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_A 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 -0.086 nan 4.420 nan 0.000 0.218 2 P C 1.024 177.838 177.300 -0.810 0.000 1.148 2 P CA 1.093 63.535 63.100 -1.097 0.000 0.822 2 P CB 0.158 31.032 31.700 -1.377 0.000 0.784 3 D N -0.887 119.325 120.400 -0.314 0.000 2.178 3 D HA -0.132 4.508 4.640 -0.000 0.000 0.202 3 D C 1.380 177.648 176.300 -0.054 0.000 0.974 3 D CA 1.012 54.992 54.000 -0.033 0.000 0.841 3 D CB -0.466 40.335 40.800 0.001 0.000 0.953 3 D HN 0.203 nan 8.370 nan 0.000 0.478 4 D N 0.410 120.738 120.400 -0.120 0.000 2.117 4 D HA -0.093 4.547 4.640 -0.000 0.000 0.198 4 D C 2.342 178.600 176.300 -0.070 0.000 0.982 4 D CA 0.416 54.372 54.000 -0.074 0.000 0.828 4 D CB -0.083 40.669 40.800 -0.081 0.000 0.967 4 D HN 0.090 nan 8.370 nan 0.000 0.464 5 V N 0.641 120.460 119.914 -0.159 0.000 2.358 5 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 5 V C 2.232 178.332 176.094 0.011 0.000 1.047 5 V CA 1.288 63.530 62.300 -0.098 0.000 1.035 5 V CB -0.727 31.039 31.823 -0.096 0.000 0.658 5 V HN 0.133 nan 8.190 nan 0.000 0.452 6 F N 0.432 120.440 119.950 0.097 0.000 2.171 6 F HA -0.161 4.366 4.527 -0.000 0.000 0.300 6 F C 2.510 178.347 175.800 0.061 0.000 1.090 6 F CA 1.784 59.839 58.000 0.091 0.000 1.293 6 F CB -0.215 38.776 39.000 -0.014 0.000 1.013 6 F HN 0.054 nan 8.300 nan 0.000 0.486 7 K N 1.060 121.573 120.400 0.188 0.000 2.057 7 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 7 K C 2.149 178.798 176.600 0.082 0.000 1.050 7 K CA 0.873 57.224 56.287 0.107 0.000 0.935 7 K CB -0.259 32.275 32.500 0.058 0.000 0.715 7 K HN 0.296 nan 8.250 nan 0.000 0.439 8 L N 0.724 121.988 121.223 0.068 0.000 2.012 8 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 8 L C 2.445 179.355 176.870 0.066 0.000 1.073 8 L CA 1.710 56.577 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 0.357 nan 8.230 nan 0.000 0.431 9 A N -0.234 122.659 122.820 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 2.094 54.215 52.037 0.139 0.000 0.623 9 A CB -0.491 18.674 19.000 0.276 0.000 0.818 9 A HN 0.424 nan 8.150 nan 0.000 0.443 10 K N -0.639 119.831 120.400 0.117 0.000 2.025 10 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 10 K C 1.433 178.060 176.600 0.045 0.000 1.049 10 K CA 1.622 57.955 56.287 0.076 0.000 0.933 10 K CB -0.213 32.331 32.500 0.073 0.000 0.714 10 K HN 0.365 nan 8.250 nan 0.000 0.438 11 D N 0.920 121.345 120.400 0.042 0.000 2.117 11 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 11 D C 1.559 177.868 176.300 0.016 0.000 0.987 11 D CA 1.049 55.063 54.000 0.024 0.000 0.829 11 D CB -0.042 40.770 40.800 0.020 0.000 0.961 11 D HN 0.258 nan 8.370 nan 0.000 0.460 12 E N 0.414 120.625 120.200 0.018 0.000 2.502 12 E HA -0.012 4.338 4.350 -0.000 0.000 0.194 12 E C 0.139 176.741 176.600 0.003 0.000 1.062 12 E CA 0.050 56.454 56.400 0.007 0.000 0.867 12 E CB 0.135 29.837 29.700 0.004 0.000 0.888 12 E HN 0.346 nan 8.360 nan 0.000 0.510 13 K N 0.172 120.577 120.400 0.008 0.000 3.096 13 K HA -0.144 4.176 4.320 -0.000 0.000 0.266 13 K C -0.358 176.231 176.600 -0.018 0.000 1.043 13 K CA 0.086 56.371 56.287 -0.002 0.000 0.758 13 K CB -1.876 30.618 32.500 -0.009 0.000 1.260 13 K HN -0.057 nan 8.250 nan 0.000 0.481 14 V N 1.710 121.621 119.914 -0.006 0.000 2.599 14 V HA -0.095 4.025 4.120 -0.000 0.000 0.300 14 V C 1.802 177.853 176.094 -0.073 0.000 1.034 14 V CA 1.144 63.430 62.300 -0.024 0.000 1.115 14 V CB 1.020 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 -0.324 175.941 176.600 -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 0.064 120.370 120.300 0.011 0.000 2.553 16 Y HA 0.524 5.074 4.550 -0.000 0.000 0.347 16 Y C -0.803 175.063 175.900 -0.058 0.000 1.019 16 Y CA -1.473 56.622 58.100 -0.007 0.000 1.032 16 Y CB 2.595 41.054 38.460 -0.002 0.000 1.284 16 Y HN -0.257 nan 8.280 nan 0.000 0.466 17 V N 1.631 121.597 119.914 0.087 0.000 2.444 17 V HA 0.214 4.334 4.120 -0.000 0.000 0.294 17 V C -1.174 174.846 176.094 -0.124 0.000 1.022 17 V CA -0.724 61.504 62.300 -0.120 0.000 0.850 17 V CB 1.672 33.287 31.823 -0.345 0.000 0.992 17 V HN 0.681 nan 8.190 nan 0.000 0.426 18 D N 3.475 123.792 120.400 -0.138 0.000 2.317 18 D HA 0.376 5.016 4.640 -0.000 0.000 0.234 18 D C -0.387 175.758 176.300 -0.257 0.000 1.112 18 D CA -0.037 53.865 54.000 -0.163 0.000 0.840 18 D CB 1.591 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 5.821 125.418 119.914 -0.528 0.000 2.389 19 V HA 0.315 4.435 4.120 -0.000 0.000 0.264 19 V C 0.600 176.364 176.094 -0.549 0.000 1.049 19 V CA -0.243 61.572 62.300 -0.810 0.000 0.932 19 V CB 0.276 31.064 31.823 -1.725 0.000 1.011 19 V HN 0.415 nan 8.190 nan 0.000 0.475 20 R N 5.106 125.492 120.500 -0.190 0.000 2.589 20 R HA 0.820 5.160 4.340 -0.000 0.000 0.293 20 R C -0.994 175.363 176.300 0.095 0.000 0.963 20 R CA -0.484 55.537 56.100 -0.132 0.000 0.905 20 R CB 2.158 32.356 30.300 -0.171 0.000 1.144 20 R HN 0.690 nan 8.270 nan 0.000 0.459 21 F N -1.737 118.175 119.950 -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 39.818 39.000 0.089 0.000 1.309 21 F HN 0.430 nan 8.300 nan 0.000 0.446 22 C N 3.370 122.744 119.300 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 -0.308 58.742 59.018 0.054 0.000 2.028 22 C CB -0.308 27.451 27.740 0.031 0.000 2.440 22 C HN 0.960 nan 8.230 nan 0.000 0.547 23 D N 3.923 124.310 120.400 -0.022 0.000 2.451 23 D HA 0.062 4.702 4.640 -0.000 0.000 0.259 23 D C 1.217 177.570 176.300 0.089 0.000 1.201 23 D CA -0.610 53.317 54.000 -0.121 0.000 1.028 23 D CB 0.342 41.005 40.800 -0.230 0.000 1.095 23 D HN 0.504 nan 8.370 nan 0.000 0.539 24 L N -0.029 121.254 121.223 0.101 0.000 1.955 24 L HA -0.108 4.232 4.340 -0.000 0.000 0.213 24 L C -0.535 176.424 176.870 0.147 0.000 1.072 24 L CA 1.922 56.853 54.840 0.151 0.000 0.755 24 L CB -1.503 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 0.752 178.130 177.300 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 -0.192 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 -0.169 174.752 174.900 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 2.873 123.441 120.570 -0.003 0.000 2.353 27 I HA 0.455 4.625 4.170 -0.000 0.000 0.293 27 I C 0.732 176.791 176.117 -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 5.734 125.260 119.600 -0.124 0.000 2.239 28 M HA 0.176 4.656 4.480 -0.000 0.000 0.348 28 M C -0.042 176.071 176.300 -0.312 0.000 1.239 28 M CA 0.092 55.265 55.300 -0.211 0.000 1.114 28 M CB 0.417 32.892 32.600 -0.210 0.000 1.641 28 M HN 0.469 nan 8.290 nan 0.000 0.453 29 Q N 2.503 121.985 119.800 -0.530 0.000 2.241 29 Q HA 0.624 4.964 4.340 -0.000 0.000 0.262 29 Q C -0.330 175.310 176.000 -0.599 0.000 1.014 29 Q CA -0.465 54.971 55.803 -0.612 0.000 0.885 29 Q CB 2.417 30.543 28.738 -1.019 0.000 1.311 29 Q HN 0.823 nan 8.270 nan 0.000 0.461 30 H N -1.455 117.318 119.070 -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 -0.123 0.000 1.375 30 H CA -1.072 54.756 56.048 -0.366 0.000 1.132 30 H CB 0.517 30.076 29.762 -0.338 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 0.704 5.231 4.527 -0.000 0.000 0.309 31 F C -1.551 174.033 175.800 -0.360 0.000 1.117 31 F CA -0.807 56.887 58.000 -0.509 0.000 0.951 31 F CB 1.697 40.348 39.000 -0.583 0.000 1.323 31 F HN 0.593 nan 8.300 nan 0.000 0.451 32 T N 3.563 118.070 114.554 -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 2.505 40.595 38.000 0.149 0.000 1.236 33 I HN 0.305 nan 8.210 nan 0.000 0.429 34 P HA 0.093 nan 4.420 nan 0.000 0.271 34 P C 0.428 177.852 177.300 0.208 0.000 1.218 34 P CA -0.124 63.159 63.100 0.305 0.000 0.780 34 P CB 1.408 33.242 31.700 0.224 0.000 0.901 35 A N 3.012 125.914 122.820 0.137 0.000 1.978 35 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 35 A C 2.227 179.931 177.584 0.200 0.000 1.170 35 A CA 2.223 54.355 52.037 0.158 0.000 0.636 35 A CB -1.707 17.337 19.000 0.075 0.000 0.810 35 A HN 0.672 nan 8.150 nan 0.000 0.448 36 S N -0.123 115.653 115.700 0.127 0.000 2.419 36 S HA 0.059 4.529 4.470 -0.000 0.000 0.235 36 S C 1.700 176.373 174.600 0.122 0.000 1.019 36 S CA 1.150 59.411 58.200 0.101 0.000 0.982 36 S CB -0.465 62.775 63.200 0.066 0.000 0.789 36 S HN 0.951 nan 8.310 nan 0.000 0.490 37 A N -0.054 122.867 122.820 0.168 0.000 2.275 37 A HA 0.444 4.764 4.320 -0.000 0.000 0.212 37 A C 0.357 178.097 177.584 0.260 0.000 1.201 37 A CA -0.355 51.786 52.037 0.173 0.000 0.843 37 A CB -0.430 18.668 19.000 0.163 0.000 0.873 37 A HN 0.503 nan 8.150 nan 0.000 0.492 38 F N 2.510 122.542 119.950 0.136 0.000 2.335 38 F HA 0.472 4.999 4.527 -0.000 0.000 0.365 38 F C -0.335 175.614 175.800 0.249 0.000 1.122 38 F CA -1.772 56.360 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 2.508 122.827 120.400 -0.135 0.000 2.837 39 D HA 0.316 4.956 4.640 -0.000 0.000 0.294 39 D C 0.540 176.800 176.300 -0.068 0.000 1.158 39 D CA -0.716 53.111 54.000 -0.288 0.000 1.073 39 D CB 0.748 41.432 40.800 -0.193 0.000 1.419 39 D HN 0.112 nan 8.370 nan 0.000 0.584 40 K N -0.321 120.002 120.400 -0.129 0.000 2.152 40 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 40 K C 1.897 178.595 176.600 0.164 0.000 1.048 40 K CA 1.734 58.090 56.287 0.116 0.000 0.933 40 K CB -0.324 32.163 32.500 -0.021 0.000 0.721 40 K HN 0.447 nan 8.250 nan 0.000 0.447 41 S N 0.145 115.892 115.700 0.079 0.000 2.442 41 S HA -0.091 4.379 4.470 -0.000 0.000 0.236 41 S C 1.983 176.651 174.600 0.112 0.000 1.007 41 S CA 0.978 59.226 58.200 0.080 0.000 0.965 41 S CB -0.441 62.787 63.200 0.046 0.000 0.773 41 S HN 0.030 nan 8.310 nan 0.000 0.504 42 V N 0.419 120.415 119.914 0.137 0.000 2.453 42 V HA -0.015 4.105 4.120 -0.000 0.000 0.247 42 V C 2.097 178.218 176.094 0.046 0.000 1.048 42 V CA 1.602 63.975 62.300 0.122 0.000 1.049 42 V CB -0.947 30.967 31.823 0.151 0.000 0.672 42 V HN 0.481 nan 8.190 nan 0.000 0.457 43 F N 0.250 120.235 119.950 0.058 0.000 2.293 43 F HA -0.038 4.489 4.527 -0.000 0.000 0.297 43 F C 2.235 178.043 175.800 0.013 0.000 1.089 43 F CA 1.245 59.259 58.000 0.023 0.000 1.377 43 F CB -0.226 38.771 39.000 -0.005 0.000 1.051 43 F HN 0.196 nan 8.300 nan 0.000 0.511 44 D N -0.149 120.369 120.400 0.196 0.000 2.144 44 D HA -0.096 4.544 4.640 -0.000 0.000 0.207 44 D C 1.534 177.862 176.300 0.047 0.000 0.970 44 D CA 1.364 55.423 54.000 0.099 0.000 0.853 44 D CB -0.328 40.519 40.800 0.078 0.000 1.007 44 D HN 0.237 nan 8.370 nan 0.000 0.469 45 D N -0.202 120.228 120.400 0.049 0.000 2.338 45 D HA 0.218 4.858 4.640 -0.000 0.000 0.208 45 D C 1.423 177.736 176.300 0.020 0.000 0.997 45 D CA 0.850 54.864 54.000 0.024 0.000 0.880 45 D CB 0.980 41.797 40.800 0.029 0.000 0.980 45 D HN 0.249 nan 8.370 nan 0.000 0.509 46 G N 0.528 109.360 108.800 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 -0.970 173.994 174.900 0.108 0.000 1.342 46 G CA -0.670 44.482 45.100 0.087 0.000 0.866 46 G HN 0.173 nan 8.290 nan 0.000 0.534 47 L N 0.171 121.474 121.223 0.132 0.000 2.346 47 L HA 0.753 5.093 4.340 -0.000 0.000 0.276 47 L C 0.834 177.753 176.870 0.081 0.000 1.006 47 L CA -0.641 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 3.002 125.856 122.820 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 0.639 nan 8.150 nan 0.000 0.492 49 F N 0.156 119.994 119.950 -0.188 0.000 2.741 49 F HA 0.391 4.918 4.527 -0.000 0.000 0.311 49 F C -1.386 174.295 175.800 -0.198 0.000 1.149 49 F CA -0.954 56.889 58.000 -0.262 0.000 0.930 49 F CB 1.683 40.494 39.000 -0.316 0.000 1.312 49 F HN 0.748 nan 8.300 nan 0.000 0.450 50 D N 1.441 121.311 120.400 -0.884 0.000 2.210 50 D HA 0.456 5.096 4.640 -0.000 0.000 0.249 50 D C 0.123 176.172 176.300 -0.418 0.000 1.078 50 D CA -0.485 53.163 54.000 -0.587 0.000 0.875 50 D CB 1.560 41.974 40.800 -0.643 0.000 1.175 50 D HN 0.782 nan 8.370 nan 0.000 0.440 51 G N 1.505 110.172 108.800 -0.222 0.000 2.305 51 G HA2 0.284 4.244 3.960 -0.000 0.000 0.281 51 G HA3 0.284 4.244 3.960 -0.000 0.000 0.281 51 G C -0.043 174.789 174.900 -0.113 0.000 1.085 51 G CA -0.335 44.709 45.100 -0.093 0.000 1.211 51 G HN 0.366 nan 8.290 nan 0.000 0.421 52 S N 1.116 116.765 115.700 -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 -0.013 58.141 58.200 -0.077 0.000 1.013 52 S CB 1.429 64.560 63.200 -0.115 0.000 1.076 52 S HN 1.054 nan 8.310 nan 0.000 0.534 53 S N 0.001 115.702 115.700 0.003 0.000 3.443 53 S HA -0.186 4.284 4.470 -0.000 0.000 0.635 53 S C 0.175 174.792 174.600 0.028 0.000 2.555 53 S CA 0.465 58.676 58.200 0.019 0.000 2.778 53 S CB -0.854 62.364 63.200 0.028 0.000 0.331 53 S HN 0.724 nan 8.310 nan 0.000 1.765 54 I N 0.399 121.000 120.570 0.051 0.000 4.866 54 I HA 0.346 4.516 4.170 -0.000 0.000 0.325 54 I C 0.608 176.797 176.117 0.120 0.000 1.240 54 I CA 0.713 62.051 61.300 0.064 0.000 1.355 54 I CB 0.236 38.262 38.000 0.042 0.000 1.395 54 I HN 0.518 nan 8.210 nan 0.000 0.479 55 R N -0.575 120.024 120.500 0.166 0.000 2.393 55 R HA 0.536 4.876 4.340 -0.000 0.000 0.310 55 R C 0.763 177.246 176.300 0.306 0.000 0.968 55 R CA 0.582 56.831 56.100 0.249 0.000 0.867 55 R CB 1.006 31.492 30.300 0.311 0.000 1.124 55 R HN 0.325 nan 8.270 nan 0.000 0.450 56 G N 3.530 112.530 108.800 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 -0.267 174.945 174.900 0.520 0.000 1.444 56 G CA -0.306 45.028 45.100 0.389 0.000 1.020 56 G HN 0.428 nan 8.290 nan 0.000 0.563 57 F N 2.061 122.155 119.950 0.240 0.000 2.239 57 F HA 0.540 5.067 4.527 -0.000 0.000 0.288 57 F C 1.534 177.445 175.800 0.186 0.000 1.225 57 F CA -0.267 57.917 58.000 0.307 0.000 1.162 57 F CB -0.118 39.012 39.000 0.218 0.000 1.484 57 F HN 0.206 nan 8.300 nan 0.000 0.512 58 Q N 0.790 120.660 119.800 0.115 0.000 2.283 58 Q HA 0.095 4.435 4.340 -0.000 0.000 0.269 58 Q C 0.429 176.391 176.000 -0.062 0.000 1.187 58 Q CA -0.084 55.685 55.803 -0.057 0.000 0.922 58 Q CB 0.498 29.061 28.738 -0.292 0.000 1.323 58 Q HN 0.571 nan 8.270 nan 0.000 0.432 59 S N 2.448 118.058 115.700 -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 0.606 120.949 120.570 -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 -0.057 61.126 61.300 -0.194 0.000 1.223 60 I CB -0.672 37.265 38.000 -0.105 0.000 1.455 60 I HN 0.722 nan 8.210 nan 0.000 0.456 61 H N -0.449 118.629 119.070 0.014 0.000 3.854 61 H HA 0.339 4.895 4.556 -0.000 0.000 0.264 61 H C 0.113 175.456 175.328 0.025 0.000 1.170 61 H CA -0.099 55.959 56.048 0.017 0.000 1.167 61 H CB 0.474 30.248 29.762 0.021 0.000 1.558 61 H HN 0.446 nan 8.280 nan 0.000 0.751 62 E N 1.494 121.788 120.200 0.156 0.000 2.712 62 E HA 0.046 4.396 4.350 -0.000 0.000 0.221 62 E C 1.540 178.136 176.600 -0.008 0.000 0.943 62 E CA 0.754 57.230 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 60.053 58.200 -0.098 0.000 2.788 63 S CB -1.269 61.887 63.200 -0.072 0.000 2.015 63 S HN 0.260 nan 8.310 nan 0.000 0.525 64 D N 3.716 124.044 120.400 -0.119 0.000 2.455 64 D HA 0.426 5.066 4.640 -0.000 0.000 0.241 64 D C 0.282 176.452 176.300 -0.215 0.000 1.138 64 D CA 0.690 54.588 54.000 -0.171 0.000 0.877 64 D CB 0.585 41.289 40.800 -0.159 0.000 1.187 64 D HN 0.712 nan 8.370 nan 0.000 0.451 65 M N 0.223 119.705 119.600 -0.197 0.000 2.644 65 M HA 0.609 5.089 4.480 -0.000 0.000 0.304 65 M C -1.555 174.677 176.300 -0.114 0.000 1.215 65 M CA -1.238 53.949 55.300 -0.188 0.000 0.871 65 M CB 2.262 34.747 32.600 -0.192 0.000 1.740 65 M HN 0.103 nan 8.290 nan 0.000 0.464 66 L N 2.494 123.675 121.223 -0.069 0.000 2.341 66 L HA 0.639 4.979 4.340 -0.000 0.000 0.278 66 L C -1.866 175.060 176.870 0.093 0.000 1.005 66 L CA -0.581 54.257 54.840 -0.003 0.000 0.818 66 L CB 1.872 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 5.921 127.216 121.223 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 54.583 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 6.358 127.843 121.223 0.437 0.000 2.313 68 L HA 0.548 4.888 4.340 -0.000 0.000 0.283 68 L C -2.072 174.821 176.870 0.039 0.000 1.013 68 L CA -1.601 53.373 54.840 0.223 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 -0.872 176.191 177.300 -0.395 0.000 1.231 69 P CA -0.336 62.068 63.100 -1.160 0.000 0.790 69 P CB 1.499 32.290 31.700 -1.514 0.000 0.951 70 D N 3.184 123.366 120.400 -0.363 0.000 2.460 70 D HA 0.168 4.808 4.640 -0.000 0.000 0.232 70 D C -1.397 174.878 176.300 -0.042 0.000 1.079 70 D CA -2.616 51.369 54.000 -0.024 0.000 0.864 70 D CB 1.021 41.775 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 0.711 63.871 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 -0.331 119.820 120.200 -0.081 0.000 2.347 72 E HA -0.065 4.285 4.350 -0.000 0.000 0.196 72 E C 1.690 178.134 176.600 -0.259 0.000 1.008 72 E CA 1.386 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 0.814 175.431 174.700 -0.138 0.000 1.096 73 T CA 0.142 62.146 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 0.232 177.759 177.584 -0.096 0.000 1.101 74 A CA -0.355 51.622 52.037 -0.100 0.000 0.772 74 A CB 0.068 19.032 19.000 -0.061 0.000 1.043 74 A HN 0.397 nan 8.150 nan 0.000 0.501 75 R N 2.250 122.696 120.500 -0.090 0.000 2.698 75 R HA 0.375 4.715 4.340 -0.000 0.000 0.275 75 R C -1.080 175.185 176.300 -0.059 0.000 1.001 75 R CA -0.911 55.147 56.100 -0.071 0.000 0.896 75 R CB 1.234 31.497 30.300 -0.061 0.000 1.218 75 R HN 0.601 nan 8.270 nan 0.000 0.462 76 I N 1.951 122.492 120.570 -0.047 0.000 2.416 76 I HA 0.038 4.208 4.170 -0.000 0.000 0.288 76 I C 0.746 176.836 176.117 -0.045 0.000 1.051 76 I CA -0.147 61.127 61.300 -0.043 0.000 1.375 76 I CB 0.505 38.480 38.000 -0.041 0.000 1.407 76 I HN 0.378 nan 8.210 nan 0.000 0.516 77 D N 9.556 129.941 120.400 -0.025 0.000 2.343 77 D HA 0.114 4.754 4.640 -0.000 0.000 0.255 77 D C -1.558 174.668 176.300 -0.123 0.000 1.187 77 D CA -1.229 52.770 54.000 -0.001 0.000 0.875 77 D CB 1.743 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 0.671 177.621 177.300 -0.584 0.000 1.229 78 P CA 0.246 63.024 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 -0.434 119.543 119.950 0.044 0.000 2.553 79 F HA 0.296 4.823 4.527 -0.000 0.000 0.282 79 F C 1.539 177.370 175.800 0.051 0.000 1.089 79 F CA -0.438 57.579 58.000 0.027 0.000 1.411 79 F CB -0.744 38.241 39.000 -0.025 0.000 1.125 79 F HN -0.329 nan 8.300 nan 0.000 0.610 80 R N 1.339 121.969 120.500 0.216 0.000 2.484 80 R HA 0.227 4.567 4.340 -0.000 0.000 0.293 80 R C 1.290 177.663 176.300 0.121 0.000 1.023 80 R CA 0.379 56.579 56.100 0.166 0.000 1.037 80 R CB 0.857 31.252 30.300 0.159 0.000 0.951 80 R HN 0.273 nan 8.270 nan 0.000 0.418 81 A N 4.290 127.181 122.820 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 53.735 52.037 0.096 0.000 0.624 81 A CB -0.271 18.785 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 0.279 177.931 177.584 0.115 0.000 1.127 82 A CA -0.407 51.719 52.037 0.148 0.000 0.795 82 A CB -0.066 19.134 19.000 0.333 0.000 1.061 82 A HN 0.287 nan 8.150 nan 0.000 0.502 83 K N 2.358 122.779 120.400 0.035 0.000 2.405 83 K HA 0.135 4.455 4.320 -0.000 0.000 0.276 83 K C -0.304 176.312 176.600 0.028 0.000 1.099 83 K CA 1.065 57.361 56.287 0.015 0.000 1.120 83 K CB -0.388 32.102 32.500 -0.016 0.000 0.877 83 K HN 0.642 nan 8.250 nan 0.000 0.472 84 T N 4.726 119.311 114.554 0.051 0.000 2.876 84 T HA 0.449 4.799 4.350 -0.000 0.000 0.289 84 T C -1.285 173.417 174.700 0.002 0.000 1.014 84 T CA -0.758 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 0.429 nan 8.240 nan 0.000 0.458 85 L N 3.527 124.728 121.223 -0.036 0.000 2.305 85 L HA 0.508 4.848 4.340 -0.000 0.000 0.284 85 L C -0.554 176.242 176.870 -0.124 0.000 1.013 85 L CA -0.253 54.535 54.840 -0.086 0.000 0.819 85 L CB 0.567 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 6.184 124.817 118.700 -0.112 0.000 2.456 86 N HA 0.674 5.414 4.740 -0.000 0.000 0.288 86 N C -1.167 174.264 175.510 -0.130 0.000 1.059 86 N CA -0.493 52.476 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 2.007 39.913 38.000 -0.158 0.000 1.244 87 I HN 0.401 nan 8.210 nan 0.000 0.420 88 N N 4.026 122.678 118.700 -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 -0.087 52.952 53.050 -0.017 0.000 0.977 88 N CB 1.098 39.516 38.487 -0.114 0.000 1.167 88 N HN 0.257 nan 8.380 nan 0.000 0.476 89 F N 0.166 119.990 119.950 -0.210 0.000 2.611 89 F HA 0.545 5.072 4.527 0.000 0.000 0.324 89 F C -0.276 175.377 175.800 -0.244 0.000 1.061 89 F CA -0.843 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 0.782 120.872 119.950 0.234 0.000 2.450 90 F HA 0.608 5.135 4.527 -0.000 0.000 0.332 90 F C -0.254 175.666 175.800 0.200 0.000 1.093 90 F CA -1.140 56.945 58.000 0.141 0.000 1.003 90 F CB 1.495 40.571 39.000 0.127 0.000 1.151 90 F HN -0.074 nan 8.300 nan 0.000 0.474 91 V N 3.748 123.807 119.914 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 32.144 31.823 0.046 0.000 0.988 91 V HN 0.707 nan 8.190 nan 0.000 0.466 92 H N 2.003 121.094 119.070 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 55.274 56.048 0.009 0.000 1.206 92 H CB 2.461 32.228 29.762 0.009 0.000 1.750 92 H HN 0.681 nan 8.280 nan 0.000 0.553 93 D N 1.226 121.670 120.400 0.072 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 -1.685 52.294 54.000 -0.035 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 -0.186 nan 4.420 nan 0.000 0.215 94 P C 0.784 177.861 177.300 -0.371 0.000 1.163 94 P CA 1.444 64.251 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 -0.293 119.662 119.950 0.008 0.000 2.014 95 F HA -0.166 4.361 4.527 -0.000 0.000 0.295 95 F C 2.485 178.294 175.800 0.015 0.000 1.145 95 F CA 1.781 59.786 58.000 0.008 0.000 1.178 95 F CB -2.408 36.594 39.000 0.004 0.000 0.972 95 F HN -0.078 nan 8.300 nan 0.000 0.476 96 T N -1.899 112.801 114.554 0.242 0.000 3.085 96 T HA 0.056 4.406 4.350 -0.000 0.000 0.263 96 T C 1.165 175.924 174.700 0.100 0.000 1.127 96 T CA 0.543 62.730 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 0.058 121.333 121.223 0.088 0.000 4.232 97 L HA -0.132 4.208 4.340 -0.000 0.000 0.415 97 L C 0.159 177.163 176.870 0.223 0.000 1.168 97 L CA 0.659 55.557 54.840 0.096 0.000 0.966 97 L CB -1.133 40.941 42.059 0.025 0.000 2.052 97 L HN 0.387 nan 8.230 nan 0.000 0.887 98 E N 0.969 121.266 120.200 0.162 0.000 2.259 98 E HA 0.272 4.622 4.350 -0.000 0.000 0.281 98 E C -2.121 174.502 176.600 0.037 0.000 1.037 98 E CA -1.823 54.642 56.400 0.109 0.000 0.854 98 E CB 0.845 30.590 29.700 0.074 0.000 1.051 98 E HN 0.022 nan 8.360 nan 0.000 0.409 99 P HA -0.106 nan 4.420 nan 0.000 0.261 99 P C -0.623 176.588 177.300 -0.149 0.000 1.183 99 P CA 0.241 63.110 63.100 -0.385 0.000 0.761 99 P CB -0.081 31.407 31.700 -0.353 0.000 0.785 100 Y N 3.768 123.900 120.300 -0.280 0.000 2.632 100 Y HA -0.020 4.530 4.550 -0.000 0.000 0.329 100 Y C 1.615 177.379 175.900 -0.225 0.000 1.174 100 Y CA -0.296 57.671 58.100 -0.221 0.000 1.469 100 Y CB 0.243 38.543 38.460 -0.266 0.000 1.242 100 Y HN 0.431 nan 8.280 nan 0.000 0.540 101 S N 4.987 120.415 115.700 -0.453 0.000 2.507 101 S HA -0.071 4.399 4.470 -0.000 0.000 0.235 101 S C 1.221 175.429 174.600 -0.654 0.000 0.988 101 S CA 0.836 58.752 58.200 -0.473 0.000 0.944 101 S CB -0.141 62.887 63.200 -0.287 0.000 0.762 101 S HN 0.813 nan 8.310 nan 0.000 0.526 102 R N 0.867 120.648 120.500 -1.199 0.000 2.432 102 R HA 0.240 4.580 4.340 -0.000 0.000 0.260 102 R C -0.540 175.400 176.300 -0.599 0.000 0.935 102 R CA 0.077 55.675 56.100 -0.836 0.000 1.080 102 R CB -0.093 29.750 30.300 -0.761 0.000 1.155 102 R HN 0.392 nan 8.270 nan 0.000 0.531 103 D N 1.690 121.747 120.400 -0.573 0.000 2.339 103 D HA 0.119 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 -0.151 nan 4.420 nan 0.000 0.216 104 P C 1.048 178.142 177.300 -0.343 0.000 1.150 104 P CA 1.273 64.252 63.100 -0.202 0.000 0.843 104 P CB 0.207 31.868 31.700 -0.066 0.000 0.787 105 R N -1.095 119.118 120.500 -0.479 0.000 2.148 105 R HA -0.045 4.295 4.340 -0.000 0.000 0.227 105 R C 1.924 178.216 176.300 -0.013 0.000 1.103 105 R CA 1.260 57.086 56.100 -0.457 0.000 0.983 105 R CB -0.754 29.198 30.300 -0.581 0.000 0.874 105 R HN 0.381 nan 8.270 nan 0.000 0.451 106 N N 0.357 119.039 118.700 -0.029 0.000 2.216 106 N HA -0.063 4.677 4.740 -0.000 0.000 0.183 106 N C 1.591 176.998 175.510 -0.172 0.000 1.017 106 N CA 0.500 53.513 53.050 -0.062 0.000 0.861 106 N CB 0.111 38.504 38.487 -0.157 0.000 0.986 106 N HN 0.032 nan 8.380 nan 0.000 0.428 107 I N 1.509 121.917 120.570 -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 0.959 62.013 61.300 -0.409 0.000 1.374 107 I CB -1.563 36.035 38.000 -0.670 0.000 1.057 107 I HN 0.097 nan 8.210 nan 0.000 0.413 108 A N 0.689 123.417 122.820 -0.153 0.000 1.933 108 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 108 A C 2.563 180.138 177.584 -0.014 0.000 1.175 108 A CA 1.689 53.704 52.037 -0.037 0.000 0.628 108 A CB -0.638 18.422 19.000 0.101 0.000 0.814 108 A HN 0.377 nan 8.150 nan 0.000 0.444 109 R N -0.093 120.403 120.500 -0.006 0.000 2.075 109 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 109 R C 2.039 178.307 176.300 -0.054 0.000 1.126 109 R CA 1.664 57.750 56.100 -0.023 0.000 0.963 109 R CB -0.229 30.032 30.300 -0.065 0.000 0.858 109 R HN 0.473 nan 8.270 nan 0.000 0.435 110 K N -0.071 120.276 120.400 -0.088 0.000 2.097 110 K HA -0.096 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 1.702 124.514 122.820 -0.013 0.000 1.902 111 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 111 A C 1.877 179.538 177.584 0.128 0.000 1.181 111 A CA 1.428 53.510 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 -0.185 120.055 120.200 0.068 0.000 2.106 112 E HA -0.160 4.190 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 1.243 57.676 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 -0.046 118.680 118.700 0.044 0.000 2.188 113 N HA -0.166 4.574 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 0.617 53.689 53.050 0.036 0.000 0.858 113 N CB -0.120 38.377 38.487 0.017 0.000 0.989 113 N HN 0.171 nan 8.380 nan 0.000 0.426 114 Y N 1.751 122.047 120.300 -0.007 0.000 2.200 114 Y HA -0.103 4.447 4.550 -0.000 0.000 0.290 114 Y C 2.216 178.127 175.900 0.019 0.000 1.137 114 Y CA 0.957 59.059 58.100 0.004 0.000 1.163 114 Y CB -0.143 38.320 38.460 0.005 0.000 0.988 114 Y HN 0.047 nan 8.280 nan 0.000 0.518 115 L N 0.243 121.442 121.223 -0.040 0.000 2.012 115 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 115 L C 2.226 179.020 176.870 -0.126 0.000 1.073 115 L CA 2.074 56.858 54.840 -0.093 0.000 0.748 115 L CB -0.582 41.502 42.059 0.043 0.000 0.891 115 L HN 0.419 nan 8.230 nan 0.000 0.431 116 I N -0.238 120.290 120.570 -0.068 0.000 2.226 116 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 116 I C 2.757 178.824 176.117 -0.085 0.000 1.100 116 I CA 1.475 62.743 61.300 -0.054 0.000 1.374 116 I CB -0.339 37.648 38.000 -0.022 0.000 1.057 116 I HN 0.397 nan 8.210 nan 0.000 0.413 117 S N 0.155 115.785 115.700 -0.118 0.000 2.423 117 S HA -0.169 4.301 4.470 -0.000 0.000 0.231 117 S C 2.015 176.511 174.600 -0.173 0.000 1.014 117 S CA 1.471 59.601 58.200 -0.117 0.000 0.965 117 S CB -0.984 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 -2.802 111.576 114.554 -0.292 0.000 3.055 118 T HA 0.382 4.732 4.350 -0.000 0.000 0.265 118 T C 1.848 176.471 174.700 -0.127 0.000 1.111 118 T CA 1.021 62.967 62.100 -0.257 0.000 1.118 118 T CB -0.765 67.886 68.868 -0.362 0.000 0.909 118 T HN 1.224 nan 8.240 nan 0.000 0.501 119 G N 1.348 110.089 108.800 -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 1.737 63.032 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 0.280 123.106 122.820 0.011 0.000 2.564 121 A HA 0.405 4.725 4.320 -0.000 0.000 0.291 121 A C -0.975 176.623 177.584 0.024 0.000 1.102 121 A CA -0.174 51.884 52.037 0.035 0.000 0.660 121 A CB 0.618 19.659 19.000 0.067 0.000 1.283 121 A HN 0.200 nan 8.150 nan 0.000 0.430 122 D N -1.240 119.183 120.400 0.039 0.000 2.469 122 D HA 0.322 4.962 4.640 -0.000 0.000 0.213 122 D C 0.034 176.331 176.300 -0.005 0.000 1.135 122 D CA 0.622 54.633 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 0.365 nan 8.370 nan 0.000 0.507 123 T N 0.109 114.649 114.554 -0.023 0.000 3.032 123 T HA 0.707 5.057 4.350 -0.000 0.000 0.312 123 T C -1.328 173.255 174.700 -0.194 0.000 1.078 123 T CA -0.785 61.210 62.100 -0.175 0.000 1.028 123 T CB 1.889 70.530 68.868 -0.378 0.000 1.091 123 T HN 0.171 nan 8.240 nan 0.000 0.457 124 A N 3.044 125.770 122.820 -0.157 0.000 2.285 124 A HA 0.722 5.042 4.320 -0.000 0.000 0.310 124 A C -1.117 176.475 177.584 0.013 0.000 1.266 124 A CA -0.607 51.439 52.037 0.014 0.000 0.832 124 A CB 0.267 19.437 19.000 0.283 0.000 1.163 124 A HN 0.862 nan 8.150 nan 0.000 0.499 125 Y N 1.320 121.656 120.300 0.060 0.000 2.313 125 Y HA 0.494 5.044 4.550 -0.000 0.000 0.332 125 Y C -0.462 175.399 175.900 -0.064 0.000 1.071 125 Y CA -0.073 58.049 58.100 0.036 0.000 1.169 125 Y CB 1.217 39.520 38.460 -0.261 0.000 1.192 125 Y HN 0.598 nan 8.280 nan 0.000 0.487 126 F N 1.372 121.425 119.950 0.173 0.000 2.493 126 F HA 0.596 5.123 4.527 -0.000 0.000 0.329 126 F C 0.404 176.237 175.800 0.056 0.000 1.126 126 F CA -1.081 56.894 58.000 -0.041 0.000 0.937 126 F CB 2.094 40.849 39.000 -0.408 0.000 1.146 126 F HN 0.504 nan 8.300 nan 0.000 0.442 127 G N 2.023 110.911 108.800 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 -1.535 173.431 174.900 0.110 0.000 1.334 127 G CA -0.696 44.483 45.100 0.130 0.000 0.954 127 G HN 0.847 nan 8.290 nan 0.000 0.500 128 A N 2.870 125.710 122.820 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 51.300 52.037 0.098 0.000 0.785 128 A CB 1.250 20.433 19.000 0.305 0.000 1.221 128 A HN 0.633 nan 8.150 nan 0.000 0.463 129 E N 1.663 121.876 120.200 0.022 0.000 2.207 129 E HA 0.512 4.862 4.350 -0.000 0.000 0.250 129 E C -0.647 175.967 176.600 0.024 0.000 0.890 129 E CA -0.570 55.800 56.400 -0.050 0.000 0.749 129 E CB 1.805 31.501 29.700 -0.006 0.000 1.193 129 E HN 0.686 nan 8.360 nan 0.000 0.423 130 A N 3.783 126.678 122.820 0.126 0.000 2.260 130 A HA 0.316 4.636 4.320 -0.000 0.000 0.314 130 A C -0.094 177.759 177.584 0.449 0.000 1.257 130 A CA -0.610 51.642 52.037 0.358 0.000 0.871 130 A CB 0.483 19.845 19.000 0.604 0.000 1.166 130 A HN 0.572 nan 8.150 nan 0.000 0.522 131 E N 0.873 121.190 120.200 0.195 0.000 2.319 131 E HA 0.605 4.955 4.350 -0.000 0.000 0.268 131 E C -0.802 175.756 176.600 -0.069 0.000 1.050 131 E CA -0.069 56.306 56.400 -0.042 0.000 0.878 131 E CB 1.176 30.778 29.700 -0.163 0.000 1.066 131 E HN 0.647 nan 8.360 nan 0.000 0.406 132 F N -1.223 118.479 119.950 -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 1.587 121.782 120.300 -0.175 0.000 2.429 133 Y HA 0.694 5.244 4.550 -0.000 0.000 0.342 133 Y C -0.314 175.385 175.900 -0.335 0.000 1.004 133 Y CA -0.921 56.967 58.100 -0.353 0.000 1.075 133 Y CB 2.056 40.271 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 -0.931 174.967 176.117 -0.365 0.000 1.001 134 I CA -0.192 60.938 61.300 -0.283 0.000 1.193 134 I CB 0.560 38.309 38.000 -0.419 0.000 1.345 134 I HN 0.423 nan 8.210 nan 0.000 0.461 135 F N 3.535 123.566 119.950 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 1.471 40.564 39.000 0.156 0.000 1.319 135 F HN 0.400 nan 8.300 nan 0.000 0.495 136 D N -0.612 120.016 120.400 0.379 0.000 2.380 136 D HA 0.069 4.709 4.640 -0.000 0.000 0.212 136 D C -0.083 176.302 176.300 0.142 0.000 1.021 136 D CA 0.818 54.939 54.000 0.202 0.000 0.884 136 D CB 0.712 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 2.588 137 S HA 0.553 5.023 4.470 -0.000 0.000 0.269 137 S C -1.238 173.398 174.600 0.060 0.000 1.157 137 S CA -0.833 57.426 58.200 0.098 0.000 0.824 137 S CB 2.784 66.025 63.200 0.067 0.000 1.126 137 S HN -0.098 nan 8.310 nan 0.000 0.464 138 V N 1.426 121.374 119.914 0.057 0.000 2.817 138 V HA 0.851 4.971 4.120 -0.000 0.000 0.303 138 V C -1.261 174.863 176.094 0.050 0.000 1.151 138 V CA 0.517 62.849 62.300 0.055 0.000 0.929 138 V CB 1.666 33.550 31.823 0.101 0.000 1.030 138 V HN 1.819 nan 8.190 nan 0.000 0.427 139 S N 6.041 121.778 115.700 0.061 0.000 2.556 139 S HA 1.014 5.484 4.470 -0.000 0.000 0.271 139 S C -1.050 173.417 174.600 -0.223 0.000 1.135 139 S CA -0.554 57.584 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 -1.348 118.313 119.950 -0.481 0.000 2.799 140 F HA 0.838 5.365 4.527 0.000 0.000 0.316 140 F C -1.903 173.514 175.800 -0.639 0.000 1.155 140 F CA -0.809 56.589 58.000 -1.004 0.000 0.916 140 F CB 0.515 39.224 39.000 -0.484 0.000 1.294 140 F HN 0.847 nan 8.300 nan 0.000 0.447 141 D N -0.341 119.849 120.400 -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 -0.533 53.450 54.000 -0.028 0.000 0.772 141 D CB 1.492 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 -0.195 115.537 115.700 0.053 0.000 2.779 142 S HA 0.689 5.159 4.470 -0.000 0.000 0.293 142 S C -1.035 173.592 174.600 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 63.653 63.200 0.026 0.000 1.021 142 S HN 0.504 nan 8.310 nan 0.000 0.485 143 R N 1.821 122.349 120.500 0.046 0.000 2.960 143 R HA 0.735 5.075 4.340 -0.000 0.000 0.249 143 R C 1.270 177.591 176.300 0.036 0.000 1.192 143 R CA -0.399 55.724 56.100 0.039 0.000 1.035 143 R CB 0.629 30.952 30.300 0.040 0.000 1.234 143 R HN 0.588 nan 8.270 nan 0.000 0.493 144 A N 0.983 123.822 122.820 0.033 0.000 1.902 144 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 144 A C 1.221 178.832 177.584 0.046 0.000 1.181 144 A CA 1.847 53.908 52.037 0.039 0.000 0.623 144 A CB -0.484 18.536 19.000 0.033 0.000 0.818 144 A HN 0.785 nan 8.150 nan 0.000 0.443 145 N N -0.872 117.845 118.700 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 53.996 53.050 0.016 0.000 0.861 145 N CB 0.536 39.031 38.487 0.013 0.000 1.005 145 N HN 0.450 nan 8.380 nan 0.000 0.507 146 G N -1.193 107.588 108.800 -0.033 0.000 2.466 146 G HA2 0.455 4.415 3.960 -0.000 0.000 0.291 146 G HA3 0.455 4.415 3.960 -0.000 0.000 0.291 146 G C -2.106 172.795 174.900 0.001 0.000 1.460 146 G CA -0.410 44.647 45.100 -0.072 0.000 0.791 146 G HN 0.194 nan 8.290 nan 0.000 0.505 147 S N -1.238 114.473 115.700 0.017 0.000 2.552 147 S HA 0.867 5.337 4.470 -0.000 0.000 0.272 147 S C -1.540 173.161 174.600 0.167 0.000 1.150 147 S CA -0.322 57.928 58.200 0.083 0.000 0.849 147 S CB 1.189 64.406 63.200 0.029 0.000 1.113 147 S HN 1.999 nan 8.310 nan 0.000 0.458 148 F N 1.748 121.703 119.950 0.009 0.000 2.773 148 F HA 0.850 5.377 4.527 -0.000 0.000 0.314 148 F C -2.009 173.869 175.800 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 0.304 120.493 120.300 -0.185 0.000 2.581 149 Y HA 0.792 5.342 4.550 -0.000 0.000 0.337 149 Y C -1.819 174.102 175.900 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 2.445 122.701 120.200 0.093 0.000 2.415 150 E HA 0.541 4.891 4.350 -0.000 0.000 0.302 150 E C -2.144 174.436 176.600 -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 31.577 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 33.038 31.823 -1.070 0.000 1.003 151 V HN 0.720 nan 8.190 nan 0.000 0.451 152 D N 1.338 121.721 120.400 -0.028 0.000 2.602 152 D HA 0.830 5.470 4.640 -0.000 0.000 0.236 152 D C -1.105 175.509 176.300 0.522 0.000 1.209 152 D CA 0.133 54.336 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 2.293 125.436 122.820 0.539 0.000 2.459 153 A HA 0.445 4.765 4.320 -0.000 0.000 0.296 153 A C 0.987 178.641 177.584 0.117 0.000 1.039 153 A CA -0.572 51.678 52.037 0.356 0.000 0.698 153 A CB 0.639 19.885 19.000 0.410 0.000 1.261 153 A HN 0.561 nan 8.150 nan 0.000 0.405 154 I N 1.432 122.048 120.570 0.077 0.000 2.145 154 I HA -0.304 3.866 4.170 -0.000 0.000 0.244 154 I C 2.300 178.362 176.117 -0.091 0.000 1.075 154 I CA 2.328 63.622 61.300 -0.010 0.000 1.332 154 I CB 0.001 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 0.957 175.409 174.600 -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 62.388 63.200 -0.100 0.000 0.779 155 S HN 0.339 nan 8.310 nan 0.000 0.487 156 G N 1.798 110.274 108.800 -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 -0.522 43.755 45.100 -1.372 0.000 0.869 156 G HN 0.671 nan 8.290 nan 0.000 0.543 157 W N 1.561 122.406 121.300 -0.758 0.000 2.480 157 W HA -0.065 4.595 4.660 0.000 0.000 0.257 157 W C 1.060 177.470 176.519 -0.182 0.000 1.235 157 W CA 0.432 57.584 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 -0.293 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 0.069 57.286 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 -0.336 0.000 2.238 159 N HA -0.026 4.714 4.740 -0.000 0.000 0.222 159 N C 1.523 176.981 175.510 -0.086 0.000 1.133 159 N CA 1.128 54.079 53.050 -0.164 0.000 0.854 159 N CB -0.030 38.303 38.487 -0.257 0.000 1.041 159 N HN 0.330 nan 8.380 nan 0.000 0.510 160 T N -3.172 111.355 114.554 -0.045 0.000 2.881 160 T HA -0.085 4.265 4.350 -0.000 0.000 0.270 160 T C 1.818 176.514 174.700 -0.007 0.000 1.068 160 T CA 1.323 63.410 62.100 -0.023 0.000 1.131 160 T CB -0.319 68.551 68.868 0.002 0.000 0.871 160 T HN 0.155 nan 8.240 nan 0.000 0.479 161 G N 0.849 109.656 108.800 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 0.846 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 1.791 179.375 177.584 -0.001 0.000 1.074 162 A CA 0.575 52.613 52.037 0.002 0.000 0.760 162 A CB 0.439 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 2.893 125.713 122.820 0.001 0.000 1.902 163 A HA 0.240 4.560 4.320 -0.000 0.000 0.217 163 A C 1.373 178.956 177.584 -0.003 0.000 1.181 163 A CA 2.043 54.080 52.037 -0.001 0.000 0.623 163 A CB -0.540 18.460 19.000 -0.001 0.000 0.818 163 A HN 1.649 nan 8.150 nan 0.000 0.443 164 T N -3.969 110.583 114.554 -0.003 0.000 2.843 164 T HA 0.539 4.889 4.350 -0.000 0.000 0.302 164 T C -0.845 173.852 174.700 -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 0.175 120.371 120.200 -0.007 0.000 2.397 165 E HA 0.468 4.818 4.350 -0.000 0.000 0.254 165 E C 1.667 178.265 176.600 -0.003 0.000 1.231 165 E CA 0.120 56.516 56.400 -0.007 0.000 0.954 165 E CB 0.426 30.119 29.700 -0.012 0.000 1.024 165 E HN 0.850 nan 8.360 nan 0.000 0.481 166 A N 1.416 124.236 122.820 0.001 0.000 1.917 166 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 166 A C 1.543 179.125 177.584 -0.004 0.000 1.182 166 A CA 2.369 54.408 52.037 0.003 0.000 0.633 166 A CB -0.550 18.457 19.000 0.011 0.000 0.819 166 A HN 0.709 nan 8.150 nan 0.000 0.448 167 D N -1.693 118.703 120.400 -0.007 0.000 2.183 167 D HA -0.054 4.586 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 40.169 38.487 -0.007 0.000 1.466 168 N HN -0.089 nan 8.380 nan 0.000 0.507 169 R N 2.004 122.517 120.500 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 0.025 0.000 0.919 170 G HN 0.399 nan 8.290 nan 0.000 0.574 171 Y N -0.749 119.543 120.300 -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 1.741 59.837 58.100 -0.008 0.000 1.887 171 Y CB -1.543 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 -0.461 119.944 120.400 0.009 0.000 2.276 172 K HA 0.186 4.506 4.320 -0.000 0.000 0.198 172 K C 0.742 177.327 176.600 -0.025 0.000 1.052 172 K CA 0.711 56.985 56.287 -0.022 0.000 0.984 172 K CB 0.328 32.780 32.500 -0.079 0.000 0.836 172 K HN 0.127 nan 8.250 nan 0.000 0.490 173 V N 2.077 121.926 119.914 -0.108 0.000 2.814 173 V HA -0.012 4.108 4.120 -0.000 0.000 0.307 173 V C 0.320 176.184 176.094 -0.382 0.000 1.089 173 V CA -0.209 61.945 62.300 -0.244 0.000 1.212 173 V CB 0.075 31.644 31.823 -0.423 0.000 0.912 173 V HN 0.213 nan 8.190 nan 0.000 0.497 174 R N 2.490 122.770 120.500 -0.366 0.000 2.280 174 R HA 0.334 4.674 4.340 -0.000 0.000 0.326 174 R C -0.291 175.685 176.300 -0.541 0.000 1.080 174 R CA -0.470 55.378 56.100 -0.420 0.000 1.002 174 R CB 0.075 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 1.604 120.453 119.070 -0.369 0.000 2.607 175 H HA 0.163 4.719 4.556 -0.000 0.000 0.367 175 H C -0.005 175.081 175.328 -0.403 0.000 1.181 175 H CA -0.101 55.760 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 1.194 121.572 120.400 -0.035 0.000 2.185 176 K HA 0.241 4.561 4.320 -0.000 0.000 0.271 176 K C 1.009 177.614 176.600 0.007 0.000 1.013 176 K CA 0.613 56.910 56.287 0.017 0.000 0.943 176 K CB 1.432 33.955 32.500 0.038 0.000 0.998 176 K HN 1.029 nan 8.250 nan 0.000 0.468 177 G N 0.728 109.567 108.800 0.065 0.000 2.561 177 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.203 177 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.203 177 G C 0.264 175.192 174.900 0.046 0.000 1.101 177 G CA -0.227 44.895 45.100 0.036 0.000 0.711 177 G HN 0.940 nan 8.290 nan 0.000 0.511 178 G N -1.322 107.483 108.800 0.010 0.000 2.761 178 G HA2 0.553 4.513 3.960 -0.000 0.000 0.296 178 G HA3 0.553 4.513 3.960 -0.000 0.000 0.296 178 G C -0.634 174.197 174.900 -0.115 0.000 1.416 178 G CA -0.278 44.824 45.100 0.004 0.000 1.105 178 G HN 0.408 nan 8.290 nan 0.000 0.565 179 Y N 1.079 121.148 120.300 -0.385 0.000 2.607 179 Y HA 0.314 4.864 4.550 -0.000 0.000 0.266 179 Y C 0.386 176.023 175.900 -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 0.864 120.881 119.950 0.112 0.000 2.761 180 F HA 0.344 4.871 4.527 -0.000 0.000 0.367 180 F C -2.060 173.764 175.800 0.041 0.000 1.386 180 F CA -3.316 54.724 58.000 0.066 0.000 1.177 180 F CB -0.659 38.370 39.000 0.049 0.000 1.092 180 F HN -0.078 nan 8.300 nan 0.000 0.517 181 P HA 0.177 nan 4.420 nan 0.000 0.269 181 P C 0.187 177.548 177.300 0.101 0.000 1.215 181 P CA 0.041 63.203 63.100 0.102 0.000 0.780 181 P CB 1.710 33.454 31.700 0.074 0.000 0.898 182 V N -0.819 119.137 119.914 0.071 0.000 3.385 182 V HA 0.555 4.675 4.120 -0.000 0.000 0.301 182 V C 0.563 176.672 176.094 0.025 0.000 1.082 182 V CA -0.756 61.571 62.300 0.045 0.000 1.085 182 V CB -0.550 31.289 31.823 0.026 0.000 1.152 182 V HN 0.795 nan 8.190 nan 0.000 0.465 183 A N 2.104 124.920 122.820 -0.007 0.000 2.466 183 A HA 0.465 4.785 4.320 -0.000 0.000 0.238 183 A C -0.622 176.896 177.584 -0.110 0.000 1.074 183 A CA -0.398 51.604 52.037 -0.058 0.000 0.774 183 A CB -0.584 18.375 19.000 -0.068 0.000 1.015 183 A HN 0.952 nan 8.150 nan 0.000 0.498 184 P HA 0.011 nan 4.420 nan 0.000 0.249 184 P C 0.271 177.473 177.300 -0.162 0.000 1.229 184 P CA 0.431 63.339 63.100 -0.321 0.000 0.788 184 P CB -0.010 31.305 31.700 -0.642 0.000 1.072 185 N N 0.428 119.140 118.700 0.020 0.000 2.166 185 N HA -0.110 4.630 4.740 -0.000 0.000 0.186 185 N C 0.708 176.270 175.510 0.086 0.000 1.019 185 N CA 0.967 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 -0.090 176.206 176.300 -0.007 0.000 1.190 186 D CA 0.072 54.114 54.000 0.070 0.000 0.867 186 D CB 0.448 41.293 40.800 0.076 0.000 1.050 186 D HN 0.190 nan 8.370 nan 0.000 0.491 187 Q N 2.932 122.689 119.800 -0.072 0.000 2.246 187 Q HA 0.022 4.362 4.340 -0.000 0.000 0.202 187 Q C -0.135 175.560 176.000 -0.509 0.000 0.883 187 Q CA 0.095 55.708 55.803 -0.315 0.000 0.952 187 Q CB 0.583 29.056 28.738 -0.442 0.000 1.078 187 Q HN 0.632 nan 8.270 nan 0.000 0.493 188 Y N -1.462 118.840 120.300 0.002 0.000 2.719 188 Y HA 0.109 4.659 4.550 -0.000 0.000 0.251 188 Y C 1.586 177.492 175.900 0.010 0.000 1.159 188 Y CA -0.303 57.801 58.100 0.006 0.000 1.166 188 Y CB 0.571 39.034 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 1.748 177.880 176.094 0.063 0.000 1.056 189 V CA 2.411 64.752 62.300 0.068 0.000 1.022 189 V CB -0.183 31.657 31.823 0.028 0.000 0.641 189 V HN 0.409 nan 8.190 nan 0.000 0.445 190 D N -0.464 119.962 120.400 0.044 0.000 2.144 190 D HA -0.115 4.525 4.640 -0.000 0.000 0.199 190 D C 2.117 178.455 176.300 0.063 0.000 0.984 190 D CA 0.953 54.978 54.000 0.041 0.000 0.834 190 D CB -0.176 40.636 40.800 0.020 0.000 0.955 190 D HN 0.325 nan 8.370 nan 0.000 0.465 191 L N 0.640 121.919 121.223 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 56.117 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 -0.277 120.298 120.500 0.126 0.000 2.096 192 R HA -0.182 4.158 4.340 -0.000 0.000 0.235 192 R C 1.753 178.108 176.300 0.092 0.000 1.127 192 R CA 1.595 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 0.467 120.912 120.400 0.075 0.000 2.144 193 D HA -0.110 4.530 4.640 -0.000 0.000 0.200 193 D C 1.666 177.999 176.300 0.056 0.000 0.978 193 D CA 1.199 55.235 54.000 0.060 0.000 0.833 193 D CB 0.015 40.843 40.800 0.047 0.000 0.961 193 D HN 0.177 nan 8.370 nan 0.000 0.470 194 K N -0.156 120.279 120.400 0.059 0.000 2.057 194 K HA -0.021 4.299 4.320 -0.000 0.000 0.206 194 K C 2.231 178.865 176.600 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 0.370 120.006 119.600 0.059 0.000 2.086 195 M HA -0.177 4.303 4.480 -0.000 0.000 0.261 195 M C 2.222 178.537 176.300 0.025 0.000 1.067 195 M CA 1.233 56.554 55.300 0.035 0.000 1.116 195 M CB -0.337 32.283 32.600 0.034 0.000 1.348 195 M HN 0.103 nan 8.290 nan 0.000 0.407 196 L N 0.189 121.443 121.223 0.051 0.000 2.046 196 L HA -0.142 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 -1.026 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 0.027 114.602 114.554 0.036 0.000 2.746 197 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 197 T C 1.717 176.427 174.700 0.017 0.000 1.039 197 T CA 1.543 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 1.123 119.830 118.700 0.010 0.000 2.188 198 N HA 0.056 4.796 4.740 -0.000 0.000 0.184 198 N C 1.859 177.373 175.510 0.006 0.000 1.018 198 N CA 0.736 53.779 53.050 -0.012 0.000 0.858 198 N CB -0.498 37.992 38.487 0.005 0.000 0.989 198 N HN 0.347 nan 8.380 nan 0.000 0.426 199 L N 0.506 121.717 121.223 -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 0.888 55.690 54.840 -0.064 0.000 0.745 199 L CB -0.364 41.502 42.059 -0.321 0.000 0.894 199 L HN 0.098 nan 8.230 nan 0.000 0.432 200 I N 0.105 120.729 120.570 0.091 0.000 2.226 200 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 200 I C 1.950 178.112 176.117 0.075 0.000 1.100 200 I CA 1.104 62.464 61.300 0.100 0.000 1.374 200 I CB -0.365 37.674 38.000 0.065 0.000 1.057 200 I HN 0.351 nan 8.210 nan 0.000 0.413 201 N N -0.006 118.723 118.700 0.048 0.000 2.459 201 N HA -0.082 4.657 4.740 -0.000 0.000 0.181 201 N C 1.432 176.955 175.510 0.022 0.000 1.046 201 N CA 0.772 53.833 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 -0.940 114.808 115.700 0.080 0.000 2.614 202 S HA 0.332 4.802 4.470 -0.000 0.000 0.230 202 S C 1.128 175.752 174.600 0.040 0.000 0.952 202 S CA 0.262 58.516 58.200 0.091 0.000 0.949 202 S CB -0.061 63.255 63.200 0.192 0.000 0.786 202 S HN 0.544 nan 8.310 nan 0.000 0.478 203 G N 0.868 109.676 108.800 0.013 0.000 2.176 203 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.253 203 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.253 203 G C 0.004 174.805 174.900 -0.165 0.000 0.979 203 G CA -0.408 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 0.512 5.039 4.527 -0.000 0.000 0.360 204 F C 1.018 176.766 175.800 -0.088 0.000 1.101 204 F CA -0.576 57.336 58.000 -0.147 0.000 1.251 204 F CB 0.671 39.551 39.000 -0.200 0.000 1.132 204 F HN -0.097 nan 8.300 nan 0.000 0.570 205 I N 5.333 125.932 120.570 0.049 0.000 2.321 205 I HA 0.222 4.392 4.170 -0.000 0.000 0.291 205 I C -0.475 175.652 176.117 0.016 0.000 0.998 205 I CA -0.499 60.806 61.300 0.008 0.000 1.227 205 I CB 1.002 38.957 38.000 -0.074 0.000 1.368 205 I HN 0.304 nan 8.210 nan 0.000 0.466 206 L N 6.930 128.204 121.223 0.085 0.000 2.319 206 L HA 0.473 4.813 4.340 -0.000 0.000 0.281 206 L C 0.383 177.393 176.870 0.233 0.000 1.005 206 L CA -0.025 54.914 54.840 0.164 0.000 0.828 206 L CB 1.902 44.050 42.059 0.148 0.000 1.227 206 L HN 0.701 nan 8.230 nan 0.000 0.415 207 E N 1.829 122.283 120.200 0.425 0.000 4.369 207 E HA 0.295 4.645 4.350 -0.000 0.000 0.215 207 E C 0.559 177.142 176.600 -0.028 0.000 1.019 207 E CA -0.704 55.784 56.400 0.147 0.000 1.158 207 E CB 1.080 30.842 29.700 0.103 0.000 1.929 207 E HN 0.345 nan 8.360 nan 0.000 0.426 208 K N 0.449 120.765 120.400 -0.141 0.000 2.101 208 K HA -0.196 4.124 4.320 -0.000 0.000 0.232 208 K C 1.368 177.816 176.600 -0.253 0.000 0.906 208 K CA 1.706 57.882 56.287 -0.185 0.000 1.044 208 K CB -0.747 31.637 32.500 -0.192 0.000 0.641 208 K HN 0.424 nan 8.250 nan 0.000 0.636 209 G N 1.670 110.188 108.800 -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 -0.649 173.745 174.900 -0.844 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 55.435 56.048 -0.316 0.000 1.261 210 H CB 0.554 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 0.330 4.886 4.556 -0.000 0.000 0.367 211 H C -0.134 175.215 175.328 0.035 0.000 1.172 211 H CA -0.988 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 0.487 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 -1.648 174.954 176.600 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 3.149 123.029 119.914 -0.057 0.000 2.925 213 V HA 0.899 5.019 4.120 -0.000 0.000 0.311 213 V C -0.712 175.293 176.094 -0.148 0.000 1.104 213 V CA -0.085 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 1.943 110.693 108.800 -0.083 0.000 2.682 214 G HA2 0.596 4.556 3.960 -0.000 0.000 0.300 214 G HA3 0.596 4.556 3.960 -0.000 0.000 0.300 214 G C -1.429 173.588 174.900 0.196 0.000 1.391 214 G CA -0.221 44.875 45.100 -0.007 0.000 0.990 214 G HN 1.031 nan 8.290 nan 0.000 0.501 215 S N 0.835 116.624 115.700 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 0.105 63.461 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 0.922 175.929 174.900 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 0.254 109.115 108.800 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 0.780 175.394 174.900 -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 0.242 119.755 119.800 -0.477 0.000 2.299 218 Q HA 0.610 4.950 4.340 -0.000 0.000 0.246 218 Q C -0.476 175.125 176.000 -0.666 0.000 0.935 218 Q CA -0.284 54.982 55.803 -0.896 0.000 0.887 218 Q CB 1.243 29.383 28.738 -0.997 0.000 1.223 218 Q HN 0.206 nan 8.270 nan 0.000 0.439 219 A N 3.063 125.308 122.820 -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 2.152 20.632 19.000 -0.865 0.000 1.281 219 A HN 0.758 nan 8.150 nan 0.000 0.416 220 E N 0.195 120.132 120.200 -0.439 0.000 2.381 220 E HA 0.525 4.875 4.350 -0.000 0.000 0.286 220 E C -2.153 174.513 176.600 0.110 0.000 0.960 220 E CA -0.401 55.949 56.400 -0.083 0.000 0.793 220 E CB 1.489 31.144 29.700 -0.075 0.000 1.225 220 E HN 0.578 nan 8.360 nan 0.000 0.420 221 I N 4.791 125.564 120.570 0.339 0.000 2.476 221 I HA 0.262 4.432 4.170 -0.000 0.000 0.281 221 I C -0.301 175.946 176.117 0.217 0.000 1.040 221 I CA -0.997 60.478 61.300 0.292 0.000 1.094 221 I CB 1.210 39.436 38.000 0.377 0.000 1.219 221 I HN 0.397 nan 8.210 nan 0.000 0.450 222 N N 6.634 125.372 118.700 0.063 0.000 2.508 222 N HA 0.467 5.207 4.740 -0.000 0.000 0.285 222 N C -1.178 174.261 175.510 -0.120 0.000 1.144 222 N CA -0.279 52.685 53.050 -0.143 0.000 0.978 222 N CB 1.819 40.218 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 0.064 175.516 175.900 -0.746 0.000 1.197 223 Y CA -1.457 56.340 58.100 -0.506 0.000 1.079 223 Y CB 0.510 38.932 38.460 -0.064 0.000 1.298 223 Y HN 0.536 nan 8.280 nan 0.000 0.477 224 Q N 1.686 121.128 119.800 -0.596 0.000 2.330 224 Q HA 0.233 4.573 4.340 -0.000 0.000 0.279 224 Q C -0.433 175.445 176.000 -0.205 0.000 1.024 224 Q CA -0.514 55.053 55.803 -0.393 0.000 0.900 224 Q CB 0.383 28.909 28.738 -0.352 0.000 1.221 224 Q HN 0.589 nan 8.270 nan 0.000 0.396 225 F N 1.944 121.865 119.950 -0.049 0.000 2.579 225 F HA 0.334 4.861 4.527 -0.000 0.000 0.311 225 F C 0.113 175.946 175.800 0.055 0.000 1.272 225 F CA -0.533 57.469 58.000 0.004 0.000 1.335 225 F CB 0.276 39.246 39.000 -0.049 0.000 1.191 225 F HN 0.520 nan 8.300 nan 0.000 0.575 226 N N -1.638 117.294 118.700 0.387 0.000 3.046 226 N HA 0.225 4.965 4.740 -0.000 0.000 0.243 226 N C -1.740 174.118 175.510 0.579 0.000 1.452 226 N CA -0.259 53.003 53.050 0.353 0.000 0.882 226 N CB 2.010 40.632 38.487 0.225 0.000 1.425 226 N HN 0.863 nan 8.380 nan 0.000 0.517 227 S N 0.528 116.514 115.700 0.477 0.000 2.572 227 S HA 0.144 4.614 4.470 -0.000 0.000 0.279 227 S C 1.930 176.682 174.600 0.253 0.000 1.341 227 S CA -0.486 57.883 58.200 0.282 0.000 1.043 227 S CB 0.662 63.930 63.200 0.114 0.000 0.887 227 S HN 0.623 nan 8.310 nan 0.000 0.516 228 L N 1.436 122.799 121.223 0.234 0.000 2.056 228 L HA -0.273 4.067 4.340 -0.000 0.000 0.237 228 L C 2.455 179.409 176.870 0.140 0.000 1.106 228 L CA 2.408 57.327 54.840 0.131 0.000 0.829 228 L CB -0.554 41.535 42.059 0.050 0.000 0.924 228 L HN 0.819 nan 8.230 nan 0.000 0.447 229 L N -0.709 120.551 121.223 0.061 0.000 1.990 229 L HA -0.297 4.043 4.340 -0.000 0.000 0.213 229 L C 2.557 179.520 176.870 0.156 0.000 1.072 229 L CA 2.063 56.950 54.840 0.078 0.000 0.755 229 L CB -1.012 41.019 42.059 -0.047 0.000 0.889 229 L HN 0.399 nan 8.230 nan 0.000 0.432 230 H N -0.359 118.814 119.070 0.171 0.000 2.491 230 H HA 0.088 4.644 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 0.980 57.102 56.048 0.124 0.000 1.309 230 H CB -0.554 29.260 29.762 0.088 0.000 1.392 230 H HN 0.551 nan 8.280 nan 0.000 0.554 231 A N 0.822 123.840 122.820 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 -0.114 122.841 122.820 0.225 0.000 1.930 232 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 232 A C 1.773 179.132 177.584 -0.375 0.000 1.175 232 A CA 1.700 53.523 52.037 -0.358 0.000 0.627 232 A CB -0.459 18.096 19.000 -0.742 0.000 0.815 232 A HN 0.451 nan 8.150 nan 0.000 0.443 233 D N 0.172 120.554 120.400 -0.030 0.000 2.144 233 D HA -0.117 4.523 4.640 -0.000 0.000 0.200 233 D C 1.164 177.484 176.300 0.033 0.000 0.978 233 D CA 1.280 55.324 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 1.953 178.406 176.300 0.255 0.000 0.984 234 D CA 0.538 54.574 54.000 0.059 0.000 0.834 234 D CB -0.184 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 0.665 120.396 119.600 0.219 0.000 2.132 235 M HA -0.126 4.354 4.480 -0.000 0.000 0.263 235 M C 1.710 178.080 176.300 0.116 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 -0.102 119.694 119.800 -0.006 0.000 2.124 236 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 236 Q C 2.344 178.384 176.000 0.067 0.000 0.977 236 Q CA 1.499 57.288 55.803 -0.024 0.000 0.850 236 Q CB -0.834 27.882 28.738 -0.036 0.000 0.901 236 Q HN 0.566 nan 8.270 nan 0.000 0.429 237 L N -0.247 121.063 121.223 0.145 0.000 2.056 237 L HA -0.212 4.128 4.340 -0.000 0.000 0.207 237 L C 2.428 179.484 176.870 0.310 0.000 1.078 237 L CA 1.445 56.430 54.840 0.242 0.000 0.749 237 L CB -0.427 41.792 42.059 0.267 0.000 0.901 237 L HN 0.219 nan 8.230 nan 0.000 0.433 238 Y N 1.022 121.418 120.300 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 -0.069 0.000 1.152 238 Y CA 2.079 60.132 58.100 -0.078 0.000 1.136 238 Y CB -0.080 38.368 38.460 -0.019 0.000 0.975 238 Y HN 0.048 nan 8.280 nan 0.000 0.498 239 K N -0.921 119.399 120.400 -0.132 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 -0.203 0.000 1.048 239 K CA 1.822 57.854 56.287 -0.425 0.000 0.928 239 K CB -0.638 31.505 32.500 -0.595 0.000 0.713 239 K HN 0.433 nan 8.250 nan 0.000 0.442 240 Y N 1.690 121.884 120.300 -0.176 0.000 2.145 240 Y HA -0.190 4.360 4.550 -0.000 0.000 0.286 240 Y C 1.851 177.691 175.900 -0.100 0.000 1.145 240 Y CA 1.340 59.363 58.100 -0.128 0.000 1.148 240 Y CB -0.159 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 -0.623 119.929 120.570 -0.029 0.000 2.315 241 I HA -0.295 3.875 4.170 -0.000 0.000 0.248 241 I C 2.017 178.021 176.117 -0.188 0.000 1.117 241 I CA 0.713 62.030 61.300 0.028 0.000 1.404 241 I CB -0.336 37.719 38.000 0.092 0.000 1.071 241 I HN 0.241 nan 8.210 nan 0.000 0.419 242 I N 1.076 121.426 120.570 -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 1.662 62.659 61.300 -0.505 0.000 1.353 242 I CB -1.165 36.292 38.000 -0.904 0.000 1.054 242 I HN 0.219 nan 8.210 nan 0.000 0.407 243 K N 0.725 120.931 120.400 -0.323 0.000 2.057 243 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 243 K C 1.762 178.174 176.600 -0.312 0.000 1.049 243 K CA 1.843 57.988 56.287 -0.237 0.000 0.931 243 K CB -0.225 32.164 32.500 -0.184 0.000 0.714 243 K HN 0.367 nan 8.250 nan 0.000 0.440 244 N N -0.568 117.742 118.700 -0.651 0.000 2.416 244 N HA -0.047 4.693 4.740 -0.000 0.000 0.177 244 N C 1.373 176.413 175.510 -0.783 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 -1.918 0.000 0.976 244 N HN 0.048 nan 8.380 nan 0.000 0.444 245 T N 0.048 114.307 114.554 -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 1.958 178.418 176.519 -0.098 0.000 1.212 247 W CA 2.030 59.294 57.345 -0.135 0.000 1.264 247 W CB -0.258 29.080 29.460 -0.205 0.000 1.142 247 W HN 0.499 nan 8.180 nan 0.000 0.512 248 Q N -0.712 119.125 119.800 0.061 0.000 2.436 248 Q HA -0.086 4.254 4.340 -0.000 0.000 0.209 248 Q C 0.697 176.694 176.000 -0.006 0.000 0.965 248 Q CA 0.672 56.501 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 -0.551 118.133 118.700 -0.028 0.000 2.401 249 N HA 0.099 4.839 4.740 -0.000 0.000 0.264 249 N C 0.166 175.641 175.510 -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 0.225 175.031 174.900 -0.156 0.000 0.994 250 G CA 0.612 45.602 45.100 -0.184 0.000 0.698 250 G HN 0.197 nan 8.290 nan 0.000 0.521 251 K N -0.871 119.452 120.400 -0.129 0.000 2.331 251 K HA 0.844 5.164 4.320 -0.000 0.000 0.238 251 K C -0.409 176.179 176.600 -0.020 0.000 1.058 251 K CA -0.241 56.031 56.287 -0.025 0.000 0.871 251 K CB 1.524 34.067 32.500 0.071 0.000 1.292 251 K HN 0.269 nan 8.250 nan 0.000 0.470 252 T N -0.154 114.474 114.554 0.123 0.000 3.011 252 T HA 0.424 4.774 4.350 -0.000 0.000 0.303 252 T C -1.314 173.543 174.700 0.263 0.000 0.997 252 T CA -0.547 61.704 62.100 0.252 0.000 1.007 252 T CB 0.850 69.886 68.868 0.281 0.000 1.017 252 T HN 0.134 nan 8.240 nan 0.000 0.443 253 V N 4.084 124.126 119.914 0.213 0.000 2.612 253 V HA 0.794 4.914 4.120 -0.000 0.000 0.301 253 V C 0.515 176.730 176.094 0.201 0.000 1.046 253 V CA -0.520 61.868 62.300 0.146 0.000 0.946 253 V CB 1.927 33.724 31.823 -0.043 0.000 1.003 253 V HN 0.988 nan 8.190 nan 0.000 0.459 254 T N 3.106 117.787 114.554 0.211 0.000 2.881 254 T HA 0.523 4.873 4.350 -0.000 0.000 0.290 254 T C -0.317 174.479 174.700 0.159 0.000 1.000 254 T CA -0.252 61.996 62.100 0.247 0.000 0.978 254 T CB 0.710 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 3.820 123.876 119.950 0.176 0.000 2.664 255 F HA 0.347 4.874 4.527 -0.000 0.000 0.303 255 F C 1.341 177.233 175.800 0.153 0.000 1.092 255 F CA -0.669 57.442 58.000 0.184 0.000 1.305 255 F CB 0.250 39.331 39.000 0.136 0.000 1.054 255 F HN 0.531 nan 8.300 nan 0.000 0.565 256 M N -0.054 119.700 119.600 0.258 0.000 2.249 256 M HA 0.186 4.666 4.480 -0.000 0.000 0.340 256 M C -1.995 174.395 176.300 0.150 0.000 1.166 256 M CA -1.260 54.135 55.300 0.159 0.000 1.115 256 M CB 0.283 32.927 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 -0.239 177.101 177.300 0.067 0.000 1.153 257 P CA 1.769 64.914 63.100 0.074 0.000 0.858 257 P CB 0.121 31.833 31.700 0.020 0.000 0.789 258 K N -1.472 118.951 120.400 0.039 0.000 2.814 258 K HA 0.205 4.525 4.320 -0.000 0.000 0.205 258 K C -2.240 174.347 176.600 -0.021 0.000 1.093 258 K CA -1.663 54.637 56.287 0.022 0.000 1.035 258 K CB 0.549 33.061 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 0.713 32.419 31.700 0.011 0.000 0.829 260 L N -0.044 121.124 121.223 -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 -1.308 53.517 54.840 -0.025 0.000 0.820 260 L CB 1.627 43.648 42.059 -0.064 0.000 1.247 260 L HN -0.188 nan 8.230 nan 0.000 0.416 261 F N 2.982 122.951 119.950 0.032 0.000 2.421 261 F HA 0.566 5.093 4.527 -0.000 0.000 0.358 261 F C 0.949 176.860 175.800 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 -0.694 174.343 174.900 0.230 0.000 0.993 262 G CA -0.015 45.013 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 -0.222 175.977 176.300 -0.168 0.000 1.209 263 D CA -0.615 53.512 54.000 0.213 0.000 0.848 263 D CB 0.961 42.048 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 0.137 4.877 4.740 -0.000 0.000 0.252 264 N C 0.265 175.731 175.510 -0.073 0.000 1.241 264 N CA 0.303 53.172 53.050 -0.301 0.000 0.861 264 N CB 0.509 38.959 38.487 -0.062 0.000 1.075 264 N HN 0.384 nan 8.380 nan 0.000 0.461 265 G N 1.213 109.912 108.800 -0.169 0.000 2.580 265 G HA2 0.251 4.210 3.960 -0.000 0.000 0.278 265 G HA3 0.251 4.210 3.960 -0.000 0.000 0.278 265 G C -0.943 173.988 174.900 0.052 0.000 1.212 265 G CA -0.424 44.673 45.100 -0.005 0.000 0.939 265 G HN 0.520 nan 8.290 nan 0.000 0.513 266 S N -0.816 114.937 115.700 0.087 0.000 2.456 266 S HA 0.679 5.149 4.470 -0.000 0.000 0.316 266 S C 0.424 175.053 174.600 0.048 0.000 1.089 266 S CA -0.333 57.897 58.200 0.050 0.000 1.101 266 S CB 1.418 64.677 63.200 0.099 0.000 0.995 266 S HN 0.970 nan 8.310 nan 0.000 0.468 267 G N 1.441 110.235 108.800 -0.010 0.000 2.735 267 G HA2 0.704 4.664 3.960 -0.000 0.000 0.301 267 G HA3 0.704 4.664 3.960 -0.000 0.000 0.301 267 G C -1.098 173.785 174.900 -0.028 0.000 1.279 267 G CA -0.768 44.327 45.100 -0.009 0.000 1.019 267 G HN 0.608 nan 8.290 nan 0.000 0.497 268 M N 1.542 121.164 119.600 0.036 0.000 1.980 268 M HA 0.327 4.807 4.480 -0.000 0.000 0.282 268 M C -1.056 175.346 176.300 0.169 0.000 0.878 268 M CA -0.497 54.863 55.300 0.099 0.000 0.900 268 M CB 0.320 33.040 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 -0.519 55.569 56.048 0.066 0.000 1.479 269 H CB 0.488 30.294 29.762 0.072 0.000 1.493 269 H HN 0.617 nan 8.280 nan 0.000 0.534 270 C N 5.353 124.781 119.300 0.213 0.000 2.271 270 C HA 0.173 4.633 4.460 -0.000 0.000 0.323 270 C C 0.354 175.361 174.990 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 0.234 56.221 56.048 -0.102 0.000 1.383 271 H CB 1.154 30.877 29.762 -0.065 0.000 1.450 271 H HN 0.677 nan 8.280 nan 0.000 0.505 272 Q N 1.347 120.963 119.800 -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 31.284 28.738 -0.805 0.000 1.391 272 Q HN 0.730 nan 8.270 nan 0.000 0.428 273 S N 0.782 116.282 115.700 -0.334 0.000 2.556 273 S HA 0.546 5.016 4.470 -0.000 0.000 0.280 273 S C -1.698 172.942 174.600 0.068 0.000 1.141 273 S CA -0.830 57.293 58.200 -0.127 0.000 0.883 273 S CB 0.678 63.925 63.200 0.077 0.000 1.103 273 S HN 0.522 nan 8.310 nan 0.000 0.453 274 L N 2.215 123.487 121.223 0.080 0.000 2.322 274 L HA 0.733 5.073 4.340 -0.000 0.000 0.279 274 L C -1.023 176.020 176.870 0.288 0.000 1.036 274 L CA -0.534 54.410 54.840 0.174 0.000 0.807 274 L CB 1.123 43.239 42.059 0.096 0.000 1.226 274 L HN 0.731 nan 8.230 nan 0.000 0.433 275 W N 1.892 123.170 121.300 -0.035 0.000 2.962 275 W HA 0.653 5.313 4.660 -0.000 0.000 0.341 275 W C -0.495 176.021 176.519 -0.004 0.000 1.155 275 W CA -0.784 56.568 57.345 0.012 0.000 1.165 275 W CB 1.706 31.223 29.460 0.095 0.000 1.435 275 W HN 0.204 nan 8.180 nan 0.000 0.546 276 K N 1.679 122.207 120.400 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 1.847 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 -1.440 107.507 108.800 0.246 0.000 2.148 278 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.254 278 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.254 278 G C 0.305 175.459 174.900 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 0.273 123.248 122.820 0.259 0.000 2.374 279 A HA 0.921 5.241 4.320 -0.000 0.000 0.317 279 A C -2.386 174.906 177.584 -0.487 0.000 1.094 279 A CA -1.482 50.514 52.037 -0.069 0.000 0.765 279 A CB 2.234 21.195 19.000 -0.065 0.000 1.268 279 A HN 0.150 nan 8.150 nan 0.000 0.438 280 P HA 0.236 nan 4.420 nan 0.000 0.271 280 P C -0.433 176.522 177.300 -0.575 0.000 1.218 280 P CA -0.003 62.279 63.100 -1.363 0.000 0.780 280 P CB 1.076 32.057 31.700 -1.198 0.000 0.901 281 L N 1.818 122.780 121.223 -0.434 0.000 2.858 281 L HA 0.229 4.569 4.340 -0.000 0.000 0.251 281 L C 2.009 178.794 176.870 -0.140 0.000 1.149 281 L CA 0.699 55.421 54.840 -0.197 0.000 0.955 281 L CB -0.460 41.533 42.059 -0.109 0.000 1.289 281 L HN 0.257 nan 8.230 nan 0.000 0.542 282 M N -1.717 117.786 119.600 -0.161 0.000 2.510 282 M HA 0.101 4.581 4.480 -0.000 0.000 0.256 282 M C 0.330 176.608 176.300 -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 32.251 32.600 -0.102 0.000 1.375 282 M HN 0.059 nan 8.290 nan 0.000 0.477 283 Y N 1.518 121.720 120.300 -0.163 0.000 2.307 283 Y HA 0.337 4.887 4.550 -0.000 0.000 0.324 283 Y C -0.632 175.207 175.900 -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 -0.647 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 0.518 120.297 120.200 -0.700 0.000 2.130 285 E HA -0.159 4.191 4.350 -0.000 0.000 0.196 285 E C 1.213 177.681 176.600 -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 -1.079 113.368 114.554 -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 0.105 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 0.836 176.730 175.900 -0.009 0.000 1.055 287 Y CA -0.758 57.328 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 3.819 126.168 122.820 -0.785 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 -2.409 16.136 19.000 -0.759 0.000 1.057 288 A HN 2.548 nan 8.150 nan 0.000 0.673 289 G N -2.553 106.108 108.800 -0.230 0.000 2.176 289 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.252 289 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.252 289 G C -0.033 174.698 174.900 -0.282 0.000 1.024 289 G CA 0.529 45.457 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 1.351 178.140 176.870 -0.136 0.000 1.070 290 L CA -0.285 54.490 54.840 -0.109 0.000 0.805 290 L CB 1.524 43.578 42.059 -0.008 0.000 1.174 290 L HN 0.404 nan 8.230 nan 0.000 0.434 291 S N 0.274 115.893 115.700 -0.135 0.000 2.634 291 S HA 0.128 4.598 4.470 -0.000 0.000 0.261 291 S C 0.480 174.996 174.600 -0.140 0.000 1.271 291 S CA -0.604 57.518 58.200 -0.131 0.000 0.985 291 S CB 1.093 64.230 63.200 -0.105 0.000 0.968 291 S HN 0.610 nan 8.310 nan 0.000 0.568 292 D N 0.878 121.192 120.400 -0.144 0.000 2.144 292 D HA -0.004 4.636 4.640 -0.000 0.000 0.200 292 D C 1.981 178.119 176.300 -0.270 0.000 0.978 292 D CA 1.667 55.516 54.000 -0.252 0.000 0.833 292 D CB -0.804 39.920 40.800 -0.126 0.000 0.961 292 D HN 0.667 nan 8.370 nan 0.000 0.470 293 T N 0.209 114.723 114.554 -0.065 0.000 2.708 293 T HA -0.148 4.202 4.350 -0.000 0.000 0.266 293 T C 2.016 176.738 174.700 0.035 0.000 1.037 293 T CA 1.557 63.682 62.100 0.042 0.000 1.146 293 T CB -0.405 68.485 68.868 0.036 0.000 0.865 293 T HN 0.196 nan 8.240 nan 0.000 0.435 294 A N 1.525 124.317 122.820 -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 1.635 53.632 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 0.374 nan 8.150 nan 0.000 0.443 295 R N -1.428 118.981 120.500 -0.153 0.000 2.096 295 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 295 R C 2.011 178.211 176.300 -0.166 0.000 1.127 295 R CA 1.546 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 -1.199 117.854 119.070 -0.028 0.000 2.423 296 H HA -0.143 4.413 4.556 -0.000 0.000 0.297 296 H C 1.590 176.922 175.328 0.005 0.000 1.075 296 H CA 1.296 57.330 56.048 -0.023 0.000 1.342 296 H CB -0.538 29.220 29.762 -0.006 0.000 1.395 296 H HN 0.330 nan 8.280 nan 0.000 0.530 297 Y N 1.093 121.408 120.300 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 1.263 59.354 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 -0.321 120.319 120.570 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 0.535 109.285 108.800 -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 0.003 121.142 121.223 -0.140 0.000 2.012 301 L HA -0.055 4.285 4.340 -0.000 0.000 0.210 301 L C 2.936 179.714 176.870 -0.153 0.000 1.073 301 L CA 0.837 55.538 54.840 -0.231 0.000 0.748 301 L CB -0.451 41.391 42.059 -0.362 0.000 0.891 301 L HN 0.184 nan 8.230 nan 0.000 0.431 302 L N -1.239 119.936 121.223 -0.080 0.000 2.093 302 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 302 L C 2.677 179.537 176.870 -0.016 0.000 1.085 302 L CA 1.098 55.936 54.840 -0.003 0.000 0.755 302 L CB -0.755 41.322 42.059 0.030 0.000 0.904 302 L HN 0.340 nan 8.230 nan 0.000 0.435 303 H N -0.569 118.393 119.070 -0.179 0.000 2.357 303 H HA -0.124 4.432 4.556 -0.000 0.000 0.301 303 H C 2.102 177.222 175.328 -0.347 0.000 1.082 303 H CA 1.634 57.509 56.048 -0.288 0.000 1.342 303 H CB 0.085 29.584 29.762 -0.438 0.000 1.389 303 H HN 0.251 nan 8.280 nan 0.000 0.511 304 H N -0.406 118.436 119.070 -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 0.628 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 0.016 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 1.799 179.186 177.300 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 -2.086 113.714 115.700 0.167 0.000 2.499 307 S HA 0.067 4.537 4.470 -0.000 0.000 0.225 307 S C 1.880 176.650 174.600 0.283 0.000 1.050 307 S CA -0.129 58.203 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 0.622 122.038 121.223 0.321 0.000 2.079 308 L HA -0.047 4.293 4.340 -0.000 0.000 0.210 308 L C 2.032 179.131 176.870 0.383 0.000 1.081 308 L CA 1.254 56.319 54.840 0.375 0.000 0.752 308 L CB -0.435 41.818 42.059 0.323 0.000 0.896 308 L HN 0.322 nan 8.230 nan 0.000 0.433 309 L N -0.143 121.284 121.223 0.340 0.000 2.353 309 L HA -0.137 4.203 4.340 -0.000 0.000 0.220 309 L C 2.612 179.663 176.870 0.302 0.000 1.133 309 L CA 1.526 56.561 54.840 0.326 0.000 0.798 309 L CB -1.020 41.231 42.059 0.320 0.000 0.922 309 L HN 0.224 nan 8.230 nan 0.000 0.445 310 A N -1.938 121.023 122.820 0.234 0.000 2.067 310 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 310 A C 1.923 179.567 177.584 0.100 0.000 1.158 310 A CA 1.360 53.480 52.037 0.138 0.000 0.661 310 A CB -0.539 18.454 19.000 -0.011 0.000 0.801 310 A HN 0.413 nan 8.150 nan 0.000 0.452 311 F N -2.883 117.237 119.950 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 0.830 58.936 58.000 0.176 0.000 1.305 311 F CB 0.292 39.250 39.000 -0.070 0.000 1.086 311 F HN 0.067 nan 8.300 nan 0.000 0.599 312 T N -0.623 114.178 114.554 0.412 0.000 3.035 312 T HA 0.104 4.454 4.350 -0.000 0.000 0.259 312 T C 0.647 175.481 174.700 0.225 0.000 1.078 312 T CA 0.890 63.195 62.100 0.342 0.000 1.132 312 T CB -0.060 69.058 68.868 0.416 0.000 0.900 312 T HN 0.047 nan 8.240 nan 0.000 0.480 313 N N 1.342 120.163 118.700 0.201 0.000 2.711 313 N HA 0.171 4.911 4.740 -0.000 0.000 0.263 313 N C -2.634 172.974 175.510 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 40.399 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 0.220 177.611 177.300 0.152 0.000 1.241 314 P CA 0.584 63.841 63.100 0.261 0.000 0.781 314 P CB 0.037 31.988 31.700 0.417 0.000 1.088 315 T N -4.871 109.773 114.554 0.149 0.000 2.930 315 T HA 0.352 4.702 4.350 -0.000 0.000 0.290 315 T C 1.155 175.972 174.700 0.196 0.000 1.052 315 T CA -0.697 61.471 62.100 0.114 0.000 1.017 315 T CB 1.456 70.362 68.868 0.064 0.000 1.137 315 T HN -0.290 nan 8.240 nan 0.000 0.511 316 V N 1.609 121.603 119.914 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 2.071 64.468 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 -0.069 118.674 118.700 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 1.260 54.325 53.050 0.026 0.000 0.888 317 N CB 0.092 38.564 38.487 -0.026 0.000 0.965 317 N HN 0.431 nan 8.380 nan 0.000 0.438 318 S N -0.088 115.596 115.700 -0.026 0.000 2.400 318 S HA -0.134 4.336 4.470 -0.000 0.000 0.232 318 S C 0.967 175.334 174.600 -0.388 0.000 1.025 318 S CA 1.040 59.100 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 1.024 121.351 120.300 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 58.239 58.100 0.047 0.000 1.295 319 Y CB 0.120 38.606 38.460 0.042 0.000 1.059 319 Y HN 0.039 nan 8.280 nan 0.000 0.514 320 K N -0.092 120.370 120.400 0.103 0.000 2.334 320 K HA 0.095 4.415 4.320 -0.000 0.000 0.195 320 K C 1.888 178.532 176.600 0.073 0.000 1.045 320 K CA 0.309 56.654 56.287 0.098 0.000 1.004 320 K CB 0.260 32.805 32.500 0.074 0.000 0.837 320 K HN 0.330 nan 8.250 nan 0.000 0.510 321 R N 0.364 120.878 120.500 0.023 0.000 2.087 321 R HA 0.080 4.420 4.340 -0.000 0.000 0.216 321 R C 0.194 176.504 176.300 0.018 0.000 1.114 321 R CA 0.243 56.343 56.100 0.001 0.000 1.002 321 R CB 0.144 30.429 30.300 -0.025 0.000 0.903 321 R HN -0.105 nan 8.270 nan 0.000 0.445 322 L N 2.423 123.640 121.223 -0.009 0.000 2.384 322 L HA 0.273 4.613 4.340 -0.000 0.000 0.258 322 L C -0.833 176.100 176.870 0.104 0.000 1.266 322 L CA 0.373 55.227 54.840 0.024 0.000 1.162 322 L CB 0.473 42.504 42.059 -0.047 0.000 1.375 322 L HN -0.007 nan 8.230 nan 0.000 0.420 323 V N 3.250 123.225 119.914 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 0.413 nan 4.420 nan 0.000 0.258 324 P C 0.283 177.607 177.300 0.040 0.000 1.187 324 P CA 1.437 64.566 63.100 0.049 0.000 0.767 324 P CB 0.335 32.064 31.700 0.049 0.000 0.770 325 G N 2.297 111.093 108.800 -0.006 0.000 2.307 325 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.077 325 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.077 325 G C -0.553 174.277 174.900 -0.116 0.000 0.867 325 G CA -0.530 44.541 45.100 -0.048 0.000 1.246 325 G HN 0.275 nan 8.290 nan 0.000 0.489 326 Y N 3.134 123.380 120.300 -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 1.043 59.086 58.100 -0.094 0.000 1.283 326 Y CB -1.128 37.298 38.460 -0.057 0.000 1.229 326 Y HN 0.477 nan 8.280 nan 0.000 0.476 327 E N -1.295 118.887 120.200 -0.030 0.000 2.257 327 E HA -0.198 4.152 4.350 -0.000 0.000 0.217 327 E C 0.041 176.654 176.600 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 28.559 29.700 -0.043 0.000 1.185 327 E HN 0.505 nan 8.360 nan 0.000 0.377 328 A N 1.320 124.164 122.820 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 0.401 177.723 177.300 0.038 0.000 1.729 329 P CA 0.420 63.531 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 -3.566 117.039 120.570 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 -0.141 61.208 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 3.471 122.222 118.700 0.084 0.000 2.406 331 N HA 0.303 5.043 4.740 -0.000 0.000 0.251 331 N C -0.165 175.412 175.510 0.112 0.000 1.069 331 N CA -0.086 53.017 53.050 0.088 0.000 0.947 331 N CB 2.005 40.535 38.487 0.072 0.000 1.111 331 N HN 0.321 nan 8.380 nan 0.000 0.497 332 L N 3.047 124.338 121.223 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 54.661 54.840 0.129 0.000 1.206 332 L CB -0.850 41.274 42.059 0.109 0.000 1.463 332 L HN 0.267 nan 8.230 nan 0.000 0.437 333 V N -2.116 117.888 119.914 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 -1.142 61.264 62.300 0.176 0.000 1.043 333 V CB 1.729 33.612 31.823 0.100 0.000 1.068 333 V HN 0.298 nan 8.190 nan 0.000 0.439 334 Y N 0.421 120.758 120.300 0.061 0.000 2.496 334 Y HA 0.937 5.487 4.550 -0.000 0.000 0.331 334 Y C 0.147 176.109 175.900 0.104 0.000 1.140 334 Y CA -0.030 58.122 58.100 0.087 0.000 1.166 334 Y CB 1.925 40.445 38.460 0.100 0.000 1.249 334 Y HN 1.117 nan 8.280 nan 0.000 0.479 335 S N 0.438 116.216 115.700 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 1.798 65.022 63.200 0.040 0.000 1.119 335 S HN 0.900 nan 8.310 nan 0.000 0.470 336 Q N -0.272 119.573 119.800 0.075 0.000 2.322 336 Q HA 0.319 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 55.426 55.803 0.031 0.000 0.951 336 Q CB 0.314 29.041 28.738 -0.018 0.000 1.114 336 Q HN 0.372 nan 8.270 nan 0.000 0.523 337 R N 0.934 121.457 120.500 0.038 0.000 2.056 337 R HA 0.139 4.479 4.340 -0.000 0.000 0.215 337 R C 0.327 176.647 176.300 0.033 0.000 1.205 337 R CA 0.402 56.522 56.100 0.033 0.000 1.020 337 R CB -0.816 29.504 30.300 0.034 0.000 0.911 337 R HN 0.149 nan 8.270 nan 0.000 0.451 338 N N 1.872 120.592 118.700 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 -0.678 115.029 115.700 0.012 0.000 2.605 340 S HA 0.270 4.740 4.470 -0.000 0.000 0.217 340 S C 0.633 175.253 174.600 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 63.815 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 1.306 178.943 177.584 0.088 0.000 1.165 341 A CA -0.661 51.419 52.037 0.073 0.000 0.821 341 A CB 0.048 19.097 19.000 0.081 0.000 1.102 341 A HN 0.432 nan 8.150 nan 0.000 0.500 342 C N 1.424 120.810 119.300 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 -0.902 27.046 27.740 0.346 0.000 2.029 342 C HN 0.558 nan 8.230 nan 0.000 0.478 343 V N 0.818 120.891 119.914 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 61.998 62.300 0.239 0.000 0.871 343 V CB 1.556 33.511 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 -1.721 174.606 176.300 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 32.017 30.300 -0.009 0.000 1.180 344 R HN 0.604 nan 8.270 nan 0.000 0.450 345 I N 6.128 126.741 120.570 0.071 0.000 2.306 345 I HA 0.307 4.477 4.170 -0.000 0.000 0.288 345 I C -2.119 174.013 176.117 0.024 0.000 1.036 345 I CA -2.484 58.843 61.300 0.045 0.000 1.221 345 I CB 1.435 39.466 38.000 0.051 0.000 1.385 345 I HN 0.459 nan 8.210 nan 0.000 0.472 346 P HA 0.107 nan 4.420 nan 0.000 0.265 346 P C -0.169 177.147 177.300 0.027 0.000 1.193 346 P CA 0.021 63.155 63.100 0.057 0.000 0.765 346 P CB 0.400 32.169 31.700 0.115 0.000 0.823 347 I N 3.181 123.763 120.570 0.020 0.000 2.389 347 I HA 0.015 4.185 4.170 -0.000 0.000 0.295 347 I C 1.242 177.364 176.117 0.008 0.000 1.117 347 I CA 0.553 61.856 61.300 0.004 0.000 1.317 347 I CB 0.083 38.084 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 0.907 175.597 174.700 -0.017 0.000 1.005 348 T CA 0.057 62.154 62.100 -0.006 0.000 0.906 348 T CB 0.628 69.490 68.868 -0.010 0.000 1.082 348 T HN 0.825 nan 8.240 nan 0.000 0.531 349 G N 2.347 111.147 108.800 -0.001 0.000 2.499 349 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.232 349 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.232 349 G C -0.042 174.865 174.900 0.011 0.000 1.251 349 G CA -0.262 44.838 45.100 -0.001 0.000 0.917 349 G HN 1.355 nan 8.290 nan 0.000 0.580 350 S N 1.776 117.454 115.700 -0.036 0.000 2.642 350 S HA 0.697 5.167 4.470 -0.000 0.000 0.309 350 S C -1.334 173.020 174.600 -0.410 0.000 1.125 350 S CA -0.058 58.090 58.200 -0.087 0.000 1.055 350 S CB 2.261 65.452 63.200 -0.014 0.000 1.157 350 S HN 0.765 nan 8.310 nan 0.000 0.513 351 P HA 0.237 nan 4.420 nan 0.000 0.411 351 P C 0.666 177.776 177.300 -0.316 0.000 1.133 351 P CA -0.057 62.641 63.100 -0.669 0.000 1.549 351 P CB 0.575 31.989 31.700 -0.477 0.000 1.380 352 K N 0.495 120.772 120.400 -0.206 0.000 2.365 352 K HA 0.171 4.491 4.320 -0.000 0.000 0.199 352 K C 1.776 178.429 176.600 0.088 0.000 1.045 352 K CA 1.194 57.480 56.287 -0.001 0.000 0.962 352 K CB -0.146 32.449 32.500 0.158 0.000 0.759 352 K HN 0.035 nan 8.250 nan 0.000 0.469 353 A N 1.112 123.913 122.820 -0.031 0.000 2.252 353 A HA 0.036 4.356 4.320 -0.000 0.000 0.213 353 A C 0.625 178.198 177.584 -0.018 0.000 1.188 353 A CA -0.065 51.959 52.037 -0.021 0.000 0.863 353 A CB 0.165 19.140 19.000 -0.042 0.000 0.893 353 A HN -0.040 nan 8.150 nan 0.000 0.495 354 K N 2.097 122.484 120.400 -0.023 0.000 2.416 354 K HA 0.273 4.593 4.320 -0.000 0.000 0.283 354 K C 0.256 176.858 176.600 0.003 0.000 1.037 354 K CA 0.215 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 2.610 123.108 120.500 -0.003 0.000 2.728 355 R HA 0.481 4.821 4.340 -0.000 0.000 0.274 355 R C -1.497 174.776 176.300 -0.044 0.000 1.030 355 R CA -1.121 54.956 56.100 -0.039 0.000 0.876 355 R CB 0.189 30.479 30.300 -0.016 0.000 1.259 355 R HN 0.345 nan 8.270 nan 0.000 0.468 356 L N -1.615 119.539 121.223 -0.115 0.000 2.334 356 L HA 0.661 5.001 4.340 -0.000 0.000 0.273 356 L C -0.463 176.323 176.870 -0.140 0.000 1.013 356 L CA -0.525 54.255 54.840 -0.100 0.000 0.816 356 L CB 1.828 43.810 42.059 -0.129 0.000 1.278 356 L HN 0.817 nan 8.230 nan 0.000 0.431 357 E N 2.678 122.790 120.200 -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 55.655 56.400 -0.297 0.000 0.748 357 E CB 1.015 30.361 29.700 -0.590 0.000 1.140 357 E HN 0.747 nan 8.360 nan 0.000 0.417 358 F N 5.320 125.200 119.950 -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 0.475 39.532 39.000 0.095 0.000 1.186 358 F HN 0.561 nan 8.300 nan 0.000 0.526 359 R N 1.847 122.268 120.500 -0.131 0.000 2.210 359 R HA -0.037 4.303 4.340 -0.000 0.000 0.203 359 R C 2.038 178.230 176.300 -0.180 0.000 1.010 359 R CA 0.777 56.755 56.100 -0.204 0.000 1.008 359 R CB -0.004 30.122 30.300 -0.291 0.000 0.923 359 R HN 0.527 nan 8.270 nan 0.000 0.469 360 S N 1.097 116.494 115.700 -0.505 0.000 2.382 360 S HA -0.006 4.464 4.470 -0.000 0.000 0.228 360 S C -1.736 172.693 174.600 -0.284 0.000 1.027 360 S CA 0.618 58.569 58.200 -0.415 0.000 0.991 360 S CB -0.743 62.136 63.200 -0.535 0.000 0.823 360 S HN 0.189 nan 8.310 nan 0.000 0.469 361 P HA 0.159 nan 4.420 nan 0.000 0.270 361 P C -0.590 176.732 177.300 0.037 0.000 1.227 361 P CA 0.154 63.225 63.100 -0.048 0.000 0.788 361 P CB 0.347 32.098 31.700 0.085 0.000 0.926 362 D N -2.450 117.998 120.400 0.080 0.000 2.592 362 D HA 0.333 4.973 4.640 -0.000 0.000 0.263 362 D C -0.674 175.715 176.300 0.149 0.000 1.132 362 D CA -0.765 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 0.805 175.493 174.600 0.146 0.000 1.019 363 S CA -0.162 58.142 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 0.929 175.600 174.600 0.119 0.000 0.958 364 S CA 0.067 58.339 58.200 0.120 0.000 0.920 364 S CB 0.167 63.425 63.200 0.098 0.000 0.776 364 S HN 0.610 nan 8.310 nan 0.000 0.517 365 G N 1.158 110.039 108.800 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 1.446 120.267 118.700 0.202 0.000 2.476 366 N HA 0.336 5.076 4.740 -0.000 0.000 0.257 366 N C -1.598 173.864 175.510 -0.080 0.000 0.970 366 N CA -1.947 51.165 53.050 0.102 0.000 0.938 366 N CB 2.626 41.240 38.487 0.212 0.000 1.144 366 N HN 0.005 nan 8.380 nan 0.000 0.500 367 P HA -0.114 nan 4.420 nan 0.000 0.220 367 P C 0.798 177.549 177.300 -0.915 0.000 1.148 367 P CA 1.165 63.782 63.100 -0.806 0.000 0.803 367 P CB 0.204 31.331 31.700 -0.956 0.000 0.782 368 Y N 0.212 120.277 120.300 -0.392 0.000 2.163 368 Y HA -0.106 4.444 4.550 -0.000 0.000 0.288 368 Y C 2.766 178.514 175.900 -0.255 0.000 1.136 368 Y CA 0.866 58.791 58.100 -0.291 0.000 1.147 368 Y CB -1.202 37.144 38.460 -0.191 0.000 0.987 368 Y HN -0.208 nan 8.280 nan 0.000 0.509 369 L N -0.896 120.283 121.223 -0.072 0.000 2.109 369 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 369 L C 2.694 179.533 176.870 -0.051 0.000 1.086 369 L CA 0.848 55.591 54.840 -0.161 0.000 0.760 369 L CB -0.876 41.039 42.059 -0.241 0.000 0.910 369 L HN 0.222 nan 8.230 nan 0.000 0.437 370 A N 0.374 123.205 122.820 0.017 0.000 1.858 370 A HA -0.184 4.136 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 1.374 53.528 52.037 0.195 0.000 0.617 370 A CB -0.900 18.223 19.000 0.204 0.000 0.827 370 A HN 0.318 nan 8.150 nan 0.000 0.443 371 F N 0.365 120.283 119.950 -0.054 0.000 2.134 371 F HA -0.190 4.337 4.527 0.000 0.000 0.299 371 F C 2.927 178.610 175.800 -0.194 0.000 1.097 371 F CA 0.874 58.682 58.000 -0.320 0.000 1.264 371 F CB -0.269 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 59.357 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 1.292 124.203 122.820 0.152 0.000 1.933 373 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 373 A C 2.141 179.810 177.584 0.143 0.000 1.175 373 A CA 1.430 53.444 52.037 -0.039 0.000 0.628 373 A CB -0.590 18.318 19.000 -0.153 0.000 0.814 373 A HN 0.474 nan 8.150 nan 0.000 0.444 374 M N -0.931 118.828 119.600 0.266 0.000 2.132 374 M HA -0.067 4.413 4.480 -0.000 0.000 0.263 374 M C 2.241 178.692 176.300 0.252 0.000 1.065 374 M CA 1.264 56.748 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 0.171 121.608 121.223 0.357 0.000 2.017 375 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 375 L C 2.463 179.395 176.870 0.104 0.000 1.073 375 L CA 1.412 56.436 54.840 0.307 0.000 0.745 375 L CB -0.223 42.057 42.059 0.369 0.000 0.894 375 L HN 0.369 nan 8.230 nan 0.000 0.432 376 M N -0.524 119.152 119.600 0.127 0.000 2.159 376 M HA -0.162 4.318 4.480 -0.000 0.000 0.263 376 M C 2.449 178.829 176.300 0.133 0.000 1.063 376 M CA 1.795 57.158 55.300 0.105 0.000 1.110 376 M CB -1.632 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 0.207 123.096 122.820 0.115 0.000 1.898 377 A HA 0.034 4.354 4.320 -0.000 0.000 0.216 377 A C 2.476 179.961 177.584 -0.165 0.000 1.181 377 A CA 1.894 53.914 52.037 -0.029 0.000 0.620 377 A CB -1.383 17.591 19.000 -0.043 0.000 0.819 377 A HN 0.502 nan 8.150 nan 0.000 0.442 378 G N -0.285 108.228 108.800 -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 1.533 176.114 174.900 -0.531 0.000 1.162 378 G CA 0.938 45.385 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 2.093 379 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 379 L C 2.461 179.353 176.870 0.037 0.000 1.085 379 L CA 1.401 56.234 54.840 -0.011 0.000 0.755 379 L CB -0.313 41.827 42.059 0.136 0.000 0.904 379 L HN 0.221 nan 8.230 nan 0.000 0.435 380 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 1.186 55.245 54.000 0.097 0.000 0.841 380 D CB 0.099 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 0.406 45.488 45.100 -0.029 0.000 0.784 381 G HN 0.323 nan 8.290 nan 0.000 0.538 382 I N 0.101 120.672 120.570 0.002 0.000 2.233 382 I HA -0.087 4.083 4.170 -0.000 0.000 0.243 382 I C 2.785 178.861 176.117 -0.067 0.000 1.093 382 I CA 0.965 62.279 61.300 0.022 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 -0.031 0.000 2.057 383 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 383 K C 1.208 177.764 176.600 -0.074 0.000 1.049 383 K CA 1.143 57.411 56.287 -0.031 0.000 0.931 383 K CB -0.153 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 1.096 119.742 118.700 -0.090 0.000 2.268 384 N HA 0.021 4.761 4.740 -0.000 0.000 0.204 384 N C -0.681 174.702 175.510 -0.212 0.000 1.124 384 N CA 0.176 53.156 53.050 -0.117 0.000 0.838 384 N CB 0.608 39.046 38.487 -0.081 0.000 0.994 384 N HN 0.086 nan 8.380 nan 0.000 0.489 385 K N 0.853 121.035 120.400 -0.363 0.000 3.078 385 K HA -0.177 4.143 4.320 -0.000 0.000 0.261 385 K C -0.316 176.021 176.600 -0.439 0.000 0.947 385 K CA 0.419 56.241 56.287 -0.776 0.000 0.702 385 K CB -1.508 30.642 32.500 -0.583 0.000 1.318 385 K HN 0.374 nan 8.250 nan 0.000 0.473 386 I N 1.941 122.372 120.570 -0.232 0.000 2.662 386 I HA -0.061 4.109 4.170 -0.000 0.000 0.285 386 I C 0.986 177.127 176.117 0.040 0.000 1.161 386 I CA 0.436 61.666 61.300 -0.117 0.000 1.415 386 I CB 0.292 38.197 38.000 -0.158 0.000 1.385 386 I HN 0.070 nan 8.210 nan 0.000 0.552 387 E N 8.789 129.001 120.200 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 54.700 56.400 0.056 0.000 0.817 387 E CB 0.965 30.695 29.700 0.049 0.000 1.080 387 E HN 0.373 nan 8.360 nan 0.000 0.397 388 P HA 0.034 nan 4.420 nan 0.000 0.275 388 P C -0.212 177.139 177.300 0.085 0.000 1.228 388 P CA -0.360 62.742 63.100 0.003 0.000 0.786 388 P CB 0.809 32.431 31.700 -0.131 0.000 0.927 389 Q N 1.575 121.429 119.800 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 -0.725 55.125 55.803 0.077 0.000 0.922 389 Q CB 0.040 28.811 28.738 0.054 0.000 1.288 389 Q HN 0.505 nan 8.270 nan 0.000 0.484 390 A N 3.051 125.884 122.820 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 -0.076 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 0.251 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 31.534 31.700 -1.484 0.000 0.923 392 V N 2.348 122.122 119.914 -0.234 0.000 2.443 392 V HA 0.171 4.290 4.120 -0.000 0.000 0.293 392 V C 0.488 176.550 176.094 -0.054 0.000 1.021 392 V CA -0.115 62.117 62.300 -0.113 0.000 0.848 392 V CB 1.494 33.286 31.823 -0.051 0.000 0.998 392 V HN 0.502 nan 8.190 nan 0.000 0.424 393 D N 2.074 122.454 120.400 -0.032 0.000 2.379 393 D HA 0.117 4.757 4.640 -0.000 0.000 0.208 393 D C 0.657 176.965 176.300 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 1.657 122.059 120.400 0.003 0.000 2.295 394 K HA 0.023 4.343 4.320 -0.000 0.000 0.270 394 K C 0.232 176.847 176.600 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 3.028 123.449 120.400 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 0.657 41.496 40.800 0.065 0.000 1.136 395 D HN 0.418 nan 8.370 nan 0.000 0.499 396 L N 4.436 125.708 121.223 0.083 0.000 2.191 396 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 396 L C 2.156 179.120 176.870 0.157 0.000 1.103 396 L CA 0.814 55.709 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 1.515 121.819 120.300 0.007 0.000 2.089 397 Y HA -0.201 4.349 4.550 -0.000 0.000 0.282 397 Y C 1.556 177.457 175.900 0.001 0.000 1.139 397 Y CA 0.795 58.897 58.100 0.004 0.000 1.123 397 Y CB 0.254 38.712 38.460 -0.003 0.000 0.980 397 Y HN 0.224 nan 8.280 nan 0.000 0.493 398 E N 1.860 122.061 120.200 0.002 0.000 1.924 398 E HA 0.231 4.581 4.350 -0.000 0.000 0.261 398 E C -1.598 174.986 176.600 -0.025 0.000 1.088 398 E CA -0.136 56.202 56.400 -0.103 0.000 0.909 398 E CB 0.627 30.244 29.700 -0.139 0.000 1.112 398 E HN 0.227 nan 8.360 nan 0.000 0.425 399 L N 3.663 124.883 121.223 -0.005 0.000 2.408 399 L HA 0.393 4.732 4.340 -0.000 0.000 0.268 399 L C -2.522 174.348 176.870 0.000 0.000 0.986 399 L CA -2.229 52.615 54.840 0.006 0.000 0.820 399 L CB 2.160 44.236 42.059 0.028 0.000 1.303 399 L HN 0.226 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 -0.844 62.254 63.100 -0.003 0.000 0.767 400 P CB 0.279 31.977 31.700 -0.004 0.000 0.770 401 P HA -0.244 nan 4.420 nan 0.000 0.221 401 P C 1.421 178.731 177.300 0.015 0.000 1.153 401 P CA 1.572 64.680 63.100 0.014 0.000 0.858 401 P CB 0.060 31.766 31.700 0.011 0.000 0.783 402 E N -0.681 119.525 120.200 0.010 0.000 2.170 402 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 402 E C 1.909 178.516 176.600 0.011 0.000 0.981 402 E CA 0.605 57.011 56.400 0.010 0.000 0.830 402 E CB -0.026 29.678 29.700 0.007 0.000 0.775 402 E HN 0.299 nan 8.360 nan 0.000 0.470 403 E N -0.357 119.849 120.200 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 0.565 123.397 122.820 0.021 0.000 2.123 404 A HA 0.208 4.528 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 0.855 52.911 52.037 0.031 0.000 0.728 404 A CB -0.119 18.905 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 -0.726 114.989 115.700 0.024 0.000 2.575 406 S HA 0.263 4.733 4.470 -0.000 0.000 0.215 406 S C 0.327 174.944 174.600 0.029 0.000 0.966 406 S CA -0.237 57.977 58.200 0.023 0.000 0.911 406 S CB -0.177 63.032 63.200 0.015 0.000 0.780 406 S HN 0.212 nan 8.310 nan 0.000 0.514 407 I N 3.625 124.216 120.570 0.035 0.000 2.306 407 I HA 0.450 4.620 4.170 -0.000 0.000 0.288 407 I C -2.695 173.452 176.117 0.051 0.000 1.036 407 I CA -2.787 58.539 61.300 0.044 0.000 1.221 407 I CB 0.346 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 -0.432 176.911 177.300 0.070 0.000 1.216 408 P CA -0.292 62.844 63.100 0.059 0.000 0.776 408 P CB 0.723 32.459 31.700 0.059 0.000 0.881 409 Q N 0.568 120.411 119.800 0.071 0.000 2.248 409 Q HA 0.389 4.729 4.340 -0.000 0.000 0.263 409 Q C 0.115 176.173 176.000 0.095 0.000 1.007 409 Q CA -0.495 55.357 55.803 0.083 0.000 0.877 409 Q CB 1.095 29.878 28.738 0.077 0.000 1.315 409 Q HN 0.482 nan 8.270 nan 0.000 0.454 410 T N -1.551 113.073 114.554 0.117 0.000 2.868 410 T HA 0.449 4.799 4.350 -0.000 0.000 0.292 410 T C -2.236 172.550 174.700 0.143 0.000 1.028 410 T CA -1.478 60.708 62.100 0.143 0.000 1.059 410 T CB 0.154 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 0.898 178.281 177.300 0.139 0.000 1.215 411 P CA -0.323 62.837 63.100 0.099 0.000 0.780 411 P CB 0.354 32.090 31.700 0.061 0.000 0.898 412 T N -2.458 112.128 114.554 0.053 0.000 3.105 412 T HA 0.274 4.624 4.350 -0.000 0.000 0.253 412 T C 0.293 174.923 174.700 -0.116 0.000 1.047 412 T CA 0.004 62.161 62.100 0.095 0.000 0.944 412 T CB -0.131 68.786 68.868 0.082 0.000 1.016 412 T HN 0.311 nan 8.240 nan 0.000 0.544 413 Q N -0.169 119.338 119.800 -0.489 0.000 2.377 413 Q HA 0.571 4.911 4.340 -0.000 0.000 0.279 413 Q C 0.210 175.605 176.000 -1.007 0.000 1.049 413 Q CA -0.763 54.636 55.803 -0.673 0.000 0.825 413 Q CB 2.060 30.637 28.738 -0.268 0.000 1.401 413 Q HN 0.087 nan 8.270 nan 0.000 0.404 414 L N 1.687 122.386 121.223 -0.874 0.000 2.046 414 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 414 L C 1.687 178.438 176.870 -0.198 0.000 1.077 414 L CA 2.761 57.357 54.840 -0.406 0.000 0.747 414 L CB -0.556 41.480 42.059 -0.038 0.000 0.896 414 L HN 0.862 nan 8.230 nan 0.000 0.432 415 S N -1.577 114.022 115.700 -0.169 0.000 2.400 415 S HA -0.199 4.271 4.470 -0.000 0.000 0.232 415 S C 1.696 176.247 174.600 -0.080 0.000 1.025 415 S CA 1.228 59.371 58.200 -0.096 0.000 0.993 415 S CB -0.750 62.404 63.200 -0.077 0.000 0.808 415 S HN 0.513 nan 8.310 nan 0.000 0.478 416 D N 1.878 122.206 120.400 -0.120 0.000 2.077 416 D HA -0.070 4.570 4.640 -0.000 0.000 0.196 416 D C 2.399 178.682 176.300 -0.029 0.000 0.986 416 D CA 1.773 55.729 54.000 -0.074 0.000 0.829 416 D CB -0.809 39.931 40.800 -0.101 0.000 0.983 416 D HN 0.490 nan 8.370 nan 0.000 0.453 417 V N -0.427 119.466 119.914 -0.034 0.000 2.490 417 V HA -0.162 3.958 4.120 -0.000 0.000 0.250 417 V C 2.179 178.310 176.094 0.063 0.000 1.061 417 V CA 1.042 63.376 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 0.057 nan 8.190 nan 0.000 0.461 418 I N 1.062 121.650 120.570 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 1.707 63.027 61.300 0.034 0.000 1.417 418 I CB -1.243 36.757 38.000 0.001 0.000 1.078 418 I HN 0.342 nan 8.210 nan 0.000 0.421 419 D N 0.706 121.124 120.400 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 40.705 40.800 0.021 0.000 0.961 419 D HN 0.193 nan 8.370 nan 0.000 0.460 420 R N 0.261 120.802 120.500 0.068 0.000 2.092 420 R HA -0.048 4.292 4.340 -0.000 0.000 0.231 420 R C 2.284 178.665 176.300 0.135 0.000 1.119 420 R CA 0.241 56.395 56.100 0.089 0.000 0.970 420 R CB -1.009 29.340 30.300 0.083 0.000 0.864 420 R HN 0.253 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 -0.611 119.694 120.200 0.175 0.000 2.110 422 E HA -0.222 4.128 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 1.137 57.658 56.400 0.202 0.000 0.804 422 E CB -0.128 29.640 29.700 0.113 0.000 0.745 422 E HN 0.623 nan 8.360 nan 0.000 0.458 423 A N 0.309 123.238 122.820 0.182 0.000 1.970 423 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 423 A C 0.684 178.317 177.584 0.081 0.000 1.170 423 A CA 1.189 53.295 52.037 0.115 0.000 0.645 423 A CB 0.151 19.199 19.000 0.081 0.000 0.816 423 A HN 0.310 nan 8.150 nan 0.000 0.447 424 D N -1.195 119.286 120.400 0.136 0.000 2.336 424 D HA 0.278 4.918 4.640 -0.000 0.000 0.248 424 D C -0.159 176.268 176.300 0.212 0.000 1.326 424 D CA -0.471 53.592 54.000 0.106 0.000 0.973 424 D CB 0.335 41.218 40.800 0.138 0.000 1.255 424 D HN 0.419 nan 8.370 nan 0.000 0.558 425 H N 1.794 120.916 119.070 0.086 0.000 3.124 425 H HA 0.266 4.822 4.556 -0.000 0.000 0.250 425 H C 0.364 175.579 175.328 -0.188 0.000 1.184 425 H CA -0.246 55.748 56.048 -0.089 0.000 1.013 425 H CB 0.197 29.894 29.762 -0.109 0.000 1.891 425 H HN 0.206 nan 8.280 nan 0.000 0.687 426 E N 1.704 121.825 120.200 -0.132 0.000 2.153 426 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 426 E C 1.769 178.326 176.600 -0.072 0.000 0.988 426 E CA 1.609 57.953 56.400 -0.092 0.000 0.811 426 E CB -0.413 29.262 29.700 -0.042 0.000 0.746 426 E HN 0.777 nan 8.360 nan 0.000 0.466 427 Y N -1.501 118.697 120.300 -0.171 0.000 2.333 427 Y HA -0.095 4.455 4.550 -0.000 0.000 0.290 427 Y C 1.579 177.331 175.900 -0.247 0.000 1.144 427 Y CA 0.387 58.351 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 1.134 121.808 121.223 -0.915 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 -3.595 110.829 114.554 -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 61.795 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 0.280 4.630 4.350 -0.000 0.000 0.261 430 E C 1.477 177.748 176.600 -0.548 0.000 0.987 430 E CA 0.936 57.163 56.400 -0.288 0.000 0.926 430 E CB 0.297 29.839 29.700 -0.263 0.000 0.934 430 E HN 0.540 nan 8.360 nan 0.000 0.452 431 G N 2.746 111.352 108.800 -0.324 0.000 2.186 431 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.266 431 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.266 431 G C 0.955 175.758 174.900 -0.162 0.000 0.982 431 G CA 0.730 45.704 45.100 -0.211 0.000 0.670 431 G HN 1.219 nan 8.290 nan 0.000 0.533 432 G N -2.361 106.341 108.800 -0.163 0.000 2.153 432 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.252 432 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.252 432 G C 1.348 176.163 174.900 -0.141 0.000 0.994 432 G CA 1.190 46.222 45.100 -0.114 0.000 0.698 432 G HN 1.466 nan 8.290 nan 0.000 0.521 433 V N -1.102 118.699 119.914 -0.188 0.000 2.255 433 V HA 0.088 4.208 4.120 -0.000 0.000 0.247 433 V C 1.489 177.434 176.094 -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 -0.626 57.216 58.000 -0.263 0.000 0.965 434 F CB 1.755 40.557 39.000 -0.330 0.000 1.192 434 F HN -0.038 nan 8.300 nan 0.000 0.476 435 T N -1.668 112.896 114.554 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 1.363 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 1.548 54.622 53.050 0.039 0.000 0.862 436 N CB -0.471 38.076 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 1.993 178.320 176.300 0.045 0.000 0.994 437 D CA 0.700 54.717 54.000 0.029 0.000 0.828 437 D CB -0.198 40.610 40.800 0.012 0.000 0.963 437 D HN 0.074 nan 8.370 nan 0.000 0.450 438 L N 0.353 121.591 121.223 0.025 0.000 2.042 438 L HA -0.050 4.290 4.340 -0.000 0.000 0.210 438 L C 2.230 179.201 176.870 0.168 0.000 1.076 438 L CA 1.579 56.455 54.840 0.061 0.000 0.749 438 L CB -0.614 41.436 42.059 -0.016 0.000 0.893 438 L HN 0.271 nan 8.230 nan 0.000 0.432 439 I N -0.557 120.088 120.570 0.126 0.000 2.226 439 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 439 I C 2.351 178.529 176.117 0.101 0.000 1.100 439 I CA 1.491 62.858 61.300 0.113 0.000 1.374 439 I CB -0.334 37.577 38.000 -0.149 0.000 1.057 439 I HN 0.364 nan 8.210 nan 0.000 0.413 440 E N 0.074 120.305 120.200 0.053 0.000 2.106 440 E HA -0.152 4.198 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 1.608 58.050 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 1.705 123.069 121.300 0.106 0.000 2.355 442 W HA -0.106 4.554 4.660 0.000 0.000 0.309 442 W C 1.833 178.399 176.519 0.077 0.000 1.206 442 W CA 0.947 58.344 57.345 0.086 0.000 1.284 442 W CB -0.465 29.035 29.460 0.067 0.000 1.145 442 W HN 0.230 nan 8.180 nan 0.000 0.502 443 I N 0.660 121.364 120.570 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 1.667 63.017 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 0.455 116.204 115.700 0.082 0.000 2.368 444 S HA -0.167 4.303 4.470 -0.000 0.000 0.224 444 S C 1.867 176.488 174.600 0.034 0.000 1.029 444 S CA 1.186 59.419 58.200 0.056 0.000 0.988 444 S CB -0.436 62.814 63.200 0.083 0.000 0.838 444 S HN 0.383 nan 8.310 nan 0.000 0.462 445 F N 2.816 122.722 119.950 -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 1.472 59.399 58.000 -0.123 0.000 1.214 445 F CB -0.088 38.822 39.000 -0.150 0.000 0.978 445 F HN -0.015 nan 8.300 nan 0.000 0.474 446 K N 0.425 120.804 120.400 -0.036 0.000 2.057 446 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 446 K C 2.173 178.694 176.600 -0.131 0.000 1.049 446 K CA 1.465 57.670 56.287 -0.137 0.000 0.931 446 K CB -0.591 31.765 32.500 -0.240 0.000 0.714 446 K HN 0.360 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 2.274 178.512 176.300 -0.102 0.000 1.126 447 R CA 1.390 57.442 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 0.344 nan 8.270 nan 0.000 0.435 448 E N -0.110 120.012 120.200 -0.131 0.000 2.122 448 E HA -0.033 4.317 4.350 -0.000 0.000 0.190 448 E C 1.358 177.832 176.600 -0.209 0.000 0.977 448 E CA 0.628 56.939 56.400 -0.147 0.000 0.820 448 E CB 0.165 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 0.420 118.917 118.700 -0.337 0.000 2.356 449 N HA 0.006 4.746 4.740 -0.000 0.000 0.178 449 N C 0.484 175.837 175.510 -0.262 0.000 1.075 449 N CA 0.562 53.375 53.050 -0.395 0.000 0.889 449 N CB 0.611 38.611 38.487 -0.812 0.000 0.999 449 N HN 0.198 nan 8.380 nan 0.000 0.464 450 E N 0.062 120.143 120.200 -0.198 0.000 2.676 450 E HA 0.060 4.410 4.350 -0.000 0.000 0.222 450 E C 0.432 176.981 176.600 -0.085 0.000 0.968 450 E CA -0.192 56.136 56.400 -0.121 0.000 1.090 450 E CB 0.889 30.534 29.700 -0.092 0.000 1.066 450 E HN 0.071 nan 8.360 nan 0.000 0.496 451 E N 1.067 121.231 120.200 -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 2.499 58.870 56.400 -0.048 0.000 1.712 451 E CB -1.257 28.411 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 1.798 179.078 177.300 -0.033 0.000 1.153 452 P CA 1.862 64.933 63.100 -0.049 0.000 0.858 452 P CB -0.014 31.643 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 2.068 64.359 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 0.786 119.487 118.700 0.002 0.000 2.223 454 N HA -0.150 4.590 4.740 -0.000 0.000 0.185 454 N C 1.641 177.162 175.510 0.018 0.000 1.016 454 N CA 1.788 54.845 53.050 0.011 0.000 0.863 454 N CB -0.276 38.208 38.487 -0.006 0.000 0.983 454 N HN 0.688 nan 8.380 nan 0.000 0.429 455 I N -2.979 117.598 120.570 0.011 0.000 3.251 455 I HA 0.126 4.296 4.170 -0.000 0.000 0.277 455 I C -0.085 176.055 176.117 0.037 0.000 1.268 455 I CA 0.241 61.551 61.300 0.017 0.000 1.449 455 I CB -0.041 37.962 38.000 0.005 0.000 1.083 455 I HN -0.094 nan 8.210 nan 0.000 0.464 456 R N 2.723 123.250 120.500 0.045 0.000 2.221 456 R HA 0.424 4.764 4.340 -0.000 0.000 0.327 456 R C -2.290 174.081 176.300 0.118 0.000 1.033 456 R CA -1.772 54.370 56.100 0.070 0.000 0.887 456 R CB 0.391 30.718 30.300 0.045 0.000 1.057 456 R HN 0.062 nan 8.270 nan 0.000 0.455 457 P HA -0.087 nan 4.420 nan 0.000 0.265 457 P C -0.816 176.673 177.300 0.314 0.000 1.193 457 P CA 0.196 63.447 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 4.280 123.484 119.070 0.223 0.000 2.525 458 H HA 0.175 4.731 4.556 -0.000 0.000 0.339 458 H C -1.451 174.072 175.328 0.325 0.000 1.109 458 H CA -1.717 54.459 56.048 0.213 0.000 1.352 458 H CB 0.964 30.824 29.762 0.163 0.000 1.461 458 H HN 0.326 nan 8.280 nan 0.000 0.533 459 P HA -0.222 nan 4.420 nan 0.000 0.216 459 P C 0.727 178.324 177.300 0.494 0.000 1.150 459 P CA 1.243 64.533 63.100 0.318 0.000 0.843 459 P CB -0.044 31.713 31.700 0.096 0.000 0.787 460 Y N 0.653 121.266 120.300 0.522 0.000 2.497 460 Y HA -0.136 4.414 4.550 -0.000 0.000 0.292 460 Y C 1.932 177.889 175.900 0.096 0.000 1.137 460 Y CA 1.224 59.459 58.100 0.226 0.000 1.285 460 Y CB -0.536 37.959 38.460 0.058 0.000 0.991 460 Y HN 0.068 nan 8.280 nan 0.000 0.556 461 E N -1.285 119.047 120.200 0.222 0.000 2.268 461 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 461 E C 1.601 178.132 176.600 -0.115 0.000 0.995 461 E CA 0.932 57.361 56.400 0.048 0.000 0.836 461 E CB -0.250 29.558 29.700 0.181 0.000 0.763 461 E HN 0.475 nan 8.360 nan 0.000 0.491 462 F N 0.525 120.496 119.950 0.036 0.000 2.234 462 F HA -0.012 4.515 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 0.717 58.754 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 -0.179 122.599 122.820 -0.070 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 -2.234 118.630 121.223 -0.598 0.000 2.072 464 L HA -0.005 4.335 4.340 -0.000 0.000 0.205 464 L C 1.577 178.046 176.870 -0.669 0.000 1.079 464 L CA 1.770 56.133 54.840 -0.796 0.000 0.752 464 L CB -0.692 40.569 42.059 -1.330 0.000 0.906 464 L HN 0.555 nan 8.230 nan 0.000 0.436 465 Y N -4.560 115.678 120.300 -0.103 0.000 2.527 465 Y HA 0.106 4.656 4.550 -0.000 0.000 0.247 465 Y C 1.751 177.602 175.900 -0.080 0.000 1.138 465 Y CA -1.095 56.944 58.100 -0.103 0.000 1.228 465 Y CB -0.928 37.439 38.460 -0.155 0.000 1.252 465 Y HN 0.043 nan 8.280 nan 0.000 0.531 466 Y N 1.787 122.076 120.300 -0.018 0.000 2.256 466 Y HA -0.236 4.314 4.550 -0.000 0.000 0.288 466 Y C 1.128 177.042 175.900 0.023 0.000 1.155 466 Y CA 1.931 60.037 58.100 0.011 0.000 1.203 466 Y CB 0.058 38.571 38.460 0.087 0.000 0.980 466 Y HN 0.036 nan 8.280 nan 0.000 0.530 467 D N 0.007 120.494 120.400 0.145 0.000 2.340 467 D HA 0.017 4.657 4.640 -0.000 0.000 0.220 467 D C 1.020 177.331 176.300 0.019 0.000 1.039 467 D CA 0.716 54.766 54.000 0.083 0.000 0.866 467 D CB -0.715 40.145 40.800 0.101 0.000 0.913 467 D HN 0.262 nan 8.370 nan 0.000 0.523 501 S N 1.237 116.931 115.700 -0.009 0.000 2.589 501 S HA 0.425 4.895 4.470 -0.000 0.000 0.265 501 S C -0.742 173.853 174.600 -0.008 0.000 1.342 501 S CA -0.213 57.982 58.200 -0.010 0.000 1.005 501 S CB 1.978 65.170 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 1.319 64.416 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 1.363 110.087 108.800 -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 46.664 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 -0.315 0.000 1.955 504 N HA -0.218 4.522 4.740 -0.000 0.000 0.154 504 N C 0.922 176.113 175.510 -0.532 0.000 0.736 504 N CA 2.509 55.355 53.050 -0.339 0.000 0.847 504 N CB -0.268 38.118 38.487 -0.169 0.000 0.914 504 N HN 0.909 nan 8.380 nan 0.000 1.115 602 E N 0.690 120.912 120.200 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 0.449 30.149 29.700 0.001 0.000 1.191 602 E HN 0.209 nan 8.360 nan 0.000 0.557 603 K N 0.000 120.377 120.400 -0.038 0.000 2.780 603 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 603 K CA 0.000 56.251 56.287 -0.060 0.000 0.838 603 K CB 0.000 32.452 32.500 -0.079 0.000 1.064 603 K HN 0.000 nan 8.250 nan 0.000 0.543