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_C DATA FIRST_RESID 1 DATA SEQUENCE TPDDVFKLAK DEKVEYVDVR FCDLPGIMQH FTIPASAFDK SVFDDGLAFD DATA SEQUENCE GSSIRGFQSI HESDMLLLPD PETARIDPFR AAKTLNINFF VHDPFTLEPY DATA SEQUENCE SRDPRNIARK AENYLISTGI ADTAYFGAEA EFYIFDSVSF DSRANGSFYE DATA SEQUENCE VDAISGWWNT GAATEADNRG YKVRHKGGYF PVAPNDQYVD LRDKMLTNLI DATA SEQUENCE NSGFILEKGH HEVGSGGQAE INYQFNSLLH AADDMQLYKY IIKNTAWQNG DATA SEQUENCE KTVTFMPKPL FGDNGSGMHC HQSLWKDGAP LMYDETYAGL SDTARHYIGG DATA SEQUENCE LLHHAPSLLA FTNPTVNSYK RLVPGYEAPI NLVYSQRNRS ACVRIPITGS DATA SEQUENCE PKAKRLEFRS PDSSGNPYLA FSAMLMAGLD GIKNKIEPQA PVDKDLYELP DATA SEQUENCE PEEAASIPQT PTQLSDVIDR LEADHEYLTE GGVFTNDLIE TWISFKRENE DATA SEQUENCE EPVNIRPHPY EFALYYDVXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXG DATA SEQUENCE SPGNIXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE TEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.651 174.700 -0.082 0.000 1.109 1 T CA 0.000 62.081 62.100 -0.031 0.000 1.349 1 T CB 0.000 68.848 68.868 -0.034 0.000 0.612 2 P HA -0.098 nan 4.420 nan 0.000 0.214 2 P C 0.973 177.929 177.300 -0.573 0.000 1.169 2 P CA 1.429 64.228 63.100 -0.502 0.000 0.908 2 P CB 0.031 31.272 31.700 -0.765 0.000 0.791 3 D N -0.750 119.490 120.400 -0.267 0.000 2.172 3 D HA -0.180 4.460 4.640 -0.000 0.000 0.196 3 D C 1.482 177.777 176.300 -0.008 0.000 0.999 3 D CA 1.126 55.116 54.000 -0.017 0.000 0.856 3 D CB -0.679 40.131 40.800 0.017 0.000 0.934 3 D HN 0.298 nan 8.370 nan 0.000 0.453 4 D N 0.103 120.467 120.400 -0.060 0.000 2.144 4 D HA -0.085 4.555 4.640 -0.000 0.000 0.200 4 D C 2.275 178.563 176.300 -0.021 0.000 0.978 4 D CA 0.395 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 0.868 120.729 119.914 -0.088 0.000 2.407 5 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 5 V C 2.187 178.302 176.094 0.036 0.000 1.055 5 V CA 1.288 63.565 62.300 -0.039 0.000 1.049 5 V CB -0.694 31.128 31.823 -0.001 0.000 0.662 5 V HN 0.130 nan 8.190 nan 0.000 0.455 6 F N 0.348 120.344 119.950 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 1.789 59.825 58.000 0.059 0.000 1.307 6 F CB -0.172 38.793 39.000 -0.058 0.000 1.019 6 F HN 0.040 nan 8.300 nan 0.000 0.489 7 K N 0.894 121.411 120.400 0.194 0.000 2.155 7 K HA -0.137 4.183 4.320 -0.000 0.000 0.203 7 K C 2.109 178.763 176.600 0.089 0.000 1.052 7 K CA 0.705 57.059 56.287 0.113 0.000 0.948 7 K CB -0.150 32.390 32.500 0.067 0.000 0.728 7 K HN 0.306 nan 8.250 nan 0.000 0.448 8 L N 0.492 121.764 121.223 0.082 0.000 2.027 8 L HA -0.131 4.209 4.340 -0.000 0.000 0.206 8 L C 2.349 179.268 176.870 0.080 0.000 1.074 8 L CA 1.601 56.476 54.840 0.059 0.000 0.745 8 L CB -0.471 41.612 42.059 0.039 0.000 0.898 8 L HN 0.305 nan 8.230 nan 0.000 0.433 9 A N -0.299 122.602 122.820 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 1.831 53.962 52.037 0.158 0.000 0.627 9 A CB -0.363 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 -0.440 120.041 120.400 0.136 0.000 2.001 10 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 10 K C 1.385 178.019 176.600 0.057 0.000 1.048 10 K CA 1.610 57.952 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 1.226 177.541 176.300 0.026 0.000 0.980 11 D CA 0.953 54.973 54.000 0.033 0.000 0.842 11 D CB 0.081 40.897 40.800 0.028 0.000 0.948 11 D HN 0.239 nan 8.370 nan 0.000 0.472 12 E N 0.445 120.664 120.200 0.032 0.000 2.476 12 E HA 0.021 4.371 4.350 -0.000 0.000 0.191 12 E C 0.124 176.734 176.600 0.018 0.000 1.064 12 E CA -0.044 56.369 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 0.064 120.476 120.400 0.021 0.000 3.077 13 K HA -0.150 4.170 4.320 -0.000 0.000 0.264 13 K C -0.206 176.394 176.600 0.000 0.000 1.008 13 K CA 0.173 56.466 56.287 0.010 0.000 0.740 13 K CB -1.990 30.510 32.500 0.000 0.000 1.273 13 K HN -0.041 nan 8.250 nan 0.000 0.477 14 V N 1.545 121.470 119.914 0.019 0.000 2.509 14 V HA -0.119 4.001 4.120 -0.000 0.000 0.297 14 V C 1.893 177.966 176.094 -0.035 0.000 1.014 14 V CA 1.105 63.412 62.300 0.012 0.000 1.127 14 V CB 1.101 32.957 31.823 0.056 0.000 0.925 14 V HN 0.407 nan 8.190 nan 0.000 0.480 15 E N 4.328 124.456 120.200 -0.118 0.000 2.102 15 E HA 0.028 4.378 4.350 -0.000 0.000 0.190 15 E C -0.230 176.088 176.600 -0.470 0.000 0.971 15 E CA 0.469 56.665 56.400 -0.340 0.000 0.821 15 E CB 0.332 29.739 29.700 -0.488 0.000 0.777 15 E HN 0.741 nan 8.360 nan 0.000 0.460 16 Y N -0.944 119.380 120.300 0.039 0.000 2.570 16 Y HA 0.499 5.049 4.550 -0.000 0.000 0.345 16 Y C -0.848 175.039 175.900 -0.021 0.000 1.014 16 Y CA -1.451 56.664 58.100 0.025 0.000 1.063 16 Y CB 2.253 40.728 38.460 0.026 0.000 1.272 16 Y HN -0.329 nan 8.280 nan 0.000 0.477 17 V N 1.441 121.437 119.914 0.135 0.000 2.407 17 V HA 0.193 4.313 4.120 -0.000 0.000 0.291 17 V C -1.230 174.791 176.094 -0.122 0.000 1.018 17 V CA -0.736 61.505 62.300 -0.097 0.000 0.842 17 V CB 1.536 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 3.614 123.933 120.400 -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 -0.012 53.892 54.000 -0.161 0.000 0.850 18 D CB 1.584 42.338 40.800 -0.077 0.000 1.061 18 D HN 0.282 nan 8.370 nan 0.000 0.487 19 V N 5.889 125.483 119.914 -0.532 0.000 2.372 19 V HA 0.298 4.418 4.120 -0.000 0.000 0.261 19 V C 0.648 176.390 176.094 -0.585 0.000 1.055 19 V CA -0.209 61.589 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 5.001 125.365 120.500 -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 2.194 32.381 30.300 -0.189 0.000 1.146 20 R HN 0.693 nan 8.270 nan 0.000 0.468 21 F N -1.766 118.090 119.950 -0.158 0.000 2.654 21 F HA 0.504 5.031 4.527 -0.000 0.000 0.308 21 F C -0.993 174.773 175.800 -0.057 0.000 1.108 21 F CA -1.396 56.542 58.000 -0.104 0.000 0.957 21 F CB 0.771 39.723 39.000 -0.081 0.000 1.309 21 F HN 0.430 nan 8.300 nan 0.000 0.446 22 C N 3.552 122.886 119.300 0.057 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 -0.319 58.716 59.018 0.027 0.000 1.935 22 C CB -0.445 27.304 27.740 0.016 0.000 2.431 22 C HN 0.944 nan 8.230 nan 0.000 0.545 23 D N 4.395 124.796 120.400 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 -0.173 0.000 1.008 23 D CB 0.356 40.983 40.800 -0.287 0.000 1.101 23 D HN 0.443 nan 8.370 nan 0.000 0.516 24 L N 0.269 121.274 121.223 -0.363 0.000 1.956 24 L HA -0.116 4.224 4.340 -0.000 0.000 0.216 24 L C -0.701 176.194 176.870 0.043 0.000 1.073 24 L CA 2.221 57.051 54.840 -0.018 0.000 0.762 24 L CB -1.932 40.071 42.059 -0.093 0.000 0.889 24 L HN 0.438 nan 8.230 nan 0.000 0.433 25 P HA -0.076 nan 4.420 nan 0.000 0.218 25 P C 0.803 178.134 177.300 0.052 0.000 1.149 25 P CA 2.181 65.174 63.100 -0.178 0.000 0.817 25 P CB 0.076 31.557 31.700 -0.364 0.000 0.785 26 G N -1.393 107.424 108.800 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 -0.488 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 2.965 123.510 120.570 -0.043 0.000 2.353 27 I HA 0.384 4.554 4.170 -0.000 0.000 0.293 27 I C 0.606 176.651 176.117 -0.119 0.000 0.992 27 I CA -0.863 60.393 61.300 -0.074 0.000 1.268 27 I CB 1.268 39.223 38.000 -0.075 0.000 1.387 27 I HN -0.038 nan 8.210 nan 0.000 0.478 28 M N 5.708 125.224 119.600 -0.140 0.000 2.238 28 M HA 0.143 4.623 4.480 -0.000 0.000 0.350 28 M C -0.023 176.083 176.300 -0.324 0.000 1.321 28 M CA 0.177 55.340 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 2.758 122.224 119.800 -0.557 0.000 2.248 29 Q HA 0.597 4.937 4.340 -0.000 0.000 0.263 29 Q C -0.311 175.342 176.000 -0.578 0.000 1.007 29 Q CA -0.445 54.980 55.803 -0.630 0.000 0.877 29 Q CB 2.401 30.490 28.738 -1.082 0.000 1.315 29 Q HN 0.803 nan 8.270 nan 0.000 0.454 30 H N -1.242 117.549 119.070 -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 -1.084 54.761 56.048 -0.339 0.000 1.142 30 H CB 0.704 30.281 29.762 -0.309 0.000 1.864 30 H HN 0.545 nan 8.280 nan 0.000 0.529 31 F N -0.862 118.894 119.950 -0.323 0.000 2.654 31 F HA 0.694 5.221 4.527 -0.000 0.000 0.308 31 F C -1.581 174.091 175.800 -0.214 0.000 1.108 31 F CA -0.776 57.042 58.000 -0.303 0.000 0.957 31 F CB 1.702 40.641 39.000 -0.101 0.000 1.309 31 F HN 0.586 nan 8.300 nan 0.000 0.446 32 T N 3.892 118.474 114.554 0.047 0.000 2.885 32 T HA 0.773 5.123 4.350 -0.000 0.000 0.285 32 T C -0.417 174.346 174.700 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 70.394 68.868 -0.145 0.000 1.022 32 T HN 0.816 nan 8.240 nan 0.000 0.466 33 I N -0.081 120.549 120.570 0.100 0.000 2.785 33 I HA 0.707 4.877 4.170 -0.000 0.000 0.302 33 I C -2.852 173.418 176.117 0.255 0.000 1.069 33 I CA -3.308 58.104 61.300 0.187 0.000 1.045 33 I CB 2.459 40.595 38.000 0.227 0.000 1.236 33 I HN 0.302 nan 8.210 nan 0.000 0.429 34 P HA 0.073 nan 4.420 nan 0.000 0.271 34 P C 0.504 177.960 177.300 0.260 0.000 1.218 34 P CA -0.071 63.237 63.100 0.347 0.000 0.780 34 P CB 1.397 33.249 31.700 0.252 0.000 0.901 35 A N 3.425 126.363 122.820 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 2.343 54.507 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 -0.220 115.576 115.700 0.159 0.000 2.442 36 S HA 0.098 4.568 4.470 -0.000 0.000 0.236 36 S C 1.714 176.405 174.600 0.151 0.000 1.007 36 S CA 1.112 59.388 58.200 0.127 0.000 0.965 36 S CB -0.447 62.803 63.200 0.083 0.000 0.773 36 S HN 0.948 nan 8.310 nan 0.000 0.504 37 A N 0.010 122.951 122.820 0.202 0.000 2.275 37 A HA 0.438 4.758 4.320 -0.000 0.000 0.212 37 A C 0.395 178.160 177.584 0.302 0.000 1.201 37 A CA -0.297 51.865 52.037 0.208 0.000 0.843 37 A CB -0.419 18.699 19.000 0.197 0.000 0.873 37 A HN 0.521 nan 8.150 nan 0.000 0.492 38 F N 2.364 122.429 119.950 0.191 0.000 2.303 38 F HA 0.485 5.012 4.527 -0.000 0.000 0.368 38 F C -0.508 175.532 175.800 0.400 0.000 1.105 38 F CA -1.686 56.483 58.000 0.281 0.000 1.153 38 F CB 0.133 39.297 39.000 0.274 0.000 1.362 38 F HN 0.352 nan 8.300 nan 0.000 0.511 39 D N 2.426 122.821 120.400 -0.009 0.000 2.798 39 D HA 0.282 4.922 4.640 -0.000 0.000 0.308 39 D C 0.561 176.999 176.300 0.229 0.000 1.187 39 D CA -0.820 53.160 54.000 -0.032 0.000 1.033 39 D CB 0.723 41.424 40.800 -0.166 0.000 1.445 39 D HN 0.154 nan 8.370 nan 0.000 0.550 40 K N -0.116 120.355 120.400 0.118 0.000 2.242 40 K HA -0.222 4.098 4.320 -0.000 0.000 0.206 40 K C 1.906 178.649 176.600 0.238 0.000 1.045 40 K CA 2.000 58.401 56.287 0.191 0.000 0.930 40 K CB -0.473 32.028 32.500 0.001 0.000 0.726 40 K HN 0.480 nan 8.250 nan 0.000 0.462 41 S N 0.707 116.503 115.700 0.160 0.000 2.370 41 S HA -0.133 4.337 4.470 -0.000 0.000 0.226 41 S C 2.129 176.836 174.600 0.178 0.000 1.033 41 S CA 1.408 59.691 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 1.001 121.046 119.914 0.218 0.000 2.407 42 V HA -0.094 4.026 4.120 -0.000 0.000 0.248 42 V C 2.246 178.391 176.094 0.086 0.000 1.055 42 V CA 1.729 64.138 62.300 0.181 0.000 1.049 42 V CB -1.163 30.791 31.823 0.218 0.000 0.662 42 V HN 0.400 nan 8.190 nan 0.000 0.455 43 F N 0.822 120.802 119.950 0.049 0.000 2.039 43 F HA -0.110 4.417 4.527 -0.000 0.000 0.294 43 F C 2.411 178.219 175.800 0.014 0.000 1.130 43 F CA 1.777 59.784 58.000 0.011 0.000 1.189 43 F CB -0.759 38.219 39.000 -0.037 0.000 0.983 43 F HN 0.178 nan 8.300 nan 0.000 0.471 44 D N -0.444 120.089 120.400 0.223 0.000 2.183 44 D HA -0.084 4.556 4.640 -0.000 0.000 0.205 44 D C 1.509 177.845 176.300 0.061 0.000 0.962 44 D CA 1.223 55.288 54.000 0.109 0.000 0.849 44 D CB -0.299 40.553 40.800 0.086 0.000 0.978 44 D HN 0.281 nan 8.370 nan 0.000 0.488 45 D N -0.069 120.377 120.400 0.076 0.000 2.262 45 D HA 0.195 4.835 4.640 -0.000 0.000 0.212 45 D C 1.454 177.780 176.300 0.044 0.000 0.964 45 D CA 0.975 55.003 54.000 0.048 0.000 0.875 45 D CB 0.557 41.390 40.800 0.055 0.000 0.996 45 D HN 0.228 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 -0.133 3.827 3.960 -0.000 0.000 0.638 46 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.638 46 G C -1.001 173.978 174.900 0.131 0.000 1.344 46 G CA -0.592 44.574 45.100 0.110 0.000 0.855 46 G HN 0.181 nan 8.290 nan 0.000 0.537 47 L N -0.103 121.214 121.223 0.156 0.000 2.386 47 L HA 0.759 5.099 4.340 -0.000 0.000 0.271 47 L C 0.753 177.688 176.870 0.108 0.000 0.993 47 L CA -0.719 54.209 54.840 0.147 0.000 0.819 47 L CB 2.100 44.282 42.059 0.205 0.000 1.294 47 L HN 1.252 nan 8.230 nan 0.000 0.414 48 A N 2.668 125.524 122.820 0.061 0.000 2.366 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 3.396 123.249 119.950 -0.161 0.000 2.361 49 F HA 0.218 4.745 4.527 -0.000 0.000 0.364 49 F C -0.149 175.521 175.800 -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 5.441 125.390 120.400 -0.752 0.000 2.899 50 D HA -0.103 4.537 4.640 -0.000 0.000 0.254 50 D C 0.851 176.743 176.300 -0.680 0.000 1.320 50 D CA 0.371 53.983 54.000 -0.647 0.000 0.929 50 D CB 0.130 40.578 40.800 -0.588 0.000 1.148 50 D HN 0.852 nan 8.370 nan 0.000 0.571 51 G N 2.742 111.304 108.800 -0.397 0.000 2.515 51 G HA2 0.013 3.973 3.960 -0.000 0.000 0.293 51 G HA3 0.013 3.973 3.960 -0.000 0.000 0.293 51 G C 0.238 174.989 174.900 -0.249 0.000 0.686 51 G CA 0.068 44.999 45.100 -0.281 0.000 1.463 51 G HN 0.344 nan 8.290 nan 0.000 0.310 52 S N 0.369 115.920 115.700 -0.249 0.000 2.766 52 S HA 0.802 5.272 4.470 -0.000 0.000 0.307 52 S C 0.343 174.948 174.600 0.008 0.000 1.121 52 S CA -0.114 58.010 58.200 -0.126 0.000 0.980 52 S CB 1.470 64.589 63.200 -0.135 0.000 1.159 52 S HN 1.155 nan 8.310 nan 0.000 0.546 53 S N -0.016 115.707 115.700 0.038 0.000 3.217 53 S HA -0.142 4.328 4.470 -0.000 0.000 0.857 53 S C 0.145 174.778 174.600 0.055 0.000 1.078 53 S CA 0.145 58.387 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 2.423 123.022 120.570 0.048 0.000 2.681 54 I HA 0.236 4.406 4.170 -0.000 0.000 0.247 54 I C 2.071 178.226 176.117 0.062 0.000 1.091 54 I CA 0.829 62.152 61.300 0.039 0.000 1.442 54 I CB -0.267 37.744 38.000 0.018 0.000 1.219 54 I HN 0.718 nan 8.210 nan 0.000 0.451 55 R N 0.404 120.945 120.500 0.069 0.000 2.395 55 R HA 0.098 4.438 4.340 -0.000 0.000 0.202 55 R C 0.466 176.864 176.300 0.163 0.000 1.088 55 R CA 0.826 56.980 56.100 0.090 0.000 1.090 55 R CB -0.518 29.816 30.300 0.057 0.000 0.876 55 R HN 0.614 nan 8.270 nan 0.000 0.477 56 G N -1.672 107.238 108.800 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 1.309 59.502 58.000 0.321 0.000 0.291 57 F CB -0.559 38.619 39.000 0.297 0.000 0.714 57 F HN 0.517 nan 8.300 nan 0.000 0.666 58 Q N 1.025 120.747 119.800 -0.129 0.000 2.364 58 Q HA 0.061 4.401 4.340 -0.000 0.000 0.263 58 Q C 0.891 176.785 176.000 -0.176 0.000 1.276 58 Q CA 0.350 55.876 55.803 -0.462 0.000 0.923 58 Q CB 0.236 28.578 28.738 -0.661 0.000 1.477 58 Q HN 0.555 nan 8.270 nan 0.000 0.484 59 S N 1.794 117.413 115.700 -0.134 0.000 3.701 59 S HA -0.129 4.341 4.470 -0.000 0.000 0.285 59 S C 1.268 175.782 174.600 -0.144 0.000 1.635 59 S CA 1.300 59.420 58.200 -0.133 0.000 1.364 59 S CB 0.162 63.221 63.200 -0.235 0.000 0.569 59 S HN 0.727 nan 8.310 nan 0.000 0.345 60 I N -1.602 118.865 120.570 -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 1.233 120.323 119.070 0.034 0.000 2.537 61 H HA 0.389 4.945 4.556 -0.000 0.000 0.295 61 H C 0.574 176.019 175.328 0.195 0.000 1.054 61 H CA 0.412 56.516 56.048 0.094 0.000 1.156 61 H CB 0.472 30.286 29.762 0.087 0.000 1.468 61 H HN 0.643 nan 8.280 nan 0.000 0.551 62 E N 1.127 121.466 120.200 0.233 0.000 2.767 62 E HA -0.030 4.320 4.350 -0.000 0.000 0.192 62 E C 1.441 177.981 176.600 -0.100 0.000 0.938 62 E CA 0.617 57.085 56.400 0.113 0.000 1.312 62 E CB 0.284 30.085 29.700 0.168 0.000 1.072 62 E HN 0.281 nan 8.360 nan 0.000 0.511 63 S N 0.179 115.832 115.700 -0.078 0.000 2.692 63 S HA -0.358 4.112 4.470 -0.000 0.000 0.347 63 S C 0.684 175.191 174.600 -0.155 0.000 1.359 63 S CA 2.259 60.390 58.200 -0.115 0.000 1.123 63 S CB -1.146 61.995 63.200 -0.098 0.000 1.261 63 S HN 0.517 nan 8.310 nan 0.000 0.445 64 D N 1.751 122.047 120.400 -0.173 0.000 2.384 64 D HA 0.660 5.300 4.640 -0.000 0.000 0.250 64 D C 0.087 176.299 176.300 -0.147 0.000 1.029 64 D CA -0.213 53.689 54.000 -0.164 0.000 0.990 64 D CB 1.558 42.268 40.800 -0.150 0.000 1.175 64 D HN 0.683 nan 8.370 nan 0.000 0.532 65 M N -0.560 118.979 119.600 -0.102 0.000 2.619 65 M HA 0.591 5.071 4.480 -0.000 0.000 0.297 65 M C -1.819 174.484 176.300 0.004 0.000 1.229 65 M CA -1.087 54.181 55.300 -0.054 0.000 0.860 65 M CB 2.279 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 2.514 123.772 121.223 0.059 0.000 2.313 66 L HA 0.606 4.946 4.340 -0.000 0.000 0.283 66 L C -1.738 175.205 176.870 0.122 0.000 1.013 66 L CA -0.598 54.277 54.840 0.058 0.000 0.816 66 L CB 1.708 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 0.412 4.752 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 0.997 43.088 42.059 0.053 0.000 1.211 67 L HN 0.392 nan 8.230 nan 0.000 0.427 68 L N 6.740 128.170 121.223 0.344 0.000 2.264 68 L HA 0.479 4.819 4.340 -0.000 0.000 0.289 68 L C -1.951 174.897 176.870 -0.036 0.000 1.044 68 L CA -1.768 53.165 54.840 0.155 0.000 0.807 68 L CB 1.208 43.294 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 -0.675 176.350 177.300 -0.459 0.000 1.216 69 P CA -0.334 62.066 63.100 -1.167 0.000 0.776 69 P CB 1.443 32.370 31.700 -1.288 0.000 0.881 70 D N 4.221 124.364 120.400 -0.428 0.000 2.473 70 D HA 0.139 4.779 4.640 -0.000 0.000 0.226 70 D C -1.270 174.952 176.300 -0.131 0.000 1.089 70 D CA -2.452 51.492 54.000 -0.093 0.000 0.883 70 D CB 0.947 41.694 40.800 -0.089 0.000 1.029 70 D HN 0.174 nan 8.370 nan 0.000 0.517 71 P HA -0.165 nan 4.420 nan 0.000 0.221 71 P C 1.060 178.313 177.300 -0.078 0.000 1.145 71 P CA 0.607 63.703 63.100 -0.007 0.000 0.795 71 P CB 0.596 32.348 31.700 0.087 0.000 0.775 72 E N 0.434 120.557 120.200 -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 1.579 57.818 56.400 -0.269 0.000 0.828 72 E CB -0.356 29.019 29.700 -0.542 0.000 0.763 72 E HN 0.310 nan 8.360 nan 0.000 0.478 73 T N -1.972 112.437 114.554 -0.241 0.000 3.129 73 T HA 0.355 4.705 4.350 -0.000 0.000 0.251 73 T C 0.671 175.276 174.700 -0.158 0.000 1.117 73 T CA 0.233 62.217 62.100 -0.193 0.000 1.034 73 T CB 0.125 68.906 68.868 -0.146 0.000 0.968 73 T HN 0.151 nan 8.240 nan 0.000 0.526 74 A N 2.564 125.299 122.820 -0.142 0.000 2.484 74 A HA 0.583 4.903 4.320 -0.000 0.000 0.268 74 A C 0.217 177.744 177.584 -0.095 0.000 1.114 74 A CA -0.476 51.495 52.037 -0.110 0.000 0.780 74 A CB 0.093 19.051 19.000 -0.069 0.000 1.061 74 A HN 0.401 nan 8.150 nan 0.000 0.505 75 R N 2.445 122.893 120.500 -0.087 0.000 2.673 75 R HA 0.386 4.726 4.340 -0.000 0.000 0.281 75 R C -1.012 175.260 176.300 -0.048 0.000 0.991 75 R CA -0.934 55.127 56.100 -0.065 0.000 0.896 75 R CB 1.228 31.493 30.300 -0.058 0.000 1.201 75 R HN 0.588 nan 8.270 nan 0.000 0.457 76 I N 2.056 122.605 120.570 -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 61.170 61.300 -0.028 0.000 1.398 76 I CB 0.414 38.398 38.000 -0.025 0.000 1.403 76 I HN 0.390 nan 8.210 nan 0.000 0.530 77 D N 9.635 130.028 120.400 -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 -1.124 52.883 54.000 0.013 0.000 0.881 77 D CB 1.666 42.527 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 0.702 177.667 177.300 -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 0.057 0.000 1.065 79 F CA -0.426 57.594 58.000 0.034 0.000 1.411 79 F CB -0.833 38.157 39.000 -0.017 0.000 1.131 79 F HN -0.312 nan 8.300 nan 0.000 0.582 80 R N 1.482 122.124 120.500 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 0.768 31.172 30.300 0.174 0.000 0.951 80 R HN 0.289 nan 8.270 nan 0.000 0.418 81 A N 4.667 127.563 122.820 0.128 0.000 1.873 81 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 81 A C 0.926 178.570 177.584 0.100 0.000 1.193 81 A CA 1.710 53.809 52.037 0.103 0.000 0.629 81 A CB -0.453 18.607 19.000 0.100 0.000 0.826 81 A HN 0.784 nan 8.150 nan 0.000 0.447 82 A N -0.054 122.850 122.820 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 -0.338 51.786 52.037 0.144 0.000 0.806 82 A CB -0.087 19.095 19.000 0.303 0.000 1.080 82 A HN 0.329 nan 8.150 nan 0.000 0.509 83 K N 2.589 123.018 120.400 0.048 0.000 2.405 83 K HA 0.116 4.436 4.320 -0.000 0.000 0.276 83 K C -0.347 176.285 176.600 0.054 0.000 1.099 83 K CA 1.071 57.379 56.287 0.034 0.000 1.120 83 K CB -0.506 31.997 32.500 0.003 0.000 0.877 83 K HN 0.612 nan 8.250 nan 0.000 0.472 84 T N 4.943 119.542 114.554 0.075 0.000 2.863 84 T HA 0.443 4.793 4.350 -0.000 0.000 0.285 84 T C -1.216 173.501 174.700 0.028 0.000 1.009 84 T CA -0.771 61.381 62.100 0.086 0.000 0.989 84 T CB 1.112 70.056 68.868 0.128 0.000 1.004 84 T HN 0.469 nan 8.240 nan 0.000 0.455 85 L N 3.467 124.687 121.223 -0.006 0.000 2.287 85 L HA 0.512 4.852 4.340 -0.000 0.000 0.287 85 L C -0.525 176.283 176.870 -0.104 0.000 1.022 85 L CA -0.232 54.576 54.840 -0.054 0.000 0.814 85 L CB 0.610 42.628 42.059 -0.068 0.000 1.217 85 L HN 0.589 nan 8.230 nan 0.000 0.420 86 N N 6.118 124.756 118.700 -0.103 0.000 2.456 86 N HA 0.692 5.432 4.740 -0.000 0.000 0.288 86 N C -1.213 174.214 175.510 -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 -0.167 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 -0.290 0.000 1.057 89 F CA -0.858 57.012 58.000 -0.217 0.000 0.957 89 F CB 0.970 39.916 39.000 -0.090 0.000 1.278 89 F HN 0.236 nan 8.300 nan 0.000 0.484 90 F N 1.016 121.084 119.950 0.195 0.000 2.443 90 F HA 0.590 5.117 4.527 -0.000 0.000 0.335 90 F C -0.187 175.746 175.800 0.223 0.000 1.104 90 F CA -1.075 57.005 58.000 0.134 0.000 1.013 90 F CB 1.395 40.476 39.000 0.135 0.000 1.136 90 F HN -0.054 nan 8.300 nan 0.000 0.470 91 V N 3.801 123.874 119.914 0.265 0.000 2.498 91 V HA 0.285 4.405 4.120 -0.000 0.000 0.279 91 V C 0.078 176.233 176.094 0.102 0.000 1.048 91 V CA -0.425 61.978 62.300 0.172 0.000 0.967 91 V CB 0.545 32.409 31.823 0.068 0.000 0.988 91 V HN 0.756 nan 8.190 nan 0.000 0.473 92 H N 2.412 121.511 119.070 0.048 0.000 2.927 92 H HA 0.511 5.067 4.556 -0.000 0.000 0.316 92 H C -1.090 174.217 175.328 -0.034 0.000 1.403 92 H CA -0.723 55.344 56.048 0.032 0.000 1.288 92 H CB 2.591 32.374 29.762 0.035 0.000 1.944 92 H HN 0.732 nan 8.280 nan 0.000 0.629 93 D N 0.084 120.549 120.400 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 -0.028 0.000 1.053 93 D CA -1.989 52.007 54.000 -0.006 0.000 0.914 93 D CB 3.178 43.992 40.800 0.023 0.000 1.431 93 D HN 0.080 nan 8.370 nan 0.000 0.483 94 P HA 0.129 nan 4.420 nan 0.000 0.231 94 P C 0.940 178.093 177.300 -0.244 0.000 1.168 94 P CA 0.560 63.512 63.100 -0.247 0.000 0.779 94 P CB 0.070 31.547 31.700 -0.372 0.000 0.844 95 F N 0.029 119.989 119.950 0.017 0.000 2.098 95 F HA -0.088 4.439 4.527 -0.000 0.000 0.294 95 F C 1.772 177.582 175.800 0.017 0.000 1.107 95 F CA 1.696 59.704 58.000 0.014 0.000 1.234 95 F CB -0.853 38.154 39.000 0.011 0.000 1.002 95 F HN -0.054 nan 8.300 nan 0.000 0.472 96 T N -3.657 111.023 114.554 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 -0.315 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 0.855 122.143 121.223 0.109 0.000 3.839 97 L HA -0.137 4.203 4.340 -0.000 0.000 0.416 97 L C 0.476 177.500 176.870 0.256 0.000 1.195 97 L CA 0.689 55.613 54.840 0.140 0.000 0.946 97 L CB -1.720 40.381 42.059 0.070 0.000 1.891 97 L HN 0.560 nan 8.230 nan 0.000 0.963 98 E N 0.814 121.114 120.200 0.167 0.000 2.316 98 E HA 0.211 4.561 4.350 -0.000 0.000 0.275 98 E C -1.972 174.618 176.600 -0.017 0.000 1.029 98 E CA -1.765 54.694 56.400 0.099 0.000 0.871 98 E CB 0.798 30.538 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 -0.628 176.548 177.300 -0.205 0.000 1.183 99 P CA 0.313 63.083 63.100 -0.550 0.000 0.761 99 P CB -0.087 31.349 31.700 -0.440 0.000 0.785 100 Y N 3.814 123.925 120.300 -0.316 0.000 2.650 100 Y HA -0.022 4.528 4.550 -0.000 0.000 0.331 100 Y C 1.516 177.269 175.900 -0.246 0.000 1.165 100 Y CA -0.368 57.592 58.100 -0.233 0.000 1.473 100 Y CB 0.110 38.419 38.460 -0.251 0.000 1.224 100 Y HN 0.414 nan 8.280 nan 0.000 0.533 101 S N 4.578 120.024 115.700 -0.423 0.000 2.595 101 S HA -0.016 4.454 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 0.650 58.573 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 0.676 120.407 120.500 -1.282 0.000 2.397 102 R HA 0.214 4.554 4.340 -0.000 0.000 0.241 102 R C -0.550 175.222 176.300 -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 1.155 121.100 120.400 -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 -2.426 51.352 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 1.096 178.180 177.300 -0.359 0.000 1.150 104 P CA 1.256 64.239 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 -1.016 119.168 120.500 -0.527 0.000 2.115 105 R HA -0.062 4.278 4.340 -0.000 0.000 0.230 105 R C 1.964 178.236 176.300 -0.046 0.000 1.111 105 R CA 1.352 57.144 56.100 -0.514 0.000 0.976 105 R CB -0.782 29.127 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 1.595 176.995 175.510 -0.184 0.000 1.017 106 N CA 0.553 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 1.397 121.795 120.570 -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 0.903 61.947 61.300 -0.427 0.000 1.374 107 I CB -1.585 35.997 38.000 -0.696 0.000 1.057 107 I HN 0.094 nan 8.210 nan 0.000 0.413 108 A N 0.721 123.441 122.820 -0.167 0.000 1.898 108 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 108 A C 2.569 180.135 177.584 -0.031 0.000 1.181 108 A CA 1.564 53.569 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 -0.060 120.428 120.500 -0.021 0.000 2.075 109 R HA -0.096 4.244 4.340 -0.000 0.000 0.232 109 R C 1.985 178.247 176.300 -0.063 0.000 1.126 109 R CA 1.621 57.698 56.100 -0.038 0.000 0.963 109 R CB -0.204 30.054 30.300 -0.069 0.000 0.858 109 R HN 0.446 nan 8.270 nan 0.000 0.435 110 K N -0.117 120.227 120.400 -0.094 0.000 2.148 110 K HA -0.076 4.244 4.320 -0.000 0.000 0.204 110 K C 2.011 178.610 176.600 -0.003 0.000 1.050 110 K CA 1.162 57.404 56.287 -0.076 0.000 0.942 110 K CB -0.049 32.371 32.500 -0.134 0.000 0.724 110 K HN 0.231 nan 8.250 nan 0.000 0.446 111 A N 1.739 124.553 122.820 -0.011 0.000 1.930 111 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 111 A C 1.884 179.542 177.584 0.124 0.000 1.175 111 A CA 1.309 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 1.766 178.388 176.600 0.037 0.000 0.984 112 E CA 1.238 57.667 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 -0.024 118.696 118.700 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 0.657 53.723 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 2.168 178.933 176.870 -0.176 0.000 1.075 115 L CA 1.898 56.647 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 -0.621 119.885 120.570 -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 -0.300 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 -0.177 115.432 115.700 -0.151 0.000 2.603 117 S HA -0.089 4.381 4.470 -0.000 0.000 0.229 117 S C 1.749 176.226 174.600 -0.206 0.000 0.972 117 S CA 1.101 59.224 58.200 -0.130 0.000 0.935 117 S CB -0.751 62.430 63.200 -0.031 0.000 0.769 117 S HN 0.593 nan 8.310 nan 0.000 0.536 118 T N -4.080 110.288 114.554 -0.311 0.000 3.015 118 T HA 0.495 4.845 4.350 -0.000 0.000 0.250 118 T C 1.785 176.409 174.700 -0.126 0.000 1.057 118 T CA 0.823 62.768 62.100 -0.259 0.000 1.066 118 T CB -0.277 68.376 68.868 -0.358 0.000 0.959 118 T HN 1.098 nan 8.240 nan 0.000 0.488 119 G N 1.562 110.300 108.800 -0.103 0.000 2.267 119 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.257 119 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.257 119 G C 0.918 175.796 174.900 -0.037 0.000 0.998 119 G CA 0.394 45.462 45.100 -0.054 0.000 0.620 119 G HN 0.559 nan 8.290 nan 0.000 0.529 120 I N 0.909 121.451 120.570 -0.046 0.000 2.118 120 I HA 0.168 4.338 4.170 -0.000 0.000 0.241 120 I C 1.676 177.796 176.117 0.005 0.000 1.070 120 I CA 1.939 63.230 61.300 -0.014 0.000 1.327 120 I CB -0.356 37.641 38.000 -0.006 0.000 1.034 120 I HN 0.752 nan 8.210 nan 0.000 0.405 121 A N 0.237 123.059 122.820 0.004 0.000 2.581 121 A HA 0.437 4.757 4.320 -0.000 0.000 0.290 121 A C -1.139 176.455 177.584 0.016 0.000 1.119 121 A CA -0.198 51.856 52.037 0.029 0.000 0.670 121 A CB 0.731 19.769 19.000 0.063 0.000 1.280 121 A HN 0.262 nan 8.150 nan 0.000 0.425 122 D N -1.107 119.313 120.400 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 0.289 54.298 54.000 0.016 0.000 0.825 122 D CB 0.734 41.549 40.800 0.025 0.000 1.037 122 D HN 0.349 nan 8.370 nan 0.000 0.506 123 T N -0.004 114.535 114.554 -0.026 0.000 3.193 123 T HA 0.672 5.022 4.350 -0.000 0.000 0.332 123 T C -1.406 173.176 174.700 -0.197 0.000 1.208 123 T CA -0.837 61.156 62.100 -0.178 0.000 1.080 123 T CB 1.737 70.387 68.868 -0.365 0.000 1.180 123 T HN 0.164 nan 8.240 nan 0.000 0.469 124 A N 2.941 125.655 122.820 -0.177 0.000 2.291 124 A HA 0.752 5.072 4.320 -0.000 0.000 0.311 124 A C -1.230 176.346 177.584 -0.015 0.000 1.224 124 A CA -0.613 51.427 52.037 0.004 0.000 0.821 124 A CB 0.429 19.601 19.000 0.286 0.000 1.172 124 A HN 0.857 nan 8.150 nan 0.000 0.494 125 Y N 1.477 121.802 120.300 0.041 0.000 2.326 125 Y HA 0.519 5.069 4.550 -0.000 0.000 0.337 125 Y C -0.568 175.260 175.900 -0.121 0.000 1.023 125 Y CA -0.235 57.864 58.100 -0.001 0.000 1.143 125 Y CB 1.348 39.593 38.460 -0.359 0.000 1.183 125 Y HN 0.603 nan 8.280 nan 0.000 0.485 126 F N 1.288 121.330 119.950 0.154 0.000 2.482 126 F HA 0.598 5.125 4.527 -0.000 0.000 0.331 126 F C 0.450 176.283 175.800 0.056 0.000 1.115 126 F CA -1.215 56.749 58.000 -0.060 0.000 0.955 126 F CB 2.212 40.951 39.000 -0.435 0.000 1.136 126 F HN 0.540 nan 8.300 nan 0.000 0.452 127 G N 2.346 111.231 108.800 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 -1.034 173.925 174.900 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 2.293 125.141 122.820 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 -0.694 51.395 52.037 0.086 0.000 0.821 128 A CB 0.456 19.603 19.000 0.244 0.000 1.102 128 A HN 0.693 nan 8.150 nan 0.000 0.500 129 E N 1.991 122.243 120.200 0.086 0.000 2.149 129 E HA 0.580 4.930 4.350 -0.000 0.000 0.255 129 E C -0.458 176.291 176.600 0.249 0.000 0.888 129 E CA -0.652 55.793 56.400 0.075 0.000 0.742 129 E CB 1.371 31.149 29.700 0.129 0.000 1.164 129 E HN 0.580 nan 8.360 nan 0.000 0.422 130 A N 4.260 127.217 122.820 0.229 0.000 2.276 130 A HA 0.261 4.581 4.320 -0.000 0.000 0.300 130 A C -0.167 177.774 177.584 0.596 0.000 1.235 130 A CA -0.625 51.691 52.037 0.464 0.000 0.867 130 A CB 0.445 19.827 19.000 0.637 0.000 1.137 130 A HN 0.714 nan 8.150 nan 0.000 0.527 131 E N 0.849 121.286 120.200 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 -0.158 56.317 56.400 0.124 0.000 0.868 131 E CB 1.352 31.075 29.700 0.039 0.000 1.094 131 E HN 0.648 nan 8.360 nan 0.000 0.401 132 F N -1.224 118.513 119.950 -0.355 0.000 2.711 132 F HA 0.530 5.057 4.527 -0.000 0.000 0.313 132 F C -1.658 173.816 175.800 -0.543 0.000 1.141 132 F CA -1.251 56.383 58.000 -0.611 0.000 0.941 132 F CB 0.883 39.104 39.000 -1.299 0.000 1.349 132 F HN 0.276 nan 8.300 nan 0.000 0.464 133 Y N 1.605 121.796 120.300 -0.182 0.000 2.409 133 Y HA 0.690 5.240 4.550 -0.000 0.000 0.339 133 Y C -0.288 175.403 175.900 -0.348 0.000 1.033 133 Y CA -0.902 56.975 58.100 -0.371 0.000 1.094 133 Y CB 2.024 40.217 38.460 -0.444 0.000 1.210 133 Y HN 0.480 nan 8.280 nan 0.000 0.456 134 I N 4.699 125.046 120.570 -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 -0.140 60.987 61.300 -0.289 0.000 1.195 134 I CB 0.453 38.199 38.000 -0.424 0.000 1.350 134 I HN 0.422 nan 8.210 nan 0.000 0.464 135 F N 3.593 123.621 119.950 0.130 0.000 2.613 135 F HA 0.368 4.895 4.527 -0.000 0.000 0.342 135 F C 1.224 177.104 175.800 0.134 0.000 1.066 135 F CA -0.577 57.519 58.000 0.159 0.000 1.002 135 F CB 1.432 40.520 39.000 0.146 0.000 1.319 135 F HN 0.397 nan 8.300 nan 0.000 0.495 136 D N -0.667 119.959 120.400 0.376 0.000 2.422 136 D HA 0.076 4.716 4.640 -0.000 0.000 0.218 136 D C -0.146 176.233 176.300 0.133 0.000 1.047 136 D CA 0.775 54.892 54.000 0.195 0.000 0.885 136 D CB 0.739 41.635 40.800 0.159 0.000 1.035 136 D HN 0.393 nan 8.370 nan 0.000 0.502 137 S N -0.511 115.287 115.700 0.164 0.000 2.565 137 S HA 0.561 5.031 4.470 -0.000 0.000 0.269 137 S C -1.221 173.406 174.600 0.044 0.000 1.153 137 S CA -0.839 57.412 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 0.481 62.807 62.300 0.043 0.000 0.930 138 V CB 1.650 33.532 31.823 0.097 0.000 1.041 138 V HN 1.785 nan 8.190 nan 0.000 0.430 139 S N 6.126 121.845 115.700 0.033 0.000 2.556 139 S HA 1.012 5.482 4.470 -0.000 0.000 0.271 139 S C -1.054 173.388 174.600 -0.264 0.000 1.135 139 S CA -0.592 57.526 58.200 -0.136 0.000 0.858 139 S CB 2.080 65.334 63.200 0.089 0.000 1.114 139 S HN 1.982 nan 8.310 nan 0.000 0.468 140 F N -1.274 118.373 119.950 -0.506 0.000 2.799 140 F HA 0.840 5.367 4.527 -0.000 0.000 0.316 140 F C -1.843 173.561 175.800 -0.660 0.000 1.155 140 F CA -0.864 56.522 58.000 -1.022 0.000 0.916 140 F CB 0.518 39.233 39.000 -0.475 0.000 1.294 140 F HN 0.828 nan 8.300 nan 0.000 0.447 141 D N -0.354 119.824 120.400 -0.370 0.000 2.671 141 D HA 0.579 5.218 4.640 -0.000 0.000 0.273 141 D C -1.808 174.505 176.300 0.022 0.000 1.264 141 D CA -0.598 53.383 54.000 -0.032 0.000 0.788 141 D CB 1.572 42.406 40.800 0.055 0.000 1.324 141 D HN 0.754 nan 8.370 nan 0.000 0.424 142 S N -0.289 115.441 115.700 0.050 0.000 2.776 142 S HA 0.655 5.125 4.470 -0.000 0.000 0.284 142 S C -1.057 173.568 174.600 0.041 0.000 1.160 142 S CA -0.668 57.555 58.200 0.038 0.000 1.051 142 S CB 0.356 63.569 63.200 0.022 0.000 1.037 142 S HN 0.498 nan 8.310 nan 0.000 0.485 143 R N 1.792 122.318 120.500 0.043 0.000 2.960 143 R HA 0.741 5.081 4.340 -0.000 0.000 0.249 143 R C 1.286 177.605 176.300 0.031 0.000 1.192 143 R CA -0.391 55.730 56.100 0.035 0.000 1.035 143 R CB 0.572 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 0.951 123.789 122.820 0.029 0.000 1.930 144 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 144 A C 1.221 178.829 177.584 0.041 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 -0.929 117.784 118.700 0.023 0.000 2.205 145 N HA 0.307 5.047 4.740 -0.000 0.000 0.201 145 N C 0.384 175.864 175.510 -0.050 0.000 1.128 145 N CA 0.942 53.996 53.050 0.008 0.000 0.867 145 N CB 0.592 39.084 38.487 0.008 0.000 0.996 145 N HN 0.427 nan 8.380 nan 0.000 0.503 146 G N -1.115 107.660 108.800 -0.041 0.000 2.466 146 G HA2 0.452 4.412 3.960 -0.000 0.000 0.291 146 G HA3 0.452 4.412 3.960 -0.000 0.000 0.291 146 G C -2.112 172.785 174.900 -0.005 0.000 1.460 146 G CA -0.419 44.633 45.100 -0.079 0.000 0.791 146 G HN 0.163 nan 8.290 nan 0.000 0.505 147 S N -1.144 114.561 115.700 0.008 0.000 2.547 147 S HA 0.879 5.349 4.470 -0.000 0.000 0.270 147 S C -1.451 173.246 174.600 0.161 0.000 1.150 147 S CA -0.420 57.825 58.200 0.075 0.000 0.850 147 S CB 1.205 64.419 63.200 0.022 0.000 1.118 147 S HN 1.929 nan 8.310 nan 0.000 0.461 148 F N 1.946 121.902 119.950 0.010 0.000 2.773 148 F HA 0.860 5.387 4.527 -0.000 0.000 0.314 148 F C -2.023 173.859 175.800 0.137 0.000 1.160 148 F CA -1.117 56.882 58.000 -0.003 0.000 0.920 148 F CB 0.855 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 -0.068 120.111 120.300 -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 0.025 0.000 1.136 149 Y CA -1.119 56.823 58.100 -0.264 0.000 1.042 149 Y CB 1.767 40.099 38.460 -0.213 0.000 1.325 149 Y HN 1.036 nan 8.280 nan 0.000 0.457 150 E N 2.871 123.100 120.200 0.047 0.000 2.406 150 E HA 0.549 4.899 4.350 -0.000 0.000 0.297 150 E C -2.008 174.554 176.600 -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 -0.420 175.496 176.094 -0.297 0.000 1.040 151 V CA -0.518 61.492 62.300 -0.483 0.000 0.913 151 V CB 1.793 32.906 31.823 -1.183 0.000 0.992 151 V HN 0.674 nan 8.190 nan 0.000 0.449 152 D N 1.871 122.242 120.400 -0.049 0.000 2.756 152 D HA 0.797 5.437 4.640 -0.000 0.000 0.226 152 D C -1.053 175.543 176.300 0.493 0.000 1.186 152 D CA -0.127 54.055 54.000 0.302 0.000 0.845 152 D CB 2.476 43.395 40.800 0.198 0.000 1.610 152 D HN 1.139 nan 8.370 nan 0.000 0.465 153 A N 2.791 125.928 122.820 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 19.617 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 2.113 154 I HA -0.345 3.825 4.170 -0.000 0.000 0.242 154 I C 2.070 178.133 176.117 -0.090 0.000 1.057 154 I CA 2.307 63.602 61.300 -0.009 0.000 1.314 154 I CB -0.227 37.767 38.000 -0.011 0.000 1.022 154 I HN 0.685 nan 8.210 nan 0.000 0.408 155 S N 0.434 116.075 115.700 -0.097 0.000 2.618 155 S HA 0.327 4.797 4.470 -0.000 0.000 0.242 155 S C 0.776 175.234 174.600 -0.238 0.000 0.972 155 S CA -0.299 57.820 58.200 -0.136 0.000 1.004 155 S CB -0.624 62.512 63.200 -0.107 0.000 0.778 155 S HN 0.389 nan 8.310 nan 0.000 0.459 156 G N 1.506 109.992 108.800 -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 0.871 175.095 174.900 -1.128 0.000 1.266 156 G CA -0.695 43.674 45.100 -1.219 0.000 0.844 156 G HN 0.656 nan 8.290 nan 0.000 0.571 157 W N 0.903 121.767 121.300 -0.727 0.000 2.538 157 W HA -0.056 4.604 4.660 -0.000 0.000 0.254 157 W C 1.095 177.522 176.519 -0.153 0.000 1.249 157 W CA 0.473 57.646 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 0.811 nan 8.180 nan 0.000 0.618 158 W N 1.322 122.508 121.300 -0.190 0.000 3.256 158 W HA 0.282 4.942 4.660 -0.000 0.000 0.269 158 W C 0.733 177.227 176.519 -0.042 0.000 1.310 158 W CA 0.015 57.284 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 1.505 176.964 175.510 -0.084 0.000 1.134 159 N CA 1.126 54.072 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 -3.193 111.341 114.554 -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 63.422 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 0.897 109.706 108.800 0.015 0.000 2.985 161 G HA2 0.486 4.446 3.960 -0.000 0.000 0.209 161 G HA3 0.486 4.446 3.960 -0.000 0.000 0.209 161 G C 0.582 175.488 174.900 0.010 0.000 1.165 161 G CA -0.004 45.106 45.100 0.017 0.000 0.776 161 G HN 0.856 nan 8.290 nan 0.000 0.541 162 A N 0.326 123.148 122.820 0.002 0.000 2.546 162 A HA 0.554 4.874 4.320 -0.000 0.000 0.243 162 A C 1.765 179.348 177.584 -0.002 0.000 1.063 162 A CA 0.589 52.626 52.037 0.000 0.000 0.757 162 A CB 0.514 19.509 19.000 -0.008 0.000 0.991 162 A HN 0.686 nan 8.150 nan 0.000 0.503 163 A N 2.589 125.409 122.820 -0.000 0.000 1.873 163 A HA 0.263 4.583 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 54.054 52.037 -0.001 0.000 0.616 163 A CB -0.630 18.369 19.000 -0.001 0.000 0.823 163 A HN 1.513 nan 8.150 nan 0.000 0.442 164 T N -4.088 110.464 114.554 -0.004 0.000 2.864 164 T HA 0.632 4.982 4.350 -0.000 0.000 0.289 164 T C -0.629 174.066 174.700 -0.008 0.000 1.082 164 T CA -0.970 61.127 62.100 -0.006 0.000 1.009 164 T CB 1.748 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 -0.324 119.870 120.200 -0.009 0.000 2.446 165 E HA 0.616 4.966 4.350 -0.000 0.000 0.251 165 E C 1.657 178.252 176.600 -0.009 0.000 1.087 165 E CA -0.491 55.902 56.400 -0.012 0.000 0.937 165 E CB 0.724 30.414 29.700 -0.016 0.000 1.254 165 E HN 0.806 nan 8.360 nan 0.000 0.479 166 A N 0.816 123.631 122.820 -0.008 0.000 1.997 166 A HA -0.239 4.081 4.320 -0.000 0.000 0.221 166 A C 1.214 178.793 177.584 -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 -3.185 117.208 120.400 -0.012 0.000 2.469 167 D HA 0.046 4.686 4.640 -0.000 0.000 0.240 167 D C 0.119 176.411 176.300 -0.012 0.000 1.087 167 D CA 0.053 54.045 54.000 -0.013 0.000 0.876 167 D CB -0.212 40.578 40.800 -0.016 0.000 1.160 167 D HN 0.304 nan 8.370 nan 0.000 0.497 168 N N 0.684 119.383 118.700 -0.001 0.000 2.549 168 N HA 0.202 4.942 4.740 -0.000 0.000 0.281 168 N C -0.219 175.298 175.510 0.012 0.000 1.084 168 N CA -0.313 52.737 53.050 -0.001 0.000 0.862 168 N CB 1.601 40.084 38.487 -0.006 0.000 1.333 168 N HN -0.111 nan 8.380 nan 0.000 0.523 169 R N 2.023 122.538 120.500 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 56.430 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 0.898 109.733 108.800 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 -0.188 174.783 174.900 0.118 0.000 1.269 170 G CA 0.020 45.136 45.100 0.025 0.000 0.919 170 G HN 0.416 nan 8.290 nan 0.000 0.574 171 Y N -0.684 119.609 120.300 -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 1.746 59.842 58.100 -0.007 0.000 1.887 171 Y CB -1.547 36.910 38.460 -0.005 0.000 1.594 171 Y HN 0.603 nan 8.280 nan 0.000 0.668 172 K N -0.478 119.934 120.400 0.019 0.000 2.214 172 K HA 0.190 4.510 4.320 -0.000 0.000 0.201 172 K C 0.701 177.317 176.600 0.026 0.000 1.049 172 K CA 0.769 57.059 56.287 0.005 0.000 0.978 172 K CB 0.235 32.703 32.500 -0.054 0.000 0.842 172 K HN 0.098 nan 8.250 nan 0.000 0.474 173 V N 2.996 122.892 119.914 -0.031 0.000 2.617 173 V HA 0.009 4.129 4.120 -0.000 0.000 0.304 173 V C 0.288 176.248 176.094 -0.224 0.000 1.040 173 V CA -0.227 62.034 62.300 -0.064 0.000 1.149 173 V CB -0.169 31.587 31.823 -0.112 0.000 0.914 173 V HN 0.179 nan 8.190 nan 0.000 0.487 174 R N 2.371 122.768 120.500 -0.173 0.000 2.459 174 R HA 0.457 4.797 4.340 -0.000 0.000 0.281 174 R C -0.670 175.444 176.300 -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 -0.050 0.000 2.488 175 H HA 0.125 4.681 4.556 -0.000 0.000 0.322 175 H C -0.287 174.880 175.328 -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 -0.105 0.000 1.425 175 H HN -0.009 nan 8.280 nan 0.000 0.471 176 K N 2.878 123.207 120.400 -0.117 0.000 2.438 176 K HA -0.144 4.176 4.320 -0.000 0.000 0.270 176 K C 1.136 177.550 176.600 -0.311 0.000 1.095 176 K CA 1.340 57.501 56.287 -0.210 0.000 1.174 176 K CB -0.234 32.192 32.500 -0.122 0.000 0.830 176 K HN 1.096 nan 8.250 nan 0.000 0.487 177 G N 3.208 111.723 108.800 -0.475 0.000 3.692 177 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.265 177 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.265 177 G C 0.427 174.942 174.900 -0.642 0.000 1.733 177 G CA -0.049 44.785 45.100 -0.442 0.000 1.144 177 G HN 0.884 nan 8.290 nan 0.000 0.602 178 G N -0.430 108.106 108.800 -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 1.435 121.406 120.300 -0.548 0.000 2.584 179 Y HA 0.314 4.863 4.550 -0.000 0.000 0.254 179 Y C 0.243 175.684 175.900 -0.766 0.000 1.177 179 Y CA -1.214 56.472 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 0.521 nan 8.280 nan 0.000 0.529 180 F N 1.214 121.261 119.950 0.161 0.000 2.597 180 F HA 0.424 4.951 4.527 -0.000 0.000 0.336 180 F C -2.085 173.768 175.800 0.087 0.000 1.432 180 F CA -3.045 55.020 58.000 0.107 0.000 1.120 180 F CB -0.592 38.448 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 1.747 33.555 31.700 0.180 0.000 0.876 182 V N -0.531 119.447 119.914 0.107 0.000 3.385 182 V HA 0.547 4.667 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 -0.755 61.588 62.300 0.072 0.000 1.085 182 V CB -0.547 31.304 31.823 0.046 0.000 1.152 182 V HN 0.797 nan 8.190 nan 0.000 0.465 183 A N 2.082 124.910 122.820 0.013 0.000 2.466 183 A HA 0.466 4.786 4.320 -0.000 0.000 0.238 183 A C -0.592 176.935 177.584 -0.096 0.000 1.074 183 A CA -0.360 51.653 52.037 -0.041 0.000 0.774 183 A CB -0.568 18.400 19.000 -0.053 0.000 1.015 183 A HN 0.959 nan 8.150 nan 0.000 0.498 184 P HA 0.020 nan 4.420 nan 0.000 0.249 184 P C 0.394 177.605 177.300 -0.147 0.000 1.229 184 P CA 0.418 63.336 63.100 -0.304 0.000 0.788 184 P CB -0.011 31.325 31.700 -0.608 0.000 1.072 185 N N 0.413 119.138 118.700 0.042 0.000 2.223 185 N HA -0.117 4.623 4.740 -0.000 0.000 0.185 185 N C 0.685 176.266 175.510 0.119 0.000 1.016 185 N CA 0.900 54.070 53.050 0.199 0.000 0.863 185 N CB -0.339 38.300 38.487 0.253 0.000 0.983 185 N HN 0.116 nan 8.380 nan 0.000 0.429 186 D N 0.539 120.989 120.400 0.083 0.000 2.393 186 D HA 0.058 4.697 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 0.074 54.130 54.000 0.094 0.000 0.882 186 D CB 0.494 41.353 40.800 0.099 0.000 1.038 186 D HN 0.108 nan 8.370 nan 0.000 0.499 187 Q N 2.803 122.566 119.800 -0.063 0.000 2.425 187 Q HA -0.052 4.288 4.340 -0.000 0.000 0.204 187 Q C 0.089 175.806 176.000 -0.473 0.000 0.933 187 Q CA 0.481 56.091 55.803 -0.322 0.000 0.939 187 Q CB 0.458 28.886 28.738 -0.517 0.000 1.044 187 Q HN 0.675 nan 8.270 nan 0.000 0.513 188 Y N -0.997 119.307 120.300 0.008 0.000 2.681 188 Y HA 0.105 4.655 4.550 -0.000 0.000 0.267 188 Y C 1.714 177.622 175.900 0.014 0.000 1.166 188 Y CA -0.331 57.775 58.100 0.010 0.000 1.209 188 Y CB 0.188 38.652 38.460 0.007 0.000 1.161 188 Y HN -0.193 nan 8.280 nan 0.000 0.534 189 V N 0.048 120.020 119.914 0.097 0.000 2.231 189 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 189 V C 1.719 177.853 176.094 0.067 0.000 1.054 189 V CA 2.372 64.715 62.300 0.072 0.000 1.015 189 V CB -0.196 31.647 31.823 0.033 0.000 0.638 189 V HN 0.372 nan 8.190 nan 0.000 0.444 190 D N -0.496 119.931 120.400 0.046 0.000 2.178 190 D HA -0.105 4.535 4.640 -0.000 0.000 0.202 190 D C 2.054 178.393 176.300 0.066 0.000 0.974 190 D CA 0.858 54.884 54.000 0.044 0.000 0.841 190 D CB -0.210 40.603 40.800 0.022 0.000 0.953 190 D HN 0.315 nan 8.370 nan 0.000 0.478 191 L N 0.441 121.721 121.223 0.095 0.000 2.027 191 L HA -0.114 4.226 4.340 -0.000 0.000 0.206 191 L C 2.362 179.301 176.870 0.115 0.000 1.074 191 L CA 1.165 56.074 54.840 0.115 0.000 0.745 191 L CB -0.010 42.156 42.059 0.177 0.000 0.898 191 L HN -0.031 nan 8.230 nan 0.000 0.433 192 R N -0.261 120.318 120.500 0.131 0.000 2.096 192 R HA -0.173 4.167 4.340 -0.000 0.000 0.235 192 R C 1.758 178.116 176.300 0.096 0.000 1.127 192 R CA 1.539 57.712 56.100 0.122 0.000 0.968 192 R CB -0.278 30.088 30.300 0.110 0.000 0.861 192 R HN 0.447 nan 8.270 nan 0.000 0.440 193 D N 0.543 120.991 120.400 0.079 0.000 2.144 193 D HA -0.114 4.526 4.640 -0.000 0.000 0.200 193 D C 1.665 178.001 176.300 0.059 0.000 0.978 193 D CA 1.227 55.265 54.000 0.064 0.000 0.833 193 D CB 0.031 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 0.849 57.172 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 0.317 119.955 119.600 0.063 0.000 2.086 195 M HA -0.166 4.314 4.480 -0.000 0.000 0.261 195 M C 2.221 178.539 176.300 0.030 0.000 1.067 195 M CA 1.248 56.572 55.300 0.040 0.000 1.116 195 M CB -0.329 32.294 32.600 0.038 0.000 1.348 195 M HN 0.110 nan 8.290 nan 0.000 0.407 196 L N 0.117 121.375 121.223 0.057 0.000 2.093 196 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 196 L C 2.269 179.167 176.870 0.045 0.000 1.085 196 L CA 1.956 56.832 54.840 0.060 0.000 0.755 196 L CB -0.940 41.168 42.059 0.083 0.000 0.904 196 L HN 0.210 nan 8.230 nan 0.000 0.435 197 T N 0.008 114.588 114.554 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 1.507 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 1.126 119.834 118.700 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 -0.483 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 0.517 121.737 121.223 -0.005 0.000 2.027 199 L HA -0.067 4.273 4.340 -0.000 0.000 0.206 199 L C 2.130 179.104 176.870 0.173 0.000 1.074 199 L CA 0.875 55.697 54.840 -0.031 0.000 0.745 199 L CB -0.364 41.524 42.059 -0.285 0.000 0.898 199 L HN 0.089 nan 8.230 nan 0.000 0.433 200 I N 0.104 120.736 120.570 0.104 0.000 2.286 200 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 200 I C 1.936 178.102 176.117 0.082 0.000 1.115 200 I CA 1.064 62.429 61.300 0.109 0.000 1.392 200 I CB -0.371 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 0.149 118.883 118.700 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 -0.007 0.000 0.964 201 N HN 0.134 nan 8.380 nan 0.000 0.444 202 S N -0.623 115.129 115.700 0.087 0.000 2.573 202 S HA 0.318 4.788 4.470 -0.000 0.000 0.244 202 S C 1.194 175.813 174.600 0.033 0.000 0.984 202 S CA 0.135 58.391 58.200 0.093 0.000 1.001 202 S CB 0.150 63.467 63.200 0.196 0.000 0.788 202 S HN 0.512 nan 8.310 nan 0.000 0.456 203 G N 1.203 110.008 108.800 0.009 0.000 2.162 203 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.260 203 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.260 203 G C 0.013 174.824 174.900 -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 1.135 121.026 119.950 -0.100 0.000 2.538 204 F HA 0.391 4.918 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 57.387 58.000 -0.138 0.000 1.250 204 F CB 0.556 39.443 39.000 -0.188 0.000 1.110 204 F HN -0.067 nan 8.300 nan 0.000 0.570 205 I N 5.726 126.311 120.570 0.025 0.000 2.337 205 I HA 0.086 4.256 4.170 -0.000 0.000 0.291 205 I C -0.248 175.866 176.117 -0.005 0.000 1.046 205 I CA -0.259 61.035 61.300 -0.010 0.000 1.324 205 I CB 0.693 38.636 38.000 -0.095 0.000 1.409 205 I HN 0.324 nan 8.210 nan 0.000 0.494 206 L N 7.627 128.903 121.223 0.089 0.000 2.435 206 L HA 0.366 4.706 4.340 -0.000 0.000 0.253 206 L C 0.834 177.873 176.870 0.281 0.000 1.087 206 L CA 0.174 55.136 54.840 0.204 0.000 0.950 206 L CB 0.956 43.119 42.059 0.173 0.000 1.304 206 L HN 0.674 nan 8.230 nan 0.000 0.453 207 E N 0.985 121.458 120.200 0.455 0.000 2.357 207 E HA 0.161 4.511 4.350 -0.000 0.000 0.190 207 E C 0.537 177.134 176.600 -0.005 0.000 1.022 207 E CA -0.238 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 0.612 120.870 120.400 -0.236 0.000 2.797 208 K HA 0.077 4.397 4.320 -0.000 0.000 0.307 208 K C 1.085 177.308 176.600 -0.629 0.000 1.072 208 K CA 0.377 56.407 56.287 -0.428 0.000 0.981 208 K CB -0.391 31.881 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 -0.350 174.101 174.900 -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 0.627 119.557 119.070 -0.233 0.000 2.652 210 H HA 0.329 4.885 4.556 -0.000 0.000 0.298 210 H C -0.014 175.309 175.328 -0.008 0.000 1.076 210 H CA -0.308 55.637 56.048 -0.172 0.000 1.360 210 H CB 0.447 30.202 29.762 -0.011 0.000 1.421 210 H HN 0.539 nan 8.280 nan 0.000 0.464 211 H N 0.427 119.554 119.070 0.095 0.000 2.670 211 H HA 0.292 4.848 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 -0.940 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 2.211 122.500 120.200 0.147 0.000 2.114 212 E HA 0.390 4.740 4.350 -0.000 0.000 0.266 212 E C -1.638 174.961 176.600 -0.002 0.000 0.896 212 E CA -0.596 55.854 56.400 0.084 0.000 0.750 212 E CB 1.523 31.273 29.700 0.082 0.000 1.121 212 E HN 0.253 nan 8.360 nan 0.000 0.413 213 V N 3.436 123.315 119.914 -0.058 0.000 2.823 213 V HA 0.897 5.017 4.120 -0.000 0.000 0.312 213 V C -0.497 175.507 176.094 -0.151 0.000 1.072 213 V CA -0.144 62.045 62.300 -0.185 0.000 0.937 213 V CB 1.975 33.563 31.823 -0.391 0.000 1.013 213 V HN 0.710 nan 8.190 nan 0.000 0.430 214 G N 2.224 110.975 108.800 -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 -1.345 173.663 174.900 0.181 0.000 1.347 214 G CA -0.310 44.781 45.100 -0.015 0.000 0.971 214 G HN 1.007 nan 8.290 nan 0.000 0.488 215 S N 0.677 116.438 115.700 0.101 0.000 2.673 215 S HA 0.601 5.071 4.470 -0.000 0.000 0.256 215 S C 0.809 175.427 174.600 0.031 0.000 1.141 215 S CA 0.972 59.258 58.200 0.144 0.000 1.109 215 S CB -0.019 63.253 63.200 0.121 0.000 1.101 215 S HN 2.557 nan 8.310 nan 0.000 0.471 216 G N 4.215 113.094 108.800 0.131 0.000 2.561 216 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.289 216 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.289 216 G C 0.937 175.919 174.900 0.138 0.000 1.169 216 G CA 0.308 45.525 45.100 0.195 0.000 0.980 216 G HN 1.608 nan 8.290 nan 0.000 0.550 217 G N 0.263 109.106 108.800 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 1.321 46.249 45.100 -0.286 0.000 0.779 217 G HN 0.796 nan 8.290 nan 0.000 0.539 218 Q N 0.191 119.663 119.800 -0.547 0.000 2.299 218 Q HA 0.608 4.948 4.340 -0.000 0.000 0.246 218 Q C -0.554 175.028 176.000 -0.697 0.000 0.935 218 Q CA -0.297 54.926 55.803 -0.967 0.000 0.887 218 Q CB 1.268 29.355 28.738 -1.084 0.000 1.223 218 Q HN 0.204 nan 8.270 nan 0.000 0.439 219 A N 2.894 125.145 122.820 -0.949 0.000 2.609 219 A HA 0.647 4.967 4.320 -0.000 0.000 0.291 219 A C -1.717 175.325 177.584 -0.905 0.000 1.096 219 A CA -0.600 50.930 52.037 -0.846 0.000 0.684 219 A CB 2.127 20.620 19.000 -0.845 0.000 1.282 219 A HN 0.753 nan 8.150 nan 0.000 0.412 220 E N 0.409 120.373 120.200 -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 -0.431 55.939 56.400 -0.050 0.000 0.777 220 E CB 1.545 31.229 29.700 -0.027 0.000 1.222 220 E HN 0.568 nan 8.360 nan 0.000 0.423 221 I N 4.806 125.592 120.570 0.360 0.000 2.521 221 I HA 0.207 4.377 4.170 -0.000 0.000 0.277 221 I C -0.232 176.036 176.117 0.252 0.000 1.054 221 I CA -0.990 60.503 61.300 0.322 0.000 1.117 221 I CB 0.920 39.169 38.000 0.415 0.000 1.217 221 I HN 0.389 nan 8.210 nan 0.000 0.469 222 N N 6.681 125.435 118.700 0.091 0.000 2.530 222 N HA 0.310 5.050 4.740 -0.000 0.000 0.277 222 N C -1.129 174.353 175.510 -0.047 0.000 1.168 222 N CA 0.031 53.022 53.050 -0.098 0.000 0.979 222 N CB 1.345 39.772 38.487 -0.100 0.000 1.141 222 N HN 0.471 nan 8.380 nan 0.000 0.459 223 Y N -2.102 118.109 120.300 -0.148 0.000 2.669 223 Y HA 0.416 4.966 4.550 -0.000 0.000 0.335 223 Y C 0.249 175.802 175.900 -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 38.888 38.460 -0.044 0.000 1.297 223 Y HN 0.563 nan 8.280 nan 0.000 0.484 224 Q N 1.596 121.031 119.800 -0.608 0.000 2.361 224 Q HA 0.224 4.564 4.340 -0.000 0.000 0.276 224 Q C -0.467 175.441 176.000 -0.153 0.000 1.022 224 Q CA -0.520 55.060 55.803 -0.372 0.000 0.898 224 Q CB 0.394 28.915 28.738 -0.361 0.000 1.246 224 Q HN 0.605 nan 8.270 nan 0.000 0.410 225 F N 1.846 121.775 119.950 -0.036 0.000 2.527 225 F HA 0.371 4.898 4.527 -0.000 0.000 0.316 225 F C 0.072 175.901 175.800 0.048 0.000 1.258 225 F CA -0.579 57.427 58.000 0.009 0.000 1.314 225 F CB 0.308 39.279 39.000 -0.048 0.000 1.200 225 F HN 0.520 nan 8.300 nan 0.000 0.577 226 N N -1.486 117.450 118.700 0.394 0.000 3.020 226 N HA 0.255 4.995 4.740 -0.000 0.000 0.248 226 N C -1.699 174.175 175.510 0.607 0.000 1.480 226 N CA -0.277 52.984 53.050 0.353 0.000 0.874 226 N CB 2.031 40.654 38.487 0.226 0.000 1.433 226 N HN 0.866 nan 8.380 nan 0.000 0.530 227 S N 0.396 116.393 115.700 0.495 0.000 2.572 227 S HA 0.164 4.634 4.470 -0.000 0.000 0.279 227 S C 1.905 176.669 174.600 0.273 0.000 1.341 227 S CA -0.514 57.868 58.200 0.304 0.000 1.043 227 S CB 0.692 63.981 63.200 0.148 0.000 0.887 227 S HN 0.619 nan 8.310 nan 0.000 0.516 228 L N 1.445 122.812 121.223 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 2.443 57.355 54.840 0.120 0.000 0.833 228 L CB -0.598 41.486 42.059 0.042 0.000 0.929 228 L HN 0.833 nan 8.230 nan 0.000 0.447 229 L N -0.614 120.636 121.223 0.044 0.000 1.971 229 L HA -0.311 4.029 4.340 -0.000 0.000 0.215 229 L C 2.536 179.456 176.870 0.083 0.000 1.072 229 L CA 2.116 56.972 54.840 0.027 0.000 0.758 229 L CB -1.082 40.898 42.059 -0.132 0.000 0.889 229 L HN 0.413 nan 8.230 nan 0.000 0.433 230 H N -0.454 118.717 119.070 0.169 0.000 2.546 230 H HA 0.156 4.712 4.556 -0.000 0.000 0.277 230 H C 2.087 177.497 175.328 0.135 0.000 1.004 230 H CA 0.868 56.991 56.048 0.125 0.000 1.231 230 H CB -0.368 29.446 29.762 0.087 0.000 1.382 230 H HN 0.570 nan 8.280 nan 0.000 0.580 231 A N 0.606 123.614 122.820 0.313 0.000 1.970 231 A HA 0.118 4.438 4.320 -0.000 0.000 0.216 231 A C 2.588 180.411 177.584 0.398 0.000 1.170 231 A CA 1.053 53.321 52.037 0.384 0.000 0.645 231 A CB -0.405 18.857 19.000 0.436 0.000 0.816 231 A HN 0.378 nan 8.150 nan 0.000 0.447 232 A N -0.096 122.842 122.820 0.196 0.000 1.968 232 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 232 A C 1.746 179.092 177.584 -0.397 0.000 1.169 232 A CA 1.595 53.396 52.037 -0.393 0.000 0.638 232 A CB -0.396 18.100 19.000 -0.841 0.000 0.812 232 A HN 0.434 nan 8.150 nan 0.000 0.446 233 D N 0.285 120.663 120.400 -0.037 0.000 2.117 233 D HA -0.121 4.519 4.640 -0.000 0.000 0.198 233 D C 1.104 177.431 176.300 0.046 0.000 0.982 233 D CA 1.250 55.301 54.000 0.086 0.000 0.828 233 D CB -0.293 40.636 40.800 0.215 0.000 0.967 233 D HN 0.339 nan 8.370 nan 0.000 0.464 234 D N 0.192 120.635 120.400 0.072 0.000 2.178 234 D HA -0.132 4.508 4.640 -0.000 0.000 0.201 234 D C 1.974 178.446 176.300 0.285 0.000 0.980 234 D CA 0.521 54.565 54.000 0.073 0.000 0.842 234 D CB -0.140 40.690 40.800 0.050 0.000 0.948 234 D HN 0.137 nan 8.370 nan 0.000 0.472 235 M N 0.736 120.479 119.600 0.237 0.000 2.132 235 M HA -0.118 4.362 4.480 -0.000 0.000 0.263 235 M C 1.758 178.134 176.300 0.128 0.000 1.065 235 M CA 1.409 56.850 55.300 0.236 0.000 1.122 235 M CB -0.287 32.372 32.600 0.099 0.000 1.365 235 M HN -0.196 nan 8.290 nan 0.000 0.411 236 Q N -0.107 119.694 119.800 0.003 0.000 2.084 236 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 236 Q C 2.332 178.378 176.000 0.078 0.000 0.978 236 Q CA 1.505 57.297 55.803 -0.018 0.000 0.844 236 Q CB -0.867 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 2.423 179.495 176.870 0.336 0.000 1.078 237 L CA 1.447 56.440 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 1.010 121.424 120.300 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 60.090 58.100 -0.065 0.000 1.136 238 Y CB -0.071 38.370 38.460 -0.032 0.000 0.975 238 Y HN 0.047 nan 8.280 nan 0.000 0.498 239 K N -0.956 119.388 120.400 -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 1.743 57.803 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 1.609 121.813 120.300 -0.159 0.000 2.145 240 Y HA -0.169 4.381 4.550 -0.000 0.000 0.286 240 Y C 1.818 177.663 175.900 -0.090 0.000 1.145 240 Y CA 1.306 59.335 58.100 -0.119 0.000 1.148 240 Y CB -0.113 38.318 38.460 -0.048 0.000 0.981 240 Y HN -0.065 nan 8.280 nan 0.000 0.507 241 I N -0.623 119.936 120.570 -0.017 0.000 2.315 241 I HA -0.288 3.882 4.170 -0.000 0.000 0.248 241 I C 1.991 178.004 176.117 -0.174 0.000 1.117 241 I CA 0.652 61.982 61.300 0.049 0.000 1.404 241 I CB -0.321 37.745 38.000 0.110 0.000 1.071 241 I HN 0.233 nan 8.210 nan 0.000 0.419 242 I N 1.095 121.448 120.570 -0.362 0.000 2.202 242 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 242 I C 2.433 178.316 176.117 -0.389 0.000 1.091 242 I CA 1.681 62.680 61.300 -0.500 0.000 1.368 242 I CB -1.163 36.298 38.000 -0.898 0.000 1.058 242 I HN 0.217 nan 8.210 nan 0.000 0.410 243 K N 0.723 120.936 120.400 -0.312 0.000 2.057 243 K HA -0.179 4.141 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 1.850 57.998 56.287 -0.231 0.000 0.931 243 K CB -0.235 32.158 32.500 -0.178 0.000 0.714 243 K HN 0.353 nan 8.250 nan 0.000 0.440 244 N N -0.541 117.766 118.700 -0.655 0.000 2.416 244 N HA -0.050 4.690 4.740 -0.000 0.000 0.177 244 N C 1.342 176.396 175.510 -0.760 0.000 1.036 244 N CA 0.943 53.420 53.050 -0.955 0.000 0.901 244 N CB 0.226 37.569 38.487 -1.907 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 -0.017 4.333 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 1.115 63.194 62.100 -0.034 0.000 1.140 245 T CB -0.277 68.635 68.868 0.075 0.000 0.870 245 T HN 0.296 nan 8.240 nan 0.000 0.445 246 A N 1.240 124.025 122.820 -0.059 0.000 1.877 246 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 246 A C 2.171 179.772 177.584 0.028 0.000 1.186 246 A CA 1.104 53.143 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 0.756 121.960 121.300 -0.159 0.000 2.338 247 W HA -0.186 4.474 4.660 -0.000 0.000 0.304 247 W C 1.947 178.410 176.519 -0.092 0.000 1.212 247 W CA 2.014 59.280 57.345 -0.132 0.000 1.264 247 W CB -0.275 29.064 29.460 -0.201 0.000 1.142 247 W HN 0.499 nan 8.180 nan 0.000 0.512 248 Q N -0.660 119.185 119.800 0.075 0.000 2.488 248 Q HA -0.080 4.260 4.340 -0.000 0.000 0.211 248 Q C 0.592 176.594 176.000 0.003 0.000 0.967 248 Q CA 0.640 56.477 55.803 0.057 0.000 0.926 248 Q CB -0.164 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 -0.336 118.351 118.700 -0.021 0.000 2.401 249 N HA 0.100 4.840 4.740 -0.000 0.000 0.264 249 N C 0.084 175.560 175.510 -0.056 0.000 1.238 249 N CA 0.411 53.451 53.050 -0.017 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 1.283 109.999 108.800 -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 0.158 174.968 174.900 -0.151 0.000 1.024 250 G CA 0.673 45.665 45.100 -0.180 0.000 0.784 250 G HN 0.199 nan 8.290 nan 0.000 0.507 251 K N -1.095 119.221 120.400 -0.140 0.000 2.349 251 K HA 0.837 5.157 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 1.669 34.208 32.500 0.065 0.000 1.337 251 K HN 0.241 nan 8.250 nan 0.000 0.469 252 T N 0.027 114.644 114.554 0.105 0.000 3.011 252 T HA 0.426 4.776 4.350 -0.000 0.000 0.303 252 T C -1.277 173.574 174.700 0.251 0.000 0.997 252 T CA -0.523 61.715 62.100 0.231 0.000 1.007 252 T CB 0.822 69.843 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 0.561 176.769 176.094 0.191 0.000 1.046 253 V CA -0.498 61.882 62.300 0.134 0.000 0.946 253 V CB 1.916 33.702 31.823 -0.061 0.000 1.003 253 V HN 0.977 nan 8.190 nan 0.000 0.459 254 T N 3.042 117.714 114.554 0.197 0.000 2.886 254 T HA 0.535 4.885 4.350 -0.000 0.000 0.292 254 T C -0.361 174.429 174.700 0.151 0.000 1.012 254 T CA -0.246 61.996 62.100 0.237 0.000 0.982 254 T CB 0.754 69.801 68.868 0.298 0.000 1.018 254 T HN 0.380 nan 8.240 nan 0.000 0.451 255 F N 3.726 123.780 119.950 0.174 0.000 2.641 255 F HA 0.357 4.884 4.527 -0.000 0.000 0.302 255 F C 1.282 177.168 175.800 0.143 0.000 1.098 255 F CA -0.693 57.417 58.000 0.183 0.000 1.318 255 F CB 0.310 39.392 39.000 0.137 0.000 1.035 255 F HN 0.524 nan 8.300 nan 0.000 0.551 256 M N -0.005 119.743 119.600 0.246 0.000 2.249 256 M HA 0.199 4.679 4.480 -0.000 0.000 0.340 256 M C -1.983 174.394 176.300 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 -0.219 177.098 177.300 0.028 0.000 1.150 257 P CA 1.731 64.855 63.100 0.039 0.000 0.843 257 P CB 0.122 31.806 31.700 -0.026 0.000 0.787 258 K N -1.379 119.022 120.400 0.001 0.000 2.895 258 K HA 0.203 4.523 4.320 -0.000 0.000 0.191 258 K C -2.232 174.333 176.600 -0.058 0.000 1.117 258 K CA -1.675 54.597 56.287 -0.026 0.000 0.988 258 K CB 0.444 32.923 32.500 -0.034 0.000 1.181 258 K HN -0.086 nan 8.250 nan 0.000 0.598 259 P HA -0.004 nan 4.420 nan 0.000 0.227 259 P C -0.312 176.912 177.300 -0.128 0.000 1.161 259 P CA 0.370 63.406 63.100 -0.107 0.000 0.788 259 P CB 0.719 32.424 31.700 0.008 0.000 0.822 260 L N -0.121 121.025 121.223 -0.128 0.000 2.333 260 L HA 0.416 4.756 4.340 -0.000 0.000 0.280 260 L C -0.331 176.591 176.870 0.087 0.000 1.004 260 L CA -1.252 53.547 54.840 -0.068 0.000 0.820 260 L CB 1.770 43.760 42.059 -0.115 0.000 1.247 260 L HN -0.210 nan 8.230 nan 0.000 0.416 261 F N 3.153 123.103 119.950 0.001 0.000 2.377 261 F HA 0.583 5.110 4.527 -0.000 0.000 0.360 261 F C 0.829 176.746 175.800 0.196 0.000 1.147 261 F CA -0.281 57.764 58.000 0.075 0.000 1.170 261 F CB 0.346 39.381 39.000 0.058 0.000 1.339 261 F HN 0.609 nan 8.300 nan 0.000 0.552 262 G N 3.177 111.949 108.800 -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 -0.188 120.402 120.400 0.316 0.000 2.579 263 D HA 0.277 4.917 4.640 -0.000 0.000 0.257 263 D C -0.456 175.850 176.300 0.009 0.000 1.176 263 D CA -0.611 53.571 54.000 0.304 0.000 0.914 263 D CB 1.168 42.274 40.800 0.510 0.000 1.431 263 D HN 0.019 nan 8.370 nan 0.000 0.454 264 N N -0.127 118.620 118.700 0.080 0.000 2.356 264 N HA 0.129 4.869 4.740 -0.000 0.000 0.252 264 N C 0.221 175.705 175.510 -0.044 0.000 1.241 264 N CA 0.336 53.366 53.050 -0.035 0.000 0.861 264 N CB 0.531 39.046 38.487 0.046 0.000 1.075 264 N HN 0.386 nan 8.380 nan 0.000 0.461 265 G N 1.186 109.879 108.800 -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 -0.398 44.677 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 -0.332 57.927 58.200 0.098 0.000 1.101 266 S CB 1.396 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 0.669 4.629 3.960 -0.000 0.000 0.313 267 G HA3 0.669 4.629 3.960 -0.000 0.000 0.313 267 G C -1.054 173.630 174.900 -0.360 0.000 1.227 267 G CA -0.772 44.212 45.100 -0.192 0.000 0.979 267 G HN 0.616 nan 8.290 nan 0.000 0.486 268 M N 1.940 121.308 119.600 -0.386 0.000 2.065 268 M HA 0.310 4.790 4.480 -0.000 0.000 0.308 268 M C -1.050 175.085 176.300 -0.274 0.000 0.939 268 M CA -0.766 54.414 55.300 -0.200 0.000 0.890 268 M CB 0.120 32.752 32.600 0.054 0.000 1.383 268 M HN 0.633 nan 8.290 nan 0.000 0.381 269 H N 2.323 121.422 119.070 0.048 0.000 3.017 269 H HA 0.219 4.775 4.556 -0.000 0.000 0.276 269 H C -0.537 174.785 175.328 -0.010 0.000 1.062 269 H CA -0.278 55.763 56.048 -0.013 0.000 1.486 269 H CB -0.130 29.630 29.762 -0.003 0.000 1.507 269 H HN 0.507 nan 8.280 nan 0.000 0.508 270 C N 5.262 124.581 119.300 0.031 0.000 2.264 270 C HA 0.215 4.675 4.460 -0.000 0.000 0.324 270 C C 0.205 175.138 174.990 -0.095 0.000 1.267 270 C CA -0.805 58.239 59.018 0.043 0.000 1.618 270 C CB -0.601 27.236 27.740 0.160 0.000 2.278 270 C HN 0.827 nan 8.230 nan 0.000 0.499 271 H N 2.570 121.616 119.070 -0.040 0.000 2.527 271 H HA 0.373 4.929 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 1.238 30.950 29.762 -0.084 0.000 1.440 271 H HN 0.680 nan 8.280 nan 0.000 0.490 272 Q N 1.097 120.716 119.800 -0.302 0.000 2.433 272 Q HA 0.543 4.883 4.340 -0.000 0.000 0.279 272 Q C -0.953 174.796 176.000 -0.419 0.000 1.105 272 Q CA -0.953 54.494 55.803 -0.592 0.000 0.815 272 Q CB 2.802 31.067 28.738 -0.789 0.000 1.403 272 Q HN 0.802 nan 8.270 nan 0.000 0.435 273 S N -0.072 115.403 115.700 -0.375 0.000 2.614 273 S HA 0.519 4.989 4.470 -0.000 0.000 0.280 273 S C -1.735 172.894 174.600 0.048 0.000 1.111 273 S CA -0.927 57.191 58.200 -0.136 0.000 0.847 273 S CB 0.436 63.702 63.200 0.111 0.000 1.079 273 S HN 0.468 nan 8.310 nan 0.000 0.452 274 L N 1.581 122.869 121.223 0.108 0.000 2.322 274 L HA 0.722 5.062 4.340 -0.000 0.000 0.281 274 L C -1.273 175.771 176.870 0.290 0.000 1.014 274 L CA -0.399 54.553 54.840 0.186 0.000 0.815 274 L CB 1.264 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 2.318 123.601 121.300 -0.027 0.000 2.882 275 W HA 0.638 5.298 4.660 -0.000 0.000 0.345 275 W C -0.389 176.134 176.519 0.006 0.000 1.125 275 W CA -0.779 56.580 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 0.216 4.536 4.320 -0.000 0.000 0.251 276 K C -0.269 176.412 176.600 0.135 0.000 0.939 276 K CA -0.337 56.031 56.287 0.134 0.000 0.793 276 K CB 1.397 33.934 32.500 0.063 0.000 1.241 276 K HN 0.614 nan 8.250 nan 0.000 0.431 277 D N 2.213 122.685 120.400 0.121 0.000 2.921 277 D HA -0.227 4.413 4.640 -0.000 0.000 0.202 277 D C 0.607 176.995 176.300 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 40.163 40.800 0.072 0.000 1.120 277 D HN 1.020 nan 8.370 nan 0.000 0.416 278 G N -0.981 107.959 108.800 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 45.783 45.100 0.302 0.000 0.704 278 G HN 1.036 nan 8.290 nan 0.000 0.487 279 A N 0.326 123.322 122.820 0.293 0.000 2.469 279 A HA 0.994 5.314 4.320 -0.000 0.000 0.299 279 A C -2.677 174.669 177.584 -0.398 0.000 1.098 279 A CA -1.484 50.564 52.037 0.019 0.000 0.737 279 A CB 2.159 21.135 19.000 -0.041 0.000 1.312 279 A HN 0.101 nan 8.150 nan 0.000 0.414 280 P HA 0.276 nan 4.420 nan 0.000 0.273 280 P C -0.519 176.423 177.300 -0.598 0.000 1.250 280 P CA 0.124 62.389 63.100 -1.392 0.000 0.793 280 P CB 0.934 31.929 31.700 -1.174 0.000 1.011 281 L N -0.055 120.885 121.223 -0.472 0.000 3.515 281 L HA 0.230 4.570 4.340 -0.000 0.000 0.322 281 L C 1.625 178.403 176.870 -0.154 0.000 1.225 281 L CA 0.542 55.253 54.840 -0.215 0.000 1.104 281 L CB -0.136 41.849 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 55.577 55.300 -0.112 0.000 1.019 282 M CB -0.163 32.370 32.600 -0.111 0.000 1.485 282 M HN 0.100 nan 8.290 nan 0.000 0.484 283 Y N 0.558 120.762 120.300 -0.160 0.000 2.528 283 Y HA 0.479 5.029 4.550 -0.000 0.000 0.335 283 Y C -1.091 174.749 175.900 -0.101 0.000 1.093 283 Y CA -0.782 57.242 58.100 -0.127 0.000 1.134 283 Y CB 1.257 39.638 38.460 -0.133 0.000 1.253 283 Y HN 0.042 nan 8.280 nan 0.000 0.478 284 D N 2.605 122.118 120.400 -1.478 0.000 2.115 284 D HA 0.030 4.670 4.640 -0.000 0.000 0.161 284 D C -0.140 175.555 176.300 -1.009 0.000 1.181 284 D CA -0.136 53.261 54.000 -1.005 0.000 0.868 284 D CB 0.544 41.104 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 1.112 177.622 176.600 -0.149 0.000 0.990 285 E CA 1.368 57.635 56.400 -0.221 0.000 0.821 285 E CB -0.379 29.365 29.700 0.073 0.000 0.750 285 E HN 0.395 nan 8.360 nan 0.000 0.477 286 T N -1.089 113.377 114.554 -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 1.125 121.409 120.300 -0.027 0.000 2.310 287 Y HA 0.477 5.027 4.550 -0.000 0.000 0.326 287 Y C 0.973 176.892 175.900 0.031 0.000 1.151 287 Y CA -0.742 57.367 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 3.368 125.605 122.820 -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 53.238 52.037 -0.753 0.000 0.909 288 A CB -2.469 15.948 19.000 -0.972 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 -0.165 174.485 174.900 -0.416 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 1.532 122.582 121.223 -0.288 0.000 2.282 290 L HA 0.552 4.892 4.340 -0.000 0.000 0.288 290 L C 1.338 178.067 176.870 -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 43.609 42.059 -0.067 0.000 1.209 290 L HN 0.454 nan 8.230 nan 0.000 0.423 291 S N 0.369 115.937 115.700 -0.219 0.000 2.608 291 S HA 0.082 4.552 4.470 -0.000 0.000 0.261 291 S C 0.471 174.980 174.600 -0.151 0.000 1.314 291 S CA -0.637 57.453 58.200 -0.183 0.000 0.992 291 S CB 0.945 64.064 63.200 -0.135 0.000 0.935 291 S HN 0.588 nan 8.310 nan 0.000 0.564 292 D N 0.547 120.867 120.400 -0.133 0.000 2.348 292 D HA 0.060 4.700 4.640 -0.000 0.000 0.216 292 D C 1.627 177.855 176.300 -0.119 0.000 0.970 292 D CA 0.881 54.785 54.000 -0.161 0.000 0.889 292 D CB -0.503 40.230 40.800 -0.112 0.000 0.912 292 D HN 0.652 nan 8.370 nan 0.000 0.524 293 T N -0.170 114.347 114.554 -0.062 0.000 2.851 293 T HA 0.002 4.352 4.350 -0.000 0.000 0.262 293 T C 2.014 176.720 174.700 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 1.831 124.610 122.820 -0.068 0.000 1.872 294 A HA -0.023 4.297 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 1.235 53.209 52.037 -0.104 0.000 0.614 294 A CB -0.549 18.364 19.000 -0.145 0.000 0.826 294 A HN 0.307 nan 8.150 nan 0.000 0.442 295 R N -1.159 119.220 120.500 -0.203 0.000 2.103 295 R HA -0.209 4.131 4.340 -0.000 0.000 0.242 295 R C 1.942 178.135 176.300 -0.178 0.000 1.142 295 R CA 1.882 57.809 56.100 -0.287 0.000 0.960 295 R CB -0.402 29.716 30.300 -0.304 0.000 0.858 295 R HN 0.642 nan 8.270 nan 0.000 0.439 296 H N -1.438 117.610 119.070 -0.037 0.000 2.436 296 H HA -0.105 4.450 4.556 -0.000 0.000 0.294 296 H C 1.524 176.864 175.328 0.020 0.000 1.048 296 H CA 1.099 57.138 56.048 -0.015 0.000 1.353 296 H CB -0.432 29.324 29.762 -0.010 0.000 1.414 296 H HN 0.350 nan 8.280 nan 0.000 0.536 297 Y N 0.961 121.276 120.300 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 1.102 59.196 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 -0.172 120.485 120.570 0.144 0.000 2.286 298 I HA -0.271 3.899 4.170 -0.000 0.000 0.248 298 I C 2.615 178.728 176.117 -0.007 0.000 1.115 298 I CA 1.294 62.585 61.300 -0.015 0.000 1.392 298 I CB -0.895 36.918 38.000 -0.312 0.000 1.065 298 I HN 0.375 nan 8.210 nan 0.000 0.418 299 G N 0.615 109.427 108.800 0.021 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 45.956 45.100 0.039 0.000 0.771 299 G HN 0.489 nan 8.290 nan 0.000 0.545 300 G N 0.781 109.563 108.800 -0.030 0.000 2.402 300 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.216 300 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.216 300 G C 1.812 176.643 174.900 -0.116 0.000 1.162 300 G CA 0.676 45.729 45.100 -0.078 0.000 0.777 300 G HN 0.411 nan 8.290 nan 0.000 0.539 301 L N -0.037 121.115 121.223 -0.118 0.000 1.989 301 L HA -0.068 4.272 4.340 -0.000 0.000 0.211 301 L C 2.923 179.694 176.870 -0.165 0.000 1.071 301 L CA 0.910 55.620 54.840 -0.217 0.000 0.749 301 L CB -0.440 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 -1.346 119.841 121.223 -0.061 0.000 2.141 302 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 302 L C 2.634 179.498 176.870 -0.009 0.000 1.094 302 L CA 0.917 55.763 54.840 0.010 0.000 0.763 302 L CB -0.747 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 -0.481 118.488 119.070 -0.170 0.000 2.333 303 H HA -0.110 4.446 4.556 -0.000 0.000 0.302 303 H C 2.059 177.192 175.328 -0.325 0.000 1.075 303 H CA 1.627 57.508 56.048 -0.279 0.000 1.348 303 H CB 0.077 29.576 29.762 -0.437 0.000 1.393 303 H HN 0.229 nan 8.280 nan 0.000 0.509 304 H N -0.223 118.578 119.070 -0.449 0.000 2.539 304 H HA 0.317 4.873 4.556 -0.000 0.000 0.269 304 H C 2.114 177.303 175.328 -0.231 0.000 0.980 304 H CA 0.617 56.340 56.048 -0.542 0.000 1.152 304 H CB -0.200 29.009 29.762 -0.921 0.000 1.407 304 H HN 0.527 nan 8.280 nan 0.000 0.564 305 A N 2.207 125.012 122.820 -0.025 0.000 1.915 305 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 305 A C -0.094 177.591 177.584 0.168 0.000 1.198 305 A CA 1.633 53.740 52.037 0.117 0.000 0.647 305 A CB -1.387 17.712 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 2.189 65.357 63.100 0.112 0.000 0.843 306 P CB -0.115 31.619 31.700 0.058 0.000 0.787 307 S N -1.916 113.873 115.700 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 61.975 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 0.292 0.000 2.079 308 L HA -0.038 4.302 4.340 -0.000 0.000 0.210 308 L C 2.089 179.185 176.870 0.377 0.000 1.081 308 L CA 1.198 56.252 54.840 0.357 0.000 0.752 308 L CB -0.420 41.813 42.059 0.291 0.000 0.896 308 L HN 0.329 nan 8.230 nan 0.000 0.433 309 L N -0.128 121.300 121.223 0.340 0.000 2.265 309 L HA -0.145 4.195 4.340 -0.000 0.000 0.215 309 L C 2.660 179.711 176.870 0.301 0.000 1.117 309 L CA 1.582 56.622 54.840 0.334 0.000 0.782 309 L CB -0.982 41.279 42.059 0.337 0.000 0.914 309 L HN 0.229 nan 8.230 nan 0.000 0.441 310 A N -1.768 121.184 122.820 0.220 0.000 2.070 310 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 310 A C 1.944 179.584 177.584 0.093 0.000 1.159 310 A CA 1.520 53.631 52.037 0.123 0.000 0.656 310 A CB -0.586 18.393 19.000 -0.035 0.000 0.800 310 A HN 0.417 nan 8.150 nan 0.000 0.453 311 F N -2.539 117.557 119.950 0.243 0.000 2.712 311 F HA 0.102 4.629 4.527 -0.000 0.000 0.297 311 F C 2.441 178.358 175.800 0.196 0.000 1.114 311 F CA 0.892 58.962 58.000 0.116 0.000 1.305 311 F CB 0.198 39.107 39.000 -0.152 0.000 1.086 311 F HN 0.040 nan 8.300 nan 0.000 0.599 312 T N -0.623 114.165 114.554 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 0.914 63.206 62.100 0.319 0.000 1.132 312 T CB -0.069 69.049 68.868 0.416 0.000 0.900 312 T HN 0.043 nan 8.240 nan 0.000 0.480 313 N N 1.246 120.063 118.700 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 52.369 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 32.071 31.700 0.408 0.000 0.936 315 T N -4.793 109.833 114.554 0.122 0.000 2.940 315 T HA 0.352 4.702 4.350 -0.000 0.000 0.288 315 T C 1.200 175.999 174.700 0.165 0.000 1.045 315 T CA -0.722 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 1.548 121.529 119.914 0.110 0.000 2.427 316 V HA -0.127 3.993 4.120 -0.000 0.000 0.248 316 V C 2.818 178.993 176.094 0.134 0.000 1.051 316 V CA 2.012 64.400 62.300 0.146 0.000 1.048 316 V CB -1.005 30.847 31.823 0.048 0.000 0.666 316 V HN 0.992 nan 8.190 nan 0.000 0.456 317 N N -0.015 118.705 118.700 0.033 0.000 2.381 317 N HA -0.142 4.598 4.740 -0.000 0.000 0.182 317 N C 1.882 177.363 175.510 -0.049 0.000 1.025 317 N CA 1.257 54.298 53.050 -0.016 0.000 0.888 317 N CB 0.099 38.550 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 -0.111 0.000 2.400 318 S HA -0.130 4.340 4.470 -0.000 0.000 0.232 318 S C 0.961 175.237 174.600 -0.540 0.000 1.025 318 S CA 1.015 59.009 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 1.062 121.381 120.300 0.032 0.000 2.502 319 Y HA 0.199 4.749 4.550 -0.000 0.000 0.295 319 Y C 1.854 177.782 175.900 0.047 0.000 1.193 319 Y CA 0.119 58.243 58.100 0.040 0.000 1.295 319 Y CB 0.090 38.571 38.460 0.036 0.000 1.059 319 Y HN 0.037 nan 8.280 nan 0.000 0.514 320 K N -0.104 120.328 120.400 0.054 0.000 2.352 320 K HA 0.105 4.425 4.320 -0.000 0.000 0.194 320 K C 1.865 178.498 176.600 0.054 0.000 1.038 320 K CA 0.288 56.619 56.287 0.073 0.000 1.023 320 K CB 0.291 32.819 32.500 0.045 0.000 0.840 320 K HN 0.331 nan 8.250 nan 0.000 0.519 321 R N 0.326 120.822 120.500 -0.007 0.000 2.087 321 R HA 0.084 4.424 4.340 -0.000 0.000 0.216 321 R C 0.213 176.533 176.300 0.034 0.000 1.114 321 R CA 0.268 56.360 56.100 -0.013 0.000 1.002 321 R CB 0.159 30.426 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 -0.626 176.322 176.870 0.129 0.000 1.308 322 L CA 0.344 55.208 54.840 0.040 0.000 1.209 322 L CB 0.197 42.239 42.059 -0.028 0.000 1.401 322 L HN 0.026 nan 8.230 nan 0.000 0.416 323 V N 2.129 122.128 119.914 0.141 0.000 3.206 323 V HA 0.554 4.674 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 -1.845 60.548 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 -0.226 31.521 31.700 0.078 0.000 0.890 325 G N 2.410 111.279 108.800 0.116 0.000 2.345 325 G HA2 0.182 4.142 3.960 -0.000 0.000 0.310 325 G HA3 0.182 4.142 3.960 -0.000 0.000 0.310 325 G C -1.408 173.621 174.900 0.215 0.000 1.476 325 G CA -0.946 44.169 45.100 0.024 0.000 0.978 325 G HN 0.162 nan 8.290 nan 0.000 0.656 326 Y N -0.946 119.402 120.300 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 0.797 58.948 58.100 0.085 0.000 0.974 326 Y CB -2.049 36.462 38.460 0.084 0.000 1.291 326 Y HN 0.913 nan 8.280 nan 0.000 0.465 327 E N -0.996 119.310 120.200 0.176 0.000 1.871 327 E HA -0.189 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 -0.490 29.286 29.700 0.127 0.000 1.037 327 E HN 0.609 nan 8.360 nan 0.000 0.301 328 A N 1.577 124.496 122.820 0.164 0.000 2.454 328 A HA 0.261 4.581 4.320 -0.000 0.000 0.260 328 A C -2.082 175.559 177.584 0.094 0.000 1.106 328 A CA -1.231 50.882 52.037 0.127 0.000 0.780 328 A CB 0.287 19.357 19.000 0.118 0.000 1.044 328 A HN -0.047 nan 8.150 nan 0.000 0.498 329 P HA -0.053 nan 4.420 nan 0.000 0.248 329 P C 0.558 177.896 177.300 0.063 0.000 1.254 329 P CA 0.669 63.807 63.100 0.064 0.000 1.252 329 P CB -0.297 31.421 31.700 0.031 0.000 1.465 330 I N -1.367 119.251 120.570 0.081 0.000 3.854 330 I HA 0.195 4.365 4.170 -0.000 0.000 0.312 330 I C 0.217 176.390 176.117 0.093 0.000 1.273 330 I CA 0.134 61.488 61.300 0.089 0.000 1.298 330 I CB 0.044 38.095 38.000 0.085 0.000 1.071 330 I HN -0.031 nan 8.210 nan 0.000 0.428 331 N N 3.139 121.891 118.700 0.087 0.000 2.419 331 N HA 0.345 5.085 4.740 -0.000 0.000 0.264 331 N C -0.337 175.238 175.510 0.109 0.000 1.031 331 N CA -0.309 52.788 53.050 0.080 0.000 0.951 331 N CB 2.440 40.957 38.487 0.051 0.000 1.101 331 N HN 0.250 nan 8.380 nan 0.000 0.488 332 L N 2.862 124.150 121.223 0.108 0.000 2.697 332 L HA 0.081 4.421 4.340 -0.000 0.000 0.239 332 L C 0.072 177.011 176.870 0.116 0.000 1.430 332 L CA -0.285 54.633 54.840 0.129 0.000 1.193 332 L CB -0.819 41.307 42.059 0.112 0.000 1.516 332 L HN 0.267 nan 8.230 nan 0.000 0.439 333 V N -2.431 117.558 119.914 0.124 0.000 3.049 333 V HA 0.540 4.660 4.120 -0.000 0.000 0.309 333 V C -0.642 175.555 176.094 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 1.082 121.414 120.300 0.054 0.000 2.488 334 Y HA 0.927 5.477 4.550 -0.000 0.000 0.325 334 Y C 0.131 176.081 175.900 0.084 0.000 1.204 334 Y CA -0.067 58.084 58.100 0.086 0.000 1.229 334 Y CB 1.787 40.304 38.460 0.096 0.000 1.274 334 Y HN 1.232 nan 8.280 nan 0.000 0.493 335 S N 0.390 116.214 115.700 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 0.257 0.000 1.025 335 S CA -0.710 57.577 58.200 0.145 0.000 0.861 335 S CB 1.003 64.210 63.200 0.011 0.000 1.091 335 S HN 0.895 nan 8.310 nan 0.000 0.457 336 Q N 0.440 120.408 119.800 0.280 0.000 2.331 336 Q HA 0.117 4.457 4.340 -0.000 0.000 0.203 336 Q C 1.328 177.406 176.000 0.129 0.000 0.944 336 Q CA 0.551 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 0.906 121.482 120.500 0.127 0.000 1.986 337 R HA 0.083 4.423 4.340 -0.000 0.000 0.208 337 R C 0.321 176.672 176.300 0.084 0.000 1.376 337 R CA 0.378 56.533 56.100 0.092 0.000 1.075 337 R CB -0.882 29.465 30.300 0.077 0.000 0.925 337 R HN 0.047 nan 8.270 nan 0.000 0.475 338 N N 2.117 120.860 118.700 0.071 0.000 2.381 338 N HA -0.057 4.683 4.740 -0.000 0.000 0.288 338 N C 0.457 176.020 175.510 0.088 0.000 1.346 338 N CA 0.139 53.231 53.050 0.069 0.000 0.970 338 N CB 0.290 38.805 38.487 0.047 0.000 1.351 338 N HN 0.127 nan 8.380 nan 0.000 0.488 339 R N 0.515 121.070 120.500 0.092 0.000 2.276 339 R HA -0.030 4.309 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 0.742 56.903 56.100 0.101 0.000 1.010 339 R CB 0.119 30.477 30.300 0.098 0.000 0.900 339 R HN 0.505 nan 8.270 nan 0.000 0.469 340 S N -0.220 115.537 115.700 0.095 0.000 2.631 340 S HA 0.229 4.699 4.470 -0.000 0.000 0.217 340 S C 0.682 175.334 174.600 0.087 0.000 0.958 340 S CA -0.362 57.892 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 0.267 123.145 122.820 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 -0.688 51.416 52.037 0.110 0.000 0.818 341 A CB 0.063 19.126 19.000 0.105 0.000 1.096 341 A HN 0.419 nan 8.150 nan 0.000 0.495 342 C N 1.173 120.583 119.300 0.183 0.000 2.403 342 C HA 0.020 4.480 4.460 -0.000 0.000 0.279 342 C C 1.044 176.245 174.990 0.351 0.000 1.269 342 C CA 0.671 59.846 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 0.574 120.670 119.914 0.304 0.000 2.540 343 V HA 0.490 4.610 4.120 -0.000 0.000 0.302 343 V C -0.195 176.040 176.094 0.236 0.000 1.035 343 V CA -0.518 61.955 62.300 0.289 0.000 0.873 343 V CB 1.729 33.720 31.823 0.280 0.000 0.992 343 V HN 0.345 nan 8.190 nan 0.000 0.428 344 R N 3.757 124.367 120.500 0.182 0.000 2.502 344 R HA 0.595 4.935 4.340 -0.000 0.000 0.300 344 R C -1.804 174.593 176.300 0.162 0.000 0.984 344 R CA -0.751 55.452 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 7.175 127.866 120.570 0.202 0.000 2.281 345 I HA 0.273 4.443 4.170 -0.000 0.000 0.293 345 I C -2.068 174.123 176.117 0.123 0.000 1.085 345 I CA -2.512 58.883 61.300 0.159 0.000 1.257 345 I CB 1.194 39.300 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 -0.077 63.084 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 1.138 62.445 61.300 0.011 0.000 1.370 347 I CB -0.043 37.964 38.000 0.012 0.000 1.420 347 I HN 0.491 nan 8.210 nan 0.000 0.540 348 T N 1.528 116.077 114.554 -0.007 0.000 3.144 348 T HA 0.339 4.689 4.350 -0.000 0.000 0.290 348 T C 0.991 175.668 174.700 -0.038 0.000 0.966 348 T CA 0.068 62.154 62.100 -0.024 0.000 0.907 348 T CB 0.463 69.317 68.868 -0.023 0.000 1.152 348 T HN 0.784 nan 8.240 nan 0.000 0.532 349 G N 2.843 111.636 108.800 -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 0.285 175.194 174.900 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 -1.265 172.787 174.600 -0.912 0.000 1.102 350 S CA -0.052 57.900 58.200 -0.413 0.000 1.066 350 S CB 2.390 65.517 63.200 -0.122 0.000 1.102 350 S HN 0.701 nan 8.310 nan 0.000 0.519 351 P HA 0.220 nan 4.420 nan 0.000 0.333 351 P C 0.863 178.023 177.300 -0.235 0.000 1.030 351 P CA 0.023 62.944 63.100 -0.298 0.000 1.400 351 P CB 0.591 32.169 31.700 -0.202 0.000 1.145 352 K N 0.825 121.090 120.400 -0.225 0.000 2.057 352 K HA 0.041 4.361 4.320 -0.000 0.000 0.206 352 K C 2.182 178.821 176.600 0.064 0.000 1.050 352 K CA 1.725 57.949 56.287 -0.106 0.000 0.935 352 K CB -0.544 32.003 32.500 0.079 0.000 0.715 352 K HN -0.010 nan 8.250 nan 0.000 0.439 353 A N 1.579 124.391 122.820 -0.014 0.000 2.119 353 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 353 A C 0.959 178.532 177.584 -0.018 0.000 1.153 353 A CA 0.479 52.509 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 0.006 nan 8.150 nan 0.000 0.458 354 K N 1.680 122.069 120.400 -0.018 0.000 2.412 354 K HA 0.177 4.497 4.320 -0.000 0.000 0.284 354 K C 0.203 176.802 176.600 -0.002 0.000 1.046 354 K CA 0.205 56.502 56.287 0.017 0.000 0.999 354 K CB -0.043 32.515 32.500 0.096 0.000 0.941 354 K HN 0.633 nan 8.250 nan 0.000 0.474 355 R N 3.339 123.838 120.500 -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 -1.131 54.957 56.100 -0.021 0.000 0.889 355 R CB 0.374 30.663 30.300 -0.019 0.000 1.241 355 R HN 0.361 nan 8.270 nan 0.000 0.463 356 L N -1.228 119.950 121.223 -0.075 0.000 2.375 356 L HA 0.657 4.997 4.340 -0.000 0.000 0.268 356 L C -0.420 176.421 176.870 -0.047 0.000 1.058 356 L CA -0.315 54.491 54.840 -0.058 0.000 0.803 356 L CB 1.400 43.368 42.059 -0.152 0.000 1.212 356 L HN 0.869 nan 8.230 nan 0.000 0.451 357 E N 1.888 122.068 120.200 -0.034 0.000 2.283 357 E HA 0.265 4.615 4.350 -0.000 0.000 0.258 357 E C -1.886 174.747 176.600 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 0.738 nan 8.360 nan 0.000 0.414 358 F N 5.446 125.347 119.950 -0.082 0.000 2.405 358 F HA 0.296 4.823 4.527 -0.000 0.000 0.358 358 F C 0.982 176.792 175.800 0.018 0.000 1.151 358 F CA -0.447 57.566 58.000 0.022 0.000 1.161 358 F CB 0.376 39.428 39.000 0.087 0.000 1.245 358 F HN 0.533 nan 8.300 nan 0.000 0.545 359 R N 1.671 122.142 120.500 -0.048 0.000 2.276 359 R HA -0.023 4.317 4.340 -0.000 0.000 0.196 359 R C 1.988 178.137 176.300 -0.251 0.000 0.961 359 R CA 0.614 56.668 56.100 -0.077 0.000 1.024 359 R CB 0.033 30.380 30.300 0.079 0.000 0.940 359 R HN 0.499 nan 8.270 nan 0.000 0.480 360 S N 1.239 116.626 115.700 -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 -0.426 0.000 1.027 360 S CA 0.652 58.554 58.200 -0.496 0.000 0.991 360 S CB -0.767 62.074 63.200 -0.599 0.000 0.823 360 S HN 0.201 nan 8.310 nan 0.000 0.469 361 P HA 0.175 nan 4.420 nan 0.000 0.270 361 P C -0.552 176.661 177.300 -0.146 0.000 1.227 361 P CA 0.076 63.056 63.100 -0.200 0.000 0.788 361 P CB 0.347 32.016 31.700 -0.051 0.000 0.926 362 D N -2.195 118.176 120.400 -0.048 0.000 2.614 362 D HA 0.309 4.949 4.640 -0.000 0.000 0.264 362 D C -0.246 176.094 176.300 0.068 0.000 1.092 362 D CA -0.714 53.277 54.000 -0.016 0.000 1.071 362 D CB 0.260 41.044 40.800 -0.027 0.000 1.443 362 D HN -0.034 nan 8.370 nan 0.000 0.528 363 S N -1.235 114.542 115.700 0.127 0.000 2.622 363 S HA 0.094 4.564 4.470 -0.000 0.000 0.236 363 S C 1.105 175.773 174.600 0.114 0.000 0.956 363 S CA 0.130 58.416 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 0.490 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 0.160 58.412 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 1.113 109.976 108.800 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 -1.091 173.882 174.900 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 0.307 5.047 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 -1.935 51.166 53.050 0.085 0.000 0.940 366 N CB 2.473 41.086 38.487 0.209 0.000 1.128 366 N HN 0.004 nan 8.380 nan 0.000 0.503 367 P HA -0.131 nan 4.420 nan 0.000 0.218 367 P C 0.803 177.521 177.300 -0.971 0.000 1.149 367 P CA 1.240 63.830 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 0.202 120.252 120.300 -0.417 0.000 2.145 368 Y HA -0.115 4.435 4.550 -0.000 0.000 0.286 368 Y C 2.789 178.533 175.900 -0.260 0.000 1.145 368 Y CA 0.892 58.807 58.100 -0.310 0.000 1.148 368 Y CB -1.275 37.062 38.460 -0.204 0.000 0.981 368 Y HN -0.208 nan 8.280 nan 0.000 0.507 369 L N -0.851 120.334 121.223 -0.064 0.000 2.109 369 L HA -0.139 4.201 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 0.863 55.627 54.840 -0.128 0.000 0.760 369 L CB -0.860 41.078 42.059 -0.202 0.000 0.910 369 L HN 0.229 nan 8.230 nan 0.000 0.437 370 A N 0.304 123.127 122.820 0.006 0.000 1.877 370 A HA -0.178 4.142 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 1.360 53.503 52.037 0.176 0.000 0.620 370 A CB -0.873 18.233 19.000 0.178 0.000 0.822 370 A HN 0.327 nan 8.150 nan 0.000 0.443 371 F N 0.285 120.201 119.950 -0.056 0.000 2.134 371 F HA -0.176 4.351 4.527 -0.000 0.000 0.299 371 F C 2.909 178.608 175.800 -0.169 0.000 1.097 371 F CA 0.830 58.645 58.000 -0.309 0.000 1.264 371 F CB -0.250 38.275 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 -0.191 4.279 4.470 -0.000 0.000 0.223 372 S C 2.245 176.991 174.600 0.243 0.000 1.032 372 S CA 1.069 59.358 58.200 0.149 0.000 1.005 372 S CB -0.522 62.703 63.200 0.042 0.000 0.867 372 S HN 0.384 nan 8.310 nan 0.000 0.449 373 A N 1.278 124.199 122.820 0.168 0.000 1.933 373 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 373 A C 2.136 179.823 177.584 0.172 0.000 1.175 373 A CA 1.407 53.416 52.037 -0.047 0.000 0.628 373 A CB -0.586 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 -0.916 118.861 119.600 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 1.326 56.836 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 0.084 121.544 121.223 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 2.370 178.832 176.300 0.269 0.000 1.062 376 M CA 1.631 57.029 55.300 0.163 0.000 1.099 376 M CB -1.559 31.052 32.600 0.018 0.000 1.394 376 M HN 0.295 nan 8.290 nan 0.000 0.426 377 A N 0.111 123.056 122.820 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 -0.166 0.000 1.181 377 A CA 1.703 53.742 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 -0.245 108.253 108.800 -0.503 0.000 2.408 378 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.217 378 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.217 378 G C 1.510 176.065 174.900 -0.574 0.000 1.150 378 G CA 0.898 45.318 45.100 -1.134 0.000 0.776 378 G HN 0.408 nan 8.290 nan 0.000 0.542 379 L N 0.326 121.375 121.223 -0.290 0.000 2.201 379 L HA -0.006 4.334 4.340 -0.000 0.000 0.212 379 L C 2.375 179.266 176.870 0.034 0.000 1.105 379 L CA 1.272 56.091 54.840 -0.034 0.000 0.775 379 L CB -0.246 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 2.065 178.381 176.300 0.027 0.000 0.963 380 D CA 1.090 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 -0.129 108.655 108.800 -0.028 0.000 2.459 381 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.213 381 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.213 381 G C 1.636 176.510 174.900 -0.043 0.000 1.155 381 G CA 0.131 45.200 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 0.012 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 0.957 62.296 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 1.415 57.694 56.287 -0.014 0.000 0.932 383 K CB -0.267 32.244 32.500 0.018 0.000 0.716 383 K HN 0.338 nan 8.250 nan 0.000 0.439 384 N N 1.354 120.008 118.700 -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 1.036 121.211 120.400 -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 -0.873 0.000 0.919 385 K CA 0.432 56.141 56.287 -0.963 0.000 0.800 385 K CB -1.467 30.674 32.500 -0.599 0.000 1.572 385 K HN 0.324 nan 8.250 nan 0.000 0.443 386 I N 2.517 122.754 120.570 -0.556 0.000 2.337 386 I HA 0.032 4.202 4.170 -0.000 0.000 0.291 386 I C 0.882 177.016 176.117 0.029 0.000 1.046 386 I CA -0.218 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 0.318 4.668 4.350 -0.000 0.000 0.284 387 E C -1.883 174.747 176.600 0.051 0.000 1.016 387 E CA -1.381 55.098 56.400 0.131 0.000 0.817 387 E CB 1.444 31.210 29.700 0.110 0.000 1.080 387 E HN 0.459 nan 8.360 nan 0.000 0.397 388 P HA 0.110 nan 4.420 nan 0.000 0.335 388 P C -0.502 176.837 177.300 0.065 0.000 1.388 388 P CA -0.091 63.051 63.100 0.070 0.000 0.859 388 P CB 0.622 32.391 31.700 0.115 0.000 2.107 389 Q N -1.159 118.688 119.800 0.077 0.000 2.445 389 Q HA 0.691 5.031 4.340 -0.000 0.000 0.281 389 Q C -0.705 175.293 176.000 -0.004 0.000 1.101 389 Q CA -1.298 54.523 55.803 0.029 0.000 0.833 389 Q CB 1.300 30.043 28.738 0.007 0.000 1.416 389 Q HN 0.415 nan 8.270 nan 0.000 0.451 390 A N 2.100 124.874 122.820 -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 -0.852 51.068 52.037 -0.196 0.000 0.758 390 A CB -0.666 18.236 19.000 -0.162 0.000 0.991 390 A HN 0.621 nan 8.150 nan 0.000 0.502 391 P HA 0.202 nan 4.420 nan 0.000 0.268 391 P C -0.727 176.260 177.300 -0.522 0.000 1.205 391 P CA 0.002 62.531 63.100 -0.952 0.000 0.771 391 P CB 0.790 31.441 31.700 -1.747 0.000 0.858 392 V N 2.987 122.706 119.914 -0.325 0.000 2.257 392 V HA 0.115 4.235 4.120 -0.000 0.000 0.269 392 V C 0.817 176.862 176.094 -0.083 0.000 1.040 392 V CA -0.089 62.112 62.300 -0.165 0.000 0.813 392 V CB 0.550 32.315 31.823 -0.097 0.000 1.065 392 V HN 0.436 nan 8.190 nan 0.000 0.457 393 D N 1.820 122.184 120.400 -0.060 0.000 2.289 393 D HA -0.007 4.633 4.640 -0.000 0.000 0.207 393 D C 1.077 177.388 176.300 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 -0.869 175.740 176.600 0.014 0.000 1.062 394 K CA -0.440 55.851 56.287 0.006 0.000 0.934 394 K CB 0.555 33.051 32.500 -0.007 0.000 1.027 394 K HN -0.212 nan 8.250 nan 0.000 0.478 395 D N 3.874 124.295 120.400 0.035 0.000 2.425 395 D HA -0.007 4.633 4.640 -0.000 0.000 0.247 395 D C 0.933 177.266 176.300 0.055 0.000 1.147 395 D CA 0.147 54.180 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 1.789 123.033 121.223 0.034 0.000 2.642 396 L HA -0.142 4.198 4.340 -0.000 0.000 0.236 396 L C 1.299 178.162 176.870 -0.011 0.000 1.169 396 L CA 0.756 55.593 54.840 -0.005 0.000 0.851 396 L CB -0.396 41.634 42.059 -0.049 0.000 0.968 396 L HN 0.591 nan 8.230 nan 0.000 0.453 397 Y N 0.731 121.035 120.300 0.007 0.000 2.201 397 Y HA -0.071 4.479 4.550 -0.000 0.000 0.292 397 Y C 1.766 177.668 175.900 0.003 0.000 1.119 397 Y CA 0.223 58.326 58.100 0.006 0.000 1.127 397 Y CB 0.373 38.836 38.460 0.004 0.000 1.019 397 Y HN 0.174 nan 8.280 nan 0.000 0.514 398 E N 2.000 122.311 120.200 0.185 0.000 1.858 398 E HA 0.268 4.618 4.350 -0.000 0.000 0.267 398 E C -1.222 175.417 176.600 0.065 0.000 1.215 398 E CA 0.242 56.702 56.400 0.100 0.000 0.952 398 E CB 0.452 30.191 29.700 0.064 0.000 1.058 398 E HN 0.288 nan 8.360 nan 0.000 0.407 399 L N 3.214 124.471 121.223 0.056 0.000 3.150 399 L HA 0.177 4.517 4.340 -0.000 0.000 0.231 399 L C -2.804 174.081 176.870 0.024 0.000 0.994 399 L CA -0.888 53.969 54.840 0.029 0.000 1.050 399 L CB 2.019 44.087 42.059 0.015 0.000 1.506 399 L HN 0.293 nan 8.230 nan 0.000 0.420 400 P HA 0.306 nan 4.420 nan 0.000 0.276 400 P C -2.465 174.837 177.300 0.002 0.000 1.253 400 P CA -1.332 61.775 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 0.995 178.290 177.300 -0.008 0.000 1.288 401 P CA 1.040 64.133 63.100 -0.011 0.000 0.751 401 P CB 0.031 31.728 31.700 -0.005 0.000 1.103 402 E N -0.523 119.674 120.200 -0.004 0.000 2.175 402 E HA -0.050 4.300 4.350 -0.000 0.000 0.195 402 E C 1.732 178.329 176.600 -0.005 0.000 0.934 402 E CA 0.102 56.501 56.400 -0.002 0.000 0.870 402 E CB 0.030 29.730 29.700 0.000 0.000 0.838 402 E HN 0.149 nan 8.360 nan 0.000 0.474 403 E N -0.063 120.132 120.200 -0.007 0.000 2.371 403 E HA -0.033 4.317 4.350 -0.000 0.000 0.194 403 E C 1.288 177.879 176.600 -0.015 0.000 1.012 403 E CA 0.584 56.978 56.400 -0.010 0.000 0.860 403 E CB 0.287 29.981 29.700 -0.010 0.000 0.811 403 E HN 0.200 nan 8.360 nan 0.000 0.502 404 A N 0.180 122.988 122.820 -0.019 0.000 2.195 404 A HA 0.323 4.643 4.320 -0.000 0.000 0.210 404 A C 1.981 179.547 177.584 -0.029 0.000 1.165 404 A CA 0.753 52.771 52.037 -0.032 0.000 0.806 404 A CB 0.147 19.117 19.000 -0.050 0.000 0.847 404 A HN 0.272 nan 8.150 nan 0.000 0.482 405 A N 0.098 122.907 122.820 -0.018 0.000 2.095 405 A HA 0.144 4.464 4.320 -0.000 0.000 0.212 405 A C 2.173 179.755 177.584 -0.003 0.000 1.162 405 A CA 1.298 53.329 52.037 -0.011 0.000 0.753 405 A CB -0.484 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 0.574 175.176 174.600 0.002 0.000 0.986 406 S CA -0.038 58.162 58.200 0.000 0.000 0.929 406 S CB -0.310 62.888 63.200 -0.002 0.000 0.769 406 S HN 0.228 nan 8.310 nan 0.000 0.529 407 I N 4.088 124.657 120.570 -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 -2.659 58.643 61.300 0.003 0.000 1.354 407 I CB -0.005 37.990 38.000 -0.008 0.000 1.413 407 I HN 0.040 nan 8.210 nan 0.000 0.513 408 P HA 0.135 nan 4.420 nan 0.000 0.271 408 P C -0.424 176.908 177.300 0.052 0.000 1.216 408 P CA -0.224 62.899 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 0.412 120.246 119.800 0.056 0.000 2.418 409 Q HA 0.477 4.817 4.340 -0.000 0.000 0.276 409 Q C 0.107 176.162 176.000 0.090 0.000 1.081 409 Q CA -0.619 55.228 55.803 0.073 0.000 0.864 409 Q CB 0.547 29.323 28.738 0.064 0.000 1.384 409 Q HN 0.453 nan 8.270 nan 0.000 0.467 410 T N -2.037 112.588 114.554 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 0.078 69.061 68.868 0.192 0.000 1.058 410 T HN 0.188 nan 8.240 nan 0.000 0.529 411 P HA 0.119 nan 4.420 nan 0.000 0.269 411 P C 1.112 178.436 177.300 0.041 0.000 1.211 411 P CA -0.183 62.941 63.100 0.040 0.000 0.781 411 P CB 0.291 31.986 31.700 -0.009 0.000 0.877 412 T N -3.104 111.440 114.554 -0.016 0.000 3.057 412 T HA 0.138 4.488 4.350 -0.000 0.000 0.254 412 T C 0.548 175.177 174.700 -0.118 0.000 1.094 412 T CA 0.425 62.534 62.100 0.014 0.000 1.088 412 T CB 0.045 68.932 68.868 0.032 0.000 0.934 412 T HN 0.327 nan 8.240 nan 0.000 0.497 413 Q N -0.669 118.907 119.800 -0.372 0.000 2.495 413 Q HA 0.602 4.942 4.340 -0.000 0.000 0.287 413 Q C 0.298 175.778 176.000 -0.867 0.000 1.078 413 Q CA -0.815 54.683 55.803 -0.508 0.000 0.793 413 Q CB 1.895 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 1.137 121.954 121.223 -0.676 0.000 2.083 414 L HA -0.106 4.234 4.340 -0.000 0.000 0.209 414 L C 1.690 178.434 176.870 -0.211 0.000 1.083 414 L CA 2.739 57.351 54.840 -0.380 0.000 0.752 414 L CB -0.709 41.340 42.059 -0.016 0.000 0.899 414 L HN 0.855 nan 8.230 nan 0.000 0.433 415 S N -1.677 113.925 115.700 -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 1.221 59.361 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 1.814 122.129 120.400 -0.141 0.000 2.084 416 D HA -0.063 4.577 4.640 -0.000 0.000 0.196 416 D C 2.413 178.674 176.300 -0.063 0.000 0.985 416 D CA 1.727 55.668 54.000 -0.098 0.000 0.826 416 D CB -0.703 40.028 40.800 -0.114 0.000 0.978 416 D HN 0.506 nan 8.370 nan 0.000 0.456 417 V N -0.301 119.558 119.914 -0.091 0.000 2.490 417 V HA -0.162 3.958 4.120 -0.000 0.000 0.250 417 V C 2.234 178.344 176.094 0.028 0.000 1.061 417 V CA 0.989 63.292 62.300 0.005 0.000 1.064 417 V CB -0.584 31.284 31.823 0.075 0.000 0.670 417 V HN 0.039 nan 8.190 nan 0.000 0.461 418 I N 1.262 121.832 120.570 -0.001 0.000 2.394 418 I HA -0.133 4.037 4.170 -0.000 0.000 0.251 418 I C 2.287 178.419 176.117 0.026 0.000 1.136 418 I CA 1.756 63.064 61.300 0.013 0.000 1.425 418 I CB -1.265 36.726 38.000 -0.015 0.000 1.079 418 I HN 0.373 nan 8.210 nan 0.000 0.425 419 D N 0.518 120.927 120.400 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 54.748 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 0.421 120.953 120.500 0.052 0.000 2.120 420 R HA -0.063 4.277 4.340 -0.000 0.000 0.234 420 R C 2.245 178.614 176.300 0.115 0.000 1.123 420 R CA 0.291 56.435 56.100 0.074 0.000 0.975 420 R CB -0.952 29.389 30.300 0.068 0.000 0.866 420 R HN 0.261 nan 8.270 nan 0.000 0.446 421 L N 1.387 122.679 121.223 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 -0.651 119.635 120.200 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 1.192 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 -0.035 122.908 122.820 0.206 0.000 2.192 423 A HA 0.048 4.368 4.320 -0.000 0.000 0.208 423 A C 0.730 178.373 177.584 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 0.152 4.792 4.640 -0.000 0.000 0.280 424 D C 0.208 176.678 176.300 0.284 0.000 1.197 424 D CA -0.267 53.840 54.000 0.179 0.000 0.967 424 D CB -0.238 40.666 40.800 0.173 0.000 0.987 424 D HN 0.590 nan 8.370 nan 0.000 0.508 425 H N 0.598 119.713 119.070 0.076 0.000 3.007 425 H HA 0.225 4.781 4.556 -0.000 0.000 0.251 425 H C 0.764 175.972 175.328 -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 1.943 122.061 120.200 -0.137 0.000 2.106 426 E HA -0.185 4.165 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 1.573 57.910 56.400 -0.106 0.000 0.806 426 E CB -0.259 29.418 29.700 -0.039 0.000 0.750 426 E HN 0.670 nan 8.360 nan 0.000 0.458 427 Y N -0.908 119.261 120.300 -0.219 0.000 2.315 427 Y HA -0.139 4.411 4.550 -0.000 0.000 0.288 427 Y C 1.761 177.530 175.900 -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 -0.375 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 -0.928 0.000 2.072 428 L HA -0.098 4.242 4.340 -0.000 0.000 0.205 428 L C 2.611 179.308 176.870 -0.288 0.000 1.079 428 L CA 2.302 56.649 54.840 -0.821 0.000 0.752 428 L CB -1.506 39.886 42.059 -1.112 0.000 0.906 428 L HN 0.603 nan 8.230 nan 0.000 0.436 429 T N -3.670 110.770 114.554 -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 61.826 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 1.495 177.798 176.600 -0.496 0.000 1.030 430 E CA 0.875 57.112 56.400 -0.272 0.000 0.934 430 E CB 0.185 29.732 29.700 -0.254 0.000 0.943 430 E HN 0.497 nan 8.360 nan 0.000 0.444 431 G N 2.278 110.847 108.800 -0.386 0.000 2.200 431 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.267 431 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.267 431 G C 0.949 175.728 174.900 -0.201 0.000 0.993 431 G CA 0.868 45.778 45.100 -0.317 0.000 0.701 431 G HN 1.221 nan 8.290 nan 0.000 0.524 432 G N -2.487 106.206 108.800 -0.180 0.000 2.160 432 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.251 432 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.251 432 G C 1.249 176.056 174.900 -0.154 0.000 1.008 432 G CA 1.075 46.099 45.100 -0.126 0.000 0.724 432 G HN 1.436 nan 8.290 nan 0.000 0.514 433 V N -1.141 118.657 119.914 -0.194 0.000 2.270 433 V HA 0.161 4.281 4.120 -0.000 0.000 0.245 433 V C 1.359 177.278 176.094 -0.292 0.000 1.043 433 V CA 1.769 63.943 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 0.335 nan 8.190 nan 0.000 0.447 434 F N 0.363 120.151 119.950 -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 -0.712 57.128 58.000 -0.267 0.000 0.987 434 F CB 1.543 40.336 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 -0.883 61.212 62.100 -0.009 0.000 1.041 435 T CB 1.103 69.944 68.868 -0.046 0.000 1.028 435 T HN 0.449 nan 8.240 nan 0.000 0.511 436 N N 1.078 119.802 118.700 0.039 0.000 2.104 436 N HA -0.144 4.596 4.740 -0.000 0.000 0.190 436 N C 1.500 177.030 175.510 0.033 0.000 1.024 436 N CA 1.726 54.804 53.050 0.047 0.000 0.853 436 N CB -0.628 37.909 38.487 0.084 0.000 1.008 436 N HN 0.920 nan 8.380 nan 0.000 0.424 437 D N 0.510 120.935 120.400 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 -0.616 120.041 120.570 0.145 0.000 2.286 439 I HA -0.271 3.899 4.170 -0.000 0.000 0.248 439 I C 2.350 178.545 176.117 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 37.584 38.000 -0.135 0.000 1.065 439 I HN 0.361 nan 8.210 nan 0.000 0.418 440 E N 0.167 120.417 120.200 0.083 0.000 2.106 440 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 440 E C 2.116 178.807 176.600 0.151 0.000 0.984 440 E CA 1.730 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 0.730 115.402 114.554 0.197 0.000 2.737 441 T HA -0.183 4.167 4.350 -0.000 0.000 0.265 441 T C 1.270 176.158 174.700 0.313 0.000 1.038 441 T CA 0.861 63.107 62.100 0.243 0.000 1.144 441 T CB -0.336 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 1.721 123.095 121.300 0.123 0.000 2.355 442 W HA -0.112 4.548 4.660 -0.000 0.000 0.309 442 W C 1.860 178.414 176.519 0.058 0.000 1.206 442 W CA 0.991 58.388 57.345 0.087 0.000 1.284 442 W CB -0.450 29.053 29.460 0.071 0.000 1.145 442 W HN 0.230 nan 8.180 nan 0.000 0.502 443 I N 0.691 121.390 120.570 0.215 0.000 2.286 443 I HA -0.346 3.824 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 1.575 62.920 61.300 0.075 0.000 1.392 443 I CB -0.699 37.349 38.000 0.079 0.000 1.065 443 I HN -0.163 nan 8.210 nan 0.000 0.418 444 S N 0.632 116.380 115.700 0.079 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 -0.528 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 2.787 122.688 119.950 -0.082 0.000 2.095 445 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 445 F C 2.240 177.915 175.800 -0.207 0.000 1.104 445 F CA 1.435 59.353 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 -0.013 nan 8.300 nan 0.000 0.475 446 K N 0.412 120.802 120.400 -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 1.545 57.756 56.287 -0.127 0.000 0.931 446 K CB -0.622 31.719 32.500 -0.265 0.000 0.714 446 K HN 0.352 nan 8.250 nan 0.000 0.440 447 R N 0.846 121.292 120.500 -0.091 0.000 2.066 447 R HA -0.075 4.265 4.340 -0.000 0.000 0.232 447 R C 2.317 178.557 176.300 -0.099 0.000 1.131 447 R CA 1.343 57.397 56.100 -0.078 0.000 0.955 447 R CB -0.090 30.181 30.300 -0.050 0.000 0.851 447 R HN 0.348 nan 8.270 nan 0.000 0.432 448 E N -0.075 120.047 120.200 -0.130 0.000 2.112 448 E HA -0.046 4.304 4.350 -0.000 0.000 0.190 448 E C 1.339 177.809 176.600 -0.216 0.000 0.979 448 E CA 0.645 56.951 56.400 -0.156 0.000 0.814 448 E CB 0.146 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 0.405 118.912 118.700 -0.322 0.000 2.356 449 N HA 0.002 4.742 4.740 -0.000 0.000 0.178 449 N C 0.569 175.953 175.510 -0.210 0.000 1.075 449 N CA 0.558 53.388 53.050 -0.365 0.000 0.889 449 N CB 0.601 38.624 38.487 -0.773 0.000 0.999 449 N HN 0.197 nan 8.380 nan 0.000 0.464 450 E N 0.199 120.308 120.200 -0.150 0.000 2.676 450 E HA 0.062 4.412 4.350 -0.000 0.000 0.222 450 E C 0.489 177.047 176.600 -0.071 0.000 0.968 450 E CA -0.196 56.149 56.400 -0.092 0.000 1.090 450 E CB 0.848 30.509 29.700 -0.064 0.000 1.066 450 E HN 0.088 nan 8.360 nan 0.000 0.496 451 E N 1.108 121.275 120.200 -0.055 0.000 2.790 451 E HA -0.293 4.056 4.350 -0.000 0.000 0.259 451 E C -1.157 175.418 176.600 -0.041 0.000 1.064 451 E CA 2.416 58.788 56.400 -0.046 0.000 1.581 451 E CB -1.113 28.556 29.700 -0.052 0.000 1.438 451 E HN 0.255 nan 8.360 nan 0.000 0.414 452 P HA -0.114 nan 4.420 nan 0.000 0.215 452 P C 1.807 179.087 177.300 -0.033 0.000 1.153 452 P CA 1.767 64.837 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 -0.304 119.590 119.914 -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 64.400 62.300 -0.017 0.000 1.035 453 V CB -1.386 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 0.704 119.406 118.700 0.003 0.000 2.223 454 N HA -0.143 4.597 4.740 -0.000 0.000 0.185 454 N C 1.640 177.161 175.510 0.019 0.000 1.016 454 N CA 1.745 54.803 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 -2.930 117.647 120.570 0.011 0.000 3.059 455 I HA 0.123 4.293 4.170 -0.000 0.000 0.270 455 I C -0.078 176.061 176.117 0.037 0.000 1.238 455 I CA 0.249 61.559 61.300 0.017 0.000 1.478 455 I CB -0.038 37.965 38.000 0.004 0.000 1.097 455 I HN -0.099 nan 8.210 nan 0.000 0.455 456 R N 2.685 123.211 120.500 0.045 0.000 2.221 456 R HA 0.423 4.763 4.340 -0.000 0.000 0.327 456 R C -2.305 174.066 176.300 0.118 0.000 1.033 456 R CA -1.760 54.382 56.100 0.069 0.000 0.887 456 R CB 0.402 30.728 30.300 0.043 0.000 1.057 456 R HN 0.062 nan 8.270 nan 0.000 0.455 457 P HA -0.075 nan 4.420 nan 0.000 0.265 457 P C -0.824 176.667 177.300 0.318 0.000 1.193 457 P CA 0.145 63.401 63.100 0.260 0.000 0.765 457 P CB 0.412 32.334 31.700 0.369 0.000 0.823 458 H N 4.564 123.768 119.070 0.223 0.000 2.582 458 H HA 0.152 4.708 4.556 -0.000 0.000 0.345 458 H C -1.409 174.114 175.328 0.326 0.000 1.104 458 H CA -1.613 54.562 56.048 0.211 0.000 1.390 458 H CB 0.898 30.757 29.762 0.162 0.000 1.461 458 H HN 0.335 nan 8.280 nan 0.000 0.551 459 P HA -0.215 nan 4.420 nan 0.000 0.217 459 P C 0.687 178.288 177.300 0.501 0.000 1.148 459 P CA 1.204 64.496 63.100 0.320 0.000 0.828 459 P CB -0.032 31.727 31.700 0.099 0.000 0.783 460 Y N 0.621 121.232 120.300 0.517 0.000 2.497 460 Y HA -0.112 4.438 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 1.128 59.369 58.100 0.235 0.000 1.285 460 Y CB -0.505 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 -1.225 119.102 120.200 0.212 0.000 2.204 461 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 461 E C 1.628 178.138 176.600 -0.150 0.000 0.989 461 E CA 0.988 57.402 56.400 0.023 0.000 0.824 461 E CB -0.262 29.539 29.700 0.169 0.000 0.756 461 E HN 0.469 nan 8.360 nan 0.000 0.477 462 F N 0.571 120.543 119.950 0.036 0.000 2.293 462 F HA -0.042 4.485 4.527 -0.000 0.000 0.297 462 F C 2.376 178.143 175.800 -0.055 0.000 1.089 462 F CA 0.740 58.777 58.000 0.062 0.000 1.377 462 F CB -0.173 38.874 39.000 0.078 0.000 1.051 462 F HN 0.014 nan 8.300 nan 0.000 0.511 463 A N -0.128 122.650 122.820 -0.070 0.000 1.898 463 A HA -0.100 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 -2.251 118.603 121.223 -0.616 0.000 2.131 464 L HA -0.000 4.340 4.340 -0.000 0.000 0.206 464 L C 1.605 178.063 176.870 -0.688 0.000 1.087 464 L CA 1.630 55.980 54.840 -0.817 0.000 0.767 464 L CB -0.812 40.410 42.059 -1.395 0.000 0.917 464 L HN 0.558 nan 8.230 nan 0.000 0.441 465 Y N -4.586 115.646 120.300 -0.112 0.000 2.527 465 Y HA 0.124 4.674 4.550 -0.000 0.000 0.247 465 Y C 1.868 177.714 175.900 -0.090 0.000 1.138 465 Y CA -1.183 56.851 58.100 -0.111 0.000 1.228 465 Y CB -0.939 37.423 38.460 -0.162 0.000 1.252 465 Y HN 0.021 nan 8.280 nan 0.000 0.531 466 Y N 1.854 122.136 120.300 -0.030 0.000 2.207 466 Y HA -0.219 4.331 4.550 -0.000 0.000 0.287 466 Y C 1.069 176.980 175.900 0.019 0.000 1.156 466 Y CA 1.884 59.985 58.100 0.002 0.000 1.182 466 Y CB 0.054 38.561 38.460 0.078 0.000 0.979 466 Y HN 0.031 nan 8.280 nan 0.000 0.521 467 D N 0.160 120.647 120.400 0.146 0.000 2.328 467 D HA 0.023 4.663 4.640 -0.000 0.000 0.226 467 D C 0.957 177.269 176.300 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 40.122 40.800 0.103 0.000 0.912 467 D HN 0.264 nan 8.370 nan 0.000 0.521 501 S N 1.219 116.913 115.700 -0.010 0.000 2.580 501 S HA 0.376 4.846 4.470 -0.000 0.000 0.266 501 S C -0.597 173.998 174.600 -0.008 0.000 1.354 501 S CA -0.076 58.118 58.200 -0.010 0.000 1.008 501 S CB 1.891 65.083 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 1.540 64.639 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 1.396 110.118 108.800 -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 1.712 46.770 45.100 -0.071 0.000 2.356 503 G HN 0.388 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 0.926 176.106 175.510 -0.549 0.000 0.637 504 N CA 2.492 55.258 53.050 -0.473 0.000 0.828 504 N CB -0.277 38.073 38.487 -0.227 0.000 0.846 504 N HN 0.881 nan 8.380 nan 0.000 1.221 602 E N 0.994 121.205 120.200 0.019 0.000 2.441 602 E HA 0.420 4.770 4.350 -0.000 0.000 0.207 602 E C 0.512 177.107 176.600 -0.008 0.000 0.803 602 E CA -0.029 56.374 56.400 0.004 0.000 1.240 602 E CB 0.242 29.940 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