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_B 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 1.426 64.225 63.100 -0.502 0.000 0.908 2 P CB 0.031 31.273 31.700 -0.764 0.000 0.791 3 D N -0.749 119.492 120.400 -0.266 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 1.126 55.116 54.000 -0.016 0.000 0.856 3 D CB -0.678 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 0.105 120.469 120.400 -0.060 0.000 2.144 4 D HA -0.085 4.555 4.640 -0.000 0.000 0.200 4 D C 2.276 178.564 176.300 -0.021 0.000 0.978 4 D CA 0.395 54.380 54.000 -0.024 0.000 0.833 4 D CB 0.083 40.864 40.800 -0.031 0.000 0.961 4 D HN 0.131 nan 8.370 nan 0.000 0.470 5 V N 0.871 120.732 119.914 -0.088 0.000 2.407 5 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 5 V C 2.188 178.303 176.094 0.036 0.000 1.055 5 V CA 1.291 63.568 62.300 -0.039 0.000 1.049 5 V CB -0.695 31.127 31.823 -0.001 0.000 0.662 5 V HN 0.130 nan 8.190 nan 0.000 0.455 6 F N 0.347 120.342 119.950 0.076 0.000 2.186 6 F HA -0.164 4.363 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 1.790 59.826 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 0.704 57.059 56.287 0.113 0.000 0.948 7 K CB -0.150 32.391 32.500 0.067 0.000 0.728 7 K HN 0.306 nan 8.250 nan 0.000 0.448 8 L N 0.491 121.763 121.223 0.082 0.000 2.027 8 L HA -0.131 4.209 4.340 -0.000 0.000 0.206 8 L C 2.349 179.267 176.870 0.080 0.000 1.074 8 L CA 1.600 56.476 54.840 0.059 0.000 0.745 8 L CB -0.470 41.612 42.059 0.039 0.000 0.898 8 L HN 0.305 nan 8.230 nan 0.000 0.433 9 A N -0.300 122.601 122.820 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 1.830 53.962 52.037 0.158 0.000 0.627 9 A CB -0.362 18.808 19.000 0.284 0.000 0.815 9 A HN 0.396 nan 8.150 nan 0.000 0.443 10 K N -0.440 120.042 120.400 0.136 0.000 2.001 10 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 10 K C 1.384 178.018 176.600 0.057 0.000 1.048 10 K CA 1.609 57.951 56.287 0.091 0.000 0.932 10 K CB -0.158 32.393 32.500 0.085 0.000 0.715 10 K HN 0.301 nan 8.250 nan 0.000 0.437 11 D N 0.749 121.180 120.400 0.052 0.000 2.178 11 D HA -0.119 4.521 4.640 -0.000 0.000 0.201 11 D C 1.223 177.539 176.300 0.026 0.000 0.980 11 D CA 0.952 54.972 54.000 0.033 0.000 0.842 11 D CB 0.081 40.898 40.800 0.028 0.000 0.948 11 D HN 0.239 nan 8.370 nan 0.000 0.472 12 E N 0.445 120.664 120.200 0.032 0.000 2.476 12 E HA 0.021 4.371 4.350 -0.000 0.000 0.191 12 E C 0.123 176.733 176.600 0.018 0.000 1.064 12 E CA -0.045 56.368 56.400 0.022 0.000 0.866 12 E CB 0.138 29.850 29.700 0.020 0.000 0.952 12 E HN 0.331 nan 8.360 nan 0.000 0.492 13 K N 0.065 120.477 120.400 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 0.172 56.465 56.287 0.010 0.000 0.740 13 K CB -1.988 30.512 32.500 0.000 0.000 1.273 13 K HN -0.041 nan 8.250 nan 0.000 0.477 14 V N 1.543 121.469 119.914 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 1.105 63.412 62.300 0.012 0.000 1.127 14 V CB 1.101 32.958 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 -0.230 176.087 176.600 -0.471 0.000 0.971 15 E CA 0.468 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 -0.943 119.381 120.300 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 -1.450 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 1.441 121.436 119.914 0.135 0.000 2.407 17 V HA 0.193 4.313 4.120 -0.000 0.000 0.291 17 V C -1.229 174.792 176.094 -0.122 0.000 1.018 17 V CA -0.737 61.505 62.300 -0.097 0.000 0.842 17 V CB 1.536 33.155 31.823 -0.340 0.000 0.996 17 V HN 0.669 nan 8.190 nan 0.000 0.426 18 D N 3.616 123.934 120.400 -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 -0.011 53.893 54.000 -0.161 0.000 0.850 18 D CB 1.581 42.335 40.800 -0.077 0.000 1.061 18 D HN 0.282 nan 8.370 nan 0.000 0.487 19 V N 5.890 125.485 119.914 -0.532 0.000 2.372 19 V HA 0.298 4.418 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 -0.210 61.588 62.300 -0.836 0.000 0.930 19 V CB 0.216 30.979 31.823 -1.767 0.000 1.031 19 V HN 0.412 nan 8.190 nan 0.000 0.479 20 R N 5.002 125.365 120.500 -0.227 0.000 2.664 20 R HA 0.820 5.160 4.340 -0.000 0.000 0.286 20 R C -0.942 175.382 176.300 0.040 0.000 0.967 20 R CA -0.491 55.514 56.100 -0.159 0.000 0.933 20 R CB 2.193 32.380 30.300 -0.189 0.000 1.146 20 R HN 0.692 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 -0.994 174.771 175.800 -0.057 0.000 1.108 21 F CA -1.396 56.541 58.000 -0.104 0.000 0.957 21 F CB 0.770 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 3.551 122.885 119.300 0.056 0.000 2.369 22 C HA 0.519 4.979 4.460 -0.000 0.000 0.358 22 C C -0.112 174.990 174.990 0.186 0.000 1.274 22 C CA -0.318 58.716 59.018 0.027 0.000 1.935 22 C CB -0.445 27.305 27.740 0.015 0.000 2.431 22 C HN 0.944 nan 8.230 nan 0.000 0.545 23 D N 4.396 124.796 120.400 0.001 0.000 2.423 23 D HA 0.022 4.662 4.640 -0.000 0.000 0.255 23 D C 1.271 177.510 176.300 -0.102 0.000 1.174 23 D CA -0.647 53.250 54.000 -0.172 0.000 1.008 23 D CB 0.355 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 0.269 121.274 121.223 -0.363 0.000 1.956 24 L HA -0.116 4.224 4.340 -0.000 0.000 0.216 24 L C -0.702 176.194 176.870 0.043 0.000 1.073 24 L CA 2.223 57.052 54.840 -0.018 0.000 0.762 24 L CB -1.934 40.070 42.059 -0.092 0.000 0.889 24 L HN 0.437 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 2.183 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 -1.396 107.420 108.800 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 -0.054 174.845 174.900 -0.001 0.000 0.992 26 G CA -0.487 44.645 45.100 0.054 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 0.607 176.653 176.117 -0.119 0.000 0.992 27 I CA -0.862 60.394 61.300 -0.074 0.000 1.268 27 I CB 1.267 39.222 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 0.143 4.623 4.480 -0.000 0.000 0.350 28 M C -0.022 176.083 176.300 -0.324 0.000 1.321 28 M CA 0.177 55.340 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 -0.631 0.000 0.885 29 Q CB 2.401 30.490 28.738 -1.083 0.000 1.311 29 Q HN 0.804 nan 8.270 nan 0.000 0.461 30 H N -1.244 117.547 119.070 -0.465 0.000 3.003 30 H HA 0.659 5.215 4.556 -0.000 0.000 0.327 30 H C -1.585 173.696 175.328 -0.078 0.000 1.353 30 H CA -1.083 54.761 56.048 -0.339 0.000 1.142 30 H CB 0.703 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 -0.863 118.893 119.950 -0.323 0.000 2.654 31 F HA 0.695 5.222 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 -0.775 57.043 58.000 -0.303 0.000 0.957 31 F CB 1.703 40.642 39.000 -0.101 0.000 1.309 31 F HN 0.586 nan 8.300 nan 0.000 0.446 32 T N 3.889 118.471 114.554 0.047 0.000 2.885 32 T HA 0.773 5.123 4.350 -0.000 0.000 0.285 32 T C -0.418 174.345 174.700 0.106 0.000 1.019 32 T CA -0.539 61.542 62.100 -0.032 0.000 1.010 32 T CB 1.614 70.395 68.868 -0.145 0.000 1.022 32 T HN 0.816 nan 8.240 nan 0.000 0.466 33 I N -0.078 120.552 120.570 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 58.105 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 0.301 nan 8.210 nan 0.000 0.429 34 P HA 0.073 nan 4.420 nan 0.000 0.271 34 P C 0.505 177.961 177.300 0.260 0.000 1.218 34 P CA -0.071 63.237 63.100 0.347 0.000 0.780 34 P CB 1.396 33.248 31.700 0.252 0.000 0.901 35 A N 3.428 126.366 122.820 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 -1.697 17.374 19.000 0.118 0.000 0.814 35 A HN 0.670 nan 8.150 nan 0.000 0.446 36 S N -0.221 115.574 115.700 0.159 0.000 2.442 36 S HA 0.099 4.569 4.470 -0.000 0.000 0.236 36 S C 1.715 176.406 174.600 0.151 0.000 1.007 36 S CA 1.111 59.387 58.200 0.127 0.000 0.965 36 S CB -0.446 62.803 63.200 0.083 0.000 0.773 36 S HN 0.947 nan 8.310 nan 0.000 0.504 37 A N 0.011 122.953 122.820 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 51.865 52.037 0.208 0.000 0.843 37 A CB -0.420 18.699 19.000 0.198 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 -0.505 175.535 175.800 0.400 0.000 1.105 38 F CA -1.684 56.485 58.000 0.281 0.000 1.153 38 F CB 0.130 39.295 39.000 0.274 0.000 1.362 38 F HN 0.353 nan 8.300 nan 0.000 0.511 39 D N 2.428 122.823 120.400 -0.009 0.000 2.798 39 D HA 0.282 4.921 4.640 -0.000 0.000 0.308 39 D C 0.562 176.999 176.300 0.230 0.000 1.187 39 D CA -0.820 53.161 54.000 -0.032 0.000 1.033 39 D CB 0.723 41.423 40.800 -0.166 0.000 1.445 39 D HN 0.154 nan 8.370 nan 0.000 0.550 40 K N -0.115 120.356 120.400 0.119 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 0.239 0.000 1.045 40 K CA 2.001 58.403 56.287 0.192 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 0.708 116.504 115.700 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 -0.691 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 0.998 121.043 119.914 0.218 0.000 2.427 42 V HA -0.093 4.027 4.120 -0.000 0.000 0.248 42 V C 2.246 178.391 176.094 0.086 0.000 1.051 42 V CA 1.727 64.135 62.300 0.181 0.000 1.048 42 V CB -1.162 30.792 31.823 0.218 0.000 0.666 42 V HN 0.399 nan 8.190 nan 0.000 0.456 43 F N 0.826 120.805 119.950 0.049 0.000 2.039 43 F HA -0.111 4.416 4.527 -0.000 0.000 0.294 43 F C 2.411 178.219 175.800 0.014 0.000 1.130 43 F CA 1.779 59.785 58.000 0.011 0.000 1.189 43 F CB -0.761 38.217 39.000 -0.037 0.000 0.983 43 F HN 0.178 nan 8.300 nan 0.000 0.471 44 D N -0.444 120.090 120.400 0.223 0.000 2.183 44 D HA -0.084 4.556 4.640 -0.000 0.000 0.205 44 D C 1.510 177.846 176.300 0.061 0.000 0.962 44 D CA 1.225 55.290 54.000 0.109 0.000 0.849 44 D CB -0.300 40.552 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 1.454 177.781 176.300 0.044 0.000 0.964 45 D CA 0.975 55.004 54.000 0.048 0.000 0.875 45 D CB 0.555 41.389 40.800 0.056 0.000 0.996 45 D HN 0.229 nan 8.370 nan 0.000 0.497 46 G N 0.190 109.040 108.800 0.083 0.000 2.757 46 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.638 46 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.638 46 G C -1.000 173.979 174.900 0.131 0.000 1.344 46 G CA -0.591 44.575 45.100 0.110 0.000 0.855 46 G HN 0.181 nan 8.290 nan 0.000 0.537 47 L N -0.103 121.214 121.223 0.156 0.000 2.386 47 L HA 0.758 5.098 4.340 -0.000 0.000 0.271 47 L C 0.753 177.689 176.870 0.108 0.000 0.993 47 L CA -0.718 54.211 54.840 0.147 0.000 0.819 47 L CB 2.099 44.281 42.059 0.205 0.000 1.294 47 L HN 1.252 nan 8.230 nan 0.000 0.414 48 A N 2.671 125.528 122.820 0.061 0.000 2.366 48 A HA 0.484 4.804 4.320 -0.000 0.000 0.272 48 A C -1.026 176.575 177.584 0.028 0.000 1.135 48 A CA -0.123 51.924 52.037 0.017 0.000 0.804 48 A CB 0.249 19.225 19.000 -0.040 0.000 1.064 48 A HN 0.632 nan 8.150 nan 0.000 0.499 49 F N 3.395 123.248 119.950 -0.161 0.000 2.361 49 F HA 0.218 4.745 4.527 -0.000 0.000 0.364 49 F C -0.150 175.521 175.800 -0.216 0.000 1.117 49 F CA -1.126 56.731 58.000 -0.239 0.000 1.071 49 F CB 0.833 39.702 39.000 -0.219 0.000 1.188 49 F HN 0.673 nan 8.300 nan 0.000 0.464 50 D N 5.441 125.389 120.400 -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 -0.681 0.000 1.320 50 D CA 0.371 53.983 54.000 -0.647 0.000 0.929 50 D CB 0.131 40.579 40.800 -0.588 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 0.237 174.988 174.900 -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 0.369 115.919 115.700 -0.249 0.000 2.766 52 S HA 0.802 5.272 4.470 -0.000 0.000 0.307 52 S C 0.342 174.947 174.600 0.008 0.000 1.121 52 S CA -0.114 58.010 58.200 -0.126 0.000 0.980 52 S CB 1.472 64.591 63.200 -0.135 0.000 1.159 52 S HN 1.155 nan 8.310 nan 0.000 0.546 53 S N -0.015 115.708 115.700 0.038 0.000 3.217 53 S HA -0.142 4.328 4.470 -0.000 0.000 0.857 53 S C 0.146 174.779 174.600 0.055 0.000 1.078 53 S CA 0.146 58.388 58.200 0.070 0.000 1.169 53 S CB -0.560 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 2.424 123.023 120.570 0.048 0.000 2.681 54 I HA 0.236 4.406 4.170 -0.000 0.000 0.247 54 I C 2.071 178.225 176.117 0.062 0.000 1.091 54 I CA 0.830 62.154 61.300 0.039 0.000 1.442 54 I CB -0.267 37.745 38.000 0.018 0.000 1.219 54 I HN 0.718 nan 8.210 nan 0.000 0.451 55 R N 0.404 120.945 120.500 0.069 0.000 2.395 55 R HA 0.098 4.438 4.340 -0.000 0.000 0.202 55 R C 0.464 176.862 176.300 0.163 0.000 1.088 55 R CA 0.825 56.979 56.100 0.090 0.000 1.090 55 R CB -0.519 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 -1.671 107.239 108.800 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 -0.860 174.264 174.900 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 0.490 120.583 119.950 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 59.502 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 0.518 nan 8.300 nan 0.000 0.666 58 Q N 1.024 120.747 119.800 -0.129 0.000 2.364 58 Q HA 0.062 4.402 4.340 -0.000 0.000 0.263 58 Q C 0.890 176.785 176.000 -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 1.796 117.416 115.700 -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 1.299 59.419 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 -1.600 118.866 120.570 -0.173 0.000 4.442 60 I HA 0.306 4.476 4.170 -0.000 0.000 0.331 60 I C 0.931 177.044 176.117 -0.006 0.000 1.364 60 I CA -0.096 61.145 61.300 -0.099 0.000 1.207 60 I CB -0.240 37.714 38.000 -0.077 0.000 1.298 60 I HN 0.713 nan 8.210 nan 0.000 0.463 61 H N 1.231 120.321 119.070 0.034 0.000 2.537 61 H HA 0.389 4.945 4.556 -0.000 0.000 0.295 61 H C 0.576 176.021 175.328 0.195 0.000 1.054 61 H CA 0.413 56.517 56.048 0.093 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 1.127 121.467 120.200 0.232 0.000 2.767 62 E HA -0.030 4.320 4.350 -0.000 0.000 0.192 62 E C 1.442 177.982 176.600 -0.100 0.000 0.938 62 E CA 0.617 57.085 56.400 0.113 0.000 1.312 62 E CB 0.285 30.086 29.700 0.168 0.000 1.072 62 E HN 0.281 nan 8.360 nan 0.000 0.511 63 S N 0.180 115.833 115.700 -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 -1.147 61.994 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 0.087 176.299 176.300 -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 -0.561 118.978 119.600 -0.102 0.000 2.619 65 M HA 0.591 5.071 4.480 -0.000 0.000 0.297 65 M C -1.818 174.484 176.300 0.004 0.000 1.229 65 M CA -1.087 54.181 55.300 -0.054 0.000 0.860 65 M CB 2.278 34.842 32.600 -0.060 0.000 1.741 65 M HN 0.106 nan 8.290 nan 0.000 0.462 66 L N 2.513 123.772 121.223 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 0.723 nan 8.230 nan 0.000 0.419 67 L N 6.268 127.576 121.223 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 -0.253 54.748 54.840 0.269 0.000 0.829 67 L CB 0.998 43.089 42.059 0.053 0.000 1.211 67 L HN 0.392 nan 8.230 nan 0.000 0.427 68 L N 6.741 128.170 121.223 0.344 0.000 2.264 68 L HA 0.480 4.820 4.340 -0.000 0.000 0.289 68 L C -1.952 174.897 176.870 -0.036 0.000 1.044 68 L CA -1.768 53.166 54.840 0.155 0.000 0.807 68 L CB 1.209 43.296 42.059 0.046 0.000 1.192 68 L HN 0.333 nan 8.230 nan 0.000 0.425 69 P HA 0.045 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 1.445 32.372 31.700 -1.288 0.000 0.881 70 D N 4.215 124.359 120.400 -0.427 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 -0.131 0.000 1.089 70 D CA -2.452 51.492 54.000 -0.092 0.000 0.883 70 D CB 0.947 41.693 40.800 -0.089 0.000 1.029 70 D HN 0.173 nan 8.370 nan 0.000 0.517 71 P HA -0.166 nan 4.420 nan 0.000 0.221 71 P C 1.061 178.314 177.300 -0.078 0.000 1.145 71 P CA 0.609 63.704 63.100 -0.007 0.000 0.795 71 P CB 0.595 32.348 31.700 0.087 0.000 0.775 72 E N 0.432 120.555 120.200 -0.128 0.000 2.208 72 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 72 E C 1.520 177.940 176.600 -0.299 0.000 0.988 72 E CA 1.580 57.819 56.400 -0.268 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 -1.972 112.438 114.554 -0.241 0.000 3.129 73 T HA 0.355 4.705 4.350 -0.000 0.000 0.251 73 T C 0.670 175.275 174.700 -0.158 0.000 1.117 73 T CA 0.233 62.217 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 2.565 125.300 122.820 -0.142 0.000 2.484 74 A HA 0.582 4.902 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 -0.474 51.496 52.037 -0.110 0.000 0.780 74 A CB 0.091 19.050 19.000 -0.069 0.000 1.061 74 A HN 0.401 nan 8.150 nan 0.000 0.505 75 R N 2.445 122.893 120.500 -0.087 0.000 2.673 75 R HA 0.386 4.726 4.340 -0.000 0.000 0.281 75 R C -1.011 175.261 176.300 -0.048 0.000 0.991 75 R CA -0.935 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 2.055 122.604 120.570 -0.035 0.000 2.471 76 I HA 0.016 4.186 4.170 -0.000 0.000 0.286 76 I C 0.792 176.890 176.117 -0.032 0.000 1.079 76 I CA -0.113 61.171 61.300 -0.028 0.000 1.398 76 I CB 0.414 38.399 38.000 -0.025 0.000 1.403 76 I HN 0.389 nan 8.210 nan 0.000 0.530 77 D N 9.633 130.026 120.400 -0.011 0.000 2.371 77 D HA 0.090 4.730 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 -1.125 52.883 54.000 0.013 0.000 0.881 77 D CB 1.667 42.528 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 0.701 177.667 177.300 -0.557 0.000 1.229 78 P CA 0.269 63.064 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 -0.238 119.742 119.950 0.051 0.000 2.453 79 F HA 0.298 4.825 4.527 -0.000 0.000 0.284 79 F C 1.543 177.377 175.800 0.056 0.000 1.065 79 F CA -0.428 57.593 58.000 0.034 0.000 1.411 79 F CB -0.835 38.155 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 0.216 4.556 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 56.563 56.100 0.179 0.000 1.037 80 R CB 0.767 31.171 30.300 0.174 0.000 0.951 80 R HN 0.289 nan 8.270 nan 0.000 0.418 81 A N 4.668 127.565 122.820 0.128 0.000 1.873 81 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 81 A C 0.927 178.570 177.584 0.100 0.000 1.193 81 A CA 1.710 53.809 52.037 0.103 0.000 0.629 81 A CB -0.454 18.606 19.000 0.100 0.000 0.826 81 A HN 0.784 nan 8.150 nan 0.000 0.447 82 A N -0.053 122.851 122.820 0.139 0.000 2.404 82 A HA 0.451 4.771 4.320 -0.000 0.000 0.273 82 A C 0.334 177.991 177.584 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 2.588 123.017 120.400 0.048 0.000 2.405 83 K HA 0.116 4.436 4.320 -0.000 0.000 0.276 83 K C -0.347 176.286 176.600 0.054 0.000 1.099 83 K CA 1.073 57.381 56.287 0.034 0.000 1.120 83 K CB -0.505 31.997 32.500 0.004 0.000 0.877 83 K HN 0.612 nan 8.250 nan 0.000 0.472 84 T N 4.941 119.541 114.554 0.075 0.000 2.863 84 T HA 0.444 4.793 4.350 -0.000 0.000 0.285 84 T C -1.217 173.500 174.700 0.028 0.000 1.009 84 T CA -0.771 61.381 62.100 0.087 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 3.465 124.685 121.223 -0.006 0.000 2.287 85 L HA 0.512 4.852 4.340 -0.000 0.000 0.287 85 L C -0.526 176.282 176.870 -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 42.630 42.059 -0.068 0.000 1.217 85 L HN 0.589 nan 8.230 nan 0.000 0.420 86 N N 6.119 124.757 118.700 -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 -0.512 52.456 53.050 -0.137 0.000 0.946 86 N CB 1.379 39.766 38.487 -0.166 0.000 1.150 86 N HN 0.489 nan 8.380 nan 0.000 0.479 87 I N 0.871 121.371 120.570 -0.116 0.000 2.656 87 I HA 0.306 4.476 4.170 -0.000 0.000 0.292 87 I C -1.008 175.101 176.117 -0.013 0.000 1.144 87 I CA -1.099 60.126 61.300 -0.124 0.000 1.038 87 I CB 1.988 39.855 38.000 -0.222 0.000 1.244 87 I HN 0.373 nan 8.210 nan 0.000 0.420 88 N N 3.799 122.425 118.700 -0.124 0.000 2.509 88 N HA 0.626 5.366 4.740 -0.000 0.000 0.287 88 N C -1.169 174.227 175.510 -0.191 0.000 1.121 88 N CA -0.121 52.890 53.050 -0.064 0.000 0.977 88 N CB 1.224 39.625 38.487 -0.143 0.000 1.167 88 N HN 0.278 nan 8.380 nan 0.000 0.476 89 F N 0.322 120.117 119.950 -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 -0.291 0.000 1.057 89 F CA -0.857 57.012 58.000 -0.217 0.000 0.957 89 F CB 0.969 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 1.016 121.083 119.950 0.195 0.000 2.443 90 F HA 0.590 5.117 4.527 0.000 0.000 0.335 90 F C -0.187 175.747 175.800 0.223 0.000 1.104 90 F CA -1.075 57.005 58.000 0.133 0.000 1.013 90 F CB 1.394 40.475 39.000 0.135 0.000 1.136 90 F HN -0.054 nan 8.300 nan 0.000 0.470 91 V N 3.799 123.871 119.914 0.264 0.000 2.498 91 V HA 0.285 4.405 4.120 -0.000 0.000 0.279 91 V C 0.077 176.233 176.094 0.102 0.000 1.048 91 V CA -0.425 61.978 62.300 0.172 0.000 0.967 91 V CB 0.546 32.410 31.823 0.068 0.000 0.988 91 V HN 0.756 nan 8.190 nan 0.000 0.473 92 H N 2.410 121.509 119.070 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 55.345 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 0.086 120.551 120.400 0.109 0.000 2.490 93 D HA 0.180 4.820 4.640 -0.000 0.000 0.232 93 D C -2.331 173.952 176.300 -0.029 0.000 1.053 93 D CA -1.990 52.007 54.000 -0.006 0.000 0.914 93 D CB 3.177 43.991 40.800 0.023 0.000 1.431 93 D HN 0.080 nan 8.370 nan 0.000 0.483 94 P HA 0.129 nan 4.420 nan 0.000 0.231 94 P C 0.938 178.092 177.300 -0.244 0.000 1.168 94 P CA 0.560 63.512 63.100 -0.247 0.000 0.779 94 P CB 0.069 31.546 31.700 -0.372 0.000 0.844 95 F N 0.027 119.987 119.950 0.017 0.000 2.098 95 F HA -0.087 4.440 4.527 -0.000 0.000 0.294 95 F C 1.772 177.583 175.800 0.017 0.000 1.107 95 F CA 1.695 59.703 58.000 0.014 0.000 1.234 95 F CB -0.852 38.154 39.000 0.011 0.000 1.002 95 F HN -0.054 nan 8.300 nan 0.000 0.472 96 T N -3.659 111.021 114.554 0.211 0.000 3.275 96 T HA 0.303 4.653 4.350 -0.000 0.000 0.298 96 T C 0.336 175.101 174.700 0.109 0.000 0.988 96 T CA -0.314 61.864 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 0.853 122.142 121.223 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 0.255 0.000 1.195 97 L CA 0.688 55.612 54.840 0.140 0.000 0.946 97 L CB -1.721 40.379 42.059 0.070 0.000 1.891 97 L HN 0.560 nan 8.230 nan 0.000 0.963 98 E N 0.815 121.116 120.200 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 -1.763 54.696 56.400 0.099 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 0.313 63.083 63.100 -0.549 0.000 0.761 99 P CB -0.086 31.350 31.700 -0.440 0.000 0.785 100 Y N 3.812 123.922 120.300 -0.316 0.000 2.650 100 Y HA -0.021 4.529 4.550 -0.000 0.000 0.331 100 Y C 1.517 177.270 175.900 -0.246 0.000 1.165 100 Y CA -0.370 57.590 58.100 -0.233 0.000 1.473 100 Y CB 0.111 38.420 38.460 -0.251 0.000 1.224 100 Y HN 0.414 nan 8.280 nan 0.000 0.533 101 S N 4.578 120.024 115.700 -0.423 0.000 2.595 101 S HA -0.017 4.453 4.470 -0.000 0.000 0.235 101 S C 1.309 175.505 174.600 -0.674 0.000 0.974 101 S CA 0.652 58.576 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 0.046 55.529 56.100 -1.028 0.000 1.071 102 R CB 0.141 29.853 30.300 -0.979 0.000 1.116 102 R HN 0.362 nan 8.270 nan 0.000 0.524 103 D N 1.153 121.099 120.400 -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 -2.427 51.351 54.000 -0.370 0.000 0.866 103 D CB 1.718 42.409 40.800 -0.182 0.000 1.101 103 D HN -0.173 nan 8.370 nan 0.000 0.476 104 P HA -0.149 nan 4.420 nan 0.000 0.216 104 P C 1.096 178.181 177.300 -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 -1.015 119.169 120.500 -0.527 0.000 2.115 105 R HA -0.062 4.278 4.340 -0.000 0.000 0.230 105 R C 1.963 178.235 176.300 -0.046 0.000 1.111 105 R CA 1.353 57.145 56.100 -0.513 0.000 0.976 105 R CB -0.782 29.128 30.300 -0.651 0.000 0.870 105 R HN 0.375 nan 8.270 nan 0.000 0.445 106 N N 0.328 119.002 118.700 -0.044 0.000 2.216 106 N HA -0.076 4.664 4.740 -0.000 0.000 0.183 106 N C 1.595 176.994 175.510 -0.184 0.000 1.017 106 N CA 0.552 53.565 53.050 -0.063 0.000 0.861 106 N CB 0.094 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 2.439 178.378 176.117 -0.297 0.000 1.100 107 I CA 0.902 61.946 61.300 -0.427 0.000 1.374 107 I CB -1.586 35.996 38.000 -0.696 0.000 1.057 107 I HN 0.094 nan 8.210 nan 0.000 0.413 108 A N 0.723 123.443 122.820 -0.167 0.000 1.898 108 A HA -0.208 4.112 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 1.565 53.570 52.037 -0.054 0.000 0.620 108 A CB -0.621 18.428 19.000 0.081 0.000 0.819 108 A HN 0.355 nan 8.150 nan 0.000 0.442 109 R N -0.059 120.429 120.500 -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 57.699 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 0.447 nan 8.270 nan 0.000 0.435 110 K N -0.114 120.229 120.400 -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 1.740 124.553 122.820 -0.011 0.000 1.930 111 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 111 A C 1.884 179.543 177.584 0.124 0.000 1.175 111 A CA 1.309 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 -0.152 120.084 120.200 0.061 0.000 2.106 112 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 112 E C 1.767 178.389 176.600 0.037 0.000 0.984 112 E CA 1.239 57.668 56.400 0.048 0.000 0.806 112 E CB -0.268 29.440 29.700 0.013 0.000 0.750 112 E HN 0.762 nan 8.360 nan 0.000 0.458 113 N N -0.025 118.696 118.700 0.034 0.000 2.188 113 N HA -0.167 4.573 4.740 -0.000 0.000 0.184 113 N C 1.777 177.322 175.510 0.058 0.000 1.018 113 N CA 0.656 53.722 53.050 0.027 0.000 0.858 113 N CB -0.142 38.350 38.487 0.010 0.000 0.989 113 N HN 0.167 nan 8.380 nan 0.000 0.426 114 Y N 1.758 122.051 120.300 -0.012 0.000 2.224 114 Y HA -0.095 4.455 4.550 -0.000 0.000 0.289 114 Y C 2.173 178.083 175.900 0.017 0.000 1.146 114 Y CA 0.902 59.002 58.100 -0.000 0.000 1.182 114 Y CB -0.125 38.335 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 2.168 178.932 176.870 -0.176 0.000 1.075 115 L CA 1.897 56.646 54.840 -0.152 0.000 0.752 115 L CB -0.431 41.630 42.059 0.004 0.000 0.891 115 L HN 0.403 nan 8.230 nan 0.000 0.432 116 I N -0.620 119.887 120.570 -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 1.343 62.596 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 -0.176 115.434 115.700 -0.151 0.000 2.603 117 S HA -0.090 4.380 4.470 -0.000 0.000 0.229 117 S C 1.750 176.227 174.600 -0.206 0.000 0.972 117 S CA 1.103 59.225 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 0.593 nan 8.310 nan 0.000 0.536 118 T N -4.077 110.291 114.554 -0.311 0.000 3.015 118 T HA 0.495 4.845 4.350 -0.000 0.000 0.250 118 T C 1.786 176.410 174.700 -0.126 0.000 1.057 118 T CA 0.823 62.768 62.100 -0.259 0.000 1.066 118 T CB -0.279 68.374 68.868 -0.358 0.000 0.959 118 T HN 1.098 nan 8.240 nan 0.000 0.488 119 G N 1.561 110.299 108.800 -0.103 0.000 2.234 119 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.260 119 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.260 119 G C 0.918 175.796 174.900 -0.037 0.000 0.987 119 G CA 0.395 45.462 45.100 -0.054 0.000 0.625 119 G HN 0.559 nan 8.290 nan 0.000 0.532 120 I N 0.906 121.449 120.570 -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 1.938 63.230 61.300 -0.014 0.000 1.327 120 I CB -0.355 37.641 38.000 -0.006 0.000 1.034 120 I HN 0.751 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 -1.138 176.455 177.584 0.016 0.000 1.119 121 A CA -0.198 51.856 52.037 0.029 0.000 0.670 121 A CB 0.732 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 -1.108 119.312 120.400 0.033 0.000 2.513 122 D HA 0.381 5.021 4.640 -0.000 0.000 0.222 122 D C -0.206 176.091 176.300 -0.006 0.000 1.210 122 D CA 0.288 54.298 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 -0.004 114.534 114.554 -0.026 0.000 3.193 123 T HA 0.672 5.022 4.350 -0.000 0.000 0.332 123 T C -1.407 173.176 174.700 -0.196 0.000 1.208 123 T CA -0.838 61.155 62.100 -0.178 0.000 1.080 123 T CB 1.738 70.388 68.868 -0.364 0.000 1.180 123 T HN 0.164 nan 8.240 nan 0.000 0.469 124 A N 2.939 125.653 122.820 -0.177 0.000 2.291 124 A HA 0.752 5.072 4.320 -0.000 0.000 0.311 124 A C -1.231 176.344 177.584 -0.015 0.000 1.224 124 A CA -0.613 51.427 52.037 0.004 0.000 0.821 124 A CB 0.430 19.602 19.000 0.287 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 0.040 0.000 2.326 125 Y HA 0.519 5.069 4.550 -0.000 0.000 0.337 125 Y C -0.569 175.259 175.900 -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 1.290 121.332 119.950 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 -1.216 56.748 58.000 -0.060 0.000 0.955 126 F CB 2.210 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 2.347 111.233 108.800 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 -1.030 173.929 174.900 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 2.289 125.138 122.820 0.047 0.000 2.309 128 A HA 0.723 5.043 4.320 -0.000 0.000 0.298 128 A C 0.320 177.877 177.584 -0.044 0.000 1.165 128 A CA -0.693 51.396 52.037 0.086 0.000 0.821 128 A CB 0.456 19.603 19.000 0.245 0.000 1.102 128 A HN 0.693 nan 8.150 nan 0.000 0.500 129 E N 1.987 122.238 120.200 0.086 0.000 2.149 129 E HA 0.580 4.930 4.350 -0.000 0.000 0.255 129 E C -0.460 176.290 176.600 0.249 0.000 0.888 129 E CA -0.652 55.793 56.400 0.076 0.000 0.742 129 E CB 1.372 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 4.258 127.215 122.820 0.229 0.000 2.276 130 A HA 0.261 4.581 4.320 -0.000 0.000 0.300 130 A C -0.167 177.775 177.584 0.596 0.000 1.235 130 A CA -0.625 51.691 52.037 0.464 0.000 0.867 130 A CB 0.445 19.828 19.000 0.637 0.000 1.137 130 A HN 0.714 nan 8.150 nan 0.000 0.527 131 E N 0.847 121.284 120.200 0.394 0.000 2.283 131 E HA 0.629 4.979 4.350 -0.000 0.000 0.271 131 E C -0.872 175.747 176.600 0.031 0.000 1.031 131 E CA -0.157 56.317 56.400 0.124 0.000 0.868 131 E CB 1.350 31.074 29.700 0.039 0.000 1.094 131 E HN 0.648 nan 8.360 nan 0.000 0.401 132 F N -1.228 118.510 119.950 -0.354 0.000 2.711 132 F HA 0.529 5.056 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 -1.251 56.383 58.000 -0.610 0.000 0.941 132 F CB 0.882 39.103 39.000 -1.298 0.000 1.349 132 F HN 0.275 nan 8.300 nan 0.000 0.464 133 Y N 1.607 121.798 120.300 -0.182 0.000 2.409 133 Y HA 0.690 5.240 4.550 -0.000 0.000 0.339 133 Y C -0.288 175.404 175.900 -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 4.695 125.042 120.570 -0.371 0.000 2.328 134 I HA 0.300 4.470 4.170 -0.000 0.000 0.287 134 I C -0.897 175.006 176.117 -0.357 0.000 1.012 134 I CA -0.141 60.986 61.300 -0.289 0.000 1.195 134 I CB 0.456 38.202 38.000 -0.424 0.000 1.350 134 I HN 0.422 nan 8.210 nan 0.000 0.464 135 F N 3.594 123.621 119.950 0.130 0.000 2.613 135 F HA 0.368 4.895 4.527 -0.000 0.000 0.342 135 F C 1.222 177.102 175.800 0.134 0.000 1.066 135 F CA -0.577 57.518 58.000 0.158 0.000 1.002 135 F CB 1.435 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 -0.666 119.959 120.400 0.376 0.000 2.422 136 D HA 0.077 4.717 4.640 -0.000 0.000 0.218 136 D C -0.148 176.232 176.300 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 -0.511 115.288 115.700 0.164 0.000 2.565 137 S HA 0.562 5.032 4.470 -0.000 0.000 0.269 137 S C -1.221 173.406 174.600 0.044 0.000 1.153 137 S CA -0.839 57.413 58.200 0.085 0.000 0.835 137 S CB 2.813 66.047 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 -1.295 174.815 176.094 0.027 0.000 1.184 138 V CA 0.482 62.808 62.300 0.043 0.000 0.930 138 V CB 1.651 33.532 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 -0.137 0.000 0.858 139 S CB 2.081 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 -1.274 118.373 119.950 -0.505 0.000 2.799 140 F HA 0.840 5.367 4.527 0.000 0.000 0.316 140 F C -1.842 173.562 175.800 -0.660 0.000 1.155 140 F CA -0.864 56.523 58.000 -1.022 0.000 0.916 140 F CB 0.518 39.232 39.000 -0.475 0.000 1.294 140 F HN 0.828 nan 8.300 nan 0.000 0.447 141 D N -0.352 119.826 120.400 -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 1.574 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 -0.291 115.439 115.700 0.050 0.000 2.776 142 S HA 0.655 5.125 4.470 -0.000 0.000 0.284 142 S C -1.058 173.566 174.600 0.041 0.000 1.160 142 S CA -0.668 57.555 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 1.792 122.317 120.500 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 -0.390 55.731 56.100 0.035 0.000 1.035 143 R CB 0.573 30.895 30.300 0.037 0.000 1.234 143 R HN 0.575 nan 8.270 nan 0.000 0.493 144 A N 0.951 123.788 122.820 0.029 0.000 1.930 144 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 144 A C 1.222 178.830 177.584 0.041 0.000 1.175 144 A CA 1.762 53.820 52.037 0.035 0.000 0.627 144 A CB -0.467 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 -0.926 117.788 118.700 0.023 0.000 2.205 145 N HA 0.306 5.046 4.740 -0.000 0.000 0.201 145 N C 0.384 175.864 175.510 -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 0.451 4.411 3.960 -0.000 0.000 0.291 146 G HA3 0.451 4.411 3.960 -0.000 0.000 0.291 146 G C -2.112 172.784 174.900 -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 -1.144 114.561 115.700 0.008 0.000 2.547 147 S HA 0.880 5.350 4.470 -0.000 0.000 0.270 147 S C -1.450 173.246 174.600 0.161 0.000 1.150 147 S CA -0.419 57.825 58.200 0.075 0.000 0.850 147 S CB 1.208 64.421 63.200 0.022 0.000 1.118 147 S HN 1.929 nan 8.310 nan 0.000 0.461 148 F N 1.940 121.896 119.950 0.010 0.000 2.773 148 F HA 0.859 5.386 4.527 0.000 0.000 0.314 148 F C -2.025 173.857 175.800 0.136 0.000 1.160 148 F CA -1.117 56.882 58.000 -0.003 0.000 0.920 148 F CB 0.854 39.812 39.000 -0.071 0.000 1.323 148 F HN 0.754 nan 8.300 nan 0.000 0.457 149 Y N -0.067 120.112 120.300 -0.201 0.000 2.592 149 Y HA 0.752 5.302 4.550 0.000 0.000 0.334 149 Y C -1.931 173.984 175.900 0.026 0.000 1.136 149 Y CA -1.118 56.823 58.100 -0.264 0.000 1.042 149 Y CB 1.766 40.098 38.460 -0.213 0.000 1.325 149 Y HN 1.036 nan 8.280 nan 0.000 0.457 150 E N 2.875 123.103 120.200 0.047 0.000 2.406 150 E HA 0.550 4.900 4.350 -0.000 0.000 0.297 150 E C -2.009 174.554 176.600 -0.063 0.000 0.917 150 E CA -0.949 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 0.881 120.651 119.914 -0.239 0.000 2.547 151 V HA 0.765 4.885 4.120 -0.000 0.000 0.299 151 V C -0.421 175.495 176.094 -0.297 0.000 1.040 151 V CA -0.519 61.491 62.300 -0.483 0.000 0.913 151 V CB 1.793 32.907 31.823 -1.183 0.000 0.992 151 V HN 0.673 nan 8.190 nan 0.000 0.449 152 D N 1.873 122.244 120.400 -0.049 0.000 2.756 152 D HA 0.797 5.437 4.640 -0.000 0.000 0.226 152 D C -1.052 175.543 176.300 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 2.789 125.925 122.820 0.528 0.000 2.414 153 A HA 0.400 4.720 4.320 -0.000 0.000 0.286 153 A C 1.210 178.849 177.584 0.091 0.000 1.073 153 A CA -0.543 51.698 52.037 0.341 0.000 0.727 153 A CB 0.394 19.616 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 2.069 178.132 176.117 -0.090 0.000 1.047 154 I CA 2.307 63.602 61.300 -0.009 0.000 1.308 154 I CB -0.227 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 0.433 116.074 115.700 -0.097 0.000 2.618 155 S HA 0.328 4.798 4.470 -0.000 0.000 0.242 155 S C 0.776 175.233 174.600 -0.238 0.000 0.972 155 S CA -0.299 57.819 58.200 -0.136 0.000 1.004 155 S CB -0.621 62.514 63.200 -0.107 0.000 0.778 155 S HN 0.389 nan 8.310 nan 0.000 0.459 156 G N 1.506 109.993 108.800 -0.523 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 0.872 175.095 174.900 -1.128 0.000 1.266 156 G CA -0.695 43.673 45.100 -1.219 0.000 0.844 156 G HN 0.656 nan 8.290 nan 0.000 0.571 157 W N 0.902 121.766 121.300 -0.727 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 0.474 57.647 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 1.319 122.505 121.300 -0.190 0.000 3.256 158 W HA 0.282 4.942 4.660 -0.000 0.000 0.269 158 W C 0.734 177.228 176.519 -0.042 0.000 1.310 158 W CA 0.011 57.280 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 1.024 119.518 118.700 -0.343 0.000 2.273 159 N HA -0.026 4.714 4.740 -0.000 0.000 0.231 159 N C 1.506 176.965 175.510 -0.084 0.000 1.134 159 N CA 1.127 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 -3.190 111.343 114.554 -0.034 0.000 2.833 160 T HA -0.089 4.261 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 1.329 63.421 62.100 -0.012 0.000 1.135 160 T CB -0.308 68.570 68.868 0.017 0.000 0.869 160 T HN 0.164 nan 8.240 nan 0.000 0.466 161 G N 0.895 109.704 108.800 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 0.581 175.487 174.900 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 0.326 123.148 122.820 0.002 0.000 2.546 162 A HA 0.555 4.875 4.320 -0.000 0.000 0.243 162 A C 1.765 179.347 177.584 -0.002 0.000 1.063 162 A CA 0.588 52.626 52.037 0.000 0.000 0.757 162 A CB 0.514 19.509 19.000 -0.008 0.000 0.991 162 A HN 0.685 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 2.018 54.055 52.037 -0.001 0.000 0.616 163 A CB -0.631 18.369 19.000 -0.001 0.000 0.823 163 A HN 1.512 nan 8.150 nan 0.000 0.442 164 T N -4.088 110.464 114.554 -0.004 0.000 2.864 164 T HA 0.633 4.983 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 61.127 62.100 -0.006 0.000 1.009 164 T CB 1.749 70.613 68.868 -0.006 0.000 1.234 164 T HN 0.104 nan 8.240 nan 0.000 0.526 165 E N -0.326 119.869 120.200 -0.009 0.000 2.446 165 E HA 0.616 4.966 4.350 -0.000 0.000 0.251 165 E C 1.656 178.251 176.600 -0.009 0.000 1.087 165 E CA -0.492 55.901 56.400 -0.012 0.000 0.937 165 E CB 0.726 30.416 29.700 -0.016 0.000 1.254 165 E HN 0.806 nan 8.360 nan 0.000 0.479 166 A N 0.815 123.631 122.820 -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 -3.184 117.209 120.400 -0.012 0.000 2.469 167 D HA 0.047 4.686 4.640 -0.000 0.000 0.240 167 D C 0.118 176.411 176.300 -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 0.684 119.384 118.700 -0.001 0.000 2.549 168 N HA 0.202 4.942 4.740 -0.000 0.000 0.281 168 N C -0.218 175.299 175.510 0.012 0.000 1.084 168 N CA -0.313 52.736 53.050 -0.001 0.000 0.862 168 N CB 1.602 40.085 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 0.293 56.431 56.100 0.062 0.000 1.073 169 R CB -0.009 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 0.897 109.732 108.800 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 -0.188 174.782 174.900 0.118 0.000 1.269 170 G CA 0.020 45.135 45.100 0.025 0.000 0.919 170 G HN 0.416 nan 8.290 nan 0.000 0.574 171 Y N -0.683 119.611 120.300 -0.011 0.000 4.177 171 Y HA -0.238 4.312 4.550 -0.000 0.000 0.227 171 Y C 1.987 177.873 175.900 -0.023 0.000 1.154 171 Y CA 1.747 59.843 58.100 -0.007 0.000 1.887 171 Y CB -1.547 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 -0.480 119.932 120.400 0.019 0.000 2.214 172 K HA 0.191 4.511 4.320 -0.000 0.000 0.201 172 K C 0.700 177.316 176.600 0.026 0.000 1.049 172 K CA 0.769 57.059 56.287 0.005 0.000 0.978 172 K CB 0.237 32.705 32.500 -0.054 0.000 0.842 172 K HN 0.097 nan 8.250 nan 0.000 0.474 173 V N 2.993 122.889 119.914 -0.031 0.000 2.617 173 V HA 0.010 4.130 4.120 -0.000 0.000 0.304 173 V C 0.288 176.248 176.094 -0.223 0.000 1.040 173 V CA -0.231 62.031 62.300 -0.064 0.000 1.149 173 V CB -0.165 31.591 31.823 -0.112 0.000 0.914 173 V HN 0.179 nan 8.190 nan 0.000 0.487 174 R N 2.367 122.763 120.500 -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 -0.617 55.365 56.100 -0.196 0.000 1.055 174 R CB 0.755 31.014 30.300 -0.069 0.000 1.045 174 R HN 0.819 nan 8.270 nan 0.000 0.495 175 H N 1.364 120.404 119.070 -0.049 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 55.174 56.048 -0.129 0.000 1.260 175 H CB 1.043 30.742 29.762 -0.104 0.000 1.425 175 H HN -0.009 nan 8.280 nan 0.000 0.471 176 K N 2.877 123.206 120.400 -0.117 0.000 2.438 176 K HA -0.144 4.176 4.320 -0.000 0.000 0.270 176 K C 1.137 177.551 176.600 -0.311 0.000 1.095 176 K CA 1.340 57.501 56.287 -0.210 0.000 1.174 176 K CB -0.234 32.193 32.500 -0.122 0.000 0.830 176 K HN 1.096 nan 8.250 nan 0.000 0.487 177 G N 3.208 111.723 108.800 -0.476 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 0.428 174.942 174.900 -0.642 0.000 1.733 177 G CA -0.048 44.786 45.100 -0.443 0.000 1.144 177 G HN 0.884 nan 8.290 nan 0.000 0.602 178 G N -0.430 108.106 108.800 -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 0.105 174.678 174.900 -0.544 0.000 1.249 178 G CA 0.638 45.504 45.100 -0.388 0.000 0.919 178 G HN 0.639 nan 8.290 nan 0.000 0.486 179 Y N 1.431 121.402 120.300 -0.548 0.000 2.584 179 Y HA 0.314 4.864 4.550 -0.000 0.000 0.254 179 Y C 0.242 175.682 175.900 -0.766 0.000 1.177 179 Y CA -1.214 56.473 58.100 -0.689 0.000 1.216 179 Y CB 0.413 38.471 38.460 -0.670 0.000 1.172 179 Y HN 0.520 nan 8.280 nan 0.000 0.529 180 F N 1.216 121.262 119.950 0.161 0.000 2.597 180 F HA 0.424 4.951 4.527 -0.000 0.000 0.336 180 F C -2.086 173.766 175.800 0.087 0.000 1.432 180 F CA -3.044 55.020 58.000 0.107 0.000 1.120 180 F CB -0.589 38.450 39.000 0.066 0.000 1.253 180 F HN -0.115 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 1.748 33.556 31.700 0.180 0.000 0.876 182 V N -0.525 119.453 119.914 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 -0.548 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 2.088 124.916 122.820 0.013 0.000 2.466 183 A HA 0.466 4.786 4.320 -0.000 0.000 0.238 183 A C -0.593 176.933 177.584 -0.096 0.000 1.074 183 A CA -0.360 51.652 52.037 -0.041 0.000 0.774 183 A CB -0.568 18.401 19.000 -0.053 0.000 1.015 183 A HN 0.959 nan 8.150 nan 0.000 0.498 184 P HA 0.021 nan 4.420 nan 0.000 0.249 184 P C 0.392 177.604 177.300 -0.147 0.000 1.229 184 P CA 0.415 63.332 63.100 -0.304 0.000 0.788 184 P CB -0.010 31.325 31.700 -0.608 0.000 1.072 185 N N 0.412 119.137 118.700 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 54.068 53.050 0.199 0.000 0.863 185 N CB -0.337 38.302 38.487 0.252 0.000 0.983 185 N HN 0.115 nan 8.380 nan 0.000 0.429 186 D N 0.538 120.987 120.400 0.083 0.000 2.393 186 D HA 0.058 4.698 4.640 -0.000 0.000 0.232 186 D C 0.260 176.565 176.300 0.009 0.000 1.192 186 D CA 0.073 54.130 54.000 0.094 0.000 0.882 186 D CB 0.496 41.355 40.800 0.099 0.000 1.038 186 D HN 0.108 nan 8.370 nan 0.000 0.499 187 Q N 2.804 122.566 119.800 -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 0.482 56.092 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 -0.996 119.308 120.300 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 0.009 0.000 1.209 188 Y CB 0.187 38.651 38.460 0.007 0.000 1.161 188 Y HN -0.193 nan 8.280 nan 0.000 0.534 189 V N 0.049 120.021 119.914 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 2.371 64.715 62.300 0.072 0.000 1.015 189 V CB -0.196 31.647 31.823 0.033 0.000 0.638 189 V HN 0.372 nan 8.190 nan 0.000 0.444 190 D N -0.497 119.930 120.400 0.046 0.000 2.178 190 D HA -0.105 4.535 4.640 -0.000 0.000 0.202 190 D C 2.053 178.392 176.300 0.066 0.000 0.974 190 D CA 0.857 54.883 54.000 0.044 0.000 0.841 190 D CB -0.209 40.604 40.800 0.022 0.000 0.953 190 D HN 0.315 nan 8.370 nan 0.000 0.478 191 L N 0.440 121.720 121.223 0.095 0.000 2.027 191 L HA -0.113 4.227 4.340 -0.000 0.000 0.206 191 L C 2.361 179.300 176.870 0.115 0.000 1.074 191 L CA 1.162 56.071 54.840 0.115 0.000 0.745 191 L CB -0.009 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 -0.259 120.320 120.500 0.131 0.000 2.096 192 R HA -0.173 4.167 4.340 -0.000 0.000 0.235 192 R C 1.758 178.116 176.300 0.096 0.000 1.127 192 R CA 1.541 57.714 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 0.543 120.991 120.400 0.079 0.000 2.144 193 D HA -0.114 4.526 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 1.227 55.266 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 0.186 nan 8.370 nan 0.000 0.470 194 K N -0.052 120.386 120.400 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 0.850 57.173 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 2.221 178.540 176.300 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 32.293 32.600 0.038 0.000 1.348 195 M HN 0.110 nan 8.290 nan 0.000 0.407 196 L N 0.117 121.374 121.223 0.057 0.000 2.093 196 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 196 L C 2.269 179.167 176.870 0.045 0.000 1.085 196 L CA 1.956 56.831 54.840 0.060 0.000 0.755 196 L CB -0.940 41.169 42.059 0.083 0.000 0.904 196 L HN 0.209 nan 8.230 nan 0.000 0.435 197 T N 0.009 114.588 114.554 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 -0.297 68.589 68.868 0.030 0.000 0.866 197 T HN 0.354 nan 8.240 nan 0.000 0.444 198 N N 1.128 119.836 118.700 0.014 0.000 2.188 198 N HA 0.058 4.798 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 0.744 53.787 53.050 -0.011 0.000 0.858 198 N CB -0.484 38.003 38.487 -0.001 0.000 0.989 198 N HN 0.345 nan 8.380 nan 0.000 0.426 199 L N 0.518 121.738 121.223 -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 0.876 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 0.088 nan 8.230 nan 0.000 0.433 200 I N 0.104 120.736 120.570 0.104 0.000 2.286 200 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 200 I C 1.937 178.103 176.117 0.082 0.000 1.115 200 I CA 1.066 62.431 61.300 0.109 0.000 1.392 200 I CB -0.371 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 0.150 118.883 118.700 0.055 0.000 2.459 201 N HA -0.059 4.681 4.740 -0.000 0.000 0.181 201 N C 1.235 176.762 175.510 0.028 0.000 1.046 201 N CA 0.744 53.808 53.050 0.024 0.000 0.904 201 N CB -0.003 38.479 38.487 -0.008 0.000 0.964 201 N HN 0.134 nan 8.380 nan 0.000 0.444 202 S N -0.620 115.132 115.700 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 0.147 63.465 63.200 0.196 0.000 0.788 202 S HN 0.512 nan 8.310 nan 0.000 0.456 203 G N 1.202 110.007 108.800 0.009 0.000 2.162 203 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.260 203 G HA3 -0.282 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 -0.334 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 1.134 121.024 119.950 -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 -0.085 0.000 1.087 204 F CA -0.529 57.388 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 5.728 126.313 120.570 0.025 0.000 2.337 205 I HA 0.086 4.256 4.170 -0.000 0.000 0.291 205 I C -0.248 175.865 176.117 -0.006 0.000 1.046 205 I CA -0.259 61.035 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 7.628 128.904 121.223 0.089 0.000 2.387 206 L HA 0.366 4.706 4.340 -0.000 0.000 0.259 206 L C 0.834 177.873 176.870 0.281 0.000 1.050 206 L CA 0.174 55.136 54.840 0.204 0.000 0.922 206 L CB 0.956 43.119 42.059 0.173 0.000 1.280 206 L HN 0.674 nan 8.230 nan 0.000 0.449 207 E N 0.987 121.460 120.200 0.455 0.000 2.357 207 E HA 0.161 4.511 4.350 -0.000 0.000 0.190 207 E C 0.537 177.134 176.600 -0.005 0.000 1.022 207 E CA -0.239 56.268 56.400 0.178 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 0.613 120.871 120.400 -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 0.378 56.408 56.287 -0.428 0.000 0.981 208 K CB -0.391 31.880 32.500 -0.381 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 -0.543 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 -0.750 0.000 0.898 209 G CA 0.163 44.984 45.100 -0.465 0.000 1.934 209 G HN 0.320 nan 8.290 nan 0.000 0.600 210 H N 0.628 119.559 119.070 -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 -0.307 55.637 56.048 -0.172 0.000 1.360 210 H CB 0.446 30.201 29.762 -0.012 0.000 1.421 210 H HN 0.539 nan 8.280 nan 0.000 0.464 211 H N 0.428 119.555 119.070 0.095 0.000 2.670 211 H HA 0.291 4.847 4.556 -0.000 0.000 0.361 211 H C -0.171 175.177 175.328 0.033 0.000 1.169 211 H CA -0.939 55.126 56.048 0.029 0.000 1.198 211 H CB 2.508 32.243 29.762 -0.045 0.000 1.700 211 H HN 0.524 nan 8.280 nan 0.000 0.542 212 E N 2.214 122.503 120.200 0.147 0.000 2.114 212 E HA 0.390 4.740 4.350 -0.000 0.000 0.266 212 E C -1.637 174.962 176.600 -0.002 0.000 0.896 212 E CA -0.596 55.854 56.400 0.084 0.000 0.750 212 E CB 1.522 31.272 29.700 0.082 0.000 1.121 212 E HN 0.253 nan 8.360 nan 0.000 0.413 213 V N 3.436 123.315 119.914 -0.058 0.000 2.823 213 V HA 0.897 5.017 4.120 -0.000 0.000 0.312 213 V C -0.497 175.506 176.094 -0.151 0.000 1.072 213 V CA -0.143 62.046 62.300 -0.185 0.000 0.937 213 V CB 1.975 33.564 31.823 -0.390 0.000 1.013 213 V HN 0.710 nan 8.190 nan 0.000 0.430 214 G N 2.223 110.974 108.800 -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 -1.346 173.662 174.900 0.181 0.000 1.347 214 G CA -0.309 44.782 45.100 -0.016 0.000 0.971 214 G HN 1.008 nan 8.290 nan 0.000 0.488 215 S N 0.676 116.436 115.700 0.100 0.000 2.673 215 S HA 0.601 5.071 4.470 -0.000 0.000 0.256 215 S C 0.810 175.428 174.600 0.031 0.000 1.141 215 S CA 0.972 59.258 58.200 0.143 0.000 1.109 215 S CB -0.017 63.255 63.200 0.121 0.000 1.101 215 S HN 2.557 nan 8.310 nan 0.000 0.471 216 G N 4.219 113.098 108.800 0.131 0.000 2.561 216 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.289 216 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.289 216 G C 0.937 175.920 174.900 0.138 0.000 1.169 216 G CA 0.310 45.527 45.100 0.195 0.000 0.980 216 G HN 1.609 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 0.799 175.396 174.900 -0.504 0.000 1.157 217 G CA 1.320 46.248 45.100 -0.286 0.000 0.779 217 G HN 0.796 nan 8.290 nan 0.000 0.539 218 Q N 0.192 119.664 119.800 -0.547 0.000 2.299 218 Q HA 0.608 4.948 4.340 -0.000 0.000 0.246 218 Q C -0.555 175.026 176.000 -0.697 0.000 0.935 218 Q CA -0.298 54.925 55.803 -0.967 0.000 0.887 218 Q CB 1.269 29.357 28.738 -1.085 0.000 1.223 218 Q HN 0.203 nan 8.270 nan 0.000 0.439 219 A N 2.897 125.147 122.820 -0.949 0.000 2.609 219 A HA 0.647 4.967 4.320 -0.000 0.000 0.291 219 A C -1.716 175.325 177.584 -0.905 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 0.552 4.902 4.350 -0.000 0.000 0.283 220 E C -2.083 174.593 176.600 0.126 0.000 0.938 220 E CA -0.430 55.940 56.400 -0.050 0.000 0.777 220 E CB 1.544 31.227 29.700 -0.027 0.000 1.222 220 E HN 0.568 nan 8.360 nan 0.000 0.423 221 I N 4.807 125.593 120.570 0.360 0.000 2.521 221 I HA 0.207 4.377 4.170 -0.000 0.000 0.277 221 I C -0.230 176.039 176.117 0.253 0.000 1.054 221 I CA -0.991 60.503 61.300 0.322 0.000 1.117 221 I CB 0.920 39.168 38.000 0.415 0.000 1.217 221 I HN 0.389 nan 8.210 nan 0.000 0.469 222 N N 6.683 125.438 118.700 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 0.032 53.023 53.050 -0.098 0.000 0.979 222 N CB 1.344 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 -2.105 118.106 120.300 -0.147 0.000 2.669 223 Y HA 0.416 4.966 4.550 -0.000 0.000 0.335 223 Y C 0.248 175.802 175.900 -0.578 0.000 1.116 223 Y CA -1.484 56.377 58.100 -0.398 0.000 1.081 223 Y CB 0.455 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 1.595 121.029 119.800 -0.609 0.000 2.361 224 Q HA 0.225 4.564 4.340 -0.000 0.000 0.276 224 Q C -0.469 175.439 176.000 -0.153 0.000 1.022 224 Q CA -0.522 55.058 55.803 -0.372 0.000 0.898 224 Q CB 0.395 28.915 28.738 -0.362 0.000 1.246 224 Q HN 0.605 nan 8.270 nan 0.000 0.410 225 F N 1.843 121.771 119.950 -0.036 0.000 2.527 225 F HA 0.372 4.899 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 57.426 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 -1.485 117.451 118.700 0.393 0.000 3.020 226 N HA 0.254 4.994 4.740 -0.000 0.000 0.248 226 N C -1.698 174.176 175.510 0.607 0.000 1.480 226 N CA -0.277 52.984 53.050 0.353 0.000 0.874 226 N CB 2.032 40.655 38.487 0.226 0.000 1.433 226 N HN 0.866 nan 8.380 nan 0.000 0.530 227 S N 0.395 116.392 115.700 0.495 0.000 2.572 227 S HA 0.163 4.633 4.470 -0.000 0.000 0.279 227 S C 1.906 176.669 174.600 0.273 0.000 1.341 227 S CA -0.513 57.869 58.200 0.304 0.000 1.043 227 S CB 0.691 63.979 63.200 0.148 0.000 0.887 227 S HN 0.619 nan 8.310 nan 0.000 0.516 228 L N 1.442 122.808 121.223 0.239 0.000 2.054 228 L HA -0.269 4.071 4.340 -0.000 0.000 0.240 228 L C 2.486 179.428 176.870 0.119 0.000 1.107 228 L CA 2.442 57.354 54.840 0.120 0.000 0.833 228 L CB -0.597 41.487 42.059 0.041 0.000 0.929 228 L HN 0.833 nan 8.230 nan 0.000 0.447 229 L N -0.617 120.633 121.223 0.045 0.000 1.971 229 L HA -0.310 4.030 4.340 -0.000 0.000 0.215 229 L C 2.536 179.455 176.870 0.083 0.000 1.072 229 L CA 2.113 56.969 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 -0.453 118.718 119.070 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 -0.367 29.447 29.762 0.087 0.000 1.382 230 H HN 0.569 nan 8.280 nan 0.000 0.580 231 A N 0.610 123.618 122.820 0.313 0.000 1.930 231 A HA 0.116 4.436 4.320 -0.000 0.000 0.215 231 A C 2.589 180.412 177.584 0.398 0.000 1.176 231 A CA 1.057 53.324 52.037 0.384 0.000 0.632 231 A CB -0.407 18.855 19.000 0.436 0.000 0.819 231 A HN 0.378 nan 8.150 nan 0.000 0.445 232 A N -0.096 122.842 122.820 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 1.102 177.429 176.300 0.046 0.000 0.982 233 D CA 1.247 55.299 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 0.191 120.635 120.400 0.072 0.000 2.178 234 D HA -0.131 4.509 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 0.519 54.563 54.000 0.073 0.000 0.842 234 D CB -0.138 40.692 40.800 0.050 0.000 0.948 234 D HN 0.137 nan 8.370 nan 0.000 0.472 235 M N 0.735 120.478 119.600 0.237 0.000 2.132 235 M HA -0.118 4.362 4.480 -0.000 0.000 0.263 235 M C 1.757 178.134 176.300 0.128 0.000 1.065 235 M CA 1.408 56.849 55.300 0.236 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 -0.107 119.695 119.800 0.003 0.000 2.084 236 Q HA -0.134 4.206 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 1.503 57.296 55.803 -0.017 0.000 0.844 236 Q CB -0.866 27.852 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 0.336 0.000 1.078 237 L CA 1.445 56.438 54.840 0.254 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 1.011 121.424 120.300 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 2.030 60.091 58.100 -0.066 0.000 1.136 238 Y CB -0.070 38.370 38.460 -0.033 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 -0.247 4.073 4.320 -0.000 0.000 0.206 239 K C 1.963 178.457 176.600 -0.177 0.000 1.049 239 K CA 1.742 57.802 56.287 -0.378 0.000 0.933 239 K CB -0.584 31.573 32.500 -0.571 0.000 0.717 239 K HN 0.432 nan 8.250 nan 0.000 0.442 240 Y N 1.610 121.814 120.300 -0.160 0.000 2.145 240 Y HA -0.170 4.380 4.550 -0.000 0.000 0.286 240 Y C 1.818 177.663 175.900 -0.091 0.000 1.145 240 Y CA 1.308 59.336 58.100 -0.119 0.000 1.148 240 Y CB -0.114 38.317 38.460 -0.048 0.000 0.981 240 Y HN -0.065 nan 8.280 nan 0.000 0.507 241 I N -0.623 119.936 120.570 -0.018 0.000 2.315 241 I HA -0.288 3.882 4.170 -0.000 0.000 0.248 241 I C 1.990 178.003 176.117 -0.174 0.000 1.117 241 I CA 0.651 61.980 61.300 0.049 0.000 1.404 241 I CB -0.320 37.746 38.000 0.110 0.000 1.071 241 I HN 0.234 nan 8.210 nan 0.000 0.419 242 I N 1.095 121.448 120.570 -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 1.679 62.679 61.300 -0.501 0.000 1.368 242 I CB -1.163 36.298 38.000 -0.899 0.000 1.058 242 I HN 0.217 nan 8.210 nan 0.000 0.410 243 K N 0.724 120.936 120.400 -0.313 0.000 2.057 243 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 243 K C 1.778 178.194 176.600 -0.307 0.000 1.049 243 K CA 1.853 58.002 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 -0.543 117.765 118.700 -0.654 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 0.944 53.421 53.050 -0.956 0.000 0.901 244 N CB 0.226 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 -0.034 114.249 114.554 -0.452 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 68.635 68.868 0.074 0.000 0.870 245 T HN 0.296 nan 8.240 nan 0.000 0.445 246 A N 1.241 124.026 122.820 -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 1.105 53.144 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 0.755 121.960 121.300 -0.159 0.000 2.338 247 W HA -0.186 4.474 4.660 0.000 0.000 0.304 247 W C 1.947 178.411 176.519 -0.092 0.000 1.212 247 W CA 2.014 59.280 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 0.593 176.594 176.000 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 -0.335 118.352 118.700 -0.021 0.000 2.401 249 N HA 0.100 4.840 4.740 -0.000 0.000 0.264 249 N C 0.085 175.562 175.510 -0.056 0.000 1.238 249 N CA 0.412 53.451 53.050 -0.018 0.000 0.889 249 N CB 1.480 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 1.284 110.000 108.800 -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 0.158 174.967 174.900 -0.151 0.000 1.024 250 G CA 0.671 45.663 45.100 -0.180 0.000 0.784 250 G HN 0.199 nan 8.290 nan 0.000 0.507 251 K N -1.093 119.223 120.400 -0.140 0.000 2.349 251 K HA 0.838 5.158 4.320 -0.000 0.000 0.243 251 K C -0.515 176.062 176.600 -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 34.209 32.500 0.065 0.000 1.337 251 K HN 0.242 nan 8.250 nan 0.000 0.469 252 T N 0.025 114.642 114.554 0.105 0.000 3.011 252 T HA 0.425 4.775 4.350 -0.000 0.000 0.303 252 T C -1.276 173.575 174.700 0.251 0.000 0.997 252 T CA -0.524 61.715 62.100 0.231 0.000 1.007 252 T CB 0.824 69.844 68.868 0.253 0.000 1.017 252 T HN 0.144 nan 8.240 nan 0.000 0.443 253 V N 4.150 124.187 119.914 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 33.701 31.823 -0.061 0.000 1.003 253 V HN 0.977 nan 8.190 nan 0.000 0.459 254 T N 3.046 117.718 114.554 0.197 0.000 2.886 254 T HA 0.535 4.885 4.350 -0.000 0.000 0.292 254 T C -0.362 174.429 174.700 0.150 0.000 1.012 254 T CA -0.246 61.996 62.100 0.237 0.000 0.982 254 T CB 0.753 69.799 68.868 0.298 0.000 1.018 254 T HN 0.380 nan 8.240 nan 0.000 0.451 255 F N 3.730 123.784 119.950 0.174 0.000 2.641 255 F HA 0.357 4.884 4.527 -0.000 0.000 0.302 255 F C 1.281 177.167 175.800 0.143 0.000 1.098 255 F CA -0.694 57.416 58.000 0.183 0.000 1.318 255 F CB 0.309 39.392 39.000 0.137 0.000 1.035 255 F HN 0.524 nan 8.300 nan 0.000 0.551 256 M N -0.007 119.741 119.600 0.246 0.000 2.249 256 M HA 0.199 4.679 4.480 -0.000 0.000 0.340 256 M C -1.982 174.395 176.300 0.128 0.000 1.166 256 M CA -1.252 54.133 55.300 0.141 0.000 1.115 256 M CB 0.323 32.956 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 -0.218 177.099 177.300 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 -1.378 119.022 120.400 0.001 0.000 2.895 258 K HA 0.204 4.524 4.320 -0.000 0.000 0.191 258 K C -2.231 174.334 176.600 -0.059 0.000 1.117 258 K CA -1.675 54.596 56.287 -0.026 0.000 0.988 258 K CB 0.442 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 -0.005 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 0.371 63.407 63.100 -0.107 0.000 0.788 259 P CB 0.717 32.422 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 -0.330 176.592 176.870 0.087 0.000 1.004 260 L CA -1.252 53.547 54.840 -0.068 0.000 0.820 260 L CB 1.768 43.758 42.059 -0.115 0.000 1.247 260 L HN -0.210 nan 8.230 nan 0.000 0.416 261 F N 3.154 123.105 119.950 0.001 0.000 2.377 261 F HA 0.583 5.110 4.527 -0.000 0.000 0.360 261 F C 0.829 176.747 175.800 0.196 0.000 1.147 261 F CA -0.282 57.764 58.000 0.075 0.000 1.170 261 F CB 0.345 39.380 39.000 0.058 0.000 1.339 261 F HN 0.609 nan 8.300 nan 0.000 0.552 262 G N 3.175 111.947 108.800 -0.048 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 -0.823 174.282 174.900 0.341 0.000 1.021 262 G CA -0.171 44.991 45.100 0.102 0.000 0.720 262 G HN 0.635 nan 8.290 nan 0.000 0.494 263 D N -0.190 120.399 120.400 0.316 0.000 2.579 263 D HA 0.276 4.916 4.640 -0.000 0.000 0.257 263 D C -0.457 175.848 176.300 0.009 0.000 1.176 263 D CA -0.611 53.572 54.000 0.304 0.000 0.914 263 D CB 1.167 42.273 40.800 0.509 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 0.130 4.870 4.740 -0.000 0.000 0.252 264 N C 0.221 175.704 175.510 -0.044 0.000 1.241 264 N CA 0.336 53.366 53.050 -0.035 0.000 0.861 264 N CB 0.532 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 1.182 109.876 108.800 -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 0.424 175.063 174.600 0.064 0.000 1.089 266 S CA -0.333 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 -1.054 173.630 174.900 -0.361 0.000 1.227 267 G CA -0.772 44.212 45.100 -0.193 0.000 0.979 267 G HN 0.616 nan 8.290 nan 0.000 0.486 268 M N 1.940 121.308 119.600 -0.386 0.000 2.065 268 M HA 0.310 4.790 4.480 -0.000 0.000 0.308 268 M C -1.049 175.086 176.300 -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 32.751 32.600 0.054 0.000 1.383 268 M HN 0.633 nan 8.290 nan 0.000 0.381 269 H N 2.325 121.424 119.070 0.048 0.000 3.017 269 H HA 0.218 4.774 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 -0.132 29.628 29.762 -0.003 0.000 1.507 269 H HN 0.508 nan 8.280 nan 0.000 0.508 270 C N 5.260 124.579 119.300 0.032 0.000 2.264 270 C HA 0.215 4.675 4.460 -0.000 0.000 0.324 270 C C 0.205 175.138 174.990 -0.095 0.000 1.267 270 C CA -0.805 58.239 59.018 0.043 0.000 1.618 270 C CB -0.599 27.237 27.740 0.161 0.000 2.278 270 C HN 0.827 nan 8.230 nan 0.000 0.499 271 H N 2.571 121.617 119.070 -0.040 0.000 2.527 271 H HA 0.372 4.928 4.556 -0.000 0.000 0.321 271 H C -0.287 174.850 175.328 -0.318 0.000 1.087 271 H CA 0.243 56.219 56.048 -0.119 0.000 1.337 271 H CB 1.237 30.949 29.762 -0.084 0.000 1.440 271 H HN 0.680 nan 8.280 nan 0.000 0.490 272 Q N 1.101 120.719 119.800 -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 54.495 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 -0.069 115.406 115.700 -0.375 0.000 2.586 273 S HA 0.520 4.990 4.470 -0.000 0.000 0.277 273 S C -1.734 172.894 174.600 0.048 0.000 1.131 273 S CA -0.927 57.191 58.200 -0.136 0.000 0.848 273 S CB 0.438 63.704 63.200 0.111 0.000 1.091 273 S HN 0.467 nan 8.310 nan 0.000 0.453 274 L N 1.580 122.868 121.223 0.108 0.000 2.322 274 L HA 0.722 5.062 4.340 -0.000 0.000 0.281 274 L C -1.274 175.771 176.870 0.290 0.000 1.014 274 L CA -0.399 54.553 54.840 0.186 0.000 0.815 274 L CB 1.264 43.390 42.059 0.111 0.000 1.247 274 L HN 0.754 nan 8.230 nan 0.000 0.421 275 W N 2.316 123.600 121.300 -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 -0.781 56.579 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 1.605 122.138 120.400 0.221 0.000 2.513 276 K HA 0.215 4.535 4.320 -0.000 0.000 0.251 276 K C -0.270 176.411 176.600 0.135 0.000 0.939 276 K CA -0.337 56.031 56.287 0.134 0.000 0.793 276 K CB 1.395 33.933 32.500 0.063 0.000 1.241 276 K HN 0.614 nan 8.250 nan 0.000 0.431 277 D N 2.215 122.688 120.400 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 56.139 54.000 0.108 0.000 1.014 277 D CB -0.680 40.164 40.800 0.072 0.000 1.120 277 D HN 1.020 nan 8.370 nan 0.000 0.416 278 G N -0.983 107.956 108.800 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 0.327 123.323 122.820 0.293 0.000 2.469 279 A HA 0.993 5.313 4.320 -0.000 0.000 0.299 279 A C -2.677 174.668 177.584 -0.398 0.000 1.098 279 A CA -1.483 50.565 52.037 0.019 0.000 0.737 279 A CB 2.160 21.136 19.000 -0.041 0.000 1.312 279 A HN 0.101 nan 8.150 nan 0.000 0.414 280 P HA 0.277 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 0.123 62.388 63.100 -1.392 0.000 0.793 280 P CB 0.934 31.929 31.700 -1.175 0.000 1.011 281 L N -0.059 120.881 121.223 -0.472 0.000 3.515 281 L HA 0.230 4.570 4.340 -0.000 0.000 0.322 281 L C 1.627 178.405 176.870 -0.154 0.000 1.225 281 L CA 0.543 55.254 54.840 -0.215 0.000 1.104 281 L CB -0.137 41.848 42.059 -0.124 0.000 1.506 281 L HN 0.196 nan 8.230 nan 0.000 0.624 282 M N -1.202 118.292 119.600 -0.175 0.000 2.428 282 M HA 0.194 4.674 4.480 -0.000 0.000 0.239 282 M C -0.042 176.223 176.300 -0.058 0.000 1.121 282 M CA 0.345 55.578 55.300 -0.112 0.000 1.019 282 M CB -0.164 32.369 32.600 -0.111 0.000 1.485 282 M HN 0.100 nan 8.290 nan 0.000 0.484 283 Y N 0.555 120.759 120.300 -0.160 0.000 2.528 283 Y HA 0.479 5.029 4.550 -0.000 0.000 0.335 283 Y C -1.092 174.747 175.900 -0.102 0.000 1.093 283 Y CA -0.785 57.240 58.100 -0.127 0.000 1.134 283 Y CB 1.259 39.639 38.460 -0.133 0.000 1.253 283 Y HN 0.043 nan 8.280 nan 0.000 0.478 284 D N 2.604 122.117 120.400 -1.479 0.000 2.115 284 D HA 0.030 4.670 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 -0.135 53.262 54.000 -1.005 0.000 0.868 284 D CB 0.542 41.103 40.800 -0.399 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 1.112 177.623 176.600 -0.149 0.000 0.990 285 E CA 1.369 57.637 56.400 -0.221 0.000 0.821 285 E CB -0.380 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 -1.091 113.376 114.554 -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 -0.385 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 -0.027 0.000 2.310 287 Y HA 0.477 5.027 4.550 -0.000 0.000 0.326 287 Y C 0.974 176.893 175.900 0.031 0.000 1.151 287 Y CA -0.740 57.368 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 3.366 125.602 122.820 -0.972 0.000 2.799 288 A HA -0.152 4.168 4.320 -0.000 0.000 0.274 288 A C 1.464 178.883 177.584 -0.275 0.000 1.393 288 A CA 1.652 53.237 52.037 -0.753 0.000 0.909 288 A CB -2.469 15.947 19.000 -0.973 0.000 1.012 288 A HN 2.583 nan 8.150 nan 0.000 0.653 289 G N -2.585 106.076 108.800 -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 1.531 122.581 121.223 -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 54.356 54.840 -0.198 0.000 0.807 290 L CB 1.590 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 0.370 115.938 115.700 -0.219 0.000 2.608 291 S HA 0.082 4.552 4.470 -0.000 0.000 0.261 291 S C 0.471 174.981 174.600 -0.151 0.000 1.314 291 S CA -0.637 57.453 58.200 -0.183 0.000 0.992 291 S CB 0.944 64.063 63.200 -0.135 0.000 0.935 291 S HN 0.589 nan 8.310 nan 0.000 0.564 292 D N 0.546 120.866 120.400 -0.133 0.000 2.348 292 D HA 0.060 4.700 4.640 -0.000 0.000 0.216 292 D C 1.628 177.857 176.300 -0.119 0.000 0.970 292 D CA 0.883 54.787 54.000 -0.161 0.000 0.889 292 D CB -0.504 40.229 40.800 -0.112 0.000 0.912 292 D HN 0.651 nan 8.370 nan 0.000 0.524 293 T N -0.169 114.348 114.554 -0.062 0.000 2.851 293 T HA 0.002 4.352 4.350 -0.000 0.000 0.262 293 T C 2.014 176.719 174.700 0.010 0.000 1.043 293 T CA 1.095 63.197 62.100 0.004 0.000 1.140 293 T CB -0.033 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 -0.024 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 18.363 19.000 -0.145 0.000 0.826 294 A HN 0.308 nan 8.150 nan 0.000 0.442 295 R N -1.159 119.219 120.500 -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 -0.177 0.000 1.142 295 R CA 1.883 57.810 56.100 -0.287 0.000 0.960 295 R CB -0.402 29.716 30.300 -0.303 0.000 0.858 295 R HN 0.643 nan 8.270 nan 0.000 0.439 296 H N -1.437 117.611 119.070 -0.036 0.000 2.436 296 H HA -0.105 4.451 4.556 -0.000 0.000 0.294 296 H C 1.525 176.865 175.328 0.020 0.000 1.048 296 H CA 1.101 57.139 56.048 -0.015 0.000 1.353 296 H CB -0.434 29.323 29.762 -0.010 0.000 1.414 296 H HN 0.350 nan 8.280 nan 0.000 0.536 297 Y N 0.961 121.276 120.300 0.025 0.000 2.200 297 Y HA -0.157 4.393 4.550 -0.000 0.000 0.290 297 Y C 2.374 178.236 175.900 -0.064 0.000 1.137 297 Y CA 1.103 59.197 58.100 -0.011 0.000 1.163 297 Y CB -0.235 38.205 38.460 -0.034 0.000 0.988 297 Y HN 0.004 nan 8.280 nan 0.000 0.518 298 I N -0.172 120.484 120.570 0.144 0.000 2.286 298 I HA -0.270 3.900 4.170 -0.000 0.000 0.248 298 I C 2.615 178.727 176.117 -0.008 0.000 1.115 298 I CA 1.292 62.583 61.300 -0.015 0.000 1.392 298 I CB -0.894 36.919 38.000 -0.312 0.000 1.065 298 I HN 0.375 nan 8.210 nan 0.000 0.418 299 G N 0.617 109.429 108.800 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 0.832 45.955 45.100 0.039 0.000 0.771 299 G HN 0.489 nan 8.290 nan 0.000 0.545 300 G N 0.781 109.563 108.800 -0.030 0.000 2.402 300 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.216 300 G HA3 -0.113 3.847 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 0.677 45.730 45.100 -0.078 0.000 0.777 300 G HN 0.411 nan 8.290 nan 0.000 0.539 301 L N -0.039 121.114 121.223 -0.118 0.000 1.989 301 L HA -0.067 4.273 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 0.909 55.619 54.840 -0.217 0.000 0.749 301 L CB -0.439 41.449 42.059 -0.284 0.000 0.890 301 L HN 0.195 nan 8.230 nan 0.000 0.431 302 L N -1.343 119.843 121.223 -0.061 0.000 2.141 302 L HA -0.214 4.126 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 0.920 55.766 54.840 0.010 0.000 0.763 302 L CB -0.748 41.353 42.059 0.069 0.000 0.908 302 L HN 0.341 nan 8.230 nan 0.000 0.437 303 H N -0.481 118.487 119.070 -0.170 0.000 2.333 303 H HA -0.110 4.446 4.556 -0.000 0.000 0.302 303 H C 2.059 177.193 175.328 -0.325 0.000 1.075 303 H CA 1.628 57.508 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 -0.221 118.579 119.070 -0.449 0.000 2.539 304 H HA 0.316 4.872 4.556 -0.000 0.000 0.267 304 H C 2.114 177.304 175.328 -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 2.208 125.013 122.820 -0.025 0.000 1.915 305 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 305 A C -0.093 177.592 177.584 0.168 0.000 1.198 305 A CA 1.635 53.742 52.037 0.117 0.000 0.647 305 A CB -1.388 17.710 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 1.879 179.261 177.300 0.137 0.000 1.150 306 P CA 2.191 65.359 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 -1.917 113.872 115.700 0.148 0.000 2.456 307 S HA 0.041 4.511 4.470 -0.000 0.000 0.224 307 S C 1.913 176.668 174.600 0.258 0.000 1.035 307 S CA -0.027 58.288 58.200 0.191 0.000 0.940 307 S CB -1.361 61.974 63.200 0.227 0.000 0.799 307 S HN 0.021 nan 8.310 nan 0.000 0.508 308 L N 0.507 121.906 121.223 0.293 0.000 2.079 308 L HA -0.039 4.301 4.340 -0.000 0.000 0.210 308 L C 2.090 179.186 176.870 0.377 0.000 1.081 308 L CA 1.200 56.254 54.840 0.357 0.000 0.752 308 L CB -0.421 41.813 42.059 0.292 0.000 0.896 308 L HN 0.329 nan 8.230 nan 0.000 0.433 309 L N -0.128 121.299 121.223 0.340 0.000 2.265 309 L HA -0.145 4.195 4.340 -0.000 0.000 0.215 309 L C 2.659 179.710 176.870 0.301 0.000 1.117 309 L CA 1.582 56.622 54.840 0.334 0.000 0.782 309 L CB -0.980 41.281 42.059 0.337 0.000 0.914 309 L HN 0.228 nan 8.230 nan 0.000 0.441 310 A N -1.773 121.179 122.820 0.220 0.000 2.070 310 A HA -0.141 4.179 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 1.516 53.627 52.037 0.123 0.000 0.656 310 A CB -0.585 18.394 19.000 -0.035 0.000 0.800 310 A HN 0.417 nan 8.150 nan 0.000 0.453 311 F N -2.543 117.553 119.950 0.243 0.000 2.712 311 F HA 0.102 4.629 4.527 -0.000 0.000 0.297 311 F C 2.440 178.357 175.800 0.196 0.000 1.114 311 F CA 0.890 58.959 58.000 0.116 0.000 1.305 311 F CB 0.200 39.109 39.000 -0.152 0.000 1.086 311 F HN 0.040 nan 8.300 nan 0.000 0.599 312 T N -0.621 114.167 114.554 0.390 0.000 3.035 312 T HA 0.080 4.430 4.350 -0.000 0.000 0.259 312 T C 0.653 175.472 174.700 0.198 0.000 1.078 312 T CA 0.915 63.207 62.100 0.319 0.000 1.132 312 T CB -0.069 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 1.243 120.060 118.700 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 0.075 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 0.379 177.757 177.300 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 32.070 31.700 0.408 0.000 0.936 315 T N -4.795 109.832 114.554 0.122 0.000 2.940 315 T HA 0.352 4.702 4.350 -0.000 0.000 0.288 315 T C 1.199 175.999 174.700 0.165 0.000 1.045 315 T CA -0.721 61.429 62.100 0.084 0.000 1.018 315 T CB 1.395 70.280 68.868 0.029 0.000 1.151 315 T HN -0.285 nan 8.240 nan 0.000 0.529 316 V N 1.548 121.528 119.914 0.111 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 64.400 62.300 0.147 0.000 1.048 316 V CB -1.004 30.848 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 1.256 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 -0.084 115.549 115.700 -0.112 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 -0.344 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 1.063 121.382 120.300 0.032 0.000 2.502 319 Y HA 0.199 4.749 4.550 -0.000 0.000 0.295 319 Y C 1.854 177.783 175.900 0.047 0.000 1.193 319 Y CA 0.119 58.243 58.100 0.040 0.000 1.295 319 Y CB 0.090 38.572 38.460 0.036 0.000 1.059 319 Y HN 0.038 nan 8.280 nan 0.000 0.514 320 K N -0.103 120.329 120.400 0.054 0.000 2.352 320 K HA 0.104 4.424 4.320 -0.000 0.000 0.194 320 K C 1.866 178.499 176.600 0.054 0.000 1.038 320 K CA 0.290 56.620 56.287 0.073 0.000 1.023 320 K CB 0.289 32.816 32.500 0.045 0.000 0.840 320 K HN 0.330 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 4.423 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 0.270 56.362 56.100 -0.013 0.000 1.002 321 R CB 0.158 30.424 30.300 -0.055 0.000 0.903 321 R HN -0.109 nan 8.270 nan 0.000 0.445 322 L N 2.349 123.563 121.223 -0.015 0.000 2.391 322 L HA 0.281 4.621 4.340 -0.000 0.000 0.249 322 L C -0.625 176.322 176.870 0.129 0.000 1.308 322 L CA 0.346 55.209 54.840 0.039 0.000 1.209 322 L CB 0.195 42.237 42.059 -0.028 0.000 1.401 322 L HN 0.027 nan 8.230 nan 0.000 0.416 323 V N 2.132 122.131 119.914 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 3.042 34.967 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 -0.224 31.523 31.700 0.078 0.000 0.890 325 G N 2.413 111.282 108.800 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 -1.407 173.621 174.900 0.214 0.000 1.476 325 G CA -0.946 44.169 45.100 0.024 0.000 0.978 325 G HN 0.163 nan 8.290 nan 0.000 0.656 326 Y N -0.945 119.402 120.300 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 0.799 58.950 58.100 0.085 0.000 0.974 326 Y CB -2.049 36.461 38.460 0.084 0.000 1.291 326 Y HN 0.913 nan 8.280 nan 0.000 0.465 327 E N -0.998 119.307 120.200 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 29.285 29.700 0.127 0.000 1.037 327 E HN 0.609 nan 8.360 nan 0.000 0.301 328 A N 1.573 124.491 122.820 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 0.094 0.000 1.106 328 A CA -1.230 50.883 52.037 0.127 0.000 0.780 328 A CB 0.286 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 0.557 177.895 177.300 0.064 0.000 1.254 329 P CA 0.668 63.807 63.100 0.064 0.000 1.252 329 P CB -0.295 31.423 31.700 0.031 0.000 1.465 330 I N -1.361 119.258 120.570 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 0.132 61.486 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 3.137 121.889 118.700 0.087 0.000 2.419 331 N HA 0.346 5.086 4.740 -0.000 0.000 0.264 331 N C -0.338 175.238 175.510 0.109 0.000 1.031 331 N CA -0.310 52.788 53.050 0.080 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 2.863 124.150 121.223 0.108 0.000 2.697 332 L HA 0.082 4.422 4.340 -0.000 0.000 0.239 332 L C 0.070 177.010 176.870 0.116 0.000 1.430 332 L CA -0.285 54.632 54.840 0.129 0.000 1.193 332 L CB -0.817 41.309 42.059 0.112 0.000 1.516 332 L HN 0.266 nan 8.230 nan 0.000 0.439 333 V N -2.429 117.560 119.914 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 1.531 33.362 31.823 0.013 0.000 1.039 333 V HN 0.296 nan 8.190 nan 0.000 0.430 334 Y N 1.080 121.412 120.300 0.054 0.000 2.488 334 Y HA 0.927 5.477 4.550 -0.000 0.000 0.325 334 Y C 0.131 176.082 175.900 0.084 0.000 1.204 334 Y CA -0.068 58.084 58.100 0.086 0.000 1.229 334 Y CB 1.788 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 0.388 116.212 115.700 0.207 0.000 2.712 335 S HA 0.115 4.585 4.470 -0.000 0.000 0.279 335 S C -0.506 174.249 174.600 0.258 0.000 1.025 335 S CA -0.710 57.577 58.200 0.145 0.000 0.861 335 S CB 1.005 64.211 63.200 0.011 0.000 1.091 335 S HN 0.895 nan 8.310 nan 0.000 0.457 336 Q N 0.440 120.408 119.800 0.281 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 0.551 56.455 55.803 0.168 0.000 0.892 336 Q CB 0.096 28.894 28.738 0.100 0.000 0.983 336 Q HN 0.360 nan 8.270 nan 0.000 0.482 337 R N 0.905 121.481 120.500 0.127 0.000 1.986 337 R HA 0.083 4.423 4.340 -0.000 0.000 0.208 337 R C 0.321 176.671 176.300 0.084 0.000 1.376 337 R CA 0.377 56.532 56.100 0.092 0.000 1.075 337 R CB -0.883 29.464 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 0.457 176.019 175.510 0.088 0.000 1.346 338 N CA 0.140 53.231 53.050 0.069 0.000 0.970 338 N CB 0.288 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 0.514 121.069 120.500 0.092 0.000 2.276 339 R HA -0.030 4.310 4.340 -0.000 0.000 0.203 339 R C 1.084 177.446 176.300 0.104 0.000 1.017 339 R CA 0.741 56.902 56.100 0.101 0.000 1.010 339 R CB 0.119 30.478 30.300 0.098 0.000 0.900 339 R HN 0.505 nan 8.270 nan 0.000 0.469 340 S N -0.220 115.537 115.700 0.095 0.000 2.631 340 S HA 0.229 4.699 4.470 -0.000 0.000 0.217 340 S C 0.683 175.335 174.600 0.087 0.000 0.958 340 S CA -0.362 57.893 58.200 0.091 0.000 0.920 340 S CB 0.457 63.705 63.200 0.080 0.000 0.776 340 S HN 0.202 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 0.106 0.000 1.096 341 A HN 0.419 nan 8.150 nan 0.000 0.495 342 C N 1.172 120.582 119.300 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 0.671 59.847 59.018 0.262 0.000 1.774 342 C CB -1.183 26.795 27.740 0.396 0.000 1.993 342 C HN 0.528 nan 8.230 nan 0.000 0.496 343 V N 0.569 120.665 119.914 0.304 0.000 2.540 343 V HA 0.490 4.610 4.120 -0.000 0.000 0.302 343 V C -0.196 176.040 176.094 0.236 0.000 1.035 343 V CA -0.519 61.955 62.300 0.289 0.000 0.873 343 V CB 1.731 33.722 31.823 0.279 0.000 0.992 343 V HN 0.344 nan 8.190 nan 0.000 0.428 344 R N 3.755 124.364 120.500 0.182 0.000 2.502 344 R HA 0.595 4.935 4.340 -0.000 0.000 0.300 344 R C -1.806 174.591 176.300 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 7.174 127.865 120.570 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 -2.512 58.883 61.300 0.158 0.000 1.257 345 I CB 1.196 39.302 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 0.293 177.622 177.300 0.049 0.000 1.187 346 P CA -0.078 63.083 63.100 0.102 0.000 0.766 346 P CB 0.471 32.237 31.700 0.110 0.000 0.820 347 I N 3.392 123.983 120.570 0.035 0.000 2.680 347 I HA -0.076 4.094 4.170 -0.000 0.000 0.286 347 I C 0.982 177.098 176.117 -0.002 0.000 1.144 347 I CA 1.139 62.446 61.300 0.011 0.000 1.370 347 I CB -0.045 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 1.527 116.077 114.554 -0.007 0.000 3.144 348 T HA 0.339 4.689 4.350 -0.000 0.000 0.290 348 T C 0.992 175.669 174.700 -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 2.844 111.636 108.800 -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 0.286 175.195 174.900 0.015 0.000 1.270 349 G CA 0.371 45.470 45.100 -0.002 0.000 0.988 349 G HN 1.615 nan 8.290 nan 0.000 0.551 350 S N 1.968 117.598 115.700 -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 -0.413 0.000 1.066 350 S CB 2.387 65.514 63.200 -0.122 0.000 1.102 350 S HN 0.702 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 62.943 63.100 -0.298 0.000 1.400 351 P CB 0.591 32.170 31.700 -0.202 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 2.183 178.821 176.600 0.064 0.000 1.050 352 K CA 1.726 57.950 56.287 -0.106 0.000 0.935 352 K CB -0.545 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 1.579 124.390 122.820 -0.014 0.000 2.119 353 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 353 A C 0.959 178.533 177.584 -0.018 0.000 1.153 353 A CA 0.481 52.510 52.037 -0.012 0.000 0.692 353 A CB -0.105 18.869 19.000 -0.044 0.000 0.799 353 A HN 0.007 nan 8.150 nan 0.000 0.458 354 K N 1.679 122.069 120.400 -0.018 0.000 2.412 354 K HA 0.179 4.499 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 0.202 56.499 56.287 0.017 0.000 0.999 354 K CB -0.041 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 3.338 123.838 120.500 -0.001 0.000 2.680 355 R HA 0.453 4.793 4.340 -0.000 0.000 0.269 355 R C -1.318 174.984 176.300 0.003 0.000 1.026 355 R CA -1.130 54.957 56.100 -0.021 0.000 0.889 355 R CB 0.374 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 -1.230 119.947 121.223 -0.075 0.000 2.375 356 L HA 0.658 4.998 4.340 -0.000 0.000 0.268 356 L C -0.420 176.422 176.870 -0.047 0.000 1.058 356 L CA -0.316 54.489 54.840 -0.058 0.000 0.803 356 L CB 1.402 43.370 42.059 -0.152 0.000 1.212 356 L HN 0.869 nan 8.230 nan 0.000 0.451 357 E N 1.890 122.070 120.200 -0.034 0.000 2.283 357 E HA 0.265 4.615 4.350 -0.000 0.000 0.258 357 E C -1.886 174.747 176.600 0.056 0.000 0.893 357 E CA -0.479 55.818 56.400 -0.173 0.000 0.798 357 E CB 1.096 30.491 29.700 -0.508 0.000 1.242 357 E HN 0.739 nan 8.360 nan 0.000 0.414 358 F N 5.447 125.348 119.950 -0.082 0.000 2.405 358 F HA 0.296 4.823 4.527 0.000 0.000 0.358 358 F C 0.982 176.793 175.800 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 1.670 122.141 120.500 -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 0.614 56.668 56.100 -0.076 0.000 1.024 359 R CB 0.033 30.381 30.300 0.080 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 0.653 58.555 58.200 -0.496 0.000 0.991 360 S CB -0.767 62.073 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 -0.551 176.661 177.300 -0.146 0.000 1.227 361 P CA 0.075 63.055 63.100 -0.200 0.000 0.788 361 P CB 0.347 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 -0.247 176.094 176.300 0.068 0.000 1.092 362 D CA -0.713 53.277 54.000 -0.017 0.000 1.071 362 D CB 0.259 41.043 40.800 -0.027 0.000 1.443 362 D HN -0.034 nan 8.370 nan 0.000 0.528 363 S N -1.235 114.541 115.700 0.127 0.000 2.622 363 S HA 0.094 4.564 4.470 -0.000 0.000 0.236 363 S C 1.104 175.772 174.600 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 -0.023 115.738 115.700 0.102 0.000 2.603 364 S HA 0.266 4.736 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 0.159 58.411 58.200 0.086 0.000 0.920 364 S CB 0.255 63.492 63.200 0.062 0.000 0.773 364 S HN 0.444 nan 8.310 nan 0.000 0.529 365 G N 1.112 109.975 108.800 0.105 0.000 3.234 365 G HA2 0.392 4.352 3.960 -0.000 0.000 0.159 365 G HA3 0.392 4.352 3.960 -0.000 0.000 0.159 365 G C -1.092 173.881 174.900 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 -1.514 173.932 175.510 -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 41.085 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 0.803 177.520 177.300 -0.971 0.000 1.149 367 P CA 1.238 63.829 63.100 -0.849 0.000 0.817 367 P CB 0.179 31.294 31.700 -0.975 0.000 0.785 368 Y N 0.202 120.251 120.300 -0.417 0.000 2.145 368 Y HA -0.115 4.435 4.550 -0.000 0.000 0.286 368 Y C 2.788 178.532 175.900 -0.260 0.000 1.145 368 Y CA 0.893 58.807 58.100 -0.310 0.000 1.148 368 Y CB -1.274 37.063 38.460 -0.204 0.000 0.981 368 Y HN -0.208 nan 8.280 nan 0.000 0.507 369 L N -0.855 120.330 121.223 -0.064 0.000 2.109 369 L HA -0.137 4.203 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 0.860 55.623 54.840 -0.128 0.000 0.760 369 L CB -0.858 41.080 42.059 -0.202 0.000 0.910 369 L HN 0.228 nan 8.230 nan 0.000 0.437 370 A N 0.308 123.131 122.820 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 1.362 53.505 52.037 0.176 0.000 0.620 370 A CB -0.874 18.233 19.000 0.177 0.000 0.822 370 A HN 0.327 nan 8.150 nan 0.000 0.443 371 F N 0.285 120.201 119.950 -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 0.831 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 0.417 116.182 115.700 0.109 0.000 2.356 372 S HA -0.192 4.278 4.470 -0.000 0.000 0.223 372 S C 2.244 176.990 174.600 0.243 0.000 1.032 372 S CA 1.071 59.360 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 1.277 124.198 122.820 0.169 0.000 1.933 373 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 373 A C 2.136 179.824 177.584 0.172 0.000 1.175 373 A CA 1.410 53.418 52.037 -0.047 0.000 0.628 373 A CB -0.587 18.304 19.000 -0.182 0.000 0.814 373 A HN 0.472 nan 8.150 nan 0.000 0.444 374 M N -0.915 118.862 119.600 0.295 0.000 2.117 374 M HA -0.080 4.400 4.480 -0.000 0.000 0.262 374 M C 2.238 178.720 176.300 0.303 0.000 1.065 374 M CA 1.325 56.835 55.300 0.351 0.000 1.114 374 M CB -0.342 32.609 32.600 0.585 0.000 1.361 374 M HN 0.457 nan 8.290 nan 0.000 0.408 375 L N 0.083 121.543 121.223 0.396 0.000 2.017 375 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 375 L C 2.458 179.389 176.870 0.101 0.000 1.073 375 L CA 1.305 56.334 54.840 0.314 0.000 0.745 375 L CB -0.208 42.078 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 2.371 178.832 176.300 0.269 0.000 1.062 376 M CA 1.631 57.029 55.300 0.163 0.000 1.099 376 M CB -1.559 31.051 32.600 0.018 0.000 1.394 376 M HN 0.295 nan 8.290 nan 0.000 0.426 377 A N 0.110 123.056 122.820 0.209 0.000 1.897 377 A HA 0.105 4.425 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 1.704 53.744 52.037 0.004 0.000 0.620 377 A CB -1.287 17.682 19.000 -0.051 0.000 0.821 377 A HN 0.480 nan 8.150 nan 0.000 0.443 378 G N -0.247 108.252 108.800 -0.503 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 0.897 45.317 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 4.333 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 0.220 nan 8.230 nan 0.000 0.440 380 D N -0.079 120.355 120.400 0.056 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 1.091 55.152 54.000 0.102 0.000 0.864 380 D CB 0.211 41.138 40.800 0.211 0.000 0.936 380 D HN 0.197 nan 8.370 nan 0.000 0.505 381 G N -0.126 108.657 108.800 -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 1.636 176.511 174.900 -0.043 0.000 1.155 381 G CA 0.132 45.201 45.100 -0.052 0.000 0.811 381 G HN 0.284 nan 8.290 nan 0.000 0.534 382 I N 0.280 120.857 120.570 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 62.297 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 0.790 121.185 120.400 -0.009 0.000 1.985 383 K HA -0.134 4.186 4.320 -0.000 0.000 0.210 383 K C 1.596 178.162 176.600 -0.056 0.000 1.047 383 K CA 1.416 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 1.354 120.008 118.700 -0.076 0.000 2.461 384 N HA -0.032 4.708 4.740 -0.000 0.000 0.188 384 N C -0.742 174.628 175.510 -0.233 0.000 1.134 384 N CA 0.323 53.305 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 1.035 121.211 120.400 -0.374 0.000 4.007 385 K HA -0.162 4.158 4.320 -0.000 0.000 0.279 385 K C -0.596 175.480 176.600 -0.872 0.000 0.919 385 K CA 0.432 56.141 56.287 -0.962 0.000 0.800 385 K CB -1.467 30.673 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 0.028 0.000 1.046 386 I CA -0.218 60.941 61.300 -0.235 0.000 1.324 386 I CB 0.649 38.531 38.000 -0.197 0.000 1.409 386 I HN 0.164 nan 8.210 nan 0.000 0.494 387 E N 8.837 129.062 120.200 0.041 0.000 2.167 387 E HA 0.317 4.667 4.350 -0.000 0.000 0.284 387 E C -1.883 174.748 176.600 0.051 0.000 1.016 387 E CA -1.381 55.098 56.400 0.131 0.000 0.817 387 E CB 1.442 31.209 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 -0.500 176.839 177.300 0.065 0.000 1.388 388 P CA -0.091 63.051 63.100 0.070 0.000 0.859 388 P CB 0.621 32.390 31.700 0.115 0.000 2.107 389 Q N -1.159 118.687 119.800 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 -1.298 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 2.099 124.872 122.820 -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 51.066 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 0.201 nan 4.420 nan 0.000 0.268 391 P C -0.725 176.262 177.300 -0.522 0.000 1.205 391 P CA 0.004 62.533 63.100 -0.952 0.000 0.771 391 P CB 0.787 31.439 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 0.819 176.863 176.094 -0.083 0.000 1.040 392 V CA -0.089 62.112 62.300 -0.165 0.000 0.813 392 V CB 0.548 32.312 31.823 -0.097 0.000 1.065 392 V HN 0.436 nan 8.190 nan 0.000 0.457 393 D N 1.821 122.185 120.400 -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 0.652 54.665 54.000 0.022 0.000 0.868 393 D CB 0.498 41.342 40.800 0.073 0.000 0.943 393 D HN 0.462 nan 8.370 nan 0.000 0.514 394 K N 1.771 122.169 120.400 -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 -0.439 55.851 56.287 0.006 0.000 0.934 394 K CB 0.555 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 3.877 124.298 120.400 0.035 0.000 2.425 395 D HA -0.007 4.633 4.640 -0.000 0.000 0.247 395 D C 0.932 177.266 176.300 0.055 0.000 1.147 395 D CA 0.147 54.179 54.000 0.054 0.000 0.879 395 D CB 0.731 41.580 40.800 0.081 0.000 1.179 395 D HN 0.446 nan 8.370 nan 0.000 0.456 396 L N 1.791 123.034 121.223 0.034 0.000 2.642 396 L HA -0.142 4.198 4.340 -0.000 0.000 0.236 396 L C 1.298 178.162 176.870 -0.011 0.000 1.169 396 L CA 0.758 55.594 54.840 -0.005 0.000 0.851 396 L CB -0.397 41.633 42.059 -0.049 0.000 0.968 396 L HN 0.591 nan 8.230 nan 0.000 0.453 397 Y N 0.730 121.034 120.300 0.007 0.000 2.201 397 Y HA -0.070 4.480 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 58.324 58.100 0.006 0.000 1.127 397 Y CB 0.373 38.835 38.460 0.004 0.000 1.019 397 Y HN 0.174 nan 8.280 nan 0.000 0.514 398 E N 2.002 122.313 120.200 0.185 0.000 1.858 398 E HA 0.267 4.617 4.350 -0.000 0.000 0.267 398 E C -1.222 175.416 176.600 0.065 0.000 1.215 398 E CA 0.243 56.703 56.400 0.100 0.000 0.952 398 E CB 0.451 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 3.217 124.473 121.223 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 -0.888 53.969 54.840 0.029 0.000 1.050 399 L CB 2.018 44.086 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 64.134 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 -0.522 119.675 120.200 -0.004 0.000 2.175 402 E HA -0.050 4.300 4.350 -0.000 0.000 0.195 402 E C 1.733 178.329 176.600 -0.005 0.000 0.934 402 E CA 0.104 56.502 56.400 -0.002 0.000 0.870 402 E CB 0.029 29.729 29.700 0.000 0.000 0.838 402 E HN 0.149 nan 8.360 nan 0.000 0.474 403 E N -0.064 120.132 120.200 -0.007 0.000 2.371 403 E HA -0.033 4.317 4.350 -0.000 0.000 0.194 403 E C 1.290 177.881 176.600 -0.015 0.000 1.012 403 E CA 0.584 56.978 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 0.182 122.990 122.820 -0.019 0.000 2.195 404 A HA 0.322 4.642 4.320 -0.000 0.000 0.210 404 A C 1.982 179.549 177.584 -0.029 0.000 1.165 404 A CA 0.755 52.773 52.037 -0.032 0.000 0.806 404 A CB 0.145 19.116 19.000 -0.050 0.000 0.847 404 A HN 0.272 nan 8.150 nan 0.000 0.482 405 A N 0.099 122.908 122.820 -0.018 0.000 2.095 405 A HA 0.143 4.463 4.320 -0.000 0.000 0.212 405 A C 2.173 179.756 177.584 -0.003 0.000 1.162 405 A CA 1.299 53.330 52.037 -0.011 0.000 0.753 405 A CB -0.485 18.512 19.000 -0.006 0.000 0.840 405 A HN 0.780 nan 8.150 nan 0.000 0.468 406 S N -0.376 115.322 115.700 -0.004 0.000 2.522 406 S HA 0.149 4.619 4.470 -0.000 0.000 0.227 406 S C 0.574 175.175 174.600 0.002 0.000 0.986 406 S CA -0.039 58.161 58.200 0.000 0.000 0.929 406 S CB -0.311 62.888 63.200 -0.002 0.000 0.769 406 S HN 0.229 nan 8.310 nan 0.000 0.529 407 I N 4.088 124.657 120.570 -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 -2.658 58.643 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 32.435 31.700 0.044 0.000 0.881 409 Q N 0.416 120.249 119.800 0.056 0.000 2.418 409 Q HA 0.477 4.817 4.340 -0.000 0.000 0.276 409 Q C 0.108 176.162 176.000 0.090 0.000 1.081 409 Q CA -0.619 55.228 55.803 0.073 0.000 0.864 409 Q CB 0.548 29.324 28.738 0.064 0.000 1.384 409 Q HN 0.453 nan 8.270 nan 0.000 0.467 410 T N -2.035 112.590 114.554 0.117 0.000 2.881 410 T HA 0.532 4.882 4.350 -0.000 0.000 0.278 410 T C -2.212 172.561 174.700 0.123 0.000 0.982 410 T CA -1.555 60.628 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 0.189 nan 8.240 nan 0.000 0.529 411 P HA 0.119 nan 4.420 nan 0.000 0.269 411 P C 1.112 178.437 177.300 0.041 0.000 1.211 411 P CA -0.183 62.940 63.100 0.040 0.000 0.781 411 P CB 0.291 31.986 31.700 -0.009 0.000 0.877 412 T N -3.102 111.442 114.554 -0.016 0.000 3.057 412 T HA 0.138 4.488 4.350 -0.000 0.000 0.254 412 T C 0.548 175.178 174.700 -0.118 0.000 1.094 412 T CA 0.427 62.535 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 -0.671 118.905 119.800 -0.372 0.000 2.495 413 Q HA 0.602 4.942 4.340 -0.000 0.000 0.287 413 Q C 0.298 175.778 176.000 -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 1.134 121.952 121.223 -0.676 0.000 2.083 414 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 414 L C 1.690 178.434 176.870 -0.211 0.000 1.083 414 L CA 2.737 57.349 54.840 -0.380 0.000 0.752 414 L CB -0.708 41.342 42.059 -0.016 0.000 0.899 414 L HN 0.855 nan 8.230 nan 0.000 0.433 415 S N -1.675 113.926 115.700 -0.164 0.000 2.400 415 S HA -0.195 4.275 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 1.222 59.363 58.200 -0.100 0.000 0.993 415 S CB -0.720 62.435 63.200 -0.075 0.000 0.808 415 S HN 0.521 nan 8.310 nan 0.000 0.478 416 D N 1.812 122.127 120.400 -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 1.726 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 -0.306 119.554 119.914 -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 0.987 63.290 62.300 0.005 0.000 1.064 417 V CB -0.583 31.285 31.823 0.075 0.000 0.670 417 V HN 0.039 nan 8.190 nan 0.000 0.461 418 I N 1.263 121.833 120.570 -0.001 0.000 2.394 418 I HA -0.133 4.037 4.170 -0.000 0.000 0.251 418 I C 2.286 178.419 176.117 0.026 0.000 1.136 418 I CA 1.754 63.062 61.300 0.013 0.000 1.425 418 I CB -1.264 36.727 38.000 -0.015 0.000 1.079 418 I HN 0.373 nan 8.210 nan 0.000 0.425 419 D N 0.518 120.928 120.400 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 0.730 54.747 54.000 0.029 0.000 0.831 419 D CB -0.122 40.685 40.800 0.012 0.000 0.974 419 D HN 0.170 nan 8.370 nan 0.000 0.469 420 R N 0.421 120.952 120.500 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 -0.953 29.388 30.300 0.068 0.000 0.866 420 R HN 0.261 nan 8.270 nan 0.000 0.446 421 L N 1.389 122.681 121.223 0.115 0.000 2.095 421 L HA -0.017 4.323 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 1.693 56.621 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 -0.651 119.634 120.200 0.143 0.000 2.273 422 E HA -0.234 4.116 4.350 -0.000 0.000 0.198 422 E C 1.665 178.426 176.600 0.268 0.000 1.002 422 E CA 1.193 57.691 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 -0.035 122.909 122.820 0.206 0.000 2.192 423 A HA 0.048 4.368 4.320 -0.000 0.000 0.208 423 A C 0.731 178.374 177.584 0.099 0.000 1.220 423 A CA 0.142 52.257 52.037 0.130 0.000 0.900 423 A CB 0.589 19.640 19.000 0.084 0.000 0.937 423 A HN 0.165 nan 8.150 nan 0.000 0.487 424 D N 0.611 121.111 120.400 0.167 0.000 2.590 424 D HA 0.151 4.791 4.640 -0.000 0.000 0.280 424 D C 0.207 176.677 176.300 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 40.665 40.800 0.173 0.000 0.987 424 D HN 0.590 nan 8.370 nan 0.000 0.508 425 H N 0.595 119.711 119.070 0.076 0.000 3.007 425 H HA 0.226 4.782 4.556 -0.000 0.000 0.251 425 H C 0.762 175.970 175.328 -0.200 0.000 1.188 425 H CA -0.206 55.762 56.048 -0.133 0.000 1.017 425 H CB 0.005 29.679 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 1.667 178.220 176.600 -0.078 0.000 0.984 426 E CA 1.569 57.906 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 0.669 nan 8.360 nan 0.000 0.458 427 Y N -0.904 119.265 120.300 -0.219 0.000 2.315 427 Y HA -0.139 4.411 4.550 -0.000 0.000 0.288 427 Y C 1.760 177.529 175.900 -0.217 0.000 1.154 427 Y CA 0.212 58.180 58.100 -0.220 0.000 1.229 427 Y CB -0.267 37.967 38.460 -0.376 0.000 0.980 427 Y HN 0.031 nan 8.280 nan 0.000 0.540 428 L N 1.207 121.873 121.223 -0.927 0.000 2.072 428 L HA -0.098 4.242 4.340 -0.000 0.000 0.205 428 L C 2.612 179.309 176.870 -0.288 0.000 1.079 428 L CA 2.303 56.651 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 -3.668 110.772 114.554 -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 -0.223 61.827 62.100 -0.084 0.000 1.085 429 T CB -0.310 68.555 68.868 -0.005 0.000 0.934 429 T HN 0.111 nan 8.240 nan 0.000 0.518 430 E N 1.478 121.556 120.200 -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 29.735 29.700 -0.254 0.000 0.943 430 E HN 0.498 nan 8.360 nan 0.000 0.444 431 G N 2.282 110.851 108.800 -0.385 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 0.865 45.774 45.100 -0.317 0.000 0.677 431 G HN 1.222 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 1.077 46.101 45.100 -0.126 0.000 0.724 432 G HN 1.436 nan 8.290 nan 0.000 0.514 433 V N -1.142 118.656 119.914 -0.194 0.000 2.270 433 V HA 0.161 4.281 4.120 -0.000 0.000 0.245 433 V C 1.358 177.277 176.094 -0.292 0.000 1.043 433 V CA 1.770 63.944 62.300 -0.211 0.000 1.014 433 V CB -0.346 31.385 31.823 -0.153 0.000 0.645 433 V HN 0.336 nan 8.190 nan 0.000 0.447 434 F N 0.359 120.147 119.950 -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 1.545 40.338 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 0.985 175.701 174.700 0.028 0.000 1.001 435 T CA -0.882 61.213 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 1.077 119.801 118.700 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 1.726 54.804 53.050 0.047 0.000 0.853 436 N CB -0.629 37.909 38.487 0.084 0.000 1.008 436 N HN 0.921 nan 8.380 nan 0.000 0.424 437 D N 0.510 120.934 120.400 0.041 0.000 2.104 437 D HA -0.154 4.486 4.640 -0.000 0.000 0.194 437 D C 2.020 178.364 176.300 0.074 0.000 0.994 437 D CA 0.722 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 0.375 121.628 121.223 0.050 0.000 2.012 438 L HA -0.083 4.257 4.340 -0.000 0.000 0.210 438 L C 2.194 179.180 176.870 0.194 0.000 1.073 438 L CA 1.638 56.530 54.840 0.086 0.000 0.748 438 L CB -0.621 41.439 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 2.351 178.545 176.117 0.129 0.000 1.115 439 I CA 1.361 62.743 61.300 0.138 0.000 1.392 439 I CB -0.335 37.585 38.000 -0.134 0.000 1.065 439 I HN 0.361 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 1.729 58.184 56.400 0.091 0.000 0.806 440 E CB -0.101 29.643 29.700 0.074 0.000 0.750 440 E HN 0.454 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 1.719 123.093 121.300 0.123 0.000 2.355 442 W HA -0.112 4.548 4.660 -0.000 0.000 0.309 442 W C 1.859 178.413 176.519 0.058 0.000 1.206 442 W CA 0.989 58.386 57.345 0.087 0.000 1.284 442 W CB -0.448 29.055 29.460 0.071 0.000 1.145 442 W HN 0.231 nan 8.180 nan 0.000 0.502 443 I N 0.686 121.385 120.570 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 0.034 0.000 1.115 443 I CA 1.571 62.916 61.300 0.075 0.000 1.392 443 I CB -0.697 37.350 38.000 0.079 0.000 1.065 443 I HN -0.163 nan 8.210 nan 0.000 0.418 444 S N 0.633 116.381 115.700 0.079 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 1.298 59.531 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 2.788 122.689 119.950 -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 1.435 59.352 58.000 -0.137 0.000 1.232 445 F CB -0.073 38.829 39.000 -0.163 0.000 0.987 445 F HN -0.014 nan 8.300 nan 0.000 0.475 446 K N 0.413 120.802 120.400 -0.017 0.000 2.057 446 K HA -0.150 4.170 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 1.546 57.757 56.287 -0.127 0.000 0.931 446 K CB -0.623 31.718 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 2.317 178.558 176.300 -0.099 0.000 1.131 447 R CA 1.343 57.396 56.100 -0.078 0.000 0.955 447 R CB -0.089 30.181 30.300 -0.050 0.000 0.851 447 R HN 0.349 nan 8.270 nan 0.000 0.432 448 E N -0.076 120.046 120.200 -0.130 0.000 2.112 448 E HA -0.046 4.304 4.350 -0.000 0.000 0.190 448 E C 1.337 177.807 176.600 -0.216 0.000 0.979 448 E CA 0.645 56.951 56.400 -0.156 0.000 0.814 448 E CB 0.147 29.751 29.700 -0.159 0.000 0.762 448 E HN 0.307 nan 8.360 nan 0.000 0.460 449 N N 0.403 118.910 118.700 -0.322 0.000 2.356 449 N HA 0.003 4.743 4.740 -0.000 0.000 0.178 449 N C 0.567 175.950 175.510 -0.210 0.000 1.075 449 N CA 0.556 53.387 53.050 -0.365 0.000 0.889 449 N CB 0.603 38.626 38.487 -0.773 0.000 0.999 449 N HN 0.197 nan 8.380 nan 0.000 0.464 450 E N 0.198 120.307 120.200 -0.150 0.000 2.676 450 E HA 0.062 4.412 4.350 -0.000 0.000 0.222 450 E C 0.490 177.047 176.600 -0.071 0.000 0.968 450 E CA -0.196 56.149 56.400 -0.092 0.000 1.090 450 E CB 0.849 30.510 29.700 -0.064 0.000 1.066 450 E HN 0.088 nan 8.360 nan 0.000 0.496 451 E N 1.110 121.277 120.200 -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 2.417 58.789 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 0.254 nan 8.360 nan 0.000 0.414 452 P HA -0.114 nan 4.420 nan 0.000 0.215 452 P C 1.806 179.087 177.300 -0.033 0.000 1.153 452 P CA 1.768 64.838 63.100 -0.049 0.000 0.853 452 P CB -0.021 31.636 31.700 -0.071 0.000 0.788 453 V N -0.305 119.588 119.914 -0.034 0.000 2.358 453 V HA -0.217 3.903 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 2.110 64.399 62.300 -0.017 0.000 1.035 453 V CB -1.387 30.425 31.823 -0.019 0.000 0.658 453 V HN 0.136 nan 8.190 nan 0.000 0.452 454 N N 0.706 119.408 118.700 0.003 0.000 2.223 454 N HA -0.143 4.597 4.740 -0.000 0.000 0.185 454 N C 1.639 177.161 175.510 0.019 0.000 1.016 454 N CA 1.749 54.806 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 -2.931 117.645 120.570 0.011 0.000 3.059 455 I HA 0.124 4.294 4.170 -0.000 0.000 0.270 455 I C -0.080 176.059 176.117 0.037 0.000 1.238 455 I CA 0.249 61.559 61.300 0.017 0.000 1.478 455 I CB -0.037 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 2.681 123.208 120.500 0.045 0.000 2.221 456 R HA 0.423 4.763 4.340 -0.000 0.000 0.327 456 R C -2.306 174.065 176.300 0.118 0.000 1.033 456 R CA -1.760 54.381 56.100 0.069 0.000 0.887 456 R CB 0.406 30.732 30.300 0.043 0.000 1.057 456 R HN 0.061 nan 8.270 nan 0.000 0.455 457 P HA -0.075 nan 4.420 nan 0.000 0.265 457 P C -0.824 176.666 177.300 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 4.563 123.767 119.070 0.223 0.000 2.582 458 H HA 0.152 4.708 4.556 -0.000 0.000 0.345 458 H C -1.409 174.115 175.328 0.326 0.000 1.104 458 H CA -1.612 54.563 56.048 0.211 0.000 1.390 458 H CB 0.897 30.756 29.762 0.162 0.000 1.461 458 H HN 0.335 nan 8.280 nan 0.000 0.551 459 P HA -0.215 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 1.204 64.495 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 0.620 121.230 120.300 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 0.986 57.400 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 0.567 120.539 119.950 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 -0.171 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 -0.126 122.652 122.820 -0.070 0.000 1.898 463 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 463 A C 1.983 179.346 177.584 -0.368 0.000 1.181 463 A CA 1.426 53.317 52.037 -0.244 0.000 0.620 463 A CB -0.768 17.949 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 1.609 178.067 176.870 -0.688 0.000 1.087 464 L CA 1.631 55.981 54.840 -0.817 0.000 0.767 464 L CB -0.815 40.407 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 1.870 177.716 175.900 -0.090 0.000 1.138 465 Y CA -1.181 56.852 58.100 -0.111 0.000 1.228 465 Y CB -0.939 37.424 38.460 -0.162 0.000 1.252 465 Y HN 0.021 nan 8.280 nan 0.000 0.531 466 Y N 1.856 122.138 120.300 -0.030 0.000 2.207 466 Y HA -0.219 4.331 4.550 -0.000 0.000 0.287 466 Y C 1.068 176.980 175.900 0.019 0.000 1.156 466 Y CA 1.884 59.986 58.100 0.002 0.000 1.182 466 Y CB 0.053 38.560 38.460 0.078 0.000 0.979 466 Y HN 0.031 nan 8.280 nan 0.000 0.521 467 D N 0.158 120.645 120.400 0.146 0.000 2.328 467 D HA 0.024 4.664 4.640 -0.000 0.000 0.226 467 D C 0.957 177.269 176.300 0.020 0.000 1.066 467 D CA 0.654 54.705 54.000 0.085 0.000 0.861 467 D CB -0.739 40.123 40.800 0.103 0.000 0.912 467 D HN 0.264 nan 8.370 nan 0.000 0.521 501 S N 1.217 116.911 115.700 -0.010 0.000 2.580 501 S HA 0.376 4.846 4.470 -0.000 0.000 0.266 501 S C -0.597 173.998 174.600 -0.008 0.000 1.354 501 S CA -0.078 58.116 58.200 -0.010 0.000 1.008 501 S CB 1.892 65.084 63.200 -0.013 0.000 0.898 501 S HN 0.057 nan 8.310 nan 0.000 0.555 502 P HA 0.033 nan 4.420 nan 0.000 0.221 502 P C 1.649 178.948 177.300 -0.002 0.000 1.150 502 P CA 1.542 64.641 63.100 -0.002 0.000 0.800 502 P CB -0.885 30.816 31.700 0.001 0.000 0.787 503 G N 1.395 110.116 108.800 -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 0.969 119.300 118.700 -0.615 0.000 1.870 504 N HA -0.241 4.499 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 2.493 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 0.882 nan 8.380 nan 0.000 1.221 602 E N 0.995 121.206 120.200 0.019 0.000 2.441 602 E HA 0.420 4.770 4.350 -0.000 0.000 0.207 602 E C 0.513 177.108 176.600 -0.008 0.000 0.803 602 E CA -0.028 56.374 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