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 3bxx_1_C DATA FIRST_RESID 6 DATA SEQUENCE ETVCVTGASG FIGSWLVMRL LERGYTVRAT VRDPTNVKKV KHLLDLPKAE DATA SEQUENCE THLTLWKADL ADEGSFDEAI KGCTGVFHVA TPMDFESKDP ENEVIKPTIE DATA SEQUENCE GMLGIMKSCA AAKTVRRLVF TSSAGTVNIQ EHQLPVYDES CWSDMEFCRA DATA SEQUENCE KKMTAWMYFV SKTLAEQAAW KYAKENNIDF ITIIPTLVVG PFIMSSMPPS DATA SEQUENCE LITALSPITG NEAHYSIIRQ GQFVHLDDLC NAHIYLFENP KAEGRYICSS DATA SEQUENCE HDCIILDLAK MLREKYPEYN IPTEFKGVDE NLKSVCFSSK KLTDLGFEFK DATA SEQUENCE YSLEDMFTGA VDTCRAKGLL PPSH 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.685 176.600 0.142 0.000 1.382 6 E CA 0.000 56.425 56.400 0.042 0.000 0.976 6 E CB 0.000 29.725 29.700 0.041 0.000 0.812 7 T N 1.276 115.924 114.554 0.157 0.000 2.797 7 T HA 0.605 4.957 4.350 0.002 0.000 0.279 7 T C -0.260 174.523 174.700 0.138 0.000 0.991 7 T CA -0.602 61.594 62.100 0.160 0.000 0.979 7 T CB 1.278 70.203 68.868 0.096 0.000 0.943 7 T HN 0.627 nan 8.240 nan 0.000 0.444 8 V N -0.300 119.694 119.914 0.133 0.000 2.962 8 V HA 0.781 4.902 4.120 0.002 0.000 0.313 8 V C -0.230 175.864 176.094 0.000 0.000 1.099 8 V CA -1.118 61.182 62.300 -0.000 0.000 0.971 8 V CB 1.413 33.166 31.823 -0.118 0.000 1.028 8 V HN 1.000 nan 8.190 nan 0.000 0.430 9 C N 2.662 121.922 119.300 -0.067 0.000 2.366 9 C HA 0.874 5.335 4.460 0.002 0.000 0.345 9 C C -0.063 174.969 174.990 0.071 0.000 1.209 9 C CA 0.072 59.081 59.018 -0.014 0.000 2.050 9 C CB 0.809 28.512 27.740 -0.062 0.000 2.359 9 C HN 0.914 nan 8.230 nan 0.000 0.527 10 V N 5.509 125.497 119.914 0.124 0.000 2.595 10 V HA 0.254 4.375 4.120 0.002 0.000 0.269 10 V C 0.392 176.578 176.094 0.154 0.000 0.982 10 V CA -0.340 62.057 62.300 0.162 0.000 0.873 10 V CB 1.376 33.264 31.823 0.109 0.000 1.051 10 V HN 1.037 nan 8.190 nan 0.000 0.466 11 T N 0.516 115.181 114.554 0.185 0.000 2.918 11 T HA 0.493 4.844 4.350 0.002 0.000 0.302 11 T C 1.217 176.041 174.700 0.205 0.000 1.045 11 T CA 0.703 62.954 62.100 0.251 0.000 1.114 11 T CB 1.389 70.423 68.868 0.277 0.000 0.965 11 T HN 2.023 nan 8.240 nan 0.000 0.540 12 G N 1.493 110.428 108.800 0.225 0.000 2.305 12 G HA2 -0.111 3.850 3.960 0.002 0.000 0.287 12 G HA3 -0.111 3.850 3.960 0.002 0.000 0.287 12 G C 1.073 176.039 174.900 0.109 0.000 1.036 12 G CA 0.254 45.446 45.100 0.153 0.000 0.887 12 G HN 1.618 nan 8.290 nan 0.000 0.505 13 A N 0.082 122.968 122.820 0.110 0.000 2.042 13 A HA 0.009 4.331 4.320 0.002 0.000 0.222 13 A C 2.711 180.352 177.584 0.094 0.000 1.167 13 A CA 2.662 54.749 52.037 0.083 0.000 0.649 13 A CB -0.653 18.396 19.000 0.081 0.000 0.809 13 A HN 1.837 nan 8.150 nan 0.000 0.457 14 S N -0.273 115.483 115.700 0.093 0.000 2.423 14 S HA 0.167 4.639 4.470 0.002 0.000 0.231 14 S C 1.380 176.113 174.600 0.222 0.000 1.014 14 S CA 0.560 58.835 58.200 0.124 0.000 0.965 14 S CB -1.105 62.139 63.200 0.073 0.000 0.785 14 S HN 0.818 nan 8.310 nan 0.000 0.495 15 G N 0.355 109.243 108.800 0.146 0.000 2.647 15 G HA2 0.315 4.276 3.960 0.002 0.000 0.271 15 G HA3 0.315 4.276 3.960 0.002 0.000 0.271 15 G C 0.350 175.356 174.900 0.178 0.000 1.300 15 G CA -0.192 44.989 45.100 0.135 0.000 0.997 15 G HN 0.166 nan 8.290 nan 0.000 0.533 16 F N -0.187 119.733 119.950 -0.050 0.000 2.065 16 F HA -0.130 4.397 4.527 0.002 0.000 0.298 16 F C 2.383 178.164 175.800 -0.033 0.000 1.112 16 F CA 1.505 59.455 58.000 -0.084 0.000 1.212 16 F CB -0.199 38.697 39.000 -0.174 0.000 0.975 16 F HN 0.221 nan 8.300 nan 0.000 0.476 17 I N -0.759 119.740 120.570 -0.117 0.000 2.260 17 I HA -0.070 4.101 4.170 0.002 0.000 0.237 17 I C 2.789 178.819 176.117 -0.145 0.000 1.075 17 I CA 1.095 62.235 61.300 -0.267 0.000 1.376 17 I CB -1.620 36.241 38.000 -0.232 0.000 1.107 17 I HN 0.196 nan 8.210 nan 0.000 0.420 18 G N 1.462 110.209 108.800 -0.088 0.000 2.597 18 G HA2 -0.389 3.573 3.960 0.002 0.000 0.222 18 G HA3 -0.389 3.573 3.960 0.002 0.000 0.222 18 G C 1.798 176.699 174.900 0.001 0.000 1.135 18 G CA 1.834 46.904 45.100 -0.051 0.000 0.759 18 G HN 0.532 nan 8.290 nan 0.000 0.595 19 S N -1.107 114.645 115.700 0.086 0.000 2.345 19 S HA -0.116 4.356 4.470 0.002 0.000 0.219 19 S C 2.071 176.739 174.600 0.113 0.000 1.031 19 S CA 1.258 59.550 58.200 0.153 0.000 0.984 19 S CB -0.848 62.551 63.200 0.331 0.000 0.874 19 S HN 0.551 nan 8.310 nan 0.000 0.451 20 W N 1.719 122.967 121.300 -0.087 0.000 2.305 20 W HA -0.180 4.483 4.660 0.005 0.000 0.308 20 W C 2.099 178.524 176.519 -0.157 0.000 1.226 20 W CA 1.562 58.832 57.345 -0.126 0.000 1.253 20 W CB -0.577 28.761 29.460 -0.204 0.000 1.146 20 W HN 0.425 nan 8.180 nan 0.000 0.507 21 L N 0.317 121.522 121.223 -0.030 0.000 2.083 21 L HA -0.185 4.157 4.340 0.002 0.000 0.209 21 L C 2.351 179.093 176.870 -0.214 0.000 1.083 21 L CA 1.692 56.403 54.840 -0.215 0.000 0.752 21 L CB -1.248 40.573 42.059 -0.397 0.000 0.899 21 L HN -0.221 nan 8.230 nan 0.000 0.433 22 V N -0.619 119.218 119.914 -0.128 0.000 2.358 22 V HA -0.318 3.804 4.120 0.002 0.000 0.246 22 V C 2.553 178.591 176.094 -0.093 0.000 1.047 22 V CA 1.984 64.235 62.300 -0.082 0.000 1.035 22 V CB -0.325 31.489 31.823 -0.015 0.000 0.658 22 V HN 0.580 nan 8.190 nan 0.000 0.452 23 M N -0.649 118.870 119.600 -0.135 0.000 2.080 23 M HA -0.218 4.263 4.480 0.002 0.000 0.260 23 M C 2.396 178.577 176.300 -0.198 0.000 1.068 23 M CA 1.945 57.124 55.300 -0.201 0.000 1.109 23 M CB -0.255 32.123 32.600 -0.369 0.000 1.342 23 M HN 0.143 nan 8.290 nan 0.000 0.405 24 R N 0.156 120.527 120.500 -0.215 0.000 2.115 24 R HA -0.034 4.307 4.340 0.002 0.000 0.230 24 R C 2.088 178.344 176.300 -0.074 0.000 1.111 24 R CA 1.141 57.156 56.100 -0.141 0.000 0.976 24 R CB -0.663 29.579 30.300 -0.098 0.000 0.870 24 R HN 0.472 nan 8.270 nan 0.000 0.445 25 L N 0.304 121.464 121.223 -0.105 0.000 2.023 25 L HA -0.121 4.220 4.340 0.002 0.000 0.205 25 L C 2.466 179.395 176.870 0.098 0.000 1.073 25 L CA 0.955 55.758 54.840 -0.061 0.000 0.745 25 L CB -0.505 41.451 42.059 -0.171 0.000 0.900 25 L HN 0.081 nan 8.230 nan 0.000 0.435 26 L N -0.313 120.931 121.223 0.036 0.000 1.971 26 L HA -0.291 4.050 4.340 0.002 0.000 0.215 26 L C 2.536 179.405 176.870 -0.002 0.000 1.072 26 L CA 1.594 56.450 54.840 0.026 0.000 0.758 26 L CB -0.646 41.417 42.059 0.006 0.000 0.889 26 L HN 0.295 nan 8.230 nan 0.000 0.433 27 E N -0.374 119.813 120.200 -0.021 0.000 2.233 27 E HA -0.273 4.079 4.350 0.002 0.000 0.199 27 E C 1.861 178.464 176.600 0.005 0.000 1.004 27 E CA 1.009 57.393 56.400 -0.027 0.000 0.819 27 E CB -0.022 29.646 29.700 -0.053 0.000 0.738 27 E HN 0.239 nan 8.360 nan 0.000 0.478 28 R N -0.759 119.777 120.500 0.059 0.000 2.480 28 R HA 0.075 4.416 4.340 0.002 0.000 0.277 28 R C 0.633 176.982 176.300 0.081 0.000 1.008 28 R CA 0.607 56.771 56.100 0.107 0.000 1.090 28 R CB 0.147 30.579 30.300 0.220 0.000 1.234 28 R HN 0.190 nan 8.270 nan 0.000 0.549 29 G N 0.206 109.000 108.800 -0.009 0.000 2.203 29 G HA2 -0.349 3.612 3.960 0.002 0.000 0.263 29 G HA3 -0.349 3.612 3.960 0.002 0.000 0.263 29 G C -0.262 174.570 174.900 -0.114 0.000 1.012 29 G CA 0.524 45.547 45.100 -0.129 0.000 0.749 29 G HN 0.348 nan 8.290 nan 0.000 0.512 30 Y N 0.073 120.344 120.300 -0.050 0.000 2.296 30 Y HA 0.512 5.063 4.550 0.001 0.000 0.343 30 Y C 1.410 177.313 175.900 0.004 0.000 1.292 30 Y CA 0.616 58.727 58.100 0.019 0.000 1.490 30 Y CB 0.918 39.426 38.460 0.079 0.000 1.359 30 Y HN 0.054 nan 8.280 nan 0.000 0.599 31 T N 2.087 116.805 114.554 0.274 0.000 2.792 31 T HA 0.562 4.914 4.350 0.002 0.000 0.280 31 T C -1.145 173.700 174.700 0.241 0.000 0.990 31 T CA -0.636 61.645 62.100 0.302 0.000 0.960 31 T CB 0.628 69.676 68.868 0.300 0.000 0.939 31 T HN 0.300 nan 8.240 nan 0.000 0.439 32 V N 4.513 124.549 119.914 0.205 0.000 2.555 32 V HA 0.548 4.670 4.120 0.002 0.000 0.302 32 V C -0.050 176.146 176.094 0.169 0.000 1.038 32 V CA -1.109 61.288 62.300 0.163 0.000 0.887 32 V CB 1.885 33.784 31.823 0.127 0.000 0.991 32 V HN 0.734 nan 8.190 nan 0.000 0.434 33 R N 2.964 123.547 120.500 0.138 0.000 2.272 33 R HA 0.709 5.051 4.340 0.002 0.000 0.323 33 R C -0.306 176.098 176.300 0.174 0.000 1.002 33 R CA -0.297 55.899 56.100 0.159 0.000 0.900 33 R CB 1.677 31.927 30.300 -0.083 0.000 1.151 33 R HN 0.816 nan 8.270 nan 0.000 0.507 34 A N 2.001 124.979 122.820 0.264 0.000 2.310 34 A HA 0.406 4.727 4.320 0.002 0.000 0.299 34 A C 0.345 178.094 177.584 0.274 0.000 1.147 34 A CA -0.511 51.652 52.037 0.210 0.000 0.818 34 A CB 0.993 20.081 19.000 0.146 0.000 1.096 34 A HN 0.624 nan 8.150 nan 0.000 0.495 35 T N 0.159 114.858 114.554 0.241 0.000 2.771 35 T HA 0.598 4.950 4.350 0.002 0.000 0.281 35 T C -0.147 174.654 174.700 0.168 0.000 0.982 35 T CA -0.179 62.068 62.100 0.245 0.000 0.978 35 T CB 0.363 69.422 68.868 0.318 0.000 0.930 35 T HN 1.507 nan 8.240 nan 0.000 0.447 36 V N 2.438 122.414 119.914 0.104 0.000 2.994 36 V HA 0.628 4.749 4.120 0.002 0.000 0.318 36 V C 1.187 177.296 176.094 0.025 0.000 1.085 36 V CA -1.290 61.044 62.300 0.056 0.000 0.998 36 V CB 1.629 33.461 31.823 0.014 0.000 1.063 36 V HN 0.916 nan 8.190 nan 0.000 0.447 37 R N -0.115 120.393 120.500 0.014 0.000 2.210 37 R HA 0.181 4.522 4.340 0.002 0.000 0.203 37 R C -0.278 176.005 176.300 -0.029 0.000 1.010 37 R CA 0.935 57.027 56.100 -0.013 0.000 1.008 37 R CB 0.256 30.552 30.300 -0.006 0.000 0.923 37 R HN 0.937 nan 8.270 nan 0.000 0.469 38 D N -0.717 119.667 120.400 -0.028 0.000 2.319 38 D HA 0.099 4.740 4.640 0.002 0.000 0.237 38 D C -2.197 174.081 176.300 -0.038 0.000 1.353 38 D CA -1.772 52.207 54.000 -0.035 0.000 0.992 38 D CB 1.752 42.530 40.800 -0.037 0.000 1.368 38 D HN -0.153 nan 8.370 nan 0.000 0.564 39 P HA -0.007 nan 4.420 nan 0.000 0.241 39 P C 1.032 178.301 177.300 -0.053 0.000 1.191 39 P CA 0.570 63.636 63.100 -0.055 0.000 0.771 39 P CB 0.041 31.696 31.700 -0.076 0.000 0.929 40 T N -4.951 109.576 114.554 -0.045 0.000 3.113 40 T HA 0.026 4.378 4.350 0.002 0.000 0.256 40 T C 0.955 175.637 174.700 -0.030 0.000 1.131 40 T CA -0.172 61.905 62.100 -0.038 0.000 1.074 40 T CB -0.858 67.990 68.868 -0.033 0.000 0.944 40 T HN -0.107 nan 8.240 nan 0.000 0.516 41 N N 1.848 120.529 118.700 -0.030 0.000 2.399 41 N HA 0.125 4.866 4.740 0.002 0.000 0.259 41 N C 1.153 176.651 175.510 -0.020 0.000 1.160 41 N CA -0.099 52.937 53.050 -0.023 0.000 0.946 41 N CB 1.109 39.581 38.487 -0.025 0.000 1.156 41 N HN 0.027 nan 8.380 nan 0.000 0.489 42 V N 4.579 124.486 119.914 -0.012 0.000 2.343 42 V HA -0.219 3.902 4.120 0.002 0.000 0.247 42 V C 2.327 178.426 176.094 0.010 0.000 1.051 42 V CA 1.357 63.652 62.300 -0.008 0.000 1.036 42 V CB -0.280 31.544 31.823 0.002 0.000 0.654 42 V HN 0.634 nan 8.190 nan 0.000 0.451 43 K N 0.194 120.611 120.400 0.028 0.000 2.089 43 K HA -0.212 4.109 4.320 0.002 0.000 0.210 43 K C 2.156 178.813 176.600 0.095 0.000 1.048 43 K CA 1.351 57.678 56.287 0.067 0.000 0.926 43 K CB -0.337 32.191 32.500 0.047 0.000 0.714 43 K HN 0.397 nan 8.250 nan 0.000 0.448 44 K N 0.369 120.788 120.400 0.032 0.000 2.062 44 K HA -0.060 4.262 4.320 0.002 0.000 0.205 44 K C 2.186 178.707 176.600 -0.131 0.000 1.051 44 K CA 1.298 57.592 56.287 0.012 0.000 0.941 44 K CB -0.257 32.238 32.500 -0.008 0.000 0.719 44 K HN 0.230 nan 8.250 nan 0.000 0.440 45 V N -1.859 117.970 119.914 -0.141 0.000 3.621 45 V HA 0.158 4.280 4.120 0.002 0.000 0.263 45 V C 2.250 178.205 176.094 -0.230 0.000 1.272 45 V CA 0.351 62.527 62.300 -0.207 0.000 1.080 45 V CB -0.026 31.730 31.823 -0.112 0.000 0.816 45 V HN 0.043 nan 8.190 nan 0.000 0.451 46 K N 1.657 121.978 120.400 -0.131 0.000 2.009 46 K HA -0.276 4.045 4.320 0.002 0.000 0.210 46 K C 2.372 178.954 176.600 -0.031 0.000 1.049 46 K CA 2.347 58.608 56.287 -0.043 0.000 0.929 46 K CB -0.548 31.975 32.500 0.038 0.000 0.714 46 K HN 0.862 nan 8.250 nan 0.000 0.440 47 H N 0.209 119.297 119.070 0.031 0.000 2.456 47 H HA -0.097 4.460 4.556 0.001 0.000 0.296 47 H C 1.993 177.335 175.328 0.023 0.000 1.079 47 H CA 1.138 57.206 56.048 0.035 0.000 1.322 47 H CB -0.399 29.401 29.762 0.064 0.000 1.388 47 H HN 0.267 nan 8.280 nan 0.000 0.538 48 L N 0.616 121.692 121.223 -0.244 0.000 2.217 48 L HA -0.037 4.304 4.340 0.002 0.000 0.211 48 L C 2.525 179.366 176.870 -0.048 0.000 1.107 48 L CA 0.467 55.242 54.840 -0.109 0.000 0.783 48 L CB -0.116 41.858 42.059 -0.142 0.000 0.919 48 L HN 0.230 nan 8.230 nan 0.000 0.442 49 L N -0.799 120.392 121.223 -0.052 0.000 2.446 49 L HA -0.041 4.300 4.340 0.002 0.000 0.219 49 L C 1.225 178.091 176.870 -0.006 0.000 1.116 49 L CA 0.496 55.321 54.840 -0.026 0.000 0.844 49 L CB -0.352 41.687 42.059 -0.033 0.000 0.970 49 L HN 0.268 nan 8.230 nan 0.000 0.457 50 D N 0.586 120.989 120.400 0.005 0.000 2.340 50 D HA 0.096 4.737 4.640 0.002 0.000 0.220 50 D C 0.884 177.187 176.300 0.005 0.000 1.039 50 D CA 0.200 54.206 54.000 0.010 0.000 0.866 50 D CB 0.370 41.182 40.800 0.021 0.000 0.913 50 D HN 0.253 nan 8.370 nan 0.000 0.523 51 L N 3.476 124.700 121.223 0.002 0.000 2.513 51 L HA 0.076 4.417 4.340 0.002 0.000 0.272 51 L C -1.830 175.037 176.870 -0.004 0.000 1.187 51 L CA -1.272 53.561 54.840 -0.012 0.000 0.895 51 L CB -0.052 41.996 42.059 -0.019 0.000 1.147 51 L HN -0.234 nan 8.230 nan 0.000 0.483 52 P HA -0.037 nan 4.420 nan 0.000 0.267 52 P C -0.246 177.065 177.300 0.019 0.000 1.200 52 P CA 0.023 63.125 63.100 0.003 0.000 0.772 52 P CB 0.462 32.158 31.700 -0.007 0.000 0.855 53 K N -0.551 119.875 120.400 0.042 0.000 3.512 53 K HA -0.220 4.102 4.320 0.002 0.000 0.309 53 K C 1.234 177.893 176.600 0.098 0.000 1.350 53 K CA 0.851 57.192 56.287 0.090 0.000 0.960 53 K CB -2.353 30.201 32.500 0.089 0.000 1.290 53 K HN 0.509 nan 8.250 nan 0.000 0.454 54 A N 1.411 124.265 122.820 0.056 0.000 1.855 54 A HA -0.189 4.133 4.320 0.002 0.000 0.215 54 A C 2.005 179.616 177.584 0.044 0.000 1.191 54 A CA 1.828 53.893 52.037 0.047 0.000 0.613 54 A CB -0.292 18.720 19.000 0.021 0.000 0.829 54 A HN 0.454 nan 8.150 nan 0.000 0.442 55 E N -0.693 119.524 120.200 0.028 0.000 2.065 55 E HA -0.234 4.117 4.350 0.002 0.000 0.201 55 E C 2.340 178.944 176.600 0.005 0.000 1.016 55 E CA 2.230 58.637 56.400 0.012 0.000 0.818 55 E CB -0.369 29.335 29.700 0.006 0.000 0.749 55 E HN 0.869 nan 8.360 nan 0.000 0.453 56 T N -1.532 113.034 114.554 0.021 0.000 2.698 56 T HA -0.135 4.217 4.350 0.002 0.000 0.260 56 T C 1.724 176.338 174.700 -0.144 0.000 1.044 56 T CA 1.165 63.234 62.100 -0.051 0.000 1.149 56 T CB -0.267 68.621 68.868 0.033 0.000 0.864 56 T HN 0.215 nan 8.240 nan 0.000 0.419 57 H N -0.319 118.775 119.070 0.039 0.000 2.705 57 H HA 0.448 5.004 4.556 0.001 0.000 0.269 57 H C -0.132 175.240 175.328 0.074 0.000 0.998 57 H CA -0.414 55.669 56.048 0.057 0.000 1.193 57 H CB 0.645 30.442 29.762 0.059 0.000 1.485 57 H HN 0.252 nan 8.280 nan 0.000 0.521 58 L N 2.501 123.813 121.223 0.148 0.000 2.307 58 L HA 0.324 4.666 4.340 0.002 0.000 0.284 58 L C 0.154 177.091 176.870 0.112 0.000 1.023 58 L CA -0.361 54.556 54.840 0.128 0.000 0.810 58 L CB 1.471 43.584 42.059 0.090 0.000 1.231 58 L HN 0.039 nan 8.230 nan 0.000 0.423 59 T N 2.791 117.449 114.554 0.173 0.000 2.924 59 T HA 0.703 5.054 4.350 0.002 0.000 0.291 59 T C -0.525 174.303 174.700 0.212 0.000 1.045 59 T CA -0.823 61.381 62.100 0.173 0.000 1.015 59 T CB 1.364 70.427 68.868 0.326 0.000 1.103 59 T HN 0.577 nan 8.240 nan 0.000 0.496 60 L N 1.201 122.397 121.223 -0.045 0.000 2.346 60 L HA 0.742 5.084 4.340 0.002 0.000 0.274 60 L C -1.445 175.172 176.870 -0.421 0.000 1.007 60 L CA -0.841 53.970 54.840 -0.048 0.000 0.818 60 L CB 1.848 43.842 42.059 -0.109 0.000 1.284 60 L HN 0.753 nan 8.230 nan 0.000 0.424 61 W N 2.113 123.408 121.300 -0.009 0.000 3.033 61 W HA 0.472 5.133 4.660 0.002 0.000 0.336 61 W C -0.650 175.835 176.519 -0.056 0.000 1.173 61 W CA -0.663 56.666 57.345 -0.026 0.000 1.185 61 W CB 1.686 31.140 29.460 -0.010 0.000 1.425 61 W HN 0.170 nan 8.180 nan 0.000 0.536 62 K N 1.951 122.406 120.400 0.092 0.000 2.367 62 K HA 0.830 5.151 4.320 0.002 0.000 0.263 62 K C -0.735 175.810 176.600 -0.093 0.000 1.000 62 K CA -0.170 56.107 56.287 -0.016 0.000 0.891 62 K CB 0.674 33.144 32.500 -0.050 0.000 1.117 62 K HN 0.581 nan 8.250 nan 0.000 0.443 63 A N 3.069 125.762 122.820 -0.211 0.000 2.583 63 A HA 0.582 4.903 4.320 0.002 0.000 0.289 63 A C -1.808 175.562 177.584 -0.358 0.000 1.151 63 A CA -0.710 51.029 52.037 -0.497 0.000 0.695 63 A CB 1.796 20.050 19.000 -1.244 0.000 1.290 63 A HN 0.713 nan 8.150 nan 0.000 0.419 64 D N 0.184 120.375 120.400 -0.350 0.000 2.891 64 D HA 0.299 4.941 4.640 0.002 0.000 0.224 64 D C 0.718 177.090 176.300 0.120 0.000 1.321 64 D CA -0.456 53.519 54.000 -0.042 0.000 0.929 64 D CB 1.437 42.226 40.800 -0.018 0.000 1.551 64 D HN 0.357 nan 8.370 nan 0.000 0.574 65 L N 2.485 123.910 121.223 0.336 0.000 2.171 65 L HA -0.286 4.056 4.340 0.002 0.000 0.216 65 L C 2.441 179.414 176.870 0.171 0.000 1.084 65 L CA 2.078 57.110 54.840 0.321 0.000 0.771 65 L CB -0.311 41.895 42.059 0.246 0.000 0.890 65 L HN 0.506 nan 8.230 nan 0.000 0.437 66 A N -1.316 121.571 122.820 0.110 0.000 1.968 66 A HA -0.106 4.215 4.320 0.002 0.000 0.217 66 A C 0.704 178.319 177.584 0.052 0.000 1.169 66 A CA 0.934 53.011 52.037 0.067 0.000 0.638 66 A CB -0.284 18.745 19.000 0.049 0.000 0.812 66 A HN 0.282 nan 8.150 nan 0.000 0.446 67 D N 2.191 122.615 120.400 0.041 0.000 2.393 67 D HA 0.323 4.965 4.640 0.002 0.000 0.232 67 D C -0.260 176.062 176.300 0.036 0.000 1.192 67 D CA -0.146 53.865 54.000 0.018 0.000 0.882 67 D CB 0.734 41.521 40.800 -0.020 0.000 1.038 67 D HN 0.447 nan 8.370 nan 0.000 0.499 68 E N 0.696 120.919 120.200 0.039 0.000 2.534 68 E HA 0.176 4.527 4.350 0.002 0.000 0.264 68 E C 1.386 178.007 176.600 0.035 0.000 0.981 68 E CA -0.063 56.363 56.400 0.043 0.000 0.948 68 E CB -0.075 29.642 29.700 0.028 0.000 0.934 68 E HN 0.581 nan 8.360 nan 0.000 0.459 69 G N 2.419 111.249 108.800 0.050 0.000 2.257 69 G HA2 -0.415 3.547 3.960 0.002 0.000 0.267 69 G HA3 -0.415 3.547 3.960 0.002 0.000 0.267 69 G C 1.116 176.038 174.900 0.038 0.000 0.984 69 G CA 1.326 46.450 45.100 0.040 0.000 0.626 69 G HN 1.139 nan 8.290 nan 0.000 0.540 70 S N -0.409 115.294 115.700 0.005 0.000 2.469 70 S HA 0.118 4.590 4.470 0.002 0.000 0.238 70 S C 1.649 176.101 174.600 -0.247 0.000 0.998 70 S CA 1.564 59.681 58.200 -0.139 0.000 0.957 70 S CB -0.389 62.661 63.200 -0.250 0.000 0.764 70 S HN 0.478 nan 8.310 nan 0.000 0.514 71 F N 1.788 121.718 119.950 -0.034 0.000 2.693 71 F HA 0.336 4.864 4.527 0.002 0.000 0.303 71 F C 1.603 177.344 175.800 -0.099 0.000 1.097 71 F CA -0.783 57.179 58.000 -0.063 0.000 1.330 71 F CB -0.228 38.715 39.000 -0.096 0.000 1.067 71 F HN 0.029 nan 8.300 nan 0.000 0.565 72 D N 1.125 121.561 120.400 0.061 0.000 2.137 72 D HA -0.238 4.404 4.640 0.002 0.000 0.189 72 D C 2.066 178.326 176.300 -0.067 0.000 0.998 72 D CA 1.636 55.633 54.000 -0.005 0.000 0.839 72 D CB -0.293 40.505 40.800 -0.004 0.000 0.962 72 D HN 0.310 nan 8.370 nan 0.000 0.446 73 E N 0.073 120.230 120.200 -0.072 0.000 2.114 73 E HA -0.213 4.138 4.350 0.002 0.000 0.199 73 E C 1.978 178.294 176.600 -0.473 0.000 1.008 73 E CA 1.553 57.858 56.400 -0.158 0.000 0.810 73 E CB -0.115 29.601 29.700 0.027 0.000 0.739 73 E HN 0.267 nan 8.360 nan 0.000 0.456 74 A N 0.133 122.660 122.820 -0.487 0.000 1.930 74 A HA -0.114 4.207 4.320 0.002 0.000 0.217 74 A C 2.122 179.437 177.584 -0.450 0.000 1.175 74 A CA 1.061 52.647 52.037 -0.751 0.000 0.627 74 A CB -0.344 18.438 19.000 -0.364 0.000 0.815 74 A HN 0.243 nan 8.150 nan 0.000 0.443 75 I N -0.749 119.681 120.570 -0.234 0.000 2.716 75 I HA -0.057 4.114 4.170 0.002 0.000 0.259 75 I C 1.039 177.070 176.117 -0.143 0.000 1.172 75 I CA 0.181 61.388 61.300 -0.156 0.000 1.478 75 I CB -0.142 37.796 38.000 -0.103 0.000 1.104 75 I HN 0.187 nan 8.210 nan 0.000 0.439 76 K N 1.879 122.187 120.400 -0.153 0.000 2.476 76 K HA -0.117 4.204 4.320 0.002 0.000 0.273 76 K C 1.069 177.606 176.600 -0.106 0.000 1.056 76 K CA 1.044 57.261 56.287 -0.116 0.000 1.150 76 K CB -0.047 32.377 32.500 -0.126 0.000 0.838 76 K HN 0.466 nan 8.250 nan 0.000 0.486 77 G N 2.858 111.622 108.800 -0.060 0.000 2.168 77 G HA2 -0.303 3.658 3.960 0.002 0.000 0.263 77 G HA3 -0.303 3.658 3.960 0.002 0.000 0.263 77 G C 0.127 175.011 174.900 -0.027 0.000 0.977 77 G CA 0.208 45.287 45.100 -0.035 0.000 0.659 77 G HN 0.653 nan 8.290 nan 0.000 0.533 78 C N 1.157 120.430 119.300 -0.044 0.000 2.388 78 C HA 0.597 5.059 4.460 0.002 0.000 0.362 78 C C 2.261 177.259 174.990 0.013 0.000 1.266 78 C CA 0.390 59.396 59.018 -0.020 0.000 2.028 78 C CB 0.881 28.583 27.740 -0.064 0.000 2.440 78 C HN 0.649 nan 8.230 nan 0.000 0.547 79 T N 0.674 115.272 114.554 0.073 0.000 2.904 79 T HA 0.097 4.449 4.350 0.002 0.000 0.267 79 T C 0.920 175.738 174.700 0.198 0.000 1.059 79 T CA 0.877 63.059 62.100 0.136 0.000 1.137 79 T CB -0.086 68.901 68.868 0.197 0.000 0.879 79 T HN 0.826 nan 8.240 nan 0.000 0.467 80 G N 0.065 108.914 108.800 0.082 0.000 2.509 80 G HA2 0.579 4.540 3.960 0.002 0.000 0.328 80 G HA3 0.579 4.540 3.960 0.002 0.000 0.328 80 G C -1.600 173.066 174.900 -0.390 0.000 1.194 80 G CA -0.675 44.229 45.100 -0.327 0.000 0.967 80 G HN 0.258 nan 8.290 nan 0.000 0.488 81 V N 0.846 120.449 119.914 -0.517 0.000 2.509 81 V HA 0.247 4.369 4.120 0.002 0.000 0.289 81 V C -1.278 174.568 176.094 -0.414 0.000 1.026 81 V CA -0.625 61.452 62.300 -0.372 0.000 0.872 81 V CB 1.157 32.874 31.823 -0.176 0.000 1.017 81 V HN 0.594 nan 8.190 nan 0.000 0.436 82 F N 3.984 123.858 119.950 -0.126 0.000 2.515 82 F HA 0.314 4.843 4.527 0.003 0.000 0.353 82 F C 0.810 176.631 175.800 0.036 0.000 1.213 82 F CA -0.427 57.534 58.000 -0.065 0.000 1.194 82 F CB -0.112 38.803 39.000 -0.141 0.000 1.488 82 F HN 0.568 nan 8.300 nan 0.000 0.619 83 H N 2.882 122.026 119.070 0.124 0.000 3.157 83 H HA 0.275 4.833 4.556 0.002 0.000 0.260 83 H C 0.314 175.705 175.328 0.105 0.000 1.232 83 H CA -0.412 55.696 56.048 0.099 0.000 1.488 83 H CB 0.453 30.299 29.762 0.140 0.000 1.548 83 H HN 0.420 nan 8.280 nan 0.000 0.487 84 V N 3.875 123.790 119.914 0.003 0.000 3.379 84 V HA 0.272 4.393 4.120 0.002 0.000 0.249 84 V C 1.490 177.498 176.094 -0.143 0.000 1.184 84 V CA 0.482 62.699 62.300 -0.139 0.000 1.106 84 V CB -0.583 31.192 31.823 -0.080 0.000 0.826 84 V HN 0.871 nan 8.190 nan 0.000 0.465 85 A N 0.402 123.228 122.820 0.010 0.000 2.520 85 A HA 0.422 4.744 4.320 0.002 0.000 0.235 85 A C 0.313 177.925 177.584 0.047 0.000 1.065 85 A CA 1.108 53.201 52.037 0.092 0.000 0.764 85 A CB 0.149 19.300 19.000 0.252 0.000 1.002 85 A HN 0.331 nan 8.150 nan 0.000 0.502 86 T N 1.909 116.510 114.554 0.078 0.000 2.932 86 T HA 0.603 4.954 4.350 0.002 0.000 0.318 86 T C -2.935 171.831 174.700 0.110 0.000 1.265 86 T CA -0.868 61.294 62.100 0.103 0.000 1.036 86 T CB 1.114 70.027 68.868 0.075 0.000 1.209 86 T HN 0.544 nan 8.240 nan 0.000 0.484 87 P HA 0.545 nan 4.420 nan 0.000 0.275 87 P C -0.666 176.700 177.300 0.110 0.000 1.228 87 P CA -0.378 62.772 63.100 0.084 0.000 0.786 87 P CB 0.452 32.179 31.700 0.046 0.000 0.927 88 M N 0.514 120.188 119.600 0.123 0.000 2.423 88 M HA 0.318 4.799 4.480 0.002 0.000 0.335 88 M C 0.217 176.578 176.300 0.101 0.000 1.177 88 M CA -0.793 54.634 55.300 0.211 0.000 1.038 88 M CB 0.290 33.010 32.600 0.200 0.000 1.641 88 M HN 0.427 nan 8.290 nan 0.000 0.455 89 D N 1.318 121.724 120.400 0.011 0.000 2.597 89 D HA 0.170 4.812 4.640 0.002 0.000 0.228 89 D C 0.407 176.749 176.300 0.070 0.000 1.120 89 D CA 0.276 54.226 54.000 -0.083 0.000 1.083 89 D CB -0.670 39.974 40.800 -0.260 0.000 1.116 89 D HN 0.551 nan 8.370 nan 0.000 0.487 90 F N 2.079 122.011 119.950 -0.030 0.000 2.179 90 F HA 0.048 4.577 4.527 0.003 0.000 0.292 90 F C 2.186 177.975 175.800 -0.019 0.000 1.089 90 F CA 1.672 59.667 58.000 -0.009 0.000 1.295 90 F CB -0.296 38.704 39.000 0.001 0.000 1.041 90 F HN 0.270 nan 8.300 nan 0.000 0.487 91 E N -0.116 120.018 120.200 -0.110 0.000 2.106 91 E HA -0.029 4.323 4.350 0.002 0.000 0.192 91 E C 1.476 177.962 176.600 -0.190 0.000 0.984 91 E CA 1.098 57.368 56.400 -0.218 0.000 0.806 91 E CB -1.187 28.475 29.700 -0.064 0.000 0.750 91 E HN 0.412 nan 8.360 nan 0.000 0.458 92 S N -2.228 113.397 115.700 -0.125 0.000 3.635 92 S HA -0.202 4.270 4.470 0.002 0.000 0.328 92 S C 1.372 175.923 174.600 -0.082 0.000 1.135 92 S CA 1.454 59.590 58.200 -0.106 0.000 0.942 92 S CB -2.244 60.890 63.200 -0.109 0.000 0.930 92 S HN 1.170 nan 8.310 nan 0.000 0.512 93 K N 0.118 120.476 120.400 -0.070 0.000 2.365 93 K HA 0.290 4.611 4.320 0.002 0.000 0.195 93 K C 0.338 176.921 176.600 -0.027 0.000 1.079 93 K CA 0.822 57.083 56.287 -0.044 0.000 0.979 93 K CB 0.352 32.827 32.500 -0.041 0.000 0.929 93 K HN 0.451 nan 8.250 nan 0.000 0.523 94 D N -0.589 119.787 120.400 -0.039 0.000 2.584 94 D HA 0.178 4.820 4.640 0.002 0.000 0.238 94 D C -2.600 173.665 176.300 -0.058 0.000 1.302 94 D CA -1.327 52.658 54.000 -0.024 0.000 0.884 94 D CB 1.786 42.579 40.800 -0.011 0.000 1.456 94 D HN -0.057 nan 8.370 nan 0.000 0.528 95 P HA -0.069 nan 4.420 nan 0.000 0.219 95 P C 1.258 178.445 177.300 -0.189 0.000 1.150 95 P CA 0.744 63.699 63.100 -0.242 0.000 0.814 95 P CB 0.769 32.172 31.700 -0.495 0.000 0.787 96 E N 0.095 120.259 120.200 -0.060 0.000 2.070 96 E HA -0.188 4.163 4.350 0.002 0.000 0.197 96 E C 1.818 178.404 176.600 -0.023 0.000 1.004 96 E CA 1.563 57.960 56.400 -0.005 0.000 0.805 96 E CB -0.586 29.158 29.700 0.072 0.000 0.744 96 E HN 0.138 nan 8.360 nan 0.000 0.451 97 N N -0.203 118.486 118.700 -0.018 0.000 2.290 97 N HA -0.095 4.647 4.740 0.002 0.000 0.179 97 N C 1.651 177.149 175.510 -0.020 0.000 1.016 97 N CA 0.829 53.873 53.050 -0.011 0.000 0.871 97 N CB -0.139 38.349 38.487 0.000 0.000 0.987 97 N HN 0.305 nan 8.380 nan 0.000 0.431 98 E N 0.469 120.644 120.200 -0.042 0.000 2.076 98 E HA -0.027 4.325 4.350 0.002 0.000 0.190 98 E C 1.266 177.838 176.600 -0.047 0.000 0.979 98 E CA 0.777 57.157 56.400 -0.033 0.000 0.807 98 E CB 0.435 30.109 29.700 -0.043 0.000 0.761 98 E HN 0.008 nan 8.360 nan 0.000 0.454 99 V N 0.052 119.902 119.914 -0.108 0.000 3.151 99 V HA 0.029 4.150 4.120 0.002 0.000 0.241 99 V C 1.941 177.969 176.094 -0.110 0.000 1.173 99 V CA 0.351 62.564 62.300 -0.145 0.000 1.154 99 V CB 0.184 31.813 31.823 -0.322 0.000 0.898 99 V HN 0.200 nan 8.190 nan 0.000 0.473 100 I N -0.054 120.451 120.570 -0.108 0.000 2.364 100 I HA -0.048 4.124 4.170 0.002 0.000 0.241 100 I C 2.427 178.541 176.117 -0.005 0.000 1.082 100 I CA 1.059 62.323 61.300 -0.060 0.000 1.401 100 I CB -0.266 37.705 38.000 -0.048 0.000 1.126 100 I HN 0.149 nan 8.210 nan 0.000 0.429 101 K N 1.363 121.762 120.400 -0.001 0.000 2.015 101 K HA -0.214 4.108 4.320 0.002 0.000 0.220 101 K C -0.817 175.796 176.600 0.022 0.000 1.055 101 K CA 2.398 58.694 56.287 0.014 0.000 0.951 101 K CB -0.931 31.577 32.500 0.013 0.000 0.725 101 K HN 0.182 nan 8.250 nan 0.000 0.449 102 P HA 0.013 nan 4.420 nan 0.000 0.231 102 P C 0.549 177.890 177.300 0.068 0.000 1.168 102 P CA 1.019 64.148 63.100 0.048 0.000 0.779 102 P CB 0.202 31.936 31.700 0.055 0.000 0.844 103 T N -0.317 114.277 114.554 0.067 0.000 2.777 103 T HA -0.036 4.315 4.350 0.002 0.000 0.266 103 T C 1.759 176.505 174.700 0.077 0.000 1.040 103 T CA 0.979 63.143 62.100 0.107 0.000 1.141 103 T CB -0.691 68.243 68.868 0.111 0.000 0.868 103 T HN 0.064 nan 8.240 nan 0.000 0.444 104 I N 0.992 121.588 120.570 0.043 0.000 2.094 104 I HA -0.138 4.033 4.170 0.002 0.000 0.234 104 I C 2.698 178.807 176.117 -0.013 0.000 1.063 104 I CA 1.491 62.797 61.300 0.011 0.000 1.328 104 I CB -0.355 37.656 38.000 0.018 0.000 1.058 104 I HN 0.178 nan 8.210 nan 0.000 0.400 105 E N 0.888 121.090 120.200 0.003 0.000 2.110 105 E HA -0.158 4.193 4.350 0.002 0.000 0.193 105 E C 2.169 178.757 176.600 -0.020 0.000 0.988 105 E CA 1.217 57.614 56.400 -0.004 0.000 0.804 105 E CB -0.387 29.322 29.700 0.014 0.000 0.745 105 E HN 0.585 nan 8.360 nan 0.000 0.458 106 G N 1.413 110.217 108.800 0.007 0.000 2.672 106 G HA2 -0.408 3.554 3.960 0.002 0.000 0.218 106 G HA3 -0.408 3.554 3.960 0.002 0.000 0.218 106 G C 1.535 176.343 174.900 -0.152 0.000 1.238 106 G CA 1.506 46.601 45.100 -0.008 0.000 0.791 106 G HN 0.223 nan 8.290 nan 0.000 0.606 107 M N 0.393 119.919 119.600 -0.124 0.000 2.113 107 M HA -0.080 4.401 4.480 0.002 0.000 0.255 107 M C 2.417 178.525 176.300 -0.320 0.000 1.073 107 M CA 1.599 56.758 55.300 -0.235 0.000 1.091 107 M CB -0.519 31.924 32.600 -0.262 0.000 1.309 107 M HN 0.221 nan 8.290 nan 0.000 0.407 108 L N -1.128 119.951 121.223 -0.239 0.000 2.093 108 L HA -0.066 4.276 4.340 0.002 0.000 0.208 108 L C 2.518 179.236 176.870 -0.254 0.000 1.085 108 L CA 1.115 55.800 54.840 -0.259 0.000 0.755 108 L CB -1.583 40.418 42.059 -0.097 0.000 0.904 108 L HN 0.588 nan 8.230 nan 0.000 0.435 109 G N 0.830 109.531 108.800 -0.166 0.000 2.514 109 G HA2 -0.282 3.680 3.960 0.002 0.000 0.217 109 G HA3 -0.282 3.680 3.960 0.002 0.000 0.217 109 G C 1.532 176.314 174.900 -0.197 0.000 1.198 109 G CA 0.894 45.919 45.100 -0.126 0.000 0.780 109 G HN 0.292 nan 8.290 nan 0.000 0.565 110 I N 0.342 120.724 120.570 -0.314 0.000 2.423 110 I HA -0.203 3.969 4.170 0.002 0.000 0.254 110 I C 2.914 178.826 176.117 -0.342 0.000 1.151 110 I CA 0.955 62.012 61.300 -0.405 0.000 1.421 110 I CB -0.200 37.369 38.000 -0.718 0.000 1.079 110 I HN 0.237 nan 8.210 nan 0.000 0.431 111 M N 0.114 119.475 119.600 -0.399 0.000 2.156 111 M HA -0.170 4.311 4.480 0.002 0.000 0.264 111 M C 2.301 178.346 176.300 -0.425 0.000 1.067 111 M CA 1.739 56.751 55.300 -0.479 0.000 1.131 111 M CB -0.252 31.907 32.600 -0.735 0.000 1.368 111 M HN 0.122 nan 8.290 nan 0.000 0.416 112 K N -0.302 119.869 120.400 -0.381 0.000 2.001 112 K HA -0.059 4.262 4.320 0.002 0.000 0.208 112 K C 1.994 178.512 176.600 -0.137 0.000 1.048 112 K CA 1.546 57.701 56.287 -0.220 0.000 0.932 112 K CB -0.270 32.159 32.500 -0.118 0.000 0.715 112 K HN 0.154 nan 8.250 nan 0.000 0.437 113 S N 0.974 116.598 115.700 -0.126 0.000 2.400 113 S HA -0.229 4.242 4.470 0.002 0.000 0.234 113 S C 2.148 176.691 174.600 -0.095 0.000 1.049 113 S CA 1.329 59.477 58.200 -0.088 0.000 1.039 113 S CB -0.473 62.685 63.200 -0.070 0.000 0.856 113 S HN 0.378 nan 8.310 nan 0.000 0.465 114 C N 0.968 120.191 119.300 -0.128 0.000 2.450 114 C HA 0.172 4.634 4.460 0.002 0.000 0.279 114 C C 2.978 177.921 174.990 -0.078 0.000 1.335 114 C CA 0.257 59.211 59.018 -0.107 0.000 1.749 114 C CB -1.442 26.224 27.740 -0.123 0.000 1.963 114 C HN 0.697 nan 8.230 nan 0.000 0.501 115 A N 0.493 123.262 122.820 -0.085 0.000 1.897 115 A HA 0.169 4.491 4.320 0.002 0.000 0.215 115 A C 2.357 179.923 177.584 -0.030 0.000 1.181 115 A CA 1.687 53.696 52.037 -0.047 0.000 0.620 115 A CB -0.855 18.123 19.000 -0.036 0.000 0.821 115 A HN 0.522 nan 8.150 nan 0.000 0.443 116 A N 0.101 122.900 122.820 -0.035 0.000 1.978 116 A HA 0.086 4.408 4.320 0.002 0.000 0.220 116 A C 2.446 180.015 177.584 -0.025 0.000 1.170 116 A CA 2.131 54.153 52.037 -0.025 0.000 0.636 116 A CB -0.937 18.048 19.000 -0.025 0.000 0.810 116 A HN 1.040 nan 8.150 nan 0.000 0.448 117 A N -1.306 121.493 122.820 -0.035 0.000 1.883 117 A HA -0.057 4.264 4.320 0.002 0.000 0.217 117 A C 1.500 179.072 177.584 -0.020 0.000 1.186 117 A CA 2.277 54.293 52.037 -0.034 0.000 0.624 117 A CB -0.312 18.661 19.000 -0.046 0.000 0.822 117 A HN 0.507 nan 8.150 nan 0.000 0.444 118 K N -3.105 117.286 120.400 -0.015 0.000 3.472 118 K HA -0.143 4.179 4.320 0.002 0.000 0.315 118 K C 0.836 177.436 176.600 -0.001 0.000 1.320 118 K CA 1.625 57.909 56.287 -0.005 0.000 0.962 118 K CB -2.112 30.387 32.500 -0.002 0.000 1.251 118 K HN 0.567 nan 8.250 nan 0.000 0.443 119 T N -1.427 113.125 114.554 -0.003 0.000 2.964 119 T HA 0.186 4.537 4.350 0.002 0.000 0.249 119 T C 0.283 174.993 174.700 0.017 0.000 1.000 119 T CA 0.237 62.341 62.100 0.006 0.000 0.992 119 T CB 0.565 69.435 68.868 0.002 0.000 1.087 119 T HN -0.052 nan 8.240 nan 0.000 0.489 120 V N 4.616 124.534 119.914 0.007 0.000 2.446 120 V HA 0.137 4.259 4.120 0.002 0.000 0.276 120 V C 1.470 177.588 176.094 0.040 0.000 1.030 120 V CA 0.188 62.500 62.300 0.020 0.000 1.033 120 V CB 0.636 32.451 31.823 -0.013 0.000 0.993 120 V HN 0.489 nan 8.190 nan 0.000 0.477 121 R N 4.086 124.631 120.500 0.075 0.000 2.265 121 R HA 0.291 4.633 4.340 0.002 0.000 0.194 121 R C 0.915 177.266 176.300 0.086 0.000 0.931 121 R CA -0.077 56.060 56.100 0.061 0.000 1.032 121 R CB 0.573 30.891 30.300 0.030 0.000 0.980 121 R HN 0.557 nan 8.270 nan 0.000 0.497 122 R N 0.668 121.262 120.500 0.157 0.000 2.522 122 R HA 0.306 4.647 4.340 0.002 0.000 0.273 122 R C -1.951 174.437 176.300 0.146 0.000 1.133 122 R CA -0.572 55.639 56.100 0.185 0.000 0.969 122 R CB 1.617 32.046 30.300 0.215 0.000 1.235 122 R HN 0.152 nan 8.270 nan 0.000 0.433 123 L N 5.398 126.696 121.223 0.124 0.000 2.295 123 L HA 0.583 4.924 4.340 0.002 0.000 0.285 123 L C -1.043 175.894 176.870 0.111 0.000 1.035 123 L CA -0.900 53.996 54.840 0.094 0.000 0.806 123 L CB 1.728 43.880 42.059 0.155 0.000 1.214 123 L HN 0.455 nan 8.230 nan 0.000 0.426 124 V N 5.392 125.319 119.914 0.022 0.000 2.357 124 V HA 0.287 4.409 4.120 0.002 0.000 0.284 124 V C -0.293 175.914 176.094 0.188 0.000 1.018 124 V CA -0.567 61.764 62.300 0.051 0.000 0.841 124 V CB 1.430 33.327 31.823 0.123 0.000 0.991 124 V HN 0.472 nan 8.190 nan 0.000 0.437 125 F N 3.466 123.356 119.950 -0.100 0.000 2.385 125 F HA 0.545 5.074 4.527 0.003 0.000 0.336 125 F C 0.717 176.505 175.800 -0.019 0.000 1.100 125 F CA -0.316 57.672 58.000 -0.020 0.000 1.116 125 F CB 1.624 40.615 39.000 -0.016 0.000 1.166 125 F HN 0.434 nan 8.300 nan 0.000 0.511 126 T N 5.003 119.123 114.554 -0.724 0.000 2.832 126 T HA 0.240 4.592 4.350 0.002 0.000 0.313 126 T C 0.231 174.281 174.700 -1.082 0.000 1.035 126 T CA -0.233 61.524 62.100 -0.572 0.000 0.950 126 T CB 0.690 69.391 68.868 -0.277 0.000 0.984 126 T HN 0.641 nan 8.240 nan 0.000 0.486 127 S N 2.457 117.781 115.700 -0.627 0.000 2.546 127 S HA 0.685 5.157 4.470 0.002 0.000 0.265 127 S C 0.270 174.782 174.600 -0.148 0.000 1.190 127 S CA -0.506 57.512 58.200 -0.302 0.000 1.014 127 S CB 0.849 64.099 63.200 0.083 0.000 1.087 127 S HN 0.602 nan 8.310 nan 0.000 0.525 128 S N -1.378 114.323 115.700 0.002 0.000 2.546 128 S HA 0.631 5.102 4.470 0.002 0.000 0.274 128 S C 0.564 175.174 174.600 0.017 0.000 1.121 128 S CA -0.077 58.124 58.200 0.003 0.000 0.887 128 S CB 1.159 64.396 63.200 0.062 0.000 1.094 128 S HN 0.905 nan 8.310 nan 0.000 0.474 129 A N 2.782 125.555 122.820 -0.079 0.000 1.978 129 A HA 0.063 4.384 4.320 0.002 0.000 0.220 129 A C 1.978 179.551 177.584 -0.018 0.000 1.170 129 A CA 2.130 54.073 52.037 -0.156 0.000 0.636 129 A CB -1.354 17.369 19.000 -0.461 0.000 0.810 129 A HN 1.187 nan 8.150 nan 0.000 0.448 130 G N -0.592 108.234 108.800 0.043 0.000 2.535 130 G HA2 -0.118 3.843 3.960 0.002 0.000 0.218 130 G HA3 -0.118 3.843 3.960 0.002 0.000 0.218 130 G C 1.473 176.450 174.900 0.128 0.000 1.122 130 G CA 1.666 46.802 45.100 0.061 0.000 0.769 130 G HN 0.729 nan 8.290 nan 0.000 0.549 131 T N -2.172 112.495 114.554 0.188 0.000 3.085 131 T HA 0.135 4.487 4.350 0.002 0.000 0.263 131 T C 1.844 176.665 174.700 0.202 0.000 1.127 131 T CA 1.125 63.398 62.100 0.287 0.000 1.103 131 T CB 0.219 69.314 68.868 0.379 0.000 0.921 131 T HN 0.051 nan 8.240 nan 0.000 0.510 132 V N 2.029 121.979 119.914 0.059 0.000 2.939 132 V HA 0.219 4.340 4.120 0.002 0.000 0.228 132 V C 1.664 177.625 176.094 -0.222 0.000 1.162 132 V CA 0.540 62.803 62.300 -0.061 0.000 1.222 132 V CB -0.321 31.525 31.823 0.038 0.000 1.053 132 V HN 0.627 nan 8.190 nan 0.000 0.504 133 N N 0.674 119.169 118.700 -0.341 0.000 2.389 133 N HA 0.141 4.882 4.740 0.002 0.000 0.260 133 N C -0.413 174.925 175.510 -0.286 0.000 1.191 133 N CA -0.127 52.508 53.050 -0.691 0.000 0.885 133 N CB 0.252 38.107 38.487 -1.053 0.000 1.162 133 N HN 0.298 nan 8.380 nan 0.000 0.512 134 I N 2.433 122.900 120.570 -0.172 0.000 2.307 134 I HA 0.267 4.439 4.170 0.002 0.000 0.287 134 I C 0.152 176.290 176.117 0.036 0.000 1.054 134 I CA -0.071 61.144 61.300 -0.142 0.000 1.218 134 I CB 0.052 37.832 38.000 -0.368 0.000 1.398 134 I HN 0.353 nan 8.210 nan 0.000 0.475 135 Q N 3.228 123.007 119.800 -0.035 0.000 2.804 135 Q HA 0.314 4.655 4.340 0.002 0.000 0.302 135 Q C -0.003 175.514 176.000 -0.805 0.000 0.885 135 Q CA -0.750 54.859 55.803 -0.322 0.000 0.759 135 Q CB 1.576 30.226 28.738 -0.147 0.000 1.465 135 Q HN 0.354 nan 8.270 nan 0.000 0.432 136 E N -0.193 119.227 120.200 -1.300 0.000 2.130 136 E HA -0.148 4.204 4.350 0.002 0.000 0.196 136 E C -0.267 175.744 176.600 -0.981 0.000 0.998 136 E CA 1.482 57.110 56.400 -1.286 0.000 0.806 136 E CB 0.276 29.341 29.700 -1.057 0.000 0.738 136 E HN 0.391 nan 8.360 nan 0.000 0.459 137 H N -0.601 118.338 119.070 -0.218 0.000 2.806 137 H HA 0.252 4.810 4.556 0.002 0.000 0.367 137 H C -0.711 174.599 175.328 -0.030 0.000 1.136 137 H CA -0.813 55.178 56.048 -0.094 0.000 1.178 137 H CB 1.365 31.081 29.762 -0.077 0.000 1.718 137 H HN 0.012 nan 8.280 nan 0.000 0.540 138 Q N 2.341 122.223 119.800 0.138 0.000 2.288 138 Q HA 0.266 4.608 4.340 0.002 0.000 0.258 138 Q C 0.332 176.358 176.000 0.042 0.000 0.957 138 Q CA -0.404 55.495 55.803 0.159 0.000 0.919 138 Q CB 1.432 30.263 28.738 0.155 0.000 1.185 138 Q HN 0.451 nan 8.270 nan 0.000 0.408 139 L N 4.728 125.874 121.223 -0.128 0.000 2.439 139 L HA 0.086 4.428 4.340 0.002 0.000 0.269 139 L C -1.145 175.526 176.870 -0.332 0.000 1.179 139 L CA -1.470 53.138 54.840 -0.387 0.000 0.828 139 L CB 0.047 41.613 42.059 -0.823 0.000 1.106 139 L HN 0.395 nan 8.230 nan 0.000 0.467 140 P HA 0.002 nan 4.420 nan 0.000 0.233 140 P C -0.256 176.944 177.300 -0.167 0.000 1.167 140 P CA 0.635 63.651 63.100 -0.140 0.000 0.770 140 P CB 0.387 32.027 31.700 -0.100 0.000 0.837 141 V N -0.741 118.985 119.914 -0.312 0.000 2.817 141 V HA 0.305 4.427 4.120 0.002 0.000 0.303 141 V C -1.228 174.571 176.094 -0.493 0.000 1.151 141 V CA -0.787 61.347 62.300 -0.277 0.000 0.929 141 V CB 2.131 33.846 31.823 -0.180 0.000 1.030 141 V HN -0.151 nan 8.190 nan 0.000 0.427 142 Y N 3.365 123.427 120.300 -0.397 0.000 2.468 142 Y HA 0.722 5.274 4.550 0.002 0.000 0.342 142 Y C 0.221 175.880 175.900 -0.403 0.000 1.021 142 Y CA -0.562 57.227 58.100 -0.517 0.000 1.079 142 Y CB 1.936 39.789 38.460 -1.012 0.000 1.226 142 Y HN 0.808 nan 8.280 nan 0.000 0.460 143 D N -0.122 120.200 120.400 -0.130 0.000 2.732 143 D HA 0.185 4.826 4.640 0.002 0.000 0.292 143 D C -0.188 176.035 176.300 -0.129 0.000 1.135 143 D CA -0.662 53.276 54.000 -0.104 0.000 1.071 143 D CB 1.055 41.796 40.800 -0.100 0.000 1.457 143 D HN 0.436 nan 8.370 nan 0.000 0.547 144 E N -0.525 119.591 120.200 -0.140 0.000 2.501 144 E HA -0.093 4.259 4.350 0.002 0.000 0.203 144 E C 1.556 177.997 176.600 -0.265 0.000 1.072 144 E CA 1.108 57.383 56.400 -0.207 0.000 0.885 144 E CB -0.212 29.373 29.700 -0.192 0.000 0.813 144 E HN 0.470 nan 8.360 nan 0.000 0.556 145 S N -1.314 114.269 115.700 -0.194 0.000 2.503 145 S HA 0.037 4.508 4.470 0.002 0.000 0.217 145 S C 0.799 175.312 174.600 -0.144 0.000 0.999 145 S CA -0.452 57.669 58.200 -0.131 0.000 0.914 145 S CB -0.060 63.102 63.200 -0.063 0.000 0.782 145 S HN 0.160 nan 8.310 nan 0.000 0.520 146 C N 2.082 121.264 119.300 -0.197 0.000 2.347 146 C HA 0.651 5.112 4.460 0.002 0.000 0.353 146 C C -0.369 174.475 174.990 -0.243 0.000 1.273 146 C CA -1.266 57.705 59.018 -0.078 0.000 1.861 146 C CB -1.539 26.264 27.740 0.106 0.000 2.420 146 C HN 0.636 nan 8.230 nan 0.000 0.542 147 W N 1.330 122.687 121.300 0.095 0.000 2.689 147 W HA 0.493 5.155 4.660 0.002 0.000 0.340 147 W C 0.241 176.815 176.519 0.092 0.000 1.060 147 W CA -0.344 57.062 57.345 0.102 0.000 1.218 147 W CB 1.257 30.780 29.460 0.105 0.000 1.410 147 W HN 0.570 nan 8.180 nan 0.000 0.528 148 S N 1.224 117.153 115.700 0.380 0.000 2.585 148 S HA -0.041 4.430 4.470 0.002 0.000 0.273 148 S C -0.349 174.400 174.600 0.248 0.000 1.339 148 S CA -0.324 58.019 58.200 0.238 0.000 1.028 148 S CB 0.473 63.792 63.200 0.198 0.000 0.906 148 S HN 0.371 nan 8.310 nan 0.000 0.528 149 D N 2.379 122.907 120.400 0.213 0.000 2.483 149 D HA 0.115 4.756 4.640 0.002 0.000 0.220 149 D C 1.010 177.450 176.300 0.234 0.000 1.173 149 D CA -0.253 53.873 54.000 0.210 0.000 0.964 149 D CB 0.052 40.960 40.800 0.181 0.000 1.046 149 D HN 0.286 nan 8.370 nan 0.000 0.517 150 M N 1.575 121.290 119.600 0.191 0.000 2.446 150 M HA -0.106 4.375 4.480 0.002 0.000 0.263 150 M C 1.566 177.945 176.300 0.133 0.000 1.066 150 M CA 0.922 56.324 55.300 0.170 0.000 1.087 150 M CB -0.479 32.206 32.600 0.141 0.000 1.406 150 M HN 0.417 nan 8.290 nan 0.000 0.459 151 E N -0.222 120.059 120.200 0.135 0.000 2.152 151 E HA -0.138 4.214 4.350 0.002 0.000 0.192 151 E C 1.700 178.384 176.600 0.138 0.000 0.983 151 E CA 0.685 57.149 56.400 0.106 0.000 0.818 151 E CB -0.000 29.758 29.700 0.097 0.000 0.758 151 E HN 0.368 nan 8.360 nan 0.000 0.467 152 F N 0.304 120.272 119.950 0.029 0.000 2.098 152 F HA -0.194 4.334 4.527 0.002 0.000 0.294 152 F C 2.041 177.859 175.800 0.029 0.000 1.107 152 F CA 1.084 59.095 58.000 0.018 0.000 1.234 152 F CB -0.675 38.334 39.000 0.014 0.000 1.002 152 F HN 0.073 nan 8.300 nan 0.000 0.472 153 C N 1.306 120.553 119.300 -0.088 0.000 2.401 153 C HA -0.184 4.277 4.460 0.002 0.000 0.276 153 C C 2.872 177.751 174.990 -0.185 0.000 1.233 153 C CA 1.229 60.184 59.018 -0.105 0.000 1.753 153 C CB -1.310 26.551 27.740 0.203 0.000 2.029 153 C HN 0.434 nan 8.230 nan 0.000 0.478 154 R N 0.539 120.964 120.500 -0.125 0.000 2.090 154 R HA -0.027 4.315 4.340 0.002 0.000 0.228 154 R C 2.306 178.454 176.300 -0.253 0.000 1.110 154 R CA 1.412 57.388 56.100 -0.207 0.000 0.973 154 R CB -0.405 29.839 30.300 -0.094 0.000 0.869 154 R HN 0.551 nan 8.270 nan 0.000 0.440 155 A N 1.019 123.725 122.820 -0.190 0.000 2.067 155 A HA -0.060 4.261 4.320 0.002 0.000 0.217 155 A C 1.640 179.089 177.584 -0.225 0.000 1.156 155 A CA 0.980 52.916 52.037 -0.167 0.000 0.683 155 A CB 0.117 19.071 19.000 -0.076 0.000 0.808 155 A HN 0.022 nan 8.150 nan 0.000 0.455 156 K N -0.983 119.214 120.400 -0.337 0.000 2.214 156 K HA 0.109 4.431 4.320 0.002 0.000 0.201 156 K C -0.005 176.419 176.600 -0.295 0.000 1.049 156 K CA 0.385 56.482 56.287 -0.317 0.000 0.978 156 K CB 0.056 32.274 32.500 -0.469 0.000 0.842 156 K HN 0.195 nan 8.250 nan 0.000 0.474 157 K N 1.502 121.667 120.400 -0.391 0.000 3.162 157 K HA -0.118 4.204 4.320 0.002 0.000 0.268 157 K C 0.386 176.913 176.600 -0.121 0.000 1.062 157 K CA 0.554 56.544 56.287 -0.495 0.000 0.769 157 K CB -2.124 30.013 32.500 -0.605 0.000 1.274 157 K HN 0.453 nan 8.250 nan 0.000 0.478 158 M N -1.735 117.868 119.600 0.005 0.000 2.157 158 M HA 0.197 4.678 4.480 0.002 0.000 0.304 158 M C 0.470 176.887 176.300 0.194 0.000 1.171 158 M CA 0.390 55.749 55.300 0.099 0.000 1.157 158 M CB -0.382 32.296 32.600 0.131 0.000 1.403 158 M HN 0.041 nan 8.290 nan 0.000 0.473 159 T N 2.101 116.738 114.554 0.138 0.000 2.923 159 T HA 0.287 4.638 4.350 0.002 0.000 0.304 159 T C 1.036 175.782 174.700 0.077 0.000 1.044 159 T CA 1.614 63.775 62.100 0.102 0.000 1.141 159 T CB 0.007 68.900 68.868 0.043 0.000 1.023 159 T HN 1.251 nan 8.240 nan 0.000 0.533 160 A N 2.835 125.645 122.820 -0.016 0.000 3.080 160 A HA -0.130 4.191 4.320 0.002 0.000 0.254 160 A C 1.533 178.743 177.584 -0.624 0.000 1.277 160 A CA 1.375 53.277 52.037 -0.224 0.000 1.065 160 A CB -2.660 16.152 19.000 -0.314 0.000 1.160 160 A HN 1.063 nan 8.150 nan 0.000 0.886 161 W N 0.548 121.647 121.300 -0.335 0.000 2.318 161 W HA -0.320 4.342 4.660 0.003 0.000 0.313 161 W C 2.082 178.450 176.519 -0.251 0.000 1.221 161 W CA 2.508 59.726 57.345 -0.213 0.000 1.266 161 W CB -1.604 27.828 29.460 -0.047 0.000 1.150 161 W HN 0.818 nan 8.180 nan 0.000 0.496 162 M N 0.527 119.512 119.600 -1.026 0.000 2.144 162 M HA -0.248 4.233 4.480 0.002 0.000 0.260 162 M C 1.862 177.810 176.300 -0.587 0.000 1.067 162 M CA 1.688 56.341 55.300 -1.079 0.000 1.095 162 M CB -2.550 29.276 32.600 -1.291 0.000 1.365 162 M HN 0.048 nan 8.290 nan 0.000 0.406 163 Y N 0.625 120.639 120.300 -0.476 0.000 2.224 163 Y HA -0.138 4.414 4.550 0.003 0.000 0.289 163 Y C 2.146 178.004 175.900 -0.071 0.000 1.146 163 Y CA 1.642 59.563 58.100 -0.298 0.000 1.182 163 Y CB -0.858 37.389 38.460 -0.355 0.000 0.983 163 Y HN 0.111 nan 8.280 nan 0.000 0.524 164 F N -1.338 118.723 119.950 0.186 0.000 2.074 164 F HA -0.122 4.406 4.527 0.002 0.000 0.293 164 F C 2.356 178.266 175.800 0.183 0.000 1.116 164 F CA 0.608 58.721 58.000 0.189 0.000 1.212 164 F CB -1.523 37.599 39.000 0.203 0.000 0.998 164 F HN -0.261 nan 8.300 nan 0.000 0.471 165 V N 0.353 120.476 119.914 0.348 0.000 2.626 165 V HA -0.215 3.907 4.120 0.002 0.000 0.252 165 V C 2.388 178.587 176.094 0.176 0.000 1.067 165 V CA 1.779 64.245 62.300 0.277 0.000 1.081 165 V CB -1.310 30.709 31.823 0.326 0.000 0.686 165 V HN 0.500 nan 8.190 nan 0.000 0.468 166 S N -0.494 115.264 115.700 0.097 0.000 2.414 166 S HA -0.077 4.394 4.470 0.002 0.000 0.227 166 S C 1.918 176.613 174.600 0.158 0.000 1.022 166 S CA 0.512 58.755 58.200 0.073 0.000 0.958 166 S CB -0.144 63.048 63.200 -0.013 0.000 0.797 166 S HN 0.483 nan 8.310 nan 0.000 0.493 167 K N 1.138 121.671 120.400 0.222 0.000 2.067 167 K HA 0.134 4.455 4.320 0.002 0.000 0.203 167 K C 2.318 179.123 176.600 0.341 0.000 1.048 167 K CA 1.350 57.820 56.287 0.304 0.000 0.954 167 K CB -1.230 31.451 32.500 0.301 0.000 0.737 167 K HN 0.383 nan 8.250 nan 0.000 0.444 168 T N 2.633 117.387 114.554 0.334 0.000 2.720 168 T HA -0.080 4.271 4.350 0.002 0.000 0.268 168 T C 2.019 176.851 174.700 0.220 0.000 1.037 168 T CA 1.167 63.482 62.100 0.359 0.000 1.144 168 T CB -0.131 68.945 68.868 0.348 0.000 0.864 168 T HN 0.076 nan 8.240 nan 0.000 0.444 169 L N 0.356 121.675 121.223 0.160 0.000 2.162 169 L HA 0.142 4.483 4.340 0.002 0.000 0.205 169 L C 3.033 179.941 176.870 0.064 0.000 1.086 169 L CA 0.780 55.669 54.840 0.081 0.000 0.778 169 L CB -0.666 41.439 42.059 0.077 0.000 0.928 169 L HN 0.178 nan 8.230 nan 0.000 0.446 170 A N 0.321 123.197 122.820 0.093 0.000 1.873 170 A HA -0.301 4.021 4.320 0.002 0.000 0.218 170 A C 2.269 179.835 177.584 -0.029 0.000 1.193 170 A CA 2.235 54.288 52.037 0.026 0.000 0.629 170 A CB -0.611 18.436 19.000 0.078 0.000 0.826 170 A HN 0.469 nan 8.150 nan 0.000 0.447 171 E N -0.629 119.657 120.200 0.145 0.000 2.051 171 E HA -0.248 4.103 4.350 0.002 0.000 0.192 171 E C 2.246 178.956 176.600 0.184 0.000 0.991 171 E CA 1.404 57.942 56.400 0.230 0.000 0.799 171 E CB -0.152 29.932 29.700 0.641 0.000 0.748 171 E HN 0.770 nan 8.360 nan 0.000 0.449 172 Q N 0.022 119.878 119.800 0.092 0.000 1.993 172 Q HA -0.178 4.163 4.340 0.002 0.000 0.202 172 Q C 2.283 178.303 176.000 0.034 0.000 0.984 172 Q CA 1.573 57.362 55.803 -0.023 0.000 0.837 172 Q CB -0.274 28.318 28.738 -0.244 0.000 0.902 172 Q HN 0.349 nan 8.270 nan 0.000 0.423 173 A N 1.221 124.037 122.820 -0.008 0.000 1.948 173 A HA -0.252 4.069 4.320 0.002 0.000 0.220 173 A C 2.311 179.877 177.584 -0.031 0.000 1.177 173 A CA 1.823 53.855 52.037 -0.009 0.000 0.636 173 A CB -1.042 17.948 19.000 -0.017 0.000 0.815 173 A HN 0.449 nan 8.150 nan 0.000 0.449 174 A N -1.249 121.490 122.820 -0.136 0.000 1.884 174 A HA -0.250 4.071 4.320 0.002 0.000 0.219 174 A C 2.050 179.441 177.584 -0.322 0.000 1.197 174 A CA 1.652 53.468 52.037 -0.369 0.000 0.637 174 A CB -1.068 17.643 19.000 -0.481 0.000 0.827 174 A HN 0.786 nan 8.150 nan 0.000 0.450 175 W N -0.575 120.733 121.300 0.014 0.000 2.409 175 W HA -0.037 4.624 4.660 0.002 0.000 0.299 175 W C 2.426 178.974 176.519 0.047 0.000 1.203 175 W CA 1.237 58.644 57.345 0.102 0.000 1.298 175 W CB 0.022 29.602 29.460 0.200 0.000 1.127 175 W HN 0.343 nan 8.180 nan 0.000 0.528 176 K N -0.636 119.909 120.400 0.240 0.000 2.097 176 K HA -0.275 4.046 4.320 0.002 0.000 0.206 176 K C 1.992 178.665 176.600 0.121 0.000 1.049 176 K CA 1.575 57.944 56.287 0.138 0.000 0.933 176 K CB -0.571 31.967 32.500 0.064 0.000 0.717 176 K HN 0.110 nan 8.250 nan 0.000 0.442 177 Y N 0.638 120.913 120.300 -0.043 0.000 2.130 177 Y HA 0.004 4.555 4.550 0.003 0.000 0.287 177 Y C 2.128 177.980 175.900 -0.079 0.000 1.124 177 Y CA 1.042 59.091 58.100 -0.086 0.000 1.118 177 Y CB -0.924 37.443 38.460 -0.156 0.000 0.994 177 Y HN 0.133 nan 8.280 nan 0.000 0.497 178 A N 0.494 123.383 122.820 0.115 0.000 1.884 178 A HA -0.340 3.982 4.320 0.002 0.000 0.219 178 A C 2.252 179.948 177.584 0.186 0.000 1.197 178 A CA 2.611 54.674 52.037 0.043 0.000 0.637 178 A CB -0.919 18.000 19.000 -0.136 0.000 0.827 178 A HN 0.456 nan 8.150 nan 0.000 0.450 179 K N 0.008 120.557 120.400 0.247 0.000 1.991 179 K HA -0.196 4.126 4.320 0.002 0.000 0.212 179 K C 1.854 178.531 176.600 0.128 0.000 1.049 179 K CA 2.224 58.636 56.287 0.208 0.000 0.932 179 K CB -0.465 32.154 32.500 0.197 0.000 0.717 179 K HN 0.614 nan 8.250 nan 0.000 0.441 180 E N 0.102 120.359 120.200 0.094 0.000 2.033 180 E HA -0.176 4.176 4.350 0.002 0.000 0.199 180 E C 1.194 177.823 176.600 0.049 0.000 1.011 180 E CA 1.655 58.075 56.400 0.034 0.000 0.815 180 E CB -0.180 29.491 29.700 -0.049 0.000 0.755 180 E HN 0.414 nan 8.360 nan 0.000 0.451 181 N N 1.151 119.908 118.700 0.095 0.000 2.362 181 N HA -0.043 4.698 4.740 0.002 0.000 0.204 181 N C -0.016 175.551 175.510 0.095 0.000 1.166 181 N CA 0.048 53.159 53.050 0.103 0.000 0.831 181 N CB 0.242 38.845 38.487 0.194 0.000 1.008 181 N HN 0.113 nan 8.380 nan 0.000 0.472 182 N N 1.437 120.196 118.700 0.098 0.000 2.686 182 N HA -0.193 4.549 4.740 0.002 0.000 0.249 182 N C -0.570 175.000 175.510 0.099 0.000 1.082 182 N CA 0.391 53.501 53.050 0.100 0.000 0.725 182 N CB -1.481 37.052 38.487 0.078 0.000 1.009 182 N HN 0.407 nan 8.380 nan 0.000 0.545 183 I N -0.289 120.337 120.570 0.094 0.000 2.648 183 I HA -0.014 4.157 4.170 0.002 0.000 0.284 183 I C 0.865 177.065 176.117 0.138 0.000 1.153 183 I CA -0.204 61.136 61.300 0.068 0.000 1.426 183 I CB 0.312 38.297 38.000 -0.026 0.000 1.381 183 I HN 0.094 nan 8.210 nan 0.000 0.571 184 D N 6.426 126.908 120.400 0.137 0.000 2.359 184 D HA 0.150 4.792 4.640 0.002 0.000 0.250 184 D C -1.092 175.371 176.300 0.272 0.000 1.264 184 D CA 0.182 54.296 54.000 0.191 0.000 0.911 184 D CB 0.091 40.970 40.800 0.132 0.000 1.056 184 D HN 0.184 nan 8.370 nan 0.000 0.499 185 F N 4.958 124.979 119.950 0.119 0.000 2.520 185 F HA 0.491 5.020 4.527 0.003 0.000 0.322 185 F C -1.012 174.905 175.800 0.194 0.000 1.103 185 F CA -1.266 56.749 58.000 0.024 0.000 0.926 185 F CB 1.016 39.884 39.000 -0.220 0.000 1.154 185 F HN 0.120 nan 8.300 nan 0.000 0.453 186 I N 4.256 124.683 120.570 -0.239 0.000 2.569 186 I HA 0.295 4.466 4.170 0.002 0.000 0.290 186 I C -0.623 175.284 176.117 -0.351 0.000 1.088 186 I CA -0.468 60.790 61.300 -0.070 0.000 1.047 186 I CB 2.010 40.051 38.000 0.067 0.000 1.237 186 I HN 0.636 nan 8.210 nan 0.000 0.421 187 T N 4.614 119.086 114.554 -0.137 0.000 2.829 187 T HA 0.793 5.144 4.350 0.002 0.000 0.280 187 T C -0.325 174.413 174.700 0.063 0.000 0.999 187 T CA -0.652 61.401 62.100 -0.078 0.000 0.983 187 T CB 1.922 70.840 68.868 0.083 0.000 0.968 187 T HN 0.313 nan 8.240 nan 0.000 0.446 188 I N 2.700 123.242 120.570 -0.046 0.000 2.460 188 I HA 0.459 4.631 4.170 0.002 0.000 0.298 188 I C -0.359 175.727 176.117 -0.051 0.000 0.989 188 I CA -1.292 59.965 61.300 -0.072 0.000 1.173 188 I CB 1.842 39.647 38.000 -0.326 0.000 1.338 188 I HN 0.572 nan 8.210 nan 0.000 0.456 189 I N 7.493 128.065 120.570 0.004 0.000 2.359 189 I HA 0.300 4.471 4.170 0.002 0.000 0.284 189 I C -2.312 173.787 176.117 -0.030 0.000 1.018 189 I CA -1.767 59.530 61.300 -0.005 0.000 1.173 189 I CB 1.407 39.433 38.000 0.043 0.000 1.326 189 I HN 0.252 nan 8.210 nan 0.000 0.462 190 P HA 0.371 nan 4.420 nan 0.000 0.278 190 P C -0.214 176.963 177.300 -0.204 0.000 1.266 190 P CA -0.307 62.743 63.100 -0.084 0.000 0.807 190 P CB 1.039 32.707 31.700 -0.054 0.000 1.094 191 T N -1.869 112.543 114.554 -0.237 0.000 2.769 191 T HA 0.407 4.759 4.350 0.002 0.000 0.258 191 T C 0.064 174.617 174.700 -0.245 0.000 1.008 191 T CA -0.712 61.158 62.100 -0.385 0.000 1.021 191 T CB -0.379 68.198 68.868 -0.485 0.000 1.788 191 T HN 0.165 nan 8.240 nan 0.000 0.577 192 L N 2.371 123.414 121.223 -0.300 0.000 2.485 192 L HA 0.359 4.700 4.340 0.002 0.000 0.279 192 L C -0.560 176.301 176.870 -0.015 0.000 1.124 192 L CA -0.055 54.679 54.840 -0.176 0.000 0.888 192 L CB -0.362 41.544 42.059 -0.256 0.000 1.217 192 L HN 0.483 nan 8.230 nan 0.000 0.464 193 V N 6.652 126.566 119.914 0.000 0.000 2.405 193 V HA 0.313 4.434 4.120 0.002 0.000 0.264 193 V C 0.286 176.431 176.094 0.086 0.000 1.048 193 V CA -0.317 62.005 62.300 0.036 0.000 0.966 193 V CB 0.934 32.778 31.823 0.036 0.000 1.015 193 V HN 0.504 nan 8.190 nan 0.000 0.477 194 V N 3.967 123.848 119.914 -0.055 0.000 2.960 194 V HA 1.066 5.187 4.120 0.002 0.000 0.315 194 V C 0.577 176.443 176.094 -0.380 0.000 1.087 194 V CA 0.413 62.586 62.300 -0.211 0.000 0.982 194 V CB 1.777 33.350 31.823 -0.415 0.000 1.039 194 V HN 1.117 nan 8.190 nan 0.000 0.437 195 G N 3.128 111.700 108.800 -0.379 0.000 2.373 195 G HA2 0.314 4.275 3.960 0.002 0.000 0.250 195 G HA3 0.314 4.275 3.960 0.002 0.000 0.250 195 G C -3.448 171.295 174.900 -0.263 0.000 1.304 195 G CA -0.104 44.633 45.100 -0.605 0.000 0.948 195 G HN 0.611 nan 8.290 nan 0.000 0.474 196 P HA 0.825 nan 4.420 nan 0.000 0.289 196 P C -1.279 175.976 177.300 -0.074 0.000 1.300 196 P CA -0.708 62.273 63.100 -0.198 0.000 0.828 196 P CB 1.323 32.927 31.700 -0.159 0.000 1.235 197 F N -2.567 117.409 119.950 0.043 0.000 2.713 197 F HA 0.515 5.045 4.527 0.006 0.000 0.311 197 F C 0.519 176.449 175.800 0.217 0.000 1.141 197 F CA -1.045 57.066 58.000 0.184 0.000 0.939 197 F CB 0.367 39.522 39.000 0.258 0.000 1.325 197 F HN 0.214 nan 8.300 nan 0.000 0.453 198 I N -0.002 120.796 120.570 0.381 0.000 4.082 198 I HA 0.277 4.449 4.170 0.002 0.000 0.337 198 I C 0.023 176.099 176.117 -0.067 0.000 1.352 198 I CA -0.153 61.233 61.300 0.143 0.000 1.097 198 I CB 0.149 38.235 38.000 0.144 0.000 1.048 198 I HN 0.636 nan 8.210 nan 0.000 0.393 199 M N 0.727 120.272 119.600 -0.092 0.000 2.267 199 M HA 0.439 4.921 4.480 0.002 0.000 0.303 199 M C 1.229 177.507 176.300 -0.037 0.000 1.164 199 M CA -0.127 54.843 55.300 -0.550 0.000 1.060 199 M CB 1.103 33.438 32.600 -0.441 0.000 1.455 199 M HN 0.071 nan 8.290 nan 0.000 0.483 200 S N -0.325 115.379 115.700 0.006 0.000 2.436 200 S HA 0.011 4.483 4.470 0.002 0.000 0.228 200 S C 1.024 175.670 174.600 0.077 0.000 1.014 200 S CA 0.457 58.710 58.200 0.088 0.000 0.950 200 S CB -0.632 62.634 63.200 0.110 0.000 0.784 200 S HN 0.881 nan 8.310 nan 0.000 0.504 201 S N 0.517 116.231 115.700 0.022 0.000 2.786 201 S HA 0.717 5.189 4.470 0.002 0.000 0.302 201 S C -0.461 174.045 174.600 -0.158 0.000 1.080 201 S CA -0.946 57.235 58.200 -0.032 0.000 0.925 201 S CB 0.443 63.617 63.200 -0.044 0.000 1.325 201 S HN 0.152 nan 8.310 nan 0.000 0.576 202 M N 2.430 121.906 119.600 -0.207 0.000 2.120 202 M HA 0.511 4.993 4.480 0.002 0.000 0.354 202 M C -2.740 173.274 176.300 -0.476 0.000 1.287 202 M CA -2.304 52.786 55.300 -0.350 0.000 1.103 202 M CB 0.496 32.957 32.600 -0.232 0.000 1.623 202 M HN 0.355 nan 8.290 nan 0.000 0.471 203 P HA 0.268 nan 4.420 nan 0.000 0.276 203 P C -2.343 174.597 177.300 -0.600 0.000 1.230 203 P CA -1.148 61.468 63.100 -0.807 0.000 0.776 203 P CB 0.206 30.970 31.700 -1.560 0.000 0.888 204 P HA -0.240 nan 4.420 nan 0.000 0.217 204 P C 1.355 178.470 177.300 -0.308 0.000 1.151 204 P CA 1.859 64.786 63.100 -0.289 0.000 0.849 204 P CB -0.288 31.288 31.700 -0.207 0.000 0.787 205 S N -1.109 114.360 115.700 -0.386 0.000 2.428 205 S HA -0.044 4.428 4.470 0.002 0.000 0.230 205 S C 1.870 176.269 174.600 -0.334 0.000 1.014 205 S CA 0.793 58.812 58.200 -0.302 0.000 0.957 205 S CB -1.426 61.636 63.200 -0.230 0.000 0.784 205 S HN 0.104 nan 8.310 nan 0.000 0.499 206 L N 0.743 121.674 121.223 -0.487 0.000 2.376 206 L HA 0.096 4.438 4.340 0.002 0.000 0.219 206 L C 2.239 178.923 176.870 -0.310 0.000 1.133 206 L CA 0.700 55.298 54.840 -0.404 0.000 0.816 206 L CB -0.651 41.115 42.059 -0.490 0.000 0.933 206 L HN 0.331 nan 8.230 nan 0.000 0.449 207 I N -0.390 119.978 120.570 -0.336 0.000 2.226 207 I HA -0.251 3.921 4.170 0.002 0.000 0.245 207 I C 2.467 178.308 176.117 -0.460 0.000 1.100 207 I CA 1.431 62.500 61.300 -0.385 0.000 1.374 207 I CB -0.466 37.280 38.000 -0.423 0.000 1.057 207 I HN 0.225 nan 8.210 nan 0.000 0.413 208 T N 0.788 115.138 114.554 -0.341 0.000 2.701 208 T HA -0.088 4.264 4.350 0.002 0.000 0.263 208 T C 2.127 176.847 174.700 0.033 0.000 1.040 208 T CA 1.389 63.439 62.100 -0.082 0.000 1.147 208 T CB -0.366 68.567 68.868 0.107 0.000 0.865 208 T HN 0.442 nan 8.240 nan 0.000 0.426 209 A N 1.403 124.227 122.820 0.007 0.000 1.908 209 A HA 0.008 4.329 4.320 0.002 0.000 0.218 209 A C 1.996 179.695 177.584 0.193 0.000 1.181 209 A CA 1.271 53.383 52.037 0.125 0.000 0.627 209 A CB -0.827 18.074 19.000 -0.165 0.000 0.818 209 A HN 0.518 nan 8.150 nan 0.000 0.445 210 L N 0.923 122.158 121.223 0.021 0.000 2.653 210 L HA 0.016 4.358 4.340 0.002 0.000 0.232 210 L C 2.235 179.121 176.870 0.026 0.000 1.169 210 L CA 0.532 55.388 54.840 0.025 0.000 0.951 210 L CB -0.279 41.724 42.059 -0.093 0.000 1.181 210 L HN 0.548 nan 8.230 nan 0.000 0.460 211 S N -0.074 115.677 115.700 0.085 0.000 2.383 211 S HA -0.036 4.435 4.470 0.002 0.000 0.227 211 S C -0.578 174.194 174.600 0.287 0.000 1.026 211 S CA 0.523 58.835 58.200 0.187 0.000 0.981 211 S CB -1.384 62.010 63.200 0.323 0.000 0.818 211 S HN 0.245 nan 8.310 nan 0.000 0.472 212 P HA 0.035 nan 4.420 nan 0.000 0.219 212 P C 1.285 178.690 177.300 0.175 0.000 1.146 212 P CA 0.849 64.053 63.100 0.174 0.000 0.808 212 P CB -0.154 31.572 31.700 0.044 0.000 0.779 213 I N -0.898 119.712 120.570 0.067 0.000 2.333 213 I HA -0.148 4.023 4.170 0.002 0.000 0.246 213 I C 2.173 178.328 176.117 0.064 0.000 1.106 213 I CA 1.987 63.265 61.300 -0.037 0.000 1.411 213 I CB -0.949 36.842 38.000 -0.348 0.000 1.082 213 I HN 0.094 nan 8.210 nan 0.000 0.420 214 T N -2.109 112.476 114.554 0.053 0.000 3.043 214 T HA 0.144 4.495 4.350 0.002 0.000 0.263 214 T C 1.615 176.360 174.700 0.075 0.000 1.094 214 T CA 0.625 62.752 62.100 0.044 0.000 1.127 214 T CB 0.156 69.015 68.868 -0.015 0.000 0.905 214 T HN 0.498 nan 8.240 nan 0.000 0.490 215 G N 1.918 110.818 108.800 0.167 0.000 2.147 215 G HA2 -0.261 3.700 3.960 0.002 0.000 0.244 215 G HA3 -0.261 3.700 3.960 0.002 0.000 0.244 215 G C 0.058 174.962 174.900 0.007 0.000 1.005 215 G CA 0.021 45.215 45.100 0.157 0.000 0.713 215 G HN 0.672 nan 8.290 nan 0.000 0.515 216 N N 1.117 119.840 118.700 0.038 0.000 2.819 216 N HA 0.190 4.932 4.740 0.002 0.000 0.284 216 N C 1.563 176.967 175.510 -0.178 0.000 1.196 216 N CA 0.271 53.309 53.050 -0.020 0.000 1.114 216 N CB -0.082 38.419 38.487 0.023 0.000 1.437 216 N HN 0.648 nan 8.380 nan 0.000 0.518 217 E N 0.826 120.750 120.200 -0.460 0.000 2.209 217 E HA -0.185 4.166 4.350 0.002 0.000 0.196 217 E C 1.465 177.838 176.600 -0.378 0.000 0.993 217 E CA 1.049 56.909 56.400 -0.900 0.000 0.819 217 E CB 0.051 29.380 29.700 -0.618 0.000 0.745 217 E HN 0.627 nan 8.360 nan 0.000 0.477 218 A N 1.341 124.080 122.820 -0.136 0.000 2.076 218 A HA -0.186 4.136 4.320 0.002 0.000 0.220 218 A C 1.546 179.057 177.584 -0.121 0.000 1.160 218 A CA 1.122 53.097 52.037 -0.104 0.000 0.653 218 A CB -0.624 18.300 19.000 -0.126 0.000 0.801 218 A HN 0.334 nan 8.150 nan 0.000 0.455 219 H N -2.508 116.580 119.070 0.029 0.000 2.539 219 H HA 0.028 4.586 4.556 0.003 0.000 0.267 219 H C 1.041 176.533 175.328 0.272 0.000 0.982 219 H CA 0.327 56.447 56.048 0.120 0.000 1.146 219 H CB 0.047 29.869 29.762 0.100 0.000 1.382 219 H HN 0.553 nan 8.280 nan 0.000 0.577 220 Y N 2.003 122.385 120.300 0.138 0.000 2.145 220 Y HA -0.251 4.300 4.550 0.002 0.000 0.286 220 Y C 2.936 178.878 175.900 0.071 0.000 1.145 220 Y CA 1.077 59.242 58.100 0.107 0.000 1.148 220 Y CB -0.779 37.759 38.460 0.130 0.000 0.981 220 Y HN 0.256 nan 8.280 nan 0.000 0.507 221 S N 0.026 115.863 115.700 0.229 0.000 2.407 221 S HA -0.212 4.259 4.470 0.002 0.000 0.235 221 S C 1.938 176.602 174.600 0.106 0.000 1.036 221 S CA 1.691 59.978 58.200 0.145 0.000 1.013 221 S CB -0.964 62.312 63.200 0.126 0.000 0.820 221 S HN 0.461 nan 8.310 nan 0.000 0.476 222 I N 1.684 122.314 120.570 0.101 0.000 2.617 222 I HA 0.058 4.230 4.170 0.002 0.000 0.256 222 I C 2.077 178.191 176.117 -0.005 0.000 1.167 222 I CA 1.164 62.493 61.300 0.049 0.000 1.469 222 I CB -0.393 37.635 38.000 0.047 0.000 1.098 222 I HN 0.477 nan 8.210 nan 0.000 0.436 223 I N -2.174 118.415 120.570 0.031 0.000 3.976 223 I HA 0.153 4.325 4.170 0.002 0.000 0.337 223 I C 2.261 178.374 176.117 -0.007 0.000 1.359 223 I CA -0.046 61.264 61.300 0.017 0.000 1.098 223 I CB -0.227 37.845 38.000 0.119 0.000 1.027 223 I HN -0.006 nan 8.210 nan 0.000 0.394 224 R N 2.206 122.705 120.500 -0.001 0.000 2.082 224 R HA -0.077 4.265 4.340 0.002 0.000 0.234 224 R C 0.704 176.996 176.300 -0.013 0.000 1.136 224 R CA 1.684 57.769 56.100 -0.025 0.000 0.935 224 R CB -0.077 30.244 30.300 0.035 0.000 0.842 224 R HN 0.520 nan 8.270 nan 0.000 0.430 225 Q N 0.631 120.442 119.800 0.018 0.000 2.563 225 Q HA 0.290 4.632 4.340 0.002 0.000 0.232 225 Q C -0.919 175.091 176.000 0.017 0.000 1.106 225 Q CA -0.495 55.329 55.803 0.035 0.000 0.913 225 Q CB 1.859 30.631 28.738 0.058 0.000 1.175 225 Q HN 0.429 nan 8.270 nan 0.000 0.540 226 G N 1.722 110.533 108.800 0.018 0.000 2.420 226 G HA2 0.436 4.397 3.960 0.002 0.000 0.284 226 G HA3 0.436 4.397 3.960 0.002 0.000 0.284 226 G C -0.610 174.165 174.900 -0.209 0.000 1.177 226 G CA -0.241 44.774 45.100 -0.141 0.000 0.841 226 G HN 0.356 nan 8.290 nan 0.000 0.527 227 Q N -0.269 119.179 119.800 -0.586 0.000 2.394 227 Q HA 0.728 5.069 4.340 0.002 0.000 0.273 227 Q C -1.263 174.271 176.000 -0.777 0.000 1.089 227 Q CA -0.366 55.200 55.803 -0.396 0.000 0.812 227 Q CB 2.710 31.317 28.738 -0.218 0.000 1.353 227 Q HN 0.516 nan 8.270 nan 0.000 0.438 228 F N -0.374 119.588 119.950 0.021 0.000 2.643 228 F HA 0.851 5.380 4.527 0.002 0.000 0.314 228 F C -0.875 174.941 175.800 0.026 0.000 1.096 228 F CA -1.109 56.907 58.000 0.027 0.000 0.953 228 F CB 1.844 40.903 39.000 0.098 0.000 1.345 228 F HN 0.340 nan 8.300 nan 0.000 0.468 229 V N 0.424 120.472 119.914 0.223 0.000 3.077 229 V HA 0.362 4.483 4.120 0.002 0.000 0.299 229 V C -1.616 174.554 176.094 0.126 0.000 1.276 229 V CA -0.445 61.959 62.300 0.173 0.000 0.993 229 V CB 2.148 34.061 31.823 0.150 0.000 1.076 229 V HN 0.892 nan 8.190 nan 0.000 0.434 230 H N 4.314 123.414 119.070 0.050 0.000 2.481 230 H HA 0.338 4.894 4.556 0.001 0.000 0.339 230 H C 0.472 175.696 175.328 -0.172 0.000 1.131 230 H CA 0.139 56.109 56.048 -0.129 0.000 1.301 230 H CB 2.120 31.739 29.762 -0.238 0.000 1.476 230 H HN 0.707 nan 8.280 nan 0.000 0.529 231 L N 3.190 124.052 121.223 -0.601 0.000 1.976 231 L HA -0.150 4.191 4.340 0.002 0.000 0.209 231 L C 2.028 178.716 176.870 -0.303 0.000 1.071 231 L CA 2.060 56.539 54.840 -0.602 0.000 0.746 231 L CB -0.837 40.552 42.059 -1.117 0.000 0.890 231 L HN 0.726 nan 8.230 nan 0.000 0.432 232 D N -0.508 119.802 120.400 -0.150 0.000 2.133 232 D HA -0.223 4.419 4.640 0.002 0.000 0.195 232 D C 1.730 178.241 176.300 0.352 0.000 0.997 232 D CA 1.443 55.564 54.000 0.201 0.000 0.840 232 D CB -0.086 40.924 40.800 0.351 0.000 0.947 232 D HN 0.455 nan 8.370 nan 0.000 0.452 233 D N -0.075 120.585 120.400 0.433 0.000 2.104 233 D HA -0.161 4.481 4.640 0.002 0.000 0.194 233 D C 2.175 178.680 176.300 0.342 0.000 0.994 233 D CA 0.408 54.707 54.000 0.499 0.000 0.830 233 D CB -0.440 40.781 40.800 0.702 0.000 0.959 233 D HN 0.227 nan 8.370 nan 0.000 0.452 234 L N 0.864 122.233 121.223 0.243 0.000 2.042 234 L HA -0.178 4.163 4.340 0.002 0.000 0.210 234 L C 2.290 179.281 176.870 0.201 0.000 1.076 234 L CA 1.609 56.541 54.840 0.154 0.000 0.749 234 L CB -0.676 41.431 42.059 0.079 0.000 0.893 234 L HN 0.067 nan 8.230 nan 0.000 0.432 235 C N -0.490 118.886 119.300 0.126 0.000 2.476 235 C HA -0.082 4.380 4.460 0.002 0.000 0.278 235 C C 2.482 177.527 174.990 0.093 0.000 1.274 235 C CA 1.023 60.079 59.018 0.063 0.000 1.713 235 C CB -1.444 26.363 27.740 0.113 0.000 2.039 235 C HN 0.649 nan 8.230 nan 0.000 0.484 236 N N 1.285 120.084 118.700 0.164 0.000 2.137 236 N HA -0.149 4.592 4.740 0.002 0.000 0.190 236 N C 1.788 177.355 175.510 0.095 0.000 1.017 236 N CA 1.411 54.571 53.050 0.183 0.000 0.859 236 N CB -0.202 38.457 38.487 0.288 0.000 1.002 236 N HN 0.544 nan 8.380 nan 0.000 0.428 237 A N 0.518 123.272 122.820 -0.110 0.000 1.972 237 A HA -0.188 4.133 4.320 0.002 0.000 0.219 237 A C 1.615 179.065 177.584 -0.223 0.000 1.169 237 A CA 1.480 53.189 52.037 -0.547 0.000 0.635 237 A CB -0.699 17.820 19.000 -0.801 0.000 0.810 237 A HN 0.353 nan 8.150 nan 0.000 0.446 238 H N -0.548 118.433 119.070 -0.149 0.000 2.395 238 H HA 0.067 4.625 4.556 0.003 0.000 0.299 238 H C 1.886 177.280 175.328 0.109 0.000 1.070 238 H CA 1.616 57.627 56.048 -0.063 0.000 1.356 238 H CB -0.172 29.450 29.762 -0.235 0.000 1.401 238 H HN 0.463 nan 8.280 nan 0.000 0.524 239 I N -0.462 120.205 120.570 0.161 0.000 2.179 239 I HA -0.335 3.836 4.170 0.002 0.000 0.242 239 I C 1.987 178.301 176.117 0.328 0.000 1.088 239 I CA 1.346 62.797 61.300 0.253 0.000 1.357 239 I CB -0.272 37.810 38.000 0.137 0.000 1.051 239 I HN 0.251 nan 8.210 nan 0.000 0.409 240 Y N 1.481 121.827 120.300 0.077 0.000 2.070 240 Y HA -0.237 4.314 4.550 0.002 0.000 0.279 240 Y C 2.350 178.242 175.900 -0.013 0.000 1.134 240 Y CA 1.721 59.836 58.100 0.024 0.000 1.113 240 Y CB -0.395 38.028 38.460 -0.063 0.000 0.981 240 Y HN -0.027 nan 8.280 nan 0.000 0.487 241 L N -0.747 120.518 121.223 0.071 0.000 2.349 241 L HA -0.220 4.122 4.340 0.002 0.000 0.220 241 L C 2.092 178.981 176.870 0.032 0.000 1.130 241 L CA 0.985 55.766 54.840 -0.099 0.000 0.791 241 L CB -0.559 41.337 42.059 -0.272 0.000 0.918 241 L HN 0.319 nan 8.230 nan 0.000 0.444 242 F N 0.739 120.696 119.950 0.012 0.000 2.219 242 F HA -0.076 4.452 4.527 0.002 0.000 0.294 242 F C 2.240 178.045 175.800 0.009 0.000 1.086 242 F CA 1.254 59.270 58.000 0.028 0.000 1.330 242 F CB 0.043 39.115 39.000 0.120 0.000 1.047 242 F HN -0.005 nan 8.300 nan 0.000 0.495 243 E N -0.248 119.872 120.200 -0.132 0.000 2.435 243 E HA -0.072 4.280 4.350 0.002 0.000 0.195 243 E C 0.125 176.574 176.600 -0.251 0.000 1.029 243 E CA -0.120 56.140 56.400 -0.234 0.000 0.865 243 E CB -0.182 29.496 29.700 -0.036 0.000 0.833 243 E HN 0.132 nan 8.360 nan 0.000 0.510 244 N N 1.354 119.882 118.700 -0.287 0.000 2.408 244 N HA 0.041 4.783 4.740 0.002 0.000 0.257 244 N C -1.950 173.451 175.510 -0.181 0.000 1.064 244 N CA -1.745 51.122 53.050 -0.305 0.000 0.952 244 N CB 1.290 39.514 38.487 -0.437 0.000 1.093 244 N HN -0.162 nan 8.380 nan 0.000 0.490 245 P HA -0.038 nan 4.420 nan 0.000 0.221 245 P C 0.732 178.011 177.300 -0.035 0.000 1.150 245 P CA 1.006 64.053 63.100 -0.087 0.000 0.800 245 P CB 0.421 32.078 31.700 -0.071 0.000 0.787 246 K N -0.265 120.120 120.400 -0.025 0.000 2.504 246 K HA 0.129 4.451 4.320 0.002 0.000 0.195 246 K C 0.992 177.639 176.600 0.079 0.000 1.036 246 K CA 0.205 56.507 56.287 0.025 0.000 0.984 246 K CB -0.527 31.991 32.500 0.031 0.000 0.788 246 K HN 0.100 nan 8.250 nan 0.000 0.488 247 A N 2.875 125.742 122.820 0.079 0.000 2.409 247 A HA 0.219 4.540 4.320 0.002 0.000 0.262 247 A C 0.000 177.722 177.584 0.229 0.000 1.113 247 A CA -0.286 51.867 52.037 0.193 0.000 0.790 247 A CB 0.102 19.124 19.000 0.036 0.000 1.046 247 A HN 0.250 nan 8.150 nan 0.000 0.496 248 E N 1.912 122.290 120.200 0.297 0.000 2.392 248 E HA 0.733 5.085 4.350 0.002 0.000 0.269 248 E C 0.513 177.260 176.600 0.245 0.000 0.924 248 E CA -0.271 56.276 56.400 0.245 0.000 0.784 248 E CB 0.298 30.081 29.700 0.138 0.000 1.292 248 E HN 1.864 nan 8.360 nan 0.000 0.447 249 G N 1.072 110.011 108.800 0.232 0.000 2.582 249 G HA2 -0.299 3.662 3.960 0.002 0.000 0.288 249 G HA3 -0.299 3.662 3.960 0.002 0.000 0.288 249 G C -0.486 174.613 174.900 0.331 0.000 1.247 249 G CA 0.377 45.501 45.100 0.039 0.000 0.972 249 G HN 0.696 nan 8.290 nan 0.000 0.557 250 R N -1.051 119.516 120.500 0.112 0.000 2.674 250 R HA 0.674 5.016 4.340 0.002 0.000 0.266 250 R C -1.338 174.936 176.300 -0.043 0.000 1.016 250 R CA -0.516 55.699 56.100 0.191 0.000 1.062 250 R CB 1.170 31.527 30.300 0.096 0.000 1.142 250 R HN 0.480 nan 8.270 nan 0.000 0.517 251 Y N 0.423 120.753 120.300 0.049 0.000 2.287 251 Y HA 0.300 4.852 4.550 0.003 0.000 0.325 251 Y C -0.384 175.531 175.900 0.024 0.000 1.139 251 Y CA -0.557 57.558 58.100 0.026 0.000 1.167 251 Y CB 1.159 39.618 38.460 -0.002 0.000 1.158 251 Y HN 0.402 nan 8.280 nan 0.000 0.434 252 I N 2.766 123.432 120.570 0.160 0.000 2.588 252 I HA 0.031 4.202 4.170 0.002 0.000 0.283 252 I C 0.311 176.558 176.117 0.217 0.000 1.119 252 I CA 0.374 61.783 61.300 0.183 0.000 1.419 252 I CB 0.586 38.724 38.000 0.231 0.000 1.394 252 I HN 0.740 nan 8.210 nan 0.000 0.562 253 C N 5.900 125.307 119.300 0.178 0.000 3.290 253 C HA 0.433 4.894 4.460 0.002 0.000 0.206 253 C C 0.122 175.257 174.990 0.242 0.000 1.639 253 C CA -0.311 58.859 59.018 0.253 0.000 1.408 253 C CB -1.011 26.795 27.740 0.111 0.000 2.197 253 C HN 0.748 nan 8.230 nan 0.000 0.508 254 S N 0.599 116.408 115.700 0.180 0.000 2.454 254 S HA 0.503 4.975 4.470 0.002 0.000 0.306 254 S C 0.984 175.509 174.600 -0.125 0.000 1.100 254 S CA 0.257 58.486 58.200 0.049 0.000 1.087 254 S CB 1.296 64.520 63.200 0.040 0.000 1.019 254 S HN 0.912 nan 8.310 nan 0.000 0.480 255 S N 3.484 119.019 115.700 -0.276 0.000 2.524 255 S HA 0.335 4.806 4.470 0.002 0.000 0.215 255 S C 0.037 174.537 174.600 -0.167 0.000 0.986 255 S CA 0.052 57.907 58.200 -0.574 0.000 0.911 255 S CB -0.119 62.553 63.200 -0.880 0.000 0.805 255 S HN 0.805 nan 8.310 nan 0.000 0.501 256 H N 0.885 119.933 119.070 -0.036 0.000 3.046 256 H HA 0.557 5.114 4.556 0.003 0.000 0.361 256 H C -1.815 173.611 175.328 0.164 0.000 1.235 256 H CA -0.557 55.530 56.048 0.066 0.000 1.146 256 H CB 1.736 31.562 29.762 0.107 0.000 1.859 256 H HN 0.401 nan 8.280 nan 0.000 0.548 257 D N 1.277 121.822 120.400 0.242 0.000 2.977 257 D HA 0.505 5.147 4.640 0.002 0.000 0.220 257 D C -0.698 175.721 176.300 0.199 0.000 1.267 257 D CA -0.579 53.568 54.000 0.245 0.000 0.884 257 D CB 1.470 42.369 40.800 0.165 0.000 1.667 257 D HN 0.715 nan 8.370 nan 0.000 0.536 258 C N 0.021 119.462 119.300 0.235 0.000 3.306 258 C HA 0.750 5.211 4.460 0.002 0.000 0.335 258 C C -0.177 174.883 174.990 0.117 0.000 1.382 258 C CA -1.095 58.005 59.018 0.137 0.000 1.254 258 C CB 0.294 28.085 27.740 0.084 0.000 1.555 258 C HN 0.822 nan 8.230 nan 0.000 0.463 259 I N 0.307 120.900 120.570 0.038 0.000 2.886 259 I HA 0.415 4.586 4.170 0.002 0.000 0.299 259 I C 1.397 177.464 176.117 -0.083 0.000 1.044 259 I CA -0.597 60.699 61.300 -0.007 0.000 1.310 259 I CB 0.724 38.718 38.000 -0.011 0.000 1.441 259 I HN 0.952 nan 8.210 nan 0.000 0.578 260 I N 1.896 122.363 120.570 -0.172 0.000 2.264 260 I HA -0.265 3.906 4.170 0.002 0.000 0.248 260 I C 1.994 177.827 176.117 -0.473 0.000 1.111 260 I CA 1.794 62.857 61.300 -0.395 0.000 1.382 260 I CB 0.047 37.660 38.000 -0.646 0.000 1.060 260 I HN 0.714 nan 8.210 nan 0.000 0.418 261 L N 0.750 121.792 121.223 -0.302 0.000 2.042 261 L HA -0.273 4.068 4.340 0.002 0.000 0.210 261 L C 2.112 178.928 176.870 -0.091 0.000 1.076 261 L CA 1.835 56.596 54.840 -0.131 0.000 0.749 261 L CB -0.960 41.100 42.059 0.003 0.000 0.893 261 L HN 0.281 nan 8.230 nan 0.000 0.432 262 D N -0.828 119.516 120.400 -0.093 0.000 2.084 262 D HA -0.185 4.456 4.640 0.002 0.000 0.194 262 D C 2.169 178.382 176.300 -0.145 0.000 0.990 262 D CA 1.065 55.015 54.000 -0.084 0.000 0.826 262 D CB -0.396 40.372 40.800 -0.055 0.000 0.971 262 D HN 0.131 nan 8.370 nan 0.000 0.453 263 L N 1.133 122.235 121.223 -0.202 0.000 2.043 263 L HA -0.196 4.146 4.340 0.002 0.000 0.212 263 L C 2.110 178.797 176.870 -0.305 0.000 1.075 263 L CA 2.059 56.696 54.840 -0.338 0.000 0.752 263 L CB -0.938 40.911 42.059 -0.350 0.000 0.891 263 L HN 0.000 nan 8.230 nan 0.000 0.432 264 A N -0.576 122.113 122.820 -0.219 0.000 1.858 264 A HA -0.288 4.033 4.320 0.002 0.000 0.216 264 A C 2.465 180.026 177.584 -0.038 0.000 1.190 264 A CA 2.110 54.098 52.037 -0.081 0.000 0.617 264 A CB -0.770 18.268 19.000 0.064 0.000 0.827 264 A HN 0.522 nan 8.150 nan 0.000 0.443 265 K N -1.010 119.369 120.400 -0.036 0.000 2.034 265 K HA -0.230 4.091 4.320 0.002 0.000 0.214 265 K C 2.192 178.757 176.600 -0.057 0.000 1.051 265 K CA 1.978 58.251 56.287 -0.024 0.000 0.931 265 K CB -0.292 32.194 32.500 -0.025 0.000 0.715 265 K HN 0.483 nan 8.250 nan 0.000 0.446 266 M N 1.017 120.551 119.600 -0.110 0.000 2.073 266 M HA -0.222 4.260 4.480 0.002 0.000 0.258 266 M C 2.021 178.249 176.300 -0.120 0.000 1.070 266 M CA 1.713 56.931 55.300 -0.137 0.000 1.103 266 M CB -0.381 32.090 32.600 -0.215 0.000 1.321 266 M HN 0.263 nan 8.290 nan 0.000 0.405 267 L N -0.963 120.189 121.223 -0.117 0.000 2.141 267 L HA -0.199 4.143 4.340 0.002 0.000 0.209 267 L C 2.709 179.629 176.870 0.084 0.000 1.094 267 L CA 0.977 55.818 54.840 0.002 0.000 0.763 267 L CB -0.651 41.414 42.059 0.009 0.000 0.908 267 L HN 0.328 nan 8.230 nan 0.000 0.437 268 R N 0.205 120.734 120.500 0.048 0.000 2.075 268 R HA -0.160 4.181 4.340 0.002 0.000 0.232 268 R C 2.162 178.474 176.300 0.020 0.000 1.126 268 R CA 1.436 57.576 56.100 0.066 0.000 0.963 268 R CB -0.046 30.287 30.300 0.056 0.000 0.858 268 R HN 0.392 nan 8.270 nan 0.000 0.435 269 E N -0.083 120.103 120.200 -0.023 0.000 2.153 269 E HA -0.198 4.153 4.350 0.002 0.000 0.194 269 E C 1.837 178.371 176.600 -0.110 0.000 0.988 269 E CA 1.189 57.556 56.400 -0.055 0.000 0.811 269 E CB 0.131 29.796 29.700 -0.059 0.000 0.746 269 E HN 0.148 nan 8.360 nan 0.000 0.466 270 K N -0.388 119.904 120.400 -0.180 0.000 2.211 270 K HA -0.018 4.303 4.320 0.002 0.000 0.201 270 K C -0.240 176.017 176.600 -0.570 0.000 1.052 270 K CA 0.579 56.620 56.287 -0.410 0.000 0.973 270 K CB 0.415 32.570 32.500 -0.576 0.000 0.766 270 K HN 0.050 nan 8.250 nan 0.000 0.466 271 Y N 0.603 120.917 120.300 0.022 0.000 2.658 271 Y HA 0.273 4.824 4.550 0.001 0.000 0.362 271 Y C -2.065 173.824 175.900 -0.018 0.000 1.017 271 Y CA -2.580 55.521 58.100 0.002 0.000 1.134 271 Y CB 1.250 39.803 38.460 0.154 0.000 1.144 271 Y HN 0.085 nan 8.280 nan 0.000 0.655 272 P HA -0.236 nan 4.420 nan 0.000 0.219 272 P C 1.216 178.517 177.300 0.001 0.000 1.146 272 P CA 1.578 64.692 63.100 0.024 0.000 0.808 272 P CB 0.438 32.135 31.700 -0.006 0.000 0.779 273 E N -0.553 119.597 120.200 -0.084 0.000 2.338 273 E HA -0.169 4.183 4.350 0.002 0.000 0.197 273 E C -0.121 176.343 176.600 -0.226 0.000 1.007 273 E CA 0.618 56.914 56.400 -0.172 0.000 0.849 273 E CB -0.842 28.689 29.700 -0.282 0.000 0.774 273 E HN 0.258 nan 8.360 nan 0.000 0.506 274 Y N 0.996 121.248 120.300 -0.081 0.000 2.327 274 Y HA 0.338 4.889 4.550 0.002 0.000 0.336 274 Y C 1.157 177.071 175.900 0.025 0.000 1.035 274 Y CA -0.558 57.416 58.100 -0.210 0.000 1.165 274 Y CB 0.371 38.704 38.460 -0.212 0.000 1.181 274 Y HN 0.103 nan 8.280 nan 0.000 0.494 275 N N 5.235 124.153 118.700 0.365 0.000 2.807 275 N HA 0.382 5.124 4.740 0.002 0.000 0.259 275 N C -0.377 175.280 175.510 0.244 0.000 1.149 275 N CA -0.255 52.959 53.050 0.274 0.000 1.042 275 N CB -0.650 37.985 38.487 0.247 0.000 1.367 275 N HN 0.592 nan 8.380 nan 0.000 0.516 276 I N 2.377 123.062 120.570 0.191 0.000 2.325 276 I HA 0.281 4.452 4.170 0.002 0.000 0.291 276 I C -1.804 174.374 176.117 0.101 0.000 1.019 276 I CA -1.926 59.473 61.300 0.164 0.000 1.302 276 I CB 1.623 39.723 38.000 0.168 0.000 1.401 276 I HN 0.366 nan 8.210 nan 0.000 0.485 277 P HA -0.004 nan 4.420 nan 0.000 0.268 277 P C 0.667 177.900 177.300 -0.111 0.000 1.205 277 P CA -0.051 62.965 63.100 -0.140 0.000 0.771 277 P CB 0.732 32.177 31.700 -0.426 0.000 0.858 278 T N -1.497 113.014 114.554 -0.072 0.000 3.129 278 T HA 0.081 4.433 4.350 0.002 0.000 0.251 278 T C 0.399 175.102 174.700 0.006 0.000 1.117 278 T CA 0.320 62.431 62.100 0.019 0.000 1.034 278 T CB -0.078 68.805 68.868 0.025 0.000 0.968 278 T HN 0.328 nan 8.240 nan 0.000 0.526 279 E N 0.253 120.331 120.200 -0.203 0.000 2.314 279 E HA 0.563 4.915 4.350 0.002 0.000 0.272 279 E C -1.697 174.635 176.600 -0.447 0.000 0.884 279 E CA -0.652 55.665 56.400 -0.138 0.000 0.753 279 E CB 2.072 31.718 29.700 -0.092 0.000 1.213 279 E HN 0.310 nan 8.360 nan 0.000 0.432 280 F N 0.657 120.627 119.950 0.034 0.000 2.565 280 F HA 0.358 4.886 4.527 0.002 0.000 0.313 280 F C 0.619 176.460 175.800 0.068 0.000 1.091 280 F CA -0.915 57.118 58.000 0.055 0.000 0.915 280 F CB 1.919 40.922 39.000 0.005 0.000 1.208 280 F HN 0.113 nan 8.300 nan 0.000 0.453 281 K N 0.617 121.170 120.400 0.255 0.000 2.258 281 K HA 0.436 4.758 4.320 0.002 0.000 0.264 281 K C 1.092 177.796 176.600 0.174 0.000 1.007 281 K CA 1.002 57.389 56.287 0.168 0.000 0.941 281 K CB 0.569 33.157 32.500 0.145 0.000 0.966 281 K HN 0.884 nan 8.250 nan 0.000 0.480 282 G N 0.899 109.773 108.800 0.123 0.000 2.180 282 G HA2 -0.236 3.725 3.960 0.002 0.000 0.263 282 G HA3 -0.236 3.725 3.960 0.002 0.000 0.263 282 G C -0.395 174.567 174.900 0.103 0.000 0.989 282 G CA 0.509 45.672 45.100 0.106 0.000 0.692 282 G HN 0.423 nan 8.290 nan 0.000 0.526 283 V N 1.555 121.539 119.914 0.116 0.000 2.419 283 V HA 0.482 4.603 4.120 0.002 0.000 0.287 283 V C -0.042 176.107 176.094 0.092 0.000 1.017 283 V CA -0.386 61.973 62.300 0.098 0.000 0.844 283 V CB 1.608 33.492 31.823 0.102 0.000 1.011 283 V HN 0.523 nan 8.190 nan 0.000 0.429 284 D N 2.212 122.652 120.400 0.066 0.000 2.466 284 D HA 0.316 4.958 4.640 0.002 0.000 0.262 284 D C 0.728 177.055 176.300 0.045 0.000 1.177 284 D CA -0.653 53.380 54.000 0.056 0.000 1.035 284 D CB 1.269 42.095 40.800 0.043 0.000 1.105 284 D HN 0.360 nan 8.370 nan 0.000 0.551 285 E N -1.450 118.773 120.200 0.038 0.000 2.418 285 E HA -0.027 4.325 4.350 0.002 0.000 0.197 285 E C 0.387 177.000 176.600 0.021 0.000 1.026 285 E CA 0.334 56.751 56.400 0.028 0.000 0.862 285 E CB -0.040 29.674 29.700 0.025 0.000 0.799 285 E HN 0.296 nan 8.360 nan 0.000 0.518 286 N N 0.622 119.336 118.700 0.022 0.000 2.362 286 N HA 0.015 4.757 4.740 0.002 0.000 0.204 286 N C -0.448 175.073 175.510 0.018 0.000 1.166 286 N CA 0.095 53.155 53.050 0.017 0.000 0.831 286 N CB 0.208 38.704 38.487 0.015 0.000 1.008 286 N HN 0.109 nan 8.380 nan 0.000 0.472 287 L N 1.346 122.582 121.223 0.022 0.000 2.268 287 L HA 0.187 4.528 4.340 0.002 0.000 0.289 287 L C 0.516 177.399 176.870 0.022 0.000 1.064 287 L CA -0.572 54.283 54.840 0.025 0.000 0.824 287 L CB 0.464 42.542 42.059 0.031 0.000 1.202 287 L HN -0.101 nan 8.230 nan 0.000 0.433 288 K N 3.865 124.277 120.400 0.020 0.000 2.524 288 K HA -0.020 4.302 4.320 0.002 0.000 0.279 288 K C -0.058 176.560 176.600 0.029 0.000 0.993 288 K CA 0.321 56.619 56.287 0.018 0.000 1.030 288 K CB 0.600 33.106 32.500 0.010 0.000 0.891 288 K HN 0.760 nan 8.250 nan 0.000 0.488 289 S N 3.035 118.754 115.700 0.032 0.000 2.564 289 S HA 0.158 4.629 4.470 0.002 0.000 0.278 289 S C -0.406 174.230 174.600 0.060 0.000 1.333 289 S CA -0.758 57.472 58.200 0.050 0.000 1.048 289 S CB 0.705 63.937 63.200 0.053 0.000 0.900 289 S HN 0.359 nan 8.310 nan 0.000 0.505 290 V N 5.074 125.044 119.914 0.092 0.000 2.370 290 V HA 0.405 4.527 4.120 0.002 0.000 0.283 290 V C 0.281 176.474 176.094 0.164 0.000 1.023 290 V CA -0.845 61.527 62.300 0.119 0.000 0.857 290 V CB 0.774 32.703 31.823 0.177 0.000 0.985 290 V HN 1.078 nan 8.190 nan 0.000 0.443 291 C N 6.377 125.749 119.300 0.120 0.000 2.376 291 C HA 0.698 5.159 4.460 0.002 0.000 0.335 291 C C -0.382 174.705 174.990 0.162 0.000 1.229 291 C CA -0.712 58.392 59.018 0.143 0.000 1.867 291 C CB 0.172 27.948 27.740 0.060 0.000 2.319 291 C HN 0.696 nan 8.230 nan 0.000 0.515 292 F N 3.891 123.876 119.950 0.058 0.000 2.391 292 F HA 0.336 4.865 4.527 0.003 0.000 0.359 292 F C 0.957 176.783 175.800 0.043 0.000 1.122 292 F CA 0.320 58.357 58.000 0.062 0.000 1.120 292 F CB 1.452 40.467 39.000 0.025 0.000 1.142 292 F HN 0.630 nan 8.300 nan 0.000 0.483 293 S N 2.304 118.068 115.700 0.106 0.000 2.422 293 S HA 0.118 4.589 4.470 0.002 0.000 0.283 293 S C 0.739 175.418 174.600 0.132 0.000 1.163 293 S CA -0.455 57.795 58.200 0.083 0.000 1.054 293 S CB 0.212 63.422 63.200 0.017 0.000 0.967 293 S HN 0.598 nan 8.310 nan 0.000 0.499 294 S N 4.856 120.660 115.700 0.172 0.000 2.859 294 S HA 0.099 4.571 4.470 0.002 0.000 0.245 294 S C 1.557 176.293 174.600 0.228 0.000 1.008 294 S CA -0.253 58.098 58.200 0.251 0.000 1.089 294 S CB -0.053 63.379 63.200 0.387 0.000 0.798 294 S HN 0.764 nan 8.310 nan 0.000 0.477 295 K N 2.024 122.507 120.400 0.137 0.000 2.103 295 K HA -0.034 4.287 4.320 0.002 0.000 0.204 295 K C 2.106 178.772 176.600 0.110 0.000 1.052 295 K CA 1.012 57.364 56.287 0.109 0.000 0.945 295 K CB -0.039 32.494 32.500 0.055 0.000 0.722 295 K HN 0.206 nan 8.250 nan 0.000 0.443 296 K N 0.622 121.062 120.400 0.067 0.000 2.063 296 K HA -0.178 4.144 4.320 0.002 0.000 0.208 296 K C 2.158 178.893 176.600 0.225 0.000 1.048 296 K CA 1.257 57.560 56.287 0.027 0.000 0.928 296 K CB -0.144 32.227 32.500 -0.214 0.000 0.713 296 K HN 0.083 nan 8.250 nan 0.000 0.442 297 L N 1.134 122.570 121.223 0.354 0.000 1.994 297 L HA -0.160 4.182 4.340 0.002 0.000 0.208 297 L C 2.247 179.300 176.870 0.304 0.000 1.071 297 L CA 2.566 57.662 54.840 0.427 0.000 0.745 297 L CB -1.143 41.114 42.059 0.330 0.000 0.892 297 L HN 0.439 nan 8.230 nan 0.000 0.431 298 T N -3.704 111.012 114.554 0.270 0.000 2.788 298 T HA -0.174 4.177 4.350 0.002 0.000 0.268 298 T C 1.641 176.436 174.700 0.157 0.000 1.044 298 T CA 1.238 63.462 62.100 0.206 0.000 1.139 298 T CB -0.756 68.241 68.868 0.214 0.000 0.867 298 T HN 0.300 nan 8.240 nan 0.000 0.454 299 D N 1.231 121.724 120.400 0.155 0.000 2.182 299 D HA -0.007 4.635 4.640 0.002 0.000 0.201 299 D C 1.952 178.343 176.300 0.152 0.000 0.986 299 D CA 0.582 54.659 54.000 0.127 0.000 0.847 299 D CB -0.414 40.451 40.800 0.109 0.000 0.942 299 D HN 0.335 nan 8.370 nan 0.000 0.467 300 L N -1.003 120.350 121.223 0.217 0.000 2.291 300 L HA 0.007 4.348 4.340 0.002 0.000 0.214 300 L C 1.606 178.649 176.870 0.289 0.000 1.120 300 L CA 1.135 56.131 54.840 0.260 0.000 0.799 300 L CB 0.084 42.356 42.059 0.355 0.000 0.925 300 L HN 0.293 nan 8.230 nan 0.000 0.446 301 G N -1.291 107.654 108.800 0.240 0.000 2.336 301 G HA2 -0.267 3.694 3.960 0.002 0.000 0.194 301 G HA3 -0.267 3.694 3.960 0.002 0.000 0.194 301 G C 0.139 175.075 174.900 0.059 0.000 0.999 301 G CA -0.267 44.951 45.100 0.197 0.000 0.669 301 G HN 0.100 nan 8.290 nan 0.000 0.482 302 F N 2.943 122.736 119.950 -0.261 0.000 2.572 302 F HA 0.523 5.051 4.527 0.002 0.000 0.370 302 F C 0.286 175.854 175.800 -0.387 0.000 1.103 302 F CA -0.005 57.585 58.000 -0.683 0.000 1.286 302 F CB 0.623 39.106 39.000 -0.862 0.000 1.105 302 F HN 0.199 nan 8.300 nan 0.000 0.583 303 E N 6.060 125.549 120.200 -1.185 0.000 2.218 303 E HA 0.259 4.611 4.350 0.002 0.000 0.263 303 E C -1.265 174.694 176.600 -1.069 0.000 0.879 303 E CA -0.609 55.309 56.400 -0.804 0.000 0.762 303 E CB 0.981 30.441 29.700 -0.399 0.000 1.166 303 E HN 0.362 nan 8.360 nan 0.000 0.415 304 F N 2.685 122.301 119.950 -0.556 0.000 2.578 304 F HA 0.048 4.577 4.527 0.002 0.000 0.376 304 F C 1.557 177.225 175.800 -0.220 0.000 1.085 304 F CA 0.140 57.978 58.000 -0.269 0.000 1.260 304 F CB 0.666 39.667 39.000 0.002 0.000 1.095 304 F HN 0.318 nan 8.300 nan 0.000 0.573 305 K N 3.502 123.856 120.400 -0.076 0.000 2.367 305 K HA 0.101 4.423 4.320 0.002 0.000 0.194 305 K C -0.769 175.568 176.600 -0.438 0.000 1.027 305 K CA 0.353 56.434 56.287 -0.345 0.000 1.075 305 K CB 0.171 32.316 32.500 -0.591 0.000 0.845 305 K HN 0.489 nan 8.250 nan 0.000 0.529 306 Y N -0.321 119.996 120.300 0.029 0.000 2.609 306 Y HA 0.292 4.842 4.550 0.001 0.000 0.342 306 Y C 0.372 176.309 175.900 0.061 0.000 1.058 306 Y CA -1.589 56.499 58.100 -0.021 0.000 1.055 306 Y CB 1.247 39.579 38.460 -0.213 0.000 1.292 306 Y HN -0.171 nan 8.280 nan 0.000 0.476 307 S N 0.494 116.310 115.700 0.193 0.000 2.593 307 S HA 0.365 4.837 4.470 0.002 0.000 0.297 307 S C 0.625 175.084 174.600 -0.234 0.000 1.112 307 S CA -0.776 57.428 58.200 0.006 0.000 1.043 307 S CB 1.534 64.765 63.200 0.052 0.000 1.054 307 S HN 0.825 nan 8.310 nan 0.000 0.516 308 L N 1.297 122.047 121.223 -0.788 0.000 2.054 308 L HA -0.232 4.109 4.340 0.002 0.000 0.220 308 L C 2.312 179.116 176.870 -0.109 0.000 1.081 308 L CA 2.247 56.807 54.840 -0.467 0.000 0.780 308 L CB -0.718 41.028 42.059 -0.523 0.000 0.893 308 L HN 0.883 nan 8.230 nan 0.000 0.438 309 E N -0.372 119.771 120.200 -0.096 0.000 2.085 309 E HA -0.221 4.131 4.350 0.002 0.000 0.194 309 E C 1.951 178.598 176.600 0.079 0.000 0.994 309 E CA 1.474 57.867 56.400 -0.011 0.000 0.801 309 E CB -0.334 29.351 29.700 -0.024 0.000 0.743 309 E HN 0.552 nan 8.360 nan 0.000 0.453 310 D N -0.145 120.305 120.400 0.084 0.000 2.104 310 D HA -0.161 4.480 4.640 0.002 0.000 0.194 310 D C 1.975 178.377 176.300 0.170 0.000 0.994 310 D CA 1.270 55.356 54.000 0.142 0.000 0.830 310 D CB -0.214 40.707 40.800 0.201 0.000 0.959 310 D HN 0.261 nan 8.370 nan 0.000 0.452 311 M N -0.645 119.063 119.600 0.181 0.000 2.065 311 M HA -0.139 4.342 4.480 0.002 0.000 0.259 311 M C 2.144 178.411 176.300 -0.055 0.000 1.069 311 M CA 1.438 56.760 55.300 0.037 0.000 1.110 311 M CB -0.750 31.807 32.600 -0.072 0.000 1.328 311 M HN -0.104 nan 8.290 nan 0.000 0.405 312 F N 1.310 121.231 119.950 -0.048 0.000 2.502 312 F HA -0.105 4.424 4.527 0.003 0.000 0.298 312 F C 2.945 178.793 175.800 0.079 0.000 1.111 312 F CA 1.608 59.598 58.000 -0.017 0.000 1.445 312 F CB -0.728 38.245 39.000 -0.043 0.000 1.081 312 F HN 0.347 nan 8.300 nan 0.000 0.558 313 T N -3.364 111.334 114.554 0.240 0.000 2.937 313 T HA 0.035 4.387 4.350 0.002 0.000 0.260 313 T C 2.411 177.193 174.700 0.136 0.000 1.051 313 T CA 0.992 63.235 62.100 0.238 0.000 1.141 313 T CB -0.963 68.010 68.868 0.174 0.000 0.879 313 T HN 0.228 nan 8.240 nan 0.000 0.459 314 G N 1.299 110.141 108.800 0.071 0.000 2.418 314 G HA2 0.070 4.031 3.960 0.002 0.000 0.217 314 G HA3 0.070 4.031 3.960 0.002 0.000 0.217 314 G C 1.895 176.764 174.900 -0.051 0.000 1.158 314 G CA 0.873 45.973 45.100 0.001 0.000 0.771 314 G HN 0.736 nan 8.290 nan 0.000 0.545 315 A N 0.129 122.909 122.820 -0.065 0.000 1.855 315 A HA 0.088 4.409 4.320 0.002 0.000 0.215 315 A C 2.613 180.188 177.584 -0.015 0.000 1.191 315 A CA 1.867 53.879 52.037 -0.042 0.000 0.613 315 A CB -0.756 18.123 19.000 -0.202 0.000 0.829 315 A HN 0.247 nan 8.150 nan 0.000 0.442 316 V N 0.747 120.654 119.914 -0.013 0.000 2.343 316 V HA -0.230 3.891 4.120 0.002 0.000 0.247 316 V C 2.160 178.241 176.094 -0.021 0.000 1.051 316 V CA 2.318 64.585 62.300 -0.055 0.000 1.036 316 V CB -0.799 30.922 31.823 -0.171 0.000 0.654 316 V HN 0.510 nan 8.190 nan 0.000 0.451 317 D N -0.329 120.087 120.400 0.027 0.000 2.123 317 D HA -0.116 4.526 4.640 0.002 0.000 0.200 317 D C 2.290 178.564 176.300 -0.043 0.000 0.976 317 D CA 1.733 55.744 54.000 0.019 0.000 0.831 317 D CB -0.474 40.356 40.800 0.051 0.000 0.974 317 D HN 0.355 nan 8.370 nan 0.000 0.469 318 T N 0.331 114.817 114.554 -0.113 0.000 2.720 318 T HA -0.161 4.191 4.350 0.002 0.000 0.268 318 T C 2.181 176.773 174.700 -0.180 0.000 1.037 318 T CA 0.940 62.878 62.100 -0.272 0.000 1.144 318 T CB -0.493 67.986 68.868 -0.648 0.000 0.864 318 T HN 0.224 nan 8.240 nan 0.000 0.444 319 C N 1.184 120.465 119.300 -0.032 0.000 2.432 319 C HA 0.047 4.508 4.460 0.002 0.000 0.280 319 C C 2.802 177.808 174.990 0.026 0.000 1.353 319 C CA 0.260 59.323 59.018 0.074 0.000 1.766 319 C CB -1.013 26.773 27.740 0.076 0.000 1.924 319 C HN 0.503 nan 8.230 nan 0.000 0.509 320 R N 0.721 121.223 120.500 0.002 0.000 2.080 320 R HA 0.040 4.382 4.340 0.002 0.000 0.222 320 R C 2.479 178.781 176.300 0.003 0.000 1.107 320 R CA 1.223 57.330 56.100 0.012 0.000 0.980 320 R CB -0.614 29.697 30.300 0.017 0.000 0.879 320 R HN 0.479 nan 8.270 nan 0.000 0.439 321 A N 2.193 125.002 122.820 -0.018 0.000 1.873 321 A HA -0.207 4.115 4.320 0.002 0.000 0.218 321 A C 1.842 179.417 177.584 -0.015 0.000 1.193 321 A CA 1.588 53.611 52.037 -0.024 0.000 0.629 321 A CB -0.312 18.656 19.000 -0.054 0.000 0.826 321 A HN 0.203 nan 8.150 nan 0.000 0.447 322 K N -1.550 118.838 120.400 -0.019 0.000 2.487 322 K HA 0.226 4.548 4.320 0.002 0.000 0.192 322 K C 0.931 177.549 176.600 0.029 0.000 1.027 322 K CA 0.484 56.776 56.287 0.008 0.000 1.054 322 K CB -0.047 32.470 32.500 0.027 0.000 0.824 322 K HN 0.770 nan 8.250 nan 0.000 0.510 323 G N 1.348 110.164 108.800 0.025 0.000 2.136 323 G HA2 -0.250 3.711 3.960 0.002 0.000 0.242 323 G HA3 -0.250 3.711 3.960 0.002 0.000 0.242 323 G C 0.535 175.454 174.900 0.031 0.000 0.989 323 G CA -0.044 45.073 45.100 0.028 0.000 0.682 323 G HN 0.267 nan 8.290 nan 0.000 0.522 324 L N -0.944 120.302 121.223 0.038 0.000 2.529 324 L HA 0.513 4.855 4.340 0.002 0.000 0.223 324 L C 1.148 178.023 176.870 0.009 0.000 1.113 324 L CA 0.290 55.146 54.840 0.026 0.000 0.861 324 L CB 0.339 42.424 42.059 0.044 0.000 1.012 324 L HN 0.307 nan 8.230 nan 0.000 0.461 325 L N 0.371 121.605 121.223 0.018 0.000 2.431 325 L HA 0.516 4.858 4.340 0.002 0.000 0.266 325 L C -2.565 174.345 176.870 0.065 0.000 0.978 325 L CA -1.557 53.290 54.840 0.011 0.000 0.822 325 L CB 2.943 44.982 42.059 -0.033 0.000 1.310 325 L HN -0.206 nan 8.230 nan 0.000 0.409 326 P HA 0.341 nan 4.420 nan 0.000 0.277 326 P C -2.300 175.113 177.300 0.189 0.000 1.240 326 P CA -1.352 61.834 63.100 0.143 0.000 0.798 326 P CB 0.311 32.124 31.700 0.189 0.000 0.979 327 P HA -0.097 nan 4.420 nan 0.000 0.216 327 P C 0.407 177.597 177.300 -0.183 0.000 1.153 327 P CA 1.440 64.538 63.100 -0.004 0.000 0.848 327 P CB 0.233 31.922 31.700 -0.018 0.000 0.787 328 S N -2.810 112.837 115.700 -0.088 0.000 2.685 328 S HA 0.401 4.873 4.470 0.002 0.000 0.282 328 S C -0.940 173.716 174.600 0.093 0.000 1.159 328 S CA -0.780 57.301 58.200 -0.198 0.000 0.833 328 S CB 0.651 63.774 63.200 -0.130 0.000 1.151 328 S HN 0.010 nan 8.310 nan 0.000 0.485 329 H N 0.000 119.106 119.070 0.060 0.000 2.539 329 H HA 0.000 4.558 4.556 0.003 0.000 0.296 329 H CA 0.000 56.104 56.048 0.094 0.000 1.023 329 H CB 0.000 29.848 29.762 0.144 0.000 1.292 329 H HN 0.000 nan 8.280 nan 0.000 0.496