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_F 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 1.029 177.843 177.300 -0.810 0.000 1.148 2 P CA 1.095 63.537 63.100 -1.098 0.000 0.822 2 P CB 0.159 31.033 31.700 -1.377 0.000 0.784 3 D N -0.864 119.347 120.400 -0.314 0.000 2.178 3 D HA -0.135 4.505 4.640 -0.000 0.000 0.202 3 D C 1.388 177.656 176.300 -0.055 0.000 0.974 3 D CA 1.021 55.001 54.000 -0.033 0.000 0.841 3 D CB -0.481 40.320 40.800 0.002 0.000 0.953 3 D HN 0.201 nan 8.370 nan 0.000 0.478 4 D N 0.424 120.752 120.400 -0.120 0.000 2.117 4 D HA -0.096 4.544 4.640 -0.000 0.000 0.197 4 D C 2.340 178.598 176.300 -0.070 0.000 0.987 4 D CA 0.423 54.379 54.000 -0.074 0.000 0.829 4 D CB -0.095 40.657 40.800 -0.081 0.000 0.961 4 D HN 0.092 nan 8.370 nan 0.000 0.460 5 V N 0.626 120.445 119.914 -0.159 0.000 2.358 5 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 5 V C 2.233 178.333 176.094 0.010 0.000 1.047 5 V CA 1.286 63.528 62.300 -0.098 0.000 1.035 5 V CB -0.726 31.039 31.823 -0.096 0.000 0.658 5 V HN 0.134 nan 8.190 nan 0.000 0.452 6 F N 0.431 120.439 119.950 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 59.839 58.000 0.091 0.000 1.293 6 F CB -0.214 38.777 39.000 -0.014 0.000 1.013 6 F HN 0.054 nan 8.300 nan 0.000 0.486 7 K N 1.060 121.573 120.400 0.188 0.000 2.057 7 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 7 K C 2.150 178.799 176.600 0.083 0.000 1.050 7 K CA 0.868 57.219 56.287 0.107 0.000 0.935 7 K CB -0.260 32.275 32.500 0.058 0.000 0.715 7 K HN 0.295 nan 8.250 nan 0.000 0.439 8 L N 0.731 121.995 121.223 0.068 0.000 2.012 8 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 8 L C 2.445 179.355 176.870 0.066 0.000 1.073 8 L CA 1.712 56.580 54.840 0.045 0.000 0.748 8 L CB -0.581 41.492 42.059 0.023 0.000 0.891 8 L HN 0.356 nan 8.230 nan 0.000 0.431 9 A N -0.237 122.656 122.820 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 2.093 54.213 52.037 0.139 0.000 0.623 9 A CB -0.491 18.675 19.000 0.276 0.000 0.818 9 A HN 0.424 nan 8.150 nan 0.000 0.443 10 K N -0.638 119.832 120.400 0.117 0.000 2.025 10 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 10 K C 1.434 178.061 176.600 0.045 0.000 1.049 10 K CA 1.622 57.955 56.287 0.076 0.000 0.933 10 K CB -0.212 32.332 32.500 0.073 0.000 0.714 10 K HN 0.366 nan 8.250 nan 0.000 0.438 11 D N 0.924 121.349 120.400 0.042 0.000 2.117 11 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 11 D C 1.564 177.874 176.300 0.016 0.000 0.987 11 D CA 1.048 55.062 54.000 0.024 0.000 0.829 11 D CB -0.048 40.764 40.800 0.020 0.000 0.961 11 D HN 0.257 nan 8.370 nan 0.000 0.460 12 E N 0.432 120.643 120.200 0.018 0.000 2.502 12 E HA -0.016 4.334 4.350 -0.000 0.000 0.194 12 E C 0.141 176.742 176.600 0.003 0.000 1.062 12 E CA 0.055 56.459 56.400 0.007 0.000 0.867 12 E CB 0.124 29.826 29.700 0.004 0.000 0.888 12 E HN 0.348 nan 8.360 nan 0.000 0.510 13 K N 0.161 120.566 120.400 0.009 0.000 3.096 13 K HA -0.145 4.175 4.320 -0.000 0.000 0.266 13 K C -0.360 176.229 176.600 -0.018 0.000 1.043 13 K CA 0.086 56.372 56.287 -0.002 0.000 0.758 13 K CB -1.877 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 1.802 177.852 176.094 -0.073 0.000 1.034 14 V CA 1.144 63.429 62.300 -0.024 0.000 1.115 14 V CB 1.019 32.847 31.823 0.008 0.000 0.934 14 V HN 0.512 nan 8.190 nan 0.000 0.485 15 E N 3.786 123.882 120.200 -0.174 0.000 2.413 15 E HA 0.106 4.456 4.350 -0.000 0.000 0.203 15 E C -0.325 175.940 176.600 -0.559 0.000 0.957 15 E CA 0.034 56.201 56.400 -0.388 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 0.062 120.369 120.300 0.011 0.000 2.553 16 Y HA 0.523 5.073 4.550 -0.000 0.000 0.347 16 Y C -0.803 175.062 175.900 -0.058 0.000 1.019 16 Y CA -1.473 56.623 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 1.630 121.597 119.914 0.087 0.000 2.444 17 V HA 0.215 4.335 4.120 -0.000 0.000 0.294 17 V C -1.175 174.845 176.094 -0.124 0.000 1.022 17 V CA -0.724 61.504 62.300 -0.120 0.000 0.850 17 V CB 1.673 33.289 31.823 -0.345 0.000 0.992 17 V HN 0.681 nan 8.190 nan 0.000 0.426 18 D N 3.473 123.790 120.400 -0.138 0.000 2.317 18 D HA 0.376 5.016 4.640 -0.000 0.000 0.234 18 D C -0.388 175.758 176.300 -0.257 0.000 1.112 18 D CA -0.038 53.865 54.000 -0.163 0.000 0.840 18 D CB 1.591 42.344 40.800 -0.078 0.000 1.078 18 D HN 0.278 nan 8.370 nan 0.000 0.486 19 V N 5.821 125.419 119.914 -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 61.571 62.300 -0.809 0.000 0.932 19 V CB 0.275 31.064 31.823 -1.724 0.000 1.011 19 V HN 0.415 nan 8.190 nan 0.000 0.475 20 R N 5.107 125.493 120.500 -0.190 0.000 2.589 20 R HA 0.820 5.160 4.340 -0.000 0.000 0.293 20 R C -0.993 175.364 176.300 0.096 0.000 0.963 20 R CA -0.483 55.538 56.100 -0.132 0.000 0.905 20 R CB 2.156 32.354 30.300 -0.170 0.000 1.144 20 R HN 0.690 nan 8.270 nan 0.000 0.459 21 F N -1.737 118.174 119.950 -0.064 0.000 2.654 21 F HA 0.516 5.043 4.527 -0.000 0.000 0.308 21 F C -0.878 174.923 175.800 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 39.819 39.000 0.089 0.000 1.309 21 F HN 0.430 nan 8.300 nan 0.000 0.446 22 C N 3.372 122.745 119.300 0.122 0.000 2.388 22 C HA 0.557 5.017 4.460 -0.000 0.000 0.362 22 C C -0.116 174.965 174.990 0.152 0.000 1.266 22 C CA -0.309 58.742 59.018 0.054 0.000 2.028 22 C CB -0.310 27.449 27.740 0.031 0.000 2.440 22 C HN 0.960 nan 8.230 nan 0.000 0.547 23 D N 3.925 124.311 120.400 -0.022 0.000 2.451 23 D HA 0.061 4.701 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 -0.610 53.318 54.000 -0.121 0.000 1.028 23 D CB 0.343 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 -0.028 121.255 121.223 0.100 0.000 1.955 24 L HA -0.109 4.231 4.340 -0.000 0.000 0.213 24 L C -0.535 176.424 176.870 0.147 0.000 1.072 24 L CA 1.923 56.853 54.840 0.151 0.000 0.755 24 L CB -1.504 40.578 42.059 0.038 0.000 0.888 24 L HN 0.454 nan 8.230 nan 0.000 0.432 25 P HA -0.115 nan 4.420 nan 0.000 0.219 25 P C 0.753 178.130 177.300 0.129 0.000 1.146 25 P CA 2.173 65.236 63.100 -0.062 0.000 0.808 25 P CB 0.103 31.688 31.700 -0.193 0.000 0.779 26 G N -1.373 107.484 108.800 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 44.665 45.100 0.096 0.000 0.739 26 G HN 0.220 nan 8.290 nan 0.000 0.502 27 I N 2.874 123.442 120.570 -0.004 0.000 2.353 27 I HA 0.455 4.625 4.170 -0.000 0.000 0.293 27 I C 0.732 176.790 176.117 -0.098 0.000 0.992 27 I CA -0.899 60.372 61.300 -0.048 0.000 1.268 27 I CB 1.257 39.227 38.000 -0.049 0.000 1.387 27 I HN -0.042 nan 8.210 nan 0.000 0.478 28 M N 5.735 125.260 119.600 -0.124 0.000 2.239 28 M HA 0.176 4.656 4.480 -0.000 0.000 0.348 28 M C -0.042 176.070 176.300 -0.313 0.000 1.239 28 M CA 0.090 55.264 55.300 -0.211 0.000 1.114 28 M CB 0.419 32.893 32.600 -0.210 0.000 1.641 28 M HN 0.469 nan 8.290 nan 0.000 0.453 29 Q N 2.504 121.986 119.800 -0.530 0.000 2.241 29 Q HA 0.624 4.964 4.340 -0.000 0.000 0.262 29 Q C -0.330 175.311 176.000 -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 30.542 28.738 -1.020 0.000 1.311 29 Q HN 0.822 nan 8.270 nan 0.000 0.461 30 H N -1.453 117.319 119.070 -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 54.756 56.048 -0.366 0.000 1.132 30 H CB 0.518 30.077 29.762 -0.337 0.000 1.848 30 H HN 0.548 nan 8.280 nan 0.000 0.524 31 F N -1.034 118.654 119.950 -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 -0.807 56.888 58.000 -0.509 0.000 0.951 31 F CB 1.697 40.347 39.000 -0.583 0.000 1.323 31 F HN 0.593 nan 8.300 nan 0.000 0.451 32 T N 3.565 118.072 114.554 -0.077 0.000 2.856 32 T HA 0.774 5.124 4.350 -0.000 0.000 0.283 32 T C -0.454 174.258 174.700 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 -0.026 120.568 120.570 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 2.506 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 0.092 nan 4.420 nan 0.000 0.271 34 P C 0.429 177.853 177.300 0.208 0.000 1.218 34 P CA -0.123 63.160 63.100 0.305 0.000 0.780 34 P CB 1.408 33.243 31.700 0.224 0.000 0.901 35 A N 3.020 125.922 122.820 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 2.225 54.357 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 -0.126 115.651 115.700 0.127 0.000 2.419 36 S HA 0.060 4.530 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 1.149 59.410 58.200 0.101 0.000 0.982 36 S CB -0.464 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 -0.053 122.868 122.820 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 -0.354 51.787 52.037 0.173 0.000 0.843 37 A CB -0.429 18.669 19.000 0.163 0.000 0.873 37 A HN 0.503 nan 8.150 nan 0.000 0.492 38 F N 2.509 122.541 119.950 0.136 0.000 2.335 38 F HA 0.472 4.999 4.527 -0.000 0.000 0.365 38 F C -0.335 175.614 175.800 0.249 0.000 1.122 38 F CA -1.773 56.359 58.000 0.220 0.000 1.151 38 F CB 0.131 39.279 39.000 0.246 0.000 1.282 38 F HN 0.372 nan 8.300 nan 0.000 0.513 39 D N 2.510 122.829 120.400 -0.135 0.000 2.837 39 D HA 0.316 4.956 4.640 -0.000 0.000 0.294 39 D C 0.543 176.802 176.300 -0.068 0.000 1.158 39 D CA -0.715 53.112 54.000 -0.289 0.000 1.073 39 D CB 0.747 41.432 40.800 -0.193 0.000 1.419 39 D HN 0.111 nan 8.370 nan 0.000 0.584 40 K N -0.319 120.004 120.400 -0.129 0.000 2.152 40 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 40 K C 1.899 178.597 176.600 0.164 0.000 1.048 40 K CA 1.739 58.095 56.287 0.115 0.000 0.933 40 K CB -0.326 32.162 32.500 -0.021 0.000 0.721 40 K HN 0.447 nan 8.250 nan 0.000 0.447 41 S N 0.148 115.896 115.700 0.078 0.000 2.442 41 S HA -0.092 4.378 4.470 -0.000 0.000 0.236 41 S C 1.984 176.651 174.600 0.112 0.000 1.007 41 S CA 0.984 59.232 58.200 0.080 0.000 0.965 41 S CB -0.445 62.783 63.200 0.046 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 -0.015 4.105 4.120 -0.000 0.000 0.247 42 V C 2.098 178.220 176.094 0.046 0.000 1.048 42 V CA 1.604 63.977 62.300 0.122 0.000 1.049 42 V CB -0.947 30.966 31.823 0.151 0.000 0.672 42 V HN 0.481 nan 8.190 nan 0.000 0.457 43 F N 0.252 120.236 119.950 0.058 0.000 2.293 43 F HA -0.039 4.488 4.527 -0.000 0.000 0.297 43 F C 2.235 178.043 175.800 0.013 0.000 1.089 43 F CA 1.247 59.261 58.000 0.023 0.000 1.377 43 F CB -0.227 38.770 39.000 -0.005 0.000 1.051 43 F HN 0.196 nan 8.300 nan 0.000 0.511 44 D N -0.148 120.370 120.400 0.196 0.000 2.144 44 D HA -0.096 4.544 4.640 -0.000 0.000 0.207 44 D C 1.535 177.863 176.300 0.047 0.000 0.970 44 D CA 1.365 55.424 54.000 0.099 0.000 0.853 44 D CB -0.329 40.517 40.800 0.078 0.000 1.007 44 D HN 0.237 nan 8.370 nan 0.000 0.469 45 D N -0.201 120.229 120.400 0.049 0.000 2.338 45 D HA 0.217 4.857 4.640 -0.000 0.000 0.208 45 D C 1.424 177.736 176.300 0.020 0.000 0.997 45 D CA 0.851 54.865 54.000 0.024 0.000 0.880 45 D CB 0.977 41.794 40.800 0.029 0.000 0.980 45 D HN 0.249 nan 8.370 nan 0.000 0.509 46 G N 0.527 109.360 108.800 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 0.171 121.473 121.223 0.132 0.000 2.346 47 L HA 0.752 5.092 4.340 -0.000 0.000 0.276 47 L C 0.834 177.752 176.870 0.081 0.000 1.006 47 L CA -0.641 54.267 54.840 0.113 0.000 0.817 47 L CB 1.989 44.128 42.059 0.134 0.000 1.272 47 L HN 1.218 nan 8.230 nan 0.000 0.421 48 A N 3.003 125.856 122.820 0.056 0.000 2.304 48 A HA 0.788 5.108 4.320 -0.000 0.000 0.301 48 A C -1.106 176.529 177.584 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 0.157 119.994 119.950 -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 1.684 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 1.439 121.309 120.400 -0.883 0.000 2.210 50 D HA 0.456 5.096 4.640 -0.000 0.000 0.249 50 D C 0.123 176.173 176.300 -0.418 0.000 1.078 50 D CA -0.485 53.163 54.000 -0.586 0.000 0.875 50 D CB 1.560 41.974 40.800 -0.642 0.000 1.175 50 D HN 0.782 nan 8.370 nan 0.000 0.440 51 G N 1.507 110.174 108.800 -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 -0.042 174.790 174.900 -0.113 0.000 1.085 51 G CA -0.334 44.710 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 0.725 175.330 174.600 0.008 0.000 1.113 52 S CA -0.012 58.142 58.200 -0.077 0.000 1.013 52 S CB 1.429 64.561 63.200 -0.114 0.000 1.076 52 S HN 1.054 nan 8.310 nan 0.000 0.534 53 S N 0.000 115.702 115.700 0.003 0.000 3.443 53 S HA -0.186 4.284 4.470 -0.000 0.000 0.635 53 S C 0.174 174.791 174.600 0.028 0.000 2.555 53 S CA 0.464 58.675 58.200 0.019 0.000 2.778 53 S CB -0.854 62.363 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 0.607 176.796 176.117 0.120 0.000 1.240 54 I CA 0.712 62.051 61.300 0.064 0.000 1.355 54 I CB 0.237 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 -0.574 120.025 120.500 0.166 0.000 2.393 55 R HA 0.536 4.876 4.340 -0.000 0.000 0.310 55 R C 0.763 177.247 176.300 0.306 0.000 0.968 55 R CA 0.582 56.832 56.100 0.249 0.000 0.867 55 R CB 1.005 31.492 30.300 0.310 0.000 1.124 55 R HN 0.325 nan 8.270 nan 0.000 0.450 56 G N 3.530 112.531 108.800 0.335 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 -0.306 45.027 45.100 0.388 0.000 1.020 56 G HN 0.428 nan 8.290 nan 0.000 0.563 57 F N 2.062 122.156 119.950 0.240 0.000 2.239 57 F HA 0.540 5.067 4.527 -0.000 0.000 0.288 57 F C 1.534 177.446 175.800 0.187 0.000 1.225 57 F CA -0.269 57.916 58.000 0.307 0.000 1.162 57 F CB -0.119 39.012 39.000 0.218 0.000 1.484 57 F HN 0.206 nan 8.300 nan 0.000 0.512 58 Q N 0.791 120.661 119.800 0.117 0.000 2.283 58 Q HA 0.095 4.435 4.340 -0.000 0.000 0.269 58 Q C 0.429 176.392 176.000 -0.061 0.000 1.187 58 Q CA -0.083 55.687 55.803 -0.055 0.000 0.922 58 Q CB 0.497 29.060 28.738 -0.291 0.000 1.323 58 Q HN 0.571 nan 8.270 nan 0.000 0.432 59 S N 2.447 118.058 115.700 -0.149 0.000 2.502 59 S HA 0.162 4.632 4.470 -0.000 0.000 0.251 59 S C 0.776 175.154 174.600 -0.370 0.000 1.254 59 S CA -0.433 57.579 58.200 -0.313 0.000 0.989 59 S CB 0.311 63.206 63.200 -0.508 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 -0.377 0.000 3.595 60 I HA 0.441 4.611 4.170 -0.000 0.000 0.336 60 I C 0.576 176.622 176.117 -0.118 0.000 1.402 60 I CA -0.056 61.127 61.300 -0.194 0.000 1.223 60 I CB -0.673 37.264 38.000 -0.105 0.000 1.455 60 I HN 0.722 nan 8.210 nan 0.000 0.456 61 H N -0.447 118.631 119.070 0.014 0.000 3.854 61 H HA 0.339 4.895 4.556 -0.000 0.000 0.264 61 H C 0.114 175.457 175.328 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 30.247 29.762 0.021 0.000 1.558 61 H HN 0.446 nan 8.280 nan 0.000 0.751 62 E N 1.493 121.787 120.200 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 0.755 57.231 56.400 0.127 0.000 1.259 62 E CB 0.835 30.650 29.700 0.192 0.000 1.167 62 E HN 0.355 nan 8.360 nan 0.000 0.569 63 S N 0.365 116.031 115.700 -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 60.054 58.200 -0.098 0.000 2.788 63 S CB -1.270 61.886 63.200 -0.072 0.000 2.015 63 S HN 0.260 nan 8.310 nan 0.000 0.525 64 D N 3.717 124.045 120.400 -0.119 0.000 2.455 64 D HA 0.426 5.066 4.640 -0.000 0.000 0.241 64 D C 0.282 176.453 176.300 -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 0.221 119.703 119.600 -0.197 0.000 2.644 65 M HA 0.609 5.089 4.480 -0.000 0.000 0.304 65 M C -1.556 174.676 176.300 -0.114 0.000 1.215 65 M CA -1.239 53.949 55.300 -0.188 0.000 0.871 65 M CB 2.263 34.748 32.600 -0.192 0.000 1.740 65 M HN 0.104 nan 8.290 nan 0.000 0.464 66 L N 2.492 123.674 121.223 -0.069 0.000 2.341 66 L HA 0.639 4.979 4.340 -0.000 0.000 0.278 66 L C -1.867 175.059 176.870 0.093 0.000 1.005 66 L CA -0.581 54.257 54.840 -0.003 0.000 0.818 66 L CB 1.873 43.916 42.059 -0.026 0.000 1.259 66 L HN 0.688 nan 8.230 nan 0.000 0.418 67 L N 5.922 127.216 121.223 0.120 0.000 2.287 67 L HA 0.500 4.840 4.340 -0.000 0.000 0.287 67 L C -0.771 176.350 176.870 0.418 0.000 1.022 67 L CA -0.404 54.584 54.840 0.246 0.000 0.814 67 L CB 1.374 43.461 42.059 0.046 0.000 1.217 67 L HN 0.436 nan 8.230 nan 0.000 0.420 68 L N 6.359 127.845 121.223 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 -1.602 53.372 54.840 0.222 0.000 0.816 68 L CB 1.941 44.033 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 -0.394 0.000 1.231 69 P CA -0.336 62.068 63.100 -1.160 0.000 0.790 69 P CB 1.498 32.289 31.700 -1.514 0.000 0.951 70 D N 3.187 123.370 120.400 -0.362 0.000 2.460 70 D HA 0.169 4.808 4.640 -0.000 0.000 0.232 70 D C -1.397 174.877 176.300 -0.042 0.000 1.079 70 D CA -2.617 51.369 54.000 -0.024 0.000 0.864 70 D CB 1.021 41.776 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 0.953 178.233 177.300 -0.035 0.000 1.146 71 P CA 0.710 63.870 63.100 0.099 0.000 0.813 71 P CB 0.651 32.425 31.700 0.123 0.000 0.778 72 E N -0.329 119.822 120.200 -0.081 0.000 2.347 72 E HA -0.065 4.285 4.350 -0.000 0.000 0.196 72 E C 1.689 178.134 176.600 -0.259 0.000 1.008 72 E CA 1.387 57.648 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 -2.341 112.103 114.554 -0.184 0.000 3.107 73 T HA 0.336 4.686 4.350 -0.000 0.000 0.249 73 T C 0.813 175.431 174.700 -0.138 0.000 1.096 73 T CA 0.142 62.145 62.100 -0.161 0.000 1.012 73 T CB 0.205 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 2.542 125.289 122.820 -0.122 0.000 2.491 74 A HA 0.577 4.897 4.320 -0.000 0.000 0.261 74 A C 0.233 177.759 177.584 -0.096 0.000 1.101 74 A CA -0.354 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 -1.079 175.186 176.300 -0.059 0.000 1.001 75 R CA -0.911 55.146 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 1.951 122.492 120.570 -0.047 0.000 2.471 76 I HA 0.038 4.208 4.170 -0.000 0.000 0.286 76 I C 0.746 176.836 176.117 -0.045 0.000 1.079 76 I CA -0.147 61.128 61.300 -0.043 0.000 1.398 76 I CB 0.504 38.479 38.000 -0.041 0.000 1.403 76 I HN 0.378 nan 8.210 nan 0.000 0.530 77 D N 9.558 129.942 120.400 -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 -0.122 0.000 1.187 77 D CA -1.230 52.770 54.000 -0.001 0.000 0.875 77 D CB 1.744 42.599 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 -0.535 0.000 0.788 78 P CB 0.128 31.392 31.700 -0.727 0.000 1.072 79 F N -0.435 119.541 119.950 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 57.578 58.000 0.027 0.000 1.411 79 F CB -0.743 38.243 39.000 -0.024 0.000 1.125 79 F HN -0.329 nan 8.300 nan 0.000 0.610 80 R N 1.339 121.968 120.500 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 0.858 31.253 30.300 0.159 0.000 0.951 80 R HN 0.272 nan 8.270 nan 0.000 0.418 81 A N 4.289 127.180 122.820 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 1.640 53.734 52.037 0.096 0.000 0.624 81 A CB -0.270 18.786 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 51.718 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 0.287 nan 8.150 nan 0.000 0.502 83 K N 2.357 122.778 120.400 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 1.066 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 4.724 119.309 114.554 0.051 0.000 2.876 84 T HA 0.449 4.799 4.350 -0.000 0.000 0.289 84 T C -1.286 173.415 174.700 0.002 0.000 1.014 84 T CA -0.758 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 0.428 nan 8.240 nan 0.000 0.458 85 L N 3.526 124.728 121.223 -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 42.551 42.059 -0.124 0.000 1.227 85 L HN 0.588 nan 8.230 nan 0.000 0.417 86 N N 6.186 124.819 118.700 -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 1.193 121.707 120.570 -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 60.196 61.300 -0.086 0.000 1.038 87 I CB 2.008 39.913 38.000 -0.157 0.000 1.244 87 I HN 0.401 nan 8.210 nan 0.000 0.420 88 N N 4.025 122.676 118.700 -0.081 0.000 2.509 88 N HA 0.632 5.372 4.740 -0.000 0.000 0.287 88 N C -1.138 174.295 175.510 -0.128 0.000 1.121 88 N CA -0.088 52.952 53.050 -0.017 0.000 0.977 88 N CB 1.099 39.518 38.487 -0.114 0.000 1.167 88 N HN 0.257 nan 8.380 nan 0.000 0.476 89 F N 0.167 119.991 119.950 -0.210 0.000 2.611 89 F HA 0.545 5.072 4.527 -0.000 0.000 0.324 89 F C -0.275 175.379 175.800 -0.245 0.000 1.061 89 F CA -0.842 57.052 58.000 -0.176 0.000 0.954 89 F CB 0.977 39.957 39.000 -0.033 0.000 1.301 89 F HN 0.232 nan 8.300 nan 0.000 0.482 90 F N 0.781 120.871 119.950 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 0.127 0.000 1.151 90 F HN -0.074 nan 8.300 nan 0.000 0.474 91 V N 3.748 123.806 119.914 0.241 0.000 2.406 91 V HA 0.253 4.373 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 61.943 62.300 0.132 0.000 0.915 91 V CB 0.293 32.143 31.823 0.046 0.000 0.988 91 V HN 0.707 nan 8.190 nan 0.000 0.466 92 H N 2.004 121.095 119.070 0.034 0.000 2.710 92 H HA 0.361 4.917 4.556 -0.000 0.000 0.361 92 H C -0.921 174.366 175.328 -0.067 0.000 1.175 92 H CA -0.780 55.273 56.048 0.008 0.000 1.206 92 H CB 2.462 32.229 29.762 0.009 0.000 1.750 92 H HN 0.681 nan 8.280 nan 0.000 0.553 93 D N 1.226 121.669 120.400 0.071 0.000 2.312 93 D HA 0.110 4.750 4.640 -0.000 0.000 0.252 93 D C -1.684 174.543 176.300 -0.122 0.000 1.150 93 D CA -1.686 52.293 54.000 -0.036 0.000 0.870 93 D CB 1.524 42.369 40.800 0.075 0.000 1.153 93 D HN 0.098 nan 8.370 nan 0.000 0.457 94 P HA -0.187 nan 4.420 nan 0.000 0.215 94 P C 0.784 177.862 177.300 -0.371 0.000 1.163 94 P CA 1.445 64.252 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 -0.292 119.662 119.950 0.008 0.000 2.014 95 F HA -0.166 4.361 4.527 -0.000 0.000 0.295 95 F C 2.486 178.295 175.800 0.015 0.000 1.145 95 F CA 1.782 59.786 58.000 0.008 0.000 1.178 95 F CB -2.409 36.593 39.000 0.004 0.000 0.972 95 F HN -0.078 nan 8.300 nan 0.000 0.476 96 T N -1.898 112.801 114.554 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 0.545 62.731 62.100 0.144 0.000 1.103 96 T CB -0.335 68.614 68.868 0.135 0.000 0.921 96 T HN 0.203 nan 8.240 nan 0.000 0.510 97 L N 0.055 121.330 121.223 0.088 0.000 4.232 97 L HA -0.132 4.208 4.340 -0.000 0.000 0.415 97 L C 0.163 177.166 176.870 0.223 0.000 1.168 97 L CA 0.663 55.561 54.840 0.096 0.000 0.966 97 L CB -1.130 40.944 42.059 0.025 0.000 2.052 97 L HN 0.388 nan 8.230 nan 0.000 0.887 98 E N 0.963 121.260 120.200 0.162 0.000 2.259 98 E HA 0.273 4.623 4.350 -0.000 0.000 0.281 98 E C -2.122 174.500 176.600 0.038 0.000 1.037 98 E CA -1.828 54.637 56.400 0.109 0.000 0.854 98 E CB 0.850 30.594 29.700 0.074 0.000 1.051 98 E HN 0.020 nan 8.360 nan 0.000 0.409 99 P HA -0.105 nan 4.420 nan 0.000 0.261 99 P C -0.627 176.583 177.300 -0.149 0.000 1.183 99 P CA 0.243 63.112 63.100 -0.385 0.000 0.761 99 P CB -0.080 31.409 31.700 -0.353 0.000 0.785 100 Y N 3.760 123.892 120.300 -0.280 0.000 2.632 100 Y HA -0.018 4.532 4.550 -0.000 0.000 0.329 100 Y C 1.614 177.379 175.900 -0.225 0.000 1.174 100 Y CA -0.305 57.663 58.100 -0.221 0.000 1.469 100 Y CB 0.246 38.546 38.460 -0.266 0.000 1.242 100 Y HN 0.431 nan 8.280 nan 0.000 0.540 101 S N 4.986 120.416 115.700 -0.450 0.000 2.507 101 S HA -0.070 4.400 4.470 -0.000 0.000 0.235 101 S C 1.220 175.428 174.600 -0.653 0.000 0.988 101 S CA 0.832 58.749 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 0.867 120.650 120.500 -1.196 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 0.076 55.675 56.100 -0.835 0.000 1.080 102 R CB -0.093 29.751 30.300 -0.761 0.000 1.155 102 R HN 0.392 nan 8.270 nan 0.000 0.531 103 D N 1.691 121.747 120.400 -0.573 0.000 2.339 103 D HA 0.118 4.758 4.640 -0.000 0.000 0.241 103 D C -1.761 174.419 176.300 -0.199 0.000 1.183 103 D CA -2.499 51.354 54.000 -0.244 0.000 0.859 103 D CB 1.783 42.508 40.800 -0.124 0.000 1.067 103 D HN -0.187 nan 8.370 nan 0.000 0.484 104 P HA -0.152 nan 4.420 nan 0.000 0.216 104 P C 1.048 178.143 177.300 -0.343 0.000 1.150 104 P CA 1.274 64.253 63.100 -0.202 0.000 0.843 104 P CB 0.207 31.867 31.700 -0.066 0.000 0.787 105 R N -1.095 119.117 120.500 -0.479 0.000 2.148 105 R HA -0.045 4.295 4.340 -0.000 0.000 0.227 105 R C 1.924 178.217 176.300 -0.013 0.000 1.103 105 R CA 1.261 57.086 56.100 -0.457 0.000 0.983 105 R CB -0.754 29.197 30.300 -0.581 0.000 0.874 105 R HN 0.381 nan 8.270 nan 0.000 0.451 106 N N 0.356 119.039 118.700 -0.028 0.000 2.216 106 N HA -0.063 4.677 4.740 -0.000 0.000 0.183 106 N C 1.591 176.999 175.510 -0.172 0.000 1.017 106 N CA 0.500 53.513 53.050 -0.062 0.000 0.861 106 N CB 0.111 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 2.470 178.420 176.117 -0.279 0.000 1.100 107 I CA 0.960 62.015 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 0.687 123.415 122.820 -0.153 0.000 1.933 108 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 108 A C 2.562 180.138 177.584 -0.014 0.000 1.175 108 A CA 1.687 53.702 52.037 -0.037 0.000 0.628 108 A CB -0.638 18.423 19.000 0.101 0.000 0.814 108 A HN 0.377 nan 8.150 nan 0.000 0.444 109 R N -0.093 120.403 120.500 -0.006 0.000 2.075 109 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 109 R C 2.038 178.306 176.300 -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 -0.065 0.000 0.858 109 R HN 0.472 nan 8.270 nan 0.000 0.435 110 K N -0.071 120.277 120.400 -0.088 0.000 2.097 110 K HA -0.096 4.224 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 1.289 57.532 56.287 -0.073 0.000 0.933 110 K CB -0.101 32.317 32.500 -0.137 0.000 0.717 110 K HN 0.240 nan 8.250 nan 0.000 0.442 111 A N 1.703 124.515 122.820 -0.013 0.000 1.902 111 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 111 A C 1.877 179.538 177.584 0.128 0.000 1.181 111 A CA 1.429 53.511 52.037 0.075 0.000 0.623 111 A CB -0.302 18.728 19.000 0.050 0.000 0.818 111 A HN 0.293 nan 8.150 nan 0.000 0.443 112 E N -0.185 120.056 120.200 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 -0.047 118.679 118.700 0.044 0.000 2.188 113 N HA -0.165 4.575 4.740 -0.000 0.000 0.184 113 N C 1.753 177.305 175.510 0.071 0.000 1.018 113 N CA 0.616 53.688 53.050 0.036 0.000 0.858 113 N CB -0.119 38.378 38.487 0.017 0.000 0.989 113 N HN 0.171 nan 8.380 nan 0.000 0.426 114 Y N 1.751 122.047 120.300 -0.007 0.000 2.242 114 Y HA -0.103 4.447 4.550 -0.000 0.000 0.291 114 Y C 2.215 178.127 175.900 0.019 0.000 1.137 114 Y CA 0.956 59.059 58.100 0.004 0.000 1.181 114 Y CB -0.143 38.321 38.460 0.005 0.000 0.989 114 Y HN 0.047 nan 8.280 nan 0.000 0.527 115 L N 0.242 121.440 121.223 -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 2.072 56.856 54.840 -0.093 0.000 0.748 115 L CB -0.581 41.503 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 -0.297 3.873 4.170 -0.000 0.000 0.245 116 I C 2.757 178.824 176.117 -0.085 0.000 1.100 116 I CA 1.474 62.742 61.300 -0.053 0.000 1.374 116 I CB -0.338 37.649 38.000 -0.022 0.000 1.057 116 I HN 0.397 nan 8.210 nan 0.000 0.413 117 S N 0.155 115.784 115.700 -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 1.471 59.601 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 -2.804 111.575 114.554 -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 1.019 62.965 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 1.224 nan 8.240 nan 0.000 0.501 119 G N 1.349 110.090 108.800 -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 0.423 45.493 45.100 -0.050 0.000 0.632 119 G HN 0.581 nan 8.290 nan 0.000 0.537 120 I N 0.756 121.301 120.570 -0.042 0.000 2.208 120 I HA 0.211 4.381 4.170 -0.000 0.000 0.245 120 I C 1.615 177.739 176.117 0.013 0.000 1.097 120 I CA 1.738 63.033 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 0.739 nan 8.210 nan 0.000 0.413 121 A N 0.279 123.106 122.820 0.011 0.000 2.564 121 A HA 0.405 4.725 4.320 -0.000 0.000 0.291 121 A C -0.976 176.622 177.584 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 19.660 19.000 0.067 0.000 1.283 121 A HN 0.200 nan 8.150 nan 0.000 0.430 122 D N -1.240 119.184 120.400 0.039 0.000 2.469 122 D HA 0.322 4.962 4.640 -0.000 0.000 0.213 122 D C 0.033 176.330 176.300 -0.005 0.000 1.135 122 D CA 0.620 54.632 54.000 0.020 0.000 0.834 122 D CB 0.739 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 -1.329 173.255 174.700 -0.194 0.000 1.078 123 T CA -0.785 61.210 62.100 -0.175 0.000 1.028 123 T CB 1.888 70.529 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 -0.607 51.439 52.037 0.014 0.000 0.832 124 A CB 0.266 19.436 19.000 0.283 0.000 1.163 124 A HN 0.862 nan 8.150 nan 0.000 0.499 125 Y N 1.318 121.654 120.300 0.060 0.000 2.313 125 Y HA 0.495 5.045 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 -0.073 58.048 58.100 0.036 0.000 1.169 125 Y CB 1.218 39.521 38.460 -0.261 0.000 1.192 125 Y HN 0.598 nan 8.280 nan 0.000 0.487 126 F N 1.370 121.424 119.950 0.173 0.000 2.493 126 F HA 0.596 5.123 4.527 -0.000 0.000 0.329 126 F C 0.403 176.236 175.800 0.056 0.000 1.126 126 F CA -1.080 56.896 58.000 -0.041 0.000 0.937 126 F CB 2.095 40.850 39.000 -0.408 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 -1.536 173.430 174.900 0.110 0.000 1.334 127 G CA -0.696 44.482 45.100 0.130 0.000 0.954 127 G HN 0.847 nan 8.290 nan 0.000 0.500 128 A N 2.870 125.710 122.820 0.034 0.000 2.342 128 A HA 0.831 5.151 4.320 -0.000 0.000 0.323 128 A C -0.298 177.235 177.584 -0.085 0.000 1.125 128 A CA -0.796 51.299 52.037 0.098 0.000 0.785 128 A CB 1.249 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 1.665 121.878 120.200 0.022 0.000 2.207 129 E HA 0.512 4.862 4.350 -0.000 0.000 0.250 129 E C -0.646 175.968 176.600 0.024 0.000 0.890 129 E CA -0.569 55.801 56.400 -0.050 0.000 0.749 129 E CB 1.803 31.500 29.700 -0.006 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 0.126 0.000 2.260 130 A HA 0.315 4.635 4.320 -0.000 0.000 0.314 130 A C -0.094 177.760 177.584 0.449 0.000 1.257 130 A CA -0.610 51.642 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 0.872 121.189 120.200 0.196 0.000 2.319 131 E HA 0.605 4.955 4.350 -0.000 0.000 0.268 131 E C -0.802 175.757 176.600 -0.068 0.000 1.050 131 E CA -0.068 56.307 56.400 -0.041 0.000 0.878 131 E CB 1.175 30.777 29.700 -0.163 0.000 1.066 131 E HN 0.647 nan 8.360 nan 0.000 0.406 132 F N -1.223 118.479 119.950 -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 -1.253 56.359 58.000 -0.647 0.000 0.946 132 F CB 0.898 39.111 39.000 -1.313 0.000 1.336 132 F HN 0.273 nan 8.300 nan 0.000 0.457 133 Y N 1.585 121.780 120.300 -0.175 0.000 2.429 133 Y HA 0.694 5.244 4.550 -0.000 0.000 0.342 133 Y C -0.315 175.384 175.900 -0.335 0.000 1.004 133 Y CA -0.921 56.967 58.100 -0.353 0.000 1.075 133 Y CB 2.057 40.272 38.460 -0.409 0.000 1.214 133 Y HN 0.480 nan 8.280 nan 0.000 0.455 134 I N 4.602 124.956 120.570 -0.361 0.000 2.330 134 I HA 0.316 4.486 4.170 -0.000 0.000 0.289 134 I C -0.932 174.966 176.117 -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 3.536 123.567 119.950 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 -0.593 57.506 58.000 0.167 0.000 1.002 135 F CB 1.470 40.564 39.000 0.156 0.000 1.319 135 F HN 0.399 nan 8.300 nan 0.000 0.495 136 D N -0.612 120.016 120.400 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 -0.600 115.205 115.700 0.175 0.000 2.565 137 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 1.153 137 S CA -0.833 57.426 58.200 0.098 0.000 0.835 137 S CB 2.784 66.024 63.200 0.067 0.000 1.122 137 S HN -0.098 nan 8.310 nan 0.000 0.462 138 V N 1.427 121.375 119.914 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 1.668 33.551 31.823 0.101 0.000 1.030 138 V HN 1.819 nan 8.190 nan 0.000 0.427 139 S N 6.038 121.775 115.700 0.061 0.000 2.556 139 S HA 1.014 5.484 4.470 -0.000 0.000 0.271 139 S C -1.050 173.416 174.600 -0.223 0.000 1.135 139 S CA -0.554 57.583 58.200 -0.104 0.000 0.858 139 S CB 2.108 65.373 63.200 0.108 0.000 1.114 139 S HN 2.009 nan 8.310 nan 0.000 0.468 140 F N -1.349 118.312 119.950 -0.481 0.000 2.799 140 F HA 0.838 5.365 4.527 -0.000 0.000 0.316 140 F C -1.904 173.513 175.800 -0.639 0.000 1.155 140 F CA -0.808 56.589 58.000 -1.004 0.000 0.916 140 F CB 0.514 39.223 39.000 -0.484 0.000 1.294 140 F HN 0.847 nan 8.300 nan 0.000 0.447 141 D N -0.342 119.849 120.400 -0.350 0.000 2.710 141 D HA 0.550 5.190 4.640 -0.000 0.000 0.276 141 D C -1.848 174.467 176.300 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 42.321 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 0.438 63.654 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 1.270 177.591 176.300 0.036 0.000 1.192 143 R CA -0.399 55.724 56.100 0.039 0.000 1.035 143 R CB 0.628 30.951 30.300 0.040 0.000 1.234 143 R HN 0.588 nan 8.270 nan 0.000 0.493 144 A N 0.982 123.822 122.820 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 1.845 53.906 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 -0.868 117.849 118.700 0.028 0.000 2.203 145 N HA 0.319 5.059 4.740 -0.000 0.000 0.207 145 N C 0.363 175.849 175.510 -0.040 0.000 1.130 145 N CA 0.937 53.997 53.050 0.016 0.000 0.861 145 N CB 0.535 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 0.454 4.414 3.960 -0.000 0.000 0.291 146 G HA3 0.454 4.414 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 -1.237 114.473 115.700 0.017 0.000 2.552 147 S HA 0.868 5.338 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 1.190 64.408 63.200 0.029 0.000 1.113 147 S HN 1.999 nan 8.310 nan 0.000 0.458 148 F N 1.745 121.700 119.950 0.009 0.000 2.773 148 F HA 0.849 5.376 4.527 -0.000 0.000 0.314 148 F C -2.009 173.869 175.800 0.130 0.000 1.160 148 F CA -1.127 56.870 58.000 -0.005 0.000 0.920 148 F CB 0.780 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 0.303 120.492 120.300 -0.185 0.000 2.581 149 Y HA 0.792 5.342 4.550 -0.000 0.000 0.337 149 Y C -1.818 174.102 175.900 0.034 0.000 1.108 149 Y CA -1.163 56.780 58.100 -0.262 0.000 1.033 149 Y CB 1.953 40.285 38.460 -0.212 0.000 1.318 149 Y HN 0.970 nan 8.280 nan 0.000 0.459 150 E N 2.443 122.698 120.200 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 -0.789 55.589 56.400 -0.038 0.000 0.798 150 E CB 1.830 31.578 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 -0.507 175.423 176.094 -0.273 0.000 1.046 151 V CA -0.534 61.506 62.300 -0.434 0.000 0.934 151 V CB 1.857 33.037 31.823 -1.071 0.000 1.003 151 V HN 0.720 nan 8.190 nan 0.000 0.451 152 D N 1.335 121.718 120.400 -0.029 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 0.133 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 2.294 125.438 122.820 0.539 0.000 2.459 153 A HA 0.445 4.765 4.320 -0.000 0.000 0.296 153 A C 0.988 178.642 177.584 0.117 0.000 1.039 153 A CA -0.572 51.679 52.037 0.356 0.000 0.698 153 A CB 0.638 19.884 19.000 0.410 0.000 1.261 153 A HN 0.561 nan 8.150 nan 0.000 0.405 154 I N 1.433 122.050 120.570 0.077 0.000 2.145 154 I HA -0.305 3.865 4.170 -0.000 0.000 0.244 154 I C 2.299 178.362 176.117 -0.091 0.000 1.075 154 I CA 2.329 63.623 61.300 -0.010 0.000 1.332 154 I CB 0.000 37.992 38.000 -0.015 0.000 1.033 154 I HN 0.751 nan 8.210 nan 0.000 0.410 155 S N 0.322 115.968 115.700 -0.090 0.000 2.660 155 S HA 0.203 4.673 4.470 -0.000 0.000 0.227 155 S C 0.956 175.408 174.600 -0.247 0.000 0.948 155 S CA -0.231 57.892 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 0.339 nan 8.310 nan 0.000 0.487 156 G N 1.797 110.273 108.800 -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 -0.523 43.754 45.100 -1.372 0.000 0.869 156 G HN 0.671 nan 8.290 nan 0.000 0.543 157 W N 1.560 122.406 121.300 -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 0.432 57.585 57.345 -0.321 0.000 1.218 157 W CB -0.711 28.693 29.460 -0.093 0.000 1.131 157 W HN 0.821 nan 8.180 nan 0.000 0.606 158 W N 1.348 122.472 121.300 -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 -1.391 27.776 29.460 -0.488 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 -0.027 4.713 4.740 -0.000 0.000 0.222 159 N C 1.524 176.982 175.510 -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 -0.257 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 1.324 63.410 62.100 -0.023 0.000 1.131 160 T CB -0.320 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 0.514 123.336 122.820 0.002 0.000 2.545 162 A HA 0.548 4.868 4.320 -0.000 0.000 0.253 162 A C 1.792 179.375 177.584 -0.001 0.000 1.074 162 A CA 0.576 52.614 52.037 0.002 0.000 0.760 162 A CB 0.438 19.435 19.000 -0.006 0.000 1.005 162 A HN 0.697 nan 8.150 nan 0.000 0.506 163 A N 2.894 125.714 122.820 0.001 0.000 1.902 163 A HA 0.240 4.560 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 2.044 54.080 52.037 -0.001 0.000 0.623 163 A CB -0.540 18.459 19.000 -0.001 0.000 0.818 163 A HN 1.650 nan 8.150 nan 0.000 0.443 164 T N -3.968 110.584 114.554 -0.003 0.000 2.843 164 T HA 0.539 4.889 4.350 -0.000 0.000 0.302 164 T C -0.845 173.851 174.700 -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 0.177 120.373 120.200 -0.007 0.000 2.397 165 E HA 0.467 4.817 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 0.121 56.517 56.400 -0.007 0.000 0.954 165 E CB 0.424 30.117 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 54.407 52.037 0.003 0.000 0.633 166 A CB -0.550 18.457 19.000 0.011 0.000 0.819 166 A HN 0.709 nan 8.150 nan 0.000 0.448 167 D N -1.692 118.704 120.400 -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 0.753 54.747 54.000 -0.010 0.000 0.849 167 D CB -0.244 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 -0.018 118.681 118.700 -0.002 0.000 2.500 168 N HA 0.169 4.909 4.740 -0.000 0.000 0.291 168 N C -0.370 175.146 175.510 0.010 0.000 1.092 168 N CA -0.453 52.595 53.050 -0.003 0.000 0.890 168 N CB 1.686 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 2.004 122.518 120.500 0.023 0.000 2.359 169 R HA 0.286 4.626 4.340 -0.000 0.000 0.231 169 R C 0.983 177.351 176.300 0.114 0.000 0.913 169 R CA 0.272 56.408 56.100 0.060 0.000 1.075 169 R CB 0.055 30.388 30.300 0.055 0.000 1.087 169 R HN 0.806 nan 8.270 nan 0.000 0.515 170 G N 0.843 109.678 108.800 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 -0.209 174.764 174.900 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 -0.747 119.545 120.300 -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 1.742 59.838 58.100 -0.008 0.000 1.887 171 Y CB -1.544 36.908 38.460 -0.013 0.000 1.594 171 Y HN 0.596 nan 8.280 nan 0.000 0.668 172 K N -0.460 119.945 120.400 0.009 0.000 2.276 172 K HA 0.186 4.506 4.320 -0.000 0.000 0.198 172 K C 0.743 177.328 176.600 -0.025 0.000 1.052 172 K CA 0.711 56.985 56.287 -0.022 0.000 0.984 172 K CB 0.327 32.779 32.500 -0.079 0.000 0.836 172 K HN 0.127 nan 8.250 nan 0.000 0.490 173 V N 2.075 121.924 119.914 -0.108 0.000 2.814 173 V HA -0.012 4.108 4.120 -0.000 0.000 0.307 173 V C 0.320 176.184 176.094 -0.382 0.000 1.089 173 V CA -0.209 61.945 62.300 -0.244 0.000 1.212 173 V CB 0.076 31.645 31.823 -0.423 0.000 0.912 173 V HN 0.213 nan 8.190 nan 0.000 0.497 174 R N 2.487 122.767 120.500 -0.367 0.000 2.280 174 R HA 0.334 4.674 4.340 -0.000 0.000 0.326 174 R C -0.291 175.685 176.300 -0.541 0.000 1.080 174 R CA -0.470 55.378 56.100 -0.420 0.000 1.002 174 R CB 0.074 30.139 30.300 -0.393 0.000 1.136 174 R HN 0.956 nan 8.270 nan 0.000 0.509 175 H N 1.602 120.451 119.070 -0.369 0.000 2.607 175 H HA 0.162 4.718 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 1.195 121.574 120.400 -0.035 0.000 2.237 176 K HA 0.241 4.561 4.320 -0.000 0.000 0.270 176 K C 1.009 177.613 176.600 0.007 0.000 1.015 176 K CA 0.613 56.910 56.287 0.017 0.000 0.949 176 K CB 1.432 33.954 32.500 0.038 0.000 0.976 176 K HN 1.029 nan 8.250 nan 0.000 0.472 177 G N 0.732 109.571 108.800 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 0.263 175.191 174.900 0.046 0.000 1.101 177 G CA -0.227 44.894 45.100 0.036 0.000 0.711 177 G HN 0.940 nan 8.290 nan 0.000 0.511 178 G N -1.322 107.484 108.800 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 -0.635 174.196 174.900 -0.115 0.000 1.416 178 G CA -0.279 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 2.607 179 Y HA 0.314 4.864 4.550 -0.000 0.000 0.266 179 Y C 0.385 176.021 175.900 -0.439 0.000 1.178 179 Y CA -0.357 57.492 58.100 -0.418 0.000 1.226 179 Y CB 0.547 38.747 38.460 -0.434 0.000 1.144 179 Y HN 0.414 nan 8.280 nan 0.000 0.528 180 F N 0.865 120.882 119.950 0.112 0.000 2.761 180 F HA 0.345 4.871 4.527 -0.000 0.000 0.367 180 F C -2.061 173.764 175.800 0.041 0.000 1.386 180 F CA -3.317 54.723 58.000 0.066 0.000 1.177 180 F CB -0.658 38.371 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 0.187 177.548 177.300 0.101 0.000 1.215 181 P CA 0.041 63.203 63.100 0.102 0.000 0.780 181 P CB 1.708 33.453 31.700 0.073 0.000 0.898 182 V N -0.822 119.135 119.914 0.071 0.000 3.385 182 V HA 0.556 4.676 4.120 -0.000 0.000 0.301 182 V C 0.562 176.671 176.094 0.025 0.000 1.082 182 V CA -0.755 61.572 62.300 0.045 0.000 1.085 182 V CB -0.548 31.291 31.823 0.026 0.000 1.152 182 V HN 0.795 nan 8.190 nan 0.000 0.465 183 A N 2.106 124.922 122.820 -0.007 0.000 2.466 183 A HA 0.465 4.785 4.320 -0.000 0.000 0.238 183 A C -0.620 176.898 177.584 -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 18.374 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 0.434 63.342 63.100 -0.321 0.000 0.788 184 P CB -0.011 31.304 31.700 -0.642 0.000 1.072 185 N N 0.427 119.139 118.700 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 0.967 54.115 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 0.447 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 2.933 122.689 119.800 -0.072 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 -0.509 0.000 0.883 187 Q CA 0.094 55.708 55.803 -0.315 0.000 0.952 187 Q CB 0.583 29.056 28.738 -0.441 0.000 1.078 187 Q HN 0.632 nan 8.270 nan 0.000 0.493 188 Y N -1.462 118.839 120.300 0.002 0.000 2.719 188 Y HA 0.109 4.659 4.550 -0.000 0.000 0.251 188 Y C 1.586 177.491 175.900 0.010 0.000 1.159 188 Y CA -0.303 57.801 58.100 0.006 0.000 1.166 188 Y CB 0.570 39.033 38.460 0.005 0.000 1.219 188 Y HN -0.136 nan 8.280 nan 0.000 0.551 189 V N 0.155 120.127 119.914 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 -0.182 31.658 31.823 0.028 0.000 0.641 189 V HN 0.409 nan 8.190 nan 0.000 0.445 190 D N -0.465 119.962 120.400 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 0.953 54.977 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 0.640 121.919 121.223 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 1.209 56.116 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 1.596 57.767 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 0.442 nan 8.270 nan 0.000 0.440 193 D N 0.466 120.911 120.400 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 1.198 55.234 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 -0.156 120.280 120.400 0.059 0.000 2.057 194 K HA -0.021 4.299 4.320 -0.000 0.000 0.206 194 K C 2.231 178.865 176.600 0.058 0.000 1.050 194 K CA 0.809 57.130 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 0.371 120.006 119.600 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 1.233 56.554 55.300 0.035 0.000 1.116 195 M CB -0.338 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 0.190 121.443 121.223 0.051 0.000 2.046 196 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 196 L C 2.295 179.187 176.870 0.036 0.000 1.077 196 L CA 2.026 56.897 54.840 0.051 0.000 0.747 196 L CB -1.027 41.076 42.059 0.072 0.000 0.896 196 L HN 0.228 nan 8.230 nan 0.000 0.432 197 T N 0.026 114.601 114.554 0.036 0.000 2.746 197 T HA -0.138 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 1.543 63.660 62.100 0.028 0.000 1.142 197 T CB -0.321 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 0.737 53.780 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 0.506 121.718 121.223 -0.020 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 0.889 55.690 54.840 -0.064 0.000 0.745 199 L CB -0.365 41.501 42.059 -0.321 0.000 0.894 199 L HN 0.098 nan 8.230 nan 0.000 0.432 200 I N 0.106 120.730 120.570 0.091 0.000 2.226 200 I HA -0.286 3.884 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 -0.006 118.722 118.700 0.048 0.000 2.459 201 N HA -0.082 4.658 4.740 -0.000 0.000 0.181 201 N C 1.432 176.956 175.510 0.022 0.000 1.046 201 N CA 0.772 53.833 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 -0.938 114.810 115.700 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 58.517 58.200 0.091 0.000 0.949 202 S CB -0.062 63.253 63.200 0.192 0.000 0.786 202 S HN 0.544 nan 8.310 nan 0.000 0.478 203 G N 0.866 109.674 108.800 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 1.170 121.053 119.950 -0.113 0.000 2.484 204 F HA 0.513 5.040 4.527 -0.000 0.000 0.360 204 F C 1.017 176.765 175.800 -0.088 0.000 1.101 204 F CA -0.577 57.335 58.000 -0.147 0.000 1.251 204 F CB 0.672 39.552 39.000 -0.200 0.000 1.132 204 F HN -0.097 nan 8.300 nan 0.000 0.570 205 I N 5.331 125.931 120.570 0.049 0.000 2.321 205 I HA 0.223 4.393 4.170 -0.000 0.000 0.291 205 I C -0.475 175.651 176.117 0.016 0.000 0.998 205 I CA -0.500 60.806 61.300 0.008 0.000 1.227 205 I CB 1.003 38.959 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 -0.024 54.914 54.840 0.164 0.000 0.828 206 L CB 1.902 44.049 42.059 0.148 0.000 1.227 206 L HN 0.701 nan 8.230 nan 0.000 0.415 207 E N 1.829 122.284 120.200 0.424 0.000 4.369 207 E HA 0.295 4.645 4.350 -0.000 0.000 0.215 207 E C 0.560 177.143 176.600 -0.029 0.000 1.019 207 E CA -0.703 55.785 56.400 0.146 0.000 1.158 207 E CB 1.080 30.842 29.700 0.103 0.000 1.929 207 E HN 0.345 nan 8.360 nan 0.000 0.426 208 K N 0.450 120.766 120.400 -0.141 0.000 2.101 208 K HA -0.196 4.124 4.320 -0.000 0.000 0.232 208 K C 1.369 177.817 176.600 -0.253 0.000 0.906 208 K CA 1.705 57.881 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 1.671 110.189 108.800 -0.469 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 -0.648 173.745 174.900 -0.845 0.000 1.300 209 G CA -0.252 44.568 45.100 -0.467 0.000 1.261 209 G HN 0.268 nan 8.290 nan 0.000 0.591 210 H N 0.824 119.667 119.070 -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 55.436 56.048 -0.316 0.000 1.261 210 H CB 0.553 30.258 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 0.329 4.885 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 -0.988 55.081 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 0.488 nan 8.280 nan 0.000 0.556 212 E N 1.974 122.268 120.200 0.157 0.000 2.129 212 E HA 0.439 4.789 4.350 -0.000 0.000 0.268 212 E C -1.647 174.954 176.600 0.002 0.000 0.900 212 E CA -0.644 55.808 56.400 0.086 0.000 0.755 212 E CB 1.824 31.574 29.700 0.083 0.000 1.117 212 E HN 0.306 nan 8.360 nan 0.000 0.410 213 V N 3.150 123.030 119.914 -0.057 0.000 2.925 213 V HA 0.899 5.019 4.120 -0.000 0.000 0.311 213 V C -0.713 175.292 176.094 -0.148 0.000 1.104 213 V CA -0.085 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 1.945 110.695 108.800 -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 -1.429 173.589 174.900 0.196 0.000 1.391 214 G CA -0.220 44.875 45.100 -0.008 0.000 0.990 214 G HN 1.031 nan 8.290 nan 0.000 0.501 215 S N 0.836 116.624 115.700 0.147 0.000 2.775 215 S HA 0.624 5.094 4.470 -0.000 0.000 0.277 215 S C 0.870 175.554 174.600 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 2.552 nan 8.310 nan 0.000 0.482 216 G N 4.352 113.264 108.800 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 0.921 175.928 174.900 0.178 0.000 1.195 216 G CA 0.315 45.557 45.100 0.236 0.000 0.989 216 G HN 1.619 nan 8.290 nan 0.000 0.551 217 G N 0.255 109.116 108.800 0.101 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 1.285 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 0.241 119.755 119.800 -0.477 0.000 2.299 218 Q HA 0.610 4.950 4.340 -0.000 0.000 0.246 218 Q C -0.476 175.124 176.000 -0.666 0.000 0.935 218 Q CA -0.284 54.981 55.803 -0.897 0.000 0.887 218 Q CB 1.244 29.384 28.738 -0.997 0.000 1.223 218 Q HN 0.206 nan 8.270 nan 0.000 0.439 219 A N 3.061 125.307 122.820 -0.957 0.000 2.602 219 A HA 0.694 5.014 4.320 -0.000 0.000 0.290 219 A C -1.671 175.338 177.584 -0.958 0.000 1.114 219 A CA -0.589 50.926 52.037 -0.872 0.000 0.683 219 A CB 2.151 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 0.195 120.131 120.200 -0.439 0.000 2.381 220 E HA 0.525 4.875 4.350 -0.000 0.000 0.286 220 E C -2.154 174.513 176.600 0.110 0.000 0.960 220 E CA -0.401 55.949 56.400 -0.083 0.000 0.793 220 E CB 1.489 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 4.791 125.565 120.570 0.339 0.000 2.476 221 I HA 0.262 4.432 4.170 -0.000 0.000 0.281 221 I C -0.300 175.947 176.117 0.217 0.000 1.040 221 I CA -0.997 60.479 61.300 0.292 0.000 1.094 221 I CB 1.209 39.435 38.000 0.378 0.000 1.219 221 I HN 0.397 nan 8.210 nan 0.000 0.450 222 N N 6.633 125.370 118.700 0.063 0.000 2.508 222 N HA 0.466 5.206 4.740 -0.000 0.000 0.285 222 N C -1.177 174.261 175.510 -0.119 0.000 1.144 222 N CA -0.278 52.686 53.050 -0.143 0.000 0.978 222 N CB 1.818 40.217 38.487 -0.147 0.000 1.180 222 N HN 0.510 nan 8.380 nan 0.000 0.484 223 Y N -2.684 117.461 120.300 -0.258 0.000 2.715 223 Y HA 0.402 4.952 4.550 -0.000 0.000 0.331 223 Y C 0.062 175.515 175.900 -0.746 0.000 1.197 223 Y CA -1.457 56.340 58.100 -0.506 0.000 1.079 223 Y CB 0.510 38.931 38.460 -0.064 0.000 1.298 223 Y HN 0.536 nan 8.280 nan 0.000 0.477 224 Q N 1.685 121.128 119.800 -0.596 0.000 2.330 224 Q HA 0.234 4.574 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 -0.516 55.051 55.803 -0.394 0.000 0.900 224 Q CB 0.383 28.910 28.738 -0.353 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 0.333 4.860 4.527 -0.000 0.000 0.311 225 F C 0.113 175.946 175.800 0.054 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 -1.638 117.294 118.700 0.387 0.000 3.046 226 N HA 0.225 4.965 4.740 -0.000 0.000 0.243 226 N C -1.739 174.118 175.510 0.579 0.000 1.452 226 N CA -0.258 53.004 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 0.527 116.513 115.700 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 -0.485 57.884 58.200 0.282 0.000 1.043 227 S CB 0.660 63.929 63.200 0.115 0.000 0.887 227 S HN 0.623 nan 8.310 nan 0.000 0.516 228 L N 1.438 122.801 121.223 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 41.536 42.059 0.051 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 -1.011 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 -0.360 118.812 119.070 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 57.102 56.048 0.124 0.000 1.309 230 H CB -0.553 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 18.639 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 1.701 53.523 52.037 -0.358 0.000 0.627 232 A CB -0.458 18.097 19.000 -0.742 0.000 0.815 232 A HN 0.450 nan 8.150 nan 0.000 0.443 233 D N 0.169 120.551 120.400 -0.030 0.000 2.144 233 D HA -0.117 4.523 4.640 -0.000 0.000 0.200 233 D C 1.163 177.483 176.300 0.033 0.000 0.978 233 D CA 1.277 55.322 54.000 0.075 0.000 0.833 233 D CB -0.314 40.591 40.800 0.175 0.000 0.961 233 D HN 0.338 nan 8.370 nan 0.000 0.470 234 D N 0.125 120.561 120.400 0.060 0.000 2.144 234 D HA -0.132 4.508 4.640 -0.000 0.000 0.199 234 D C 1.952 178.405 176.300 0.255 0.000 0.984 234 D CA 0.538 54.573 54.000 0.059 0.000 0.834 234 D CB -0.183 40.648 40.800 0.053 0.000 0.955 234 D HN 0.123 nan 8.370 nan 0.000 0.465 235 M N 0.664 120.395 119.600 0.219 0.000 2.132 235 M HA -0.126 4.354 4.480 -0.000 0.000 0.263 235 M C 1.710 178.079 176.300 0.116 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 -0.103 119.693 119.800 -0.006 0.000 2.124 236 Q HA -0.130 4.210 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 1.497 57.286 55.803 -0.024 0.000 0.850 236 Q CB -0.833 27.884 28.738 -0.036 0.000 0.901 236 Q HN 0.566 nan 8.270 nan 0.000 0.429 237 L N -0.248 121.062 121.223 0.144 0.000 2.056 237 L HA -0.212 4.128 4.340 -0.000 0.000 0.207 237 L C 2.427 179.483 176.870 0.310 0.000 1.078 237 L CA 1.441 56.427 54.840 0.242 0.000 0.749 237 L CB -0.426 41.793 42.059 0.267 0.000 0.901 237 L HN 0.219 nan 8.230 nan 0.000 0.433 238 Y N 1.023 121.419 120.300 0.160 0.000 2.097 238 Y HA -0.350 4.200 4.550 -0.000 0.000 0.282 238 Y C 2.604 178.462 175.900 -0.070 0.000 1.152 238 Y CA 2.079 60.132 58.100 -0.078 0.000 1.136 238 Y CB -0.081 38.368 38.460 -0.020 0.000 0.975 238 Y HN 0.048 nan 8.280 nan 0.000 0.498 239 K N -0.920 119.400 120.400 -0.133 0.000 2.063 239 K HA -0.261 4.059 4.320 -0.000 0.000 0.208 239 K C 1.976 178.454 176.600 -0.204 0.000 1.048 239 K CA 1.824 57.856 56.287 -0.425 0.000 0.928 239 K CB -0.639 31.504 32.500 -0.596 0.000 0.713 239 K HN 0.433 nan 8.250 nan 0.000 0.442 240 Y N 1.688 121.882 120.300 -0.176 0.000 2.145 240 Y HA -0.190 4.360 4.550 -0.000 0.000 0.286 240 Y C 1.851 177.690 175.900 -0.100 0.000 1.145 240 Y CA 1.339 59.362 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 2.016 178.020 176.117 -0.188 0.000 1.117 241 I CA 0.712 62.028 61.300 0.028 0.000 1.404 241 I CB -0.335 37.720 38.000 0.092 0.000 1.071 241 I HN 0.241 nan 8.210 nan 0.000 0.419 242 I N 1.075 121.425 120.570 -0.367 0.000 2.163 242 I HA -0.246 3.924 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 1.661 62.658 61.300 -0.504 0.000 1.353 242 I CB -1.164 36.293 38.000 -0.904 0.000 1.054 242 I HN 0.219 nan 8.210 nan 0.000 0.407 243 K N 0.725 120.932 120.400 -0.323 0.000 2.057 243 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 243 K C 1.761 178.174 176.600 -0.312 0.000 1.049 243 K CA 1.843 57.987 56.287 -0.237 0.000 0.931 243 K CB -0.225 32.164 32.500 -0.185 0.000 0.714 243 K HN 0.367 nan 8.250 nan 0.000 0.440 244 N N -0.568 117.741 118.700 -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 37.556 38.487 -1.917 0.000 0.976 244 N HN 0.048 nan 8.380 nan 0.000 0.444 245 T N 0.048 114.308 114.554 -0.491 0.000 2.777 245 T HA -0.035 4.315 4.350 -0.000 0.000 0.266 245 T C 2.028 176.703 174.700 -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 68.600 68.868 0.054 0.000 0.868 245 T HN 0.302 nan 8.240 nan 0.000 0.444 246 A N 1.242 124.021 122.820 -0.068 0.000 1.877 246 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 246 A C 2.173 179.772 177.584 0.025 0.000 1.186 246 A CA 1.131 53.168 52.037 -0.000 0.000 0.620 246 A CB -1.086 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 0.751 121.953 121.300 -0.163 0.000 2.338 247 W HA -0.194 4.466 4.660 -0.000 0.000 0.304 247 W C 1.958 178.419 176.519 -0.098 0.000 1.212 247 W CA 2.029 59.293 57.345 -0.135 0.000 1.264 247 W CB -0.258 29.079 29.460 -0.205 0.000 1.142 247 W HN 0.499 nan 8.180 nan 0.000 0.512 248 Q N -0.711 119.126 119.800 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 0.672 56.502 55.803 0.044 0.000 0.910 248 Q CB -0.165 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 -0.551 118.132 118.700 -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 1.536 40.034 38.487 0.019 0.000 1.196 249 N HN 0.257 nan 8.380 nan 0.000 0.511 250 G N 1.157 109.870 108.800 -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 0.225 175.032 174.900 -0.156 0.000 0.994 250 G CA 0.613 45.603 45.100 -0.184 0.000 0.698 250 G HN 0.197 nan 8.290 nan 0.000 0.521 251 K N -0.871 119.452 120.400 -0.129 0.000 2.331 251 K HA 0.844 5.164 4.320 -0.000 0.000 0.238 251 K C -0.408 176.180 176.600 -0.020 0.000 1.058 251 K CA -0.241 56.032 56.287 -0.025 0.000 0.871 251 K CB 1.523 34.066 32.500 0.072 0.000 1.292 251 K HN 0.269 nan 8.250 nan 0.000 0.470 252 T N -0.155 114.472 114.554 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 0.849 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 4.086 124.128 119.914 0.213 0.000 2.612 253 V HA 0.794 4.914 4.120 -0.000 0.000 0.301 253 V C 0.516 176.731 176.094 0.201 0.000 1.046 253 V CA -0.520 61.868 62.300 0.146 0.000 0.946 253 V CB 1.925 33.722 31.823 -0.043 0.000 1.003 253 V HN 0.988 nan 8.190 nan 0.000 0.459 254 T N 3.108 117.789 114.554 0.211 0.000 2.881 254 T HA 0.523 4.873 4.350 -0.000 0.000 0.290 254 T C -0.316 174.480 174.700 0.159 0.000 1.000 254 T CA -0.252 61.996 62.100 0.247 0.000 0.978 254 T CB 0.711 69.759 68.868 0.301 0.000 0.997 254 T HN 0.377 nan 8.240 nan 0.000 0.443 255 F N 3.819 123.875 119.950 0.176 0.000 2.664 255 F HA 0.347 4.874 4.527 -0.000 0.000 0.303 255 F C 1.342 177.234 175.800 0.153 0.000 1.092 255 F CA -0.668 57.443 58.000 0.184 0.000 1.305 255 F CB 0.250 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 -0.051 119.703 119.600 0.258 0.000 2.249 256 M HA 0.185 4.665 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 -1.259 54.137 55.300 0.159 0.000 1.115 256 M CB 0.282 32.927 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 -0.238 177.102 177.300 0.067 0.000 1.153 257 P CA 1.769 64.913 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 -1.471 118.953 120.400 0.039 0.000 2.814 258 K HA 0.205 4.525 4.320 -0.000 0.000 0.205 258 K C -2.239 174.348 176.600 -0.021 0.000 1.093 258 K CA -1.664 54.637 56.287 0.022 0.000 1.035 258 K CB 0.548 33.060 32.500 0.021 0.000 1.220 258 K HN -0.084 nan 8.250 nan 0.000 0.576 259 P HA -0.001 nan 4.420 nan 0.000 0.226 259 P C -0.308 176.931 177.300 -0.102 0.000 1.161 259 P CA 0.363 63.408 63.100 -0.091 0.000 0.804 259 P CB 0.712 32.419 31.700 0.011 0.000 0.829 260 L N -0.043 121.125 121.223 -0.091 0.000 2.333 260 L HA 0.421 4.761 4.340 -0.000 0.000 0.280 260 L C -0.257 176.685 176.870 0.120 0.000 1.004 260 L CA -1.307 53.517 54.840 -0.025 0.000 0.820 260 L CB 1.625 43.646 42.059 -0.064 0.000 1.247 260 L HN -0.188 nan 8.230 nan 0.000 0.416 261 F N 2.984 122.953 119.950 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 -0.105 57.946 58.000 0.086 0.000 1.160 261 F CB 0.769 39.814 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 0.229 0.000 0.993 262 G CA -0.015 45.014 45.100 -0.119 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 -0.223 175.976 176.300 -0.169 0.000 1.209 263 D CA -0.615 53.512 54.000 0.213 0.000 0.848 263 D CB 0.961 42.048 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 0.138 4.878 4.740 -0.000 0.000 0.252 264 N C 0.266 175.732 175.510 -0.073 0.000 1.241 264 N CA 0.300 53.169 53.050 -0.302 0.000 0.861 264 N CB 0.510 38.960 38.487 -0.062 0.000 1.075 264 N HN 0.384 nan 8.380 nan 0.000 0.461 265 G N 1.214 109.913 108.800 -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 -0.942 173.989 174.900 0.052 0.000 1.212 265 G CA -0.423 44.674 45.100 -0.005 0.000 0.939 265 G HN 0.520 nan 8.290 nan 0.000 0.513 266 S N -0.815 114.938 115.700 0.088 0.000 2.456 266 S HA 0.679 5.149 4.470 -0.000 0.000 0.316 266 S C 0.425 175.054 174.600 0.048 0.000 1.089 266 S CA -0.333 57.898 58.200 0.051 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 4.663 3.960 -0.000 0.000 0.301 267 G HA3 0.704 4.663 3.960 -0.000 0.000 0.301 267 G C -1.097 173.786 174.900 -0.028 0.000 1.279 267 G CA -0.768 44.327 45.100 -0.009 0.000 1.019 267 G HN 0.608 nan 8.290 nan 0.000 0.497 268 M N 1.543 121.164 119.600 0.036 0.000 1.980 268 M HA 0.327 4.807 4.480 -0.000 0.000 0.282 268 M C -1.055 175.347 176.300 0.169 0.000 0.878 268 M CA -0.497 54.863 55.300 0.099 0.000 0.900 268 M CB 0.319 33.038 32.600 0.199 0.000 1.577 268 M HN 0.688 nan 8.290 nan 0.000 0.396 269 H N 2.715 121.846 119.070 0.102 0.000 2.899 269 H HA 0.196 4.752 4.556 -0.000 0.000 0.303 269 H C -0.582 174.819 175.328 0.121 0.000 1.042 269 H CA -0.520 55.568 56.048 0.066 0.000 1.479 269 H CB 0.488 30.294 29.762 0.073 0.000 1.493 269 H HN 0.617 nan 8.280 nan 0.000 0.534 270 C N 5.353 124.781 119.300 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 27.214 27.740 0.295 0.000 2.214 270 C HN 0.823 nan 8.230 nan 0.000 0.477 271 H N 2.658 121.719 119.070 -0.015 0.000 2.580 271 H HA 0.350 4.906 4.556 -0.000 0.000 0.322 271 H C -0.312 174.836 175.328 -0.299 0.000 1.082 271 H CA 0.235 56.222 56.048 -0.102 0.000 1.383 271 H CB 1.154 30.876 29.762 -0.065 0.000 1.450 271 H HN 0.677 nan 8.280 nan 0.000 0.505 272 Q N 1.347 120.962 119.800 -0.308 0.000 2.423 272 Q HA 0.508 4.848 4.340 -0.000 0.000 0.278 272 Q C -0.995 174.757 176.000 -0.413 0.000 1.097 272 Q CA -1.009 54.436 55.803 -0.597 0.000 0.809 272 Q CB 3.029 31.283 28.738 -0.805 0.000 1.391 272 Q HN 0.730 nan 8.270 nan 0.000 0.428 273 S N 0.780 116.279 115.700 -0.334 0.000 2.556 273 S HA 0.546 5.016 4.470 -0.000 0.000 0.280 273 S C -1.699 172.942 174.600 0.068 0.000 1.141 273 S CA -0.830 57.293 58.200 -0.127 0.000 0.883 273 S CB 0.678 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 0.733 5.073 4.340 -0.000 0.000 0.279 274 L C -1.024 176.018 176.870 0.288 0.000 1.036 274 L CA -0.534 54.410 54.840 0.174 0.000 0.807 274 L CB 1.124 43.241 42.059 0.095 0.000 1.226 274 L HN 0.731 nan 8.230 nan 0.000 0.433 275 W N 1.892 123.171 121.300 -0.035 0.000 2.962 275 W HA 0.652 5.312 4.660 -0.000 0.000 0.341 275 W C -0.496 176.021 176.519 -0.004 0.000 1.155 275 W CA -0.784 56.568 57.345 0.012 0.000 1.165 275 W CB 1.707 31.224 29.460 0.095 0.000 1.435 275 W HN 0.204 nan 8.180 nan 0.000 0.546 276 K N 1.680 122.208 120.400 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 1.240 33.775 32.500 0.058 0.000 1.243 276 K HN 0.580 nan 8.250 nan 0.000 0.435 277 D N 3.026 123.498 120.400 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 39.736 40.800 0.068 0.000 1.068 277 D HN 1.114 nan 8.370 nan 0.000 0.429 278 G N -1.441 107.507 108.800 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 46.044 45.100 0.345 0.000 0.670 278 G HN 1.259 nan 8.290 nan 0.000 0.528 279 A N 0.276 123.251 122.820 0.259 0.000 2.374 279 A HA 0.921 5.241 4.320 -0.000 0.000 0.317 279 A C -2.384 174.908 177.584 -0.487 0.000 1.094 279 A CA -1.481 50.514 52.037 -0.069 0.000 0.765 279 A CB 2.232 21.193 19.000 -0.065 0.000 1.268 279 A HN 0.151 nan 8.150 nan 0.000 0.438 280 P HA 0.235 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 -0.002 62.280 63.100 -1.363 0.000 0.780 280 P CB 1.075 32.056 31.700 -1.198 0.000 0.901 281 L N 1.821 122.784 121.223 -0.434 0.000 2.858 281 L HA 0.229 4.569 4.340 -0.000 0.000 0.251 281 L C 2.009 178.795 176.870 -0.140 0.000 1.149 281 L CA 0.698 55.420 54.840 -0.197 0.000 0.955 281 L CB -0.459 41.534 42.059 -0.109 0.000 1.289 281 L HN 0.257 nan 8.230 nan 0.000 0.542 282 M N -1.716 117.787 119.600 -0.161 0.000 2.510 282 M HA 0.101 4.581 4.480 -0.000 0.000 0.256 282 M C 0.330 176.608 176.300 -0.036 0.000 1.132 282 M CA 0.397 55.638 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 1.516 121.719 120.300 -0.163 0.000 2.307 283 Y HA 0.337 4.887 4.550 -0.000 0.000 0.324 283 Y C -0.631 175.207 175.900 -0.103 0.000 1.238 283 Y CA -0.359 57.664 58.100 -0.128 0.000 1.280 283 Y CB 0.772 39.150 38.460 -0.137 0.000 1.248 283 Y HN 0.042 nan 8.280 nan 0.000 0.508 284 D N 3.492 123.337 120.400 -0.925 0.000 2.301 284 D HA 0.078 4.718 4.640 -0.000 0.000 0.203 284 D C -0.110 175.711 176.300 -0.798 0.000 1.300 284 D CA -0.287 53.325 54.000 -0.648 0.000 0.899 284 D CB 0.671 41.288 40.800 -0.305 0.000 1.597 284 D HN 0.782 nan 8.370 nan 0.000 0.538 285 E N 0.517 120.297 120.200 -0.701 0.000 2.130 285 E HA -0.159 4.191 4.350 -0.000 0.000 0.196 285 E C 1.212 177.681 176.600 -0.219 0.000 0.998 285 E CA 1.665 57.840 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 -0.088 4.262 4.350 -0.000 0.000 0.250 286 T C -0.185 174.462 174.700 -0.088 0.000 1.060 286 T CA -0.244 61.794 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 0.104 nan 8.240 nan 0.000 0.610 287 Y N 1.332 121.606 120.300 -0.043 0.000 2.320 287 Y HA 0.485 5.035 4.550 -0.000 0.000 0.334 287 Y C 0.836 176.731 175.900 -0.009 0.000 1.055 287 Y CA -0.758 57.327 58.100 -0.024 0.000 1.143 287 Y CB 0.665 39.121 38.460 -0.007 0.000 1.193 287 Y HN 0.434 nan 8.280 nan 0.000 0.477 288 A N 3.818 126.167 122.820 -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 53.098 52.037 -0.610 0.000 0.866 288 A CB -2.410 16.135 19.000 -0.759 0.000 1.057 288 A HN 2.548 nan 8.150 nan 0.000 0.673 289 G N -2.553 106.109 108.800 -0.230 0.000 2.176 289 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.252 289 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.252 289 G C -0.034 174.697 174.900 -0.282 0.000 1.024 289 G CA 0.530 45.457 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 1.351 178.139 176.870 -0.136 0.000 1.070 290 L CA -0.286 54.489 54.840 -0.109 0.000 0.805 290 L CB 1.525 43.580 42.059 -0.008 0.000 1.174 290 L HN 0.404 nan 8.230 nan 0.000 0.434 291 S N 0.246 115.865 115.700 -0.135 0.000 2.634 291 S HA 0.130 4.600 4.470 -0.000 0.000 0.261 291 S C 0.443 174.959 174.600 -0.140 0.000 1.271 291 S CA -0.578 57.543 58.200 -0.131 0.000 0.985 291 S CB 1.075 64.212 63.200 -0.105 0.000 0.968 291 S HN 0.623 nan 8.310 nan 0.000 0.568 292 D N 0.706 121.019 120.400 -0.144 0.000 2.178 292 D HA 0.015 4.655 4.640 -0.000 0.000 0.202 292 D C 1.911 178.049 176.300 -0.270 0.000 0.974 292 D CA 1.532 55.377 54.000 -0.258 0.000 0.841 292 D CB -0.647 40.067 40.800 -0.144 0.000 0.953 292 D HN 0.647 nan 8.370 nan 0.000 0.478 293 T N 0.133 114.648 114.554 -0.065 0.000 2.708 293 T HA -0.150 4.200 4.350 -0.000 0.000 0.266 293 T C 2.049 176.770 174.700 0.035 0.000 1.037 293 T CA 1.479 63.604 62.100 0.042 0.000 1.146 293 T CB -0.408 68.482 68.868 0.036 0.000 0.865 293 T HN 0.196 nan 8.240 nan 0.000 0.435 294 A N 1.539 124.331 122.820 -0.046 0.000 1.902 294 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 294 A C 2.319 179.860 177.584 -0.071 0.000 1.181 294 A CA 1.631 53.627 52.037 -0.068 0.000 0.623 294 A CB -0.579 18.360 19.000 -0.102 0.000 0.818 294 A HN 0.373 nan 8.150 nan 0.000 0.443 295 R N -1.428 118.980 120.500 -0.153 0.000 2.096 295 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 295 R C 2.011 178.211 176.300 -0.167 0.000 1.127 295 R CA 1.547 57.510 56.100 -0.228 0.000 0.968 295 R CB -0.352 29.795 30.300 -0.255 0.000 0.861 295 R HN 0.648 nan 8.270 nan 0.000 0.440 296 H N -1.201 117.852 119.070 -0.028 0.000 2.423 296 H HA -0.143 4.413 4.556 -0.000 0.000 0.297 296 H C 1.590 176.921 175.328 0.005 0.000 1.075 296 H CA 1.295 57.329 56.048 -0.023 0.000 1.342 296 H CB -0.538 29.221 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 1.261 59.352 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 1.349 62.611 61.300 -0.064 0.000 1.392 298 I CB -0.940 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 0.826 109.590 108.800 -0.060 0.000 2.402 300 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.216 300 G HA3 -0.094 3.866 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 1.989 301 L HA -0.055 4.285 4.340 -0.000 0.000 0.211 301 L C 2.936 179.714 176.870 -0.153 0.000 1.071 301 L CA 0.837 55.538 54.840 -0.231 0.000 0.749 301 L CB -0.451 41.391 42.059 -0.362 0.000 0.890 301 L HN 0.184 nan 8.230 nan 0.000 0.431 302 L N -1.239 119.936 121.223 -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 55.935 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 -0.571 118.392 119.070 -0.179 0.000 2.357 303 H HA -0.124 4.432 4.556 -0.000 0.000 0.301 303 H C 2.102 177.222 175.328 -0.347 0.000 1.082 303 H CA 1.633 57.508 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 0.250 nan 8.280 nan 0.000 0.511 304 H N -0.403 118.438 119.070 -0.381 0.000 2.548 304 H HA 0.285 4.841 4.556 -0.000 0.000 0.265 304 H C 2.145 177.361 175.328 -0.186 0.000 0.969 304 H CA 0.627 56.388 56.048 -0.479 0.000 1.155 304 H CB -0.157 29.133 29.762 -0.786 0.000 1.394 304 H HN 0.524 nan 8.280 nan 0.000 0.570 305 A N 2.200 125.029 122.820 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 1.602 53.730 52.037 0.152 0.000 0.647 305 A CB -1.369 17.744 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 1.798 179.185 177.300 0.145 0.000 1.148 306 P CA 2.069 65.236 63.100 0.111 0.000 0.828 306 P CB -0.068 31.663 31.700 0.051 0.000 0.783 307 S N -2.087 113.714 115.700 0.167 0.000 2.499 307 S HA 0.067 4.537 4.470 -0.000 0.000 0.225 307 S C 1.880 176.649 174.600 0.283 0.000 1.050 307 S CA -0.129 58.202 58.200 0.220 0.000 0.928 307 S CB -1.353 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 0.622 122.037 121.223 0.321 0.000 2.079 308 L HA -0.047 4.293 4.340 -0.000 0.000 0.210 308 L C 2.030 179.129 176.870 0.383 0.000 1.081 308 L CA 1.252 56.318 54.840 0.375 0.000 0.752 308 L CB -0.434 41.819 42.059 0.323 0.000 0.896 308 L HN 0.322 nan 8.230 nan 0.000 0.433 309 L N -0.144 121.283 121.223 0.340 0.000 2.353 309 L HA -0.137 4.203 4.340 -0.000 0.000 0.220 309 L C 2.611 179.662 176.870 0.302 0.000 1.133 309 L CA 1.524 56.560 54.840 0.326 0.000 0.798 309 L CB -1.019 41.231 42.059 0.320 0.000 0.922 309 L HN 0.223 nan 8.230 nan 0.000 0.445 310 A N -1.940 121.020 122.820 0.234 0.000 2.067 310 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 310 A C 1.922 179.566 177.584 0.100 0.000 1.158 310 A CA 1.358 53.477 52.037 0.138 0.000 0.661 310 A CB -0.539 18.455 19.000 -0.011 0.000 0.801 310 A HN 0.413 nan 8.150 nan 0.000 0.452 311 F N -2.883 117.236 119.950 0.283 0.000 2.712 311 F HA 0.112 4.639 4.527 -0.000 0.000 0.297 311 F C 2.439 178.376 175.800 0.228 0.000 1.114 311 F CA 0.831 58.936 58.000 0.176 0.000 1.305 311 F CB 0.291 39.248 39.000 -0.070 0.000 1.086 311 F HN 0.067 nan 8.300 nan 0.000 0.599 312 T N -0.622 114.180 114.554 0.412 0.000 3.035 312 T HA 0.104 4.454 4.350 -0.000 0.000 0.259 312 T C 0.646 175.481 174.700 0.225 0.000 1.078 312 T CA 0.891 63.196 62.100 0.341 0.000 1.132 312 T CB -0.061 69.057 68.868 0.416 0.000 0.900 312 T HN 0.047 nan 8.240 nan 0.000 0.480 313 N N 1.340 120.161 118.700 0.201 0.000 2.711 313 N HA 0.171 4.911 4.740 -0.000 0.000 0.263 313 N C -2.633 172.974 175.510 0.163 0.000 1.667 313 N CA -0.710 52.382 53.050 0.070 0.000 0.785 313 N CB 1.981 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 0.221 177.612 177.300 0.152 0.000 1.241 314 P CA 0.586 63.842 63.100 0.261 0.000 0.781 314 P CB 0.038 31.988 31.700 0.417 0.000 1.088 315 T N -4.870 109.773 114.554 0.149 0.000 2.930 315 T HA 0.352 4.701 4.350 -0.000 0.000 0.290 315 T C 1.155 175.973 174.700 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 1.258 54.324 53.050 0.026 0.000 0.888 317 N CB 0.092 38.564 38.487 -0.025 0.000 0.965 317 N HN 0.431 nan 8.380 nan 0.000 0.438 318 S N -0.088 115.597 115.700 -0.026 0.000 2.400 318 S HA -0.134 4.336 4.470 -0.000 0.000 0.232 318 S C 0.966 175.333 174.600 -0.388 0.000 1.025 318 S CA 1.039 59.099 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 1.025 121.352 120.300 0.045 0.000 2.502 319 Y HA 0.195 4.745 4.550 -0.000 0.000 0.295 319 Y C 1.868 177.797 175.900 0.048 0.000 1.193 319 Y CA 0.110 58.238 58.100 0.047 0.000 1.295 319 Y CB 0.120 38.605 38.460 0.042 0.000 1.059 319 Y HN 0.039 nan 8.280 nan 0.000 0.514 320 K N -0.092 120.370 120.400 0.103 0.000 2.334 320 K HA 0.095 4.415 4.320 -0.000 0.000 0.195 320 K C 1.887 178.531 176.600 0.073 0.000 1.045 320 K CA 0.308 56.654 56.287 0.098 0.000 1.004 320 K CB 0.261 32.806 32.500 0.075 0.000 0.837 320 K HN 0.330 nan 8.250 nan 0.000 0.510 321 R N 0.364 120.878 120.500 0.023 0.000 2.087 321 R HA 0.080 4.420 4.340 -0.000 0.000 0.216 321 R C 0.193 176.504 176.300 0.018 0.000 1.114 321 R CA 0.243 56.344 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 2.423 123.640 121.223 -0.009 0.000 2.384 322 L HA 0.274 4.614 4.340 -0.000 0.000 0.258 322 L C -0.834 176.099 176.870 0.104 0.000 1.266 322 L CA 0.372 55.227 54.840 0.024 0.000 1.162 322 L CB 0.475 42.505 42.059 -0.047 0.000 1.375 322 L HN -0.007 nan 8.230 nan 0.000 0.420 323 V N 3.250 123.225 119.914 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 64.567 63.100 0.049 0.000 0.767 324 P CB 0.334 32.063 31.700 0.049 0.000 0.770 325 G N 2.298 111.094 108.800 -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 -0.552 174.278 174.900 -0.116 0.000 0.867 325 G CA -0.530 44.541 45.100 -0.048 0.000 1.246 325 G HN 0.274 nan 8.290 nan 0.000 0.489 326 Y N 3.133 123.379 120.300 -0.090 0.000 2.627 326 Y HA 0.315 4.865 4.550 -0.000 0.000 0.360 326 Y C 0.904 176.750 175.900 -0.091 0.000 1.194 326 Y CA 1.044 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 0.477 nan 8.280 nan 0.000 0.476 327 E N -1.296 118.886 120.200 -0.030 0.000 2.257 327 E HA -0.197 4.153 4.350 -0.000 0.000 0.217 327 E C 0.040 176.654 176.600 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 28.558 29.700 -0.043 0.000 1.185 327 E HN 0.505 nan 8.360 nan 0.000 0.377 328 A N 1.320 124.164 122.820 0.039 0.000 2.450 328 A HA 0.357 4.677 4.320 -0.000 0.000 0.255 328 A C -1.961 175.645 177.584 0.037 0.000 1.096 328 A CA -1.039 51.030 52.037 0.053 0.000 0.778 328 A CB 0.180 19.219 19.000 0.065 0.000 1.031 328 A HN -0.029 nan 8.150 nan 0.000 0.494 329 P HA 0.053 nan 4.420 nan 0.000 0.238 329 P C 0.400 177.723 177.300 0.038 0.000 1.729 329 P CA 0.421 63.532 63.100 0.019 0.000 1.055 329 P CB -0.475 31.211 31.700 -0.023 0.000 1.980 330 I N -3.567 117.038 120.570 0.058 0.000 4.139 330 I HA 0.251 4.421 4.170 -0.000 0.000 0.335 330 I C 0.064 176.236 176.117 0.092 0.000 1.327 330 I CA -0.142 61.207 61.300 0.081 0.000 1.112 330 I CB 0.038 38.087 38.000 0.082 0.000 1.058 330 I HN -0.124 nan 8.210 nan 0.000 0.396 331 N N 3.474 122.225 118.700 0.084 0.000 2.406 331 N HA 0.303 5.043 4.740 -0.000 0.000 0.251 331 N C -0.166 175.412 175.510 0.112 0.000 1.069 331 N CA -0.084 53.018 53.050 0.088 0.000 0.947 331 N CB 2.003 40.533 38.487 0.072 0.000 1.111 331 N HN 0.321 nan 8.380 nan 0.000 0.497 332 L N 3.049 124.340 121.223 0.114 0.000 2.544 332 L HA 0.061 4.401 4.340 -0.000 0.000 0.240 332 L C 0.248 177.195 176.870 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 41.275 42.059 0.109 0.000 1.463 332 L HN 0.267 nan 8.230 nan 0.000 0.437 333 V N -2.107 117.896 119.914 0.149 0.000 3.188 333 V HA 0.547 4.667 4.120 -0.000 0.000 0.305 333 V C -0.795 175.446 176.094 0.245 0.000 1.232 333 V CA -1.141 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 0.421 120.758 120.300 0.061 0.000 2.496 334 Y HA 0.937 5.487 4.550 -0.000 0.000 0.331 334 Y C 0.146 176.108 175.900 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 0.099 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 -0.639 174.019 174.600 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 -0.271 119.573 119.800 0.075 0.000 2.322 336 Q HA 0.319 4.659 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 0.313 29.040 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 0.327 176.646 176.300 0.033 0.000 1.205 337 R CA 0.401 56.521 56.100 0.033 0.000 1.020 337 R CB -0.816 29.505 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 0.193 53.263 53.050 0.033 0.000 0.889 338 N CB 0.547 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 1.028 177.327 176.300 -0.002 0.000 0.920 339 R CA 0.332 56.431 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 -0.677 115.030 115.700 0.012 0.000 2.605 340 S HA 0.269 4.739 4.470 -0.000 0.000 0.217 340 S C 0.633 175.254 174.600 0.035 0.000 0.958 340 S CA -0.476 57.733 58.200 0.016 0.000 0.919 340 S CB 0.611 63.814 63.200 0.005 0.000 0.780 340 S HN 0.171 nan 8.310 nan 0.000 0.507 341 A N 0.265 123.109 122.820 0.040 0.000 2.309 341 A HA 0.527 4.847 4.320 -0.000 0.000 0.298 341 A C 1.307 178.943 177.584 0.087 0.000 1.165 341 A CA -0.661 51.420 52.037 0.073 0.000 0.821 341 A CB 0.047 19.096 19.000 0.081 0.000 1.102 341 A HN 0.433 nan 8.150 nan 0.000 0.500 342 C N 1.425 120.810 119.300 0.142 0.000 2.401 342 C HA -0.003 4.457 4.460 -0.000 0.000 0.276 342 C C 1.108 176.276 174.990 0.297 0.000 1.233 342 C CA 0.808 59.956 59.018 0.217 0.000 1.753 342 C CB -0.901 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 0.820 120.893 119.914 0.265 0.000 2.495 343 V HA 0.471 4.591 4.120 -0.000 0.000 0.298 343 V C -0.149 176.047 176.094 0.170 0.000 1.031 343 V CA -0.445 61.999 62.300 0.239 0.000 0.871 343 V CB 1.555 33.510 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 -1.722 174.606 176.300 0.046 0.000 0.969 344 R CA -0.814 55.322 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 6.128 126.740 120.570 0.071 0.000 2.306 345 I HA 0.307 4.477 4.170 -0.000 0.000 0.288 345 I C -2.119 174.012 176.117 0.024 0.000 1.036 345 I CA -2.485 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 -0.169 177.148 177.300 0.027 0.000 1.193 346 P CA 0.019 63.153 63.100 0.057 0.000 0.765 346 P CB 0.400 32.169 31.700 0.115 0.000 0.823 347 I N 3.180 123.762 120.570 0.020 0.000 2.389 347 I HA 0.015 4.185 4.170 -0.000 0.000 0.295 347 I C 1.241 177.363 176.117 0.008 0.000 1.117 347 I CA 0.555 61.857 61.300 0.004 0.000 1.317 347 I CB 0.079 38.080 38.000 0.002 0.000 1.431 347 I HN 0.446 nan 8.210 nan 0.000 0.521 348 T N 1.074 115.631 114.554 0.005 0.000 3.040 348 T HA 0.480 4.830 4.350 -0.000 0.000 0.266 348 T C 0.908 175.598 174.700 -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 2.349 111.148 108.800 -0.001 0.000 2.499 349 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.232 349 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.232 349 G C -0.041 174.866 174.900 0.012 0.000 1.251 349 G CA -0.261 44.839 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 2.259 65.451 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 0.494 120.771 120.400 -0.206 0.000 2.365 352 K HA 0.171 4.491 4.320 -0.000 0.000 0.199 352 K C 1.775 178.428 176.600 0.088 0.000 1.045 352 K CA 1.192 57.478 56.287 -0.001 0.000 0.962 352 K CB -0.145 32.450 32.500 0.158 0.000 0.759 352 K HN 0.035 nan 8.250 nan 0.000 0.469 353 A N 1.111 123.913 122.820 -0.031 0.000 2.252 353 A HA 0.036 4.356 4.320 -0.000 0.000 0.213 353 A C 0.624 178.197 177.584 -0.018 0.000 1.188 353 A CA -0.066 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 2.098 122.485 120.400 -0.023 0.000 2.416 354 K HA 0.273 4.593 4.320 -0.000 0.000 0.283 354 K C 0.256 176.857 176.600 0.003 0.000 1.037 354 K CA 0.214 56.515 56.287 0.022 0.000 0.995 354 K CB 0.018 32.588 32.500 0.116 0.000 0.938 354 K HN 0.646 nan 8.250 nan 0.000 0.475 355 R N 2.611 123.109 120.500 -0.003 0.000 2.728 355 R HA 0.481 4.821 4.340 -0.000 0.000 0.274 355 R C -1.497 174.776 176.300 -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 -1.614 119.540 121.223 -0.115 0.000 2.334 356 L HA 0.661 5.001 4.340 -0.000 0.000 0.273 356 L C -0.463 176.323 176.870 -0.140 0.000 1.013 356 L CA -0.525 54.255 54.840 -0.100 0.000 0.816 356 L CB 1.827 43.809 42.059 -0.129 0.000 1.278 356 L HN 0.817 nan 8.230 nan 0.000 0.431 357 E N 2.675 122.787 120.200 -0.146 0.000 2.145 357 E HA 0.284 4.634 4.350 -0.000 0.000 0.262 357 E C -1.755 174.829 176.600 -0.026 0.000 0.883 357 E CA -0.567 55.654 56.400 -0.297 0.000 0.748 357 E CB 1.016 30.362 29.700 -0.590 0.000 1.140 357 E HN 0.747 nan 8.360 nan 0.000 0.417 358 F N 5.323 125.203 119.950 -0.118 0.000 2.404 358 F HA 0.268 4.795 4.527 -0.000 0.000 0.359 358 F C 1.047 176.854 175.800 0.012 0.000 1.134 358 F CA -0.487 57.514 58.000 0.002 0.000 1.160 358 F CB 0.474 39.531 39.000 0.095 0.000 1.186 358 F HN 0.562 nan 8.300 nan 0.000 0.526 359 R N 1.845 122.266 120.500 -0.131 0.000 2.210 359 R HA -0.038 4.302 4.340 -0.000 0.000 0.203 359 R C 2.039 178.231 176.300 -0.179 0.000 1.010 359 R CA 0.778 56.756 56.100 -0.204 0.000 1.008 359 R CB -0.004 30.121 30.300 -0.291 0.000 0.923 359 R HN 0.527 nan 8.270 nan 0.000 0.469 360 S N 1.097 116.494 115.700 -0.505 0.000 2.382 360 S HA -0.007 4.463 4.470 -0.000 0.000 0.228 360 S C -1.735 172.695 174.600 -0.284 0.000 1.027 360 S CA 0.621 58.572 58.200 -0.415 0.000 0.991 360 S CB -0.744 62.135 63.200 -0.535 0.000 0.823 360 S HN 0.190 nan 8.310 nan 0.000 0.469 361 P HA 0.160 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 0.153 63.224 63.100 -0.048 0.000 0.788 361 P CB 0.348 32.099 31.700 0.085 0.000 0.926 362 D N -2.448 118.000 120.400 0.079 0.000 2.592 362 D HA 0.333 4.973 4.640 -0.000 0.000 0.263 362 D C -0.673 175.716 176.300 0.149 0.000 1.132 362 D CA -0.764 53.296 54.000 0.100 0.000 0.996 362 D CB 0.255 41.090 40.800 0.058 0.000 1.442 362 D HN 0.120 nan 8.370 nan 0.000 0.486 363 S N -1.242 114.570 115.700 0.187 0.000 2.552 363 S HA 0.181 4.651 4.470 -0.000 0.000 0.246 363 S C 0.806 175.494 174.600 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 -0.050 115.733 115.700 0.138 0.000 2.631 364 S HA 0.442 4.912 4.470 -0.000 0.000 0.217 364 S C 0.929 175.601 174.600 0.119 0.000 0.958 364 S CA 0.067 58.339 58.200 0.120 0.000 0.920 364 S CB 0.166 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 1.157 110.039 108.800 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 -1.246 173.742 174.900 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 1.447 120.268 118.700 0.202 0.000 2.476 366 N HA 0.336 5.076 4.740 -0.000 0.000 0.257 366 N C -1.597 173.865 175.510 -0.080 0.000 0.970 366 N CA -1.947 51.165 53.050 0.102 0.000 0.938 366 N CB 2.625 41.239 38.487 0.212 0.000 1.144 366 N HN 0.005 nan 8.380 nan 0.000 0.500 367 P HA -0.115 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 1.166 63.783 63.100 -0.805 0.000 0.803 367 P CB 0.203 31.330 31.700 -0.956 0.000 0.782 368 Y N 0.210 120.275 120.300 -0.392 0.000 2.163 368 Y HA -0.106 4.444 4.550 -0.000 0.000 0.288 368 Y C 2.766 178.513 175.900 -0.255 0.000 1.136 368 Y CA 0.866 58.791 58.100 -0.291 0.000 1.147 368 Y CB -1.200 37.145 38.460 -0.192 0.000 0.987 368 Y HN -0.208 nan 8.280 nan 0.000 0.509 369 L N -0.899 120.281 121.223 -0.072 0.000 2.109 369 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 369 L C 2.693 179.532 176.870 -0.051 0.000 1.086 369 L CA 0.847 55.590 54.840 -0.161 0.000 0.760 369 L CB -0.874 41.040 42.059 -0.241 0.000 0.910 369 L HN 0.222 nan 8.230 nan 0.000 0.437 370 A N 0.374 123.204 122.820 0.017 0.000 1.858 370 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 370 A C 2.199 179.975 177.584 0.321 0.000 1.190 370 A CA 1.373 53.527 52.037 0.195 0.000 0.617 370 A CB -0.899 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 0.366 120.283 119.950 -0.054 0.000 2.134 371 F HA -0.190 4.337 4.527 -0.000 0.000 0.299 371 F C 2.926 178.610 175.800 -0.194 0.000 1.097 371 F CA 0.874 58.682 58.000 -0.320 0.000 1.264 371 F CB -0.268 38.278 39.000 -0.756 0.000 1.001 371 F HN 0.191 nan 8.300 nan 0.000 0.479 372 S N 0.414 116.172 115.700 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 1.081 59.356 58.200 0.126 0.000 1.005 372 S CB -0.553 62.665 63.200 0.030 0.000 0.867 372 S HN 0.388 nan 8.310 nan 0.000 0.449 373 A N 1.294 124.205 122.820 0.152 0.000 1.933 373 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 373 A C 2.141 179.811 177.584 0.143 0.000 1.175 373 A CA 1.433 53.446 52.037 -0.039 0.000 0.628 373 A CB -0.591 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 2.242 178.692 176.300 0.252 0.000 1.065 374 M CA 1.263 56.747 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 0.172 121.609 121.223 0.357 0.000 2.017 375 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 375 L C 2.462 179.395 176.870 0.104 0.000 1.073 375 L CA 1.412 56.436 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 57.157 55.300 0.104 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 0.208 123.097 122.820 0.115 0.000 1.898 377 A HA 0.035 4.355 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 1.892 53.912 52.037 -0.029 0.000 0.620 377 A CB -1.382 17.592 19.000 -0.043 0.000 0.819 377 A HN 0.502 nan 8.150 nan 0.000 0.442 378 G N -0.284 108.229 108.800 -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 1.400 56.233 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 0.015 120.447 120.400 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 55.244 54.000 0.098 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 0.090 108.890 108.800 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 0.405 45.487 45.100 -0.029 0.000 0.784 381 G HN 0.323 nan 8.290 nan 0.000 0.538 382 I N 0.102 120.673 120.570 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 0.966 62.279 61.300 0.023 0.000 1.380 382 I CB -0.130 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 1.145 57.413 56.287 -0.031 0.000 0.931 383 K CB -0.153 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 1.104 119.750 118.700 -0.090 0.000 2.268 384 N HA 0.020 4.760 4.740 -0.000 0.000 0.204 384 N C -0.692 174.691 175.510 -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 0.841 121.023 120.400 -0.363 0.000 3.078 385 K HA -0.178 4.142 4.320 -0.000 0.000 0.261 385 K C -0.311 176.027 176.600 -0.438 0.000 0.947 385 K CA 0.425 56.247 56.287 -0.775 0.000 0.702 385 K CB -1.549 30.601 32.500 -0.582 0.000 1.318 385 K HN 0.372 nan 8.250 nan 0.000 0.473 386 I N 1.948 122.379 120.570 -0.232 0.000 2.662 386 I HA -0.059 4.111 4.170 -0.000 0.000 0.285 386 I C 0.984 177.125 176.117 0.040 0.000 1.161 386 I CA 0.427 61.657 61.300 -0.117 0.000 1.415 386 I CB 0.290 38.195 38.000 -0.158 0.000 1.385 386 I HN 0.075 nan 8.210 nan 0.000 0.552 387 E N 8.792 129.003 120.200 0.020 0.000 2.167 387 E HA 0.314 4.664 4.350 -0.000 0.000 0.284 387 E C -2.062 174.542 176.600 0.006 0.000 1.016 387 E CA -1.733 54.701 56.400 0.056 0.000 0.817 387 E CB 0.964 30.694 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 -0.211 177.140 177.300 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 -0.132 0.000 0.927 389 Q N 1.574 121.429 119.800 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 3.049 125.882 122.820 0.022 0.000 2.584 390 A HA 0.167 4.487 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 51.182 52.037 -0.075 0.000 0.756 390 A CB -0.732 18.209 19.000 -0.099 0.000 0.963 390 A HN 0.715 nan 8.150 nan 0.000 0.511 391 P HA 0.252 nan 4.420 nan 0.000 0.270 391 P C -0.780 176.288 177.300 -0.387 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 -0.234 0.000 2.443 392 V HA 0.171 4.291 4.120 -0.000 0.000 0.293 392 V C 0.488 176.549 176.094 -0.054 0.000 1.021 392 V CA -0.116 62.116 62.300 -0.113 0.000 0.848 392 V CB 1.495 33.287 31.823 -0.051 0.000 0.998 392 V HN 0.502 nan 8.190 nan 0.000 0.424 393 D N 2.072 122.453 120.400 -0.032 0.000 2.379 393 D HA 0.117 4.757 4.640 -0.000 0.000 0.208 393 D C 0.656 176.965 176.300 0.014 0.000 1.065 393 D CA 0.132 54.139 54.000 0.012 0.000 0.848 393 D CB 0.774 41.600 40.800 0.044 0.000 0.949 393 D HN 0.469 nan 8.370 nan 0.000 0.509 394 K N 1.658 122.060 120.400 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 33.460 32.500 0.003 0.000 0.956 394 K HN -0.118 nan 8.250 nan 0.000 0.477 395 D N 3.031 123.451 120.400 0.034 0.000 2.451 395 D HA -0.068 4.572 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 4.436 125.709 121.223 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 0.814 55.708 54.840 0.091 0.000 0.769 396 L CB -0.303 41.800 42.059 0.073 0.000 0.908 396 L HN 0.622 nan 8.230 nan 0.000 0.438 397 Y N 1.516 121.820 120.300 0.007 0.000 2.089 397 Y HA -0.201 4.349 4.550 -0.000 0.000 0.282 397 Y C 1.557 177.458 175.900 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 0.225 nan 8.280 nan 0.000 0.493 398 E N 1.860 122.062 120.200 0.002 0.000 1.924 398 E HA 0.231 4.581 4.350 -0.000 0.000 0.261 398 E C -1.598 174.987 176.600 -0.025 0.000 1.088 398 E CA -0.136 56.203 56.400 -0.103 0.000 0.909 398 E CB 0.625 30.242 29.700 -0.139 0.000 1.112 398 E HN 0.227 nan 8.360 nan 0.000 0.425 399 L N 3.662 124.882 121.223 -0.005 0.000 2.408 399 L HA 0.393 4.733 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 -2.230 52.614 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 0.226 nan 8.230 nan 0.000 0.411 400 P HA 0.091 nan 4.420 nan 0.000 0.258 400 P C -2.273 175.030 177.300 0.005 0.000 1.187 400 P CA -0.846 62.252 63.100 -0.003 0.000 0.767 400 P CB 0.280 31.978 31.700 -0.004 0.000 0.770 401 P HA -0.244 nan 4.420 nan 0.000 0.221 401 P C 1.421 178.730 177.300 0.015 0.000 1.153 401 P CA 1.571 64.680 63.100 0.014 0.000 0.858 401 P CB 0.060 31.767 31.700 0.011 0.000 0.783 402 E N -0.681 119.525 120.200 0.010 0.000 2.170 402 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 402 E C 1.909 178.515 176.600 0.011 0.000 0.981 402 E CA 0.603 57.009 56.400 0.010 0.000 0.830 402 E CB -0.025 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 -0.356 119.849 120.200 0.009 0.000 2.299 403 E HA -0.018 4.332 4.350 -0.000 0.000 0.193 403 E C 1.583 178.192 176.600 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 52.910 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 0.308 nan 8.150 nan 0.000 0.464 405 A N 0.364 123.201 122.820 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 57.976 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 3.626 124.217 120.570 0.035 0.000 2.306 407 I HA 0.450 4.620 4.170 -0.000 0.000 0.288 407 I C -2.695 173.453 176.117 0.051 0.000 1.036 407 I CA -2.788 58.538 61.300 0.044 0.000 1.221 407 I CB 0.346 38.373 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 -0.431 176.911 177.300 0.070 0.000 1.216 408 P CA -0.291 62.845 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 0.568 120.410 119.800 0.071 0.000 2.248 409 Q HA 0.389 4.729 4.340 -0.000 0.000 0.263 409 Q C 0.116 176.173 176.000 0.095 0.000 1.007 409 Q CA -0.495 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 -1.553 113.071 114.554 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 0.154 69.126 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 0.897 178.281 177.300 0.139 0.000 1.215 411 P CA -0.322 62.837 63.100 0.099 0.000 0.780 411 P CB 0.354 32.091 31.700 0.061 0.000 0.898 412 T N -2.457 112.128 114.554 0.053 0.000 3.105 412 T HA 0.274 4.624 4.350 -0.000 0.000 0.253 412 T C 0.292 174.922 174.700 -0.117 0.000 1.047 412 T CA 0.003 62.160 62.100 0.095 0.000 0.944 412 T CB -0.131 68.786 68.868 0.082 0.000 1.016 412 T HN 0.310 nan 8.240 nan 0.000 0.544 413 Q N -0.169 119.338 119.800 -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 54.635 55.803 -0.674 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 1.687 122.386 121.223 -0.874 0.000 2.046 414 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 414 L C 1.688 178.439 176.870 -0.198 0.000 1.077 414 L CA 2.761 57.358 54.840 -0.406 0.000 0.747 414 L CB -0.557 41.479 42.059 -0.038 0.000 0.896 414 L HN 0.862 nan 8.230 nan 0.000 0.432 415 S N -1.575 114.024 115.700 -0.169 0.000 2.400 415 S HA -0.200 4.270 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 1.230 59.373 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 1.876 122.204 120.400 -0.120 0.000 2.077 416 D HA -0.070 4.570 4.640 -0.000 0.000 0.196 416 D C 2.400 178.682 176.300 -0.029 0.000 0.986 416 D CA 1.773 55.729 54.000 -0.074 0.000 0.829 416 D CB -0.810 39.930 40.800 -0.101 0.000 0.983 416 D HN 0.490 nan 8.370 nan 0.000 0.453 417 V N -0.425 119.468 119.914 -0.034 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 1.043 63.377 62.300 0.057 0.000 1.064 417 V CB -0.541 31.369 31.823 0.146 0.000 0.670 417 V HN 0.058 nan 8.190 nan 0.000 0.461 418 I N 1.061 121.648 120.570 0.029 0.000 2.353 418 I HA -0.105 4.065 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 1.705 63.026 61.300 0.034 0.000 1.417 418 I CB -1.243 36.758 38.000 0.001 0.000 1.078 418 I HN 0.342 nan 8.210 nan 0.000 0.421 419 D N 0.705 121.123 120.400 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 0.240 56.394 56.100 0.089 0.000 0.970 420 R CB -1.008 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 1.617 122.923 121.223 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 -0.610 119.696 120.200 0.175 0.000 2.110 422 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 422 E C 2.014 178.784 176.600 0.283 0.000 0.988 422 E CA 1.139 57.661 56.400 0.203 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 0.307 123.236 122.820 0.182 0.000 1.970 423 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 423 A C 0.683 178.316 177.584 0.081 0.000 1.170 423 A CA 1.187 53.293 52.037 0.115 0.000 0.645 423 A CB 0.151 19.200 19.000 0.081 0.000 0.816 423 A HN 0.310 nan 8.150 nan 0.000 0.447 424 D N -1.194 119.288 120.400 0.136 0.000 2.336 424 D HA 0.278 4.918 4.640 -0.000 0.000 0.248 424 D C -0.158 176.269 176.300 0.212 0.000 1.326 424 D CA -0.471 53.592 54.000 0.106 0.000 0.973 424 D CB 0.336 41.218 40.800 0.137 0.000 1.255 424 D HN 0.419 nan 8.370 nan 0.000 0.558 425 H N 1.794 120.916 119.070 0.086 0.000 3.124 425 H HA 0.266 4.822 4.556 -0.000 0.000 0.250 425 H C 0.365 175.580 175.328 -0.188 0.000 1.184 425 H CA -0.246 55.749 56.048 -0.089 0.000 1.013 425 H CB 0.198 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 1.705 121.826 120.200 -0.132 0.000 2.153 426 E HA -0.124 4.226 4.350 -0.000 0.000 0.194 426 E C 1.769 178.326 176.600 -0.072 0.000 0.988 426 E CA 1.611 57.956 56.400 -0.092 0.000 0.811 426 E CB -0.414 29.261 29.700 -0.042 0.000 0.746 426 E HN 0.777 nan 8.360 nan 0.000 0.466 427 Y N -1.499 118.698 120.300 -0.171 0.000 2.333 427 Y HA -0.096 4.454 4.550 -0.000 0.000 0.290 427 Y C 1.579 177.331 175.900 -0.247 0.000 1.144 427 Y CA 0.388 58.352 58.100 -0.226 0.000 1.228 427 Y CB -0.278 37.906 38.460 -0.460 0.000 0.985 427 Y HN -0.043 nan 8.280 nan 0.000 0.542 428 L N 1.134 121.807 121.223 -0.916 0.000 2.131 428 L HA -0.078 4.262 4.340 -0.000 0.000 0.206 428 L C 2.525 179.197 176.870 -0.329 0.000 1.087 428 L CA 2.202 56.536 54.840 -0.843 0.000 0.767 428 L CB -1.612 39.742 42.059 -1.176 0.000 0.917 428 L HN 0.597 nan 8.230 nan 0.000 0.441 429 T N -3.595 110.830 114.554 -0.216 0.000 3.160 429 T HA 0.003 4.353 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 -0.244 61.796 62.100 -0.101 0.000 1.064 429 T CB -0.298 68.556 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 0.281 4.631 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 0.935 57.162 56.400 -0.288 0.000 0.926 430 E CB 0.298 29.841 29.700 -0.263 0.000 0.934 430 E HN 0.540 nan 8.360 nan 0.000 0.452 431 G N 2.745 111.351 108.800 -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 0.731 45.704 45.100 -0.211 0.000 0.670 431 G HN 1.219 nan 8.290 nan 0.000 0.533 432 G N -2.362 106.340 108.800 -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 1.347 176.163 174.900 -0.141 0.000 0.994 432 G CA 1.190 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 0.088 4.208 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 1.982 64.168 62.300 -0.191 0.000 1.018 433 V CB -0.402 31.331 31.823 -0.149 0.000 0.641 433 V HN 0.357 nan 8.190 nan 0.000 0.445 434 F N -0.302 119.486 119.950 -0.270 0.000 2.507 434 F HA 0.527 5.054 4.527 -0.000 0.000 0.327 434 F C 0.530 176.216 175.800 -0.190 0.000 1.068 434 F CA -0.625 57.217 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 -1.668 112.896 114.554 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 1.362 70.202 68.868 -0.048 0.000 1.046 435 T HN 0.443 nan 8.240 nan 0.000 0.479 436 N N 1.156 119.879 118.700 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 1.549 54.622 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 0.779 121.192 120.400 0.022 0.000 2.092 437 D HA -0.147 4.493 4.640 -0.000 0.000 0.193 437 D C 1.994 178.320 176.300 0.044 0.000 0.994 437 D CA 0.700 54.717 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 0.354 121.592 121.223 0.025 0.000 2.042 438 L HA -0.050 4.290 4.340 -0.000 0.000 0.210 438 L C 2.231 179.202 176.870 0.168 0.000 1.076 438 L CA 1.579 56.456 54.840 0.061 0.000 0.749 438 L CB -0.615 41.435 42.059 -0.016 0.000 0.893 438 L HN 0.271 nan 8.230 nan 0.000 0.432 439 I N -0.556 120.090 120.570 0.126 0.000 2.226 439 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 439 I C 2.351 178.529 176.117 0.101 0.000 1.100 439 I CA 1.493 62.861 61.300 0.113 0.000 1.374 439 I CB -0.334 37.576 38.000 -0.149 0.000 1.057 439 I HN 0.364 nan 8.210 nan 0.000 0.413 440 E N 0.072 120.304 120.200 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 58.049 56.400 0.069 0.000 0.806 440 E CB -0.048 29.684 29.700 0.053 0.000 0.750 440 E HN 0.433 nan 8.360 nan 0.000 0.458 441 T N 0.642 115.301 114.554 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 0.829 63.061 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 1.706 123.070 121.300 0.106 0.000 2.355 442 W HA -0.106 4.554 4.660 -0.000 0.000 0.309 442 W C 1.834 178.399 176.519 0.077 0.000 1.206 442 W CA 0.949 58.345 57.345 0.086 0.000 1.284 442 W CB -0.466 29.034 29.460 0.067 0.000 1.145 442 W HN 0.230 nan 8.180 nan 0.000 0.502 443 I N 0.659 121.363 120.570 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 1.666 63.016 61.300 0.084 0.000 1.374 443 I CB -0.754 37.296 38.000 0.083 0.000 1.057 443 I HN -0.166 nan 8.210 nan 0.000 0.413 444 S N 0.456 116.205 115.700 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 1.187 59.421 58.200 0.056 0.000 0.988 444 S CB -0.436 62.813 63.200 0.083 0.000 0.838 444 S HN 0.383 nan 8.310 nan 0.000 0.462 445 F N 2.816 122.722 119.950 -0.073 0.000 2.069 445 F HA -0.190 4.337 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 1.473 59.399 58.000 -0.123 0.000 1.214 445 F CB -0.089 38.821 39.000 -0.151 0.000 0.978 445 F HN -0.015 nan 8.300 nan 0.000 0.474 446 K N 0.425 120.804 120.400 -0.036 0.000 2.057 446 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 446 K C 2.173 178.695 176.600 -0.131 0.000 1.049 446 K CA 1.468 57.672 56.287 -0.137 0.000 0.931 446 K CB -0.592 31.764 32.500 -0.240 0.000 0.714 446 K HN 0.360 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 2.274 178.513 176.300 -0.102 0.000 1.126 447 R CA 1.391 57.443 56.100 -0.081 0.000 0.963 447 R CB -0.082 30.189 30.300 -0.048 0.000 0.858 447 R HN 0.345 nan 8.270 nan 0.000 0.435 448 E N -0.111 120.010 120.200 -0.132 0.000 2.122 448 E HA -0.033 4.317 4.350 -0.000 0.000 0.190 448 E C 1.358 177.833 176.600 -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 0.563 53.376 53.050 -0.395 0.000 0.889 449 N CB 0.610 38.610 38.487 -0.812 0.000 0.999 449 N HN 0.198 nan 8.380 nan 0.000 0.464 450 E N 0.063 120.145 120.200 -0.198 0.000 2.676 450 E HA 0.060 4.410 4.350 -0.000 0.000 0.222 450 E C 0.433 176.982 176.600 -0.085 0.000 0.968 450 E CA -0.192 56.136 56.400 -0.121 0.000 1.090 450 E CB 0.888 30.533 29.700 -0.092 0.000 1.066 450 E HN 0.072 nan 8.360 nan 0.000 0.496 451 E N 1.068 121.232 120.200 -0.060 0.000 2.994 451 E HA -0.295 4.055 4.350 -0.000 0.000 0.250 451 E C -1.178 175.396 176.600 -0.043 0.000 1.050 451 E CA 2.496 58.867 56.400 -0.048 0.000 1.712 451 E CB -1.255 28.413 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 1.859 64.930 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 -0.406 119.488 119.914 -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 2.067 64.357 62.300 -0.016 0.000 1.036 453 V CB -1.366 30.446 31.823 -0.018 0.000 0.664 453 V HN 0.131 nan 8.190 nan 0.000 0.453 454 N N 0.788 119.489 118.700 0.002 0.000 2.223 454 N HA -0.151 4.589 4.740 -0.000 0.000 0.185 454 N C 1.641 177.162 175.510 0.018 0.000 1.016 454 N CA 1.790 54.847 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 -2.977 117.599 120.570 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 2.726 123.253 120.500 0.045 0.000 2.221 456 R HA 0.424 4.764 4.340 -0.000 0.000 0.327 456 R C -2.289 174.082 176.300 0.118 0.000 1.033 456 R CA -1.771 54.370 56.100 0.070 0.000 0.887 456 R CB 0.388 30.715 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 -0.815 176.673 177.300 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 4.279 123.483 119.070 0.223 0.000 2.525 458 H HA 0.175 4.731 4.556 -0.000 0.000 0.339 458 H C -1.452 174.071 175.328 0.325 0.000 1.109 458 H CA -1.718 54.458 56.048 0.213 0.000 1.352 458 H CB 0.965 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 0.727 178.323 177.300 0.494 0.000 1.150 459 P CA 1.241 64.532 63.100 0.318 0.000 0.843 459 P CB -0.044 31.714 31.700 0.096 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 1.931 177.889 175.900 0.096 0.000 1.137 460 Y CA 1.223 59.459 58.100 0.227 0.000 1.285 460 Y CB -0.535 37.960 38.460 0.058 0.000 0.991 460 Y HN 0.068 nan 8.280 nan 0.000 0.556 461 E N -1.286 119.047 120.200 0.222 0.000 2.268 461 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 461 E C 1.600 178.131 176.600 -0.115 0.000 0.995 461 E CA 0.931 57.360 56.400 0.048 0.000 0.836 461 E CB -0.250 29.559 29.700 0.181 0.000 0.763 461 E HN 0.475 nan 8.360 nan 0.000 0.491 462 F N 0.524 120.496 119.950 0.036 0.000 2.234 462 F HA -0.011 4.516 4.527 -0.000 0.000 0.296 462 F C 2.378 178.143 175.800 -0.059 0.000 1.089 462 F CA 0.716 58.753 58.000 0.061 0.000 1.343 462 F CB -0.154 38.889 39.000 0.071 0.000 1.040 462 F HN 0.006 nan 8.300 nan 0.000 0.498 463 A N -0.178 122.600 122.820 -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 1.391 53.275 52.037 -0.255 0.000 0.620 463 A CB -0.839 17.849 19.000 -0.520 0.000 0.819 463 A HN 0.258 nan 8.150 nan 0.000 0.442 464 L N -2.233 118.631 121.223 -0.598 0.000 2.072 464 L HA -0.005 4.335 4.340 -0.000 0.000 0.205 464 L C 1.578 178.047 176.870 -0.669 0.000 1.079 464 L CA 1.771 56.133 54.840 -0.796 0.000 0.752 464 L CB -0.692 40.569 42.059 -1.329 0.000 0.906 464 L HN 0.555 nan 8.230 nan 0.000 0.436 465 Y N -4.562 115.676 120.300 -0.103 0.000 2.527 465 Y HA 0.106 4.656 4.550 -0.000 0.000 0.247 465 Y C 1.751 177.603 175.900 -0.080 0.000 1.138 465 Y CA -1.094 56.945 58.100 -0.103 0.000 1.228 465 Y CB -0.928 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 1.126 177.040 175.900 0.023 0.000 1.155 466 Y CA 1.928 60.035 58.100 0.011 0.000 1.203 466 Y CB 0.058 38.571 38.460 0.088 0.000 0.980 466 Y HN 0.035 nan 8.280 nan 0.000 0.530 467 D N 0.008 120.494 120.400 0.145 0.000 2.340 467 D HA 0.017 4.657 4.640 -0.000 0.000 0.220 467 D C 1.018 177.330 176.300 0.019 0.000 1.039 467 D CA 0.715 54.764 54.000 0.083 0.000 0.866 467 D CB -0.714 40.147 40.800 0.101 0.000 0.913 467 D HN 0.262 nan 8.370 nan 0.000 0.523 501 S N 1.237 116.931 115.700 -0.009 0.000 2.589 501 S HA 0.424 4.894 4.470 -0.000 0.000 0.265 501 S C -0.742 173.854 174.600 -0.008 0.000 1.342 501 S CA -0.211 57.983 58.200 -0.010 0.000 1.005 501 S CB 1.977 65.169 63.200 -0.012 0.000 0.909 501 S HN 0.054 nan 8.310 nan 0.000 0.555 502 P HA 0.076 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 1.317 64.415 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 1.365 110.089 108.800 -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 0.949 119.460 118.700 -0.314 0.000 1.955 504 N HA -0.218 4.522 4.740 -0.000 0.000 0.154 504 N C 0.923 176.113 175.510 -0.532 0.000 0.736 504 N CA 2.509 55.355 53.050 -0.339 0.000 0.847 504 N CB -0.267 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 0.687 120.909 120.200 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 -0.164 56.240 56.400 0.006 0.000 1.190 602 E CB 0.448 30.148 29.700 0.001 0.000 1.191 602 E HN 0.208 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