.470 -0.000 0.000 0.244 202 S C 1.194 175.814 174.600 0.033 0.000 0.984 202 S CA 0.135 58.391 58.200 0.093 0.000 1.001 202 S CB 0.148 63.466 63.200 0.196 0.000 0.788 202 S HN 0.512 nan 8.310 nan 0.000 0.456 203 G N 1.203 110.008 108.800 0.009 0.000 2.162 203 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.260 203 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.260 203 G C 0.013 174.825 174.900 -0.147 0.000 0.976 203 G CA -0.335 44.714 45.100 -0.087 0.000 0.655 203 G HN 0.492 nan 8.290 nan 0.000 0.533 204 F N 1.138 121.028 119.950 -0.100 0.000 2.538 204 F HA 0.390 4.917 4.527 -0.000 0.000 0.371 204 F C 1.190 176.939 175.800 -0.086 0.000 1.087 204 F CA -0.530 57.387 58.000 -0.138 0.000 1.250 204 F CB 0.556 39.443 39.000 -0.188 0.000 1.110 204 F HN -0.067 nan 8.300 nan 0.000 0.570 205 I N 5.728 126.312 120.570 0.025 0.000 2.337 205 I HA 0.086 4.256 4.170 -0.000 0.000 0.291 205 I C -0.247 175.867 176.117 -0.005 0.000 1.046 205 I CA -0.258 61.036 61.300 -0.010 0.000 1.324 205 I CB 0.691 38.634 38.000 -0.095 0.000 1.409 205 I HN 0.324 nan 8.210 nan 0.000 0.494 206 L N 7.629 128.905 121.223 0.089 0.000 2.435 206 L HA 0.366 4.706 4.340 -0.000 0.000 0.253 206 L C 0.834 177.873 176.870 0.281 0.000 1.087 206 L CA 0.173 55.136 54.840 0.204 0.000 0.950 206 L CB 0.956 43.119 42.059 0.173 0.000 1.304 206 L HN 0.674 nan 8.230 nan 0.000 0.453 207 E N 0.985 121.458 120.200 0.455 0.000 2.357 207 E HA 0.161 4.511 4.350 -0.000 0.000 0.190 207 E C 0.536 177.134 176.600 -0.005 0.000 1.022 207 E CA -0.238 56.269 56.400 0.177 0.000 1.068 207 E CB 0.807 30.573 29.700 0.110 0.000 1.465 207 E HN 0.395 nan 8.360 nan 0.000 0.503 208 K N 0.612 120.870 120.400 -0.236 0.000 2.797 208 K HA 0.077 4.397 4.320 -0.000 0.000 0.307 208 K C 1.085 177.308 176.600 -0.628 0.000 1.072 208 K CA 0.377 56.407 56.287 -0.428 0.000 0.981 208 K CB -0.390 31.881 32.500 -0.382 0.000 1.078 208 K HN 0.165 nan 8.250 nan 0.000 0.459 209 G N 2.540 111.014 108.800 -0.542 0.000 3.100 209 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.246 209 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.246 209 G C -0.350 174.100 174.900 -0.749 0.000 0.898 209 G CA 0.164 44.985 45.100 -0.465 0.000 1.934 209 G HN 0.320 nan 8.290 nan 0.000 0.600 210 H N 0.627 119.557 119.070 -0.233 0.000 2.652 210 H HA 0.329 4.885 4.556 -0.000 0.000 0.298 210 H C -0.014 175.309 175.328 -0.008 0.000 1.076 210 H CA -0.308 55.637 56.048 -0.172 0.000 1.360 210 H CB 0.448 30.203 29.762 -0.011 0.000 1.421 210 H HN 0.539 nan 8.280 nan 0.000 0.464 211 H N 0.426 119.553 119.070 0.095 0.000 2.731 211 H HA 0.292 4.848 4.556 -0.000 0.000 0.368 211 H C -0.172 175.176 175.328 0.033 0.000 1.168 211 H CA -0.940 55.126 56.048 0.029 0.000 1.181 211 H CB 2.509 32.244 29.762 -0.045 0.000 1.743 211 H HN 0.524 nan 8.280 nan 0.000 0.547 212 E N 2.212 122.501 120.200 0.147 0.000 2.114 212 E HA 0.390 4.740 4.350 -0.000 0.000 0.266 212 E C -1.638 174.961 176.600 -0.002 0.000 0.896 212 E CA -0.596 55.854 56.400 0.084 0.000 0.750 212 E CB 1.524 31.273 29.700 0.082 0.000 1.121 212 E HN 0.253 nan 8.360 nan 0.000 0.413 213 V N 3.435 123.314 119.914 -0.058 0.000 2.823 213 V HA 0.897 5.017 4.120 -0.000 0.000 0.312 213 V C -0.498 175.506 176.094 -0.151 0.000 1.072 213 V CA -0.143 62.046 62.300 -0.185 0.000 0.937 213 V CB 1.976 33.565 31.823 -0.390 0.000 1.013 213 V HN 0.710 nan 8.190 nan 0.000 0.430 214 G N 2.221 110.973 108.800 -0.080 0.000 2.620 214 G HA2 0.603 4.563 3.960 -0.000 0.000 0.301 214 G HA3 0.603 4.563 3.960 -0.000 0.000 0.301 214 G C -1.346 173.663 174.900 0.181 0.000 1.347 214 G CA -0.309 44.781 45.100 -0.016 0.000 0.971 214 G HN 1.007 nan 8.290 nan 0.000 0.488 215 S N 0.676 116.436 115.700 0.101 0.000 2.673 215 S HA 0.601 5.071 4.470 -0.000 0.000 0.256 215 S C 0.809 175.427 174.600 0.031 0.000 1.141 215 S CA 0.972 59.258 58.200 0.143 0.000 1.109 215 S CB -0.020 63.252 63.200 0.121 0.000 1.101 215 S HN 2.557 nan 8.310 nan 0.000 0.471 216 G N 4.214 113.093 108.800 0.131 0.000 2.561 216 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.289 216 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.289 216 G C 0.936 175.919 174.900 0.138 0.000 1.169 216 G CA 0.307 45.524 45.100 0.195 0.000 0.980 216 G HN 1.608 nan 8.290 nan 0.000 0.550 217 G N 0.263 109.105 108.800 0.071 0.000 2.880 217 G HA2 0.364 4.324 3.960 -0.000 0.000 0.209 217 G HA3 0.364 4.324 3.960 -0.000 0.000 0.209 217 G C 0.798 175.396 174.900 -0.504 0.000 1.157 217 G CA 1.321 46.249 45.100 -0.286 0.000 0.779 217 G HN 0.796 nan 8.290 nan 0.000 0.539 218 Q N 0.190 119.662 119.800 -0.547 0.000 2.299 218 Q HA 0.609 4.948 4.340 -0.000 0.000 0.246 218 Q C -0.555 175.027 176.000 -0.697 0.000 0.935 218 Q CA -0.299 54.924 55.803 -0.967 0.000 0.887 218 Q CB 1.271 29.358 28.738 -1.084 0.000 1.223 218 Q HN 0.203 nan 8.270 nan 0.000 0.439 219 A N 2.895 125.145 122.820 -0.949 0.000 2.609 219 A HA 0.647 4.967 4.320 -0.000 0.000 0.291 219 A C -1.717 175.325 177.584 -0.904 0.000 1.096 219 A CA -0.599 50.930 52.037 -0.846 0.000 0.684 219 A CB 2.128 20.621 19.000 -0.845 0.000 1.282 219 A HN 0.753 nan 8.150 nan 0.000 0.412 220 E N 0.412 120.376 120.200 -0.393 0.000 2.354 220 E HA 0.551 4.901 4.350 -0.000 0.000 0.283 220 E C -2.083 174.592 176.600 0.126 0.000 0.938 220 E CA -0.430 55.940 56.400 -0.050 0.000 0.777 220 E CB 1.543 31.226 29.700 -0.028 0.000 1.222 220 E HN 0.568 nan 8.360 nan 0.000 0.423 221 I N 4.809 125.595 120.570 0.361 0.000 2.521 221 I HA 0.207 4.377 4.170 -0.000 0.000 0.277 221 I C -0.230 176.038 176.117 0.252 0.000 1.054 221 I CA -0.990 60.503 61.300 0.322 0.000 1.117 221 I CB 0.920 39.169 38.000 0.415 0.000 1.217 221 I HN 0.390 nan 8.210 nan 0.000 0.469 222 N N 6.686 125.440 118.700 0.091 0.000 2.530 222 N HA 0.309 5.049 4.740 -0.000 0.000 0.277 222 N C -1.129 174.353 175.510 -0.047 0.000 1.168 222 N CA 0.031 53.022 53.050 -0.098 0.000 0.979 222 N CB 1.345 39.772 38.487 -0.099 0.000 1.141 222 N HN 0.471 nan 8.380 nan 0.000 0.459 223 Y N -2.106 118.105 120.300 -0.148 0.000 2.669 223 Y HA 0.416 4.966 4.550 -0.000 0.000 0.335 223 Y C 0.248 175.801 175.900 -0.578 0.000 1.116 223 Y CA -1.484 56.377 58.100 -0.398 0.000 1.081 223 Y CB 0.456 38.889 38.460 -0.044 0.000 1.297 223 Y HN 0.562 nan 8.280 nan 0.000 0.484 224 Q N 1.599 121.034 119.800 -0.608 0.000 2.361 224 Q HA 0.224 4.564 4.340 -0.000 0.000 0.276 224 Q C -0.467 175.441 176.000 -0.153 0.000 1.022 224 Q CA -0.520 55.061 55.803 -0.371 0.000 0.898 224 Q CB 0.393 28.914 28.738 -0.361 0.000 1.246 224 Q HN 0.605 nan 8.270 nan 0.000 0.410 225 F N 1.849 121.778 119.950 -0.036 0.000 2.527 225 F HA 0.371 4.898 4.527 -0.000 0.000 0.316 225 F C 0.072 175.901 175.800 0.048 0.000 1.258 225 F CA -0.579 57.427 58.000 0.009 0.000 1.314 225 F CB 0.308 39.279 39.000 -0.048 0.000 1.200 225 F HN 0.520 nan 8.300 nan 0.000 0.577 226 N N -1.484 117.453 118.700 0.394 0.000 3.020 226 N HA 0.255 4.994 4.740 -0.000 0.000 0.248 226 N C -1.699 174.175 175.510 0.607 0.000 1.480 226 N CA -0.278 52.984 53.050 0.353 0.000 0.874 226 N CB 2.031 40.654 38.487 0.227 0.000 1.433 226 N HN 0.866 nan 8.380 nan 0.000 0.530 227 S N 0.396 116.393 115.700 0.495 0.000 2.572 227 S HA 0.164 4.634 4.470 -0.000 0.000 0.279 227 S C 1.905 176.669 174.600 0.273 0.000 1.341 227 S CA -0.514 57.869 58.200 0.304 0.000 1.043 227 S CB 0.691 63.980 63.200 0.148 0.000 0.887 227 S HN 0.619 nan 8.310 nan 0.000 0.516 228 L N 1.447 122.813 121.223 0.239 0.000 2.054 228 L HA -0.269 4.071 4.340 -0.000 0.000 0.240 228 L C 2.486 179.427 176.870 0.119 0.000 1.107 228 L CA 2.443 57.354 54.840 0.119 0.000 0.833 228 L CB -0.597 41.486 42.059 0.041 0.000 0.929 228 L HN 0.833 nan 8.230 nan 0.000 0.447 229 L N -0.616 120.634 121.223 0.044 0.000 1.971 229 L HA -0.311 4.029 4.340 -0.000 0.000 0.215 229 L C 2.535 179.455 176.870 0.083 0.000 1.072 229 L CA 2.114 56.971 54.840 0.027 0.000 0.758 229 L CB -1.081 40.899 42.059 -0.132 0.000 0.889 229 L HN 0.413 nan 8.230 nan 0.000 0.433 230 H N -0.454 118.717 119.070 0.169 0.000 2.546 230 H HA 0.156 4.712 4.556 -0.000 0.000 0.277 230 H C 2.088 177.497 175.328 0.135 0.000 1.004 230 H CA 0.867 56.990 56.048 0.125 0.000 1.231 230 H CB -0.368 29.447 29.762 0.087 0.000 1.382 230 H HN 0.570 nan 8.280 nan 0.000 0.580 231 A N 0.606 123.614 122.820 0.313 0.000 1.970 231 A HA 0.117 4.437 4.320 -0.000 0.000 0.216 231 A C 2.588 180.411 177.584 0.398 0.000 1.170 231 A CA 1.054 53.321 52.037 0.384 0.000 0.645 231 A CB -0.405 18.856 19.000 0.436 0.000 0.816 231 A HN 0.378 nan 8.150 nan 0.000 0.447 232 A N -0.094 122.844 122.820 0.197 0.000 1.968 232 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 232 A C 1.747 179.093 177.584 -0.397 0.000 1.169 232 A CA 1.596 53.398 52.037 -0.393 0.000 0.638 232 A CB -0.396 18.099 19.000 -0.841 0.000 0.812 232 A HN 0.434 nan 8.150 nan 0.000 0.446 233 D N 0.282 120.660 120.400 -0.037 0.000 2.117 233 D HA -0.121 4.519 4.640 -0.000 0.000 0.198 233 D C 1.104 177.431 176.300 0.046 0.000 0.982 233 D CA 1.250 55.301 54.000 0.086 0.000 0.828 233 D CB -0.293 40.636 40.800 0.215 0.000 0.967 233 D HN 0.339 nan 8.370 nan 0.000 0.464 234 D N 0.191 120.634 120.400 0.072 0.000 2.178 234 D HA -0.132 4.508 4.640 -0.000 0.000 0.201 234 D C 1.974 178.445 176.300 0.285 0.000 0.980 234 D CA 0.520 54.564 54.000 0.073 0.000 0.842 234 D CB -0.139 40.691 40.800 0.050 0.000 0.948 234 D HN 0.137 nan 8.370 nan 0.000 0.472 235 M N 0.734 120.476 119.600 0.237 0.000 2.132 235 M HA -0.117 4.363 4.480 -0.000 0.000 0.263 235 M C 1.756 178.133 176.300 0.128 0.000 1.065 235 M CA 1.407 56.848 55.300 0.237 0.000 1.122 235 M CB -0.285 32.374 32.600 0.099 0.000 1.365 235 M HN -0.197 nan 8.290 nan 0.000 0.411 236 Q N -0.105 119.697 119.800 0.003 0.000 2.084 236 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 236 Q C 2.331 178.378 176.000 0.078 0.000 0.978 236 Q CA 1.504 57.297 55.803 -0.017 0.000 0.844 236 Q CB -0.867 27.851 28.738 -0.032 0.000 0.898 236 Q HN 0.556 nan 8.270 nan 0.000 0.426 237 L N -0.171 121.145 121.223 0.155 0.000 2.056 237 L HA -0.211 4.129 4.340 -0.000 0.000 0.207 237 L C 2.423 179.494 176.870 0.335 0.000 1.078 237 L CA 1.448 56.440 54.840 0.253 0.000 0.749 237 L CB -0.410 41.808 42.059 0.265 0.000 0.901 237 L HN 0.221 nan 8.230 nan 0.000 0.433 238 Y N 1.008 121.422 120.300 0.189 0.000 2.097 238 Y HA -0.332 4.218 4.550 -0.000 0.000 0.282 238 Y C 2.588 178.456 175.900 -0.053 0.000 1.152 238 Y CA 2.027 60.088 58.100 -0.065 0.000 1.136 238 Y CB -0.070 38.371 38.460 -0.032 0.000 0.975 238 Y HN 0.047 nan 8.280 nan 0.000 0.498 239 K N -0.957 119.387 120.400 -0.093 0.000 2.097 239 K HA -0.246 4.074 4.320 -0.000 0.000 0.206 239 K C 1.963 178.456 176.600 -0.177 0.000 1.049 239 K CA 1.740 57.800 56.287 -0.379 0.000 0.933 239 K CB -0.583 31.575 32.500 -0.571 0.000 0.717 239 K HN 0.432 nan 8.250 nan 0.000 0.442 240 Y N 1.609 121.814 120.300 -0.160 0.000 2.145 240 Y HA -0.169 4.381 4.550 -0.000 0.000 0.286 240 Y C 1.817 177.662 175.900 -0.091 0.000 1.145 240 Y CA 1.306 59.334 58.100 -0.119 0.000 1.148 240 Y CB -0.113 38.318 38.460 -0.048 0.000 0.981 240 Y HN -0.065 nan 8.280 nan 0.000 0.507 241 I N -0.624 119.936 120.570 -0.018 0.000 2.315 241 I HA -0.289 3.881 4.170 -0.000 0.000 0.248 241 I C 1.991 178.004 176.117 -0.174 0.000 1.117 241 I CA 0.653 61.982 61.300 0.049 0.000 1.404 241 I CB -0.321 37.745 38.000 0.110 0.000 1.071 241 I HN 0.233 nan 8.210 nan 0.000 0.419 242 I N 1.096 121.448 120.570 -0.362 0.000 2.202 242 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 242 I C 2.433 178.317 176.117 -0.389 0.000 1.091 242 I CA 1.681 62.681 61.300 -0.501 0.000 1.368 242 I CB -1.164 36.297 38.000 -0.899 0.000 1.058 242 I HN 0.217 nan 8.210 nan 0.000 0.410 243 K N 0.723 120.936 120.400 -0.313 0.000 2.057 243 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 243 K C 1.779 178.195 176.600 -0.307 0.000 1.049 243 K CA 1.853 58.001 56.287 -0.231 0.000 0.931 243 K CB -0.236 32.157 32.500 -0.178 0.000 0.714 243 K HN 0.353 nan 8.250 nan 0.000 0.440 244 N N -0.541 117.766 118.700 -0.655 0.000 2.416 244 N HA -0.050 4.690 4.740 -0.000 0.000 0.177 244 N C 1.343 176.397 175.510 -0.760 0.000 1.036 244 N CA 0.945 53.422 53.050 -0.955 0.000 0.901 244 N CB 0.225 37.568 38.487 -1.908 0.000 0.976 244 N HN 0.063 nan 8.380 nan 0.000 0.444 245 T N -0.035 114.248 114.554 -0.451 0.000 2.812 245 T HA -0.016 4.334 4.350 -0.000 0.000 0.264 245 T C 2.027 176.711 174.700 -0.027 0.000 1.042 245 T CA 1.114 63.194 62.100 -0.034 0.000 1.140 245 T CB -0.277 68.636 68.868 0.074 0.000 0.870 245 T HN 0.296 nan 8.240 nan 0.000 0.445 246 A N 1.241 124.025 122.820 -0.059 0.000 1.877 246 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 246 A C 2.171 179.772 177.584 0.027 0.000 1.186 246 A CA 1.103 53.142 52.037 0.003 0.000 0.620 246 A CB -1.057 17.946 19.000 0.005 0.000 0.822 246 A HN 0.690 nan 8.150 nan 0.000 0.443 247 W N 0.757 121.962 121.300 -0.159 0.000 2.338 247 W HA -0.186 4.474 4.660 -0.000 0.000 0.304 247 W C 1.946 178.410 176.519 -0.092 0.000 1.212 247 W CA 2.015 59.281 57.345 -0.132 0.000 1.264 247 W CB -0.276 29.063 29.460 -0.201 0.000 1.142 247 W HN 0.499 nan 8.180 nan 0.000 0.512 248 Q N -0.659 119.186 119.800 0.075 0.000 2.488 248 Q HA -0.080 4.260 4.340 -0.000 0.000 0.211 248 Q C 0.591 176.593 176.000 0.003 0.000 0.967 248 Q CA 0.640 56.477 55.803 0.057 0.000 0.926 248 Q CB -0.165 28.648 28.738 0.124 0.000 0.992 248 Q HN 0.260 nan 8.270 nan 0.000 0.506 249 N N -0.334 118.353 118.700 -0.021 0.000 2.401 249 N HA 0.100 4.840 4.740 -0.000 0.000 0.264 249 N C 0.084 175.560 175.510 -0.056 0.000 1.238 249 N CA 0.411 53.450 53.050 -0.017 0.000 0.889 249 N CB 1.479 39.980 38.487 0.023 0.000 1.196 249 N HN 0.247 nan 8.380 nan 0.000 0.511 250 G N 1.283 110.000 108.800 -0.140 0.000 2.225 250 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.267 250 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.267 250 G C 0.159 174.968 174.900 -0.151 0.000 1.024 250 G CA 0.673 45.665 45.100 -0.180 0.000 0.784 250 G HN 0.199 nan 8.290 nan 0.000 0.507 251 K N -1.094 119.222 120.400 -0.140 0.000 2.349 251 K HA 0.838 5.158 4.320 -0.000 0.000 0.243 251 K C -0.514 176.063 176.600 -0.038 0.000 1.058 251 K CA -0.378 55.888 56.287 -0.035 0.000 0.871 251 K CB 1.670 34.208 32.500 0.065 0.000 1.337 251 K HN 0.242 nan 8.250 nan 0.000 0.469 252 T N 0.026 114.643 114.554 0.105 0.000 3.011 252 T HA 0.425 4.775 4.350 -0.000 0.000 0.303 252 T C -1.277 173.574 174.700 0.251 0.000 0.997 252 T CA -0.524 61.715 62.100 0.231 0.000 1.007 252 T CB 0.823 69.843 68.868 0.254 0.000 1.017 252 T HN 0.144 nan 8.240 nan 0.000 0.443 253 V N 4.149 124.185 119.914 0.204 0.000 2.612 253 V HA 0.779 4.899 4.120 -0.000 0.000 0.301 253 V C 0.561 176.770 176.094 0.191 0.000 1.046 253 V CA -0.498 61.882 62.300 0.134 0.000 0.946 253 V CB 1.915 33.702 31.823 -0.061 0.000 1.003 253 V HN 0.977 nan 8.190 nan 0.000 0.459 254 T N 3.042 117.715 114.554 0.197 0.000 2.886 254 T HA 0.535 4.885 4.350 -0.000 0.000 0.292 254 T C -0.361 174.429 174.700 0.150 0.000 1.012 254 T CA -0.247 61.996 62.100 0.237 0.000 0.982 254 T CB 0.753 69.800 68.868 0.298 0.000 1.018 254 T HN 0.380 nan 8.240 nan 0.000 0.451 255 F N 3.729 123.783 119.950 0.174 0.000 2.641 255 F HA 0.357 4.884 4.527 -0.000 0.000 0.302 255 F C 1.282 177.168 175.800 0.143 0.000 1.098 255 F CA -0.693 57.417 58.000 0.183 0.000 1.318 255 F CB 0.310 39.393 39.000 0.137 0.000 1.035 255 F HN 0.524 nan 8.300 nan 0.000 0.551 256 M N -0.002 119.746 119.600 0.246 0.000 2.249 256 M HA 0.199 4.679 4.480 -0.000 0.000 0.340 256 M C -1.982 174.394 176.300 0.128 0.000 1.166 256 M CA -1.252 54.132 55.300 0.141 0.000 1.115 256 M CB 0.324 32.958 32.600 0.056 0.000 1.606 256 M HN -0.215 nan 8.290 nan 0.000 0.448 257 P HA -0.118 nan 4.420 nan 0.000 0.216 257 P C -0.219 177.098 177.300 0.028 0.000 1.150 257 P CA 1.731 64.855 63.100 0.039 0.000 0.843 257 P CB 0.122 31.806 31.700 -0.026 0.000 0.787 258 K N -1.380 119.020 120.400 0.001 0.000 2.895 258 K HA 0.203 4.523 4.320 -0.000 0.000 0.191 258 K C -2.232 174.333 176.600 -0.059 0.000 1.117 258 K CA -1.672 54.599 56.287 -0.026 0.000 0.988 258 K CB 0.443 32.922 32.500 -0.034 0.000 1.181 258 K HN -0.086 nan 8.250 nan 0.000 0.598 259 P HA -0.004 nan 4.420 nan 0.000 0.227 259 P C -0.311 176.912 177.300 -0.128 0.000 1.161 259 P CA 0.370 63.406 63.100 -0.107 0.000 0.788 259 P CB 0.718 32.423 31.700 0.008 0.000 0.822 260 L N -0.122 121.024 121.223 -0.128 0.000 2.333 260 L HA 0.416 4.756 4.340 -0.000 0.000 0.280 260 L C -0.331 176.591 176.870 0.087 0.000 1.004 260 L CA -1.252 53.547 54.840 -0.068 0.000 0.820 260 L CB 1.769 43.759 42.059 -0.115 0.000 1.247 260 L HN -0.210 nan 8.230 nan 0.000 0.416 261 F N 3.152 123.103 119.950 0.001 0.000 2.377 261 F HA 0.583 5.110 4.527 -0.000 0.000 0.360 261 F C 0.828 176.746 175.800 0.196 0.000 1.147 261 F CA -0.283 57.762 58.000 0.075 0.000 1.170 261 F CB 0.346 39.381 39.000 0.058 0.000 1.339 261 F HN 0.609 nan 8.300 nan 0.000 0.552 262 G N 3.176 111.947 108.800 -0.047 0.000 2.200 262 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.145 262 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.145 262 G C -0.824 174.281 174.900 0.341 0.000 1.021 262 G CA -0.171 44.990 45.100 0.103 0.000 0.720 262 G HN 0.635 nan 8.290 nan 0.000 0.494 263 D N -0.190 120.400 120.400 0.316 0.000 2.579 263 D HA 0.276 4.916 4.640 -0.000 0.000 0.257 263 D C -0.455 175.850 176.300 0.009 0.000 1.176 263 D CA -0.611 53.572 54.000 0.304 0.000 0.914 263 D CB 1.168 42.274 40.800 0.510 0.000 1.431 263 D HN 0.019 nan 8.370 nan 0.000 0.454 264 N N -0.129 118.619 118.700 0.080 0.000 2.356 264 N HA 0.129 4.869 4.740 -0.000 0.000 0.252 264 N C 0.220 175.704 175.510 -0.044 0.000 1.241 264 N CA 0.337 53.366 53.050 -0.035 0.000 0.861 264 N CB 0.531 39.046 38.487 0.046 0.000 1.075 264 N HN 0.386 nan 8.380 nan 0.000 0.461 265 G N 1.183 109.876 108.800 -0.178 0.000 2.580 265 G HA2 0.227 4.187 3.960 -0.000 0.000 0.278 265 G HA3 0.227 4.187 3.960 -0.000 0.000 0.278 265 G C -0.879 174.067 174.900 0.077 0.000 1.212 265 G CA -0.399 44.676 45.100 -0.041 0.000 0.939 265 G HN 0.512 nan 8.290 nan 0.000 0.513 266 S N -0.761 115.001 115.700 0.104 0.000 2.456 266 S HA 0.674 5.144 4.470 -0.000 0.000 0.316 266 S C 0.425 175.063 174.600 0.064 0.000 1.089 266 S CA -0.332 57.926 58.200 0.098 0.000 1.101 266 S CB 1.395 64.677 63.200 0.136 0.000 0.995 266 S HN 0.970 nan 8.310 nan 0.000 0.468 267 G N 1.473 110.285 108.800 0.020 0.000 2.568 267 G HA2 0.668 4.628 3.960 -0.000 0.000 0.313 267 G HA3 0.668 4.628 3.960 -0.000 0.000 0.313 267 G C -1.054 173.629 174.900 -0.361 0.000 1.227 267 G CA -0.772 44.212 45.100 -0.192 0.000 0.979 267 G HN 0.616 nan 8.290 nan 0.000 0.486 268 M N 1.939 121.308 119.600 -0.386 0.000 2.065 268 M HA 0.310 4.790 4.480 -0.000 0.000 0.308 268 M C -1.050 175.086 176.300 -0.274 0.000 0.939 268 M CA -0.766 54.414 55.300 -0.200 0.000 0.890 268 M CB 0.119 32.752 32.600 0.054 0.000 1.383 268 M HN 0.633 nan 8.290 nan 0.000 0.381 269 H N 2.322 121.421 119.070 0.048 0.000 3.017 269 H HA 0.219 4.775 4.556 -0.000 0.000 0.276 269 H C -0.537 174.785 175.328 -0.010 0.000 1.062 269 H CA -0.277 55.763 56.048 -0.013 0.000 1.486 269 H CB -0.130 29.630 29.762 -0.003 0.000 1.507 269 H HN 0.507 nan 8.280 nan 0.000 0.508 270 C N 5.261 124.580 119.300 0.031 0.000 2.264 270 C HA 0.215 4.675 4.460 -0.000 0.000 0.324 270 C C 0.204 175.137 174.990 -0.094 0.000 1.267 270 C CA -0.806 58.238 59.018 0.043 0.000 1.618 270 C CB -0.598 27.238 27.740 0.161 0.000 2.278 270 C HN 0.827 nan 8.230 nan 0.000 0.499 271 H N 2.570 121.616 119.070 -0.040 0.000 2.527 271 H HA 0.372 4.928 4.556 -0.000 0.000 0.321 271 H C -0.286 174.851 175.328 -0.318 0.000 1.087 271 H CA 0.243 56.220 56.048 -0.119 0.000 1.337 271 H CB 1.238 30.950 29.762 -0.084 0.000 1.440 271 H HN 0.680 nan 8.280 nan 0.000 0.490 272 Q N 1.098 120.717 119.800 -0.302 0.000 2.433 272 Q HA 0.543 4.883 4.340 -0.000 0.000 0.279 272 Q C -0.951 174.798 176.000 -0.419 0.000 1.105 272 Q CA -0.953 54.494 55.803 -0.592 0.000 0.815 272 Q CB 2.801 31.065 28.738 -0.789 0.000 1.403 272 Q HN 0.802 nan 8.270 nan 0.000 0.435 273 S N -0.074 115.401 115.700 -0.375 0.000 2.614 273 S HA 0.519 4.989 4.470 -0.000 0.000 0.280 273 S C -1.736 172.893 174.600 0.048 0.000 1.111 273 S CA -0.927 57.191 58.200 -0.136 0.000 0.847 273 S CB 0.435 63.702 63.200 0.111 0.000 1.079 273 S HN 0.467 nan 8.310 nan 0.000 0.452 274 L N 1.581 122.869 121.223 0.108 0.000 2.322 274 L HA 0.722 5.062 4.340 -0.000 0.000 0.281 274 L C -1.273 175.771 176.870 0.290 0.000 1.014 274 L CA -0.399 54.553 54.840 0.186 0.000 0.815 274 L CB 1.266 43.391 42.059 0.111 0.000 1.247 274 L HN 0.755 nan 8.230 nan 0.000 0.421 275 W N 2.318 123.601 121.300 -0.027 0.000 2.882 275 W HA 0.638 5.298 4.660 -0.000 0.000 0.345 275 W C -0.389 176.134 176.519 0.006 0.000 1.125 275 W CA -0.779 56.581 57.345 0.025 0.000 1.167 275 W CB 1.726 31.262 29.460 0.127 0.000 1.431 275 W HN 0.200 nan 8.180 nan 0.000 0.543 276 K N 1.602 122.135 120.400 0.222 0.000 2.513 276 K HA 0.215 4.535 4.320 -0.000 0.000 0.251 276 K C -0.269 176.411 176.600 0.135 0.000 0.939 276 K CA -0.337 56.030 56.287 0.134 0.000 0.793 276 K CB 1.398 33.936 32.500 0.063 0.000 1.241 276 K HN 0.614 nan 8.250 nan 0.000 0.431 277 D N 2.211 122.684 120.400 0.121 0.000 2.921 277 D HA -0.227 4.413 4.640 -0.000 0.000 0.202 277 D C 0.608 176.996 176.300 0.147 0.000 1.082 277 D CA 2.075 56.140 54.000 0.108 0.000 1.014 277 D CB -0.680 40.163 40.800 0.072 0.000 1.120 277 D HN 1.020 nan 8.370 nan 0.000 0.416 278 G N -0.982 107.957 108.800 0.232 0.000 2.273 278 G HA2 0.277 4.237 3.960 -0.000 0.000 0.162 278 G HA3 0.277 4.237 3.960 -0.000 0.000 0.162 278 G C 0.041 175.182 174.900 0.401 0.000 1.006 278 G CA 0.501 45.782 45.100 0.302 0.000 0.704 278 G HN 1.037 nan 8.290 nan 0.000 0.487 279 A N 0.326 123.322 122.820 0.294 0.000 2.469 279 A HA 0.994 5.314 4.320 -0.000 0.000 0.299 279 A C -2.676 174.669 177.584 -0.397 0.000 1.098 279 A CA -1.483 50.566 52.037 0.019 0.000 0.737 279 A CB 2.159 21.135 19.000 -0.041 0.000 1.312 279 A HN 0.101 nan 8.150 nan 0.000 0.414 280 P HA 0.276 nan 4.420 nan 0.000 0.273 280 P C -0.518 176.423 177.300 -0.598 0.000 1.250 280 P CA 0.125 62.390 63.100 -1.392 0.000 0.793 280 P CB 0.933 31.928 31.700 -1.175 0.000 1.011 281 L N -0.060 120.880 121.223 -0.472 0.000 3.515 281 L HA 0.229 4.569 4.340 -0.000 0.000 0.322 281 L C 1.629 178.407 176.870 -0.154 0.000 1.225 281 L CA 0.543 55.254 54.840 -0.215 0.000 1.104 281 L CB -0.138 41.847 42.059 -0.124 0.000 1.506 281 L HN 0.195 nan 8.230 nan 0.000 0.624 282 M N -1.203 118.292 119.600 -0.175 0.000 2.428 282 M HA 0.193 4.673 4.480 -0.000 0.000 0.239 282 M C -0.041 176.225 176.300 -0.058 0.000 1.121 282 M CA 0.346 55.578 55.300 -0.112 0.000 1.019 282 M CB -0.166 32.367 32.600 -0.111 0.000 1.485 282 M HN 0.100 nan 8.290 nan 0.000 0.484 283 Y N 0.557 120.761 120.300 -0.160 0.000 2.528 283 Y HA 0.479 5.029 4.550 -0.000 0.000 0.335 283 Y C -1.091 174.748 175.900 -0.101 0.000 1.093 283 Y CA -0.783 57.241 58.100 -0.127 0.000 1.134 283 Y CB 1.258 39.639 38.460 -0.133 0.000 1.253 283 Y HN 0.042 nan 8.280 nan 0.000 0.478 284 D N 2.608 122.122 120.400 -1.476 0.000 2.115 284 D HA 0.031 4.671 4.640 -0.000 0.000 0.161 284 D C -0.139 175.555 176.300 -1.009 0.000 1.181 284 D CA -0.136 53.261 54.000 -1.004 0.000 0.868 284 D CB 0.545 41.106 40.800 -0.398 0.000 2.440 284 D HN 0.800 nan 8.370 nan 0.000 0.502 285 E N 0.532 120.316 120.200 -0.693 0.000 2.204 285 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 285 E C 1.112 177.622 176.600 -0.149 0.000 0.990 285 E CA 1.368 57.636 56.400 -0.221 0.000 0.821 285 E CB -0.379 29.364 29.700 0.073 0.000 0.750 285 E HN 0.396 nan 8.360 nan 0.000 0.477 286 T N -1.090 113.376 114.554 -0.146 0.000 3.745 286 T HA -0.103 4.247 4.350 -0.000 0.000 0.253 286 T C -0.148 174.506 174.700 -0.077 0.000 1.088 286 T CA -0.386 61.665 62.100 -0.083 0.000 0.969 286 T CB -0.958 67.869 68.868 -0.068 0.000 1.075 286 T HN 0.323 nan 8.240 nan 0.000 0.608 287 Y N 1.125 121.408 120.300 -0.028 0.000 2.310 287 Y HA 0.477 5.027 4.550 -0.000 0.000 0.326 287 Y C 0.973 176.892 175.900 0.031 0.000 1.151 287 Y CA -0.743 57.366 58.100 0.014 0.000 1.195 287 Y CB 0.746 39.239 38.460 0.055 0.000 1.210 287 Y HN 0.361 nan 8.280 nan 0.000 0.483 288 A N 3.365 125.602 122.820 -0.972 0.000 2.799 288 A HA -0.152 4.168 4.320 -0.000 0.000 0.274 288 A C 1.465 178.884 177.584 -0.275 0.000 1.393 288 A CA 1.654 53.239 52.037 -0.753 0.000 0.909 288 A CB -2.469 15.948 19.000 -0.973 0.000 1.012 288 A HN 2.583 nan 8.150 nan 0.000 0.653 289 G N -2.587 106.074 108.800 -0.232 0.000 2.225 289 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.264 289 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.264 289 G C -0.164 174.486 174.900 -0.417 0.000 1.060 289 G CA 0.352 45.272 45.100 -0.300 0.000 0.833 289 G HN 1.421 nan 8.290 nan 0.000 0.498 290 L N 1.533 122.583 121.223 -0.288 0.000 2.282 290 L HA 0.552 4.892 4.340 -0.000 0.000 0.288 290 L C 1.338 178.068 176.870 -0.234 0.000 1.033 290 L CA -0.365 54.357 54.840 -0.198 0.000 0.807 290 L CB 1.589 43.608 42.059 -0.067 0.000 1.209 290 L HN 0.454 nan 8.230 nan 0.000 0.423 291 S N 0.371 115.939 115.700 -0.219 0.000 2.608 291 S HA 0.082 4.552 4.470 -0.000 0.000 0.261 291 S C 0.471 174.980 174.600 -0.151 0.000 1.314 291 S CA -0.636 57.454 58.200 -0.183 0.000 0.992 291 S CB 0.943 64.062 63.200 -0.135 0.000 0.935 291 S HN 0.589 nan 8.310 nan 0.000 0.564 292 D N 0.543 120.864 120.400 -0.133 0.000 2.348 292 D HA 0.060 4.700 4.640 -0.000 0.000 0.216 292 D C 1.626 177.855 176.300 -0.119 0.000 0.970 292 D CA 0.880 54.783 54.000 -0.161 0.000 0.889 292 D CB -0.502 40.231 40.800 -0.112 0.000 0.912 292 D HN 0.651 nan 8.370 nan 0.000 0.524 293 T N -0.171 114.346 114.554 -0.062 0.000 2.851 293 T HA 0.003 4.353 4.350 -0.000 0.000 0.262 293 T C 2.014 176.720 174.700 0.010 0.000 1.043 293 T CA 1.093 63.196 62.100 0.004 0.000 1.140 293 T CB -0.032 68.832 68.868 -0.006 0.000 0.872 293 T HN 0.179 nan 8.240 nan 0.000 0.446 294 A N 1.833 124.612 122.820 -0.068 0.000 1.872 294 A HA -0.023 4.296 4.320 -0.000 0.000 0.214 294 A C 2.304 179.810 177.584 -0.131 0.000 1.187 294 A CA 1.236 53.211 52.037 -0.104 0.000 0.614 294 A CB -0.549 18.364 19.000 -0.145 0.000 0.826 294 A HN 0.308 nan 8.150 nan 0.000 0.442 295 R N -1.160 119.218 120.500 -0.203 0.000 2.103 295 R HA -0.209 4.131 4.340 -0.000 0.000 0.242 295 R C 1.942 178.136 176.300 -0.178 0.000 1.142 295 R CA 1.880 57.808 56.100 -0.287 0.000 0.960 295 R CB -0.402 29.716 30.300 -0.304 0.000 0.858 295 R HN 0.642 nan 8.270 nan 0.000 0.439 296 H N -1.436 117.612 119.070 -0.037 0.000 2.436 296 H HA -0.106 4.450 4.556 -0.000 0.000 0.294 296 H C 1.524 176.864 175.328 0.020 0.000 1.048 296 H CA 1.101 57.139 56.048 -0.015 0.000 1.353 296 H CB -0.432 29.324 29.762 -0.010 0.000 1.414 296 H HN 0.350 nan 8.280 nan 0.000 0.536 297 Y N 0.958 121.273 120.300 0.025 0.000 2.200 297 Y HA -0.156 4.394 4.550 -0.000 0.000 0.290 297 Y C 2.374 178.235 175.900 -0.064 0.000 1.137 297 Y CA 1.100 59.194 58.100 -0.011 0.000 1.163 297 Y CB -0.234 38.206 38.460 -0.034 0.000 0.988 297 Y HN 0.004 nan 8.280 nan 0.000 0.518 298 I N -0.172 120.485 120.570 0.144 0.000 2.286 298 I HA -0.270 3.900 4.170 -0.000 0.000 0.248 298 I C 2.615 178.728 176.117 -0.008 0.000 1.115 298 I CA 1.292 62.583 61.300 -0.015 0.000 1.392 298 I CB -0.895 36.918 38.000 -0.312 0.000 1.065 298 I HN 0.375 nan 8.210 nan 0.000 0.418 299 G N 0.618 109.430 108.800 0.020 0.000 2.418 299 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.217 299 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.217 299 G C 1.719 176.615 174.900 -0.006 0.000 1.158 299 G CA 0.833 45.956 45.100 0.039 0.000 0.771 299 G HN 0.489 nan 8.290 nan 0.000 0.545 300 G N 0.780 109.562 108.800 -0.030 0.000 2.402 300 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.216 300 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.216 300 G C 1.812 176.643 174.900 -0.116 0.000 1.162 300 G CA 0.676 45.729 45.100 -0.078 0.000 0.777 300 G HN 0.411 nan 8.290 nan 0.000 0.539 301 L N -0.038 121.114 121.223 -0.118 0.000 1.989 301 L HA -0.067 4.272 4.340 -0.000 0.000 0.211 301 L C 2.923 179.694 176.870 -0.165 0.000 1.071 301 L CA 0.910 55.619 54.840 -0.217 0.000 0.749 301 L CB -0.439 41.450 42.059 -0.284 0.000 0.890 301 L HN 0.195 nan 8.230 nan 0.000 0.431 302 L N -1.346 119.840 121.223 -0.061 0.000 2.141 302 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 302 L C 2.634 179.498 176.870 -0.010 0.000 1.094 302 L CA 0.916 55.763 54.840 0.010 0.000 0.763 302 L CB -0.747 41.354 42.059 0.069 0.000 0.908 302 L HN 0.340 nan 8.230 nan 0.000 0.437 303 H N -0.480 118.489 119.070 -0.170 0.000 2.333 303 H HA -0.110 4.446 4.556 -0.000 0.000 0.302 303 H C 2.060 177.193 175.328 -0.324 0.000 1.075 303 H CA 1.629 57.509 56.048 -0.279 0.000 1.348 303 H CB 0.076 29.576 29.762 -0.437 0.000 1.393 303 H HN 0.229 nan 8.280 nan 0.000 0.509 304 H N -0.223 118.578 119.070 -0.449 0.000 2.539 304 H HA 0.316 4.872 4.556 -0.000 0.000 0.267 304 H C 2.115 177.305 175.328 -0.231 0.000 0.982 304 H CA 0.617 56.340 56.048 -0.542 0.000 1.146 304 H CB -0.201 29.008 29.762 -0.922 0.000 1.382 304 H HN 0.527 nan 8.280 nan 0.000 0.577 305 A N 2.210 125.015 122.820 -0.025 0.000 1.915 305 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 305 A C -0.093 177.591 177.584 0.168 0.000 1.198 305 A CA 1.639 53.746 52.037 0.117 0.000 0.647 305 A CB -1.390 17.709 19.000 0.164 0.000 0.825 305 A HN 0.295 nan 8.150 nan 0.000 0.456 306 P HA -0.178 nan 4.420 nan 0.000 0.216 306 P C 1.877 179.260 177.300 0.137 0.000 1.150 306 P CA 2.189 65.356 63.100 0.112 0.000 0.843 306 P CB -0.116 31.619 31.700 0.058 0.000 0.787 307 S N -1.920 113.869 115.700 0.148 0.000 2.456 307 S HA 0.041 4.511 4.470 -0.000 0.000 0.224 307 S C 1.912 176.667 174.600 0.258 0.000 1.035 307 S CA -0.029 58.286 58.200 0.190 0.000 0.940 307 S CB -1.360 61.976 63.200 0.226 0.000 0.799 307 S HN 0.021 nan 8.310 nan 0.000 0.508 308 L N 0.508 121.907 121.223 0.292 0.000 2.079 308 L HA -0.038 4.302 4.340 -0.000 0.000 0.210 308 L C 2.089 179.185 176.870 0.377 0.000 1.081 308 L CA 1.198 56.252 54.840 0.357 0.000 0.752 308 L CB -0.420 41.813 42.059 0.291 0.000 0.896 308 L HN 0.329 nan 8.230 nan 0.000 0.433 309 L N -0.127 121.301 121.223 0.340 0.000 2.265 309 L HA -0.146 4.194 4.340 -0.000 0.000 0.215 309 L C 2.660 179.711 176.870 0.301 0.000 1.117 309 L CA 1.583 56.623 54.840 0.334 0.000 0.782 309 L CB -0.981 41.280 42.059 0.337 0.000 0.914 309 L HN 0.229 nan 8.230 nan 0.000 0.441 310 A N -1.771 121.181 122.820 0.220 0.000 2.070 310 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 310 A C 1.943 179.583 177.584 0.093 0.000 1.159 310 A CA 1.519 53.630 52.037 0.123 0.000 0.656 310 A CB -0.586 18.393 19.000 -0.035 0.000 0.800 310 A HN 0.418 nan 8.150 nan 0.000 0.453 311 F N -2.544 117.552 119.950 0.243 0.000 2.712 311 F HA 0.102 4.629 4.527 -0.000 0.000 0.297 311 F C 2.439 178.357 175.800 0.196 0.000 1.114 311 F CA 0.889 58.959 58.000 0.116 0.000 1.305 311 F CB 0.201 39.110 39.000 -0.152 0.000 1.086 311 F HN 0.040 nan 8.300 nan 0.000 0.599 312 T N -0.622 114.166 114.554 0.390 0.000 3.035 312 T HA 0.080 4.430 4.350 -0.000 0.000 0.259 312 T C 0.654 175.473 174.700 0.198 0.000 1.078 312 T CA 0.915 63.206 62.100 0.319 0.000 1.132 312 T CB -0.068 69.049 68.868 0.417 0.000 0.900 312 T HN 0.043 nan 8.240 nan 0.000 0.480 313 N N 1.243 120.061 118.700 0.195 0.000 2.711 313 N HA 0.161 4.901 4.740 -0.000 0.000 0.263 313 N C -2.547 173.071 175.510 0.179 0.000 1.667 313 N CA -0.725 52.370 53.050 0.074 0.000 0.785 313 N CB 1.872 40.315 38.487 -0.073 0.000 1.231 313 N HN 0.263 nan 8.380 nan 0.000 0.503 314 P HA -0.051 nan 4.420 nan 0.000 0.242 314 P C 0.380 177.758 177.300 0.130 0.000 1.197 314 P CA 0.777 64.026 63.100 0.248 0.000 0.765 314 P CB 0.126 32.071 31.700 0.408 0.000 0.936 315 T N -4.793 109.834 114.554 0.122 0.000 2.940 315 T HA 0.352 4.702 4.350 -0.000 0.000 0.288 315 T C 1.200 175.999 174.700 0.165 0.000 1.045 315 T CA -0.721 61.429 62.100 0.084 0.000 1.018 315 T CB 1.393 70.279 68.868 0.029 0.000 1.151 315 T HN -0.285 nan 8.240 nan 0.000 0.529 316 V N 1.547 121.527 119.914 0.110 0.000 2.427 316 V HA -0.127 3.993 4.120 -0.000 0.000 0.248 316 V C 2.818 178.993 176.094 0.134 0.000 1.051 316 V CA 2.012 64.399 62.300 0.146 0.000 1.048 316 V CB -1.005 30.847 31.823 0.048 0.000 0.666 316 V HN 0.992 nan 8.190 nan 0.000 0.456 317 N N -0.015 118.705 118.700 0.033 0.000 2.381 317 N HA -0.142 4.598 4.740 -0.000 0.000 0.182 317 N C 1.882 177.363 175.510 -0.049 0.000 1.025 317 N CA 1.257 54.297 53.050 -0.016 0.000 0.888 317 N CB 0.099 38.551 38.487 -0.059 0.000 0.965 317 N HN 0.433 nan 8.380 nan 0.000 0.438 318 S N -0.083 115.550 115.700 -0.111 0.000 2.400 318 S HA -0.130 4.340 4.470 -0.000 0.000 0.232 318 S C 0.961 175.237 174.600 -0.540 0.000 1.025 318 S CA 1.016 59.010 58.200 -0.343 0.000 0.993 318 S CB -0.310 62.580 63.200 -0.517 0.000 0.808 318 S HN 0.480 nan 8.310 nan 0.000 0.478 319 Y N 1.065 121.384 120.300 0.032 0.000 2.502 319 Y HA 0.199 4.749 4.550 -0.000 0.000 0.295 319 Y C 1.854 177.782 175.900 0.047 0.000 1.193 319 Y CA 0.119 58.244 58.100 0.040 0.000 1.295 319 Y CB 0.088 38.570 38.460 0.036 0.000 1.059 319 Y HN 0.038 nan 8.280 nan 0.000 0.514 320 K N -0.104 120.329 120.400 0.054 0.000 2.352 320 K HA 0.105 4.425 4.320 -0.000 0.000 0.194 320 K C 1.866 178.498 176.600 0.054 0.000 1.038 320 K CA 0.288 56.619 56.287 0.073 0.000 1.023 320 K CB 0.291 32.818 32.500 0.045 0.000 0.840 320 K HN 0.331 nan 8.250 nan 0.000 0.519 321 R N 0.329 120.825 120.500 -0.007 0.000 2.087 321 R HA 0.084 4.424 4.340 -0.000 0.000 0.216 321 R C 0.214 176.535 176.300 0.034 0.000 1.114 321 R CA 0.269 56.361 56.100 -0.013 0.000 1.002 321 R CB 0.158 30.425 30.300 -0.055 0.000 0.903 321 R HN -0.109 nan 8.270 nan 0.000 0.445 322 L N 2.349 123.564 121.223 -0.015 0.000 2.391 322 L HA 0.280 4.620 4.340 -0.000 0.000 0.249 322 L C -0.623 176.324 176.870 0.128 0.000 1.308 322 L CA 0.347 55.211 54.840 0.039 0.000 1.209 322 L CB 0.192 42.234 42.059 -0.028 0.000 1.401 322 L HN 0.027 nan 8.230 nan 0.000 0.416 323 V N 2.123 122.122 119.914 0.141 0.000 3.206 323 V HA 0.553 4.673 4.120 -0.000 0.000 0.305 323 V C -2.269 173.919 176.094 0.156 0.000 1.257 323 V CA -1.844 60.549 62.300 0.155 0.000 1.057 323 V CB 3.041 34.966 31.823 0.169 0.000 1.075 323 V HN 0.291 nan 8.190 nan 0.000 0.443 324 P HA 0.453 nan 4.420 nan 0.000 0.258 324 P C -0.192 177.175 177.300 0.112 0.000 1.214 324 P CA 1.107 64.270 63.100 0.105 0.000 0.872 324 P CB -0.226 31.521 31.700 0.078 0.000 0.890 325 G N 2.410 111.280 108.800 0.116 0.000 2.345 325 G HA2 0.182 4.142 3.960 -0.000 0.000 0.310 325 G HA3 0.182 4.142 3.960 -0.000 0.000 0.310 325 G C -1.408 173.621 174.900 0.215 0.000 1.476 325 G CA -0.946 44.168 45.100 0.024 0.000 0.978 325 G HN 0.162 nan 8.290 nan 0.000 0.656 326 Y N -0.944 119.404 120.300 0.079 0.000 3.001 326 Y HA -0.223 4.327 4.550 -0.000 0.000 0.199 326 Y C 1.246 177.200 175.900 0.090 0.000 1.320 326 Y CA 0.798 58.949 58.100 0.085 0.000 0.974 326 Y CB -2.048 36.462 38.460 0.084 0.000 1.291 326 Y HN 0.913 nan 8.280 nan 0.000 0.465 327 E N -0.999 119.307 120.200 0.176 0.000 1.871 327 E HA -0.190 4.160 4.350 -0.000 0.000 0.185 327 E C 0.819 177.511 176.600 0.153 0.000 1.299 327 E CA 0.318 56.806 56.400 0.148 0.000 0.652 327 E CB -0.491 29.286 29.700 0.127 0.000 1.037 327 E HN 0.609 nan 8.360 nan 0.000 0.301 328 A N 1.572 124.491 122.820 0.164 0.000 2.454 328 A HA 0.261 4.581 4.320 -0.000 0.000 0.260 328 A C -2.082 175.558 177.584 0.093 0.000 1.106 328 A CA -1.230 50.883 52.037 0.127 0.000 0.780 328 A CB 0.287 19.357 19.000 0.118 0.000 1.044 328 A HN -0.047 nan 8.150 nan 0.000 0.498 329 P HA -0.053 nan 4.420 nan 0.000 0.248 329 P C 0.558 177.896 177.300 0.063 0.000 1.254 329 P CA 0.668 63.806 63.100 0.064 0.000 1.252 329 P CB -0.296 31.423 31.700 0.030 0.000 1.465 330 I N -1.364 119.255 120.570 0.081 0.000 3.854 330 I HA 0.195 4.365 4.170 -0.000 0.000 0.312 330 I C 0.216 176.389 176.117 0.093 0.000 1.273 330 I CA 0.133 61.487 61.300 0.089 0.000 1.298 330 I CB 0.045 38.096 38.000 0.085 0.000 1.071 330 I HN -0.030 nan 8.210 nan 0.000 0.428 331 N N 3.136 121.888 118.700 0.087 0.000 2.419 331 N HA 0.346 5.086 4.740 -0.000 0.000 0.264 331 N C -0.338 175.237 175.510 0.109 0.000 1.031 331 N CA -0.310 52.788 53.050 0.079 0.000 0.951 331 N CB 2.442 40.960 38.487 0.051 0.000 1.101 331 N HN 0.249 nan 8.380 nan 0.000 0.488 332 L N 2.861 124.149 121.223 0.108 0.000 2.697 332 L HA 0.082 4.422 4.340 -0.000 0.000 0.239 332 L C 0.069 177.009 176.870 0.116 0.000 1.430 332 L CA -0.286 54.632 54.840 0.129 0.000 1.193 332 L CB -0.816 41.310 42.059 0.112 0.000 1.516 332 L HN 0.267 nan 8.230 nan 0.000 0.439 333 V N -2.433 117.556 119.914 0.124 0.000 3.049 333 V HA 0.540 4.660 4.120 -0.000 0.000 0.309 333 V C -0.643 175.555 176.094 0.173 0.000 1.148 333 V CA -1.111 61.253 62.300 0.108 0.000 0.990 333 V CB 1.530 33.361 31.823 0.013 0.000 1.039 333 V HN 0.296 nan 8.190 nan 0.000 0.430 334 Y N 1.082 121.414 120.300 0.054 0.000 2.488 334 Y HA 0.927 5.477 4.550 -0.000 0.000 0.325 334 Y C 0.132 176.082 175.900 0.084 0.000 1.204 334 Y CA -0.067 58.084 58.100 0.086 0.000 1.229 334 Y CB 1.787 40.305 38.460 0.096 0.000 1.274 334 Y HN 1.231 nan 8.280 nan 0.000 0.493 335 S N 0.386 116.210 115.700 0.207 0.000 2.712 335 S HA 0.115 4.585 4.470 -0.000 0.000 0.279 335 S C -0.506 174.248 174.600 0.257 0.000 1.025 335 S CA -0.710 57.577 58.200 0.145 0.000 0.861 335 S CB 1.004 64.210 63.200 0.011 0.000 1.091 335 S HN 0.895 nan 8.310 nan 0.000 0.457 336 Q N 0.442 120.410 119.800 0.280 0.000 2.331 336 Q HA 0.117 4.457 4.340 -0.000 0.000 0.203 336 Q C 1.328 177.406 176.000 0.129 0.000 0.944 336 Q CA 0.550 56.454 55.803 0.168 0.000 0.892 336 Q CB 0.096 28.893 28.738 0.100 0.000 0.983 336 Q HN 0.360 nan 8.270 nan 0.000 0.482 337 R N 0.907 121.483 120.500 0.127 0.000 1.986 337 R HA 0.082 4.422 4.340 -0.000 0.000 0.208 337 R C 0.322 176.672 176.300 0.084 0.000 1.376 337 R CA 0.377 56.533 56.100 0.092 0.000 1.075 337 R CB -0.883 29.463 30.300 0.077 0.000 0.925 337 R HN 0.048 nan 8.270 nan 0.000 0.475 338 N N 2.119 120.862 118.700 0.071 0.000 2.381 338 N HA -0.057 4.683 4.740 -0.000 0.000 0.288 338 N C 0.457 176.020 175.510 0.088 0.000 1.346 338 N CA 0.139 53.231 53.050 0.069 0.000 0.970 338 N CB 0.289 38.804 38.487 0.047 0.000 1.351 338 N HN 0.127 nan 8.380 nan 0.000 0.488 339 R N 0.515 121.070 120.500 0.092 0.000 2.276 339 R HA -0.031 4.309 4.340 -0.000 0.000 0.203 339 R C 1.086 177.448 176.300 0.104 0.000 1.017 339 R CA 0.743 56.904 56.100 0.101 0.000 1.010 339 R CB 0.118 30.477 30.300 0.098 0.000 0.900 339 R HN 0.505 nan 8.270 nan 0.000 0.469 340 S N -0.218 115.539 115.700 0.095 0.000 2.631 340 S HA 0.228 4.698 4.470 -0.000 0.000 0.217 340 S C 0.683 175.336 174.600 0.087 0.000 0.958 340 S CA -0.360 57.894 58.200 0.091 0.000 0.920 340 S CB 0.455 63.703 63.200 0.080 0.000 0.776 340 S HN 0.203 nan 8.310 nan 0.000 0.517 341 A N 0.268 123.146 122.820 0.096 0.000 2.310 341 A HA 0.502 4.822 4.320 -0.000 0.000 0.299 341 A C 1.311 178.982 177.584 0.145 0.000 1.147 341 A CA -0.687 51.416 52.037 0.110 0.000 0.818 341 A CB 0.063 19.126 19.000 0.105 0.000 1.096 341 A HN 0.419 nan 8.150 nan 0.000 0.495 342 C N 1.174 120.583 119.300 0.183 0.000 2.403 342 C HA 0.020 4.480 4.460 -0.000 0.000 0.279 342 C C 1.044 176.245 174.990 0.351 0.000 1.269 342 C CA 0.670 59.845 59.018 0.262 0.000 1.774 342 C CB -1.184 26.794 27.740 0.396 0.000 1.993 342 C HN 0.528 nan 8.230 nan 0.000 0.496 343 V N 0.570 120.667 119.914 0.304 0.000 2.540 343 V HA 0.491 4.610 4.120 -0.000 0.000 0.302 343 V C -0.195 176.040 176.094 0.236 0.000 1.035 343 V CA -0.518 61.955 62.300 0.289 0.000 0.873 343 V CB 1.731 33.721 31.823 0.279 0.000 0.992 343 V HN 0.344 nan 8.190 nan 0.000 0.428 344 R N 3.754 124.364 120.500 0.182 0.000 2.502 344 R HA 0.595 4.935 4.340 -0.000 0.000 0.300 344 R C -1.807 174.590 176.300 0.162 0.000 0.984 344 R CA -0.750 55.453 56.100 0.171 0.000 0.882 344 R CB 1.462 31.840 30.300 0.130 0.000 1.180 344 R HN 0.609 nan 8.270 nan 0.000 0.444 345 I N 7.172 127.863 120.570 0.202 0.000 2.281 345 I HA 0.273 4.443 4.170 -0.000 0.000 0.293 345 I C -2.069 174.122 176.117 0.123 0.000 1.085 345 I CA -2.513 58.882 61.300 0.158 0.000 1.257 345 I CB 1.195 39.301 38.000 0.177 0.000 1.430 345 I HN 0.458 nan 8.210 nan 0.000 0.489 346 P HA 0.039 nan 4.420 nan 0.000 0.265 346 P C 0.293 177.623 177.300 0.049 0.000 1.187 346 P CA -0.077 63.084 63.100 0.102 0.000 0.766 346 P CB 0.471 32.236 31.700 0.110 0.000 0.820 347 I N 3.394 123.985 120.570 0.035 0.000 2.680 347 I HA -0.076 4.094 4.170 -0.000 0.000 0.286 347 I C 0.983 177.099 176.117 -0.002 0.000 1.144 347 I CA 1.140 62.446 61.300 0.011 0.000 1.370 347 I CB -0.046 37.962 38.000 0.012 0.000 1.420 347 I HN 0.491 nan 8.210 nan 0.000 0.540 348 T N 1.526 116.076 114.554 -0.007 0.000 3.144 348 T HA 0.338 4.688 4.350 -0.000 0.000 0.290 348 T C 0.992 175.670 174.700 -0.038 0.000 0.966 348 T CA 0.068 62.154 62.100 -0.024 0.000 0.907 348 T CB 0.464 69.318 68.868 -0.023 0.000 1.152 348 T HN 0.784 nan 8.240 nan 0.000 0.532 349 G N 2.845 111.637 108.800 -0.013 0.000 2.614 349 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.303 349 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.303 349 G C 0.286 175.196 174.900 0.015 0.000 1.270 349 G CA 0.374 45.473 45.100 -0.002 0.000 0.988 349 G HN 1.615 nan 8.290 nan 0.000 0.551 350 S N 1.969 117.600 115.700 -0.116 0.000 2.485 350 S HA 0.652 5.122 4.470 -0.000 0.000 0.312 350 S C -1.265 172.788 174.600 -0.912 0.000 1.102 350 S CA -0.052 57.901 58.200 -0.412 0.000 1.066 350 S CB 2.388 65.515 63.200 -0.122 0.000 1.102 350 S HN 0.701 nan 8.310 nan 0.000 0.519 351 P HA 0.220 nan 4.420 nan 0.000 0.333 351 P C 0.864 178.023 177.300 -0.235 0.000 1.030 351 P CA 0.022 62.944 63.100 -0.298 0.000 1.400 351 P CB 0.590 32.169 31.700 -0.203 0.000 1.145 352 K N 0.826 121.091 120.400 -0.225 0.000 2.057 352 K HA 0.041 4.361 4.320 -0.000 0.000 0.206 352 K C 2.182 178.821 176.600 0.064 0.000 1.050 352 K CA 1.727 57.951 56.287 -0.106 0.000 0.935 352 K CB -0.544 32.003 32.500 0.079 0.000 0.715 352 K HN -0.010 nan 8.250 nan 0.000 0.439 353 A N 1.577 124.389 122.820 -0.014 0.000 2.119 353 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 353 A C 0.958 178.531 177.584 -0.018 0.000 1.153 353 A CA 0.477 52.507 52.037 -0.012 0.000 0.692 353 A CB -0.104 18.869 19.000 -0.044 0.000 0.799 353 A HN 0.006 nan 8.150 nan 0.000 0.458 354 K N 1.683 122.072 120.400 -0.018 0.000 2.412 354 K HA 0.178 4.498 4.320 -0.000 0.000 0.284 354 K C 0.202 176.801 176.600 -0.002 0.000 1.046 354 K CA 0.203 56.500 56.287 0.017 0.000 0.999 354 K CB -0.042 32.516 32.500 0.096 0.000 0.941 354 K HN 0.633 nan 8.250 nan 0.000 0.474 355 R N 3.338 123.837 120.500 -0.001 0.000 2.680 355 R HA 0.452 4.792 4.340 -0.000 0.000 0.269 355 R C -1.317 174.985 176.300 0.003 0.000 1.026 355 R CA -1.131 54.956 56.100 -0.021 0.000 0.889 355 R CB 0.373 30.662 30.300 -0.019 0.000 1.241 355 R HN 0.361 nan 8.270 nan 0.000 0.463 356 L N -1.229 119.949 121.223 -0.075 0.000 2.375 356 L HA 0.657 4.997 4.340 -0.000 0.000 0.268 356 L C -0.419 176.423 176.870 -0.047 0.000 1.058 356 L CA -0.314 54.491 54.840 -0.058 0.000 0.803 356 L CB 1.398 43.366 42.059 -0.152 0.000 1.212 356 L HN 0.869 nan 8.230 nan 0.000 0.451 357 E N 1.888 122.068 120.200 -0.034 0.000 2.283 357 E HA 0.265 4.615 4.350 -0.000 0.000 0.258 357 E C -1.887 174.747 176.600 0.056 0.000 0.893 357 E CA -0.479 55.818 56.400 -0.172 0.000 0.798 357 E CB 1.095 30.490 29.700 -0.509 0.000 1.242 357 E HN 0.738 nan 8.360 nan 0.000 0.414 358 F N 5.447 125.347 119.950 -0.082 0.000 2.405 358 F HA 0.296 4.823 4.527 -0.000 0.000 0.358 358 F C 0.981 176.792 175.800 0.018 0.000 1.151 358 F CA -0.447 57.566 58.000 0.022 0.000 1.161 358 F CB 0.376 39.428 39.000 0.087 0.000 1.245 358 F HN 0.533 nan 8.300 nan 0.000 0.545 359 R N 1.671 122.142 120.500 -0.048 0.000 2.276 359 R HA -0.023 4.317 4.340 -0.000 0.000 0.196 359 R C 1.988 178.137 176.300 -0.251 0.000 0.961 359 R CA 0.615 56.669 56.100 -0.077 0.000 1.024 359 R CB 0.032 30.380 30.300 0.079 0.000 0.940 359 R HN 0.499 nan 8.270 nan 0.000 0.480 360 S N 1.240 116.627 115.700 -0.522 0.000 2.382 360 S HA -0.016 4.454 4.470 -0.000 0.000 0.228 360 S C -1.693 172.651 174.600 -0.427 0.000 1.027 360 S CA 0.654 58.556 58.200 -0.497 0.000 0.991 360 S CB -0.768 62.072 63.200 -0.599 0.000 0.823 360 S HN 0.201 nan 8.310 nan 0.000 0.469 361 P HA 0.175 nan 4.420 nan 0.000 0.270 361 P C -0.552 176.661 177.300 -0.146 0.000 1.227 361 P CA 0.076 63.056 63.100 -0.200 0.000 0.788 361 P CB 0.346 32.016 31.700 -0.051 0.000 0.926 362 D N -2.195 118.176 120.400 -0.049 0.000 2.614 362 D HA 0.309 4.949 4.640 -0.000 0.000 0.264 362 D C -0.248 176.093 176.300 0.068 0.000 1.092 362 D CA -0.714 53.276 54.000 -0.016 0.000 1.071 362 D CB 0.260 41.044 40.800 -0.027 0.000 1.443 362 D HN -0.034 nan 8.370 nan 0.000 0.528 363 S N -1.234 114.542 115.700 0.127 0.000 2.622 363 S HA 0.094 4.564 4.470 -0.000 0.000 0.236 363 S C 1.102 175.771 174.600 0.114 0.000 0.956 363 S CA 0.128 58.414 58.200 0.143 0.000 0.971 363 S CB -0.606 62.749 63.200 0.259 0.000 0.782 363 S HN 0.489 nan 8.310 nan 0.000 0.468 364 S N -0.025 115.736 115.700 0.102 0.000 2.603 364 S HA 0.267 4.737 4.470 -0.000 0.000 0.220 364 S C 1.035 175.686 174.600 0.085 0.000 0.967 364 S CA 0.158 58.410 58.200 0.086 0.000 0.920 364 S CB 0.257 63.494 63.200 0.062 0.000 0.773 364 S HN 0.443 nan 8.310 nan 0.000 0.529 365 G N 1.114 109.977 108.800 0.105 0.000 3.234 365 G HA2 0.392 4.351 3.960 -0.000 0.000 0.159 365 G HA3 0.392 4.351 3.960 -0.000 0.000 0.159 365 G C -1.091 173.881 174.900 0.121 0.000 1.175 365 G CA -0.716 44.484 45.100 0.167 0.000 0.900 365 G HN 0.288 nan 8.290 nan 0.000 0.621 366 N N 1.367 120.176 118.700 0.182 0.000 2.469 366 N HA 0.308 5.048 4.740 -0.000 0.000 0.253 366 N C -1.515 173.931 175.510 -0.106 0.000 0.970 366 N CA -1.934 51.167 53.050 0.085 0.000 0.940 366 N CB 2.473 41.086 38.487 0.209 0.000 1.128 366 N HN 0.004 nan 8.380 nan 0.000 0.503 367 P HA -0.131 nan 4.420 nan 0.000 0.218 367 P C 0.802 177.520 177.300 -0.970 0.000 1.149 367 P CA 1.236 63.827 63.100 -0.848 0.000 0.817 367 P CB 0.180 31.295 31.700 -0.975 0.000 0.785 368 Y N 0.203 120.253 120.300 -0.417 0.000 2.145 368 Y HA -0.115 4.435 4.550 -0.000 0.000 0.286 368 Y C 2.787 178.531 175.900 -0.260 0.000 1.145 368 Y CA 0.892 58.806 58.100 -0.310 0.000 1.148 368 Y CB -1.273 37.065 38.460 -0.204 0.000 0.981 368 Y HN -0.208 nan 8.280 nan 0.000 0.507 369 L N -0.853 120.331 121.223 -0.064 0.000 2.109 369 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 369 L C 2.695 179.543 176.870 -0.036 0.000 1.086 369 L CA 0.862 55.625 54.840 -0.128 0.000 0.760 369 L CB -0.860 41.078 42.059 -0.202 0.000 0.910 369 L HN 0.228 nan 8.230 nan 0.000 0.437 370 A N 0.307 123.130 122.820 0.006 0.000 1.877 370 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 370 A C 2.193 179.966 177.584 0.315 0.000 1.186 370 A CA 1.361 53.504 52.037 0.176 0.000 0.620 370 A CB -0.874 18.233 19.000 0.178 0.000 0.822 370 A HN 0.327 nan 8.150 nan 0.000 0.443 371 F N 0.285 120.202 119.950 -0.056 0.000 2.134 371 F HA -0.177 4.350 4.527 -0.000 0.000 0.299 371 F C 2.911 178.609 175.800 -0.169 0.000 1.097 371 F CA 0.830 58.645 58.000 -0.309 0.000 1.264 371 F CB -0.252 38.273 39.000 -0.792 0.000 1.001 371 F HN 0.185 nan 8.300 nan 0.000 0.479 372 S N 0.418 116.183 115.700 0.109 0.000 2.356 372 S HA -0.192 4.278 4.470 -0.000 0.000 0.223 372 S C 2.245 176.990 174.600 0.243 0.000 1.032 372 S CA 1.071 59.361 58.200 0.149 0.000 1.005 372 S CB -0.524 62.701 63.200 0.042 0.000 0.867 372 S HN 0.384 nan 8.310 nan 0.000 0.449 373 A N 1.274 124.195 122.820 0.168 0.000 1.933 373 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 373 A C 2.136 179.823 177.584 0.172 0.000 1.175 373 A CA 1.409 53.418 52.037 -0.047 0.000 0.628 373 A CB -0.586 18.305 19.000 -0.182 0.000 0.814 373 A HN 0.472 nan 8.150 nan 0.000 0.444 374 M N -0.916 118.861 119.600 0.295 0.000 2.117 374 M HA -0.079 4.401 4.480 -0.000 0.000 0.262 374 M C 2.237 178.719 176.300 0.303 0.000 1.065 374 M CA 1.322 56.832 55.300 0.350 0.000 1.114 374 M CB -0.341 32.610 32.600 0.585 0.000 1.361 374 M HN 0.457 nan 8.290 nan 0.000 0.408 375 L N 0.082 121.543 121.223 0.395 0.000 2.017 375 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 375 L C 2.457 179.388 176.870 0.101 0.000 1.073 375 L CA 1.302 56.331 54.840 0.314 0.000 0.745 375 L CB -0.207 42.079 42.059 0.378 0.000 0.894 375 L HN 0.375 nan 8.230 nan 0.000 0.432 376 M N -0.797 118.898 119.600 0.158 0.000 2.279 376 M HA -0.139 4.341 4.480 -0.000 0.000 0.264 376 M C 2.370 178.832 176.300 0.269 0.000 1.062 376 M CA 1.631 57.029 55.300 0.163 0.000 1.099 376 M CB -1.558 31.053 32.600 0.018 0.000 1.394 376 M HN 0.295 nan 8.290 nan 0.000 0.426 377 A N 0.108 123.054 122.820 0.209 0.000 1.897 377 A HA 0.106 4.426 4.320 -0.000 0.000 0.215 377 A C 2.463 179.948 177.584 -0.165 0.000 1.181 377 A CA 1.702 53.742 52.037 0.004 0.000 0.620 377 A CB -1.287 17.683 19.000 -0.051 0.000 0.821 377 A HN 0.480 nan 8.150 nan 0.000 0.443 378 G N -0.245 108.254 108.800 -0.502 0.000 2.403 378 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.216 378 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.216 378 G C 1.510 176.065 174.900 -0.574 0.000 1.154 378 G CA 0.898 45.318 45.100 -1.134 0.000 0.784 378 G HN 0.408 nan 8.290 nan 0.000 0.538 379 L N 0.327 121.376 121.223 -0.290 0.000 2.201 379 L HA -0.006 4.334 4.340 -0.000 0.000 0.212 379 L C 2.375 179.266 176.870 0.034 0.000 1.105 379 L CA 1.271 56.090 54.840 -0.034 0.000 0.775 379 L CB -0.245 41.892 42.059 0.131 0.000 0.913 379 L HN 0.221 nan 8.230 nan 0.000 0.440 380 D N -0.080 120.354 120.400 0.057 0.000 2.269 380 D HA -0.107 4.533 4.640 -0.000 0.000 0.208 380 D C 2.066 178.382 176.300 0.027 0.000 0.963 380 D CA 1.090 55.151 54.000 0.102 0.000 0.864 380 D CB 0.211 41.138 40.800 0.212 0.000 0.936 380 D HN 0.197 nan 8.370 nan 0.000 0.505 381 G N -0.125 108.659 108.800 -0.028 0.000 2.459 381 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.213 381 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.213 381 G C 1.636 176.510 174.900 -0.043 0.000 1.155 381 G CA 0.133 45.202 45.100 -0.052 0.000 0.811 381 G HN 0.284 nan 8.290 nan 0.000 0.534 382 I N 0.280 120.858 120.570 0.013 0.000 2.193 382 I HA -0.076 4.094 4.170 -0.000 0.000 0.240 382 I C 2.784 178.898 176.117 -0.005 0.000 1.084 382 I CA 0.958 62.298 61.300 0.066 0.000 1.365 382 I CB -0.148 37.911 38.000 0.098 0.000 1.064 382 I HN 0.046 nan 8.210 nan 0.000 0.410 383 K N 0.790 121.184 120.400 -0.009 0.000 1.985 383 K HA -0.134 4.186 4.320 -0.000 0.000 0.210 383 K C 1.595 178.162 176.600 -0.056 0.000 1.047 383 K CA 1.415 57.694 56.287 -0.014 0.000 0.932 383 K CB -0.267 32.244 32.500 0.018 0.000 0.716 383 K HN 0.338 nan 8.250 nan 0.000 0.439 384 N N 1.356 120.010 118.700 -0.076 0.000 2.461 384 N HA -0.032 4.708 4.740 -0.000 0.000 0.188 384 N C -0.743 174.627 175.510 -0.233 0.000 1.134 384 N CA 0.322 53.304 53.050 -0.113 0.000 0.878 384 N CB 0.243 38.682 38.487 -0.081 0.000 0.972 384 N HN 0.146 nan 8.380 nan 0.000 0.456 385 K N 1.036 121.212 120.400 -0.374 0.000 4.007 385 K HA -0.162 4.158 4.320 -0.000 0.000 0.279 385 K C -0.596 175.481 176.600 -0.872 0.000 0.919 385 K CA 0.433 56.142 56.287 -0.963 0.000 0.800 385 K CB -1.466 30.675 32.500 -0.599 0.000 1.572 385 K HN 0.324 nan 8.250 nan 0.000 0.443 386 I N 2.516 122.753 120.570 -0.555 0.000 2.337 386 I HA 0.032 4.202 4.170 -0.000 0.000 0.291 386 I C 0.882 177.016 176.117 0.029 0.000 1.046 386 I CA -0.220 60.939 61.300 -0.235 0.000 1.324 386 I CB 0.650 38.532 38.000 -0.197 0.000 1.409 386 I HN 0.165 nan 8.210 nan 0.000 0.494 387 E N 8.834 129.059 120.200 0.041 0.000 2.167 387 E HA 0.318 4.668 4.350 -0.000 0.000 0.284 387 E C -1.883 174.747 176.600 0.051 0.000 1.016 387 E CA -1.380 55.098 56.400 0.131 0.000 0.817 387 E CB 1.444 31.210 29.700 0.110 0.000 1.080 387 E HN 0.459 nan 8.360 nan 0.000 0.397 388 P HA 0.110 nan 4.420 nan 0.000 0.335 388 P C -0.501 176.838 177.300 0.065 0.000 1.388 388 P CA -0.091 63.051 63.100 0.070 0.000 0.859 388 P CB 0.622 32.391 31.700 0.115 0.000 2.107 389 Q N -1.158 118.688 119.800 0.077 0.000 2.445 389 Q HA 0.691 5.031 4.340 -0.000 0.000 0.281 389 Q C -0.705 175.293 176.000 -0.004 0.000 1.101 389 Q CA -1.297 54.523 55.803 0.029 0.000 0.833 389 Q CB 1.298 30.040 28.738 0.007 0.000 1.416 389 Q HN 0.415 nan 8.270 nan 0.000 0.451 390 A N 2.097 124.871 122.820 -0.078 0.000 2.540 390 A HA 0.305 4.625 4.320 -0.000 0.000 0.239 390 A C -1.943 175.422 177.584 -0.365 0.000 1.061 390 A CA -0.853 51.067 52.037 -0.196 0.000 0.758 390 A CB -0.666 18.236 19.000 -0.162 0.000 0.991 390 A HN 0.621 nan 8.150 nan 0.000 0.502 391 P HA 0.202 nan 4.420 nan 0.000 0.268 391 P C -0.727 176.260 177.300 -0.522 0.000 1.205 391 P CA 0.003 62.532 63.100 -0.951 0.000 0.771 391 P CB 0.789 31.441 31.700 -1.747 0.000 0.858 392 V N 2.989 122.708 119.914 -0.325 0.000 2.257 392 V HA 0.115 4.235 4.120 -0.000 0.000 0.269 392 V C 0.818 176.862 176.094 -0.083 0.000 1.040 392 V CA -0.089 62.112 62.300 -0.165 0.000 0.813 392 V CB 0.549 32.314 31.823 -0.097 0.000 1.065 392 V HN 0.436 nan 8.190 nan 0.000 0.457 393 D N 1.820 122.184 120.400 -0.060 0.000 2.289 393 D HA -0.007 4.633 4.640 -0.000 0.000 0.207 393 D C 1.077 177.389 176.300 0.019 0.000 0.966 393 D CA 0.653 54.666 54.000 0.022 0.000 0.868 393 D CB 0.498 41.341 40.800 0.073 0.000 0.943 393 D HN 0.462 nan 8.370 nan 0.000 0.514 394 K N 1.772 122.169 120.400 -0.004 0.000 2.312 394 K HA 0.065 4.385 4.320 -0.000 0.000 0.287 394 K C -0.869 175.739 176.600 0.014 0.000 1.062 394 K CA -0.440 55.851 56.287 0.006 0.000 0.934 394 K CB 0.554 33.050 32.500 -0.007 0.000 1.027 394 K HN -0.212 nan 8.250 nan 0.000 0.478 395 D N 3.875 124.297 120.400 0.035 0.000 2.425 395 D HA -0.007 4.633 4.640 -0.000 0.000 0.247 395 D C 0.932 177.265 176.300 0.055 0.000 1.147 395 D CA 0.149 54.181 54.000 0.054 0.000 0.879 395 D CB 0.731 41.579 40.800 0.081 0.000 1.179 395 D HN 0.446 nan 8.370 nan 0.000 0.456 396 L N 1.792 123.035 121.223 0.034 0.000 2.642 396 L HA -0.141 4.199 4.340 -0.000 0.000 0.236 396 L C 1.298 178.161 176.870 -0.010 0.000 1.169 396 L CA 0.754 55.591 54.840 -0.005 0.000 0.851 396 L CB -0.396 41.634 42.059 -0.049 0.000 0.968 396 L HN 0.591 nan 8.230 nan 0.000 0.453 397 Y N 0.731 121.035 120.300 0.007 0.000 2.201 397 Y HA -0.071 4.479 4.550 -0.000 0.000 0.292 397 Y C 1.766 177.668 175.900 0.003 0.000 1.119 397 Y CA 0.221 58.325 58.100 0.006 0.000 1.127 397 Y CB 0.373 38.836 38.460 0.004 0.000 1.019 397 Y HN 0.174 nan 8.280 nan 0.000 0.514 398 E N 2.001 122.312 120.200 0.185 0.000 1.858 398 E HA 0.267 4.617 4.350 -0.000 0.000 0.267 398 E C -1.222 175.417 176.600 0.065 0.000 1.215 398 E CA 0.243 56.703 56.400 0.100 0.000 0.952 398 E CB 0.450 30.189 29.700 0.064 0.000 1.058 398 E HN 0.288 nan 8.360 nan 0.000 0.407 399 L N 3.213 124.470 121.223 0.056 0.000 3.150 399 L HA 0.177 4.517 4.340 -0.000 0.000 0.231 399 L C -2.803 174.081 176.870 0.024 0.000 0.994 399 L CA -0.889 53.968 54.840 0.029 0.000 1.050 399 L CB 2.019 44.087 42.059 0.015 0.000 1.506 399 L HN 0.293 nan 8.230 nan 0.000 0.420 400 P HA 0.306 nan 4.420 nan 0.000 0.276 400 P C -2.464 174.837 177.300 0.002 0.000 1.253 400 P CA -1.331 61.776 63.100 0.011 0.000 0.766 400 P CB 0.629 32.334 31.700 0.008 0.000 0.845 401 P HA -0.053 nan 4.420 nan 0.000 0.261 401 P C 0.996 178.291 177.300 -0.008 0.000 1.288 401 P CA 1.040 64.133 63.100 -0.011 0.000 0.751 401 P CB 0.032 31.729 31.700 -0.005 0.000 1.103 402 E N -0.521 119.677 120.200 -0.004 0.000 2.152 402 E HA -0.050 4.300 4.350 -0.000 0.000 0.195 402 E C 1.733 178.330 176.600 -0.005 0.000 0.934 402 E CA 0.103 56.502 56.400 -0.002 0.000 0.869 402 E CB 0.028 29.729 29.700 0.000 0.000 0.842 402 E HN 0.149 nan 8.360 nan 0.000 0.472 403 E N -0.063 120.133 120.200 -0.007 0.000 2.371 403 E HA -0.033 4.317 4.350 -0.000 0.000 0.194 403 E C 1.289 177.880 176.600 -0.015 0.000 1.012 403 E CA 0.585 56.979 56.400 -0.010 0.000 0.860 403 E CB 0.286 29.980 29.700 -0.010 0.000 0.811 403 E HN 0.200 nan 8.360 nan 0.000 0.502 404 A N 0.180 122.988 122.820 -0.019 0.000 2.195 404 A HA 0.323 4.642 4.320 -0.000 0.000 0.210 404 A C 1.981 179.547 177.584 -0.029 0.000 1.165 404 A CA 0.754 52.771 52.037 -0.032 0.000 0.806 404 A CB 0.147 19.117 19.000 -0.050 0.000 0.847 404 A HN 0.272 nan 8.150 nan 0.000 0.482 405 A N 0.097 122.906 122.820 -0.018 0.000 2.095 405 A HA 0.144 4.464 4.320 -0.000 0.000 0.212 405 A C 2.172 179.754 177.584 -0.003 0.000 1.162 405 A CA 1.297 53.328 52.037 -0.011 0.000 0.753 405 A CB -0.483 18.513 19.000 -0.006 0.000 0.840 405 A HN 0.779 nan 8.150 nan 0.000 0.468 406 S N -0.377 115.321 115.700 -0.004 0.000 2.522 406 S HA 0.149 4.619 4.470 -0.000 0.000 0.227 406 S C 0.573 175.175 174.600 0.002 0.000 0.986 406 S CA -0.040 58.161 58.200 0.000 0.000 0.929 406 S CB -0.309 62.889 63.200 -0.002 0.000 0.769 406 S HN 0.228 nan 8.310 nan 0.000 0.529 407 I N 4.090 124.659 120.570 -0.002 0.000 2.421 407 I HA 0.339 4.509 4.170 -0.000 0.000 0.291 407 I C -2.522 173.604 176.117 0.015 0.000 1.089 407 I CA -2.660 58.641 61.300 0.003 0.000 1.354 407 I CB -0.008 37.987 38.000 -0.008 0.000 1.413 407 I HN 0.039 nan 8.210 nan 0.000 0.513 408 P HA 0.135 nan 4.420 nan 0.000 0.271 408 P C -0.423 176.908 177.300 0.052 0.000 1.216 408 P CA -0.223 62.900 63.100 0.038 0.000 0.776 408 P CB 0.708 32.434 31.700 0.044 0.000 0.881 409 Q N 0.411 120.245 119.800 0.056 0.000 2.418 409 Q HA 0.477 4.817 4.340 -0.000 0.000 0.276 409 Q C 0.107 176.161 176.000 0.090 0.000 1.081 409 Q CA -0.619 55.228 55.803 0.073 0.000 0.864 409 Q CB 0.549 29.325 28.738 0.064 0.000 1.384 409 Q HN 0.453 nan 8.270 nan 0.000 0.467 410 T N -2.037 112.587 114.554 0.117 0.000 2.881 410 T HA 0.532 4.882 4.350 -0.000 0.000 0.278 410 T C -2.212 172.562 174.700 0.123 0.000 0.982 410 T CA -1.554 60.629 62.100 0.138 0.000 0.989 410 T CB 0.077 69.060 68.868 0.192 0.000 1.058 410 T HN 0.188 nan 8.240 nan 0.000 0.529 411 P HA 0.119 nan 4.420 nan 0.000 0.269 411 P C 1.111 178.436 177.300 0.041 0.000 1.211 411 P CA -0.183 62.941 63.100 0.040 0.000 0.781 411 P CB 0.291 31.985 31.700 -0.009 0.000 0.877 412 T N -3.107 111.437 114.554 -0.016 0.000 3.057 412 T HA 0.138 4.488 4.350 -0.000 0.000 0.254 412 T C 0.547 175.176 174.700 -0.118 0.000 1.094 412 T CA 0.425 62.533 62.100 0.014 0.000 1.088 412 T CB 0.045 68.932 68.868 0.032 0.000 0.934 412 T HN 0.327 nan 8.240 nan 0.000 0.497 413 Q N -0.669 118.907 119.800 -0.372 0.000 2.495 413 Q HA 0.602 4.942 4.340 -0.000 0.000 0.287 413 Q C 0.298 175.777 176.000 -0.867 0.000 1.078 413 Q CA -0.815 54.683 55.803 -0.508 0.000 0.793 413 Q CB 1.894 30.511 28.738 -0.203 0.000 1.459 413 Q HN 0.053 nan 8.270 nan 0.000 0.422 414 L N 1.138 121.955 121.223 -0.676 0.000 2.083 414 L HA -0.106 4.234 4.340 -0.000 0.000 0.209 414 L C 1.689 178.433 176.870 -0.210 0.000 1.083 414 L CA 2.740 57.352 54.840 -0.380 0.000 0.752 414 L CB -0.708 41.341 42.059 -0.015 0.000 0.899 414 L HN 0.855 nan 8.230 nan 0.000 0.433 415 S N -1.679 113.923 115.700 -0.164 0.000 2.400 415 S HA -0.194 4.276 4.470 -0.000 0.000 0.232 415 S C 1.704 176.247 174.600 -0.095 0.000 1.025 415 S CA 1.220 59.360 58.200 -0.100 0.000 0.993 415 S CB -0.720 62.436 63.200 -0.075 0.000 0.808 415 S HN 0.521 nan 8.310 nan 0.000 0.478 416 D N 1.815 122.130 120.400 -0.141 0.000 2.084 416 D HA -0.063 4.577 4.640 -0.000 0.000 0.196 416 D C 2.412 178.674 176.300 -0.063 0.000 0.985 416 D CA 1.727 55.668 54.000 -0.098 0.000 0.826 416 D CB -0.702 40.030 40.800 -0.114 0.000 0.978 416 D HN 0.506 nan 8.370 nan 0.000 0.456 417 V N -0.308 119.552 119.914 -0.091 0.000 2.490 417 V HA -0.161 3.959 4.120 -0.000 0.000 0.250 417 V C 2.233 178.344 176.094 0.028 0.000 1.061 417 V CA 0.986 63.289 62.300 0.005 0.000 1.064 417 V CB -0.582 31.286 31.823 0.075 0.000 0.670 417 V HN 0.039 nan 8.190 nan 0.000 0.461 418 I N 1.264 121.834 120.570 -0.001 0.000 2.394 418 I HA -0.132 4.038 4.170 -0.000 0.000 0.251 418 I C 2.285 178.418 176.117 0.026 0.000 1.136 418 I CA 1.752 63.060 61.300 0.013 0.000 1.425 418 I CB -1.262 36.729 38.000 -0.015 0.000 1.079 418 I HN 0.373 nan 8.210 nan 0.000 0.425 419 D N 0.517 120.926 120.400 0.015 0.000 2.123 419 D HA -0.102 4.538 4.640 -0.000 0.000 0.200 419 D C 2.256 178.588 176.300 0.053 0.000 0.976 419 D CA 0.729 54.746 54.000 0.029 0.000 0.831 419 D CB -0.121 40.686 40.800 0.012 0.000 0.974 419 D HN 0.170 nan 8.370 nan 0.000 0.469 420 R N 0.421 120.953 120.500 0.052 0.000 2.120 420 R HA -0.063 4.277 4.340 -0.000 0.000 0.234 420 R C 2.245 178.614 176.300 0.115 0.000 1.123 420 R CA 0.291 56.435 56.100 0.074 0.000 0.975 420 R CB -0.951 29.390 30.300 0.068 0.000 0.866 420 R HN 0.261 nan 8.270 nan 0.000 0.446 421 L N 1.386 122.678 121.223 0.115 0.000 2.095 421 L HA -0.016 4.324 4.340 -0.000 0.000 0.204 421 L C 2.200 179.191 176.870 0.201 0.000 1.080 421 L CA 1.692 56.620 54.840 0.147 0.000 0.759 421 L CB -0.491 41.611 42.059 0.071 0.000 0.914 421 L HN 0.146 nan 8.230 nan 0.000 0.439 422 E N -0.650 119.636 120.200 0.143 0.000 2.273 422 E HA -0.234 4.116 4.350 -0.000 0.000 0.198 422 E C 1.666 178.427 176.600 0.268 0.000 1.002 422 E CA 1.195 57.693 56.400 0.164 0.000 0.828 422 E CB 0.014 29.772 29.700 0.096 0.000 0.747 422 E HN 0.653 nan 8.360 nan 0.000 0.491 423 A N -0.035 122.908 122.820 0.206 0.000 2.192 423 A HA 0.048 4.368 4.320 -0.000 0.000 0.208 423 A C 0.732 178.375 177.584 0.099 0.000 1.220 423 A CA 0.144 52.259 52.037 0.130 0.000 0.900 423 A CB 0.589 19.639 19.000 0.084 0.000 0.937 423 A HN 0.165 nan 8.150 nan 0.000 0.487 424 D N 0.609 121.110 120.400 0.167 0.000 2.590 424 D HA 0.152 4.792 4.640 -0.000 0.000 0.280 424 D C 0.206 176.676 176.300 0.283 0.000 1.197 424 D CA -0.267 53.840 54.000 0.179 0.000 0.967 424 D CB -0.238 40.666 40.800 0.173 0.000 0.987 424 D HN 0.590 nan 8.370 nan 0.000 0.508 425 H N 0.596 119.712 119.070 0.076 0.000 3.007 425 H HA 0.225 4.781 4.556 -0.000 0.000 0.251 425 H C 0.763 175.971 175.328 -0.200 0.000 1.188 425 H CA -0.206 55.762 56.048 -0.133 0.000 1.017 425 H CB 0.004 29.678 29.762 -0.146 0.000 1.805 425 H HN 0.320 nan 8.280 nan 0.000 0.659 426 E N 1.942 122.060 120.200 -0.137 0.000 2.106 426 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 426 E C 1.666 178.219 176.600 -0.078 0.000 0.984 426 E CA 1.571 57.907 56.400 -0.106 0.000 0.806 426 E CB -0.258 29.418 29.700 -0.039 0.000 0.750 426 E HN 0.670 nan 8.360 nan 0.000 0.458 427 Y N -0.907 119.261 120.300 -0.219 0.000 2.315 427 Y HA -0.138 4.412 4.550 -0.000 0.000 0.288 427 Y C 1.759 177.529 175.900 -0.217 0.000 1.154 427 Y CA 0.210 58.178 58.100 -0.220 0.000 1.229 427 Y CB -0.267 37.968 38.460 -0.375 0.000 0.980 427 Y HN 0.031 nan 8.280 nan 0.000 0.540 428 L N 1.206 121.872 121.223 -0.928 0.000 2.072 428 L HA -0.098 4.242 4.340 -0.000 0.000 0.205 428 L C 2.611 179.308 176.870 -0.288 0.000 1.079 428 L CA 2.302 56.650 54.840 -0.821 0.000 0.752 428 L CB -1.508 39.884 42.059 -1.112 0.000 0.906 428 L HN 0.603 nan 8.230 nan 0.000 0.436 429 T N -3.669 110.772 114.554 -0.189 0.000 3.118 429 T HA 0.004 4.354 4.350 -0.000 0.000 0.260 429 T C 0.771 175.387 174.700 -0.140 0.000 1.139 429 T CA -0.224 61.826 62.100 -0.084 0.000 1.085 429 T CB -0.310 68.555 68.868 -0.006 0.000 0.934 429 T HN 0.111 nan 8.240 nan 0.000 0.518 430 E N 1.477 121.555 120.200 -0.204 0.000 2.437 430 E HA 0.285 4.635 4.350 -0.000 0.000 0.263 430 E C 1.495 177.797 176.600 -0.496 0.000 1.030 430 E CA 0.875 57.112 56.400 -0.272 0.000 0.934 430 E CB 0.188 29.736 29.700 -0.254 0.000 0.943 430 E HN 0.497 nan 8.360 nan 0.000 0.444 431 G N 2.280 110.849 108.800 -0.386 0.000 2.200 431 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.268 431 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.268 431 G C 0.949 175.728 174.900 -0.201 0.000 0.986 431 G CA 0.866 45.775 45.100 -0.317 0.000 0.677 431 G HN 1.221 nan 8.290 nan 0.000 0.532 432 G N -2.482 106.210 108.800 -0.180 0.000 2.160 432 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.251 432 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.251 432 G C 1.249 176.057 174.900 -0.154 0.000 1.008 432 G CA 1.076 46.100 45.100 -0.126 0.000 0.724 432 G HN 1.436 nan 8.290 nan 0.000 0.514 433 V N -1.141 118.657 119.914 -0.194 0.000 2.270 433 V HA 0.161 4.281 4.120 -0.000 0.000 0.245 433 V C 1.359 177.278 176.094 -0.292 0.000 1.043 433 V CA 1.770 63.944 62.300 -0.211 0.000 1.014 433 V CB -0.347 31.384 31.823 -0.153 0.000 0.645 433 V HN 0.336 nan 8.190 nan 0.000 0.447 434 F N 0.362 120.150 119.950 -0.270 0.000 2.458 434 F HA 0.474 5.001 4.527 -0.000 0.000 0.336 434 F C 0.657 176.344 175.800 -0.188 0.000 1.114 434 F CA -0.713 57.127 58.000 -0.267 0.000 0.987 434 F CB 1.544 40.337 39.000 -0.345 0.000 1.130 434 F HN -0.008 nan 8.300 nan 0.000 0.458 435 T N -0.908 113.639 114.554 -0.011 0.000 2.918 435 T HA 0.228 4.578 4.350 -0.000 0.000 0.283 435 T C 0.985 175.702 174.700 0.028 0.000 1.001 435 T CA -0.882 61.212 62.100 -0.009 0.000 1.041 435 T CB 1.103 69.943 68.868 -0.046 0.000 1.028 435 T HN 0.449 nan 8.240 nan 0.000 0.511 436 N N 1.078 119.802 118.700 0.039 0.000 2.104 436 N HA -0.144 4.596 4.740 -0.000 0.000 0.190 436 N C 1.500 177.030 175.510 0.033 0.000 1.024 436 N CA 1.727 54.805 53.050 0.047 0.000 0.853 436 N CB -0.629 37.908 38.487 0.084 0.000 1.008 436 N HN 0.921 nan 8.380 nan 0.000 0.424 437 D N 0.509 120.933 120.400 0.041 0.000 2.104 437 D HA -0.154 4.486 4.640 -0.000 0.000 0.194 437 D C 2.019 178.364 176.300 0.074 0.000 0.994 437 D CA 0.723 54.756 54.000 0.056 0.000 0.830 437 D CB -0.190 40.639 40.800 0.048 0.000 0.959 437 D HN 0.082 nan 8.370 nan 0.000 0.452 438 L N 0.373 121.626 121.223 0.050 0.000 2.012 438 L HA -0.082 4.258 4.340 -0.000 0.000 0.210 438 L C 2.193 179.179 176.870 0.194 0.000 1.073 438 L CA 1.636 56.528 54.840 0.086 0.000 0.748 438 L CB -0.619 41.441 42.059 0.002 0.000 0.891 438 L HN 0.273 nan 8.230 nan 0.000 0.431 439 I N -0.616 120.040 120.570 0.145 0.000 2.286 439 I HA -0.270 3.900 4.170 -0.000 0.000 0.248 439 I C 2.350 178.544 176.117 0.129 0.000 1.115 439 I CA 1.359 62.742 61.300 0.138 0.000 1.392 439 I CB -0.334 37.586 38.000 -0.134 0.000 1.065 439 I HN 0.360 nan 8.210 nan 0.000 0.418 440 E N 0.166 120.416 120.200 0.083 0.000 2.106 440 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 440 E C 2.116 178.806 176.600 0.151 0.000 0.984 440 E CA 1.728 58.183 56.400 0.091 0.000 0.806 440 E CB -0.101 29.644 29.700 0.074 0.000 0.750 440 E HN 0.453 nan 8.360 nan 0.000 0.458 441 T N 0.729 115.401 114.554 0.197 0.000 2.737 441 T HA -0.183 4.167 4.350 -0.000 0.000 0.265 441 T C 1.271 176.159 174.700 0.313 0.000 1.038 441 T CA 0.861 63.107 62.100 0.243 0.000 1.144 441 T CB -0.337 68.688 68.868 0.261 0.000 0.866 441 T HN 0.409 nan 8.240 nan 0.000 0.434 442 W N 1.720 123.095 121.300 0.123 0.000 2.355 442 W HA -0.112 4.548 4.660 -0.000 0.000 0.309 442 W C 1.859 178.414 176.519 0.058 0.000 1.206 442 W CA 0.991 58.388 57.345 0.087 0.000 1.284 442 W CB -0.449 29.054 29.460 0.071 0.000 1.145 442 W HN 0.231 nan 8.180 nan 0.000 0.502 443 I N 0.687 121.386 120.570 0.215 0.000 2.286 443 I HA -0.345 3.825 4.170 -0.000 0.000 0.248 443 I C 2.550 178.688 176.117 0.035 0.000 1.115 443 I CA 1.573 62.918 61.300 0.076 0.000 1.392 443 I CB -0.698 37.349 38.000 0.079 0.000 1.065 443 I HN -0.163 nan 8.210 nan 0.000 0.418 444 S N 0.632 116.380 115.700 0.080 0.000 2.345 444 S HA -0.183 4.287 4.470 -0.000 0.000 0.220 444 S C 1.897 176.515 174.600 0.030 0.000 1.031 444 S CA 1.297 59.530 58.200 0.055 0.000 0.996 444 S CB -0.527 62.724 63.200 0.086 0.000 0.882 444 S HN 0.376 nan 8.310 nan 0.000 0.445 445 F N 2.786 122.687 119.950 -0.082 0.000 2.095 445 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 445 F C 2.239 177.915 175.800 -0.207 0.000 1.104 445 F CA 1.434 59.352 58.000 -0.137 0.000 1.232 445 F CB -0.072 38.830 39.000 -0.163 0.000 0.987 445 F HN -0.013 nan 8.300 nan 0.000 0.475 446 K N 0.411 120.801 120.400 -0.017 0.000 2.057 446 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 446 K C 2.149 178.682 176.600 -0.111 0.000 1.049 446 K CA 1.541 57.752 56.287 -0.126 0.000 0.931 446 K CB -0.621 31.720 32.500 -0.265 0.000 0.714 446 K HN 0.352 nan 8.250 nan 0.000 0.440 447 R N 0.846 121.291 120.500 -0.091 0.000 2.066 447 R HA -0.075 4.265 4.340 -0.000 0.000 0.232 447 R C 2.316 178.557 176.300 -0.099 0.000 1.131 447 R CA 1.342 57.395 56.100 -0.077 0.000 0.955 447 R CB -0.089 30.181 30.300 -0.050 0.000 0.851 447 R HN 0.348 nan 8.270 nan 0.000 0.432 448 E N -0.073 120.049 120.200 -0.130 0.000 2.112 448 E HA -0.046 4.304 4.350 -0.000 0.000 0.190 448 E C 1.340 177.810 176.600 -0.216 0.000 0.979 448 E CA 0.646 56.952 56.400 -0.156 0.000 0.814 448 E CB 0.146 29.750 29.700 -0.159 0.000 0.762 448 E HN 0.307 nan 8.360 nan 0.000 0.460 449 N N 0.407 118.913 118.700 -0.322 0.000 2.356 449 N HA 0.002 4.742 4.740 -0.000 0.000 0.178 449 N C 0.570 175.954 175.510 -0.210 0.000 1.075 449 N CA 0.559 53.390 53.050 -0.365 0.000 0.889 449 N CB 0.599 38.622 38.487 -0.773 0.000 0.999 449 N HN 0.197 nan 8.380 nan 0.000 0.464 450 E N 0.200 120.310 120.200 -0.150 0.000 2.676 450 E HA 0.062 4.412 4.350 -0.000 0.000 0.222 450 E C 0.489 177.047 176.600 -0.071 0.000 0.968 450 E CA -0.196 56.149 56.400 -0.092 0.000 1.090 450 E CB 0.847 30.509 29.700 -0.064 0.000 1.066 450 E HN 0.088 nan 8.360 nan 0.000 0.496 451 E N 1.109 121.275 120.200 -0.055 0.000 2.790 451 E HA -0.294 4.056 4.350 -0.000 0.000 0.259 451 E C -1.157 175.418 176.600 -0.041 0.000 1.064 451 E CA 2.416 58.788 56.400 -0.046 0.000 1.581 451 E CB -1.113 28.556 29.700 -0.052 0.000 1.438 451 E HN 0.255 nan 8.360 nan 0.000 0.414 452 P HA -0.114 nan 4.420 nan 0.000 0.215 452 P C 1.807 179.087 177.300 -0.033 0.000 1.153 452 P CA 1.768 64.838 63.100 -0.049 0.000 0.853 452 P CB -0.022 31.636 31.700 -0.071 0.000 0.788 453 V N -0.302 119.592 119.914 -0.034 0.000 2.358 453 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 453 V C 2.278 178.378 176.094 0.010 0.000 1.047 453 V CA 2.112 64.402 62.300 -0.017 0.000 1.035 453 V CB -1.387 30.424 31.823 -0.019 0.000 0.658 453 V HN 0.136 nan 8.190 nan 0.000 0.452 454 N N 0.703 119.405 118.700 0.003 0.000 2.223 454 N HA -0.143 4.597 4.740 -0.000 0.000 0.185 454 N C 1.640 177.161 175.510 0.019 0.000 1.016 454 N CA 1.747 54.804 53.050 0.012 0.000 0.863 454 N CB -0.268 38.217 38.487 -0.003 0.000 0.983 454 N HN 0.690 nan 8.380 nan 0.000 0.429 455 I N -2.929 117.647 120.570 0.011 0.000 3.059 455 I HA 0.123 4.293 4.170 -0.000 0.000 0.270 455 I C -0.079 176.060 176.117 0.037 0.000 1.238 455 I CA 0.249 61.559 61.300 0.017 0.000 1.478 455 I CB -0.038 37.965 38.000 0.004 0.000 1.097 455 I HN -0.099 nan 8.210 nan 0.000 0.455 456 R N 2.685 123.212 120.500 0.045 0.000 2.221 456 R HA 0.423 4.762 4.340 -0.000 0.000 0.327 456 R C -2.305 174.066 176.300 0.118 0.000 1.033 456 R CA -1.760 54.382 56.100 0.069 0.000 0.887 456 R CB 0.401 30.727 30.300 0.043 0.000 1.057 456 R HN 0.062 nan 8.270 nan 0.000 0.455 457 P HA -0.075 nan 4.420 nan 0.000 0.265 457 P C -0.824 176.667 177.300 0.318 0.000 1.193 457 P CA 0.145 63.401 63.100 0.260 0.000 0.765 457 P CB 0.412 32.333 31.700 0.369 0.000 0.823 458 H N 4.565 123.769 119.070 0.223 0.000 2.582 458 H HA 0.152 4.708 4.556 -0.000 0.000 0.345 458 H C -1.410 174.114 175.328 0.326 0.000 1.104 458 H CA -1.612 54.563 56.048 0.211 0.000 1.390 458 H CB 0.898 30.757 29.762 0.162 0.000 1.461 458 H HN 0.335 nan 8.280 nan 0.000 0.551 459 P HA -0.214 nan 4.420 nan 0.000 0.217 459 P C 0.686 178.287 177.300 0.501 0.000 1.148 459 P CA 1.202 64.494 63.100 0.320 0.000 0.828 459 P CB -0.032 31.728 31.700 0.099 0.000 0.783 460 Y N 0.622 121.233 120.300 0.517 0.000 2.497 460 Y HA -0.111 4.439 4.550 -0.000 0.000 0.292 460 Y C 1.937 177.893 175.900 0.093 0.000 1.137 460 Y CA 1.127 59.368 58.100 0.235 0.000 1.285 460 Y CB -0.504 38.004 38.460 0.081 0.000 0.991 460 Y HN 0.060 nan 8.280 nan 0.000 0.556 461 E N -1.226 119.101 120.200 0.212 0.000 2.204 461 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 461 E C 1.626 178.136 176.600 -0.150 0.000 0.989 461 E CA 0.987 57.401 56.400 0.023 0.000 0.824 461 E CB -0.262 29.540 29.700 0.169 0.000 0.756 461 E HN 0.469 nan 8.360 nan 0.000 0.477 462 F N 0.567 120.538 119.950 0.036 0.000 2.293 462 F HA -0.041 4.486 4.527 -0.000 0.000 0.297 462 F C 2.375 178.142 175.800 -0.055 0.000 1.089 462 F CA 0.738 58.775 58.000 0.062 0.000 1.377 462 F CB -0.170 38.876 39.000 0.078 0.000 1.051 462 F HN 0.014 nan 8.300 nan 0.000 0.511 463 A N -0.128 122.650 122.820 -0.070 0.000 1.898 463 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 463 A C 1.982 179.346 177.584 -0.367 0.000 1.181 463 A CA 1.424 53.315 52.037 -0.244 0.000 0.620 463 A CB -0.767 17.950 19.000 -0.472 0.000 0.819 463 A HN 0.245 nan 8.150 nan 0.000 0.442 464 L N -2.248 118.606 121.223 -0.616 0.000 2.131 464 L HA -0.001 4.339 4.340 -0.000 0.000 0.206 464 L C 1.605 178.062 176.870 -0.688 0.000 1.087 464 L CA 1.631 55.981 54.840 -0.817 0.000 0.767 464 L CB -0.813 40.409 42.059 -1.395 0.000 0.917 464 L HN 0.558 nan 8.230 nan 0.000 0.441 465 Y N -4.587 115.646 120.300 -0.112 0.000 2.527 465 Y HA 0.124 4.674 4.550 -0.000 0.000 0.247 465 Y C 1.868 177.713 175.900 -0.091 0.000 1.138 465 Y CA -1.183 56.850 58.100 -0.111 0.000 1.228 465 Y CB -0.939 37.424 38.460 -0.163 0.000 1.252 465 Y HN 0.021 nan 8.280 nan 0.000 0.531 466 Y N 1.855 122.137 120.300 -0.030 0.000 2.207 466 Y HA -0.219 4.331 4.550 -0.000 0.000 0.287 466 Y C 1.070 176.982 175.900 0.019 0.000 1.156 466 Y CA 1.885 59.986 58.100 0.002 0.000 1.182 466 Y CB 0.054 38.561 38.460 0.078 0.000 0.979 466 Y HN 0.031 nan 8.280 nan 0.000 0.521 467 D N 0.159 120.647 120.400 0.146 0.000 2.328 467 D HA 0.023 4.663 4.640 -0.000 0.000 0.226 467 D C 0.957 177.270 176.300 0.020 0.000 1.066 467 D CA 0.655 54.706 54.000 0.085 0.000 0.861 467 D CB -0.740 40.121 40.800 0.103 0.000 0.912 467 D HN 0.265 nan 8.370 nan 0.000 0.521 501 S N 1.219 116.913 115.700 -0.010 0.000 2.580 501 S HA 0.376 4.846 4.470 -0.000 0.000 0.266 501 S C -0.595 174.000 174.600 -0.008 0.000 1.354 501 S CA -0.077 58.117 58.200 -0.010 0.000 1.008 501 S CB 1.892 65.085 63.200 -0.013 0.000 0.898 501 S HN 0.057 nan 8.310 nan 0.000 0.555 502 P HA 0.032 nan 4.420 nan 0.000 0.221 502 P C 1.649 178.948 177.300 -0.001 0.000 1.150 502 P CA 1.545 64.644 63.100 -0.002 0.000 0.800 502 P CB -0.885 30.815 31.700 0.001 0.000 0.787 503 G N 1.393 110.114 108.800 -0.131 0.000 3.404 503 G HA2 -0.495 3.465 3.960 -0.000 0.000 0.321 503 G HA3 -0.495 3.465 3.960 -0.000 0.000 0.321 503 G C 1.468 176.351 174.900 -0.028 0.000 2.091 503 G CA 1.713 46.770 45.100 -0.071 0.000 2.356 503 G HN 0.389 nan 8.290 nan 0.000 0.896 504 N N 0.968 119.299 118.700 -0.615 0.000 1.870 504 N HA -0.241 4.498 4.740 -0.000 0.000 0.142 504 N C 0.925 176.106 175.510 -0.549 0.000 0.637 504 N CA 2.492 55.259 53.050 -0.473 0.000 0.828 504 N CB -0.278 38.073 38.487 -0.227 0.000 0.846 504 N HN 0.881 nan 8.380 nan 0.000 1.221 602 E N 0.993 121.205 120.200 0.019 0.000 2.441 602 E HA 0.420 4.770 4.350 -0.000 0.000 0.207 602 E C 0.512 177.107 176.600 -0.008 0.000 0.803 602 E CA -0.029 56.373 56.400 0.004 0.000 1.240 602 E CB 0.243 29.941 29.700 -0.004 0.000 1.233 602 E HN 0.152 nan 8.360 nan 0.000 0.590 603 K N 0.000 120.387 120.400 -0.022 0.000 2.780 603 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 603 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 603 K CB 0.000 32.470 32.500 -0.051 0.000 1.064 603 K HN 0.000 nan 8.250 nan 0.000 0.543