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 1hto_1_R 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 0.000 174.526 174.700 -0.290 0.000 1.109 1 T CA 0.000 62.009 62.100 -0.152 0.000 1.349 1 T CB 0.000 68.797 68.868 -0.118 0.000 0.612 2 P HA -0.087 nan 4.420 nan 0.000 0.218 2 P C 1.026 177.839 177.300 -0.811 0.000 1.148 2 P CA 1.094 63.535 63.100 -1.098 0.000 0.822 2 P CB 0.158 31.032 31.700 -1.377 0.000 0.784 3 D N -0.878 119.333 120.400 -0.314 0.000 2.178 3 D HA -0.133 4.507 4.640 -0.000 0.000 0.202 3 D C 1.382 177.650 176.300 -0.054 0.000 0.974 3 D CA 1.015 54.995 54.000 -0.033 0.000 0.841 3 D CB -0.471 40.330 40.800 0.001 0.000 0.953 3 D HN 0.202 nan 8.370 nan 0.000 0.478 4 D N 0.416 120.744 120.400 -0.120 0.000 2.117 4 D HA -0.094 4.546 4.640 -0.000 0.000 0.198 4 D C 2.342 178.600 176.300 -0.070 0.000 0.982 4 D CA 0.418 54.374 54.000 -0.074 0.000 0.828 4 D CB -0.088 40.664 40.800 -0.081 0.000 0.967 4 D HN 0.090 nan 8.370 nan 0.000 0.464 5 V N 0.637 120.455 119.914 -0.159 0.000 2.358 5 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 5 V C 2.232 178.333 176.094 0.011 0.000 1.047 5 V CA 1.288 63.530 62.300 -0.098 0.000 1.035 5 V CB -0.727 31.038 31.823 -0.096 0.000 0.658 5 V HN 0.134 nan 8.190 nan 0.000 0.452 6 F N 0.432 120.440 119.950 0.097 0.000 2.171 6 F HA -0.161 4.366 4.527 -0.000 0.000 0.300 6 F C 2.510 178.347 175.800 0.061 0.000 1.090 6 F CA 1.784 59.838 58.000 0.091 0.000 1.293 6 F CB -0.215 38.776 39.000 -0.014 0.000 1.013 6 F HN 0.054 nan 8.300 nan 0.000 0.486 7 K N 1.061 121.574 120.400 0.188 0.000 2.057 7 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 7 K C 2.149 178.798 176.600 0.082 0.000 1.050 7 K CA 0.873 57.224 56.287 0.107 0.000 0.935 7 K CB -0.259 32.275 32.500 0.058 0.000 0.715 7 K HN 0.296 nan 8.250 nan 0.000 0.439 8 L N 0.727 121.991 121.223 0.068 0.000 2.012 8 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 8 L C 2.446 179.356 176.870 0.066 0.000 1.073 8 L CA 1.711 56.578 54.840 0.045 0.000 0.748 8 L CB -0.582 41.491 42.059 0.023 0.000 0.891 8 L HN 0.357 nan 8.230 nan 0.000 0.431 9 A N -0.233 122.660 122.820 0.122 0.000 1.902 9 A HA -0.289 4.031 4.320 -0.000 0.000 0.217 9 A C 2.364 180.013 177.584 0.109 0.000 1.181 9 A CA 2.096 54.216 52.037 0.139 0.000 0.623 9 A CB -0.491 18.674 19.000 0.276 0.000 0.818 9 A HN 0.424 nan 8.150 nan 0.000 0.443 10 K N -0.635 119.836 120.400 0.117 0.000 2.025 10 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 10 K C 1.436 178.063 176.600 0.045 0.000 1.049 10 K CA 1.623 57.956 56.287 0.076 0.000 0.933 10 K CB -0.214 32.330 32.500 0.073 0.000 0.714 10 K HN 0.367 nan 8.250 nan 0.000 0.438 11 D N 0.928 121.353 120.400 0.042 0.000 2.117 11 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 11 D C 1.565 177.875 176.300 0.016 0.000 0.987 11 D CA 1.052 55.066 54.000 0.024 0.000 0.829 11 D CB -0.052 40.760 40.800 0.020 0.000 0.961 11 D HN 0.259 nan 8.370 nan 0.000 0.460 12 E N 0.424 120.635 120.200 0.018 0.000 2.502 12 E HA -0.015 4.335 4.350 -0.000 0.000 0.194 12 E C 0.140 176.742 176.600 0.003 0.000 1.062 12 E CA 0.053 56.458 56.400 0.007 0.000 0.867 12 E CB 0.126 29.828 29.700 0.004 0.000 0.888 12 E HN 0.348 nan 8.360 nan 0.000 0.510 13 K N 0.162 120.567 120.400 0.008 0.000 3.096 13 K HA -0.145 4.175 4.320 -0.000 0.000 0.266 13 K C -0.361 176.228 176.600 -0.019 0.000 1.043 13 K CA 0.086 56.371 56.287 -0.002 0.000 0.758 13 K CB -1.876 30.618 32.500 -0.009 0.000 1.260 13 K HN -0.057 nan 8.250 nan 0.000 0.481 14 V N 1.711 121.621 119.914 -0.006 0.000 2.599 14 V HA -0.095 4.025 4.120 -0.000 0.000 0.300 14 V C 1.802 177.853 176.094 -0.073 0.000 1.034 14 V CA 1.146 63.432 62.300 -0.024 0.000 1.115 14 V CB 1.019 32.846 31.823 0.008 0.000 0.934 14 V HN 0.513 nan 8.190 nan 0.000 0.485 15 E N 3.787 123.883 120.200 -0.174 0.000 2.413 15 E HA 0.106 4.456 4.350 -0.000 0.000 0.203 15 E C -0.324 175.940 176.600 -0.559 0.000 0.957 15 E CA 0.033 56.200 56.400 -0.389 0.000 0.950 15 E CB 0.428 29.803 29.700 -0.541 0.000 0.957 15 E HN 0.671 nan 8.360 nan 0.000 0.497 16 Y N 0.064 120.370 120.300 0.011 0.000 2.553 16 Y HA 0.524 5.074 4.550 0.000 0.000 0.347 16 Y C -0.803 175.063 175.900 -0.058 0.000 1.019 16 Y CA -1.474 56.622 58.100 -0.007 0.000 1.032 16 Y CB 2.595 41.054 38.460 -0.002 0.000 1.284 16 Y HN -0.257 nan 8.280 nan 0.000 0.466 17 V N 1.632 121.598 119.914 0.087 0.000 2.444 17 V HA 0.214 4.334 4.120 -0.000 0.000 0.294 17 V C -1.174 174.846 176.094 -0.124 0.000 1.022 17 V CA -0.724 61.504 62.300 -0.120 0.000 0.850 17 V CB 1.672 33.287 31.823 -0.346 0.000 0.992 17 V HN 0.681 nan 8.190 nan 0.000 0.426 18 D N 3.476 123.793 120.400 -0.138 0.000 2.317 18 D HA 0.376 5.016 4.640 -0.000 0.000 0.234 18 D C -0.387 175.758 176.300 -0.257 0.000 1.112 18 D CA -0.037 53.865 54.000 -0.163 0.000 0.840 18 D CB 1.590 42.343 40.800 -0.078 0.000 1.078 18 D HN 0.278 nan 8.370 nan 0.000 0.486 19 V N 5.821 125.418 119.914 -0.528 0.000 2.389 19 V HA 0.315 4.435 4.120 -0.000 0.000 0.264 19 V C 0.600 176.364 176.094 -0.549 0.000 1.049 19 V CA -0.243 61.572 62.300 -0.810 0.000 0.932 19 V CB 0.276 31.064 31.823 -1.725 0.000 1.011 19 V HN 0.415 nan 8.190 nan 0.000 0.475 20 R N 5.106 125.492 120.500 -0.190 0.000 2.589 20 R HA 0.820 5.160 4.340 -0.000 0.000 0.293 20 R C -0.995 175.363 176.300 0.095 0.000 0.963 20 R CA -0.484 55.537 56.100 -0.132 0.000 0.905 20 R CB 2.159 32.357 30.300 -0.170 0.000 1.144 20 R HN 0.690 nan 8.270 nan 0.000 0.459 21 F N -1.735 118.176 119.950 -0.064 0.000 2.654 21 F HA 0.517 5.044 4.527 -0.000 0.000 0.308 21 F C -0.877 174.923 175.800 0.001 0.000 1.108 21 F CA -1.405 56.593 58.000 -0.003 0.000 0.957 21 F CB 0.765 39.818 39.000 0.089 0.000 1.309 21 F HN 0.430 nan 8.300 nan 0.000 0.446 22 C N 3.371 122.745 119.300 0.122 0.000 2.388 22 C HA 0.557 5.017 4.460 -0.000 0.000 0.362 22 C C -0.117 174.965 174.990 0.152 0.000 1.266 22 C CA -0.308 58.742 59.018 0.054 0.000 2.028 22 C CB -0.308 27.451 27.740 0.031 0.000 2.440 22 C HN 0.961 nan 8.230 nan 0.000 0.547 23 D N 3.922 124.309 120.400 -0.022 0.000 2.451 23 D HA 0.062 4.702 4.640 -0.000 0.000 0.259 23 D C 1.217 177.570 176.300 0.089 0.000 1.201 23 D CA -0.611 53.317 54.000 -0.121 0.000 1.028 23 D CB 0.342 41.005 40.800 -0.230 0.000 1.095 23 D HN 0.504 nan 8.370 nan 0.000 0.539 24 L N -0.030 121.253 121.223 0.101 0.000 1.955 24 L HA -0.108 4.232 4.340 -0.000 0.000 0.213 24 L C -0.535 176.423 176.870 0.147 0.000 1.072 24 L CA 1.921 56.852 54.840 0.151 0.000 0.755 24 L CB -1.502 40.579 42.059 0.038 0.000 0.888 24 L HN 0.454 nan 8.230 nan 0.000 0.432 25 P HA -0.114 nan 4.420 nan 0.000 0.219 25 P C 0.752 178.130 177.300 0.129 0.000 1.146 25 P CA 2.171 65.234 63.100 -0.062 0.000 0.808 25 P CB 0.104 31.688 31.700 -0.192 0.000 0.779 26 G N -1.370 107.487 108.800 0.095 0.000 2.321 26 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.174 26 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.174 26 G C -0.168 174.752 174.900 0.034 0.000 1.008 26 G CA -0.493 44.664 45.100 0.096 0.000 0.739 26 G HN 0.220 nan 8.290 nan 0.000 0.502 27 I N 2.875 123.443 120.570 -0.003 0.000 2.353 27 I HA 0.455 4.625 4.170 -0.000 0.000 0.293 27 I C 0.733 176.791 176.117 -0.098 0.000 0.992 27 I CA -0.898 60.373 61.300 -0.048 0.000 1.268 27 I CB 1.256 39.226 38.000 -0.049 0.000 1.387 27 I HN -0.042 nan 8.210 nan 0.000 0.478 28 M N 5.734 125.260 119.600 -0.124 0.000 2.239 28 M HA 0.176 4.656 4.480 -0.000 0.000 0.348 28 M C -0.041 176.071 176.300 -0.312 0.000 1.239 28 M CA 0.091 55.264 55.300 -0.211 0.000 1.114 28 M CB 0.419 32.894 32.600 -0.210 0.000 1.641 28 M HN 0.469 nan 8.290 nan 0.000 0.453 29 Q N 2.500 121.982 119.800 -0.530 0.000 2.241 29 Q HA 0.624 4.964 4.340 -0.000 0.000 0.262 29 Q C -0.331 175.310 176.000 -0.599 0.000 1.014 29 Q CA -0.465 54.971 55.803 -0.612 0.000 0.885 29 Q CB 2.416 30.543 28.738 -1.019 0.000 1.311 29 Q HN 0.823 nan 8.270 nan 0.000 0.461 30 H N -1.456 117.316 119.070 -0.496 0.000 2.967 30 H HA 0.640 5.196 4.556 -0.000 0.000 0.318 30 H C -1.593 173.662 175.328 -0.122 0.000 1.375 30 H CA -1.073 54.755 56.048 -0.366 0.000 1.132 30 H CB 0.516 30.075 29.762 -0.337 0.000 1.848 30 H HN 0.548 nan 8.280 nan 0.000 0.524 31 F N -1.034 118.655 119.950 -0.436 0.000 2.668 31 F HA 0.703 5.230 4.527 0.000 0.000 0.309 31 F C -1.552 174.032 175.800 -0.360 0.000 1.117 31 F CA -0.806 56.888 58.000 -0.509 0.000 0.951 31 F CB 1.697 40.348 39.000 -0.583 0.000 1.323 31 F HN 0.593 nan 8.300 nan 0.000 0.451 32 T N 3.568 118.076 114.554 -0.077 0.000 2.856 32 T HA 0.774 5.124 4.350 -0.000 0.000 0.283 32 T C -0.453 174.259 174.700 0.020 0.000 1.008 32 T CA -0.549 61.489 62.100 -0.102 0.000 0.997 32 T CB 1.642 70.409 68.868 -0.169 0.000 0.992 32 T HN 0.827 nan 8.240 nan 0.000 0.454 33 I N -0.027 120.567 120.570 0.040 0.000 2.785 33 I HA 0.732 4.902 4.170 -0.000 0.000 0.302 33 I C -2.867 173.376 176.117 0.211 0.000 1.069 33 I CA -3.312 58.063 61.300 0.124 0.000 1.045 33 I CB 2.505 40.595 38.000 0.149 0.000 1.236 33 I HN 0.305 nan 8.210 nan 0.000 0.429 34 P HA 0.093 nan 4.420 nan 0.000 0.271 34 P C 0.427 177.852 177.300 0.208 0.000 1.218 34 P CA -0.124 63.159 63.100 0.305 0.000 0.780 34 P CB 1.408 33.242 31.700 0.224 0.000 0.901 35 A N 3.011 125.913 122.820 0.137 0.000 1.978 35 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 35 A C 2.227 179.931 177.584 0.200 0.000 1.170 35 A CA 2.223 54.355 52.037 0.158 0.000 0.636 35 A CB -1.708 17.337 19.000 0.075 0.000 0.810 35 A HN 0.672 nan 8.150 nan 0.000 0.448 36 S N -0.123 115.653 115.700 0.127 0.000 2.419 36 S HA 0.059 4.529 4.470 -0.000 0.000 0.235 36 S C 1.700 176.373 174.600 0.122 0.000 1.019 36 S CA 1.151 59.411 58.200 0.101 0.000 0.982 36 S CB -0.465 62.775 63.200 0.066 0.000 0.789 36 S HN 0.951 nan 8.310 nan 0.000 0.490 37 A N -0.054 122.867 122.820 0.168 0.000 2.275 37 A HA 0.444 4.764 4.320 -0.000 0.000 0.212 37 A C 0.357 178.097 177.584 0.260 0.000 1.201 37 A CA -0.355 51.786 52.037 0.173 0.000 0.843 37 A CB -0.430 18.668 19.000 0.163 0.000 0.873 37 A HN 0.503 nan 8.150 nan 0.000 0.492 38 F N 2.510 122.542 119.950 0.136 0.000 2.335 38 F HA 0.472 4.999 4.527 -0.000 0.000 0.365 38 F C -0.333 175.616 175.800 0.249 0.000 1.122 38 F CA -1.772 56.361 58.000 0.220 0.000 1.151 38 F CB 0.130 39.278 39.000 0.246 0.000 1.282 38 F HN 0.373 nan 8.300 nan 0.000 0.513 39 D N 2.508 122.827 120.400 -0.135 0.000 2.837 39 D HA 0.316 4.956 4.640 -0.000 0.000 0.294 39 D C 0.542 176.802 176.300 -0.068 0.000 1.158 39 D CA -0.715 53.112 54.000 -0.288 0.000 1.073 39 D CB 0.747 41.431 40.800 -0.193 0.000 1.419 39 D HN 0.111 nan 8.370 nan 0.000 0.584 40 K N -0.320 120.003 120.400 -0.129 0.000 2.152 40 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 40 K C 1.898 178.596 176.600 0.164 0.000 1.048 40 K CA 1.738 58.094 56.287 0.115 0.000 0.933 40 K CB -0.325 32.162 32.500 -0.022 0.000 0.721 40 K HN 0.447 nan 8.250 nan 0.000 0.447 41 S N 0.145 115.892 115.700 0.079 0.000 2.442 41 S HA -0.091 4.379 4.470 -0.000 0.000 0.236 41 S C 1.983 176.650 174.600 0.112 0.000 1.007 41 S CA 0.977 59.225 58.200 0.080 0.000 0.965 41 S CB -0.441 62.787 63.200 0.047 0.000 0.773 41 S HN 0.030 nan 8.310 nan 0.000 0.504 42 V N 0.418 120.414 119.914 0.137 0.000 2.453 42 V HA -0.014 4.106 4.120 -0.000 0.000 0.247 42 V C 2.096 178.218 176.094 0.046 0.000 1.048 42 V CA 1.600 63.974 62.300 0.122 0.000 1.049 42 V CB -0.946 30.967 31.823 0.151 0.000 0.672 42 V HN 0.481 nan 8.190 nan 0.000 0.457 43 F N 0.249 120.234 119.950 0.058 0.000 2.293 43 F HA -0.038 4.489 4.527 0.000 0.000 0.297 43 F C 2.234 178.042 175.800 0.013 0.000 1.089 43 F CA 1.243 59.257 58.000 0.023 0.000 1.377 43 F CB -0.225 38.771 39.000 -0.005 0.000 1.051 43 F HN 0.196 nan 8.300 nan 0.000 0.511 44 D N -0.149 120.369 120.400 0.196 0.000 2.144 44 D HA -0.096 4.544 4.640 -0.000 0.000 0.207 44 D C 1.534 177.862 176.300 0.047 0.000 0.970 44 D CA 1.364 55.423 54.000 0.099 0.000 0.853 44 D CB -0.328 40.519 40.800 0.078 0.000 1.007 44 D HN 0.237 nan 8.370 nan 0.000 0.469 45 D N -0.201 120.228 120.400 0.049 0.000 2.338 45 D HA 0.217 4.857 4.640 -0.000 0.000 0.208 45 D C 1.423 177.736 176.300 0.020 0.000 0.997 45 D CA 0.851 54.865 54.000 0.024 0.000 0.880 45 D CB 0.980 41.797 40.800 0.029 0.000 0.980 45 D HN 0.249 nan 8.370 nan 0.000 0.509 46 G N 0.528 109.361 108.800 0.054 0.000 2.728 46 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.294 46 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.294 46 G C -0.970 173.995 174.900 0.108 0.000 1.342 46 G CA -0.670 44.482 45.100 0.087 0.000 0.866 46 G HN 0.173 nan 8.290 nan 0.000 0.534 47 L N 0.171 121.474 121.223 0.132 0.000 2.346 47 L HA 0.752 5.092 4.340 -0.000 0.000 0.276 47 L C 0.834 177.753 176.870 0.081 0.000 1.006 47 L CA -0.640 54.268 54.840 0.113 0.000 0.817 47 L CB 1.988 44.127 42.059 0.133 0.000 1.272 47 L HN 1.218 nan 8.230 nan 0.000 0.421 48 A N 3.005 125.859 122.820 0.056 0.000 2.304 48 A HA 0.788 5.108 4.320 -0.000 0.000 0.301 48 A C -1.106 176.530 177.584 0.086 0.000 1.132 48 A CA -0.138 51.915 52.037 0.026 0.000 0.819 48 A CB 0.784 19.774 19.000 -0.017 0.000 1.094 48 A HN 0.640 nan 8.150 nan 0.000 0.492 49 F N 0.157 119.995 119.950 -0.187 0.000 2.741 49 F HA 0.391 4.918 4.527 0.000 0.000 0.311 49 F C -1.386 174.295 175.800 -0.198 0.000 1.149 49 F CA -0.954 56.889 58.000 -0.262 0.000 0.930 49 F CB 1.683 40.494 39.000 -0.316 0.000 1.312 49 F HN 0.748 nan 8.300 nan 0.000 0.450 50 D N 1.442 121.312 120.400 -0.884 0.000 2.210 50 D HA 0.456 5.096 4.640 -0.000 0.000 0.249 50 D C 0.123 176.172 176.300 -0.418 0.000 1.078 50 D CA -0.485 53.163 54.000 -0.586 0.000 0.875 50 D CB 1.559 41.974 40.800 -0.643 0.000 1.175 50 D HN 0.782 nan 8.370 nan 0.000 0.440 51 G N 1.504 110.171 108.800 -0.222 0.000 2.305 51 G HA2 0.284 4.244 3.960 -0.000 0.000 0.281 51 G HA3 0.284 4.244 3.960 -0.000 0.000 0.281 51 G C -0.043 174.789 174.900 -0.113 0.000 1.085 51 G CA -0.335 44.709 45.100 -0.093 0.000 1.211 51 G HN 0.366 nan 8.290 nan 0.000 0.421 52 S N 1.115 116.765 115.700 -0.084 0.000 2.681 52 S HA 0.790 5.260 4.470 -0.000 0.000 0.299 52 S C 0.724 175.329 174.600 0.008 0.000 1.113 52 S CA -0.013 58.141 58.200 -0.077 0.000 1.013 52 S CB 1.430 64.561 63.200 -0.115 0.000 1.076 52 S HN 1.054 nan 8.310 nan 0.000 0.534 53 S N 0.002 115.703 115.700 0.003 0.000 3.443 53 S HA -0.186 4.284 4.470 -0.000 0.000 0.635 53 S C 0.175 174.792 174.600 0.028 0.000 2.555 53 S CA 0.465 58.677 58.200 0.019 0.000 2.778 53 S CB -0.853 62.364 63.200 0.029 0.000 0.331 53 S HN 0.725 nan 8.310 nan 0.000 1.765 54 I N 0.399 121.000 120.570 0.051 0.000 4.866 54 I HA 0.346 4.516 4.170 -0.000 0.000 0.325 54 I C 0.608 176.797 176.117 0.120 0.000 1.240 54 I CA 0.713 62.051 61.300 0.064 0.000 1.355 54 I CB 0.236 38.262 38.000 0.042 0.000 1.395 54 I HN 0.518 nan 8.210 nan 0.000 0.479 55 R N -0.577 120.023 120.500 0.166 0.000 2.393 55 R HA 0.536 4.876 4.340 -0.000 0.000 0.310 55 R C 0.763 177.246 176.300 0.306 0.000 0.968 55 R CA 0.581 56.831 56.100 0.249 0.000 0.867 55 R CB 1.007 31.493 30.300 0.310 0.000 1.124 55 R HN 0.325 nan 8.270 nan 0.000 0.450 56 G N 3.528 112.529 108.800 0.334 0.000 3.047 56 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.203 56 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.203 56 G C -0.267 174.944 174.900 0.519 0.000 1.444 56 G CA -0.305 45.028 45.100 0.388 0.000 1.020 56 G HN 0.428 nan 8.290 nan 0.000 0.563 57 F N 2.060 122.154 119.950 0.240 0.000 2.239 57 F HA 0.541 5.068 4.527 -0.000 0.000 0.288 57 F C 1.533 177.445 175.800 0.187 0.000 1.225 57 F CA -0.267 57.917 58.000 0.307 0.000 1.162 57 F CB -0.118 39.013 39.000 0.218 0.000 1.484 57 F HN 0.206 nan 8.300 nan 0.000 0.512 58 Q N 0.790 120.660 119.800 0.117 0.000 2.283 58 Q HA 0.096 4.436 4.340 -0.000 0.000 0.269 58 Q C 0.428 176.391 176.000 -0.062 0.000 1.187 58 Q CA -0.084 55.686 55.803 -0.056 0.000 0.922 58 Q CB 0.500 29.063 28.738 -0.291 0.000 1.323 58 Q HN 0.571 nan 8.270 nan 0.000 0.432 59 S N 2.448 118.059 115.700 -0.149 0.000 2.502 59 S HA 0.163 4.633 4.470 -0.000 0.000 0.251 59 S C 0.776 175.153 174.600 -0.371 0.000 1.254 59 S CA -0.434 57.578 58.200 -0.313 0.000 0.989 59 S CB 0.311 63.206 63.200 -0.509 0.000 1.015 59 S HN 0.659 nan 8.310 nan 0.000 0.529 60 I N 0.607 120.950 120.570 -0.378 0.000 3.595 60 I HA 0.442 4.612 4.170 -0.000 0.000 0.336 60 I C 0.575 176.621 176.117 -0.118 0.000 1.402 60 I CA -0.058 61.126 61.300 -0.194 0.000 1.223 60 I CB -0.672 37.265 38.000 -0.105 0.000 1.455 60 I HN 0.722 nan 8.210 nan 0.000 0.456 61 H N -0.445 118.633 119.070 0.014 0.000 3.854 61 H HA 0.339 4.895 4.556 -0.000 0.000 0.264 61 H C 0.113 175.455 175.328 0.025 0.000 1.170 61 H CA -0.099 55.959 56.048 0.017 0.000 1.167 61 H CB 0.473 30.248 29.762 0.021 0.000 1.558 61 H HN 0.446 nan 8.280 nan 0.000 0.751 62 E N 1.494 121.788 120.200 0.156 0.000 2.712 62 E HA 0.046 4.396 4.350 -0.000 0.000 0.221 62 E C 1.540 178.136 176.600 -0.008 0.000 0.943 62 E CA 0.754 57.231 56.400 0.127 0.000 1.259 62 E CB 0.836 30.651 29.700 0.192 0.000 1.167 62 E HN 0.355 nan 8.360 nan 0.000 0.569 63 S N 0.366 116.032 115.700 -0.057 0.000 2.112 63 S HA -0.336 4.134 4.470 -0.000 0.000 0.467 63 S C 0.768 175.290 174.600 -0.131 0.000 0.990 63 S CA 1.912 60.053 58.200 -0.098 0.000 2.788 63 S CB -1.269 61.887 63.200 -0.072 0.000 2.015 63 S HN 0.260 nan 8.310 nan 0.000 0.525 64 D N 3.715 124.044 120.400 -0.119 0.000 2.455 64 D HA 0.426 5.066 4.640 -0.000 0.000 0.241 64 D C 0.281 176.452 176.300 -0.215 0.000 1.138 64 D CA 0.690 54.587 54.000 -0.171 0.000 0.877 64 D CB 0.585 41.290 40.800 -0.159 0.000 1.187 64 D HN 0.712 nan 8.370 nan 0.000 0.451 65 M N 0.224 119.706 119.600 -0.197 0.000 2.644 65 M HA 0.609 5.089 4.480 -0.000 0.000 0.304 65 M C -1.555 174.677 176.300 -0.114 0.000 1.215 65 M CA -1.238 53.949 55.300 -0.188 0.000 0.871 65 M CB 2.262 34.747 32.600 -0.191 0.000 1.740 65 M HN 0.103 nan 8.290 nan 0.000 0.464 66 L N 2.497 123.679 121.223 -0.069 0.000 2.341 66 L HA 0.639 4.979 4.340 -0.000 0.000 0.278 66 L C -1.865 175.061 176.870 0.093 0.000 1.005 66 L CA -0.581 54.257 54.840 -0.003 0.000 0.818 66 L CB 1.871 43.915 42.059 -0.026 0.000 1.259 66 L HN 0.688 nan 8.230 nan 0.000 0.418 67 L N 5.922 127.217 121.223 0.120 0.000 2.287 67 L HA 0.500 4.840 4.340 -0.000 0.000 0.287 67 L C -0.770 176.350 176.870 0.418 0.000 1.022 67 L CA -0.404 54.584 54.840 0.246 0.000 0.814 67 L CB 1.373 43.460 42.059 0.046 0.000 1.217 67 L HN 0.435 nan 8.230 nan 0.000 0.420 68 L N 6.359 127.844 121.223 0.437 0.000 2.313 68 L HA 0.548 4.888 4.340 -0.000 0.000 0.283 68 L C -2.072 174.821 176.870 0.039 0.000 1.013 68 L CA -1.601 53.372 54.840 0.222 0.000 0.816 68 L CB 1.942 44.034 42.059 0.055 0.000 1.236 68 L HN 0.337 nan 8.230 nan 0.000 0.419 69 P HA 0.085 nan 4.420 nan 0.000 0.274 69 P C -0.872 176.192 177.300 -0.395 0.000 1.231 69 P CA -0.336 62.068 63.100 -1.160 0.000 0.790 69 P CB 1.498 32.290 31.700 -1.514 0.000 0.951 70 D N 3.190 123.372 120.400 -0.362 0.000 2.460 70 D HA 0.168 4.808 4.640 -0.000 0.000 0.232 70 D C -1.395 174.879 176.300 -0.042 0.000 1.079 70 D CA -2.616 51.369 54.000 -0.024 0.000 0.864 70 D CB 1.019 41.774 40.800 -0.076 0.000 1.048 70 D HN 0.128 nan 8.370 nan 0.000 0.523 71 P HA -0.157 nan 4.420 nan 0.000 0.218 71 P C 0.954 178.233 177.300 -0.035 0.000 1.146 71 P CA 0.712 63.871 63.100 0.099 0.000 0.813 71 P CB 0.652 32.425 31.700 0.123 0.000 0.778 72 E N -0.331 119.821 120.200 -0.081 0.000 2.347 72 E HA -0.065 4.285 4.350 -0.000 0.000 0.196 72 E C 1.691 178.135 176.600 -0.259 0.000 1.008 72 E CA 1.388 57.649 56.400 -0.231 0.000 0.852 72 E CB -0.418 28.988 29.700 -0.490 0.000 0.783 72 E HN 0.400 nan 8.360 nan 0.000 0.505 73 T N -2.339 112.104 114.554 -0.184 0.000 3.107 73 T HA 0.335 4.685 4.350 -0.000 0.000 0.249 73 T C 0.814 175.431 174.700 -0.138 0.000 1.096 73 T CA 0.143 62.146 62.100 -0.161 0.000 1.012 73 T CB 0.204 68.995 68.868 -0.129 0.000 0.977 73 T HN 0.044 nan 8.240 nan 0.000 0.527 74 A N 2.541 125.288 122.820 -0.122 0.000 2.491 74 A HA 0.577 4.897 4.320 -0.000 0.000 0.261 74 A C 0.232 177.759 177.584 -0.096 0.000 1.101 74 A CA -0.355 51.622 52.037 -0.100 0.000 0.772 74 A CB 0.068 19.032 19.000 -0.061 0.000 1.043 74 A HN 0.397 nan 8.150 nan 0.000 0.501 75 R N 2.249 122.695 120.500 -0.090 0.000 2.698 75 R HA 0.375 4.715 4.340 -0.000 0.000 0.275 75 R C -1.081 175.184 176.300 -0.058 0.000 1.001 75 R CA -0.911 55.147 56.100 -0.071 0.000 0.896 75 R CB 1.234 31.497 30.300 -0.061 0.000 1.218 75 R HN 0.601 nan 8.270 nan 0.000 0.462 76 I N 1.950 122.492 120.570 -0.047 0.000 2.416 76 I HA 0.038 4.208 4.170 -0.000 0.000 0.288 76 I C 0.746 176.836 176.117 -0.045 0.000 1.051 76 I CA -0.148 61.126 61.300 -0.043 0.000 1.375 76 I CB 0.505 38.481 38.000 -0.041 0.000 1.407 76 I HN 0.379 nan 8.210 nan 0.000 0.516 77 D N 9.556 129.941 120.400 -0.025 0.000 2.343 77 D HA 0.114 4.754 4.640 -0.000 0.000 0.255 77 D C -1.558 174.668 176.300 -0.123 0.000 1.187 77 D CA -1.228 52.771 54.000 -0.001 0.000 0.875 77 D CB 1.742 42.597 40.800 0.092 0.000 1.136 77 D HN 0.320 nan 8.370 nan 0.000 0.469 78 P HA 0.031 nan 4.420 nan 0.000 0.249 78 P C 0.671 177.620 177.300 -0.585 0.000 1.229 78 P CA 0.246 63.025 63.100 -0.536 0.000 0.788 78 P CB 0.129 31.392 31.700 -0.727 0.000 1.072 79 F N -0.434 119.542 119.950 0.044 0.000 2.553 79 F HA 0.296 4.823 4.527 0.000 0.000 0.282 79 F C 1.539 177.370 175.800 0.051 0.000 1.089 79 F CA -0.438 57.579 58.000 0.027 0.000 1.411 79 F CB -0.745 38.241 39.000 -0.025 0.000 1.125 79 F HN -0.329 nan 8.300 nan 0.000 0.610 80 R N 1.339 121.969 120.500 0.216 0.000 2.484 80 R HA 0.227 4.567 4.340 -0.000 0.000 0.293 80 R C 1.290 177.663 176.300 0.121 0.000 1.023 80 R CA 0.380 56.579 56.100 0.166 0.000 1.037 80 R CB 0.857 31.252 30.300 0.159 0.000 0.951 80 R HN 0.273 nan 8.270 nan 0.000 0.418 81 A N 4.291 127.182 122.820 0.119 0.000 1.883 81 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 81 A C 0.927 178.567 177.584 0.094 0.000 1.186 81 A CA 1.641 53.736 52.037 0.096 0.000 0.624 81 A CB -0.272 18.784 19.000 0.093 0.000 0.822 81 A HN 0.756 nan 8.150 nan 0.000 0.444 82 A N -0.041 122.860 122.820 0.135 0.000 2.409 82 A HA 0.461 4.781 4.320 -0.000 0.000 0.267 82 A C 0.279 177.932 177.584 0.115 0.000 1.127 82 A CA -0.407 51.719 52.037 0.148 0.000 0.795 82 A CB -0.066 19.134 19.000 0.333 0.000 1.061 82 A HN 0.288 nan 8.150 nan 0.000 0.502 83 K N 2.359 122.780 120.400 0.035 0.000 2.405 83 K HA 0.135 4.455 4.320 -0.000 0.000 0.276 83 K C -0.304 176.313 176.600 0.028 0.000 1.099 83 K CA 1.065 57.362 56.287 0.015 0.000 1.120 83 K CB -0.389 32.101 32.500 -0.016 0.000 0.877 83 K HN 0.642 nan 8.250 nan 0.000 0.472 84 T N 4.726 119.311 114.554 0.051 0.000 2.876 84 T HA 0.449 4.799 4.350 -0.000 0.000 0.289 84 T C -1.285 173.417 174.700 0.002 0.000 1.014 84 T CA -0.759 61.378 62.100 0.061 0.000 0.986 84 T CB 1.114 70.048 68.868 0.111 0.000 1.021 84 T HN 0.429 nan 8.240 nan 0.000 0.458 85 L N 3.527 124.728 121.223 -0.036 0.000 2.305 85 L HA 0.508 4.848 4.340 -0.000 0.000 0.284 85 L C -0.554 176.242 176.870 -0.124 0.000 1.013 85 L CA -0.253 54.536 54.840 -0.086 0.000 0.819 85 L CB 0.566 42.550 42.059 -0.124 0.000 1.227 85 L HN 0.588 nan 8.230 nan 0.000 0.417 86 N N 6.185 124.818 118.700 -0.112 0.000 2.456 86 N HA 0.674 5.414 4.740 -0.000 0.000 0.288 86 N C -1.167 174.265 175.510 -0.130 0.000 1.059 86 N CA -0.493 52.477 53.050 -0.135 0.000 0.946 86 N CB 1.401 39.789 38.487 -0.165 0.000 1.150 86 N HN 0.486 nan 8.380 nan 0.000 0.479 87 I N 1.192 121.706 120.570 -0.094 0.000 2.656 87 I HA 0.283 4.453 4.170 -0.000 0.000 0.292 87 I C -0.987 175.150 176.117 0.033 0.000 1.144 87 I CA -1.053 60.195 61.300 -0.086 0.000 1.038 87 I CB 2.008 39.913 38.000 -0.158 0.000 1.244 87 I HN 0.401 nan 8.210 nan 0.000 0.420 88 N N 4.023 122.675 118.700 -0.081 0.000 2.509 88 N HA 0.633 5.373 4.740 -0.000 0.000 0.287 88 N C -1.139 174.294 175.510 -0.128 0.000 1.121 88 N CA -0.088 52.952 53.050 -0.017 0.000 0.977 88 N CB 1.098 39.517 38.487 -0.114 0.000 1.167 88 N HN 0.257 nan 8.380 nan 0.000 0.476 89 F N 0.166 119.990 119.950 -0.210 0.000 2.611 89 F HA 0.545 5.072 4.527 0.000 0.000 0.324 89 F C -0.276 175.378 175.800 -0.244 0.000 1.061 89 F CA -0.844 57.051 58.000 -0.176 0.000 0.954 89 F CB 0.976 39.956 39.000 -0.033 0.000 1.301 89 F HN 0.232 nan 8.300 nan 0.000 0.482 90 F N 0.782 120.872 119.950 0.234 0.000 2.450 90 F HA 0.608 5.135 4.527 -0.000 0.000 0.332 90 F C -0.254 175.666 175.800 0.200 0.000 1.093 90 F CA -1.140 56.945 58.000 0.141 0.000 1.003 90 F CB 1.495 40.571 39.000 0.126 0.000 1.151 90 F HN -0.073 nan 8.300 nan 0.000 0.474 91 V N 3.749 123.807 119.914 0.241 0.000 2.406 91 V HA 0.254 4.374 4.120 -0.000 0.000 0.272 91 V C 0.000 176.111 176.094 0.028 0.000 1.043 91 V CA -0.437 61.942 62.300 0.132 0.000 0.915 91 V CB 0.295 32.146 31.823 0.046 0.000 0.988 91 V HN 0.707 nan 8.190 nan 0.000 0.466 92 H N 2.002 121.093 119.070 0.034 0.000 2.771 92 H HA 0.361 4.917 4.556 -0.000 0.000 0.367 92 H C -0.922 174.365 175.328 -0.067 0.000 1.172 92 H CA -0.779 55.273 56.048 0.008 0.000 1.186 92 H CB 2.461 32.228 29.762 0.009 0.000 1.790 92 H HN 0.681 nan 8.280 nan 0.000 0.556 93 D N 1.224 121.667 120.400 0.071 0.000 2.312 93 D HA 0.110 4.750 4.640 -0.000 0.000 0.252 93 D C -1.684 174.542 176.300 -0.122 0.000 1.150 93 D CA -1.685 52.294 54.000 -0.036 0.000 0.870 93 D CB 1.525 42.370 40.800 0.075 0.000 1.153 93 D HN 0.098 nan 8.370 nan 0.000 0.457 94 P HA -0.186 nan 4.420 nan 0.000 0.215 94 P C 0.785 177.862 177.300 -0.371 0.000 1.163 94 P CA 1.443 64.250 63.100 -0.488 0.000 0.894 94 P CB -0.004 31.177 31.700 -0.864 0.000 0.791 95 F N -0.290 119.664 119.950 0.008 0.000 2.014 95 F HA -0.167 4.360 4.527 -0.000 0.000 0.295 95 F C 2.485 178.294 175.800 0.015 0.000 1.145 95 F CA 1.782 59.787 58.000 0.008 0.000 1.178 95 F CB -2.408 36.594 39.000 0.004 0.000 0.972 95 F HN -0.078 nan 8.300 nan 0.000 0.476 96 T N -1.903 112.796 114.554 0.242 0.000 3.085 96 T HA 0.056 4.406 4.350 -0.000 0.000 0.263 96 T C 1.166 175.926 174.700 0.100 0.000 1.127 96 T CA 0.544 62.730 62.100 0.144 0.000 1.103 96 T CB -0.333 68.616 68.868 0.135 0.000 0.921 96 T HN 0.203 nan 8.240 nan 0.000 0.510 97 L N 0.057 121.332 121.223 0.088 0.000 4.232 97 L HA -0.132 4.208 4.340 -0.000 0.000 0.415 97 L C 0.161 177.165 176.870 0.223 0.000 1.168 97 L CA 0.661 55.559 54.840 0.096 0.000 0.966 97 L CB -1.132 40.942 42.059 0.025 0.000 2.052 97 L HN 0.388 nan 8.230 nan 0.000 0.887 98 E N 0.969 121.266 120.200 0.162 0.000 2.259 98 E HA 0.272 4.622 4.350 -0.000 0.000 0.281 98 E C -2.121 174.502 176.600 0.037 0.000 1.037 98 E CA -1.826 54.640 56.400 0.109 0.000 0.854 98 E CB 0.847 30.591 29.700 0.074 0.000 1.051 98 E HN 0.021 nan 8.360 nan 0.000 0.409 99 P HA -0.106 nan 4.420 nan 0.000 0.261 99 P C -0.625 176.586 177.300 -0.149 0.000 1.183 99 P CA 0.245 63.114 63.100 -0.385 0.000 0.761 99 P CB -0.081 31.407 31.700 -0.353 0.000 0.785 100 Y N 3.765 123.897 120.300 -0.280 0.000 2.632 100 Y HA -0.019 4.531 4.550 -0.000 0.000 0.329 100 Y C 1.615 177.380 175.900 -0.225 0.000 1.174 100 Y CA -0.300 57.667 58.100 -0.221 0.000 1.469 100 Y CB 0.245 38.545 38.460 -0.266 0.000 1.242 100 Y HN 0.431 nan 8.280 nan 0.000 0.540 101 S N 4.988 120.418 115.700 -0.450 0.000 2.507 101 S HA -0.070 4.400 4.470 -0.000 0.000 0.235 101 S C 1.221 175.429 174.600 -0.653 0.000 0.988 101 S CA 0.834 58.752 58.200 -0.471 0.000 0.944 101 S CB -0.141 62.888 63.200 -0.286 0.000 0.762 101 S HN 0.813 nan 8.310 nan 0.000 0.526 102 R N 0.869 120.650 120.500 -1.197 0.000 2.432 102 R HA 0.240 4.580 4.340 -0.000 0.000 0.260 102 R C -0.541 175.400 176.300 -0.599 0.000 0.935 102 R CA 0.077 55.675 56.100 -0.836 0.000 1.080 102 R CB -0.094 29.749 30.300 -0.762 0.000 1.155 102 R HN 0.392 nan 8.270 nan 0.000 0.531 103 D N 1.688 121.744 120.400 -0.573 0.000 2.316 103 D HA 0.119 4.759 4.640 -0.000 0.000 0.245 103 D C -1.762 174.419 176.300 -0.199 0.000 1.171 103 D CA -2.500 51.354 54.000 -0.244 0.000 0.856 103 D CB 1.784 42.509 40.800 -0.124 0.000 1.090 103 D HN -0.187 nan 8.370 nan 0.000 0.476 104 P HA -0.151 nan 4.420 nan 0.000 0.216 104 P C 1.048 178.142 177.300 -0.343 0.000 1.150 104 P CA 1.271 64.250 63.100 -0.202 0.000 0.843 104 P CB 0.208 31.868 31.700 -0.066 0.000 0.787 105 R N -1.096 119.116 120.500 -0.479 0.000 2.148 105 R HA -0.045 4.295 4.340 -0.000 0.000 0.227 105 R C 1.923 178.215 176.300 -0.013 0.000 1.103 105 R CA 1.259 57.084 56.100 -0.457 0.000 0.983 105 R CB -0.752 29.199 30.300 -0.582 0.000 0.874 105 R HN 0.380 nan 8.270 nan 0.000 0.451 106 N N 0.356 119.039 118.700 -0.029 0.000 2.216 106 N HA -0.063 4.677 4.740 -0.000 0.000 0.183 106 N C 1.591 176.998 175.510 -0.172 0.000 1.017 106 N CA 0.500 53.513 53.050 -0.062 0.000 0.861 106 N CB 0.112 38.505 38.487 -0.157 0.000 0.986 106 N HN 0.032 nan 8.380 nan 0.000 0.428 107 I N 1.510 121.918 120.570 -0.270 0.000 2.226 107 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 107 I C 2.471 178.420 176.117 -0.279 0.000 1.100 107 I CA 0.958 62.013 61.300 -0.409 0.000 1.374 107 I CB -1.563 36.035 38.000 -0.670 0.000 1.057 107 I HN 0.097 nan 8.210 nan 0.000 0.413 108 A N 0.688 123.416 122.820 -0.153 0.000 1.933 108 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 108 A C 2.563 180.138 177.584 -0.014 0.000 1.175 108 A CA 1.690 53.705 52.037 -0.037 0.000 0.628 108 A CB -0.639 18.422 19.000 0.101 0.000 0.814 108 A HN 0.377 nan 8.150 nan 0.000 0.444 109 R N -0.094 120.402 120.500 -0.006 0.000 2.075 109 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 109 R C 2.039 178.307 176.300 -0.054 0.000 1.126 109 R CA 1.664 57.750 56.100 -0.023 0.000 0.963 109 R CB -0.229 30.032 30.300 -0.064 0.000 0.858 109 R HN 0.473 nan 8.270 nan 0.000 0.435 110 K N -0.071 120.276 120.400 -0.088 0.000 2.097 110 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 110 K C 2.053 178.651 176.600 -0.003 0.000 1.049 110 K CA 1.290 57.533 56.287 -0.073 0.000 0.933 110 K CB -0.102 32.316 32.500 -0.137 0.000 0.717 110 K HN 0.240 nan 8.250 nan 0.000 0.442 111 A N 1.702 124.514 122.820 -0.013 0.000 1.902 111 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 111 A C 1.878 179.538 177.584 0.128 0.000 1.181 111 A CA 1.429 53.511 52.037 0.075 0.000 0.623 111 A CB -0.303 18.727 19.000 0.050 0.000 0.818 111 A HN 0.293 nan 8.150 nan 0.000 0.443 112 E N -0.186 120.055 120.200 0.068 0.000 2.106 112 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 112 E C 1.790 178.419 176.600 0.048 0.000 0.984 112 E CA 1.244 57.678 56.400 0.056 0.000 0.806 112 E CB -0.276 29.433 29.700 0.015 0.000 0.750 112 E HN 0.758 nan 8.360 nan 0.000 0.458 113 N N -0.048 118.679 118.700 0.044 0.000 2.188 113 N HA -0.165 4.575 4.740 -0.000 0.000 0.184 113 N C 1.753 177.306 175.510 0.071 0.000 1.018 113 N CA 0.616 53.688 53.050 0.036 0.000 0.858 113 N CB -0.120 38.377 38.487 0.017 0.000 0.989 113 N HN 0.171 nan 8.380 nan 0.000 0.426 114 Y N 1.752 122.048 120.300 -0.007 0.000 2.242 114 Y HA -0.103 4.447 4.550 0.000 0.000 0.291 114 Y C 2.216 178.127 175.900 0.019 0.000 1.137 114 Y CA 0.956 59.058 58.100 0.004 0.000 1.181 114 Y CB -0.143 38.320 38.460 0.005 0.000 0.989 114 Y HN 0.047 nan 8.280 nan 0.000 0.527 115 L N 0.244 121.442 121.223 -0.040 0.000 2.012 115 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 115 L C 2.226 179.020 176.870 -0.126 0.000 1.073 115 L CA 2.074 56.858 54.840 -0.093 0.000 0.748 115 L CB -0.582 41.502 42.059 0.043 0.000 0.891 115 L HN 0.419 nan 8.230 nan 0.000 0.431 116 I N -0.239 120.290 120.570 -0.068 0.000 2.226 116 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 116 I C 2.758 178.824 176.117 -0.085 0.000 1.100 116 I CA 1.475 62.743 61.300 -0.053 0.000 1.374 116 I CB -0.339 37.648 38.000 -0.022 0.000 1.057 116 I HN 0.397 nan 8.210 nan 0.000 0.413 117 S N 0.156 115.785 115.700 -0.118 0.000 2.423 117 S HA -0.169 4.301 4.470 -0.000 0.000 0.231 117 S C 2.015 176.511 174.600 -0.173 0.000 1.014 117 S CA 1.472 59.602 58.200 -0.117 0.000 0.965 117 S CB -0.985 62.172 63.200 -0.073 0.000 0.785 117 S HN 0.598 nan 8.310 nan 0.000 0.495 118 T N -2.803 111.576 114.554 -0.292 0.000 3.055 118 T HA 0.382 4.732 4.350 -0.000 0.000 0.265 118 T C 1.848 176.471 174.700 -0.127 0.000 1.111 118 T CA 1.021 62.967 62.100 -0.257 0.000 1.118 118 T CB -0.764 67.887 68.868 -0.362 0.000 0.909 118 T HN 1.225 nan 8.240 nan 0.000 0.501 119 G N 1.347 110.088 108.800 -0.098 0.000 2.212 119 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.266 119 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.266 119 G C 0.885 175.765 174.900 -0.033 0.000 0.978 119 G CA 0.422 45.492 45.100 -0.050 0.000 0.632 119 G HN 0.581 nan 8.290 nan 0.000 0.537 120 I N 0.757 121.301 120.570 -0.042 0.000 2.208 120 I HA 0.212 4.382 4.170 -0.000 0.000 0.245 120 I C 1.614 177.739 176.117 0.013 0.000 1.097 120 I CA 1.736 63.031 61.300 -0.008 0.000 1.363 120 I CB -0.306 37.694 38.000 -0.001 0.000 1.051 120 I HN 0.738 nan 8.210 nan 0.000 0.413 121 A N 0.281 123.107 122.820 0.011 0.000 2.564 121 A HA 0.405 4.725 4.320 -0.000 0.000 0.291 121 A C -0.975 176.623 177.584 0.024 0.000 1.102 121 A CA -0.174 51.884 52.037 0.035 0.000 0.660 121 A CB 0.619 19.659 19.000 0.067 0.000 1.283 121 A HN 0.200 nan 8.150 nan 0.000 0.430 122 D N -1.240 119.183 120.400 0.039 0.000 2.469 122 D HA 0.322 4.962 4.640 -0.000 0.000 0.213 122 D C 0.035 176.332 176.300 -0.005 0.000 1.135 122 D CA 0.622 54.634 54.000 0.020 0.000 0.834 122 D CB 0.738 41.556 40.800 0.029 0.000 1.009 122 D HN 0.364 nan 8.370 nan 0.000 0.507 123 T N 0.109 114.650 114.554 -0.023 0.000 3.032 123 T HA 0.707 5.057 4.350 -0.000 0.000 0.312 123 T C -1.328 173.256 174.700 -0.193 0.000 1.078 123 T CA -0.785 61.210 62.100 -0.175 0.000 1.028 123 T CB 1.890 70.531 68.868 -0.378 0.000 1.091 123 T HN 0.170 nan 8.240 nan 0.000 0.457 124 A N 3.045 125.771 122.820 -0.157 0.000 2.285 124 A HA 0.722 5.042 4.320 -0.000 0.000 0.310 124 A C -1.116 176.476 177.584 0.013 0.000 1.266 124 A CA -0.606 51.439 52.037 0.014 0.000 0.832 124 A CB 0.265 19.435 19.000 0.283 0.000 1.163 124 A HN 0.862 nan 8.150 nan 0.000 0.499 125 Y N 1.321 121.657 120.300 0.060 0.000 2.313 125 Y HA 0.494 5.044 4.550 -0.000 0.000 0.332 125 Y C -0.462 175.400 175.900 -0.064 0.000 1.071 125 Y CA -0.072 58.050 58.100 0.036 0.000 1.169 125 Y CB 1.215 39.518 38.460 -0.261 0.000 1.192 125 Y HN 0.598 nan 8.280 nan 0.000 0.487 126 F N 1.374 121.428 119.950 0.173 0.000 2.493 126 F HA 0.596 5.123 4.527 -0.000 0.000 0.329 126 F C 0.404 176.238 175.800 0.056 0.000 1.126 126 F CA -1.082 56.894 58.000 -0.041 0.000 0.937 126 F CB 2.093 40.848 39.000 -0.409 0.000 1.146 126 F HN 0.504 nan 8.300 nan 0.000 0.442 127 G N 2.024 110.912 108.800 0.147 0.000 2.574 127 G HA2 0.674 4.634 3.960 -0.000 0.000 0.306 127 G HA3 0.674 4.634 3.960 -0.000 0.000 0.306 127 G C -1.534 173.432 174.900 0.110 0.000 1.334 127 G CA -0.695 44.483 45.100 0.130 0.000 0.954 127 G HN 0.847 nan 8.290 nan 0.000 0.500 128 A N 2.871 125.711 122.820 0.034 0.000 2.342 128 A HA 0.831 5.151 4.320 -0.000 0.000 0.323 128 A C -0.299 177.234 177.584 -0.085 0.000 1.125 128 A CA -0.796 51.300 52.037 0.098 0.000 0.785 128 A CB 1.250 20.433 19.000 0.305 0.000 1.221 128 A HN 0.633 nan 8.150 nan 0.000 0.463 129 E N 1.662 121.875 120.200 0.022 0.000 2.207 129 E HA 0.512 4.862 4.350 -0.000 0.000 0.250 129 E C -0.648 175.967 176.600 0.023 0.000 0.890 129 E CA -0.569 55.800 56.400 -0.050 0.000 0.749 129 E CB 1.805 31.501 29.700 -0.007 0.000 1.193 129 E HN 0.686 nan 8.360 nan 0.000 0.423 130 A N 3.782 126.677 122.820 0.125 0.000 2.260 130 A HA 0.316 4.636 4.320 -0.000 0.000 0.314 130 A C -0.094 177.759 177.584 0.449 0.000 1.257 130 A CA -0.610 51.641 52.037 0.358 0.000 0.871 130 A CB 0.484 19.846 19.000 0.604 0.000 1.166 130 A HN 0.571 nan 8.150 nan 0.000 0.522 131 E N 0.873 121.191 120.200 0.196 0.000 2.319 131 E HA 0.605 4.955 4.350 -0.000 0.000 0.268 131 E C -0.803 175.756 176.600 -0.069 0.000 1.050 131 E CA -0.068 56.307 56.400 -0.042 0.000 0.878 131 E CB 1.176 30.778 29.700 -0.163 0.000 1.066 131 E HN 0.647 nan 8.360 nan 0.000 0.406 132 F N -1.221 118.481 119.950 -0.413 0.000 2.686 132 F HA 0.539 5.066 4.527 -0.000 0.000 0.311 132 F C -1.619 173.849 175.800 -0.553 0.000 1.128 132 F CA -1.254 56.358 58.000 -0.647 0.000 0.946 132 F CB 0.898 39.110 39.000 -1.313 0.000 1.336 132 F HN 0.273 nan 8.300 nan 0.000 0.457 133 Y N 1.587 121.782 120.300 -0.175 0.000 2.429 133 Y HA 0.694 5.244 4.550 0.000 0.000 0.342 133 Y C -0.313 175.386 175.900 -0.334 0.000 1.004 133 Y CA -0.920 56.968 58.100 -0.353 0.000 1.075 133 Y CB 2.055 40.270 38.460 -0.408 0.000 1.214 133 Y HN 0.480 nan 8.280 nan 0.000 0.455 134 I N 4.602 124.955 120.570 -0.360 0.000 2.330 134 I HA 0.316 4.486 4.170 -0.000 0.000 0.289 134 I C -0.931 174.967 176.117 -0.365 0.000 1.001 134 I CA -0.192 60.938 61.300 -0.283 0.000 1.193 134 I CB 0.561 38.310 38.000 -0.419 0.000 1.345 134 I HN 0.423 nan 8.210 nan 0.000 0.461 135 F N 3.534 123.565 119.950 0.134 0.000 2.613 135 F HA 0.364 4.891 4.527 0.000 0.000 0.342 135 F C 1.226 177.111 175.800 0.142 0.000 1.066 135 F CA -0.594 57.506 58.000 0.166 0.000 1.002 135 F CB 1.471 40.565 39.000 0.156 0.000 1.319 135 F HN 0.400 nan 8.300 nan 0.000 0.495 136 D N -0.612 120.015 120.400 0.379 0.000 2.380 136 D HA 0.069 4.709 4.640 -0.000 0.000 0.212 136 D C -0.084 176.301 176.300 0.142 0.000 1.021 136 D CA 0.818 54.939 54.000 0.202 0.000 0.884 136 D CB 0.713 41.612 40.800 0.166 0.000 1.001 136 D HN 0.399 nan 8.370 nan 0.000 0.506 137 S N -0.599 115.206 115.700 0.175 0.000 2.588 137 S HA 0.553 5.023 4.470 -0.000 0.000 0.269 137 S C -1.238 173.398 174.600 0.060 0.000 1.157 137 S CA -0.833 57.426 58.200 0.098 0.000 0.824 137 S CB 2.784 66.024 63.200 0.067 0.000 1.126 137 S HN -0.098 nan 8.310 nan 0.000 0.464 138 V N 1.426 121.374 119.914 0.057 0.000 2.817 138 V HA 0.851 4.971 4.120 -0.000 0.000 0.303 138 V C -1.260 174.864 176.094 0.050 0.000 1.151 138 V CA 0.516 62.849 62.300 0.055 0.000 0.929 138 V CB 1.667 33.550 31.823 0.101 0.000 1.030 138 V HN 1.820 nan 8.190 nan 0.000 0.427 139 S N 6.040 121.777 115.700 0.061 0.000 2.556 139 S HA 1.014 5.484 4.470 -0.000 0.000 0.271 139 S C -1.050 173.417 174.600 -0.222 0.000 1.135 139 S CA -0.554 57.584 58.200 -0.103 0.000 0.858 139 S CB 2.107 65.372 63.200 0.108 0.000 1.114 139 S HN 2.009 nan 8.310 nan 0.000 0.468 140 F N -1.348 118.314 119.950 -0.481 0.000 2.799 140 F HA 0.839 5.366 4.527 -0.000 0.000 0.316 140 F C -1.903 173.514 175.800 -0.639 0.000 1.155 140 F CA -0.808 56.590 58.000 -1.004 0.000 0.916 140 F CB 0.515 39.225 39.000 -0.484 0.000 1.294 140 F HN 0.847 nan 8.300 nan 0.000 0.447 141 D N -0.343 119.847 120.400 -0.350 0.000 2.710 141 D HA 0.550 5.190 4.640 -0.000 0.000 0.276 141 D C -1.849 174.466 176.300 0.025 0.000 1.267 141 D CA -0.532 53.451 54.000 -0.028 0.000 0.772 141 D CB 1.491 42.320 40.800 0.049 0.000 1.299 141 D HN 0.772 nan 8.370 nan 0.000 0.421 142 S N -0.194 115.538 115.700 0.053 0.000 2.779 142 S HA 0.689 5.159 4.470 -0.000 0.000 0.293 142 S C -1.034 173.592 174.600 0.044 0.000 1.150 142 S CA -0.655 57.571 58.200 0.042 0.000 1.057 142 S CB 0.437 63.653 63.200 0.026 0.000 1.021 142 S HN 0.504 nan 8.310 nan 0.000 0.485 143 R N 1.821 122.349 120.500 0.046 0.000 2.960 143 R HA 0.735 5.075 4.340 -0.000 0.000 0.249 143 R C 1.270 177.592 176.300 0.036 0.000 1.192 143 R CA -0.400 55.724 56.100 0.039 0.000 1.035 143 R CB 0.628 30.952 30.300 0.040 0.000 1.234 143 R HN 0.588 nan 8.270 nan 0.000 0.493 144 A N 0.983 123.823 122.820 0.033 0.000 1.902 144 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 144 A C 1.221 178.833 177.584 0.046 0.000 1.181 144 A CA 1.847 53.908 52.037 0.039 0.000 0.623 144 A CB -0.484 18.536 19.000 0.033 0.000 0.818 144 A HN 0.785 nan 8.150 nan 0.000 0.443 145 N N -0.871 117.846 118.700 0.028 0.000 2.203 145 N HA 0.319 5.059 4.740 -0.000 0.000 0.207 145 N C 0.363 175.850 175.510 -0.040 0.000 1.130 145 N CA 0.937 53.997 53.050 0.016 0.000 0.861 145 N CB 0.536 39.031 38.487 0.013 0.000 1.005 145 N HN 0.450 nan 8.380 nan 0.000 0.507 146 G N -1.193 107.587 108.800 -0.033 0.000 2.466 146 G HA2 0.455 4.415 3.960 -0.000 0.000 0.291 146 G HA3 0.455 4.415 3.960 -0.000 0.000 0.291 146 G C -2.106 172.795 174.900 0.001 0.000 1.460 146 G CA -0.410 44.647 45.100 -0.072 0.000 0.791 146 G HN 0.194 nan 8.290 nan 0.000 0.505 147 S N -1.239 114.472 115.700 0.017 0.000 2.552 147 S HA 0.867 5.337 4.470 -0.000 0.000 0.272 147 S C -1.539 173.161 174.600 0.167 0.000 1.150 147 S CA -0.322 57.928 58.200 0.083 0.000 0.849 147 S CB 1.188 64.405 63.200 0.029 0.000 1.113 147 S HN 1.998 nan 8.310 nan 0.000 0.458 148 F N 1.750 121.705 119.950 0.009 0.000 2.773 148 F HA 0.850 5.377 4.527 -0.000 0.000 0.314 148 F C -2.008 173.870 175.800 0.130 0.000 1.160 148 F CA -1.127 56.870 58.000 -0.005 0.000 0.920 148 F CB 0.781 39.739 39.000 -0.069 0.000 1.323 148 F HN 0.757 nan 8.300 nan 0.000 0.457 149 Y N 0.302 120.491 120.300 -0.184 0.000 2.581 149 Y HA 0.792 5.341 4.550 -0.000 0.000 0.337 149 Y C -1.819 174.101 175.900 0.034 0.000 1.108 149 Y CA -1.163 56.780 58.100 -0.261 0.000 1.033 149 Y CB 1.952 40.284 38.460 -0.212 0.000 1.318 149 Y HN 0.970 nan 8.280 nan 0.000 0.459 150 E N 2.443 122.699 120.200 0.093 0.000 2.415 150 E HA 0.541 4.891 4.350 -0.000 0.000 0.302 150 E C -2.144 174.437 176.600 -0.032 0.000 0.907 150 E CA -0.788 55.589 56.400 -0.038 0.000 0.798 150 E CB 1.829 31.576 29.700 0.080 0.000 1.315 150 E HN 1.073 nan 8.360 nan 0.000 0.396 151 V N 0.992 120.786 119.914 -0.200 0.000 2.630 151 V HA 0.888 5.008 4.120 -0.000 0.000 0.305 151 V C -0.507 175.424 176.094 -0.273 0.000 1.046 151 V CA -0.533 61.506 62.300 -0.434 0.000 0.934 151 V CB 1.857 33.038 31.823 -1.070 0.000 1.003 151 V HN 0.720 nan 8.190 nan 0.000 0.451 152 D N 1.333 121.716 120.400 -0.028 0.000 2.602 152 D HA 0.830 5.470 4.640 -0.000 0.000 0.236 152 D C -1.105 175.508 176.300 0.522 0.000 1.209 152 D CA 0.134 54.337 54.000 0.339 0.000 0.831 152 D CB 2.449 43.387 40.800 0.230 0.000 1.478 152 D HN 1.216 nan 8.370 nan 0.000 0.438 153 A N 2.291 125.434 122.820 0.539 0.000 2.459 153 A HA 0.446 4.766 4.320 -0.000 0.000 0.296 153 A C 0.985 178.639 177.584 0.117 0.000 1.039 153 A CA -0.572 51.678 52.037 0.356 0.000 0.698 153 A CB 0.640 19.886 19.000 0.410 0.000 1.261 153 A HN 0.561 nan 8.150 nan 0.000 0.405 154 I N 1.430 122.046 120.570 0.077 0.000 2.145 154 I HA -0.304 3.866 4.170 -0.000 0.000 0.244 154 I C 2.300 178.362 176.117 -0.091 0.000 1.075 154 I CA 2.327 63.621 61.300 -0.010 0.000 1.332 154 I CB 0.002 37.993 38.000 -0.015 0.000 1.033 154 I HN 0.751 nan 8.210 nan 0.000 0.410 155 S N 0.321 115.967 115.700 -0.090 0.000 2.660 155 S HA 0.202 4.672 4.470 -0.000 0.000 0.227 155 S C 0.958 175.410 174.600 -0.247 0.000 0.948 155 S CA -0.231 57.893 58.200 -0.128 0.000 0.948 155 S CB -0.751 62.389 63.200 -0.100 0.000 0.779 155 S HN 0.338 nan 8.310 nan 0.000 0.487 156 G N 1.799 110.275 108.800 -0.540 0.000 2.398 156 G HA2 0.208 4.168 3.960 -0.000 0.000 0.246 156 G HA3 0.208 4.168 3.960 -0.000 0.000 0.246 156 G C 0.868 175.035 174.900 -1.222 0.000 1.289 156 G CA -0.521 43.755 45.100 -1.372 0.000 0.869 156 G HN 0.671 nan 8.290 nan 0.000 0.543 157 W N 1.562 122.407 121.300 -0.758 0.000 2.480 157 W HA -0.065 4.595 4.660 -0.000 0.000 0.257 157 W C 1.061 177.471 176.519 -0.182 0.000 1.235 157 W CA 0.431 57.584 57.345 -0.321 0.000 1.218 157 W CB -0.712 28.692 29.460 -0.093 0.000 1.131 157 W HN 0.821 nan 8.180 nan 0.000 0.606 158 W N 1.350 122.474 121.300 -0.294 0.000 3.256 158 W HA 0.270 4.930 4.660 0.000 0.000 0.269 158 W C 0.738 177.212 176.519 -0.076 0.000 1.310 158 W CA 0.070 57.287 57.345 -0.213 0.000 1.673 158 W CB -1.392 27.775 29.460 -0.489 0.000 1.115 158 W HN -0.301 nan 8.180 nan 0.000 0.686 159 N N 0.852 119.351 118.700 -0.335 0.000 2.238 159 N HA -0.026 4.714 4.740 -0.000 0.000 0.222 159 N C 1.523 176.981 175.510 -0.086 0.000 1.133 159 N CA 1.128 54.080 53.050 -0.164 0.000 0.854 159 N CB -0.031 38.302 38.487 -0.256 0.000 1.041 159 N HN 0.330 nan 8.380 nan 0.000 0.510 160 T N -3.171 111.356 114.554 -0.044 0.000 2.881 160 T HA -0.085 4.265 4.350 -0.000 0.000 0.270 160 T C 1.818 176.514 174.700 -0.007 0.000 1.068 160 T CA 1.323 63.410 62.100 -0.023 0.000 1.131 160 T CB -0.319 68.550 68.868 0.002 0.000 0.871 160 T HN 0.155 nan 8.240 nan 0.000 0.479 161 G N 0.850 109.657 108.800 0.012 0.000 2.985 161 G HA2 0.483 4.443 3.960 -0.000 0.000 0.209 161 G HA3 0.483 4.443 3.960 -0.000 0.000 0.209 161 G C 0.566 175.472 174.900 0.009 0.000 1.165 161 G CA -0.026 45.083 45.100 0.015 0.000 0.776 161 G HN 0.847 nan 8.290 nan 0.000 0.541 162 A N 0.514 123.335 122.820 0.002 0.000 2.545 162 A HA 0.548 4.868 4.320 -0.000 0.000 0.253 162 A C 1.791 179.374 177.584 -0.001 0.000 1.074 162 A CA 0.576 52.614 52.037 0.002 0.000 0.760 162 A CB 0.439 19.436 19.000 -0.006 0.000 1.005 162 A HN 0.697 nan 8.150 nan 0.000 0.506 163 A N 2.892 125.712 122.820 0.001 0.000 1.902 163 A HA 0.241 4.561 4.320 -0.000 0.000 0.217 163 A C 1.373 178.955 177.584 -0.003 0.000 1.181 163 A CA 2.042 54.079 52.037 -0.001 0.000 0.623 163 A CB -0.539 18.460 19.000 -0.001 0.000 0.818 163 A HN 1.650 nan 8.150 nan 0.000 0.443 164 T N -3.969 110.583 114.554 -0.003 0.000 2.843 164 T HA 0.539 4.889 4.350 -0.000 0.000 0.302 164 T C -0.846 173.851 174.700 -0.005 0.000 1.232 164 T CA -1.013 61.084 62.100 -0.005 0.000 1.009 164 T CB 1.578 70.443 68.868 -0.005 0.000 1.254 164 T HN 0.091 nan 8.240 nan 0.000 0.504 165 E N 0.176 120.371 120.200 -0.007 0.000 2.397 165 E HA 0.468 4.818 4.350 -0.000 0.000 0.254 165 E C 1.667 178.265 176.600 -0.003 0.000 1.231 165 E CA 0.120 56.516 56.400 -0.007 0.000 0.954 165 E CB 0.426 30.119 29.700 -0.012 0.000 1.024 165 E HN 0.850 nan 8.360 nan 0.000 0.481 166 A N 1.415 124.236 122.820 0.001 0.000 1.917 166 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 166 A C 1.543 179.125 177.584 -0.004 0.000 1.182 166 A CA 2.369 54.408 52.037 0.003 0.000 0.633 166 A CB -0.550 18.456 19.000 0.011 0.000 0.819 166 A HN 0.709 nan 8.150 nan 0.000 0.448 167 D N -1.691 118.706 120.400 -0.007 0.000 2.183 167 D HA -0.055 4.585 4.640 -0.000 0.000 0.205 167 D C 0.313 176.607 176.300 -0.010 0.000 0.962 167 D CA 0.754 54.748 54.000 -0.010 0.000 0.849 167 D CB -0.245 40.548 40.800 -0.013 0.000 0.978 167 D HN 0.340 nan 8.370 nan 0.000 0.488 168 N N -0.018 118.680 118.700 -0.002 0.000 2.500 168 N HA 0.169 4.909 4.740 -0.000 0.000 0.291 168 N C -0.368 175.148 175.510 0.010 0.000 1.092 168 N CA -0.453 52.595 53.050 -0.003 0.000 0.890 168 N CB 1.685 40.168 38.487 -0.007 0.000 1.466 168 N HN -0.089 nan 8.380 nan 0.000 0.507 169 R N 2.003 122.516 120.500 0.023 0.000 2.359 169 R HA 0.286 4.626 4.340 -0.000 0.000 0.231 169 R C 0.984 177.352 176.300 0.114 0.000 0.913 169 R CA 0.273 56.409 56.100 0.060 0.000 1.075 169 R CB 0.054 30.387 30.300 0.055 0.000 1.087 169 R HN 0.806 nan 8.270 nan 0.000 0.515 170 G N 0.843 109.679 108.800 0.059 0.000 2.562 170 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.250 170 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.250 170 G C -0.210 174.764 174.900 0.123 0.000 1.269 170 G CA -0.036 45.079 45.100 0.026 0.000 0.919 170 G HN 0.399 nan 8.290 nan 0.000 0.574 171 Y N -0.748 119.544 120.300 -0.013 0.000 4.177 171 Y HA -0.237 4.313 4.550 -0.000 0.000 0.227 171 Y C 1.974 177.855 175.900 -0.032 0.000 1.154 171 Y CA 1.740 59.836 58.100 -0.008 0.000 1.887 171 Y CB -1.543 36.909 38.460 -0.013 0.000 1.594 171 Y HN 0.596 nan 8.280 nan 0.000 0.668 172 K N -0.462 119.943 120.400 0.009 0.000 2.276 172 K HA 0.186 4.506 4.320 -0.000 0.000 0.198 172 K C 0.742 177.327 176.600 -0.025 0.000 1.052 172 K CA 0.711 56.985 56.287 -0.022 0.000 0.984 172 K CB 0.328 32.780 32.500 -0.079 0.000 0.836 172 K HN 0.127 nan 8.250 nan 0.000 0.490 173 V N 2.077 121.926 119.914 -0.108 0.000 2.814 173 V HA -0.012 4.108 4.120 -0.000 0.000 0.307 173 V C 0.319 176.184 176.094 -0.382 0.000 1.089 173 V CA -0.210 61.944 62.300 -0.243 0.000 1.212 173 V CB 0.077 31.646 31.823 -0.423 0.000 0.912 173 V HN 0.213 nan 8.190 nan 0.000 0.497 174 R N 2.487 122.768 120.500 -0.366 0.000 2.280 174 R HA 0.334 4.674 4.340 -0.000 0.000 0.326 174 R C -0.291 175.684 176.300 -0.541 0.000 1.080 174 R CA -0.470 55.378 56.100 -0.420 0.000 1.002 174 R CB 0.075 30.140 30.300 -0.392 0.000 1.136 174 R HN 0.956 nan 8.270 nan 0.000 0.509 175 H N 1.603 120.452 119.070 -0.369 0.000 2.607 175 H HA 0.163 4.719 4.556 0.000 0.000 0.367 175 H C -0.005 175.081 175.328 -0.403 0.000 1.181 175 H CA -0.100 55.761 56.048 -0.312 0.000 1.402 175 H CB 0.904 30.538 29.762 -0.213 0.000 1.474 175 H HN 0.133 nan 8.280 nan 0.000 0.596 176 K N 1.193 121.572 120.400 -0.035 0.000 2.185 176 K HA 0.241 4.561 4.320 -0.000 0.000 0.271 176 K C 1.010 177.614 176.600 0.007 0.000 1.013 176 K CA 0.613 56.910 56.287 0.017 0.000 0.943 176 K CB 1.432 33.954 32.500 0.038 0.000 0.998 176 K HN 1.029 nan 8.250 nan 0.000 0.468 177 G N 0.728 109.567 108.800 0.065 0.000 2.561 177 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.203 177 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.203 177 G C 0.264 175.192 174.900 0.046 0.000 1.101 177 G CA -0.227 44.895 45.100 0.036 0.000 0.711 177 G HN 0.940 nan 8.290 nan 0.000 0.511 178 G N -1.323 107.483 108.800 0.010 0.000 2.761 178 G HA2 0.553 4.513 3.960 -0.000 0.000 0.296 178 G HA3 0.553 4.513 3.960 -0.000 0.000 0.296 178 G C -0.634 174.197 174.900 -0.115 0.000 1.416 178 G CA -0.278 44.824 45.100 0.004 0.000 1.105 178 G HN 0.408 nan 8.290 nan 0.000 0.565 179 Y N 1.079 121.148 120.300 -0.385 0.000 2.571 179 Y HA 0.314 4.864 4.550 -0.000 0.000 0.275 179 Y C 0.387 176.024 175.900 -0.439 0.000 1.179 179 Y CA -0.356 57.493 58.100 -0.418 0.000 1.242 179 Y CB 0.547 38.747 38.460 -0.434 0.000 1.126 179 Y HN 0.415 nan 8.280 nan 0.000 0.524 180 F N 0.863 120.880 119.950 0.112 0.000 2.761 180 F HA 0.344 4.871 4.527 -0.000 0.000 0.367 180 F C -2.060 173.765 175.800 0.041 0.000 1.386 180 F CA -3.315 54.724 58.000 0.066 0.000 1.177 180 F CB -0.659 38.370 39.000 0.049 0.000 1.092 180 F HN -0.078 nan 8.300 nan 0.000 0.517 181 P HA 0.177 nan 4.420 nan 0.000 0.269 181 P C 0.188 177.549 177.300 0.101 0.000 1.215 181 P CA 0.042 63.203 63.100 0.102 0.000 0.780 181 P CB 1.709 33.453 31.700 0.074 0.000 0.898 182 V N -0.819 119.137 119.914 0.071 0.000 3.385 182 V HA 0.556 4.676 4.120 -0.000 0.000 0.301 182 V C 0.563 176.672 176.094 0.025 0.000 1.082 182 V CA -0.756 61.572 62.300 0.045 0.000 1.085 182 V CB -0.549 31.289 31.823 0.026 0.000 1.152 182 V HN 0.795 nan 8.190 nan 0.000 0.465 183 A N 2.097 124.913 122.820 -0.007 0.000 2.466 183 A HA 0.465 4.785 4.320 -0.000 0.000 0.238 183 A C -0.621 176.897 177.584 -0.110 0.000 1.074 183 A CA -0.399 51.604 52.037 -0.058 0.000 0.774 183 A CB -0.585 18.375 19.000 -0.068 0.000 1.015 183 A HN 0.952 nan 8.150 nan 0.000 0.498 184 P HA 0.010 nan 4.420 nan 0.000 0.249 184 P C 0.271 177.474 177.300 -0.162 0.000 1.229 184 P CA 0.431 63.339 63.100 -0.321 0.000 0.788 184 P CB -0.010 31.304 31.700 -0.642 0.000 1.072 185 N N 0.428 119.140 118.700 0.020 0.000 2.166 185 N HA -0.110 4.630 4.740 -0.000 0.000 0.186 185 N C 0.708 176.270 175.510 0.086 0.000 1.019 185 N CA 0.968 54.116 53.050 0.164 0.000 0.856 185 N CB -0.457 38.145 38.487 0.193 0.000 0.993 185 N HN 0.132 nan 8.380 nan 0.000 0.426 186 D N 0.717 121.149 120.400 0.054 0.000 2.365 186 D HA 0.073 4.713 4.640 -0.000 0.000 0.237 186 D C -0.091 176.205 176.300 -0.007 0.000 1.190 186 D CA 0.072 54.114 54.000 0.070 0.000 0.867 186 D CB 0.448 41.293 40.800 0.076 0.000 1.050 186 D HN 0.189 nan 8.370 nan 0.000 0.491 187 Q N 2.933 122.690 119.800 -0.073 0.000 2.246 187 Q HA 0.022 4.362 4.340 -0.000 0.000 0.202 187 Q C -0.136 175.559 176.000 -0.510 0.000 0.883 187 Q CA 0.093 55.707 55.803 -0.315 0.000 0.952 187 Q CB 0.584 29.057 28.738 -0.442 0.000 1.078 187 Q HN 0.632 nan 8.270 nan 0.000 0.493 188 Y N -1.463 118.839 120.300 0.002 0.000 2.719 188 Y HA 0.109 4.659 4.550 -0.000 0.000 0.251 188 Y C 1.586 177.492 175.900 0.010 0.000 1.159 188 Y CA -0.303 57.801 58.100 0.006 0.000 1.166 188 Y CB 0.572 39.035 38.460 0.005 0.000 1.219 188 Y HN -0.135 nan 8.280 nan 0.000 0.551 189 V N 0.155 120.126 119.914 0.096 0.000 2.252 189 V HA -0.327 3.793 4.120 -0.000 0.000 0.249 189 V C 1.748 177.879 176.094 0.063 0.000 1.056 189 V CA 2.411 64.752 62.300 0.068 0.000 1.022 189 V CB -0.183 31.657 31.823 0.028 0.000 0.641 189 V HN 0.409 nan 8.190 nan 0.000 0.445 190 D N -0.464 119.962 120.400 0.044 0.000 2.144 190 D HA -0.115 4.525 4.640 -0.000 0.000 0.199 190 D C 2.117 178.455 176.300 0.063 0.000 0.984 190 D CA 0.954 54.978 54.000 0.041 0.000 0.834 190 D CB -0.176 40.636 40.800 0.020 0.000 0.955 190 D HN 0.325 nan 8.370 nan 0.000 0.465 191 L N 0.639 121.918 121.223 0.093 0.000 2.027 191 L HA -0.137 4.203 4.340 -0.000 0.000 0.206 191 L C 2.507 179.443 176.870 0.110 0.000 1.074 191 L CA 1.207 56.114 54.840 0.112 0.000 0.745 191 L CB -0.041 42.123 42.059 0.175 0.000 0.898 191 L HN -0.041 nan 8.230 nan 0.000 0.433 192 R N -0.277 120.299 120.500 0.126 0.000 2.096 192 R HA -0.182 4.158 4.340 -0.000 0.000 0.235 192 R C 1.752 178.108 176.300 0.092 0.000 1.127 192 R CA 1.595 57.766 56.100 0.118 0.000 0.968 192 R CB -0.317 30.046 30.300 0.106 0.000 0.861 192 R HN 0.441 nan 8.270 nan 0.000 0.440 193 D N 0.467 120.912 120.400 0.075 0.000 2.144 193 D HA -0.110 4.530 4.640 -0.000 0.000 0.200 193 D C 1.666 177.999 176.300 0.056 0.000 0.978 193 D CA 1.199 55.235 54.000 0.060 0.000 0.833 193 D CB 0.015 40.843 40.800 0.047 0.000 0.961 193 D HN 0.177 nan 8.370 nan 0.000 0.470 194 K N -0.157 120.279 120.400 0.059 0.000 2.057 194 K HA -0.021 4.299 4.320 -0.000 0.000 0.206 194 K C 2.230 178.865 176.600 0.058 0.000 1.050 194 K CA 0.808 57.129 56.287 0.057 0.000 0.935 194 K CB -0.055 32.484 32.500 0.065 0.000 0.715 194 K HN 0.139 nan 8.250 nan 0.000 0.439 195 M N 0.370 120.006 119.600 0.059 0.000 2.086 195 M HA -0.177 4.303 4.480 -0.000 0.000 0.261 195 M C 2.222 178.537 176.300 0.025 0.000 1.067 195 M CA 1.232 56.553 55.300 0.035 0.000 1.116 195 M CB -0.337 32.283 32.600 0.034 0.000 1.348 195 M HN 0.103 nan 8.290 nan 0.000 0.407 196 L N 0.189 121.443 121.223 0.051 0.000 2.046 196 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 196 L C 2.295 179.186 176.870 0.036 0.000 1.077 196 L CA 2.026 56.896 54.840 0.051 0.000 0.747 196 L CB -1.026 41.076 42.059 0.072 0.000 0.896 196 L HN 0.227 nan 8.230 nan 0.000 0.432 197 T N 0.028 114.604 114.554 0.036 0.000 2.746 197 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 197 T C 1.717 176.427 174.700 0.017 0.000 1.039 197 T CA 1.545 63.662 62.100 0.028 0.000 1.142 197 T CB -0.322 68.562 68.868 0.026 0.000 0.866 197 T HN 0.356 nan 8.240 nan 0.000 0.444 198 N N 1.123 119.829 118.700 0.010 0.000 2.188 198 N HA 0.056 4.796 4.740 -0.000 0.000 0.184 198 N C 1.859 177.373 175.510 0.006 0.000 1.018 198 N CA 0.736 53.779 53.050 -0.012 0.000 0.858 198 N CB -0.499 37.991 38.487 0.005 0.000 0.989 198 N HN 0.347 nan 8.380 nan 0.000 0.426 199 L N 0.504 121.715 121.223 -0.019 0.000 2.017 199 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 199 L C 2.140 179.103 176.870 0.155 0.000 1.073 199 L CA 0.888 55.690 54.840 -0.064 0.000 0.745 199 L CB -0.364 41.502 42.059 -0.321 0.000 0.894 199 L HN 0.098 nan 8.230 nan 0.000 0.432 200 I N 0.105 120.729 120.570 0.091 0.000 2.226 200 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 200 I C 1.950 178.112 176.117 0.075 0.000 1.100 200 I CA 1.104 62.464 61.300 0.100 0.000 1.374 200 I CB -0.365 37.674 38.000 0.065 0.000 1.057 200 I HN 0.351 nan 8.210 nan 0.000 0.413 201 N N -0.006 118.723 118.700 0.048 0.000 2.459 201 N HA -0.082 4.658 4.740 -0.000 0.000 0.181 201 N C 1.432 176.955 175.510 0.022 0.000 1.046 201 N CA 0.772 53.832 53.050 0.018 0.000 0.904 201 N CB -0.028 38.452 38.487 -0.011 0.000 0.964 201 N HN 0.089 nan 8.380 nan 0.000 0.444 202 S N -0.939 114.809 115.700 0.080 0.000 2.614 202 S HA 0.332 4.802 4.470 -0.000 0.000 0.230 202 S C 1.129 175.753 174.600 0.040 0.000 0.952 202 S CA 0.262 58.516 58.200 0.091 0.000 0.949 202 S CB -0.061 63.255 63.200 0.192 0.000 0.786 202 S HN 0.544 nan 8.310 nan 0.000 0.478 203 G N 0.868 109.676 108.800 0.013 0.000 2.176 203 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.253 203 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.253 203 G C 0.004 174.805 174.900 -0.165 0.000 0.979 203 G CA -0.409 44.632 45.100 -0.100 0.000 0.641 203 G HN 0.457 nan 8.290 nan 0.000 0.530 204 F N 1.170 121.052 119.950 -0.113 0.000 2.484 204 F HA 0.512 5.039 4.527 -0.000 0.000 0.360 204 F C 1.018 176.765 175.800 -0.088 0.000 1.101 204 F CA -0.575 57.336 58.000 -0.147 0.000 1.251 204 F CB 0.671 39.551 39.000 -0.200 0.000 1.132 204 F HN -0.097 nan 8.300 nan 0.000 0.570 205 I N 5.333 125.933 120.570 0.049 0.000 2.321 205 I HA 0.222 4.392 4.170 -0.000 0.000 0.291 205 I C -0.475 175.652 176.117 0.015 0.000 0.998 205 I CA -0.500 60.806 61.300 0.008 0.000 1.227 205 I CB 1.002 38.958 38.000 -0.074 0.000 1.368 205 I HN 0.304 nan 8.210 nan 0.000 0.466 206 L N 6.930 128.204 121.223 0.085 0.000 2.319 206 L HA 0.473 4.813 4.340 -0.000 0.000 0.281 206 L C 0.383 177.393 176.870 0.233 0.000 1.005 206 L CA -0.025 54.914 54.840 0.164 0.000 0.828 206 L CB 1.902 44.050 42.059 0.148 0.000 1.227 206 L HN 0.701 nan 8.230 nan 0.000 0.415 207 E N 1.828 122.283 120.200 0.425 0.000 4.369 207 E HA 0.295 4.645 4.350 -0.000 0.000 0.215 207 E C 0.559 177.142 176.600 -0.028 0.000 1.019 207 E CA -0.704 55.784 56.400 0.147 0.000 1.158 207 E CB 1.080 30.842 29.700 0.104 0.000 1.929 207 E HN 0.345 nan 8.360 nan 0.000 0.426 208 K N 0.449 120.765 120.400 -0.141 0.000 2.101 208 K HA -0.196 4.124 4.320 -0.000 0.000 0.232 208 K C 1.368 177.816 176.600 -0.253 0.000 0.906 208 K CA 1.706 57.883 56.287 -0.185 0.000 1.044 208 K CB -0.747 31.638 32.500 -0.192 0.000 0.641 208 K HN 0.424 nan 8.250 nan 0.000 0.636 209 G N 1.669 110.187 108.800 -0.470 0.000 3.782 209 G HA2 0.032 3.992 3.960 -0.000 0.000 0.288 209 G HA3 0.032 3.992 3.960 -0.000 0.000 0.288 209 G C -0.649 173.745 174.900 -0.845 0.000 1.300 209 G CA -0.252 44.568 45.100 -0.467 0.000 1.261 209 G HN 0.269 nan 8.290 nan 0.000 0.591 210 H N 0.824 119.666 119.070 -0.379 0.000 2.597 210 H HA 0.378 4.934 4.556 -0.000 0.000 0.303 210 H C -0.262 174.943 175.328 -0.206 0.000 1.057 210 H CA -0.423 55.435 56.048 -0.316 0.000 1.261 210 H CB 0.554 30.259 29.762 -0.096 0.000 1.397 210 H HN 0.498 nan 8.280 nan 0.000 0.461 211 H N 0.002 119.131 119.070 0.099 0.000 2.771 211 H HA 0.330 4.886 4.556 -0.000 0.000 0.367 211 H C -0.134 175.215 175.328 0.035 0.000 1.172 211 H CA -0.989 55.080 56.048 0.035 0.000 1.186 211 H CB 2.451 32.193 29.762 -0.033 0.000 1.790 211 H HN 0.487 nan 8.280 nan 0.000 0.556 212 E N 1.971 122.266 120.200 0.157 0.000 2.129 212 E HA 0.439 4.789 4.350 -0.000 0.000 0.268 212 E C -1.648 174.953 176.600 0.002 0.000 0.900 212 E CA -0.644 55.808 56.400 0.086 0.000 0.755 212 E CB 1.826 31.576 29.700 0.083 0.000 1.117 212 E HN 0.306 nan 8.360 nan 0.000 0.410 213 V N 3.150 123.029 119.914 -0.057 0.000 2.925 213 V HA 0.899 5.019 4.120 -0.000 0.000 0.311 213 V C -0.712 175.293 176.094 -0.148 0.000 1.104 213 V CA -0.084 62.107 62.300 -0.181 0.000 0.954 213 V CB 2.077 33.678 31.823 -0.370 0.000 1.022 213 V HN 0.730 nan 8.190 nan 0.000 0.427 214 G N 1.944 110.694 108.800 -0.083 0.000 2.682 214 G HA2 0.596 4.556 3.960 -0.000 0.000 0.300 214 G HA3 0.596 4.556 3.960 -0.000 0.000 0.300 214 G C -1.429 173.588 174.900 0.196 0.000 1.391 214 G CA -0.220 44.875 45.100 -0.007 0.000 0.990 214 G HN 1.030 nan 8.290 nan 0.000 0.501 215 S N 0.837 116.626 115.700 0.147 0.000 2.775 215 S HA 0.624 5.094 4.470 -0.000 0.000 0.277 215 S C 0.871 175.555 174.600 0.140 0.000 1.156 215 S CA 1.003 59.337 58.200 0.223 0.000 1.081 215 S CB 0.104 63.460 63.200 0.260 0.000 1.054 215 S HN 2.551 nan 8.310 nan 0.000 0.482 216 G N 4.353 113.264 108.800 0.186 0.000 2.591 216 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.298 216 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.298 216 G C 0.922 175.929 174.900 0.178 0.000 1.195 216 G CA 0.316 45.558 45.100 0.236 0.000 0.989 216 G HN 1.619 nan 8.290 nan 0.000 0.551 217 G N 0.254 109.115 108.800 0.102 0.000 2.880 217 G HA2 0.374 4.334 3.960 -0.000 0.000 0.209 217 G HA3 0.374 4.334 3.960 -0.000 0.000 0.209 217 G C 0.779 175.394 174.900 -0.475 0.000 1.157 217 G CA 1.284 46.209 45.100 -0.292 0.000 0.779 217 G HN 0.800 nan 8.290 nan 0.000 0.539 218 Q N 0.242 119.756 119.800 -0.477 0.000 2.299 218 Q HA 0.610 4.950 4.340 -0.000 0.000 0.246 218 Q C -0.476 175.125 176.000 -0.666 0.000 0.935 218 Q CA -0.284 54.981 55.803 -0.896 0.000 0.887 218 Q CB 1.245 29.385 28.738 -0.996 0.000 1.223 218 Q HN 0.206 nan 8.270 nan 0.000 0.439 219 A N 3.064 125.309 122.820 -0.957 0.000 2.602 219 A HA 0.694 5.014 4.320 -0.000 0.000 0.290 219 A C -1.671 175.339 177.584 -0.958 0.000 1.114 219 A CA -0.589 50.926 52.037 -0.871 0.000 0.683 219 A CB 2.152 20.632 19.000 -0.866 0.000 1.281 219 A HN 0.758 nan 8.150 nan 0.000 0.416 220 E N 0.196 120.132 120.200 -0.438 0.000 2.381 220 E HA 0.525 4.875 4.350 -0.000 0.000 0.286 220 E C -2.153 174.513 176.600 0.110 0.000 0.960 220 E CA -0.401 55.949 56.400 -0.083 0.000 0.793 220 E CB 1.490 31.145 29.700 -0.075 0.000 1.225 220 E HN 0.578 nan 8.360 nan 0.000 0.420 221 I N 4.789 125.562 120.570 0.339 0.000 2.476 221 I HA 0.262 4.432 4.170 -0.000 0.000 0.281 221 I C -0.302 175.945 176.117 0.216 0.000 1.040 221 I CA -0.997 60.478 61.300 0.292 0.000 1.094 221 I CB 1.212 39.438 38.000 0.377 0.000 1.219 221 I HN 0.398 nan 8.210 nan 0.000 0.450 222 N N 6.635 125.373 118.700 0.063 0.000 2.508 222 N HA 0.467 5.207 4.740 -0.000 0.000 0.285 222 N C -1.178 174.260 175.510 -0.119 0.000 1.144 222 N CA -0.279 52.685 53.050 -0.143 0.000 0.978 222 N CB 1.820 40.219 38.487 -0.147 0.000 1.180 222 N HN 0.510 nan 8.380 nan 0.000 0.484 223 Y N -2.683 117.463 120.300 -0.258 0.000 2.715 223 Y HA 0.403 4.953 4.550 -0.000 0.000 0.331 223 Y C 0.063 175.516 175.900 -0.746 0.000 1.197 223 Y CA -1.457 56.340 58.100 -0.506 0.000 1.079 223 Y CB 0.511 38.932 38.460 -0.064 0.000 1.298 223 Y HN 0.536 nan 8.280 nan 0.000 0.477 224 Q N 1.686 121.129 119.800 -0.596 0.000 2.330 224 Q HA 0.233 4.573 4.340 -0.000 0.000 0.279 224 Q C -0.433 175.444 176.000 -0.205 0.000 1.024 224 Q CA -0.514 55.053 55.803 -0.393 0.000 0.900 224 Q CB 0.383 28.909 28.738 -0.352 0.000 1.221 224 Q HN 0.589 nan 8.270 nan 0.000 0.396 225 F N 1.943 121.864 119.950 -0.049 0.000 2.579 225 F HA 0.334 4.861 4.527 -0.000 0.000 0.311 225 F C 0.113 175.946 175.800 0.055 0.000 1.272 225 F CA -0.533 57.469 58.000 0.004 0.000 1.335 225 F CB 0.276 39.246 39.000 -0.049 0.000 1.191 225 F HN 0.520 nan 8.300 nan 0.000 0.575 226 N N -1.640 117.293 118.700 0.387 0.000 3.046 226 N HA 0.225 4.965 4.740 -0.000 0.000 0.243 226 N C -1.740 174.118 175.510 0.579 0.000 1.452 226 N CA -0.259 53.003 53.050 0.353 0.000 0.882 226 N CB 2.010 40.632 38.487 0.225 0.000 1.425 226 N HN 0.863 nan 8.380 nan 0.000 0.517 227 S N 0.527 116.514 115.700 0.477 0.000 2.572 227 S HA 0.144 4.614 4.470 -0.000 0.000 0.279 227 S C 1.930 176.682 174.600 0.253 0.000 1.341 227 S CA -0.486 57.883 58.200 0.282 0.000 1.043 227 S CB 0.662 63.930 63.200 0.114 0.000 0.887 227 S HN 0.623 nan 8.310 nan 0.000 0.516 228 L N 1.439 122.802 121.223 0.234 0.000 2.056 228 L HA -0.273 4.067 4.340 -0.000 0.000 0.237 228 L C 2.455 179.409 176.870 0.140 0.000 1.106 228 L CA 2.408 57.327 54.840 0.131 0.000 0.829 228 L CB -0.554 41.535 42.059 0.050 0.000 0.924 228 L HN 0.819 nan 8.230 nan 0.000 0.447 229 L N -0.707 120.553 121.223 0.061 0.000 1.990 229 L HA -0.297 4.043 4.340 -0.000 0.000 0.213 229 L C 2.557 179.521 176.870 0.156 0.000 1.072 229 L CA 2.064 56.951 54.840 0.078 0.000 0.755 229 L CB -1.012 41.019 42.059 -0.047 0.000 0.889 229 L HN 0.399 nan 8.230 nan 0.000 0.432 230 H N -0.360 118.813 119.070 0.171 0.000 2.491 230 H HA 0.089 4.645 4.556 -0.000 0.000 0.290 230 H C 2.152 177.561 175.328 0.136 0.000 1.050 230 H CA 0.979 57.101 56.048 0.124 0.000 1.309 230 H CB -0.554 29.261 29.762 0.088 0.000 1.392 230 H HN 0.551 nan 8.280 nan 0.000 0.554 231 A N 0.823 123.841 122.820 0.330 0.000 1.929 231 A HA 0.022 4.342 4.320 -0.000 0.000 0.216 231 A C 2.644 180.467 177.584 0.398 0.000 1.176 231 A CA 1.366 53.641 52.037 0.396 0.000 0.628 231 A CB -0.635 18.638 19.000 0.456 0.000 0.816 231 A HN 0.406 nan 8.150 nan 0.000 0.444 232 A N -0.115 122.840 122.820 0.225 0.000 1.930 232 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 232 A C 1.773 179.132 177.584 -0.375 0.000 1.175 232 A CA 1.700 53.522 52.037 -0.358 0.000 0.627 232 A CB -0.458 18.096 19.000 -0.742 0.000 0.815 232 A HN 0.451 nan 8.150 nan 0.000 0.443 233 D N 0.173 120.556 120.400 -0.030 0.000 2.144 233 D HA -0.117 4.523 4.640 -0.000 0.000 0.200 233 D C 1.164 177.484 176.300 0.033 0.000 0.978 233 D CA 1.280 55.325 54.000 0.075 0.000 0.833 233 D CB -0.314 40.590 40.800 0.174 0.000 0.961 233 D HN 0.338 nan 8.370 nan 0.000 0.470 234 D N 0.126 120.562 120.400 0.060 0.000 2.144 234 D HA -0.132 4.508 4.640 -0.000 0.000 0.199 234 D C 1.953 178.406 176.300 0.255 0.000 0.984 234 D CA 0.539 54.574 54.000 0.059 0.000 0.834 234 D CB -0.185 40.647 40.800 0.053 0.000 0.955 234 D HN 0.123 nan 8.370 nan 0.000 0.465 235 M N 0.666 120.397 119.600 0.219 0.000 2.132 235 M HA -0.126 4.354 4.480 -0.000 0.000 0.263 235 M C 1.710 178.080 176.300 0.117 0.000 1.065 235 M CA 1.455 56.886 55.300 0.219 0.000 1.122 235 M CB -0.310 32.340 32.600 0.084 0.000 1.365 235 M HN -0.185 nan 8.290 nan 0.000 0.411 236 Q N -0.103 119.694 119.800 -0.006 0.000 2.124 236 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 236 Q C 2.344 178.384 176.000 0.067 0.000 0.977 236 Q CA 1.498 57.286 55.803 -0.024 0.000 0.850 236 Q CB -0.834 27.883 28.738 -0.036 0.000 0.901 236 Q HN 0.566 nan 8.270 nan 0.000 0.429 237 L N -0.246 121.064 121.223 0.145 0.000 2.056 237 L HA -0.212 4.128 4.340 -0.000 0.000 0.207 237 L C 2.428 179.484 176.870 0.310 0.000 1.078 237 L CA 1.447 56.432 54.840 0.243 0.000 0.749 237 L CB -0.427 41.792 42.059 0.267 0.000 0.901 237 L HN 0.219 nan 8.230 nan 0.000 0.433 238 Y N 1.020 121.416 120.300 0.160 0.000 2.097 238 Y HA -0.349 4.201 4.550 -0.000 0.000 0.282 238 Y C 2.604 178.462 175.900 -0.069 0.000 1.152 238 Y CA 2.076 60.130 58.100 -0.078 0.000 1.136 238 Y CB -0.080 38.369 38.460 -0.019 0.000 0.975 238 Y HN 0.048 nan 8.280 nan 0.000 0.498 239 K N -0.921 119.400 120.400 -0.132 0.000 2.063 239 K HA -0.260 4.059 4.320 -0.000 0.000 0.208 239 K C 1.975 178.453 176.600 -0.203 0.000 1.048 239 K CA 1.820 57.852 56.287 -0.425 0.000 0.928 239 K CB -0.637 31.506 32.500 -0.595 0.000 0.713 239 K HN 0.433 nan 8.250 nan 0.000 0.442 240 Y N 1.690 121.885 120.300 -0.176 0.000 2.145 240 Y HA -0.190 4.360 4.550 -0.000 0.000 0.286 240 Y C 1.850 177.690 175.900 -0.100 0.000 1.145 240 Y CA 1.339 59.363 58.100 -0.128 0.000 1.148 240 Y CB -0.158 38.270 38.460 -0.053 0.000 0.981 240 Y HN -0.054 nan 8.280 nan 0.000 0.507 241 I N -0.624 119.928 120.570 -0.029 0.000 2.315 241 I HA -0.295 3.875 4.170 -0.000 0.000 0.248 241 I C 2.018 178.022 176.117 -0.188 0.000 1.117 241 I CA 0.713 62.030 61.300 0.028 0.000 1.404 241 I CB -0.336 37.719 38.000 0.092 0.000 1.071 241 I HN 0.241 nan 8.210 nan 0.000 0.419 242 I N 1.077 121.427 120.570 -0.367 0.000 2.163 242 I HA -0.247 3.923 4.170 -0.000 0.000 0.240 242 I C 2.436 178.315 176.117 -0.397 0.000 1.081 242 I CA 1.662 62.660 61.300 -0.505 0.000 1.353 242 I CB -1.166 36.292 38.000 -0.904 0.000 1.054 242 I HN 0.219 nan 8.210 nan 0.000 0.407 243 K N 0.724 120.931 120.400 -0.323 0.000 2.057 243 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 243 K C 1.762 178.174 176.600 -0.312 0.000 1.049 243 K CA 1.844 57.989 56.287 -0.237 0.000 0.931 243 K CB -0.226 32.164 32.500 -0.184 0.000 0.714 243 K HN 0.367 nan 8.250 nan 0.000 0.440 244 N N -0.568 117.742 118.700 -0.651 0.000 2.416 244 N HA -0.047 4.693 4.740 -0.000 0.000 0.177 244 N C 1.373 176.414 175.510 -0.782 0.000 1.036 244 N CA 0.916 53.393 53.050 -0.955 0.000 0.901 244 N CB 0.219 37.555 38.487 -1.918 0.000 0.976 244 N HN 0.048 nan 8.380 nan 0.000 0.444 245 T N 0.047 114.306 114.554 -0.491 0.000 2.777 245 T HA -0.035 4.315 4.350 -0.000 0.000 0.266 245 T C 2.028 176.702 174.700 -0.043 0.000 1.040 245 T CA 1.169 63.230 62.100 -0.066 0.000 1.141 245 T CB -0.300 68.601 68.868 0.054 0.000 0.868 245 T HN 0.302 nan 8.240 nan 0.000 0.444 246 A N 1.240 124.019 122.820 -0.068 0.000 1.877 246 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 246 A C 2.172 179.771 177.584 0.025 0.000 1.186 246 A CA 1.129 53.165 52.037 -0.000 0.000 0.620 246 A CB -1.085 17.917 19.000 0.005 0.000 0.822 246 A HN 0.698 nan 8.150 nan 0.000 0.443 247 W N 0.753 121.955 121.300 -0.163 0.000 2.338 247 W HA -0.194 4.466 4.660 -0.000 0.000 0.304 247 W C 1.956 178.417 176.519 -0.098 0.000 1.212 247 W CA 2.030 59.294 57.345 -0.135 0.000 1.264 247 W CB -0.257 29.080 29.460 -0.205 0.000 1.142 247 W HN 0.498 nan 8.180 nan 0.000 0.512 248 Q N -0.712 119.125 119.800 0.061 0.000 2.436 248 Q HA -0.086 4.254 4.340 -0.000 0.000 0.209 248 Q C 0.697 176.693 176.000 -0.006 0.000 0.965 248 Q CA 0.671 56.501 55.803 0.044 0.000 0.910 248 Q CB -0.164 28.640 28.738 0.110 0.000 0.980 248 Q HN 0.281 nan 8.270 nan 0.000 0.491 249 N N -0.550 118.133 118.700 -0.028 0.000 2.401 249 N HA 0.099 4.839 4.740 -0.000 0.000 0.264 249 N C 0.166 175.640 175.510 -0.059 0.000 1.238 249 N CA 0.485 53.522 53.050 -0.022 0.000 0.889 249 N CB 1.537 40.035 38.487 0.019 0.000 1.196 249 N HN 0.257 nan 8.380 nan 0.000 0.511 250 G N 1.158 109.871 108.800 -0.146 0.000 2.153 250 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.252 250 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.252 250 G C 0.225 175.031 174.900 -0.156 0.000 0.994 250 G CA 0.613 45.602 45.100 -0.184 0.000 0.698 250 G HN 0.197 nan 8.290 nan 0.000 0.521 251 K N -0.873 119.450 120.400 -0.129 0.000 2.331 251 K HA 0.844 5.164 4.320 -0.000 0.000 0.238 251 K C -0.409 176.179 176.600 -0.020 0.000 1.058 251 K CA -0.241 56.031 56.287 -0.024 0.000 0.871 251 K CB 1.523 34.066 32.500 0.071 0.000 1.292 251 K HN 0.269 nan 8.250 nan 0.000 0.470 252 T N -0.153 114.475 114.554 0.123 0.000 3.011 252 T HA 0.424 4.774 4.350 -0.000 0.000 0.303 252 T C -1.315 173.543 174.700 0.263 0.000 0.997 252 T CA -0.547 61.704 62.100 0.252 0.000 1.007 252 T CB 0.850 69.886 68.868 0.281 0.000 1.017 252 T HN 0.134 nan 8.240 nan 0.000 0.443 253 V N 4.083 124.125 119.914 0.213 0.000 2.612 253 V HA 0.795 4.915 4.120 -0.000 0.000 0.301 253 V C 0.515 176.730 176.094 0.201 0.000 1.046 253 V CA -0.520 61.867 62.300 0.146 0.000 0.946 253 V CB 1.927 33.724 31.823 -0.043 0.000 1.003 253 V HN 0.988 nan 8.190 nan 0.000 0.459 254 T N 3.103 117.783 114.554 0.211 0.000 2.881 254 T HA 0.523 4.873 4.350 -0.000 0.000 0.290 254 T C -0.318 174.478 174.700 0.160 0.000 1.000 254 T CA -0.252 61.996 62.100 0.247 0.000 0.978 254 T CB 0.712 69.760 68.868 0.301 0.000 0.997 254 T HN 0.377 nan 8.240 nan 0.000 0.443 255 F N 3.819 123.874 119.950 0.176 0.000 2.664 255 F HA 0.348 4.875 4.527 -0.000 0.000 0.303 255 F C 1.340 177.232 175.800 0.153 0.000 1.092 255 F CA -0.669 57.441 58.000 0.184 0.000 1.305 255 F CB 0.251 39.332 39.000 0.136 0.000 1.054 255 F HN 0.531 nan 8.300 nan 0.000 0.565 256 M N -0.055 119.700 119.600 0.258 0.000 2.249 256 M HA 0.186 4.666 4.480 -0.000 0.000 0.340 256 M C -1.995 174.395 176.300 0.150 0.000 1.166 256 M CA -1.260 54.135 55.300 0.159 0.000 1.115 256 M CB 0.283 32.928 32.600 0.074 0.000 1.606 256 M HN -0.217 nan 8.290 nan 0.000 0.448 257 P HA -0.133 nan 4.420 nan 0.000 0.216 257 P C -0.240 177.100 177.300 0.067 0.000 1.153 257 P CA 1.769 64.914 63.100 0.074 0.000 0.858 257 P CB 0.121 31.833 31.700 0.020 0.000 0.789 258 K N -1.473 118.950 120.400 0.039 0.000 2.814 258 K HA 0.206 4.526 4.320 -0.000 0.000 0.205 258 K C -2.241 174.346 176.600 -0.021 0.000 1.093 258 K CA -1.663 54.637 56.287 0.022 0.000 1.035 258 K CB 0.550 33.063 32.500 0.021 0.000 1.220 258 K HN -0.084 nan 8.250 nan 0.000 0.576 259 P HA -0.000 nan 4.420 nan 0.000 0.226 259 P C -0.308 176.930 177.300 -0.102 0.000 1.161 259 P CA 0.362 63.407 63.100 -0.091 0.000 0.804 259 P CB 0.713 32.420 31.700 0.011 0.000 0.829 260 L N -0.043 121.126 121.223 -0.091 0.000 2.333 260 L HA 0.421 4.761 4.340 -0.000 0.000 0.280 260 L C -0.257 176.684 176.870 0.120 0.000 1.004 260 L CA -1.307 53.517 54.840 -0.025 0.000 0.820 260 L CB 1.627 43.648 42.059 -0.064 0.000 1.247 260 L HN -0.188 nan 8.230 nan 0.000 0.416 261 F N 2.985 122.954 119.950 0.032 0.000 2.421 261 F HA 0.566 5.093 4.527 0.000 0.000 0.358 261 F C 0.949 176.861 175.800 0.186 0.000 1.115 261 F CA -0.103 57.949 58.000 0.086 0.000 1.160 261 F CB 0.767 39.812 39.000 0.074 0.000 1.123 261 F HN 0.665 nan 8.300 nan 0.000 0.508 262 G N 3.474 112.098 108.800 -0.293 0.000 2.134 262 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.209 262 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.209 262 G C -0.694 174.344 174.900 0.230 0.000 0.993 262 G CA -0.015 45.014 45.100 -0.118 0.000 0.669 262 G HN 0.787 nan 8.290 nan 0.000 0.519 263 D N -0.442 120.070 120.400 0.187 0.000 2.583 263 D HA 0.288 4.928 4.640 -0.000 0.000 0.248 263 D C -0.221 175.978 176.300 -0.168 0.000 1.209 263 D CA -0.615 53.512 54.000 0.213 0.000 0.848 263 D CB 0.961 42.047 40.800 0.478 0.000 1.431 263 D HN 0.066 nan 8.370 nan 0.000 0.436 264 N N 0.109 118.726 118.700 -0.138 0.000 2.356 264 N HA 0.137 4.877 4.740 -0.000 0.000 0.252 264 N C 0.265 175.731 175.510 -0.073 0.000 1.241 264 N CA 0.303 53.172 53.050 -0.301 0.000 0.861 264 N CB 0.509 38.959 38.487 -0.062 0.000 1.075 264 N HN 0.384 nan 8.380 nan 0.000 0.461 265 G N 1.215 109.913 108.800 -0.169 0.000 2.580 265 G HA2 0.250 4.210 3.960 -0.000 0.000 0.278 265 G HA3 0.250 4.210 3.960 -0.000 0.000 0.278 265 G C -0.943 173.988 174.900 0.052 0.000 1.212 265 G CA -0.424 44.673 45.100 -0.005 0.000 0.939 265 G HN 0.520 nan 8.290 nan 0.000 0.513 266 S N -0.815 114.937 115.700 0.087 0.000 2.456 266 S HA 0.679 5.149 4.470 -0.000 0.000 0.316 266 S C 0.424 175.053 174.600 0.048 0.000 1.089 266 S CA -0.333 57.897 58.200 0.050 0.000 1.101 266 S CB 1.418 64.677 63.200 0.099 0.000 0.995 266 S HN 0.970 nan 8.310 nan 0.000 0.468 267 G N 1.442 110.236 108.800 -0.010 0.000 2.735 267 G HA2 0.704 4.664 3.960 -0.000 0.000 0.301 267 G HA3 0.704 4.664 3.960 -0.000 0.000 0.301 267 G C -1.098 173.785 174.900 -0.028 0.000 1.279 267 G CA -0.768 44.326 45.100 -0.009 0.000 1.019 267 G HN 0.608 nan 8.290 nan 0.000 0.497 268 M N 1.541 121.163 119.600 0.036 0.000 1.980 268 M HA 0.327 4.807 4.480 -0.000 0.000 0.282 268 M C -1.056 175.345 176.300 0.169 0.000 0.878 268 M CA -0.497 54.863 55.300 0.099 0.000 0.900 268 M CB 0.322 33.041 32.600 0.199 0.000 1.577 268 M HN 0.688 nan 8.290 nan 0.000 0.396 269 H N 2.719 121.851 119.070 0.102 0.000 2.899 269 H HA 0.196 4.752 4.556 -0.000 0.000 0.303 269 H C -0.582 174.818 175.328 0.121 0.000 1.042 269 H CA -0.520 55.568 56.048 0.066 0.000 1.479 269 H CB 0.489 30.294 29.762 0.072 0.000 1.493 269 H HN 0.617 nan 8.280 nan 0.000 0.534 270 C N 5.353 124.780 119.300 0.213 0.000 2.271 270 C HA 0.172 4.632 4.460 -0.000 0.000 0.323 270 C C 0.355 175.361 174.990 0.027 0.000 1.245 270 C CA -0.875 58.259 59.018 0.193 0.000 1.548 270 C CB -0.703 27.213 27.740 0.295 0.000 2.214 270 C HN 0.823 nan 8.230 nan 0.000 0.477 271 H N 2.661 121.721 119.070 -0.015 0.000 2.580 271 H HA 0.349 4.905 4.556 -0.000 0.000 0.322 271 H C -0.312 174.837 175.328 -0.299 0.000 1.082 271 H CA 0.236 56.223 56.048 -0.102 0.000 1.383 271 H CB 1.152 30.875 29.762 -0.065 0.000 1.450 271 H HN 0.678 nan 8.280 nan 0.000 0.505 272 Q N 1.349 120.965 119.800 -0.308 0.000 2.423 272 Q HA 0.508 4.848 4.340 -0.000 0.000 0.278 272 Q C -0.994 174.758 176.000 -0.413 0.000 1.097 272 Q CA -1.009 54.437 55.803 -0.596 0.000 0.809 272 Q CB 3.029 31.284 28.738 -0.805 0.000 1.391 272 Q HN 0.730 nan 8.270 nan 0.000 0.428 273 S N 0.782 116.282 115.700 -0.334 0.000 2.556 273 S HA 0.546 5.016 4.470 -0.000 0.000 0.280 273 S C -1.698 172.942 174.600 0.068 0.000 1.141 273 S CA -0.830 57.293 58.200 -0.127 0.000 0.883 273 S CB 0.679 63.925 63.200 0.077 0.000 1.103 273 S HN 0.521 nan 8.310 nan 0.000 0.453 274 L N 2.214 123.485 121.223 0.080 0.000 2.322 274 L HA 0.732 5.072 4.340 -0.000 0.000 0.279 274 L C -1.023 176.020 176.870 0.289 0.000 1.036 274 L CA -0.534 54.410 54.840 0.174 0.000 0.807 274 L CB 1.122 43.238 42.059 0.096 0.000 1.226 274 L HN 0.730 nan 8.230 nan 0.000 0.433 275 W N 1.893 123.172 121.300 -0.035 0.000 2.962 275 W HA 0.653 5.313 4.660 -0.000 0.000 0.341 275 W C -0.495 176.022 176.519 -0.004 0.000 1.155 275 W CA -0.784 56.568 57.345 0.012 0.000 1.165 275 W CB 1.706 31.223 29.460 0.095 0.000 1.435 275 W HN 0.204 nan 8.180 nan 0.000 0.546 276 K N 1.679 122.206 120.400 0.212 0.000 2.553 276 K HA 0.195 4.515 4.320 -0.000 0.000 0.250 276 K C -0.849 175.827 176.600 0.127 0.000 0.953 276 K CA -0.373 55.990 56.287 0.127 0.000 0.800 276 K CB 1.241 33.776 32.500 0.058 0.000 1.243 276 K HN 0.580 nan 8.250 nan 0.000 0.435 277 D N 3.025 123.497 120.400 0.120 0.000 2.751 277 D HA -0.195 4.445 4.640 -0.000 0.000 0.233 277 D C 0.577 176.968 176.300 0.152 0.000 1.149 277 D CA 1.846 55.911 54.000 0.108 0.000 0.682 277 D CB -1.105 39.735 40.800 0.068 0.000 1.068 277 D HN 1.114 nan 8.370 nan 0.000 0.429 278 G N -1.440 107.508 108.800 0.246 0.000 2.148 278 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.254 278 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.254 278 G C 0.306 175.459 174.900 0.422 0.000 0.981 278 G CA 0.737 46.045 45.100 0.345 0.000 0.670 278 G HN 1.259 nan 8.290 nan 0.000 0.528 279 A N 0.275 123.250 122.820 0.258 0.000 2.374 279 A HA 0.921 5.241 4.320 -0.000 0.000 0.317 279 A C -2.385 174.907 177.584 -0.487 0.000 1.094 279 A CA -1.482 50.513 52.037 -0.070 0.000 0.765 279 A CB 2.233 21.194 19.000 -0.065 0.000 1.268 279 A HN 0.150 nan 8.150 nan 0.000 0.438 280 P HA 0.236 nan 4.420 nan 0.000 0.271 280 P C -0.433 176.522 177.300 -0.575 0.000 1.218 280 P CA -0.003 62.279 63.100 -1.363 0.000 0.780 280 P CB 1.076 32.057 31.700 -1.198 0.000 0.901 281 L N 1.818 122.781 121.223 -0.434 0.000 2.858 281 L HA 0.229 4.569 4.340 -0.000 0.000 0.251 281 L C 2.008 178.794 176.870 -0.140 0.000 1.149 281 L CA 0.700 55.421 54.840 -0.197 0.000 0.955 281 L CB -0.461 41.532 42.059 -0.109 0.000 1.289 281 L HN 0.257 nan 8.230 nan 0.000 0.542 282 M N -1.718 117.786 119.600 -0.161 0.000 2.510 282 M HA 0.101 4.581 4.480 -0.000 0.000 0.256 282 M C 0.329 176.608 176.300 -0.036 0.000 1.132 282 M CA 0.397 55.637 55.300 -0.099 0.000 1.105 282 M CB -0.287 32.252 32.600 -0.102 0.000 1.375 282 M HN 0.059 nan 8.290 nan 0.000 0.477 283 Y N 1.517 121.719 120.300 -0.163 0.000 2.307 283 Y HA 0.338 4.888 4.550 -0.000 0.000 0.324 283 Y C -0.632 175.206 175.900 -0.103 0.000 1.238 283 Y CA -0.362 57.661 58.100 -0.128 0.000 1.280 283 Y CB 0.773 39.151 38.460 -0.137 0.000 1.248 283 Y HN 0.042 nan 8.280 nan 0.000 0.508 284 D N 3.491 123.336 120.400 -0.925 0.000 2.301 284 D HA 0.079 4.719 4.640 -0.000 0.000 0.203 284 D C -0.111 175.711 176.300 -0.798 0.000 1.300 284 D CA -0.287 53.325 54.000 -0.647 0.000 0.899 284 D CB 0.673 41.290 40.800 -0.305 0.000 1.597 284 D HN 0.782 nan 8.370 nan 0.000 0.538 285 E N 0.518 120.298 120.200 -0.700 0.000 2.130 285 E HA -0.159 4.191 4.350 -0.000 0.000 0.196 285 E C 1.214 177.683 176.600 -0.219 0.000 0.998 285 E CA 1.665 57.841 56.400 -0.375 0.000 0.806 285 E CB 0.010 29.647 29.700 -0.105 0.000 0.738 285 E HN 0.572 nan 8.360 nan 0.000 0.459 286 T N -1.079 113.369 114.554 -0.177 0.000 3.658 286 T HA -0.089 4.261 4.350 -0.000 0.000 0.250 286 T C -0.183 174.464 174.700 -0.088 0.000 1.060 286 T CA -0.242 61.796 62.100 -0.104 0.000 0.962 286 T CB -0.744 68.078 68.868 -0.076 0.000 1.075 286 T HN 0.105 nan 8.240 nan 0.000 0.610 287 Y N 1.331 121.605 120.300 -0.043 0.000 2.320 287 Y HA 0.485 5.035 4.550 -0.000 0.000 0.334 287 Y C 0.836 176.730 175.900 -0.009 0.000 1.055 287 Y CA -0.759 57.326 58.100 -0.024 0.000 1.143 287 Y CB 0.664 39.120 38.460 -0.007 0.000 1.193 287 Y HN 0.433 nan 8.280 nan 0.000 0.477 288 A N 3.820 126.169 122.820 -0.784 0.000 2.847 288 A HA -0.127 4.193 4.320 -0.000 0.000 0.263 288 A C 1.553 178.982 177.584 -0.258 0.000 1.391 288 A CA 1.427 53.099 52.037 -0.609 0.000 0.866 288 A CB -2.409 16.136 19.000 -0.758 0.000 1.057 288 A HN 2.548 nan 8.150 nan 0.000 0.673 289 G N -2.555 106.107 108.800 -0.230 0.000 2.176 289 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.252 289 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.252 289 G C -0.033 174.698 174.900 -0.282 0.000 1.024 289 G CA 0.529 45.456 45.100 -0.288 0.000 0.755 289 G HN 1.488 nan 8.290 nan 0.000 0.507 290 L N 1.428 122.548 121.223 -0.171 0.000 2.312 290 L HA 0.568 4.908 4.340 -0.000 0.000 0.281 290 L C 1.352 178.141 176.870 -0.136 0.000 1.070 290 L CA -0.283 54.491 54.840 -0.109 0.000 0.805 290 L CB 1.522 43.577 42.059 -0.008 0.000 1.174 290 L HN 0.404 nan 8.230 nan 0.000 0.434 291 S N 0.245 115.864 115.700 -0.135 0.000 2.634 291 S HA 0.131 4.601 4.470 -0.000 0.000 0.261 291 S C 0.437 174.953 174.600 -0.140 0.000 1.271 291 S CA -0.573 57.548 58.200 -0.131 0.000 0.985 291 S CB 1.063 64.200 63.200 -0.105 0.000 0.968 291 S HN 0.625 nan 8.310 nan 0.000 0.568 292 D N 0.661 120.974 120.400 -0.144 0.000 2.178 292 D HA 0.020 4.660 4.640 -0.000 0.000 0.202 292 D C 1.894 178.032 176.300 -0.270 0.000 0.974 292 D CA 1.495 55.340 54.000 -0.258 0.000 0.841 292 D CB -0.620 40.092 40.800 -0.147 0.000 0.953 292 D HN 0.641 nan 8.370 nan 0.000 0.478 293 T N 0.125 114.640 114.554 -0.065 0.000 2.708 293 T HA -0.146 4.204 4.350 -0.000 0.000 0.266 293 T C 2.056 176.778 174.700 0.035 0.000 1.037 293 T CA 1.458 63.583 62.100 0.042 0.000 1.146 293 T CB -0.403 68.487 68.868 0.036 0.000 0.865 293 T HN 0.196 nan 8.240 nan 0.000 0.435 294 A N 1.548 124.340 122.820 -0.046 0.000 1.902 294 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 294 A C 2.318 179.860 177.584 -0.071 0.000 1.181 294 A CA 1.625 53.621 52.037 -0.068 0.000 0.623 294 A CB -0.577 18.361 19.000 -0.102 0.000 0.818 294 A HN 0.371 nan 8.150 nan 0.000 0.443 295 R N -1.427 118.982 120.500 -0.153 0.000 2.096 295 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 295 R C 2.010 178.210 176.300 -0.166 0.000 1.127 295 R CA 1.546 57.509 56.100 -0.228 0.000 0.968 295 R CB -0.352 29.796 30.300 -0.255 0.000 0.861 295 R HN 0.648 nan 8.270 nan 0.000 0.440 296 H N -1.200 117.853 119.070 -0.028 0.000 2.423 296 H HA -0.143 4.413 4.556 -0.000 0.000 0.297 296 H C 1.590 176.922 175.328 0.005 0.000 1.075 296 H CA 1.296 57.330 56.048 -0.023 0.000 1.342 296 H CB -0.538 29.220 29.762 -0.006 0.000 1.395 296 H HN 0.330 nan 8.280 nan 0.000 0.530 297 Y N 1.092 121.407 120.300 0.025 0.000 2.145 297 Y HA -0.183 4.367 4.550 -0.000 0.000 0.286 297 Y C 2.499 178.351 175.900 -0.080 0.000 1.145 297 Y CA 1.262 59.353 58.100 -0.015 0.000 1.148 297 Y CB -0.311 38.130 38.460 -0.032 0.000 0.981 297 Y HN 0.006 nan 8.280 nan 0.000 0.507 298 I N -0.322 120.319 120.570 0.118 0.000 2.286 298 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 298 I C 2.602 178.656 176.117 -0.106 0.000 1.115 298 I CA 1.348 62.610 61.300 -0.064 0.000 1.392 298 I CB -0.939 36.862 38.000 -0.330 0.000 1.065 298 I HN 0.379 nan 8.210 nan 0.000 0.418 299 G N 0.536 109.285 108.800 -0.085 0.000 2.422 299 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.218 299 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.218 299 G C 1.696 176.562 174.900 -0.056 0.000 1.146 299 G CA 0.820 45.883 45.100 -0.061 0.000 0.769 299 G HN 0.497 nan 8.290 nan 0.000 0.547 300 G N 0.825 109.589 108.800 -0.060 0.000 2.402 300 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.216 300 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.216 300 G C 1.798 176.647 174.900 -0.084 0.000 1.162 300 G CA 0.629 45.694 45.100 -0.058 0.000 0.777 300 G HN 0.408 nan 8.290 nan 0.000 0.539 301 L N 0.002 121.141 121.223 -0.140 0.000 2.012 301 L HA -0.054 4.286 4.340 -0.000 0.000 0.210 301 L C 2.936 179.714 176.870 -0.154 0.000 1.073 301 L CA 0.836 55.537 54.840 -0.231 0.000 0.748 301 L CB -0.450 41.392 42.059 -0.362 0.000 0.891 301 L HN 0.184 nan 8.230 nan 0.000 0.431 302 L N -1.240 119.936 121.223 -0.080 0.000 2.093 302 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 302 L C 2.676 179.537 176.870 -0.016 0.000 1.085 302 L CA 1.097 55.936 54.840 -0.003 0.000 0.755 302 L CB -0.754 41.323 42.059 0.030 0.000 0.904 302 L HN 0.340 nan 8.230 nan 0.000 0.435 303 H N -0.570 118.393 119.070 -0.179 0.000 2.357 303 H HA -0.124 4.432 4.556 0.000 0.000 0.301 303 H C 2.102 177.221 175.328 -0.347 0.000 1.082 303 H CA 1.634 57.509 56.048 -0.288 0.000 1.342 303 H CB 0.085 29.584 29.762 -0.438 0.000 1.389 303 H HN 0.251 nan 8.280 nan 0.000 0.511 304 H N -0.405 118.436 119.070 -0.381 0.000 2.548 304 H HA 0.286 4.842 4.556 -0.000 0.000 0.265 304 H C 2.145 177.361 175.328 -0.187 0.000 0.969 304 H CA 0.627 56.388 56.048 -0.479 0.000 1.155 304 H CB -0.156 29.134 29.762 -0.786 0.000 1.394 304 H HN 0.524 nan 8.280 nan 0.000 0.570 305 A N 2.201 125.031 122.820 0.015 0.000 1.915 305 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 305 A C -0.109 177.578 177.584 0.172 0.000 1.198 305 A CA 1.604 53.732 52.037 0.152 0.000 0.647 305 A CB -1.370 17.742 19.000 0.188 0.000 0.825 305 A HN 0.298 nan 8.150 nan 0.000 0.456 306 P HA -0.156 nan 4.420 nan 0.000 0.217 306 P C 1.799 179.186 177.300 0.145 0.000 1.148 306 P CA 2.071 65.238 63.100 0.111 0.000 0.828 306 P CB -0.068 31.662 31.700 0.051 0.000 0.783 307 S N -2.087 113.713 115.700 0.167 0.000 2.499 307 S HA 0.067 4.537 4.470 -0.000 0.000 0.225 307 S C 1.880 176.650 174.600 0.283 0.000 1.050 307 S CA -0.130 58.202 58.200 0.220 0.000 0.928 307 S CB -1.352 62.013 63.200 0.276 0.000 0.803 307 S HN 0.015 nan 8.310 nan 0.000 0.506 308 L N 0.622 122.038 121.223 0.321 0.000 2.079 308 L HA -0.047 4.293 4.340 -0.000 0.000 0.210 308 L C 2.031 179.131 176.870 0.383 0.000 1.081 308 L CA 1.253 56.318 54.840 0.375 0.000 0.752 308 L CB -0.435 41.818 42.059 0.323 0.000 0.896 308 L HN 0.322 nan 8.230 nan 0.000 0.433 309 L N -0.142 121.285 121.223 0.340 0.000 2.353 309 L HA -0.138 4.202 4.340 -0.000 0.000 0.220 309 L C 2.612 179.663 176.870 0.302 0.000 1.133 309 L CA 1.526 56.562 54.840 0.326 0.000 0.798 309 L CB -1.020 41.231 42.059 0.320 0.000 0.922 309 L HN 0.224 nan 8.230 nan 0.000 0.445 310 A N -1.938 121.022 122.820 0.234 0.000 2.067 310 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 310 A C 1.922 179.567 177.584 0.100 0.000 1.158 310 A CA 1.360 53.480 52.037 0.138 0.000 0.661 310 A CB -0.539 18.454 19.000 -0.011 0.000 0.801 310 A HN 0.413 nan 8.150 nan 0.000 0.452 311 F N -2.884 117.236 119.950 0.283 0.000 2.712 311 F HA 0.112 4.639 4.527 0.000 0.000 0.297 311 F C 2.438 178.375 175.800 0.228 0.000 1.114 311 F CA 0.831 58.936 58.000 0.176 0.000 1.305 311 F CB 0.292 39.250 39.000 -0.070 0.000 1.086 311 F HN 0.067 nan 8.300 nan 0.000 0.599 312 T N -0.624 114.178 114.554 0.412 0.000 3.035 312 T HA 0.105 4.455 4.350 -0.000 0.000 0.259 312 T C 0.647 175.482 174.700 0.225 0.000 1.078 312 T CA 0.890 63.195 62.100 0.341 0.000 1.132 312 T CB -0.060 69.058 68.868 0.416 0.000 0.900 312 T HN 0.047 nan 8.240 nan 0.000 0.480 313 N N 1.343 120.164 118.700 0.201 0.000 2.711 313 N HA 0.171 4.911 4.740 -0.000 0.000 0.263 313 N C -2.634 172.973 175.510 0.163 0.000 1.667 313 N CA -0.709 52.383 53.050 0.070 0.000 0.785 313 N CB 1.980 40.398 38.487 -0.116 0.000 1.231 313 N HN 0.273 nan 8.380 nan 0.000 0.503 314 P HA -0.011 nan 4.420 nan 0.000 0.249 314 P C 0.219 177.610 177.300 0.152 0.000 1.241 314 P CA 0.584 63.841 63.100 0.261 0.000 0.781 314 P CB 0.036 31.986 31.700 0.417 0.000 1.088 315 T N -4.873 109.770 114.554 0.149 0.000 2.930 315 T HA 0.352 4.702 4.350 -0.000 0.000 0.290 315 T C 1.154 175.972 174.700 0.196 0.000 1.052 315 T CA -0.697 61.471 62.100 0.114 0.000 1.017 315 T CB 1.457 70.363 68.868 0.064 0.000 1.137 315 T HN -0.290 nan 8.240 nan 0.000 0.511 316 V N 1.610 121.604 119.914 0.133 0.000 2.407 316 V HA -0.142 3.978 4.120 -0.000 0.000 0.248 316 V C 2.813 179.009 176.094 0.171 0.000 1.055 316 V CA 2.072 64.469 62.300 0.162 0.000 1.049 316 V CB -0.976 30.879 31.823 0.053 0.000 0.662 316 V HN 1.003 nan 8.190 nan 0.000 0.455 317 N N -0.070 118.673 118.700 0.072 0.000 2.381 317 N HA -0.143 4.597 4.740 -0.000 0.000 0.182 317 N C 1.897 177.416 175.510 0.014 0.000 1.025 317 N CA 1.259 54.325 53.050 0.026 0.000 0.888 317 N CB 0.092 38.564 38.487 -0.026 0.000 0.965 317 N HN 0.431 nan 8.380 nan 0.000 0.438 318 S N -0.089 115.595 115.700 -0.026 0.000 2.400 318 S HA -0.133 4.337 4.470 -0.000 0.000 0.232 318 S C 0.967 175.334 174.600 -0.389 0.000 1.025 318 S CA 1.038 59.098 58.200 -0.233 0.000 0.993 318 S CB -0.313 62.646 63.200 -0.402 0.000 0.808 318 S HN 0.482 nan 8.310 nan 0.000 0.478 319 Y N 1.026 121.353 120.300 0.045 0.000 2.502 319 Y HA 0.195 4.745 4.550 0.000 0.000 0.295 319 Y C 1.869 177.798 175.900 0.048 0.000 1.193 319 Y CA 0.111 58.239 58.100 0.047 0.000 1.295 319 Y CB 0.120 38.606 38.460 0.042 0.000 1.059 319 Y HN 0.039 nan 8.280 nan 0.000 0.514 320 K N -0.091 120.370 120.400 0.103 0.000 2.334 320 K HA 0.094 4.414 4.320 -0.000 0.000 0.195 320 K C 1.888 178.531 176.600 0.073 0.000 1.045 320 K CA 0.309 56.654 56.287 0.098 0.000 1.004 320 K CB 0.260 32.805 32.500 0.074 0.000 0.837 320 K HN 0.330 nan 8.250 nan 0.000 0.510 321 R N 0.365 120.878 120.500 0.023 0.000 2.087 321 R HA 0.080 4.420 4.340 -0.000 0.000 0.216 321 R C 0.194 176.505 176.300 0.018 0.000 1.114 321 R CA 0.243 56.343 56.100 0.001 0.000 1.002 321 R CB 0.144 30.429 30.300 -0.025 0.000 0.903 321 R HN -0.105 nan 8.270 nan 0.000 0.445 322 L N 2.424 123.641 121.223 -0.009 0.000 2.384 322 L HA 0.273 4.613 4.340 -0.000 0.000 0.258 322 L C -0.833 176.099 176.870 0.104 0.000 1.266 322 L CA 0.374 55.228 54.840 0.024 0.000 1.162 322 L CB 0.473 42.504 42.059 -0.047 0.000 1.375 322 L HN -0.007 nan 8.230 nan 0.000 0.420 323 V N 3.259 123.234 119.914 0.102 0.000 3.048 323 V HA 0.530 4.650 4.120 -0.000 0.000 0.303 323 V C -2.308 173.846 176.094 0.100 0.000 1.214 323 V CA -1.809 60.560 62.300 0.115 0.000 0.984 323 V CB 2.975 34.876 31.823 0.130 0.000 1.054 323 V HN 0.324 nan 8.190 nan 0.000 0.430 324 P HA 0.412 nan 4.420 nan 0.000 0.258 324 P C 0.283 177.607 177.300 0.040 0.000 1.187 324 P CA 1.437 64.566 63.100 0.049 0.000 0.767 324 P CB 0.335 32.064 31.700 0.049 0.000 0.770 325 G N 2.297 111.094 108.800 -0.006 0.000 2.307 325 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.077 325 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.077 325 G C -0.553 174.277 174.900 -0.116 0.000 0.867 325 G CA -0.530 44.541 45.100 -0.048 0.000 1.246 325 G HN 0.275 nan 8.290 nan 0.000 0.489 326 Y N 3.135 123.381 120.300 -0.090 0.000 2.627 326 Y HA 0.315 4.865 4.550 -0.000 0.000 0.360 326 Y C 0.904 176.749 175.900 -0.091 0.000 1.194 326 Y CA 1.043 59.087 58.100 -0.094 0.000 1.283 326 Y CB -1.127 37.299 38.460 -0.057 0.000 1.229 326 Y HN 0.476 nan 8.280 nan 0.000 0.476 327 E N -1.293 118.889 120.200 -0.030 0.000 2.257 327 E HA -0.198 4.152 4.350 -0.000 0.000 0.217 327 E C 0.040 176.653 176.600 0.023 0.000 1.248 327 E CA 0.073 56.445 56.400 -0.046 0.000 0.691 327 E CB -1.115 28.559 29.700 -0.043 0.000 1.185 327 E HN 0.505 nan 8.360 nan 0.000 0.377 328 A N 1.323 124.166 122.820 0.039 0.000 2.450 328 A HA 0.357 4.677 4.320 -0.000 0.000 0.255 328 A C -1.960 175.646 177.584 0.037 0.000 1.096 328 A CA -1.039 51.029 52.037 0.053 0.000 0.778 328 A CB 0.180 19.218 19.000 0.065 0.000 1.031 328 A HN -0.028 nan 8.150 nan 0.000 0.494 329 P HA 0.052 nan 4.420 nan 0.000 0.238 329 P C 0.401 177.724 177.300 0.038 0.000 1.729 329 P CA 0.421 63.533 63.100 0.019 0.000 1.055 329 P CB -0.477 31.209 31.700 -0.023 0.000 1.980 330 I N -3.573 117.031 120.570 0.058 0.000 4.139 330 I HA 0.251 4.421 4.170 -0.000 0.000 0.335 330 I C 0.065 176.237 176.117 0.092 0.000 1.327 330 I CA -0.141 61.208 61.300 0.081 0.000 1.112 330 I CB 0.036 38.085 38.000 0.082 0.000 1.058 330 I HN -0.124 nan 8.210 nan 0.000 0.396 331 N N 3.473 122.224 118.700 0.084 0.000 2.406 331 N HA 0.303 5.043 4.740 -0.000 0.000 0.251 331 N C -0.165 175.412 175.510 0.112 0.000 1.069 331 N CA -0.085 53.018 53.050 0.088 0.000 0.947 331 N CB 2.004 40.534 38.487 0.072 0.000 1.111 331 N HN 0.321 nan 8.380 nan 0.000 0.497 332 L N 3.049 124.341 121.223 0.114 0.000 2.544 332 L HA 0.061 4.401 4.340 -0.000 0.000 0.240 332 L C 0.247 177.195 176.870 0.129 0.000 1.421 332 L CA -0.257 54.660 54.840 0.129 0.000 1.206 332 L CB -0.849 41.276 42.059 0.109 0.000 1.463 332 L HN 0.267 nan 8.230 nan 0.000 0.437 333 V N -2.110 117.893 119.914 0.149 0.000 3.188 333 V HA 0.547 4.667 4.120 -0.000 0.000 0.305 333 V C -0.796 175.445 176.094 0.245 0.000 1.232 333 V CA -1.142 61.264 62.300 0.176 0.000 1.043 333 V CB 1.729 33.612 31.823 0.100 0.000 1.068 333 V HN 0.298 nan 8.190 nan 0.000 0.439 334 Y N 0.422 120.758 120.300 0.061 0.000 2.496 334 Y HA 0.937 5.487 4.550 -0.000 0.000 0.331 334 Y C 0.147 176.109 175.900 0.104 0.000 1.140 334 Y CA -0.030 58.122 58.100 0.087 0.000 1.166 334 Y CB 1.926 40.446 38.460 0.100 0.000 1.249 334 Y HN 1.117 nan 8.280 nan 0.000 0.479 335 S N 0.440 116.218 115.700 0.131 0.000 2.636 335 S HA 0.253 4.723 4.470 -0.000 0.000 0.266 335 S C -0.638 174.020 174.600 0.097 0.000 1.147 335 S CA -0.724 57.515 58.200 0.065 0.000 0.815 335 S CB 1.799 65.023 63.200 0.040 0.000 1.119 335 S HN 0.900 nan 8.310 nan 0.000 0.470 336 Q N -0.272 119.573 119.800 0.075 0.000 2.322 336 Q HA 0.318 4.658 4.340 -0.000 0.000 0.250 336 Q C 1.543 177.561 176.000 0.030 0.000 0.853 336 Q CA -0.395 55.427 55.803 0.030 0.000 0.951 336 Q CB 0.314 29.041 28.738 -0.018 0.000 1.114 336 Q HN 0.372 nan 8.270 nan 0.000 0.523 337 R N 0.934 121.457 120.500 0.038 0.000 2.056 337 R HA 0.139 4.479 4.340 -0.000 0.000 0.215 337 R C 0.327 176.647 176.300 0.033 0.000 1.205 337 R CA 0.402 56.522 56.100 0.033 0.000 1.020 337 R CB -0.816 29.504 30.300 0.034 0.000 0.911 337 R HN 0.149 nan 8.270 nan 0.000 0.451 338 N N 1.871 120.592 118.700 0.034 0.000 2.411 338 N HA -0.030 4.710 4.740 -0.000 0.000 0.265 338 N C 0.709 176.233 175.510 0.024 0.000 1.266 338 N CA 0.192 53.262 53.050 0.033 0.000 0.889 338 N CB 0.548 39.056 38.487 0.036 0.000 1.069 338 N HN 0.063 nan 8.380 nan 0.000 0.476 339 R N 0.560 121.070 120.500 0.017 0.000 2.300 339 R HA 0.014 4.354 4.340 -0.000 0.000 0.199 339 R C 1.027 177.326 176.300 -0.002 0.000 0.920 339 R CA 0.333 56.433 56.100 -0.001 0.000 1.046 339 R CB 0.256 30.562 30.300 0.010 0.000 0.984 339 R HN 0.577 nan 8.270 nan 0.000 0.493 340 S N -0.679 115.028 115.700 0.012 0.000 2.605 340 S HA 0.270 4.740 4.470 -0.000 0.000 0.217 340 S C 0.632 175.253 174.600 0.035 0.000 0.958 340 S CA -0.477 57.732 58.200 0.016 0.000 0.919 340 S CB 0.613 63.816 63.200 0.005 0.000 0.780 340 S HN 0.171 nan 8.310 nan 0.000 0.507 341 A N 0.264 123.108 122.820 0.040 0.000 2.309 341 A HA 0.527 4.847 4.320 -0.000 0.000 0.298 341 A C 1.306 178.942 177.584 0.088 0.000 1.165 341 A CA -0.661 51.419 52.037 0.073 0.000 0.821 341 A CB 0.049 19.097 19.000 0.081 0.000 1.102 341 A HN 0.432 nan 8.150 nan 0.000 0.500 342 C N 1.424 120.809 119.300 0.142 0.000 2.401 342 C HA -0.003 4.457 4.460 -0.000 0.000 0.276 342 C C 1.107 176.276 174.990 0.297 0.000 1.233 342 C CA 0.807 59.955 59.018 0.217 0.000 1.753 342 C CB -0.902 27.046 27.740 0.346 0.000 2.029 342 C HN 0.558 nan 8.230 nan 0.000 0.478 343 V N 0.816 120.889 119.914 0.265 0.000 2.495 343 V HA 0.471 4.591 4.120 -0.000 0.000 0.298 343 V C -0.150 176.046 176.094 0.170 0.000 1.031 343 V CA -0.446 61.998 62.300 0.239 0.000 0.871 343 V CB 1.558 33.512 31.823 0.219 0.000 0.988 343 V HN 0.358 nan 8.190 nan 0.000 0.432 344 R N 3.603 124.156 120.500 0.088 0.000 2.621 344 R HA 0.689 5.029 4.340 -0.000 0.000 0.292 344 R C -1.722 174.605 176.300 0.046 0.000 0.969 344 R CA -0.813 55.323 56.100 0.060 0.000 0.887 344 R CB 1.723 32.018 30.300 -0.009 0.000 1.180 344 R HN 0.604 nan 8.270 nan 0.000 0.450 345 I N 6.129 126.742 120.570 0.071 0.000 2.306 345 I HA 0.307 4.477 4.170 -0.000 0.000 0.288 345 I C -2.119 174.013 176.117 0.024 0.000 1.036 345 I CA -2.484 58.843 61.300 0.045 0.000 1.221 345 I CB 1.435 39.466 38.000 0.051 0.000 1.385 345 I HN 0.458 nan 8.210 nan 0.000 0.472 346 P HA 0.107 nan 4.420 nan 0.000 0.265 346 P C -0.170 177.146 177.300 0.027 0.000 1.193 346 P CA 0.021 63.155 63.100 0.057 0.000 0.765 346 P CB 0.401 32.169 31.700 0.115 0.000 0.823 347 I N 3.179 123.761 120.570 0.020 0.000 2.389 347 I HA 0.015 4.185 4.170 -0.000 0.000 0.295 347 I C 1.242 177.363 176.117 0.008 0.000 1.117 347 I CA 0.553 61.855 61.300 0.004 0.000 1.317 347 I CB 0.086 38.087 38.000 0.002 0.000 1.431 347 I HN 0.446 nan 8.210 nan 0.000 0.521 348 T N 1.075 115.632 114.554 0.005 0.000 3.040 348 T HA 0.480 4.830 4.350 -0.000 0.000 0.266 348 T C 0.906 175.596 174.700 -0.017 0.000 1.005 348 T CA 0.057 62.153 62.100 -0.006 0.000 0.906 348 T CB 0.627 69.489 68.868 -0.010 0.000 1.082 348 T HN 0.825 nan 8.240 nan 0.000 0.531 349 G N 2.348 111.148 108.800 -0.001 0.000 2.499 349 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.232 349 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.232 349 G C -0.042 174.865 174.900 0.011 0.000 1.251 349 G CA -0.261 44.838 45.100 -0.001 0.000 0.917 349 G HN 1.355 nan 8.290 nan 0.000 0.580 350 S N 1.776 117.455 115.700 -0.036 0.000 2.642 350 S HA 0.697 5.167 4.470 -0.000 0.000 0.309 350 S C -1.333 173.021 174.600 -0.410 0.000 1.125 350 S CA -0.058 58.090 58.200 -0.087 0.000 1.055 350 S CB 2.260 65.452 63.200 -0.014 0.000 1.157 350 S HN 0.765 nan 8.310 nan 0.000 0.513 351 P HA 0.237 nan 4.420 nan 0.000 0.411 351 P C 0.665 177.776 177.300 -0.316 0.000 1.133 351 P CA -0.057 62.641 63.100 -0.669 0.000 1.549 351 P CB 0.575 31.989 31.700 -0.477 0.000 1.380 352 K N 0.495 120.771 120.400 -0.206 0.000 2.365 352 K HA 0.171 4.491 4.320 -0.000 0.000 0.199 352 K C 1.776 178.429 176.600 0.088 0.000 1.045 352 K CA 1.194 57.480 56.287 -0.001 0.000 0.962 352 K CB -0.146 32.449 32.500 0.158 0.000 0.759 352 K HN 0.035 nan 8.250 nan 0.000 0.469 353 A N 1.113 123.914 122.820 -0.031 0.000 2.252 353 A HA 0.036 4.356 4.320 -0.000 0.000 0.213 353 A C 0.624 178.198 177.584 -0.018 0.000 1.188 353 A CA -0.065 51.959 52.037 -0.021 0.000 0.863 353 A CB 0.165 19.140 19.000 -0.042 0.000 0.893 353 A HN -0.040 nan 8.150 nan 0.000 0.495 354 K N 2.097 122.483 120.400 -0.023 0.000 2.416 354 K HA 0.273 4.593 4.320 -0.000 0.000 0.283 354 K C 0.256 176.858 176.600 0.003 0.000 1.037 354 K CA 0.214 56.514 56.287 0.022 0.000 0.995 354 K CB 0.019 32.589 32.500 0.116 0.000 0.938 354 K HN 0.645 nan 8.250 nan 0.000 0.475 355 R N 2.609 123.108 120.500 -0.003 0.000 2.728 355 R HA 0.481 4.821 4.340 -0.000 0.000 0.274 355 R C -1.498 174.776 176.300 -0.044 0.000 1.030 355 R CA -1.120 54.956 56.100 -0.039 0.000 0.876 355 R CB 0.189 30.479 30.300 -0.016 0.000 1.259 355 R HN 0.345 nan 8.270 nan 0.000 0.468 356 L N -1.615 119.539 121.223 -0.115 0.000 2.334 356 L HA 0.661 5.001 4.340 -0.000 0.000 0.273 356 L C -0.464 176.322 176.870 -0.140 0.000 1.013 356 L CA -0.526 54.254 54.840 -0.100 0.000 0.816 356 L CB 1.830 43.812 42.059 -0.129 0.000 1.278 356 L HN 0.817 nan 8.230 nan 0.000 0.431 357 E N 2.681 122.793 120.200 -0.146 0.000 2.145 357 E HA 0.284 4.634 4.350 -0.000 0.000 0.262 357 E C -1.756 174.828 176.600 -0.027 0.000 0.883 357 E CA -0.567 55.654 56.400 -0.297 0.000 0.748 357 E CB 1.016 30.363 29.700 -0.590 0.000 1.140 357 E HN 0.747 nan 8.360 nan 0.000 0.417 358 F N 5.322 125.201 119.950 -0.118 0.000 2.404 358 F HA 0.269 4.796 4.527 -0.000 0.000 0.359 358 F C 1.046 176.854 175.800 0.012 0.000 1.134 358 F CA -0.488 57.513 58.000 0.002 0.000 1.160 358 F CB 0.475 39.532 39.000 0.095 0.000 1.186 358 F HN 0.561 nan 8.300 nan 0.000 0.526 359 R N 1.847 122.268 120.500 -0.131 0.000 2.210 359 R HA -0.037 4.303 4.340 -0.000 0.000 0.203 359 R C 2.037 178.229 176.300 -0.180 0.000 1.010 359 R CA 0.776 56.754 56.100 -0.204 0.000 1.008 359 R CB -0.003 30.122 30.300 -0.291 0.000 0.923 359 R HN 0.527 nan 8.270 nan 0.000 0.469 360 S N 1.096 116.493 115.700 -0.505 0.000 2.382 360 S HA -0.006 4.464 4.470 -0.000 0.000 0.228 360 S C -1.736 172.693 174.600 -0.284 0.000 1.027 360 S CA 0.617 58.568 58.200 -0.415 0.000 0.991 360 S CB -0.742 62.138 63.200 -0.534 0.000 0.823 360 S HN 0.189 nan 8.310 nan 0.000 0.469 361 P HA 0.159 nan 4.420 nan 0.000 0.270 361 P C -0.590 176.732 177.300 0.037 0.000 1.227 361 P CA 0.154 63.225 63.100 -0.048 0.000 0.788 361 P CB 0.347 32.098 31.700 0.085 0.000 0.926 362 D N -2.452 117.995 120.400 0.079 0.000 2.592 362 D HA 0.333 4.973 4.640 -0.000 0.000 0.263 362 D C -0.674 175.715 176.300 0.149 0.000 1.132 362 D CA -0.764 53.296 54.000 0.100 0.000 0.996 362 D CB 0.253 41.088 40.800 0.058 0.000 1.442 362 D HN 0.120 nan 8.370 nan 0.000 0.486 363 S N -1.242 114.569 115.700 0.187 0.000 2.552 363 S HA 0.181 4.651 4.470 -0.000 0.000 0.246 363 S C 0.806 175.493 174.600 0.146 0.000 1.019 363 S CA -0.162 58.143 58.200 0.175 0.000 1.045 363 S CB -0.749 62.585 63.200 0.223 0.000 0.784 363 S HN 0.525 nan 8.310 nan 0.000 0.453 364 S N -0.050 115.732 115.700 0.138 0.000 2.631 364 S HA 0.442 4.912 4.470 -0.000 0.000 0.217 364 S C 0.929 175.600 174.600 0.119 0.000 0.958 364 S CA 0.067 58.339 58.200 0.120 0.000 0.920 364 S CB 0.167 63.425 63.200 0.098 0.000 0.776 364 S HN 0.610 nan 8.310 nan 0.000 0.517 365 G N 1.157 110.038 108.800 0.135 0.000 3.340 365 G HA2 0.385 4.345 3.960 -0.000 0.000 0.176 365 G HA3 0.385 4.345 3.960 -0.000 0.000 0.176 365 G C -1.247 173.742 174.900 0.148 0.000 1.103 365 G CA -0.631 44.584 45.100 0.192 0.000 0.779 365 G HN 0.278 nan 8.290 nan 0.000 0.673 366 N N 1.445 120.266 118.700 0.202 0.000 2.476 366 N HA 0.336 5.076 4.740 -0.000 0.000 0.257 366 N C -1.598 173.864 175.510 -0.080 0.000 0.970 366 N CA -1.946 51.165 53.050 0.102 0.000 0.938 366 N CB 2.628 41.242 38.487 0.212 0.000 1.144 366 N HN 0.005 nan 8.380 nan 0.000 0.500 367 P HA -0.114 nan 4.420 nan 0.000 0.220 367 P C 0.798 177.549 177.300 -0.915 0.000 1.148 367 P CA 1.165 63.782 63.100 -0.806 0.000 0.803 367 P CB 0.204 31.331 31.700 -0.955 0.000 0.782 368 Y N 0.215 120.280 120.300 -0.392 0.000 2.163 368 Y HA -0.107 4.443 4.550 -0.000 0.000 0.288 368 Y C 2.767 178.514 175.900 -0.255 0.000 1.136 368 Y CA 0.867 58.793 58.100 -0.291 0.000 1.147 368 Y CB -1.205 37.141 38.460 -0.191 0.000 0.987 368 Y HN -0.208 nan 8.280 nan 0.000 0.509 369 L N -0.894 120.286 121.223 -0.072 0.000 2.109 369 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 369 L C 2.694 179.533 176.870 -0.051 0.000 1.086 369 L CA 0.850 55.593 54.840 -0.161 0.000 0.760 369 L CB -0.877 41.037 42.059 -0.241 0.000 0.910 369 L HN 0.223 nan 8.230 nan 0.000 0.437 370 A N 0.373 123.204 122.820 0.017 0.000 1.858 370 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 370 A C 2.199 179.976 177.584 0.321 0.000 1.190 370 A CA 1.373 53.527 52.037 0.195 0.000 0.617 370 A CB -0.900 18.223 19.000 0.203 0.000 0.827 370 A HN 0.318 nan 8.150 nan 0.000 0.443 371 F N 0.367 120.284 119.950 -0.054 0.000 2.134 371 F HA -0.191 4.337 4.527 0.000 0.000 0.299 371 F C 2.927 178.610 175.800 -0.194 0.000 1.097 371 F CA 0.875 58.683 58.000 -0.320 0.000 1.264 371 F CB -0.270 38.276 39.000 -0.756 0.000 1.001 371 F HN 0.191 nan 8.300 nan 0.000 0.479 372 S N 0.415 116.172 115.700 0.096 0.000 2.356 372 S HA -0.199 4.271 4.470 -0.000 0.000 0.223 372 S C 2.241 176.967 174.600 0.211 0.000 1.032 372 S CA 1.082 59.357 58.200 0.126 0.000 1.005 372 S CB -0.553 62.664 63.200 0.030 0.000 0.867 372 S HN 0.388 nan 8.310 nan 0.000 0.449 373 A N 1.292 124.203 122.820 0.152 0.000 1.933 373 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 373 A C 2.141 179.810 177.584 0.143 0.000 1.175 373 A CA 1.431 53.445 52.037 -0.039 0.000 0.628 373 A CB -0.590 18.318 19.000 -0.153 0.000 0.814 373 A HN 0.474 nan 8.150 nan 0.000 0.444 374 M N -0.933 118.827 119.600 0.265 0.000 2.132 374 M HA -0.067 4.413 4.480 -0.000 0.000 0.263 374 M C 2.242 178.693 176.300 0.252 0.000 1.065 374 M CA 1.265 56.749 55.300 0.306 0.000 1.122 374 M CB -0.321 32.599 32.600 0.533 0.000 1.365 374 M HN 0.467 nan 8.290 nan 0.000 0.411 375 L N 0.170 121.607 121.223 0.357 0.000 2.017 375 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 375 L C 2.463 179.395 176.870 0.104 0.000 1.073 375 L CA 1.411 56.435 54.840 0.307 0.000 0.745 375 L CB -0.223 42.058 42.059 0.369 0.000 0.894 375 L HN 0.369 nan 8.230 nan 0.000 0.432 376 M N -0.524 119.152 119.600 0.127 0.000 2.159 376 M HA -0.162 4.318 4.480 -0.000 0.000 0.263 376 M C 2.449 178.829 176.300 0.133 0.000 1.063 376 M CA 1.795 57.158 55.300 0.105 0.000 1.110 376 M CB -1.631 30.959 32.600 -0.016 0.000 1.374 376 M HN 0.315 nan 8.290 nan 0.000 0.411 377 A N 0.206 123.095 122.820 0.115 0.000 1.898 377 A HA 0.034 4.354 4.320 -0.000 0.000 0.216 377 A C 2.476 179.961 177.584 -0.165 0.000 1.181 377 A CA 1.893 53.913 52.037 -0.029 0.000 0.620 377 A CB -1.382 17.592 19.000 -0.044 0.000 0.819 377 A HN 0.502 nan 8.150 nan 0.000 0.442 378 G N -0.286 108.227 108.800 -0.478 0.000 2.402 378 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.216 378 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.216 378 G C 1.532 176.114 174.900 -0.531 0.000 1.162 378 G CA 0.937 45.384 45.100 -1.088 0.000 0.777 378 G HN 0.416 nan 8.290 nan 0.000 0.539 379 L N 0.278 121.354 121.223 -0.245 0.000 2.141 379 L HA -0.032 4.308 4.340 -0.000 0.000 0.209 379 L C 2.461 179.353 176.870 0.037 0.000 1.094 379 L CA 1.401 56.234 54.840 -0.011 0.000 0.763 379 L CB -0.313 41.828 42.059 0.136 0.000 0.908 379 L HN 0.221 nan 8.230 nan 0.000 0.437 380 D N 0.014 120.446 120.400 0.053 0.000 2.178 380 D HA -0.125 4.515 4.640 -0.000 0.000 0.202 380 D C 2.131 178.458 176.300 0.046 0.000 0.974 380 D CA 1.185 55.243 54.000 0.097 0.000 0.841 380 D CB 0.100 41.003 40.800 0.173 0.000 0.953 380 D HN 0.196 nan 8.370 nan 0.000 0.478 381 G N 0.092 108.892 108.800 0.000 0.000 2.403 381 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.216 381 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.216 381 G C 1.697 176.575 174.900 -0.037 0.000 1.154 381 G CA 0.406 45.488 45.100 -0.029 0.000 0.784 381 G HN 0.323 nan 8.290 nan 0.000 0.538 382 I N 0.100 120.671 120.570 0.002 0.000 2.233 382 I HA -0.087 4.083 4.170 -0.000 0.000 0.243 382 I C 2.785 178.862 176.117 -0.067 0.000 1.093 382 I CA 0.965 62.278 61.300 0.022 0.000 1.380 382 I CB -0.129 37.923 38.000 0.088 0.000 1.067 382 I HN 0.068 nan 8.210 nan 0.000 0.413 383 K N 0.652 121.034 120.400 -0.030 0.000 2.057 383 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 383 K C 1.212 177.767 176.600 -0.074 0.000 1.049 383 K CA 1.143 57.411 56.287 -0.031 0.000 0.931 383 K CB -0.152 32.359 32.500 0.019 0.000 0.714 383 K HN 0.335 nan 8.250 nan 0.000 0.440 384 N N 1.105 119.751 118.700 -0.090 0.000 2.268 384 N HA 0.020 4.760 4.740 -0.000 0.000 0.204 384 N C -0.692 174.690 175.510 -0.212 0.000 1.124 384 N CA 0.181 53.161 53.050 -0.117 0.000 0.838 384 N CB 0.602 39.041 38.487 -0.081 0.000 0.994 384 N HN 0.089 nan 8.380 nan 0.000 0.489 385 K N 0.838 121.020 120.400 -0.363 0.000 3.078 385 K HA -0.178 4.142 4.320 -0.000 0.000 0.261 385 K C -0.311 176.026 176.600 -0.438 0.000 0.947 385 K CA 0.426 56.248 56.287 -0.774 0.000 0.702 385 K CB -1.554 30.599 32.500 -0.578 0.000 1.318 385 K HN 0.372 nan 8.250 nan 0.000 0.473 386 I N 1.947 122.378 120.570 -0.232 0.000 2.662 386 I HA -0.059 4.111 4.170 -0.000 0.000 0.285 386 I C 0.983 177.124 176.117 0.040 0.000 1.161 386 I CA 0.425 61.655 61.300 -0.117 0.000 1.415 386 I CB 0.291 38.196 38.000 -0.158 0.000 1.385 386 I HN 0.075 nan 8.210 nan 0.000 0.552 387 E N 8.788 129.000 120.200 0.020 0.000 2.167 387 E HA 0.314 4.664 4.350 -0.000 0.000 0.284 387 E C -2.062 174.541 176.600 0.006 0.000 1.016 387 E CA -1.733 54.700 56.400 0.056 0.000 0.817 387 E CB 0.968 30.698 29.700 0.049 0.000 1.080 387 E HN 0.373 nan 8.360 nan 0.000 0.397 388 P HA 0.034 nan 4.420 nan 0.000 0.275 388 P C -0.212 177.139 177.300 0.085 0.000 1.228 388 P CA -0.360 62.742 63.100 0.003 0.000 0.786 388 P CB 0.809 32.430 31.700 -0.131 0.000 0.927 389 Q N 1.575 121.430 119.800 0.091 0.000 2.474 389 Q HA 0.332 4.672 4.340 -0.000 0.000 0.256 389 Q C -0.092 175.975 176.000 0.112 0.000 1.048 389 Q CA -0.724 55.125 55.803 0.077 0.000 0.922 389 Q CB 0.040 28.810 28.738 0.054 0.000 1.288 389 Q HN 0.505 nan 8.270 nan 0.000 0.484 390 A N 3.054 125.888 122.820 0.022 0.000 2.584 390 A HA 0.166 4.486 4.320 -0.000 0.000 0.239 390 A C -1.814 175.664 177.584 -0.177 0.000 1.043 390 A CA -0.809 51.183 52.037 -0.076 0.000 0.756 390 A CB -0.732 18.208 19.000 -0.099 0.000 0.963 390 A HN 0.715 nan 8.150 nan 0.000 0.511 391 P HA 0.251 nan 4.420 nan 0.000 0.270 391 P C -0.779 176.289 177.300 -0.386 0.000 1.223 391 P CA -0.066 62.601 63.100 -0.722 0.000 0.785 391 P CB 0.725 31.535 31.700 -1.483 0.000 0.923 392 V N 2.346 122.120 119.914 -0.233 0.000 2.443 392 V HA 0.170 4.290 4.120 -0.000 0.000 0.293 392 V C 0.489 176.550 176.094 -0.054 0.000 1.021 392 V CA -0.116 62.117 62.300 -0.113 0.000 0.848 392 V CB 1.493 33.286 31.823 -0.051 0.000 0.998 392 V HN 0.502 nan 8.190 nan 0.000 0.424 393 D N 2.073 122.454 120.400 -0.032 0.000 2.379 393 D HA 0.117 4.757 4.640 -0.000 0.000 0.208 393 D C 0.657 176.966 176.300 0.014 0.000 1.065 393 D CA 0.133 54.140 54.000 0.012 0.000 0.848 393 D CB 0.773 41.599 40.800 0.044 0.000 0.949 393 D HN 0.469 nan 8.370 nan 0.000 0.509 394 K N 1.656 122.058 120.400 0.003 0.000 2.295 394 K HA 0.023 4.343 4.320 -0.000 0.000 0.270 394 K C 0.232 176.846 176.600 0.024 0.000 1.011 394 K CA -0.335 55.958 56.287 0.010 0.000 0.953 394 K CB 0.958 33.459 32.500 0.003 0.000 0.956 394 K HN -0.118 nan 8.250 nan 0.000 0.477 395 D N 3.027 123.448 120.400 0.034 0.000 2.451 395 D HA -0.067 4.573 4.640 -0.000 0.000 0.254 395 D C 0.950 177.294 176.300 0.073 0.000 1.204 395 D CA 0.317 54.352 54.000 0.058 0.000 0.896 395 D CB 0.656 41.495 40.800 0.065 0.000 1.136 395 D HN 0.418 nan 8.370 nan 0.000 0.499 396 L N 4.436 125.708 121.223 0.083 0.000 2.191 396 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 396 L C 2.156 179.120 176.870 0.157 0.000 1.103 396 L CA 0.816 55.710 54.840 0.091 0.000 0.769 396 L CB -0.303 41.799 42.059 0.073 0.000 0.908 396 L HN 0.622 nan 8.230 nan 0.000 0.438 397 Y N 1.515 121.819 120.300 0.007 0.000 2.089 397 Y HA -0.201 4.349 4.550 -0.000 0.000 0.282 397 Y C 1.556 177.457 175.900 0.001 0.000 1.139 397 Y CA 0.796 58.898 58.100 0.004 0.000 1.123 397 Y CB 0.253 38.712 38.460 -0.003 0.000 0.980 397 Y HN 0.224 nan 8.280 nan 0.000 0.493 398 E N 1.860 122.061 120.200 0.002 0.000 1.924 398 E HA 0.231 4.581 4.350 -0.000 0.000 0.261 398 E C -1.599 174.986 176.600 -0.025 0.000 1.088 398 E CA -0.137 56.202 56.400 -0.103 0.000 0.909 398 E CB 0.629 30.245 29.700 -0.139 0.000 1.112 398 E HN 0.227 nan 8.360 nan 0.000 0.425 399 L N 3.666 124.886 121.223 -0.005 0.000 2.408 399 L HA 0.392 4.732 4.340 -0.000 0.000 0.268 399 L C -2.522 174.348 176.870 0.000 0.000 0.986 399 L CA -2.229 52.615 54.840 0.006 0.000 0.820 399 L CB 2.160 44.236 42.059 0.028 0.000 1.303 399 L HN 0.227 nan 8.230 nan 0.000 0.411 400 P HA 0.091 nan 4.420 nan 0.000 0.258 400 P C -2.272 175.031 177.300 0.005 0.000 1.187 400 P CA -0.843 62.255 63.100 -0.003 0.000 0.767 400 P CB 0.279 31.977 31.700 -0.004 0.000 0.770 401 P HA -0.244 nan 4.420 nan 0.000 0.221 401 P C 1.422 178.731 177.300 0.015 0.000 1.153 401 P CA 1.572 64.680 63.100 0.014 0.000 0.858 401 P CB 0.060 31.766 31.700 0.011 0.000 0.783 402 E N -0.680 119.526 120.200 0.010 0.000 2.170 402 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 402 E C 1.909 178.516 176.600 0.011 0.000 0.981 402 E CA 0.606 57.012 56.400 0.010 0.000 0.830 402 E CB -0.026 29.678 29.700 0.007 0.000 0.775 402 E HN 0.299 nan 8.360 nan 0.000 0.470 403 E N -0.358 119.848 120.200 0.009 0.000 2.299 403 E HA -0.018 4.332 4.350 -0.000 0.000 0.193 403 E C 1.582 178.191 176.600 0.015 0.000 0.998 403 E CA 0.580 56.985 56.400 0.009 0.000 0.851 403 E CB 0.135 29.837 29.700 0.004 0.000 0.795 403 E HN 0.230 nan 8.360 nan 0.000 0.492 404 A N 0.564 123.396 122.820 0.021 0.000 2.123 404 A HA 0.209 4.529 4.320 -0.000 0.000 0.214 404 A C 2.131 179.735 177.584 0.033 0.000 1.152 404 A CA 0.854 52.909 52.037 0.031 0.000 0.728 404 A CB -0.118 18.906 19.000 0.039 0.000 0.814 404 A HN 0.307 nan 8.150 nan 0.000 0.464 405 A N 0.365 123.201 122.820 0.028 0.000 2.206 405 A HA 0.093 4.413 4.320 -0.000 0.000 0.211 405 A C 2.076 179.676 177.584 0.027 0.000 1.158 405 A CA 1.405 53.459 52.037 0.028 0.000 0.761 405 A CB -0.575 18.439 19.000 0.024 0.000 0.801 405 A HN 0.835 nan 8.150 nan 0.000 0.473 406 S N -0.726 114.988 115.700 0.024 0.000 2.575 406 S HA 0.263 4.733 4.470 -0.000 0.000 0.215 406 S C 0.327 174.944 174.600 0.029 0.000 0.966 406 S CA -0.237 57.977 58.200 0.023 0.000 0.911 406 S CB -0.177 63.032 63.200 0.015 0.000 0.780 406 S HN 0.212 nan 8.310 nan 0.000 0.514 407 I N 3.624 124.215 120.570 0.035 0.000 2.306 407 I HA 0.450 4.620 4.170 -0.000 0.000 0.288 407 I C -2.695 173.452 176.117 0.051 0.000 1.036 407 I CA -2.787 58.539 61.300 0.044 0.000 1.221 407 I CB 0.347 38.375 38.000 0.046 0.000 1.385 407 I HN -0.015 nan 8.210 nan 0.000 0.472 408 P HA 0.187 nan 4.420 nan 0.000 0.271 408 P C -0.432 176.910 177.300 0.070 0.000 1.216 408 P CA -0.292 62.843 63.100 0.059 0.000 0.776 408 P CB 0.723 32.458 31.700 0.059 0.000 0.881 409 Q N 0.567 120.410 119.800 0.071 0.000 2.248 409 Q HA 0.389 4.729 4.340 -0.000 0.000 0.263 409 Q C 0.115 176.172 176.000 0.095 0.000 1.007 409 Q CA -0.496 55.357 55.803 0.083 0.000 0.877 409 Q CB 1.094 29.878 28.738 0.077 0.000 1.315 409 Q HN 0.482 nan 8.270 nan 0.000 0.454 410 T N -1.551 113.073 114.554 0.117 0.000 2.868 410 T HA 0.449 4.799 4.350 -0.000 0.000 0.292 410 T C -2.236 172.550 174.700 0.143 0.000 1.028 410 T CA -1.478 60.708 62.100 0.143 0.000 1.059 410 T CB 0.153 69.125 68.868 0.173 0.000 0.991 410 T HN 0.192 nan 8.240 nan 0.000 0.531 411 P HA 0.168 nan 4.420 nan 0.000 0.269 411 P C 0.898 178.282 177.300 0.139 0.000 1.215 411 P CA -0.322 62.837 63.100 0.099 0.000 0.780 411 P CB 0.353 32.090 31.700 0.061 0.000 0.898 412 T N -2.456 112.129 114.554 0.053 0.000 3.105 412 T HA 0.274 4.624 4.350 -0.000 0.000 0.253 412 T C 0.293 174.923 174.700 -0.117 0.000 1.047 412 T CA 0.004 62.161 62.100 0.095 0.000 0.944 412 T CB -0.131 68.787 68.868 0.082 0.000 1.016 412 T HN 0.311 nan 8.240 nan 0.000 0.544 413 Q N -0.169 119.337 119.800 -0.489 0.000 2.377 413 Q HA 0.571 4.911 4.340 -0.000 0.000 0.279 413 Q C 0.210 175.606 176.000 -1.007 0.000 1.049 413 Q CA -0.763 54.636 55.803 -0.673 0.000 0.825 413 Q CB 2.060 30.637 28.738 -0.268 0.000 1.401 413 Q HN 0.087 nan 8.270 nan 0.000 0.404 414 L N 1.688 122.387 121.223 -0.874 0.000 2.046 414 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 414 L C 1.687 178.438 176.870 -0.198 0.000 1.077 414 L CA 2.761 57.358 54.840 -0.406 0.000 0.747 414 L CB -0.556 41.480 42.059 -0.038 0.000 0.896 414 L HN 0.862 nan 8.230 nan 0.000 0.432 415 S N -1.576 114.023 115.700 -0.169 0.000 2.400 415 S HA -0.199 4.271 4.470 -0.000 0.000 0.232 415 S C 1.696 176.248 174.600 -0.080 0.000 1.025 415 S CA 1.228 59.371 58.200 -0.096 0.000 0.993 415 S CB -0.751 62.403 63.200 -0.077 0.000 0.808 415 S HN 0.513 nan 8.310 nan 0.000 0.478 416 D N 1.878 122.205 120.400 -0.120 0.000 2.077 416 D HA -0.070 4.570 4.640 -0.000 0.000 0.196 416 D C 2.399 178.682 176.300 -0.029 0.000 0.986 416 D CA 1.773 55.729 54.000 -0.074 0.000 0.829 416 D CB -0.809 39.931 40.800 -0.101 0.000 0.983 416 D HN 0.491 nan 8.370 nan 0.000 0.453 417 V N -0.428 119.465 119.914 -0.035 0.000 2.490 417 V HA -0.162 3.958 4.120 -0.000 0.000 0.250 417 V C 2.178 178.310 176.094 0.063 0.000 1.061 417 V CA 1.041 63.375 62.300 0.057 0.000 1.064 417 V CB -0.541 31.370 31.823 0.146 0.000 0.670 417 V HN 0.057 nan 8.190 nan 0.000 0.461 418 I N 1.064 121.651 120.570 0.028 0.000 2.353 418 I HA -0.106 4.064 4.170 -0.000 0.000 0.248 418 I C 2.357 178.500 176.117 0.044 0.000 1.119 418 I CA 1.707 63.027 61.300 0.034 0.000 1.417 418 I CB -1.243 36.757 38.000 0.001 0.000 1.078 418 I HN 0.342 nan 8.210 nan 0.000 0.421 419 D N 0.704 121.122 120.400 0.030 0.000 2.117 419 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 419 D C 2.282 178.621 176.300 0.065 0.000 0.987 419 D CA 0.884 54.908 54.000 0.039 0.000 0.829 419 D CB -0.107 40.706 40.800 0.021 0.000 0.961 419 D HN 0.193 nan 8.370 nan 0.000 0.460 420 R N 0.261 120.802 120.500 0.068 0.000 2.092 420 R HA -0.048 4.292 4.340 -0.000 0.000 0.231 420 R C 2.284 178.665 176.300 0.135 0.000 1.119 420 R CA 0.241 56.394 56.100 0.089 0.000 0.970 420 R CB -1.009 29.341 30.300 0.083 0.000 0.864 420 R HN 0.252 nan 8.270 nan 0.000 0.440 421 L N 1.618 122.924 121.223 0.138 0.000 2.056 421 L HA -0.083 4.257 4.340 -0.000 0.000 0.207 421 L C 2.278 179.292 176.870 0.240 0.000 1.078 421 L CA 1.816 56.759 54.840 0.172 0.000 0.749 421 L CB -0.496 41.620 42.059 0.094 0.000 0.901 421 L HN 0.182 nan 8.230 nan 0.000 0.433 422 E N -0.610 119.695 120.200 0.175 0.000 2.110 422 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 422 E C 2.014 178.785 176.600 0.283 0.000 0.988 422 E CA 1.139 57.660 56.400 0.202 0.000 0.804 422 E CB -0.129 29.639 29.700 0.113 0.000 0.745 422 E HN 0.623 nan 8.360 nan 0.000 0.458 423 A N 0.309 123.238 122.820 0.182 0.000 1.970 423 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 423 A C 0.685 178.318 177.584 0.081 0.000 1.170 423 A CA 1.192 53.298 52.037 0.115 0.000 0.645 423 A CB 0.150 19.199 19.000 0.081 0.000 0.816 423 A HN 0.310 nan 8.150 nan 0.000 0.447 424 D N -1.198 119.284 120.400 0.136 0.000 2.336 424 D HA 0.278 4.918 4.640 -0.000 0.000 0.248 424 D C -0.160 176.267 176.300 0.212 0.000 1.326 424 D CA -0.472 53.592 54.000 0.106 0.000 0.973 424 D CB 0.336 41.218 40.800 0.138 0.000 1.255 424 D HN 0.419 nan 8.370 nan 0.000 0.558 425 H N 1.795 120.917 119.070 0.086 0.000 3.124 425 H HA 0.266 4.822 4.556 -0.000 0.000 0.250 425 H C 0.364 175.579 175.328 -0.188 0.000 1.184 425 H CA -0.246 55.748 56.048 -0.089 0.000 1.013 425 H CB 0.197 29.894 29.762 -0.109 0.000 1.891 425 H HN 0.206 nan 8.280 nan 0.000 0.687 426 E N 1.703 121.824 120.200 -0.132 0.000 2.153 426 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 426 E C 1.769 178.325 176.600 -0.072 0.000 0.988 426 E CA 1.607 57.951 56.400 -0.092 0.000 0.811 426 E CB -0.412 29.262 29.700 -0.042 0.000 0.746 426 E HN 0.777 nan 8.360 nan 0.000 0.466 427 Y N -1.501 118.696 120.300 -0.171 0.000 2.333 427 Y HA -0.095 4.455 4.550 -0.000 0.000 0.290 427 Y C 1.579 177.331 175.900 -0.246 0.000 1.144 427 Y CA 0.386 58.351 58.100 -0.226 0.000 1.228 427 Y CB -0.278 37.906 38.460 -0.459 0.000 0.985 427 Y HN -0.043 nan 8.280 nan 0.000 0.542 428 L N 1.135 121.809 121.223 -0.915 0.000 2.131 428 L HA -0.078 4.261 4.340 -0.000 0.000 0.206 428 L C 2.527 179.199 176.870 -0.329 0.000 1.087 428 L CA 2.204 56.538 54.840 -0.843 0.000 0.767 428 L CB -1.613 39.741 42.059 -1.176 0.000 0.917 428 L HN 0.597 nan 8.230 nan 0.000 0.441 429 T N -3.592 110.832 114.554 -0.216 0.000 3.160 429 T HA 0.002 4.352 4.350 -0.000 0.000 0.257 429 T C 0.742 175.350 174.700 -0.153 0.000 1.147 429 T CA -0.243 61.797 62.100 -0.101 0.000 1.064 429 T CB -0.299 68.555 68.868 -0.024 0.000 0.949 429 T HN 0.093 nan 8.240 nan 0.000 0.526 430 E N 1.554 121.620 120.200 -0.223 0.000 2.452 430 E HA 0.280 4.630 4.350 -0.000 0.000 0.261 430 E C 1.477 177.748 176.600 -0.548 0.000 0.987 430 E CA 0.936 57.164 56.400 -0.288 0.000 0.926 430 E CB 0.296 29.838 29.700 -0.263 0.000 0.934 430 E HN 0.540 nan 8.360 nan 0.000 0.452 431 G N 2.748 111.353 108.800 -0.324 0.000 2.186 431 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.266 431 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.266 431 G C 0.955 175.758 174.900 -0.162 0.000 0.982 431 G CA 0.730 45.703 45.100 -0.211 0.000 0.670 431 G HN 1.219 nan 8.290 nan 0.000 0.533 432 G N -2.361 106.341 108.800 -0.163 0.000 2.153 432 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.252 432 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.252 432 G C 1.347 176.162 174.900 -0.141 0.000 0.994 432 G CA 1.189 46.221 45.100 -0.114 0.000 0.698 432 G HN 1.466 nan 8.290 nan 0.000 0.521 433 V N -1.103 118.698 119.914 -0.188 0.000 2.255 433 V HA 0.089 4.209 4.120 -0.000 0.000 0.247 433 V C 1.488 177.433 176.094 -0.248 0.000 1.051 433 V CA 1.981 64.166 62.300 -0.191 0.000 1.018 433 V CB -0.402 31.332 31.823 -0.149 0.000 0.641 433 V HN 0.357 nan 8.190 nan 0.000 0.445 434 F N -0.301 119.487 119.950 -0.270 0.000 2.507 434 F HA 0.527 5.054 4.527 -0.000 0.000 0.327 434 F C 0.529 176.216 175.800 -0.190 0.000 1.068 434 F CA -0.626 57.216 58.000 -0.263 0.000 0.965 434 F CB 1.755 40.557 39.000 -0.330 0.000 1.192 434 F HN -0.038 nan 8.300 nan 0.000 0.476 435 T N -1.668 112.895 114.554 0.016 0.000 2.918 435 T HA 0.288 4.638 4.350 -0.000 0.000 0.286 435 T C 0.615 175.332 174.700 0.028 0.000 1.026 435 T CA -0.954 61.145 62.100 -0.002 0.000 1.031 435 T CB 1.363 70.203 68.868 -0.048 0.000 1.046 435 T HN 0.443 nan 8.240 nan 0.000 0.479 436 N N 1.157 119.880 118.700 0.038 0.000 2.205 436 N HA -0.137 4.603 4.740 -0.000 0.000 0.186 436 N C 1.392 176.912 175.510 0.016 0.000 1.015 436 N CA 1.550 54.623 53.050 0.039 0.000 0.862 436 N CB -0.472 38.075 38.487 0.100 0.000 0.986 436 N HN 0.901 nan 8.380 nan 0.000 0.429 437 D N 0.778 121.191 120.400 0.022 0.000 2.092 437 D HA -0.147 4.493 4.640 -0.000 0.000 0.193 437 D C 1.993 178.320 176.300 0.044 0.000 0.994 437 D CA 0.699 54.716 54.000 0.029 0.000 0.828 437 D CB -0.197 40.610 40.800 0.012 0.000 0.963 437 D HN 0.074 nan 8.370 nan 0.000 0.450 438 L N 0.353 121.591 121.223 0.025 0.000 2.042 438 L HA -0.050 4.290 4.340 -0.000 0.000 0.210 438 L C 2.230 179.201 176.870 0.168 0.000 1.076 438 L CA 1.579 56.455 54.840 0.061 0.000 0.749 438 L CB -0.614 41.436 42.059 -0.016 0.000 0.893 438 L HN 0.271 nan 8.230 nan 0.000 0.432 439 I N -0.557 120.088 120.570 0.126 0.000 2.226 439 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 439 I C 2.351 178.528 176.117 0.100 0.000 1.100 439 I CA 1.489 62.856 61.300 0.113 0.000 1.374 439 I CB -0.333 37.577 38.000 -0.149 0.000 1.057 439 I HN 0.364 nan 8.210 nan 0.000 0.413 440 E N 0.073 120.304 120.200 0.053 0.000 2.106 440 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 440 E C 2.116 178.797 176.600 0.135 0.000 0.984 440 E CA 1.607 58.048 56.400 0.069 0.000 0.806 440 E CB -0.047 29.685 29.700 0.053 0.000 0.750 440 E HN 0.433 nan 8.360 nan 0.000 0.458 441 T N 0.640 115.299 114.554 0.175 0.000 2.777 441 T HA -0.175 4.175 4.350 -0.000 0.000 0.266 441 T C 1.241 176.120 174.700 0.299 0.000 1.040 441 T CA 0.827 63.059 62.100 0.219 0.000 1.141 441 T CB -0.294 68.703 68.868 0.215 0.000 0.868 441 T HN 0.414 nan 8.240 nan 0.000 0.444 442 W N 1.707 123.070 121.300 0.106 0.000 2.355 442 W HA -0.106 4.554 4.660 0.000 0.000 0.309 442 W C 1.833 178.399 176.519 0.077 0.000 1.206 442 W CA 0.948 58.345 57.345 0.086 0.000 1.284 442 W CB -0.465 29.035 29.460 0.067 0.000 1.145 442 W HN 0.230 nan 8.180 nan 0.000 0.502 443 I N 0.661 121.365 120.570 0.223 0.000 2.226 443 I HA -0.353 3.817 4.170 -0.000 0.000 0.245 443 I C 2.586 178.726 176.117 0.039 0.000 1.100 443 I CA 1.668 63.019 61.300 0.084 0.000 1.374 443 I CB -0.755 37.295 38.000 0.083 0.000 1.057 443 I HN -0.166 nan 8.210 nan 0.000 0.413 444 S N 0.455 116.204 115.700 0.082 0.000 2.368 444 S HA -0.167 4.303 4.470 -0.000 0.000 0.224 444 S C 1.867 176.488 174.600 0.034 0.000 1.029 444 S CA 1.186 59.420 58.200 0.056 0.000 0.988 444 S CB -0.436 62.814 63.200 0.083 0.000 0.838 444 S HN 0.383 nan 8.310 nan 0.000 0.462 445 F N 2.814 122.720 119.950 -0.073 0.000 2.069 445 F HA -0.189 4.338 4.527 0.000 0.000 0.298 445 F C 2.186 177.868 175.800 -0.196 0.000 1.113 445 F CA 1.472 59.398 58.000 -0.123 0.000 1.214 445 F CB -0.088 38.822 39.000 -0.150 0.000 0.978 445 F HN -0.015 nan 8.300 nan 0.000 0.474 446 K N 0.426 120.804 120.400 -0.036 0.000 2.057 446 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 446 K C 2.173 178.694 176.600 -0.131 0.000 1.049 446 K CA 1.464 57.669 56.287 -0.137 0.000 0.931 446 K CB -0.591 31.765 32.500 -0.240 0.000 0.714 446 K HN 0.359 nan 8.250 nan 0.000 0.440 447 R N 0.883 121.323 120.500 -0.100 0.000 2.075 447 R HA -0.087 4.253 4.340 -0.000 0.000 0.232 447 R C 2.273 178.512 176.300 -0.102 0.000 1.126 447 R CA 1.392 57.443 56.100 -0.081 0.000 0.963 447 R CB -0.083 30.189 30.300 -0.048 0.000 0.858 447 R HN 0.344 nan 8.270 nan 0.000 0.435 448 E N -0.110 120.011 120.200 -0.132 0.000 2.122 448 E HA -0.032 4.318 4.350 -0.000 0.000 0.190 448 E C 1.358 177.832 176.600 -0.209 0.000 0.977 448 E CA 0.627 56.939 56.400 -0.148 0.000 0.820 448 E CB 0.166 29.785 29.700 -0.134 0.000 0.770 448 E HN 0.279 nan 8.360 nan 0.000 0.462 449 N N 0.420 118.918 118.700 -0.337 0.000 2.356 449 N HA 0.006 4.746 4.740 -0.000 0.000 0.178 449 N C 0.484 175.837 175.510 -0.262 0.000 1.075 449 N CA 0.562 53.375 53.050 -0.395 0.000 0.889 449 N CB 0.611 38.611 38.487 -0.812 0.000 0.999 449 N HN 0.198 nan 8.380 nan 0.000 0.464 450 E N 0.062 120.143 120.200 -0.198 0.000 2.676 450 E HA 0.060 4.410 4.350 -0.000 0.000 0.222 450 E C 0.432 176.981 176.600 -0.085 0.000 0.968 450 E CA -0.192 56.136 56.400 -0.121 0.000 1.090 450 E CB 0.889 30.534 29.700 -0.092 0.000 1.066 450 E HN 0.071 nan 8.360 nan 0.000 0.496 451 E N 1.065 121.229 120.200 -0.060 0.000 2.994 451 E HA -0.295 4.055 4.350 -0.000 0.000 0.250 451 E C -1.179 175.396 176.600 -0.043 0.000 1.050 451 E CA 2.499 58.870 56.400 -0.048 0.000 1.712 451 E CB -1.258 28.410 29.700 -0.053 0.000 1.582 451 E HN 0.250 nan 8.360 nan 0.000 0.380 452 P HA -0.119 nan 4.420 nan 0.000 0.216 452 P C 1.797 179.078 177.300 -0.033 0.000 1.153 452 P CA 1.861 64.931 63.100 -0.049 0.000 0.858 452 P CB -0.013 31.644 31.700 -0.072 0.000 0.789 453 V N -0.404 119.490 119.914 -0.034 0.000 2.379 453 V HA -0.201 3.919 4.120 -0.000 0.000 0.245 453 V C 2.274 178.374 176.094 0.010 0.000 1.044 453 V CA 2.068 64.359 62.300 -0.016 0.000 1.036 453 V CB -1.366 30.447 31.823 -0.018 0.000 0.664 453 V HN 0.131 nan 8.190 nan 0.000 0.453 454 N N 0.785 119.486 118.700 0.002 0.000 2.223 454 N HA -0.150 4.590 4.740 -0.000 0.000 0.185 454 N C 1.641 177.161 175.510 0.018 0.000 1.016 454 N CA 1.786 54.842 53.050 0.011 0.000 0.863 454 N CB -0.276 38.208 38.487 -0.006 0.000 0.983 454 N HN 0.688 nan 8.380 nan 0.000 0.429 455 I N -2.979 117.598 120.570 0.011 0.000 3.251 455 I HA 0.126 4.296 4.170 -0.000 0.000 0.277 455 I C -0.084 176.055 176.117 0.037 0.000 1.268 455 I CA 0.241 61.551 61.300 0.017 0.000 1.449 455 I CB -0.041 37.962 38.000 0.005 0.000 1.083 455 I HN -0.094 nan 8.210 nan 0.000 0.464 456 R N 2.723 123.250 120.500 0.045 0.000 2.221 456 R HA 0.424 4.764 4.340 -0.000 0.000 0.327 456 R C -2.290 174.081 176.300 0.118 0.000 1.033 456 R CA -1.772 54.370 56.100 0.070 0.000 0.887 456 R CB 0.391 30.718 30.300 0.045 0.000 1.057 456 R HN 0.062 nan 8.270 nan 0.000 0.455 457 P HA -0.087 nan 4.420 nan 0.000 0.265 457 P C -0.816 176.673 177.300 0.314 0.000 1.193 457 P CA 0.197 63.449 63.100 0.253 0.000 0.765 457 P CB 0.412 32.326 31.700 0.356 0.000 0.823 458 H N 4.282 123.486 119.070 0.223 0.000 2.525 458 H HA 0.175 4.731 4.556 -0.000 0.000 0.339 458 H C -1.451 174.072 175.328 0.325 0.000 1.109 458 H CA -1.717 54.459 56.048 0.213 0.000 1.352 458 H CB 0.964 30.824 29.762 0.163 0.000 1.461 458 H HN 0.325 nan 8.280 nan 0.000 0.533 459 P HA -0.222 nan 4.420 nan 0.000 0.216 459 P C 0.727 178.324 177.300 0.494 0.000 1.150 459 P CA 1.243 64.534 63.100 0.318 0.000 0.843 459 P CB -0.044 31.713 31.700 0.095 0.000 0.787 460 Y N 0.652 121.265 120.300 0.522 0.000 2.497 460 Y HA -0.136 4.414 4.550 0.000 0.000 0.292 460 Y C 1.932 177.889 175.900 0.096 0.000 1.137 460 Y CA 1.224 59.460 58.100 0.226 0.000 1.285 460 Y CB -0.536 37.959 38.460 0.058 0.000 0.991 460 Y HN 0.068 nan 8.280 nan 0.000 0.556 461 E N -1.285 119.048 120.200 0.222 0.000 2.268 461 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 461 E C 1.601 178.132 176.600 -0.115 0.000 0.995 461 E CA 0.932 57.361 56.400 0.048 0.000 0.836 461 E CB -0.250 29.559 29.700 0.182 0.000 0.763 461 E HN 0.475 nan 8.360 nan 0.000 0.491 462 F N 0.523 120.495 119.950 0.036 0.000 2.234 462 F HA -0.011 4.516 4.527 -0.000 0.000 0.296 462 F C 2.378 178.142 175.800 -0.059 0.000 1.089 462 F CA 0.716 58.753 58.000 0.062 0.000 1.343 462 F CB -0.153 38.890 39.000 0.071 0.000 1.040 462 F HN 0.006 nan 8.300 nan 0.000 0.498 463 A N -0.180 122.599 122.820 -0.069 0.000 1.898 463 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 463 A C 2.034 179.400 177.584 -0.363 0.000 1.181 463 A CA 1.390 53.274 52.037 -0.255 0.000 0.620 463 A CB -0.838 17.850 19.000 -0.520 0.000 0.819 463 A HN 0.258 nan 8.150 nan 0.000 0.442 464 L N -2.234 118.630 121.223 -0.598 0.000 2.072 464 L HA -0.005 4.335 4.340 -0.000 0.000 0.205 464 L C 1.575 178.044 176.870 -0.669 0.000 1.079 464 L CA 1.770 56.133 54.840 -0.796 0.000 0.752 464 L CB -0.691 40.571 42.059 -1.329 0.000 0.906 464 L HN 0.555 nan 8.230 nan 0.000 0.436 465 Y N -4.561 115.677 120.300 -0.103 0.000 2.527 465 Y HA 0.106 4.656 4.550 -0.000 0.000 0.247 465 Y C 1.750 177.601 175.900 -0.080 0.000 1.138 465 Y CA -1.095 56.944 58.100 -0.103 0.000 1.228 465 Y CB -0.927 37.440 38.460 -0.155 0.000 1.252 465 Y HN 0.043 nan 8.280 nan 0.000 0.531 466 Y N 1.787 122.076 120.300 -0.018 0.000 2.256 466 Y HA -0.236 4.314 4.550 -0.000 0.000 0.288 466 Y C 1.128 177.042 175.900 0.023 0.000 1.155 466 Y CA 1.931 60.037 58.100 0.011 0.000 1.203 466 Y CB 0.059 38.571 38.460 0.087 0.000 0.980 466 Y HN 0.035 nan 8.280 nan 0.000 0.530 467 D N 0.008 120.495 120.400 0.145 0.000 2.340 467 D HA 0.017 4.657 4.640 -0.000 0.000 0.220 467 D C 1.019 177.331 176.300 0.019 0.000 1.039 467 D CA 0.716 54.765 54.000 0.083 0.000 0.866 467 D CB -0.715 40.145 40.800 0.101 0.000 0.913 467 D HN 0.262 nan 8.370 nan 0.000 0.523 501 S N 1.237 116.932 115.700 -0.009 0.000 2.589 501 S HA 0.425 4.895 4.470 -0.000 0.000 0.265 501 S C -0.741 173.854 174.600 -0.008 0.000 1.342 501 S CA -0.213 57.982 58.200 -0.010 0.000 1.005 501 S CB 1.978 65.171 63.200 -0.012 0.000 0.909 501 S HN 0.054 nan 8.310 nan 0.000 0.555 502 P HA 0.075 nan 4.420 nan 0.000 0.230 502 P C 1.564 178.862 177.300 -0.003 0.000 1.158 502 P CA 1.320 64.418 63.100 -0.004 0.000 0.769 502 P CB -0.844 30.856 31.700 -0.001 0.000 0.807 503 G N 1.362 110.086 108.800 -0.127 0.000 3.417 503 G HA2 -0.496 3.464 3.960 -0.000 0.000 0.234 503 G HA3 -0.496 3.464 3.960 -0.000 0.000 0.234 503 G C 1.420 176.305 174.900 -0.025 0.000 1.797 503 G CA 1.602 46.665 45.100 -0.062 0.000 1.928 503 G HN 0.399 nan 8.290 nan 0.000 0.804 504 N N 0.950 119.461 118.700 -0.315 0.000 1.955 504 N HA -0.218 4.522 4.740 -0.000 0.000 0.154 504 N C 0.922 176.113 175.510 -0.533 0.000 0.736 504 N CA 2.509 55.356 53.050 -0.339 0.000 0.847 504 N CB -0.268 38.118 38.487 -0.169 0.000 0.914 504 N HN 0.909 nan 8.380 nan 0.000 1.115 602 E N 0.690 120.911 120.200 0.036 0.000 2.536 602 E HA 0.419 4.769 4.350 -0.000 0.000 0.220 602 E C 0.550 177.137 176.600 -0.021 0.000 0.876 602 E CA -0.163 56.241 56.400 0.006 0.000 1.190 602 E CB 0.447 30.148 29.700 0.001 0.000 1.191 602 E HN 0.209 nan 8.360 nan 0.000 0.557 603 K N 0.000 120.377 120.400 -0.038 0.000 2.780 603 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 603 K CA 0.000 56.251 56.287 -0.060 0.000 0.838 603 K CB 0.000 32.452 32.500 -0.079 0.000 1.064 603 K HN 0.000 nan 8.250 nan 0.000 0.543