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_K DATA FIRST_RESID 1 DATA SEQUENCE TPDDVFKLAK DEKVEYVDVR FCDLPGIMQH FTIPASAFDK SVFDDGLAFD DATA SEQUENCE GSSIRGFQSI HESDMLLLPD PETARIDPFR AAKTLNINFF VHDPFTLEPY DATA SEQUENCE SRDPRNIARK AENYLISTGI ADTAYFGAEA EFYIFDSVSF DSRANGSFYE DATA SEQUENCE VDAISGWWNT GAATEADNRG YKVRHKGGYF PVAPNDQYVD LRDKMLTNLI DATA SEQUENCE NSGFILEKGH HEVGSGGQAE INYQFNSLLH AADDMQLYKY IIKNTAWQNG DATA SEQUENCE KTVTFMPKPL FGDNGSGMHC HQSLWKDGAP LMYDETYAGL SDTARHYIGG DATA SEQUENCE LLHHAPSLLA FTNPTVNSYK RLVPGYEAPI NLVYSQRNRS ACVRIPITGS DATA SEQUENCE PKAKRLEFRS PDSSGNPYLA FSAMLMAGLD GIKNKIEPQA PVDKDLYELP DATA SEQUENCE PEEAASIPQT PTQLSDVIDR LEADHEYLTE GGVFTNDLIE TWISFKRENE DATA SEQUENCE EPVNIRPHPY EFALYYDVXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXG DATA SEQUENCE SPGNIXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE TEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.526 174.700 -0.290 0.000 1.109 1 T CA 0.000 62.009 62.100 -0.152 0.000 1.349 1 T CB 0.000 68.797 68.868 -0.118 0.000 0.612 2 P HA -0.087 nan 4.420 nan 0.000 0.218 2 P C 1.025 177.838 177.300 -0.810 0.000 1.148 2 P CA 1.094 63.535 63.100 -1.097 0.000 0.822 2 P CB 0.159 31.032 31.700 -1.377 0.000 0.784 3 D N -0.880 119.332 120.400 -0.314 0.000 2.178 3 D HA -0.133 4.506 4.640 -0.000 0.000 0.202 3 D C 1.388 177.655 176.300 -0.054 0.000 0.974 3 D CA 1.017 54.997 54.000 -0.033 0.000 0.841 3 D CB -0.476 40.324 40.800 0.001 0.000 0.953 3 D HN 0.201 nan 8.370 nan 0.000 0.478 4 D N 0.404 120.732 120.400 -0.120 0.000 2.117 4 D HA -0.094 4.546 4.640 -0.000 0.000 0.197 4 D C 2.339 178.598 176.300 -0.070 0.000 0.987 4 D CA 0.419 54.374 54.000 -0.074 0.000 0.829 4 D CB -0.087 40.665 40.800 -0.081 0.000 0.961 4 D HN 0.091 nan 8.370 nan 0.000 0.460 5 V N 0.635 120.454 119.914 -0.159 0.000 2.358 5 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 5 V C 2.232 178.333 176.094 0.011 0.000 1.047 5 V CA 1.288 63.529 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 0.134 nan 8.190 nan 0.000 0.452 6 F N 0.341 120.349 119.950 0.097 0.000 2.171 6 F HA -0.149 4.378 4.527 -0.000 0.000 0.300 6 F C 2.534 178.371 175.800 0.061 0.000 1.090 6 F CA 1.707 59.762 58.000 0.092 0.000 1.293 6 F CB -0.226 38.766 39.000 -0.014 0.000 1.013 6 F HN 0.046 nan 8.300 nan 0.000 0.486 7 K N 1.234 121.748 120.400 0.189 0.000 2.025 7 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 7 K C 2.194 178.847 176.600 0.087 0.000 1.049 7 K CA 1.084 57.437 56.287 0.109 0.000 0.933 7 K CB -0.496 32.038 32.500 0.057 0.000 0.714 7 K HN 0.305 nan 8.250 nan 0.000 0.438 8 L N 0.897 122.161 121.223 0.068 0.000 2.013 8 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 8 L C 2.503 179.412 176.870 0.066 0.000 1.073 8 L CA 1.807 56.675 54.840 0.045 0.000 0.753 8 L CB -0.595 41.478 42.059 0.023 0.000 0.890 8 L HN 0.351 nan 8.230 nan 0.000 0.432 9 A N -0.335 122.558 122.820 0.122 0.000 1.902 9 A HA -0.290 4.030 4.320 -0.000 0.000 0.217 9 A C 2.365 180.015 177.584 0.109 0.000 1.181 9 A CA 2.096 54.216 52.037 0.139 0.000 0.623 9 A CB -0.498 18.667 19.000 0.275 0.000 0.818 9 A HN 0.437 nan 8.150 nan 0.000 0.443 10 K N -0.410 120.060 120.400 0.117 0.000 2.025 10 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 10 K C 1.376 178.003 176.600 0.045 0.000 1.049 10 K CA 1.643 57.975 56.287 0.076 0.000 0.933 10 K CB -0.206 32.338 32.500 0.073 0.000 0.714 10 K HN 0.491 nan 8.250 nan 0.000 0.438 11 D N 0.881 121.306 120.400 0.041 0.000 2.144 11 D HA -0.148 4.492 4.640 -0.000 0.000 0.200 11 D C 1.477 177.786 176.300 0.016 0.000 0.978 11 D CA 0.933 54.948 54.000 0.024 0.000 0.833 11 D CB -0.179 40.633 40.800 0.020 0.000 0.961 11 D HN 0.263 nan 8.370 nan 0.000 0.470 12 E N 0.625 120.835 120.200 0.018 0.000 2.511 12 E HA -0.027 4.323 4.350 -0.000 0.000 0.196 12 E C 0.148 176.749 176.600 0.003 0.000 1.066 12 E CA 0.045 56.449 56.400 0.007 0.000 0.871 12 E CB 0.040 29.742 29.700 0.004 0.000 0.863 12 E HN 0.368 nan 8.360 nan 0.000 0.520 13 K N 0.119 120.524 120.400 0.008 0.000 3.096 13 K HA -0.146 4.174 4.320 -0.000 0.000 0.266 13 K C -0.367 176.222 176.600 -0.019 0.000 1.043 13 K CA 0.087 56.373 56.287 -0.003 0.000 0.758 13 K CB -1.878 30.616 32.500 -0.009 0.000 1.260 13 K HN -0.056 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 1.145 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 3.787 123.882 120.200 -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 -0.389 0.000 0.950 15 E CB 0.427 29.802 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 -0.802 175.063 175.900 -0.058 0.000 1.019 16 Y CA -1.474 56.622 58.100 -0.007 0.000 1.032 16 Y CB 2.595 41.054 38.460 -0.002 0.000 1.284 16 Y HN -0.257 nan 8.280 nan 0.000 0.466 17 V N 1.631 121.597 119.914 0.087 0.000 2.444 17 V HA 0.215 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 33.288 31.823 -0.345 0.000 0.992 17 V HN 0.681 nan 8.190 nan 0.000 0.426 18 D N 3.473 123.790 120.400 -0.138 0.000 2.317 18 D HA 0.376 5.016 4.640 -0.000 0.000 0.234 18 D C -0.388 175.757 176.300 -0.257 0.000 1.112 18 D CA -0.037 53.865 54.000 -0.163 0.000 0.840 18 D CB 1.592 42.345 40.800 -0.078 0.000 1.078 18 D HN 0.278 nan 8.370 nan 0.000 0.486 19 V N 5.820 125.417 119.914 -0.528 0.000 2.389 19 V HA 0.316 4.435 4.120 -0.000 0.000 0.264 19 V C 0.599 176.363 176.094 -0.549 0.000 1.049 19 V CA -0.243 61.571 62.300 -0.810 0.000 0.932 19 V CB 0.278 31.066 31.823 -1.725 0.000 1.011 19 V HN 0.416 nan 8.190 nan 0.000 0.475 20 R N 5.107 125.493 120.500 -0.190 0.000 2.589 20 R HA 0.820 5.160 4.340 -0.000 0.000 0.293 20 R C -0.995 175.363 176.300 0.096 0.000 0.963 20 R CA -0.484 55.537 56.100 -0.132 0.000 0.905 20 R CB 2.159 32.356 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 0.517 5.044 4.527 -0.000 0.000 0.308 21 F C -0.878 174.922 175.800 0.001 0.000 1.108 21 F CA -1.405 56.593 58.000 -0.003 0.000 0.957 21 F CB 0.765 39.819 39.000 0.089 0.000 1.309 21 F HN 0.430 nan 8.300 nan 0.000 0.446 22 C N 3.369 122.743 119.300 0.122 0.000 2.388 22 C HA 0.557 5.017 4.460 -0.000 0.000 0.362 22 C C -0.117 174.964 174.990 0.152 0.000 1.266 22 C CA -0.308 58.742 59.018 0.054 0.000 2.028 22 C CB -0.307 27.452 27.740 0.031 0.000 2.440 22 C HN 0.961 nan 8.230 nan 0.000 0.547 23 D N 3.922 124.309 120.400 -0.022 0.000 2.451 23 D HA 0.062 4.702 4.640 -0.000 0.000 0.259 23 D C 1.217 177.570 176.300 0.089 0.000 1.201 23 D CA -0.610 53.317 54.000 -0.121 0.000 1.028 23 D CB 0.342 41.004 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 4.231 4.340 -0.000 0.000 0.213 24 L C -0.535 176.423 176.870 0.147 0.000 1.072 24 L CA 1.922 56.853 54.840 0.151 0.000 0.755 24 L CB -1.503 40.579 42.059 0.038 0.000 0.888 24 L HN 0.454 nan 8.230 nan 0.000 0.432 25 P HA -0.115 nan 4.420 nan 0.000 0.219 25 P C 0.752 178.129 177.300 0.129 0.000 1.146 25 P CA 2.172 65.235 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 -1.370 107.487 108.800 0.095 0.000 2.321 26 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.174 26 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.174 26 G C -0.169 174.751 174.900 0.034 0.000 1.008 26 G CA -0.494 44.664 45.100 0.096 0.000 0.739 26 G HN 0.220 nan 8.290 nan 0.000 0.502 27 I N 2.871 123.439 120.570 -0.003 0.000 2.353 27 I HA 0.456 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 -0.901 60.370 61.300 -0.048 0.000 1.268 27 I CB 1.258 39.228 38.000 -0.049 0.000 1.387 27 I HN -0.042 nan 8.210 nan 0.000 0.478 28 M N 5.735 125.260 119.600 -0.124 0.000 2.239 28 M HA 0.175 4.655 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 0.093 55.267 55.300 -0.211 0.000 1.114 28 M CB 0.415 32.889 32.600 -0.210 0.000 1.641 28 M HN 0.469 nan 8.290 nan 0.000 0.453 29 Q N 2.506 121.987 119.800 -0.530 0.000 2.241 29 Q HA 0.624 4.964 4.340 -0.000 0.000 0.262 29 Q C -0.330 175.311 176.000 -0.599 0.000 1.014 29 Q CA -0.465 54.971 55.803 -0.612 0.000 0.885 29 Q CB 2.416 30.543 28.738 -1.019 0.000 1.311 29 Q HN 0.823 nan 8.270 nan 0.000 0.461 30 H N -1.455 117.317 119.070 -0.496 0.000 2.967 30 H HA 0.640 5.196 4.556 -0.000 0.000 0.318 30 H C -1.593 173.661 175.328 -0.123 0.000 1.375 30 H CA -1.073 54.755 56.048 -0.367 0.000 1.132 30 H CB 0.515 30.075 29.762 -0.338 0.000 1.848 30 H HN 0.548 nan 8.280 nan 0.000 0.524 31 F N -1.033 118.655 119.950 -0.436 0.000 2.668 31 F HA 0.704 5.231 4.527 -0.000 0.000 0.309 31 F C -1.550 174.034 175.800 -0.360 0.000 1.117 31 F CA -0.807 56.887 58.000 -0.509 0.000 0.951 31 F CB 1.698 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 -0.078 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 1.643 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 -0.029 120.565 120.570 0.040 0.000 2.785 33 I HA 0.732 4.902 4.170 -0.000 0.000 0.302 33 I C -2.868 173.375 176.117 0.211 0.000 1.069 33 I CA -3.311 58.064 61.300 0.124 0.000 1.045 33 I CB 2.507 40.597 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 -0.125 63.158 63.100 0.306 0.000 0.780 34 P CB 1.408 33.243 31.700 0.224 0.000 0.901 35 A N 3.010 125.912 122.820 0.137 0.000 1.978 35 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 35 A C 2.226 179.930 177.584 0.200 0.000 1.170 35 A CA 2.224 54.356 52.037 0.158 0.000 0.636 35 A CB -1.708 17.337 19.000 0.075 0.000 0.810 35 A HN 0.672 nan 8.150 nan 0.000 0.448 36 S N -0.126 115.651 115.700 0.127 0.000 2.419 36 S HA 0.060 4.530 4.470 -0.000 0.000 0.235 36 S C 1.699 176.372 174.600 0.122 0.000 1.019 36 S CA 1.149 59.410 58.200 0.101 0.000 0.982 36 S CB -0.463 62.776 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 0.445 4.764 4.320 -0.000 0.000 0.212 37 A C 0.356 178.096 177.584 0.260 0.000 1.201 37 A CA -0.355 51.785 52.037 0.173 0.000 0.843 37 A CB -0.428 18.670 19.000 0.163 0.000 0.873 37 A HN 0.502 nan 8.150 nan 0.000 0.492 38 F N 2.509 122.541 119.950 0.136 0.000 2.335 38 F HA 0.473 4.999 4.527 -0.000 0.000 0.365 38 F C -0.335 175.615 175.800 0.249 0.000 1.122 38 F CA -1.772 56.360 58.000 0.220 0.000 1.151 38 F CB 0.133 39.280 39.000 0.246 0.000 1.282 38 F HN 0.373 nan 8.300 nan 0.000 0.513 39 D N 2.509 122.828 120.400 -0.135 0.000 2.837 39 D HA 0.316 4.956 4.640 -0.000 0.000 0.294 39 D C 0.540 176.799 176.300 -0.068 0.000 1.158 39 D CA -0.715 53.112 54.000 -0.288 0.000 1.073 39 D CB 0.748 41.432 40.800 -0.193 0.000 1.419 39 D HN 0.111 nan 8.370 nan 0.000 0.584 40 K N -0.321 120.002 120.400 -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 0.115 0.000 0.933 40 K CB -0.324 32.163 32.500 -0.022 0.000 0.721 40 K HN 0.447 nan 8.250 nan 0.000 0.447 41 S N 0.143 115.890 115.700 0.078 0.000 2.442 41 S HA -0.091 4.379 4.470 -0.000 0.000 0.236 41 S C 1.983 176.650 174.600 0.112 0.000 1.007 41 S CA 0.977 59.225 58.200 0.080 0.000 0.965 41 S CB -0.440 62.788 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 2.096 178.218 176.094 0.046 0.000 1.048 42 V CA 1.601 63.975 62.300 0.122 0.000 1.049 42 V CB -0.946 30.967 31.823 0.151 0.000 0.672 42 V HN 0.481 nan 8.190 nan 0.000 0.457 43 F N 0.249 120.233 119.950 0.058 0.000 2.293 43 F HA -0.038 4.489 4.527 -0.000 0.000 0.297 43 F C 2.234 178.042 175.800 0.013 0.000 1.089 43 F CA 1.244 59.258 58.000 0.023 0.000 1.377 43 F CB -0.225 38.771 39.000 -0.005 0.000 1.051 43 F HN 0.196 nan 8.300 nan 0.000 0.511 44 D N -0.150 120.368 120.400 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 1.363 55.422 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 -0.202 120.227 120.400 0.049 0.000 2.338 45 D HA 0.218 4.857 4.640 -0.000 0.000 0.208 45 D C 1.423 177.736 176.300 0.020 0.000 0.997 45 D CA 0.850 54.864 54.000 0.024 0.000 0.880 45 D CB 0.979 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 -0.970 173.995 174.900 0.108 0.000 1.342 46 G CA -0.670 44.482 45.100 0.087 0.000 0.866 46 G HN 0.173 nan 8.290 nan 0.000 0.534 47 L N 0.172 121.474 121.223 0.132 0.000 2.346 47 L HA 0.752 5.092 4.340 -0.000 0.000 0.276 47 L C 0.834 177.753 176.870 0.081 0.000 1.006 47 L CA -0.640 54.268 54.840 0.114 0.000 0.817 47 L CB 1.988 44.127 42.059 0.134 0.000 1.272 47 L HN 1.218 nan 8.230 nan 0.000 0.421 48 A N 3.005 125.859 122.820 0.056 0.000 2.304 48 A HA 0.788 5.108 4.320 -0.000 0.000 0.301 48 A C -1.106 176.529 177.584 0.086 0.000 1.132 48 A CA -0.138 51.915 52.037 0.026 0.000 0.819 48 A CB 0.784 19.774 19.000 -0.017 0.000 1.094 48 A HN 0.640 nan 8.150 nan 0.000 0.492 49 F N 0.156 119.993 119.950 -0.187 0.000 2.741 49 F HA 0.391 4.918 4.527 -0.000 0.000 0.311 49 F C -1.386 174.295 175.800 -0.198 0.000 1.149 49 F CA -0.954 56.889 58.000 -0.262 0.000 0.930 49 F CB 1.684 40.494 39.000 -0.316 0.000 1.312 49 F HN 0.748 nan 8.300 nan 0.000 0.450 50 D N 1.441 121.311 120.400 -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 -0.486 53.163 54.000 -0.586 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 1.504 110.171 108.800 -0.222 0.000 2.305 51 G HA2 0.284 4.244 3.960 -0.000 0.000 0.281 51 G HA3 0.284 4.244 3.960 -0.000 0.000 0.281 51 G C -0.043 174.789 174.900 -0.113 0.000 1.085 51 G CA -0.335 44.710 45.100 -0.093 0.000 1.211 51 G HN 0.366 nan 8.290 nan 0.000 0.421 52 S N 1.115 116.765 115.700 -0.084 0.000 2.681 52 S HA 0.790 5.260 4.470 -0.000 0.000 0.299 52 S C 0.724 175.329 174.600 0.008 0.000 1.113 52 S CA -0.012 58.142 58.200 -0.077 0.000 1.013 52 S CB 1.431 64.562 63.200 -0.114 0.000 1.076 52 S HN 1.054 nan 8.310 nan 0.000 0.534 53 S N 0.001 115.703 115.700 0.003 0.000 3.443 53 S HA -0.186 4.284 4.470 -0.000 0.000 0.635 53 S C 0.175 174.792 174.600 0.028 0.000 2.555 53 S CA 0.466 58.678 58.200 0.019 0.000 2.778 53 S CB -0.854 62.364 63.200 0.029 0.000 0.331 53 S HN 0.725 nan 8.310 nan 0.000 1.765 54 I N 0.399 121.000 120.570 0.051 0.000 4.866 54 I HA 0.346 4.516 4.170 -0.000 0.000 0.325 54 I C 0.608 176.797 176.117 0.120 0.000 1.240 54 I CA 0.712 62.051 61.300 0.064 0.000 1.355 54 I CB 0.236 38.261 38.000 0.042 0.000 1.395 54 I HN 0.518 nan 8.210 nan 0.000 0.479 55 R N -0.574 120.025 120.500 0.166 0.000 2.393 55 R HA 0.536 4.876 4.340 -0.000 0.000 0.310 55 R C 0.763 177.247 176.300 0.306 0.000 0.968 55 R CA 0.583 56.832 56.100 0.249 0.000 0.867 55 R CB 1.005 31.491 30.300 0.311 0.000 1.124 55 R HN 0.325 nan 8.270 nan 0.000 0.450 56 G N 3.530 112.531 108.800 0.335 0.000 3.047 56 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.203 56 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.203 56 G C -0.267 174.945 174.900 0.519 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 2.061 122.156 119.950 0.240 0.000 2.239 57 F HA 0.540 5.067 4.527 -0.000 0.000 0.288 57 F C 1.534 177.446 175.800 0.187 0.000 1.225 57 F CA -0.266 57.918 58.000 0.307 0.000 1.162 57 F CB -0.118 39.013 39.000 0.218 0.000 1.484 57 F HN 0.206 nan 8.300 nan 0.000 0.512 58 Q N 0.791 120.661 119.800 0.117 0.000 2.283 58 Q HA 0.095 4.435 4.340 -0.000 0.000 0.269 58 Q C 0.429 176.392 176.000 -0.062 0.000 1.187 58 Q CA -0.084 55.685 55.803 -0.056 0.000 0.922 58 Q CB 0.499 29.062 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 4.631 4.470 -0.000 0.000 0.251 59 S C 0.777 175.154 174.600 -0.370 0.000 1.254 59 S CA -0.432 57.580 58.200 -0.313 0.000 0.989 59 S CB 0.310 63.205 63.200 -0.508 0.000 1.015 59 S HN 0.659 nan 8.310 nan 0.000 0.529 60 I N 0.604 120.948 120.570 -0.378 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 -0.452 118.627 119.070 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 4.395 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 0.282 176.453 176.300 -0.215 0.000 1.138 64 D CA 0.690 54.587 54.000 -0.171 0.000 0.877 64 D CB 0.585 41.290 40.800 -0.159 0.000 1.187 64 D HN 0.712 nan 8.370 nan 0.000 0.451 65 M N 0.223 119.705 119.600 -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 0.104 nan 8.290 nan 0.000 0.464 66 L N 2.493 123.675 121.223 -0.069 0.000 2.341 66 L HA 0.639 4.979 4.340 -0.000 0.000 0.278 66 L C -1.867 175.059 176.870 0.093 0.000 1.005 66 L CA -0.581 54.257 54.840 -0.003 0.000 0.818 66 L CB 1.873 43.916 42.059 -0.026 0.000 1.259 66 L HN 0.688 nan 8.230 nan 0.000 0.418 67 L N 5.921 127.215 121.223 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 -0.405 54.583 54.840 0.246 0.000 0.814 67 L CB 1.375 43.462 42.059 0.046 0.000 1.217 67 L HN 0.436 nan 8.230 nan 0.000 0.420 68 L N 6.357 127.842 121.223 0.437 0.000 2.313 68 L HA 0.549 4.888 4.340 -0.000 0.000 0.283 68 L C -2.073 174.821 176.870 0.039 0.000 1.013 68 L CA -1.601 53.373 54.840 0.222 0.000 0.816 68 L CB 1.941 44.033 42.059 0.055 0.000 1.236 68 L HN 0.337 nan 8.230 nan 0.000 0.419 69 P HA 0.085 nan 4.420 nan 0.000 0.274 69 P C -0.873 176.190 177.300 -0.395 0.000 1.231 69 P CA -0.338 62.066 63.100 -1.161 0.000 0.790 69 P CB 1.500 32.292 31.700 -1.515 0.000 0.951 70 D N 3.179 123.361 120.400 -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 51.370 54.000 -0.024 0.000 0.864 70 D CB 1.021 41.776 40.800 -0.076 0.000 1.048 70 D HN 0.128 nan 8.370 nan 0.000 0.523 71 P HA -0.157 nan 4.420 nan 0.000 0.218 71 P C 0.954 178.233 177.300 -0.035 0.000 1.146 71 P CA 0.712 63.871 63.100 0.099 0.000 0.813 71 P CB 0.651 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 1.690 178.135 176.600 -0.259 0.000 1.008 72 E CA 1.389 57.650 56.400 -0.231 0.000 0.852 72 E CB -0.419 28.986 29.700 -0.490 0.000 0.783 72 E HN 0.400 nan 8.360 nan 0.000 0.505 73 T N -2.340 112.104 114.554 -0.184 0.000 3.107 73 T HA 0.336 4.685 4.350 -0.000 0.000 0.249 73 T C 0.814 175.431 174.700 -0.138 0.000 1.096 73 T CA 0.143 62.146 62.100 -0.161 0.000 1.012 73 T CB 0.204 68.995 68.868 -0.129 0.000 0.977 73 T HN 0.044 nan 8.240 nan 0.000 0.527 74 A N 2.542 125.289 122.820 -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 0.396 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 0.376 4.716 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 1.949 122.491 120.570 -0.047 0.000 2.416 76 I HA 0.039 4.209 4.170 -0.000 0.000 0.288 76 I C 0.745 176.835 176.117 -0.045 0.000 1.051 76 I CA -0.149 61.125 61.300 -0.043 0.000 1.375 76 I CB 0.509 38.484 38.000 -0.041 0.000 1.407 76 I HN 0.379 nan 8.210 nan 0.000 0.516 77 D N 9.554 129.939 120.400 -0.025 0.000 2.343 77 D HA 0.114 4.754 4.640 -0.000 0.000 0.255 77 D C -1.559 174.668 176.300 -0.123 0.000 1.187 77 D CA -1.229 52.770 54.000 -0.001 0.000 0.875 77 D CB 1.742 42.598 40.800 0.092 0.000 1.136 77 D HN 0.320 nan 8.370 nan 0.000 0.469 78 P HA 0.031 nan 4.420 nan 0.000 0.249 78 P C 0.671 177.620 177.300 -0.585 0.000 1.229 78 P CA 0.246 63.024 63.100 -0.536 0.000 0.788 78 P CB 0.128 31.392 31.700 -0.727 0.000 1.072 79 F N -0.433 119.543 119.950 0.044 0.000 2.553 79 F HA 0.296 4.823 4.527 -0.000 0.000 0.282 79 F C 1.540 177.370 175.800 0.051 0.000 1.089 79 F CA -0.437 57.580 58.000 0.027 0.000 1.411 79 F CB -0.746 38.240 39.000 -0.024 0.000 1.125 79 F HN -0.329 nan 8.300 nan 0.000 0.610 80 R N 1.340 121.970 120.500 0.216 0.000 2.484 80 R HA 0.226 4.566 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 0.856 31.252 30.300 0.159 0.000 0.951 80 R HN 0.273 nan 8.270 nan 0.000 0.418 81 A N 4.291 127.182 122.820 0.119 0.000 1.883 81 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 81 A C 0.927 178.567 177.584 0.094 0.000 1.186 81 A CA 1.641 53.736 52.037 0.096 0.000 0.624 81 A CB -0.271 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 -0.042 122.859 122.820 0.135 0.000 2.409 82 A HA 0.461 4.781 4.320 -0.000 0.000 0.267 82 A C 0.278 177.931 177.584 0.115 0.000 1.127 82 A CA -0.408 51.718 52.037 0.148 0.000 0.795 82 A CB -0.065 19.135 19.000 0.333 0.000 1.061 82 A HN 0.287 nan 8.150 nan 0.000 0.502 83 K N 2.356 122.778 120.400 0.035 0.000 2.405 83 K HA 0.135 4.455 4.320 -0.000 0.000 0.276 83 K C -0.304 176.313 176.600 0.028 0.000 1.099 83 K CA 1.065 57.362 56.287 0.015 0.000 1.120 83 K CB -0.389 32.102 32.500 -0.017 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 -1.285 173.416 174.700 0.002 0.000 1.014 84 T CA -0.758 61.378 62.100 0.061 0.000 0.986 84 T CB 1.113 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 -0.553 176.242 176.870 -0.124 0.000 1.013 85 L CA -0.253 54.536 54.840 -0.086 0.000 0.819 85 L CB 0.566 42.550 42.059 -0.124 0.000 1.227 85 L HN 0.588 nan 8.230 nan 0.000 0.417 86 N N 6.186 124.819 118.700 -0.112 0.000 2.456 86 N HA 0.674 5.413 4.740 -0.000 0.000 0.288 86 N C -1.167 174.265 175.510 -0.130 0.000 1.059 86 N CA -0.492 52.477 53.050 -0.135 0.000 0.946 86 N CB 1.400 39.788 38.487 -0.165 0.000 1.150 86 N HN 0.486 nan 8.380 nan 0.000 0.479 87 I N 1.194 121.707 120.570 -0.094 0.000 2.656 87 I HA 0.282 4.452 4.170 -0.000 0.000 0.292 87 I C -0.987 175.149 176.117 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 4.028 122.679 118.700 -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 52.953 53.050 -0.017 0.000 0.977 88 N CB 1.097 39.515 38.487 -0.114 0.000 1.167 88 N HN 0.257 nan 8.380 nan 0.000 0.476 89 F N 0.167 119.991 119.950 -0.210 0.000 2.611 89 F HA 0.545 5.072 4.527 -0.000 0.000 0.324 89 F C -0.275 175.378 175.800 -0.245 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 0.779 120.870 119.950 0.234 0.000 2.450 90 F HA 0.608 5.135 4.527 -0.000 0.000 0.332 90 F C -0.255 175.665 175.800 0.200 0.000 1.093 90 F CA -1.140 56.945 58.000 0.141 0.000 1.003 90 F CB 1.497 40.573 39.000 0.127 0.000 1.151 90 F HN -0.074 nan 8.300 nan 0.000 0.474 91 V N 3.748 123.806 119.914 0.241 0.000 2.406 91 V HA 0.253 4.373 4.120 -0.000 0.000 0.272 91 V C 0.000 176.111 176.094 0.028 0.000 1.043 91 V CA -0.437 61.942 62.300 0.132 0.000 0.915 91 V CB 0.292 32.142 31.823 0.046 0.000 0.988 91 V HN 0.707 nan 8.190 nan 0.000 0.466 92 H N 2.005 121.096 119.070 0.034 0.000 2.710 92 H HA 0.361 4.917 4.556 -0.000 0.000 0.361 92 H C -0.921 174.367 175.328 -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 1.226 121.669 120.400 0.071 0.000 2.312 93 D HA 0.110 4.750 4.640 -0.000 0.000 0.252 93 D C -1.684 174.543 176.300 -0.122 0.000 1.150 93 D CA -1.686 52.293 54.000 -0.036 0.000 0.870 93 D CB 1.523 42.368 40.800 0.074 0.000 1.153 93 D HN 0.098 nan 8.370 nan 0.000 0.457 94 P HA -0.187 nan 4.420 nan 0.000 0.215 94 P C 0.784 177.862 177.300 -0.371 0.000 1.163 94 P CA 1.445 64.252 63.100 -0.488 0.000 0.894 94 P CB -0.004 31.177 31.700 -0.864 0.000 0.791 95 F N -0.295 119.660 119.950 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 -2.407 36.596 39.000 0.004 0.000 0.972 95 F HN -0.078 nan 8.300 nan 0.000 0.476 96 T N -1.897 112.802 114.554 0.242 0.000 3.085 96 T HA 0.056 4.406 4.350 -0.000 0.000 0.263 96 T C 1.166 175.925 174.700 0.100 0.000 1.127 96 T CA 0.542 62.728 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 0.059 121.334 121.223 0.088 0.000 4.232 97 L HA -0.132 4.208 4.340 -0.000 0.000 0.415 97 L C 0.163 177.167 176.870 0.223 0.000 1.168 97 L CA 0.664 55.562 54.840 0.096 0.000 0.966 97 L CB -1.131 40.943 42.059 0.025 0.000 2.052 97 L HN 0.389 nan 8.230 nan 0.000 0.887 98 E N 0.959 121.256 120.200 0.162 0.000 2.259 98 E HA 0.273 4.623 4.350 -0.000 0.000 0.281 98 E C -2.122 174.501 176.600 0.037 0.000 1.037 98 E CA -1.825 54.640 56.400 0.109 0.000 0.854 98 E CB 0.850 30.594 29.700 0.074 0.000 1.051 98 E HN 0.020 nan 8.360 nan 0.000 0.409 99 P HA -0.105 nan 4.420 nan 0.000 0.261 99 P C -0.627 176.584 177.300 -0.149 0.000 1.183 99 P CA 0.242 63.111 63.100 -0.385 0.000 0.761 99 P CB -0.080 31.408 31.700 -0.353 0.000 0.785 100 Y N 3.765 123.897 120.300 -0.280 0.000 2.632 100 Y HA -0.019 4.531 4.550 -0.000 0.000 0.329 100 Y C 1.613 177.378 175.900 -0.225 0.000 1.174 100 Y CA -0.302 57.665 58.100 -0.221 0.000 1.469 100 Y CB 0.245 38.545 38.460 -0.266 0.000 1.242 100 Y HN 0.431 nan 8.280 nan 0.000 0.540 101 S N 4.988 120.418 115.700 -0.451 0.000 2.507 101 S HA -0.070 4.400 4.470 -0.000 0.000 0.235 101 S C 1.220 175.428 174.600 -0.654 0.000 0.988 101 S CA 0.831 58.748 58.200 -0.471 0.000 0.944 101 S CB -0.141 62.888 63.200 -0.286 0.000 0.762 101 S HN 0.813 nan 8.310 nan 0.000 0.526 102 R N 0.866 120.648 120.500 -1.198 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 -0.600 0.000 0.935 102 R CA 0.077 55.675 56.100 -0.837 0.000 1.080 102 R CB -0.093 29.750 30.300 -0.762 0.000 1.155 102 R HN 0.392 nan 8.270 nan 0.000 0.531 103 D N 1.693 121.749 120.400 -0.574 0.000 2.339 103 D HA 0.118 4.758 4.640 -0.000 0.000 0.241 103 D C -1.761 174.419 176.300 -0.200 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 -0.186 nan 8.370 nan 0.000 0.484 104 P HA -0.151 nan 4.420 nan 0.000 0.216 104 P C 1.048 178.143 177.300 -0.343 0.000 1.150 104 P CA 1.273 64.251 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 -1.096 119.117 120.500 -0.479 0.000 2.148 105 R HA -0.045 4.295 4.340 -0.000 0.000 0.227 105 R C 1.923 178.215 176.300 -0.013 0.000 1.103 105 R CA 1.259 57.084 56.100 -0.457 0.000 0.983 105 R CB -0.753 29.199 30.300 -0.581 0.000 0.874 105 R HN 0.381 nan 8.270 nan 0.000 0.451 106 N N 0.356 119.039 118.700 -0.029 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 0.499 53.511 53.050 -0.062 0.000 0.861 106 N CB 0.112 38.505 38.487 -0.157 0.000 0.986 106 N HN 0.032 nan 8.380 nan 0.000 0.428 107 I N 1.510 121.919 120.570 -0.270 0.000 2.226 107 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 107 I C 2.470 178.420 176.117 -0.279 0.000 1.100 107 I CA 0.960 62.015 61.300 -0.409 0.000 1.374 107 I CB -1.563 36.035 38.000 -0.670 0.000 1.057 107 I HN 0.097 nan 8.210 nan 0.000 0.413 108 A N 0.688 123.416 122.820 -0.153 0.000 1.933 108 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 108 A C 2.563 180.138 177.584 -0.014 0.000 1.175 108 A CA 1.688 53.703 52.037 -0.037 0.000 0.628 108 A CB -0.638 18.423 19.000 0.101 0.000 0.814 108 A HN 0.377 nan 8.150 nan 0.000 0.444 109 R N -0.093 120.403 120.500 -0.006 0.000 2.075 109 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 109 R C 2.039 178.307 176.300 -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 30.033 30.300 -0.065 0.000 0.858 109 R HN 0.473 nan 8.270 nan 0.000 0.435 110 K N -0.072 120.275 120.400 -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 1.290 57.533 56.287 -0.073 0.000 0.933 110 K CB -0.101 32.316 32.500 -0.137 0.000 0.717 110 K HN 0.240 nan 8.250 nan 0.000 0.442 111 A N 1.701 124.513 122.820 -0.013 0.000 1.902 111 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 111 A C 1.877 179.537 177.584 0.128 0.000 1.181 111 A CA 1.428 53.509 52.037 0.075 0.000 0.623 111 A CB -0.302 18.729 19.000 0.050 0.000 0.818 111 A HN 0.293 nan 8.150 nan 0.000 0.443 112 E N -0.185 120.056 120.200 0.068 0.000 2.106 112 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 112 E C 1.789 178.418 176.600 0.048 0.000 0.984 112 E CA 1.242 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 -0.045 118.681 118.700 0.044 0.000 2.188 113 N HA -0.166 4.574 4.740 -0.000 0.000 0.184 113 N C 1.753 177.306 175.510 0.071 0.000 1.018 113 N CA 0.618 53.690 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 1.753 122.049 120.300 -0.007 0.000 2.200 114 Y HA -0.104 4.446 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 0.958 59.061 58.100 0.004 0.000 1.163 114 Y CB -0.144 38.319 38.460 0.005 0.000 0.988 114 Y HN 0.047 nan 8.280 nan 0.000 0.518 115 L N 0.243 121.441 121.223 -0.040 0.000 2.012 115 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 115 L C 2.227 179.021 176.870 -0.126 0.000 1.073 115 L CA 2.075 56.859 54.840 -0.093 0.000 0.748 115 L CB -0.583 41.501 42.059 0.043 0.000 0.891 115 L HN 0.419 nan 8.230 nan 0.000 0.431 116 I N -0.236 120.293 120.570 -0.068 0.000 2.226 116 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 116 I C 2.758 178.824 176.117 -0.085 0.000 1.100 116 I CA 1.476 62.744 61.300 -0.053 0.000 1.374 116 I CB -0.339 37.647 38.000 -0.022 0.000 1.057 116 I HN 0.397 nan 8.210 nan 0.000 0.413 117 S N 0.154 115.783 115.700 -0.118 0.000 2.423 117 S HA -0.169 4.301 4.470 -0.000 0.000 0.231 117 S C 2.014 176.511 174.600 -0.173 0.000 1.014 117 S CA 1.471 59.601 58.200 -0.117 0.000 0.965 117 S CB -0.985 62.172 63.200 -0.073 0.000 0.785 117 S HN 0.598 nan 8.310 nan 0.000 0.495 118 T N -2.805 111.573 114.554 -0.292 0.000 3.055 118 T HA 0.383 4.732 4.350 -0.000 0.000 0.265 118 T C 1.848 176.471 174.700 -0.127 0.000 1.111 118 T CA 1.019 62.965 62.100 -0.257 0.000 1.118 118 T CB -0.763 67.888 68.868 -0.362 0.000 0.909 118 T HN 1.224 nan 8.240 nan 0.000 0.501 119 G N 1.349 110.090 108.800 -0.098 0.000 2.212 119 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.266 119 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.266 119 G C 0.885 175.766 174.900 -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 0.757 121.301 120.570 -0.042 0.000 2.208 120 I HA 0.211 4.381 4.170 -0.000 0.000 0.245 120 I C 1.615 177.739 176.117 0.013 0.000 1.097 120 I CA 1.738 63.032 61.300 -0.008 0.000 1.363 120 I CB -0.306 37.693 38.000 -0.001 0.000 1.051 120 I HN 0.739 nan 8.210 nan 0.000 0.413 121 A N 0.279 123.106 122.820 0.011 0.000 2.564 121 A HA 0.405 4.725 4.320 -0.000 0.000 0.291 121 A C -0.975 176.623 177.584 0.024 0.000 1.102 121 A CA -0.174 51.885 52.037 0.035 0.000 0.660 121 A CB 0.618 19.658 19.000 0.067 0.000 1.283 121 A HN 0.200 nan 8.150 nan 0.000 0.430 122 D N -1.241 119.182 120.400 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 54.634 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 0.109 114.650 114.554 -0.023 0.000 3.032 123 T HA 0.707 5.057 4.350 -0.000 0.000 0.312 123 T C -1.329 173.255 174.700 -0.194 0.000 1.078 123 T CA -0.785 61.210 62.100 -0.175 0.000 1.028 123 T CB 1.889 70.531 68.868 -0.378 0.000 1.091 123 T HN 0.171 nan 8.240 nan 0.000 0.457 124 A N 3.043 125.769 122.820 -0.157 0.000 2.285 124 A HA 0.723 5.042 4.320 -0.000 0.000 0.310 124 A C -1.119 176.473 177.584 0.013 0.000 1.266 124 A CA -0.607 51.438 52.037 0.014 0.000 0.832 124 A CB 0.269 19.439 19.000 0.283 0.000 1.163 124 A HN 0.862 nan 8.150 nan 0.000 0.499 125 Y N 1.321 121.657 120.300 0.060 0.000 2.313 125 Y HA 0.495 5.045 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 -0.262 0.000 1.192 125 Y HN 0.598 nan 8.280 nan 0.000 0.487 126 F N 1.371 121.425 119.950 0.173 0.000 2.493 126 F HA 0.597 5.124 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 2.095 40.850 39.000 -0.408 0.000 1.146 126 F HN 0.504 nan 8.300 nan 0.000 0.442 127 G N 2.021 110.909 108.800 0.146 0.000 2.574 127 G HA2 0.674 4.634 3.960 -0.000 0.000 0.306 127 G HA3 0.674 4.634 3.960 -0.000 0.000 0.306 127 G C -1.536 173.430 174.900 0.110 0.000 1.334 127 G CA -0.696 44.482 45.100 0.130 0.000 0.954 127 G HN 0.847 nan 8.290 nan 0.000 0.500 128 A N 2.870 125.710 122.820 0.034 0.000 2.342 128 A HA 0.831 5.151 4.320 -0.000 0.000 0.323 128 A C -0.298 177.235 177.584 -0.085 0.000 1.125 128 A CA -0.796 51.300 52.037 0.098 0.000 0.785 128 A CB 1.249 20.433 19.000 0.306 0.000 1.221 128 A HN 0.633 nan 8.150 nan 0.000 0.463 129 E N 1.663 121.877 120.200 0.022 0.000 2.207 129 E HA 0.512 4.861 4.350 -0.000 0.000 0.250 129 E C -0.648 175.967 176.600 0.024 0.000 0.890 129 E CA -0.569 55.801 56.400 -0.050 0.000 0.749 129 E CB 1.805 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 3.782 126.677 122.820 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 19.846 19.000 0.604 0.000 1.166 130 A HN 0.571 nan 8.150 nan 0.000 0.522 131 E N 0.873 121.190 120.200 0.195 0.000 2.319 131 E HA 0.605 4.955 4.350 -0.000 0.000 0.268 131 E C -0.803 175.756 176.600 -0.069 0.000 1.050 131 E CA -0.068 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 -1.222 118.480 119.950 -0.413 0.000 2.686 132 F HA 0.539 5.066 4.527 -0.000 0.000 0.311 132 F C -1.618 173.850 175.800 -0.553 0.000 1.128 132 F CA -1.253 56.358 58.000 -0.647 0.000 0.946 132 F CB 0.898 39.111 39.000 -1.313 0.000 1.336 132 F HN 0.273 nan 8.300 nan 0.000 0.457 133 Y N 1.585 121.779 120.300 -0.175 0.000 2.429 133 Y HA 0.694 5.244 4.550 -0.000 0.000 0.342 133 Y C -0.315 175.384 175.900 -0.335 0.000 1.004 133 Y CA -0.921 56.968 58.100 -0.353 0.000 1.075 133 Y CB 2.056 40.271 38.460 -0.408 0.000 1.214 133 Y HN 0.480 nan 8.280 nan 0.000 0.455 134 I N 4.605 124.958 120.570 -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 0.561 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 3.536 123.567 119.950 0.134 0.000 2.613 135 F HA 0.364 4.891 4.527 -0.000 0.000 0.342 135 F C 1.226 177.111 175.800 0.142 0.000 1.066 135 F CA -0.593 57.507 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 -0.612 120.015 120.400 0.379 0.000 2.380 136 D HA 0.069 4.709 4.640 -0.000 0.000 0.212 136 D C -0.084 176.301 176.300 0.142 0.000 1.021 136 D CA 0.818 54.939 54.000 0.202 0.000 0.884 136 D CB 0.712 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 -0.599 115.206 115.700 0.175 0.000 2.588 137 S HA 0.553 5.023 4.470 -0.000 0.000 0.269 137 S C -1.238 173.398 174.600 0.060 0.000 1.157 137 S CA -0.833 57.426 58.200 0.098 0.000 0.824 137 S CB 2.784 66.024 63.200 0.067 0.000 1.126 137 S HN -0.098 nan 8.310 nan 0.000 0.464 138 V N 1.426 121.374 119.914 0.057 0.000 2.817 138 V HA 0.851 4.971 4.120 -0.000 0.000 0.303 138 V C -1.260 174.863 176.094 0.050 0.000 1.151 138 V CA 0.516 62.849 62.300 0.055 0.000 0.929 138 V CB 1.667 33.551 31.823 0.101 0.000 1.030 138 V HN 1.819 nan 8.190 nan 0.000 0.427 139 S N 6.039 121.776 115.700 0.061 0.000 2.556 139 S HA 1.014 5.484 4.470 -0.000 0.000 0.271 139 S C -1.050 173.416 174.600 -0.223 0.000 1.135 139 S CA -0.554 57.584 58.200 -0.104 0.000 0.858 139 S CB 2.108 65.372 63.200 0.108 0.000 1.114 139 S HN 2.009 nan 8.310 nan 0.000 0.468 140 F N -1.349 118.312 119.950 -0.482 0.000 2.799 140 F HA 0.838 5.365 4.527 -0.000 0.000 0.316 140 F C -1.904 173.513 175.800 -0.639 0.000 1.155 140 F CA -0.808 56.589 58.000 -1.004 0.000 0.916 140 F CB 0.514 39.224 39.000 -0.484 0.000 1.294 140 F HN 0.847 nan 8.300 nan 0.000 0.447 141 D N -0.342 119.848 120.400 -0.350 0.000 2.710 141 D HA 0.550 5.190 4.640 -0.000 0.000 0.276 141 D C -1.849 174.466 176.300 0.025 0.000 1.267 141 D CA -0.532 53.451 54.000 -0.028 0.000 0.772 141 D CB 1.491 42.321 40.800 0.049 0.000 1.299 141 D HN 0.772 nan 8.370 nan 0.000 0.421 142 S N -0.190 115.542 115.700 0.053 0.000 2.779 142 S HA 0.690 5.159 4.470 -0.000 0.000 0.293 142 S C -1.033 173.593 174.600 0.044 0.000 1.150 142 S CA -0.654 57.571 58.200 0.042 0.000 1.057 142 S CB 0.438 63.654 63.200 0.026 0.000 1.021 142 S HN 0.504 nan 8.310 nan 0.000 0.485 143 R N 1.822 122.350 120.500 0.046 0.000 2.960 143 R HA 0.735 5.075 4.340 -0.000 0.000 0.249 143 R C 1.270 177.592 176.300 0.036 0.000 1.192 143 R CA -0.400 55.724 56.100 0.039 0.000 1.035 143 R CB 0.629 30.953 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 4.150 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 -0.871 117.846 118.700 0.028 0.000 2.203 145 N HA 0.319 5.059 4.740 -0.000 0.000 0.207 145 N C 0.363 175.849 175.510 -0.040 0.000 1.130 145 N CA 0.937 53.996 53.050 0.016 0.000 0.861 145 N CB 0.535 39.030 38.487 0.013 0.000 1.005 145 N HN 0.450 nan 8.380 nan 0.000 0.507 146 G N -1.193 107.587 108.800 -0.033 0.000 2.466 146 G HA2 0.455 4.414 3.960 -0.000 0.000 0.291 146 G HA3 0.455 4.414 3.960 -0.000 0.000 0.291 146 G C -2.106 172.795 174.900 0.001 0.000 1.460 146 G CA -0.410 44.647 45.100 -0.072 0.000 0.791 146 G HN 0.194 nan 8.290 nan 0.000 0.505 147 S N -1.237 114.473 115.700 0.017 0.000 2.552 147 S HA 0.868 5.337 4.470 -0.000 0.000 0.272 147 S C -1.539 173.161 174.600 0.167 0.000 1.150 147 S CA -0.321 57.929 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 1.746 121.701 119.950 0.009 0.000 2.773 148 F HA 0.850 5.377 4.527 -0.000 0.000 0.314 148 F C -2.008 173.870 175.800 0.130 0.000 1.160 148 F CA -1.127 56.870 58.000 -0.005 0.000 0.920 148 F CB 0.780 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 0.302 120.491 120.300 -0.184 0.000 2.581 149 Y HA 0.792 5.342 4.550 -0.000 0.000 0.337 149 Y C -1.818 174.102 175.900 0.034 0.000 1.108 149 Y CA -1.163 56.780 58.100 -0.261 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 2.442 122.697 120.200 0.092 0.000 2.415 150 E HA 0.541 4.890 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 1.829 31.577 29.700 0.079 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 -0.533 61.507 62.300 -0.434 0.000 0.934 151 V CB 1.856 33.038 31.823 -1.070 0.000 1.003 151 V HN 0.721 nan 8.190 nan 0.000 0.451 152 D N 1.336 121.718 120.400 -0.029 0.000 2.602 152 D HA 0.830 5.470 4.640 -0.000 0.000 0.236 152 D C -1.105 175.508 176.300 0.522 0.000 1.209 152 D CA 0.134 54.337 54.000 0.338 0.000 0.831 152 D CB 2.449 43.387 40.800 0.230 0.000 1.478 152 D HN 1.216 nan 8.370 nan 0.000 0.438 153 A N 2.291 125.435 122.820 0.539 0.000 2.459 153 A HA 0.446 4.766 4.320 -0.000 0.000 0.296 153 A C 0.987 178.641 177.584 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 2.329 63.623 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 0.323 115.968 115.700 -0.090 0.000 2.660 155 S HA 0.203 4.672 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 -0.752 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 1.797 110.273 108.800 -0.540 0.000 2.398 156 G HA2 0.208 4.168 3.960 -0.000 0.000 0.246 156 G HA3 0.208 4.168 3.960 -0.000 0.000 0.246 156 G C 0.868 175.035 174.900 -1.222 0.000 1.289 156 G CA -0.521 43.756 45.100 -1.373 0.000 0.869 156 G HN 0.671 nan 8.290 nan 0.000 0.543 157 W N 1.558 122.403 121.300 -0.758 0.000 2.538 157 W HA -0.065 4.595 4.660 -0.000 0.000 0.254 157 W C 1.061 177.470 176.519 -0.182 0.000 1.249 157 W CA 0.432 57.585 57.345 -0.321 0.000 1.253 157 W CB -0.711 28.693 29.460 -0.093 0.000 1.130 157 W HN 0.821 nan 8.180 nan 0.000 0.618 158 W N 1.348 122.472 121.300 -0.294 0.000 3.256 158 W HA 0.270 4.930 4.660 -0.000 0.000 0.269 158 W C 0.737 177.210 176.519 -0.076 0.000 1.310 158 W CA 0.066 57.284 57.345 -0.213 0.000 1.673 158 W CB -1.391 27.776 29.460 -0.489 0.000 1.115 158 W HN -0.301 nan 8.180 nan 0.000 0.686 159 N N 0.851 119.349 118.700 -0.336 0.000 2.238 159 N HA -0.026 4.713 4.740 -0.000 0.000 0.222 159 N C 1.522 176.980 175.510 -0.087 0.000 1.133 159 N CA 1.127 54.079 53.050 -0.164 0.000 0.854 159 N CB -0.029 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 -3.175 111.352 114.554 -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 1.321 63.408 62.100 -0.023 0.000 1.131 160 T CB -0.318 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 0.515 123.336 122.820 0.002 0.000 2.545 162 A HA 0.548 4.868 4.320 -0.000 0.000 0.253 162 A C 1.791 179.374 177.584 -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 19.436 19.000 -0.006 0.000 1.005 162 A HN 0.697 nan 8.150 nan 0.000 0.506 163 A N 2.893 125.713 122.820 0.001 0.000 1.902 163 A HA 0.240 4.560 4.320 -0.000 0.000 0.217 163 A C 1.373 178.955 177.584 -0.003 0.000 1.181 163 A CA 2.043 54.079 52.037 -0.001 0.000 0.623 163 A CB -0.539 18.460 19.000 -0.001 0.000 0.818 163 A HN 1.649 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 -0.846 173.851 174.700 -0.005 0.000 1.232 164 T CA -1.013 61.084 62.100 -0.005 0.000 1.009 164 T CB 1.577 70.442 68.868 -0.005 0.000 1.254 164 T HN 0.091 nan 8.240 nan 0.000 0.504 165 E N 0.176 120.372 120.200 -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 0.121 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 1.420 124.240 122.820 0.001 0.000 1.917 166 A HA -0.240 4.080 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 2.371 54.410 52.037 0.003 0.000 0.633 166 A CB -0.551 18.456 19.000 0.011 0.000 0.819 166 A HN 0.710 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 -0.055 4.585 4.640 -0.000 0.000 0.205 167 D C 0.313 176.608 176.300 -0.010 0.000 0.962 167 D CA 0.754 54.748 54.000 -0.010 0.000 0.849 167 D CB -0.245 40.547 40.800 -0.013 0.000 0.978 167 D HN 0.340 nan 8.370 nan 0.000 0.488 168 N N -0.019 118.680 118.700 -0.002 0.000 2.500 168 N HA 0.169 4.909 4.740 -0.000 0.000 0.291 168 N C -0.369 175.146 175.510 0.010 0.000 1.092 168 N CA -0.453 52.595 53.050 -0.003 0.000 0.890 168 N CB 1.686 40.168 38.487 -0.007 0.000 1.466 168 N HN -0.089 nan 8.380 nan 0.000 0.507 169 R N 2.003 122.517 120.500 0.023 0.000 2.359 169 R HA 0.286 4.626 4.340 -0.000 0.000 0.231 169 R C 0.983 177.352 176.300 0.114 0.000 0.913 169 R CA 0.273 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 0.843 109.679 108.800 0.059 0.000 2.562 170 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.250 170 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.250 170 G C -0.210 174.764 174.900 0.123 0.000 1.269 170 G CA -0.036 45.080 45.100 0.026 0.000 0.919 170 G HN 0.399 nan 8.290 nan 0.000 0.574 171 Y N -0.749 119.543 120.300 -0.013 0.000 4.177 171 Y HA -0.237 4.313 4.550 -0.000 0.000 0.227 171 Y C 1.974 177.854 175.900 -0.032 0.000 1.154 171 Y CA 1.741 59.837 58.100 -0.008 0.000 1.887 171 Y CB -1.544 36.908 38.460 -0.013 0.000 1.594 171 Y HN 0.596 nan 8.280 nan 0.000 0.668 172 K N -0.461 119.944 120.400 0.009 0.000 2.276 172 K HA 0.187 4.506 4.320 -0.000 0.000 0.198 172 K C 0.742 177.328 176.600 -0.025 0.000 1.052 172 K CA 0.711 56.984 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 2.078 121.927 119.914 -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 -0.208 61.946 62.300 -0.244 0.000 1.212 173 V CB 0.074 31.643 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 -0.469 55.378 56.100 -0.421 0.000 1.002 174 R CB 0.075 30.140 30.300 -0.393 0.000 1.136 174 R HN 0.956 nan 8.270 nan 0.000 0.509 175 H N 1.602 120.450 119.070 -0.369 0.000 2.607 175 H HA 0.163 4.719 4.556 -0.000 0.000 0.367 175 H C -0.006 175.081 175.328 -0.403 0.000 1.181 175 H CA -0.102 55.759 56.048 -0.312 0.000 1.402 175 H CB 0.904 30.539 29.762 -0.213 0.000 1.474 175 H HN 0.133 nan 8.280 nan 0.000 0.596 176 K N 1.189 121.568 120.400 -0.035 0.000 2.185 176 K HA 0.242 4.561 4.320 -0.000 0.000 0.271 176 K C 1.009 177.613 176.600 0.007 0.000 1.013 176 K CA 0.612 56.909 56.287 0.017 0.000 0.943 176 K CB 1.433 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 0.725 109.564 108.800 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 -0.226 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 -0.114 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 1.080 121.150 120.300 -0.385 0.000 2.571 179 Y HA 0.314 4.864 4.550 -0.000 0.000 0.275 179 Y C 0.387 176.024 175.900 -0.439 0.000 1.179 179 Y CA -0.357 57.493 58.100 -0.418 0.000 1.242 179 Y CB 0.546 38.746 38.460 -0.434 0.000 1.126 179 Y HN 0.415 nan 8.280 nan 0.000 0.524 180 F N 0.860 120.878 119.950 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 -3.313 54.726 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 -0.821 119.136 119.914 0.071 0.000 3.385 182 V HA 0.556 4.676 4.120 -0.000 0.000 0.301 182 V C 0.562 176.671 176.094 0.025 0.000 1.082 182 V CA -0.757 61.571 62.300 0.045 0.000 1.085 182 V CB -0.548 31.291 31.823 0.026 0.000 1.152 182 V HN 0.795 nan 8.190 nan 0.000 0.465 183 A N 2.105 124.921 122.820 -0.007 0.000 2.466 183 A HA 0.466 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 -0.399 51.603 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 0.430 63.338 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 0.427 119.139 118.700 0.020 0.000 2.166 185 N HA -0.110 4.630 4.740 -0.000 0.000 0.186 185 N C 0.708 176.270 175.510 0.086 0.000 1.019 185 N CA 0.967 54.115 53.050 0.164 0.000 0.856 185 N CB -0.456 38.146 38.487 0.193 0.000 0.993 185 N HN 0.132 nan 8.380 nan 0.000 0.426 186 D N 0.717 121.149 120.400 0.054 0.000 2.365 186 D HA 0.073 4.713 4.640 -0.000 0.000 0.237 186 D C -0.091 176.205 176.300 -0.007 0.000 1.190 186 D CA 0.071 54.114 54.000 0.070 0.000 0.867 186 D CB 0.448 41.293 40.800 0.076 0.000 1.050 186 D HN 0.189 nan 8.370 nan 0.000 0.491 187 Q N 2.932 122.689 119.800 -0.073 0.000 2.246 187 Q HA 0.022 4.362 4.340 -0.000 0.000 0.202 187 Q C -0.136 175.559 176.000 -0.509 0.000 0.883 187 Q CA 0.094 55.708 55.803 -0.315 0.000 0.952 187 Q CB 0.583 29.056 28.738 -0.442 0.000 1.078 187 Q HN 0.632 nan 8.270 nan 0.000 0.493 188 Y N -1.463 118.838 120.300 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 -0.135 nan 8.280 nan 0.000 0.551 189 V N 0.155 120.126 119.914 0.096 0.000 2.252 189 V HA -0.327 3.793 4.120 -0.000 0.000 0.249 189 V C 1.747 177.879 176.094 0.063 0.000 1.056 189 V CA 2.410 64.751 62.300 0.068 0.000 1.022 189 V CB -0.182 31.658 31.823 0.028 0.000 0.641 189 V HN 0.409 nan 8.190 nan 0.000 0.445 190 D N -0.464 119.962 120.400 0.044 0.000 2.144 190 D HA -0.115 4.525 4.640 -0.000 0.000 0.200 190 D C 2.117 178.455 176.300 0.064 0.000 0.978 190 D CA 0.951 54.976 54.000 0.041 0.000 0.833 190 D CB -0.175 40.637 40.800 0.020 0.000 0.961 190 D HN 0.325 nan 8.370 nan 0.000 0.470 191 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 1.208 56.115 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 1.752 178.108 176.300 0.092 0.000 1.127 192 R CA 1.595 57.766 56.100 0.118 0.000 0.968 192 R CB -0.317 30.047 30.300 0.106 0.000 0.861 192 R HN 0.441 nan 8.270 nan 0.000 0.440 193 D N 0.467 120.912 120.400 0.075 0.000 2.144 193 D HA -0.110 4.530 4.640 -0.000 0.000 0.200 193 D C 1.666 177.999 176.300 0.056 0.000 0.978 193 D CA 1.199 55.235 54.000 0.060 0.000 0.833 193 D CB 0.015 40.843 40.800 0.047 0.000 0.961 193 D HN 0.177 nan 8.370 nan 0.000 0.470 194 K N -0.157 120.279 120.400 0.059 0.000 2.057 194 K HA -0.020 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 0.808 57.129 56.287 0.057 0.000 0.935 194 K CB -0.054 32.484 32.500 0.065 0.000 0.715 194 K HN 0.139 nan 8.250 nan 0.000 0.439 195 M N 0.371 120.006 119.600 0.059 0.000 2.086 195 M HA -0.177 4.303 4.480 -0.000 0.000 0.261 195 M C 2.222 178.537 176.300 0.025 0.000 1.067 195 M CA 1.234 56.555 55.300 0.035 0.000 1.116 195 M CB -0.338 32.282 32.600 0.034 0.000 1.348 195 M HN 0.103 nan 8.290 nan 0.000 0.407 196 L N 0.190 121.444 121.223 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 2.027 56.897 54.840 0.051 0.000 0.747 196 L CB -1.027 41.075 42.059 0.072 0.000 0.896 196 L HN 0.228 nan 8.230 nan 0.000 0.432 197 T N 0.027 114.603 114.554 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 1.544 63.661 62.100 0.028 0.000 1.142 197 T CB -0.322 68.562 68.868 0.026 0.000 0.866 197 T HN 0.356 nan 8.240 nan 0.000 0.444 198 N N 1.122 119.828 118.700 0.010 0.000 2.188 198 N HA 0.056 4.796 4.740 -0.000 0.000 0.184 198 N C 1.859 177.373 175.510 0.006 0.000 1.018 198 N CA 0.736 53.779 53.050 -0.012 0.000 0.858 198 N CB -0.499 37.991 38.487 0.005 0.000 0.989 198 N HN 0.347 nan 8.380 nan 0.000 0.426 199 L N 0.506 121.718 121.223 -0.020 0.000 2.017 199 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 199 L C 2.140 179.103 176.870 0.155 0.000 1.073 199 L CA 0.889 55.690 54.840 -0.064 0.000 0.745 199 L CB -0.365 41.501 42.059 -0.321 0.000 0.894 199 L HN 0.098 nan 8.230 nan 0.000 0.432 200 I N 0.105 120.730 120.570 0.091 0.000 2.226 200 I HA -0.285 3.884 4.170 -0.000 0.000 0.245 200 I C 1.950 178.112 176.117 0.075 0.000 1.100 200 I CA 1.104 62.464 61.300 0.100 0.000 1.374 200 I CB -0.365 37.674 38.000 0.065 0.000 1.057 200 I HN 0.351 nan 8.210 nan 0.000 0.413 201 N N -0.007 118.722 118.700 0.048 0.000 2.459 201 N HA -0.082 4.657 4.740 -0.000 0.000 0.181 201 N C 1.431 176.954 175.510 0.022 0.000 1.046 201 N CA 0.772 53.833 53.050 0.018 0.000 0.904 201 N CB -0.027 38.453 38.487 -0.011 0.000 0.964 201 N HN 0.089 nan 8.380 nan 0.000 0.444 202 S N -0.939 114.809 115.700 0.080 0.000 2.614 202 S HA 0.332 4.802 4.470 -0.000 0.000 0.230 202 S C 1.127 175.751 174.600 0.040 0.000 0.952 202 S CA 0.261 58.515 58.200 0.091 0.000 0.949 202 S CB -0.060 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 0.869 109.677 108.800 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 0.003 174.804 174.900 -0.165 0.000 0.979 203 G CA -0.408 44.632 45.100 -0.099 0.000 0.641 203 G HN 0.457 nan 8.290 nan 0.000 0.530 204 F N 1.167 121.049 119.950 -0.113 0.000 2.484 204 F HA 0.513 5.040 4.527 -0.000 0.000 0.360 204 F C 1.017 176.765 175.800 -0.088 0.000 1.101 204 F CA -0.578 57.333 58.000 -0.147 0.000 1.251 204 F CB 0.672 39.553 39.000 -0.200 0.000 1.132 204 F HN -0.097 nan 8.300 nan 0.000 0.570 205 I N 5.331 125.931 120.570 0.050 0.000 2.321 205 I HA 0.223 4.392 4.170 -0.000 0.000 0.291 205 I C -0.475 175.651 176.117 0.016 0.000 0.998 205 I CA -0.500 60.805 61.300 0.008 0.000 1.227 205 I CB 1.003 38.958 38.000 -0.074 0.000 1.368 205 I HN 0.304 nan 8.210 nan 0.000 0.466 206 L N 6.930 128.204 121.223 0.085 0.000 2.319 206 L HA 0.473 4.813 4.340 -0.000 0.000 0.281 206 L C 0.383 177.393 176.870 0.233 0.000 1.005 206 L CA -0.024 54.914 54.840 0.164 0.000 0.828 206 L CB 1.901 44.049 42.059 0.148 0.000 1.227 206 L HN 0.701 nan 8.230 nan 0.000 0.415 207 E N 1.830 122.285 120.200 0.425 0.000 4.369 207 E HA 0.295 4.645 4.350 -0.000 0.000 0.215 207 E C 0.560 177.143 176.600 -0.028 0.000 1.019 207 E CA -0.703 55.785 56.400 0.147 0.000 1.158 207 E CB 1.079 30.841 29.700 0.103 0.000 1.929 207 E HN 0.345 nan 8.360 nan 0.000 0.426 208 K N 0.450 120.765 120.400 -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 1.705 57.881 56.287 -0.185 0.000 1.044 208 K CB -0.747 31.637 32.500 -0.193 0.000 0.641 208 K HN 0.424 nan 8.250 nan 0.000 0.636 209 G N 1.670 110.189 108.800 -0.470 0.000 3.782 209 G HA2 0.032 3.992 3.960 -0.000 0.000 0.288 209 G HA3 0.032 3.992 3.960 -0.000 0.000 0.288 209 G C -0.649 173.745 174.900 -0.844 0.000 1.300 209 G CA -0.252 44.568 45.100 -0.467 0.000 1.261 209 G HN 0.269 nan 8.290 nan 0.000 0.591 210 H N 0.824 119.666 119.070 -0.379 0.000 2.597 210 H HA 0.378 4.934 4.556 -0.000 0.000 0.303 210 H C -0.262 174.943 175.328 -0.206 0.000 1.057 210 H CA -0.424 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 4.885 4.556 -0.000 0.000 0.367 211 H C -0.134 175.215 175.328 0.035 0.000 1.172 211 H CA -0.988 55.080 56.048 0.035 0.000 1.186 211 H CB 2.452 32.194 29.762 -0.033 0.000 1.790 211 H HN 0.487 nan 8.280 nan 0.000 0.556 212 E N 1.975 122.269 120.200 0.157 0.000 2.129 212 E HA 0.438 4.788 4.350 -0.000 0.000 0.268 212 E C -1.647 174.954 176.600 0.002 0.000 0.900 212 E CA -0.644 55.808 56.400 0.086 0.000 0.755 212 E CB 1.823 31.573 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 2.876 213 V HA 0.899 5.019 4.120 -0.000 0.000 0.312 213 V C -0.711 175.294 176.094 -0.148 0.000 1.085 213 V CA -0.085 62.107 62.300 -0.181 0.000 0.945 213 V CB 2.077 33.678 31.823 -0.370 0.000 1.017 213 V HN 0.730 nan 8.190 nan 0.000 0.428 214 G N 1.941 110.692 108.800 -0.082 0.000 2.682 214 G HA2 0.596 4.556 3.960 -0.000 0.000 0.300 214 G HA3 0.596 4.556 3.960 -0.000 0.000 0.300 214 G C -1.429 173.588 174.900 0.196 0.000 1.391 214 G CA -0.220 44.875 45.100 -0.007 0.000 0.990 214 G HN 1.031 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 0.869 175.554 174.600 0.140 0.000 1.156 215 S CA 1.004 59.337 58.200 0.223 0.000 1.081 215 S CB 0.104 63.460 63.200 0.260 0.000 1.054 215 S HN 2.552 nan 8.310 nan 0.000 0.482 216 G N 4.351 113.263 108.800 0.186 0.000 2.591 216 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.298 216 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.298 216 G C 0.921 175.929 174.900 0.179 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 0.102 0.000 2.880 217 G HA2 0.374 4.334 3.960 -0.000 0.000 0.209 217 G HA3 0.374 4.334 3.960 -0.000 0.000 0.209 217 G C 0.779 175.394 174.900 -0.475 0.000 1.157 217 G CA 1.285 46.210 45.100 -0.292 0.000 0.779 217 G HN 0.800 nan 8.290 nan 0.000 0.539 218 Q N 0.241 119.755 119.800 -0.477 0.000 2.299 218 Q HA 0.610 4.950 4.340 -0.000 0.000 0.246 218 Q C -0.476 175.124 176.000 -0.666 0.000 0.935 218 Q CA -0.284 54.981 55.803 -0.896 0.000 0.887 218 Q CB 1.244 29.384 28.738 -0.997 0.000 1.223 218 Q HN 0.206 nan 8.270 nan 0.000 0.439 219 A N 3.062 125.307 122.820 -0.957 0.000 2.602 219 A HA 0.694 5.014 4.320 -0.000 0.000 0.290 219 A C -1.671 175.338 177.584 -0.958 0.000 1.114 219 A CA -0.588 50.925 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 0.197 120.134 120.200 -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 1.488 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 4.792 125.565 120.570 0.339 0.000 2.476 221 I HA 0.262 4.432 4.170 -0.000 0.000 0.281 221 I C -0.301 175.946 176.117 0.216 0.000 1.040 221 I CA -0.997 60.478 61.300 0.292 0.000 1.094 221 I CB 1.210 39.436 38.000 0.377 0.000 1.219 221 I HN 0.398 nan 8.210 nan 0.000 0.450 222 N N 6.634 125.372 118.700 0.063 0.000 2.508 222 N HA 0.467 5.207 4.740 -0.000 0.000 0.285 222 N C -1.177 174.261 175.510 -0.120 0.000 1.144 222 N CA -0.279 52.686 53.050 -0.143 0.000 0.978 222 N CB 1.818 40.217 38.487 -0.147 0.000 1.180 222 N HN 0.510 nan 8.380 nan 0.000 0.484 223 Y N -2.687 117.458 120.300 -0.258 0.000 2.715 223 Y HA 0.402 4.952 4.550 -0.000 0.000 0.331 223 Y C 0.062 175.515 175.900 -0.746 0.000 1.197 223 Y CA -1.457 56.340 58.100 -0.506 0.000 1.079 223 Y CB 0.511 38.933 38.460 -0.065 0.000 1.298 223 Y HN 0.536 nan 8.280 nan 0.000 0.477 224 Q N 1.688 121.130 119.800 -0.596 0.000 2.330 224 Q HA 0.233 4.573 4.340 -0.000 0.000 0.279 224 Q C -0.431 175.446 176.000 -0.205 0.000 1.024 224 Q CA -0.515 55.052 55.803 -0.393 0.000 0.900 224 Q CB 0.383 28.909 28.738 -0.353 0.000 1.221 224 Q HN 0.589 nan 8.270 nan 0.000 0.396 225 F N 1.945 121.866 119.950 -0.049 0.000 2.579 225 F HA 0.332 4.859 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 -0.532 57.471 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 0.388 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 -0.257 53.004 53.050 0.353 0.000 0.882 226 N CB 2.010 40.632 38.487 0.225 0.000 1.425 226 N HN 0.863 nan 8.380 nan 0.000 0.517 227 S N 0.528 116.514 115.700 0.477 0.000 2.572 227 S HA 0.144 4.614 4.470 -0.000 0.000 0.279 227 S C 1.931 176.682 174.600 0.253 0.000 1.341 227 S CA -0.485 57.884 58.200 0.282 0.000 1.043 227 S CB 0.661 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 1.434 122.797 121.223 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 2.409 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 -0.296 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 41.018 42.059 -0.047 0.000 0.889 229 L HN 0.399 nan 8.230 nan 0.000 0.432 230 H N -0.358 118.815 119.070 0.171 0.000 2.491 230 H HA 0.088 4.644 4.556 -0.000 0.000 0.290 230 H C 2.151 177.561 175.328 0.136 0.000 1.050 230 H CA 0.979 57.101 56.048 0.124 0.000 1.309 230 H CB -0.554 29.261 29.762 0.088 0.000 1.392 230 H HN 0.551 nan 8.280 nan 0.000 0.554 231 A N 0.821 123.839 122.820 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 1.364 53.639 52.037 0.396 0.000 0.628 231 A CB -0.634 18.640 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 53.522 52.037 -0.358 0.000 0.627 232 A CB -0.458 18.097 19.000 -0.742 0.000 0.815 232 A HN 0.450 nan 8.150 nan 0.000 0.443 233 D N 0.171 120.554 120.400 -0.030 0.000 2.144 233 D HA -0.117 4.523 4.640 -0.000 0.000 0.200 233 D C 1.163 177.483 176.300 0.033 0.000 0.978 233 D CA 1.279 55.324 54.000 0.074 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 54.573 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 0.666 120.397 119.600 0.219 0.000 2.132 235 M HA -0.127 4.353 4.480 -0.000 0.000 0.263 235 M C 1.711 178.081 176.300 0.116 0.000 1.065 235 M CA 1.455 56.887 55.300 0.219 0.000 1.122 235 M CB -0.311 32.339 32.600 0.084 0.000 1.365 235 M HN -0.185 nan 8.290 nan 0.000 0.411 236 Q N -0.101 119.695 119.800 -0.006 0.000 2.124 236 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 236 Q C 2.345 178.385 176.000 0.067 0.000 0.977 236 Q CA 1.501 57.290 55.803 -0.024 0.000 0.850 236 Q CB -0.837 27.880 28.738 -0.036 0.000 0.901 236 Q HN 0.566 nan 8.270 nan 0.000 0.429 237 L N -0.246 121.064 121.223 0.144 0.000 2.056 237 L HA -0.212 4.128 4.340 -0.000 0.000 0.207 237 L C 2.428 179.484 176.870 0.310 0.000 1.078 237 L CA 1.447 56.432 54.840 0.242 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 1.021 121.416 120.300 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 2.078 60.131 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 -0.920 119.401 120.400 -0.133 0.000 2.063 239 K HA -0.261 4.059 4.320 -0.000 0.000 0.208 239 K C 1.976 178.453 176.600 -0.204 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 -0.596 0.000 0.713 239 K HN 0.433 nan 8.250 nan 0.000 0.442 240 Y N 1.691 121.886 120.300 -0.176 0.000 2.145 240 Y HA -0.191 4.359 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 1.341 59.364 58.100 -0.128 0.000 1.148 240 Y CB -0.159 38.269 38.460 -0.053 0.000 0.981 240 Y HN -0.054 nan 8.280 nan 0.000 0.507 241 I N -0.622 119.930 120.570 -0.029 0.000 2.315 241 I HA -0.296 3.874 4.170 -0.000 0.000 0.248 241 I C 2.019 178.022 176.117 -0.189 0.000 1.117 241 I CA 0.716 62.032 61.300 0.028 0.000 1.404 241 I CB -0.337 37.718 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 2.202 242 I HA -0.246 3.923 4.170 -0.000 0.000 0.242 242 I C 2.436 178.315 176.117 -0.397 0.000 1.091 242 I CA 1.662 62.659 61.300 -0.505 0.000 1.368 242 I CB -1.166 36.292 38.000 -0.903 0.000 1.058 242 I HN 0.220 nan 8.210 nan 0.000 0.410 243 K N 0.725 120.932 120.400 -0.323 0.000 2.057 243 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 243 K C 1.762 178.175 176.600 -0.313 0.000 1.049 243 K CA 1.844 57.988 56.287 -0.237 0.000 0.931 243 K CB -0.226 32.164 32.500 -0.185 0.000 0.714 243 K HN 0.367 nan 8.250 nan 0.000 0.440 244 N N -0.566 117.743 118.700 -0.652 0.000 2.416 244 N HA -0.047 4.693 4.740 -0.000 0.000 0.177 244 N C 1.374 176.415 175.510 -0.782 0.000 1.036 244 N CA 0.918 53.395 53.050 -0.956 0.000 0.901 244 N CB 0.218 37.553 38.487 -1.919 0.000 0.976 244 N HN 0.048 nan 8.380 nan 0.000 0.444 245 T N 0.049 114.308 114.554 -0.491 0.000 2.777 245 T HA -0.036 4.314 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 1.170 63.230 62.100 -0.066 0.000 1.141 245 T CB -0.301 68.599 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 1.132 53.169 52.037 -0.000 0.000 0.620 246 A CB -1.086 17.916 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 0.671 56.501 55.803 0.044 0.000 0.910 248 Q CB -0.165 28.639 28.738 0.110 0.000 0.980 248 Q HN 0.281 nan 8.270 nan 0.000 0.491 249 N N -0.549 118.134 118.700 -0.028 0.000 2.389 249 N HA 0.099 4.839 4.740 -0.000 0.000 0.260 249 N C 0.167 175.641 175.510 -0.059 0.000 1.191 249 N CA 0.485 53.522 53.050 -0.022 0.000 0.885 249 N CB 1.536 40.034 38.487 0.019 0.000 1.162 249 N HN 0.257 nan 8.380 nan 0.000 0.512 250 G N 1.158 109.871 108.800 -0.146 0.000 2.153 250 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.252 250 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.252 250 G C 0.225 175.031 174.900 -0.156 0.000 0.994 250 G CA 0.613 45.603 45.100 -0.184 0.000 0.698 250 G HN 0.197 nan 8.290 nan 0.000 0.521 251 K N -0.872 119.451 120.400 -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 56.032 56.287 -0.024 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 -0.155 114.473 114.554 0.123 0.000 3.011 252 T HA 0.424 4.774 4.350 -0.000 0.000 0.303 252 T C -1.315 173.542 174.700 0.263 0.000 0.997 252 T CA -0.547 61.704 62.100 0.252 0.000 1.007 252 T CB 0.850 69.886 68.868 0.281 0.000 1.017 252 T HN 0.134 nan 8.240 nan 0.000 0.443 253 V N 4.083 124.125 119.914 0.213 0.000 2.612 253 V HA 0.794 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 61.867 62.300 0.146 0.000 0.946 253 V CB 1.927 33.724 31.823 -0.043 0.000 1.003 253 V HN 0.988 nan 8.190 nan 0.000 0.459 254 T N 3.103 117.784 114.554 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 0.160 0.000 1.000 254 T CA -0.252 61.996 62.100 0.247 0.000 0.978 254 T CB 0.711 69.759 68.868 0.301 0.000 0.997 254 T HN 0.377 nan 8.240 nan 0.000 0.443 255 F N 3.818 123.874 119.950 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 39.332 39.000 0.136 0.000 1.054 255 F HN 0.531 nan 8.300 nan 0.000 0.565 256 M N -0.053 119.702 119.600 0.258 0.000 2.249 256 M HA 0.185 4.665 4.480 -0.000 0.000 0.340 256 M C -1.995 174.395 176.300 0.150 0.000 1.166 256 M CA -1.258 54.138 55.300 0.159 0.000 1.115 256 M CB 0.281 32.926 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 64.913 63.100 0.074 0.000 0.858 257 P CB 0.121 31.833 31.700 0.020 0.000 0.789 258 K N -1.472 118.951 120.400 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 -1.664 54.637 56.287 0.022 0.000 1.035 258 K CB 0.548 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 -0.308 176.930 177.300 -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 -0.045 121.124 121.223 -0.091 0.000 2.333 260 L HA 0.421 4.761 4.340 -0.000 0.000 0.280 260 L C -0.258 176.684 176.870 0.120 0.000 1.004 260 L CA -1.308 53.517 54.840 -0.026 0.000 0.820 260 L CB 1.628 43.649 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 0.949 176.861 175.800 0.186 0.000 1.115 261 F CA -0.105 57.947 58.000 0.086 0.000 1.160 261 F CB 0.768 39.813 39.000 0.074 0.000 1.123 261 F HN 0.665 nan 8.300 nan 0.000 0.508 262 G N 3.474 112.097 108.800 -0.294 0.000 2.134 262 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.209 262 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.209 262 G C -0.694 174.344 174.900 0.230 0.000 0.993 262 G CA -0.015 45.014 45.100 -0.118 0.000 0.669 262 G HN 0.787 nan 8.290 nan 0.000 0.519 263 D N -0.444 120.069 120.400 0.187 0.000 2.583 263 D HA 0.288 4.928 4.640 -0.000 0.000 0.248 263 D C -0.223 175.976 176.300 -0.169 0.000 1.209 263 D CA -0.615 53.512 54.000 0.213 0.000 0.848 263 D CB 0.961 42.047 40.800 0.478 0.000 1.431 263 D HN 0.066 nan 8.370 nan 0.000 0.436 264 N N 0.107 118.724 118.700 -0.138 0.000 2.356 264 N HA 0.138 4.878 4.740 -0.000 0.000 0.252 264 N C 0.265 175.731 175.510 -0.073 0.000 1.241 264 N CA 0.301 53.170 53.050 -0.302 0.000 0.861 264 N CB 0.510 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 1.212 109.911 108.800 -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 -0.817 114.935 115.700 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 57.898 58.200 0.050 0.000 1.101 266 S CB 1.419 64.678 63.200 0.099 0.000 0.995 266 S HN 0.970 nan 8.310 nan 0.000 0.468 267 G N 1.440 110.234 108.800 -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 -1.099 173.784 174.900 -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 1.541 121.163 119.600 0.036 0.000 1.980 268 M HA 0.327 4.807 4.480 -0.000 0.000 0.282 268 M C -1.057 175.345 176.300 0.169 0.000 0.878 268 M CA -0.496 54.863 55.300 0.099 0.000 0.900 268 M CB 0.321 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 2.714 121.846 119.070 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 30.293 29.762 0.072 0.000 1.493 269 H HN 0.617 nan 8.280 nan 0.000 0.534 270 C N 5.354 124.781 119.300 0.213 0.000 2.271 270 C HA 0.172 4.632 4.460 -0.000 0.000 0.323 270 C C 0.355 175.361 174.990 0.027 0.000 1.245 270 C CA -0.874 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 2.659 121.719 119.070 -0.015 0.000 2.580 271 H HA 0.350 4.905 4.556 -0.000 0.000 0.322 271 H C -0.312 174.836 175.328 -0.300 0.000 1.082 271 H CA 0.235 56.222 56.048 -0.102 0.000 1.383 271 H CB 1.154 30.877 29.762 -0.065 0.000 1.450 271 H HN 0.678 nan 8.280 nan 0.000 0.505 272 Q N 1.348 120.963 119.800 -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 31.283 28.738 -0.806 0.000 1.391 272 Q HN 0.730 nan 8.270 nan 0.000 0.428 273 S N 0.784 116.283 115.700 -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 63.924 63.200 0.077 0.000 1.103 273 S HN 0.522 nan 8.310 nan 0.000 0.453 274 L N 2.216 123.487 121.223 0.080 0.000 2.322 274 L HA 0.733 5.072 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 -0.535 54.410 54.840 0.175 0.000 0.807 274 L CB 1.122 43.239 42.059 0.096 0.000 1.226 274 L HN 0.730 nan 8.230 nan 0.000 0.433 275 W N 1.891 123.170 121.300 -0.035 0.000 2.962 275 W HA 0.653 5.313 4.660 0.000 0.000 0.341 275 W C -0.495 176.022 176.519 -0.004 0.000 1.155 275 W CA -0.784 56.568 57.345 0.012 0.000 1.165 275 W CB 1.706 31.223 29.460 0.095 0.000 1.435 275 W HN 0.204 nan 8.180 nan 0.000 0.546 276 K N 1.679 122.206 120.400 0.212 0.000 2.553 276 K HA 0.195 4.515 4.320 -0.000 0.000 0.250 276 K C -0.849 175.827 176.600 0.127 0.000 0.953 276 K CA -0.373 55.990 56.287 0.127 0.000 0.800 276 K CB 1.240 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 3.025 123.497 120.400 0.120 0.000 2.751 277 D HA -0.195 4.445 4.640 -0.000 0.000 0.233 277 D C 0.577 176.968 176.300 0.152 0.000 1.149 277 D CA 1.847 55.912 54.000 0.108 0.000 0.682 277 D CB -1.105 39.735 40.800 0.068 0.000 1.068 277 D HN 1.114 nan 8.370 nan 0.000 0.429 278 G N -1.440 107.507 108.800 0.246 0.000 2.148 278 G HA2 -0.067 3.892 3.960 -0.000 0.000 0.254 278 G HA3 -0.067 3.892 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 0.272 123.247 122.820 0.258 0.000 2.374 279 A HA 0.921 5.241 4.320 -0.000 0.000 0.317 279 A C -2.385 174.906 177.584 -0.487 0.000 1.094 279 A CA -1.482 50.513 52.037 -0.070 0.000 0.765 279 A CB 2.234 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 0.237 nan 4.420 nan 0.000 0.275 280 P C -0.433 176.521 177.300 -0.575 0.000 1.228 280 P CA -0.003 62.279 63.100 -1.363 0.000 0.786 280 P CB 1.076 32.057 31.700 -1.198 0.000 0.927 281 L N 1.814 122.776 121.223 -0.434 0.000 2.858 281 L HA 0.230 4.569 4.340 -0.000 0.000 0.251 281 L C 2.008 178.794 176.870 -0.140 0.000 1.149 281 L CA 0.699 55.420 54.840 -0.197 0.000 0.955 281 L CB -0.461 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 -1.716 117.787 119.600 -0.161 0.000 2.510 282 M HA 0.101 4.581 4.480 -0.000 0.000 0.256 282 M C 0.330 176.609 176.300 -0.036 0.000 1.132 282 M CA 0.397 55.638 55.300 -0.099 0.000 1.105 282 M CB -0.288 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 1.516 121.719 120.300 -0.163 0.000 2.307 283 Y HA 0.338 4.888 4.550 -0.000 0.000 0.324 283 Y C -0.632 175.206 175.900 -0.103 0.000 1.238 283 Y CA -0.360 57.663 58.100 -0.128 0.000 1.280 283 Y CB 0.773 39.151 38.460 -0.137 0.000 1.248 283 Y HN 0.042 nan 8.280 nan 0.000 0.508 284 D N 3.492 123.337 120.400 -0.925 0.000 2.301 284 D HA 0.078 4.718 4.640 -0.000 0.000 0.203 284 D C -0.111 175.711 176.300 -0.797 0.000 1.300 284 D CA -0.287 53.325 54.000 -0.648 0.000 0.899 284 D CB 0.671 41.288 40.800 -0.305 0.000 1.597 284 D HN 0.782 nan 8.370 nan 0.000 0.538 285 E N 0.517 120.297 120.200 -0.700 0.000 2.130 285 E HA -0.159 4.191 4.350 -0.000 0.000 0.196 285 E C 1.212 177.680 176.600 -0.219 0.000 0.998 285 E CA 1.664 57.839 56.400 -0.375 0.000 0.806 285 E CB 0.011 29.648 29.700 -0.105 0.000 0.738 285 E HN 0.571 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 -0.186 174.462 174.700 -0.088 0.000 1.060 286 T CA -0.245 61.793 62.100 -0.104 0.000 0.962 286 T CB -0.744 68.078 68.868 -0.076 0.000 1.075 286 T HN 0.104 nan 8.240 nan 0.000 0.610 287 Y N 1.334 121.608 120.300 -0.043 0.000 2.320 287 Y HA 0.485 5.035 4.550 -0.000 0.000 0.334 287 Y C 0.837 176.731 175.900 -0.009 0.000 1.055 287 Y CA -0.757 57.329 58.100 -0.024 0.000 1.143 287 Y CB 0.663 39.119 38.460 -0.007 0.000 1.193 287 Y HN 0.434 nan 8.280 nan 0.000 0.477 288 A N 3.820 126.169 122.820 -0.784 0.000 2.847 288 A HA -0.127 4.193 4.320 -0.000 0.000 0.263 288 A C 1.552 178.981 177.584 -0.258 0.000 1.391 288 A CA 1.427 53.098 52.037 -0.609 0.000 0.866 288 A CB -2.409 16.136 19.000 -0.758 0.000 1.057 288 A HN 2.548 nan 8.150 nan 0.000 0.673 289 G N -2.553 106.109 108.800 -0.230 0.000 2.176 289 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.252 289 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.252 289 G C -0.034 174.697 174.900 -0.282 0.000 1.024 289 G CA 0.528 45.456 45.100 -0.288 0.000 0.755 289 G HN 1.487 nan 8.290 nan 0.000 0.507 290 L N 1.427 122.548 121.223 -0.171 0.000 2.312 290 L HA 0.568 4.908 4.340 -0.000 0.000 0.281 290 L C 1.352 178.140 176.870 -0.136 0.000 1.070 290 L CA -0.285 54.489 54.840 -0.109 0.000 0.805 290 L CB 1.525 43.579 42.059 -0.008 0.000 1.174 290 L HN 0.404 nan 8.230 nan 0.000 0.434 291 S N 0.283 115.902 115.700 -0.135 0.000 2.634 291 S HA 0.128 4.598 4.470 -0.000 0.000 0.261 291 S C 0.485 175.002 174.600 -0.140 0.000 1.271 291 S CA -0.606 57.515 58.200 -0.131 0.000 0.985 291 S CB 1.093 64.229 63.200 -0.105 0.000 0.968 291 S HN 0.608 nan 8.310 nan 0.000 0.568 292 D N 0.906 121.220 120.400 -0.144 0.000 2.144 292 D HA -0.007 4.632 4.640 -0.000 0.000 0.199 292 D C 1.993 178.131 176.300 -0.270 0.000 0.984 292 D CA 1.692 55.541 54.000 -0.251 0.000 0.834 292 D CB -0.837 39.888 40.800 -0.124 0.000 0.955 292 D HN 0.670 nan 8.370 nan 0.000 0.465 293 T N 0.240 114.755 114.554 -0.065 0.000 2.708 293 T HA -0.151 4.199 4.350 -0.000 0.000 0.266 293 T C 2.013 176.734 174.700 0.035 0.000 1.037 293 T CA 1.578 63.703 62.100 0.042 0.000 1.146 293 T CB -0.406 68.484 68.868 0.036 0.000 0.865 293 T HN 0.198 nan 8.240 nan 0.000 0.435 294 A N 1.515 124.308 122.820 -0.046 0.000 1.902 294 A HA -0.099 4.220 4.320 -0.000 0.000 0.217 294 A C 2.320 179.861 177.584 -0.071 0.000 1.181 294 A CA 1.635 53.631 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 0.375 nan 8.150 nan 0.000 0.443 295 R N -1.426 118.982 120.500 -0.153 0.000 2.096 295 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 295 R C 2.010 178.210 176.300 -0.167 0.000 1.127 295 R CA 1.547 57.510 56.100 -0.228 0.000 0.968 295 R CB -0.352 29.795 30.300 -0.255 0.000 0.861 295 R HN 0.648 nan 8.270 nan 0.000 0.440 296 H N -1.200 117.853 119.070 -0.028 0.000 2.423 296 H HA -0.143 4.413 4.556 -0.000 0.000 0.297 296 H C 1.590 176.922 175.328 0.005 0.000 1.075 296 H CA 1.295 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 -0.184 4.366 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 1.264 59.355 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 0.007 nan 8.280 nan 0.000 0.507 298 I N -0.322 120.318 120.570 0.118 0.000 2.286 298 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 298 I C 2.602 178.656 176.117 -0.106 0.000 1.115 298 I CA 1.348 62.610 61.300 -0.064 0.000 1.392 298 I CB -0.940 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 0.537 109.286 108.800 -0.085 0.000 2.422 299 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.218 299 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.218 299 G C 1.696 176.562 174.900 -0.057 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 0.824 109.589 108.800 -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 1.989 301 L HA -0.055 4.285 4.340 -0.000 0.000 0.211 301 L C 2.936 179.714 176.870 -0.154 0.000 1.071 301 L CA 0.837 55.539 54.840 -0.231 0.000 0.749 301 L CB -0.452 41.390 42.059 -0.362 0.000 0.890 301 L HN 0.184 nan 8.230 nan 0.000 0.431 302 L N -1.239 119.937 121.223 -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 1.099 55.938 54.840 -0.003 0.000 0.755 302 L CB -0.755 41.321 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 0.084 29.584 29.762 -0.438 0.000 1.389 303 H HN 0.251 nan 8.280 nan 0.000 0.511 304 H N -0.405 118.436 119.070 -0.381 0.000 2.548 304 H HA 0.286 4.841 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 -0.787 0.000 1.394 304 H HN 0.524 nan 8.280 nan 0.000 0.570 305 A N 2.200 125.029 122.820 0.015 0.000 1.915 305 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 305 A C -0.109 177.578 177.584 0.172 0.000 1.198 305 A CA 1.601 53.729 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 2.070 65.237 63.100 0.111 0.000 0.828 306 P CB -0.068 31.662 31.700 0.051 0.000 0.783 307 S N -2.085 113.715 115.700 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 0.621 122.037 121.223 0.321 0.000 2.079 308 L HA -0.047 4.293 4.340 -0.000 0.000 0.210 308 L C 2.031 179.131 176.870 0.383 0.000 1.081 308 L CA 1.253 56.318 54.840 0.376 0.000 0.752 308 L CB -0.434 41.819 42.059 0.324 0.000 0.896 308 L HN 0.322 nan 8.230 nan 0.000 0.433 309 L N -0.142 121.285 121.223 0.340 0.000 2.353 309 L HA -0.137 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 1.525 56.561 54.840 0.326 0.000 0.798 309 L CB -1.019 41.232 42.059 0.320 0.000 0.922 309 L HN 0.224 nan 8.230 nan 0.000 0.445 310 A N -1.939 121.021 122.820 0.234 0.000 2.067 310 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 310 A C 1.922 179.566 177.584 0.100 0.000 1.158 310 A CA 1.360 53.479 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 -2.887 117.233 119.950 0.283 0.000 2.712 311 F HA 0.112 4.638 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 58.935 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 -0.623 114.179 114.554 0.412 0.000 3.035 312 T HA 0.104 4.454 4.350 -0.000 0.000 0.259 312 T C 0.646 175.481 174.700 0.225 0.000 1.078 312 T CA 0.891 63.196 62.100 0.342 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 1.341 120.162 118.700 0.201 0.000 2.711 313 N HA 0.171 4.911 4.740 -0.000 0.000 0.263 313 N C -2.633 172.974 175.510 0.163 0.000 1.667 313 N CA -0.710 52.382 53.050 0.070 0.000 0.785 313 N CB 1.981 40.399 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 0.585 63.842 63.100 0.261 0.000 0.781 314 P CB 0.038 31.988 31.700 0.417 0.000 1.088 315 T N -4.871 109.773 114.554 0.149 0.000 2.930 315 T HA 0.352 4.701 4.350 -0.000 0.000 0.290 315 T C 1.154 175.972 174.700 0.196 0.000 1.052 315 T CA -0.697 61.471 62.100 0.114 0.000 1.017 315 T CB 1.457 70.364 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 2.069 64.466 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 -0.068 118.675 118.700 0.072 0.000 2.381 317 N HA -0.143 4.597 4.740 -0.000 0.000 0.182 317 N C 1.898 177.416 175.510 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 -0.088 115.597 115.700 -0.026 0.000 2.400 318 S HA -0.134 4.336 4.470 -0.000 0.000 0.232 318 S C 0.967 175.334 174.600 -0.389 0.000 1.025 318 S CA 1.041 59.101 58.200 -0.233 0.000 0.993 318 S CB -0.314 62.645 63.200 -0.402 0.000 0.808 318 S HN 0.482 nan 8.310 nan 0.000 0.478 319 Y N 1.024 121.350 120.300 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 0.121 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 -0.092 120.369 120.400 0.103 0.000 2.334 320 K HA 0.095 4.414 4.320 -0.000 0.000 0.195 320 K C 1.888 178.531 176.600 0.073 0.000 1.045 320 K CA 0.308 56.654 56.287 0.098 0.000 1.004 320 K CB 0.260 32.805 32.500 0.074 0.000 0.837 320 K HN 0.330 nan 8.250 nan 0.000 0.510 321 R N 0.365 120.879 120.500 0.023 0.000 2.087 321 R HA 0.080 4.420 4.340 -0.000 0.000 0.216 321 R C 0.195 176.505 176.300 0.018 0.000 1.114 321 R CA 0.244 56.345 56.100 0.001 0.000 1.002 321 R CB 0.143 30.428 30.300 -0.025 0.000 0.903 321 R HN -0.105 nan 8.270 nan 0.000 0.445 322 L N 2.422 123.640 121.223 -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 0.374 55.229 54.840 0.024 0.000 1.162 322 L CB 0.472 42.502 42.059 -0.047 0.000 1.375 322 L HN -0.007 nan 8.230 nan 0.000 0.420 323 V N 3.248 123.223 119.914 0.102 0.000 3.048 323 V HA 0.530 4.650 4.120 -0.000 0.000 0.303 323 V C -2.307 173.846 176.094 0.100 0.000 1.214 323 V CA -1.809 60.560 62.300 0.115 0.000 0.984 323 V CB 2.976 34.877 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 0.282 177.606 177.300 0.040 0.000 1.187 324 P CA 1.434 64.563 63.100 0.049 0.000 0.767 324 P CB 0.338 32.067 31.700 0.049 0.000 0.770 325 G N 2.296 111.092 108.800 -0.006 0.000 2.307 325 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.077 325 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.077 325 G C -0.552 174.278 174.900 -0.116 0.000 0.867 325 G CA -0.530 44.541 45.100 -0.048 0.000 1.246 325 G HN 0.275 nan 8.290 nan 0.000 0.489 326 Y N 3.135 123.381 120.300 -0.090 0.000 2.627 326 Y HA 0.315 4.865 4.550 -0.000 0.000 0.360 326 Y C 0.904 176.750 175.900 -0.091 0.000 1.194 326 Y CA 1.042 59.086 58.100 -0.094 0.000 1.283 326 Y CB -1.129 37.297 38.460 -0.057 0.000 1.229 326 Y HN 0.477 nan 8.280 nan 0.000 0.476 327 E N -1.297 118.885 120.200 -0.030 0.000 2.257 327 E HA -0.198 4.152 4.350 -0.000 0.000 0.217 327 E C 0.041 176.655 176.600 0.023 0.000 1.248 327 E CA 0.072 56.445 56.400 -0.046 0.000 0.691 327 E CB -1.116 28.558 29.700 -0.043 0.000 1.185 327 E HN 0.505 nan 8.360 nan 0.000 0.377 328 A N 1.320 124.163 122.820 0.039 0.000 2.450 328 A HA 0.357 4.677 4.320 -0.000 0.000 0.255 328 A C -1.961 175.646 177.584 0.037 0.000 1.096 328 A CA -1.038 51.031 52.037 0.053 0.000 0.778 328 A CB 0.180 19.218 19.000 0.065 0.000 1.031 328 A HN -0.029 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 31.212 31.700 -0.023 0.000 1.980 330 I N -3.567 117.038 120.570 0.058 0.000 4.139 330 I HA 0.251 4.421 4.170 -0.000 0.000 0.335 330 I C 0.064 176.236 176.117 0.092 0.000 1.327 330 I CA -0.140 61.208 61.300 0.081 0.000 1.112 330 I CB 0.039 38.088 38.000 0.082 0.000 1.058 330 I HN -0.124 nan 8.210 nan 0.000 0.396 331 N N 3.469 122.220 118.700 0.084 0.000 2.406 331 N HA 0.304 5.044 4.740 -0.000 0.000 0.251 331 N C -0.166 175.411 175.510 0.112 0.000 1.069 331 N CA -0.087 53.016 53.050 0.088 0.000 0.947 331 N CB 2.007 40.538 38.487 0.072 0.000 1.111 331 N HN 0.320 nan 8.380 nan 0.000 0.497 332 L N 3.048 124.340 121.223 0.114 0.000 2.544 332 L HA 0.061 4.401 4.340 -0.000 0.000 0.240 332 L C 0.247 177.195 176.870 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 41.275 42.059 0.109 0.000 1.463 332 L HN 0.267 nan 8.230 nan 0.000 0.437 333 V N -2.114 117.889 119.914 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 1.728 33.611 31.823 0.100 0.000 1.068 333 V HN 0.298 nan 8.190 nan 0.000 0.439 334 Y N 0.421 120.757 120.300 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 58.123 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 0.436 116.214 115.700 0.131 0.000 2.636 335 S HA 0.253 4.723 4.470 -0.000 0.000 0.266 335 S C -0.640 174.019 174.600 0.097 0.000 1.147 335 S CA -0.724 57.515 58.200 0.065 0.000 0.815 335 S CB 1.797 65.021 63.200 0.040 0.000 1.119 335 S HN 0.900 nan 8.310 nan 0.000 0.470 336 Q N -0.271 119.574 119.800 0.075 0.000 2.322 336 Q HA 0.318 4.658 4.340 -0.000 0.000 0.250 336 Q C 1.543 177.561 176.000 0.030 0.000 0.853 336 Q CA -0.395 55.426 55.803 0.030 0.000 0.951 336 Q CB 0.314 29.040 28.738 -0.019 0.000 1.114 336 Q HN 0.373 nan 8.270 nan 0.000 0.523 337 R N 0.935 121.458 120.500 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 -0.817 29.503 30.300 0.034 0.000 0.911 337 R HN 0.149 nan 8.270 nan 0.000 0.451 338 N N 1.871 120.592 118.700 0.034 0.000 2.411 338 N HA -0.030 4.710 4.740 -0.000 0.000 0.265 338 N C 0.709 176.233 175.510 0.024 0.000 1.266 338 N CA 0.193 53.263 53.050 0.033 0.000 0.889 338 N CB 0.547 39.056 38.487 0.036 0.000 1.069 338 N HN 0.063 nan 8.380 nan 0.000 0.476 339 R N 0.560 121.070 120.500 0.017 0.000 2.300 339 R HA 0.014 4.354 4.340 -0.000 0.000 0.199 339 R C 1.029 177.328 176.300 -0.002 0.000 0.920 339 R CA 0.332 56.432 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 -0.676 115.031 115.700 0.012 0.000 2.605 340 S HA 0.269 4.739 4.470 -0.000 0.000 0.217 340 S C 0.633 175.253 174.600 0.035 0.000 0.958 340 S CA -0.476 57.734 58.200 0.016 0.000 0.919 340 S CB 0.610 63.813 63.200 0.005 0.000 0.780 340 S HN 0.171 nan 8.310 nan 0.000 0.507 341 A N 0.264 123.108 122.820 0.040 0.000 2.309 341 A HA 0.527 4.847 4.320 -0.000 0.000 0.298 341 A C 1.307 178.943 177.584 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 1.424 120.809 119.300 0.142 0.000 2.401 342 C HA -0.004 4.456 4.460 -0.000 0.000 0.276 342 C C 1.108 176.277 174.990 0.297 0.000 1.233 342 C CA 0.809 59.957 59.018 0.217 0.000 1.753 342 C CB -0.901 27.046 27.740 0.346 0.000 2.029 342 C HN 0.558 nan 8.230 nan 0.000 0.478 343 V N 0.820 120.893 119.914 0.265 0.000 2.495 343 V HA 0.471 4.591 4.120 -0.000 0.000 0.298 343 V C -0.149 176.048 176.094 0.170 0.000 1.031 343 V CA -0.445 61.999 62.300 0.239 0.000 0.871 343 V CB 1.555 33.509 31.823 0.219 0.000 0.988 343 V HN 0.359 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 32.018 30.300 -0.009 0.000 1.180 344 R HN 0.604 nan 8.270 nan 0.000 0.450 345 I N 6.124 126.736 120.570 0.071 0.000 2.306 345 I HA 0.307 4.477 4.170 -0.000 0.000 0.288 345 I C -2.119 174.012 176.117 0.024 0.000 1.036 345 I CA -2.484 58.843 61.300 0.045 0.000 1.221 345 I CB 1.434 39.465 38.000 0.051 0.000 1.385 345 I HN 0.458 nan 8.210 nan 0.000 0.472 346 P HA 0.106 nan 4.420 nan 0.000 0.265 346 P C -0.169 177.148 177.300 0.027 0.000 1.193 346 P CA 0.022 63.156 63.100 0.057 0.000 0.765 346 P CB 0.400 32.169 31.700 0.114 0.000 0.823 347 I N 3.182 123.764 120.570 0.020 0.000 2.389 347 I HA 0.015 4.185 4.170 -0.000 0.000 0.295 347 I C 1.243 177.364 176.117 0.008 0.000 1.117 347 I CA 0.553 61.856 61.300 0.004 0.000 1.317 347 I CB 0.081 38.082 38.000 0.002 0.000 1.431 347 I HN 0.446 nan 8.210 nan 0.000 0.521 348 T N 1.073 115.630 114.554 0.005 0.000 3.040 348 T HA 0.480 4.829 4.350 -0.000 0.000 0.266 348 T C 0.908 175.598 174.700 -0.017 0.000 1.005 348 T CA 0.057 62.154 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 0.824 nan 8.240 nan 0.000 0.531 349 G N 2.348 111.147 108.800 -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 -0.261 44.839 45.100 -0.001 0.000 0.917 349 G HN 1.355 nan 8.290 nan 0.000 0.580 350 S N 1.777 117.455 115.700 -0.036 0.000 2.642 350 S HA 0.697 5.167 4.470 -0.000 0.000 0.309 350 S C -1.333 173.020 174.600 -0.411 0.000 1.125 350 S CA -0.058 58.090 58.200 -0.087 0.000 1.055 350 S CB 2.262 65.454 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 62.642 63.100 -0.669 0.000 1.549 351 P CB 0.575 31.989 31.700 -0.477 0.000 1.380 352 K N 0.495 120.771 120.400 -0.206 0.000 2.365 352 K HA 0.171 4.491 4.320 -0.000 0.000 0.199 352 K C 1.775 178.428 176.600 0.089 0.000 1.045 352 K CA 1.192 57.478 56.287 -0.001 0.000 0.962 352 K CB -0.145 32.450 32.500 0.158 0.000 0.759 352 K HN 0.035 nan 8.250 nan 0.000 0.469 353 A N 1.112 123.913 122.820 -0.031 0.000 2.252 353 A HA 0.036 4.356 4.320 -0.000 0.000 0.213 353 A C 0.624 178.198 177.584 -0.018 0.000 1.188 353 A CA -0.065 51.959 52.037 -0.021 0.000 0.863 353 A CB 0.165 19.140 19.000 -0.042 0.000 0.893 353 A HN -0.040 nan 8.150 nan 0.000 0.495 354 K N 2.098 122.484 120.400 -0.023 0.000 2.416 354 K HA 0.273 4.592 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 2.611 123.109 120.500 -0.002 0.000 2.728 355 R HA 0.481 4.821 4.340 -0.000 0.000 0.274 355 R C -1.497 174.776 176.300 -0.044 0.000 1.030 355 R CA -1.120 54.956 56.100 -0.039 0.000 0.876 355 R CB 0.189 30.479 30.300 -0.016 0.000 1.259 355 R HN 0.345 nan 8.270 nan 0.000 0.468 356 L N -1.615 119.539 121.223 -0.115 0.000 2.334 356 L HA 0.661 5.000 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 2.680 122.793 120.200 -0.146 0.000 2.145 357 E HA 0.284 4.634 4.350 -0.000 0.000 0.262 357 E C -1.756 174.828 176.600 -0.027 0.000 0.883 357 E CA -0.567 55.655 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 5.320 125.199 119.950 -0.118 0.000 2.404 358 F HA 0.269 4.796 4.527 -0.000 0.000 0.359 358 F C 1.046 176.854 175.800 0.012 0.000 1.134 358 F CA -0.488 57.514 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 2.037 178.230 176.300 -0.180 0.000 1.010 359 R CA 0.776 56.753 56.100 -0.204 0.000 1.008 359 R CB -0.003 30.123 30.300 -0.290 0.000 0.923 359 R HN 0.527 nan 8.270 nan 0.000 0.469 360 S N 1.096 116.493 115.700 -0.505 0.000 2.382 360 S HA -0.006 4.464 4.470 -0.000 0.000 0.228 360 S C -1.736 172.693 174.600 -0.284 0.000 1.027 360 S CA 0.619 58.569 58.200 -0.415 0.000 0.991 360 S CB -0.742 62.137 63.200 -0.534 0.000 0.823 360 S HN 0.189 nan 8.310 nan 0.000 0.469 361 P HA 0.160 nan 4.420 nan 0.000 0.270 361 P C -0.590 176.732 177.300 0.037 0.000 1.227 361 P CA 0.152 63.224 63.100 -0.048 0.000 0.788 361 P CB 0.348 32.099 31.700 0.085 0.000 0.926 362 D N -2.451 117.997 120.400 0.079 0.000 2.592 362 D HA 0.333 4.973 4.640 -0.000 0.000 0.263 362 D C -0.674 175.715 176.300 0.149 0.000 1.132 362 D CA -0.765 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 -1.241 114.571 115.700 0.187 0.000 2.552 363 S HA 0.181 4.651 4.470 -0.000 0.000 0.246 363 S C 0.806 175.494 174.600 0.146 0.000 1.019 363 S CA -0.162 58.142 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 -0.049 115.734 115.700 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 0.166 63.425 63.200 0.098 0.000 0.776 364 S HN 0.610 nan 8.310 nan 0.000 0.517 365 G N 1.157 110.038 108.800 0.135 0.000 3.340 365 G HA2 0.385 4.345 3.960 -0.000 0.000 0.176 365 G HA3 0.385 4.345 3.960 -0.000 0.000 0.176 365 G C -1.248 173.741 174.900 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 1.444 120.265 118.700 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 51.164 53.050 0.102 0.000 0.938 366 N CB 2.628 41.242 38.487 0.212 0.000 1.144 366 N HN 0.005 nan 8.380 nan 0.000 0.500 367 P HA -0.114 nan 4.420 nan 0.000 0.220 367 P C 0.797 177.548 177.300 -0.915 0.000 1.148 367 P CA 1.164 63.781 63.100 -0.806 0.000 0.803 367 P CB 0.204 31.330 31.700 -0.956 0.000 0.782 368 Y N 0.212 120.276 120.300 -0.392 0.000 2.163 368 Y HA -0.106 4.444 4.550 -0.000 0.000 0.288 368 Y C 2.766 178.513 175.900 -0.255 0.000 1.136 368 Y CA 0.866 58.791 58.100 -0.291 0.000 1.147 368 Y CB -1.201 37.144 38.460 -0.192 0.000 0.987 368 Y HN -0.208 nan 8.280 nan 0.000 0.509 369 L N -0.898 120.282 121.223 -0.072 0.000 2.109 369 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 369 L C 2.693 179.533 176.870 -0.052 0.000 1.086 369 L CA 0.846 55.589 54.840 -0.161 0.000 0.760 369 L CB -0.874 41.040 42.059 -0.241 0.000 0.910 369 L HN 0.222 nan 8.230 nan 0.000 0.437 370 A N 0.376 123.207 122.820 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 18.222 19.000 0.204 0.000 0.827 370 A HN 0.318 nan 8.150 nan 0.000 0.443 371 F N 0.368 120.285 119.950 -0.054 0.000 2.134 371 F HA -0.191 4.336 4.527 -0.000 0.000 0.299 371 F C 2.927 178.610 175.800 -0.194 0.000 1.097 371 F CA 0.875 58.683 58.000 -0.320 0.000 1.264 371 F CB -0.270 38.277 39.000 -0.755 0.000 1.001 371 F HN 0.191 nan 8.300 nan 0.000 0.479 372 S N 0.413 116.171 115.700 0.096 0.000 2.356 372 S HA -0.199 4.271 4.470 -0.000 0.000 0.223 372 S C 2.240 176.967 174.600 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 1.429 53.443 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 -0.930 118.829 119.600 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 1.265 56.749 55.300 0.307 0.000 1.122 374 M CB -0.322 32.598 32.600 0.533 0.000 1.365 374 M HN 0.466 nan 8.290 nan 0.000 0.411 375 L N 0.170 121.608 121.223 0.357 0.000 2.017 375 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 375 L C 2.463 179.396 176.870 0.104 0.000 1.073 375 L CA 1.413 56.437 54.840 0.306 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 -1.631 30.959 32.600 -0.016 0.000 1.374 376 M HN 0.315 nan 8.290 nan 0.000 0.411 377 A N 0.207 123.096 122.820 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 1.893 53.913 52.037 -0.029 0.000 0.620 377 A CB -1.382 17.592 19.000 -0.043 0.000 0.819 377 A HN 0.501 nan 8.150 nan 0.000 0.442 378 G N -0.283 108.230 108.800 -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 -1.089 0.000 0.777 378 G HN 0.416 nan 8.290 nan 0.000 0.539 379 L N 0.279 121.355 121.223 -0.245 0.000 2.093 379 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 379 L C 2.462 179.354 176.870 0.036 0.000 1.085 379 L CA 1.403 56.237 54.840 -0.011 0.000 0.755 379 L CB -0.315 41.826 42.059 0.136 0.000 0.904 379 L HN 0.221 nan 8.230 nan 0.000 0.435 380 D N 0.014 120.446 120.400 0.053 0.000 2.178 380 D HA -0.125 4.515 4.640 -0.000 0.000 0.202 380 D C 2.130 178.458 176.300 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 41.002 40.800 0.173 0.000 0.953 380 D HN 0.197 nan 8.370 nan 0.000 0.478 381 G N 0.089 108.889 108.800 0.000 0.000 2.403 381 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.216 381 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.216 381 G C 1.697 176.575 174.900 -0.037 0.000 1.154 381 G CA 0.405 45.487 45.100 -0.029 0.000 0.784 381 G HN 0.323 nan 8.290 nan 0.000 0.538 382 I N 0.102 120.673 120.570 0.002 0.000 2.233 382 I HA -0.087 4.083 4.170 -0.000 0.000 0.243 382 I C 2.785 178.861 176.117 -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 0.653 121.034 120.400 -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 -0.032 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 1.092 119.738 118.700 -0.090 0.000 2.268 384 N HA 0.021 4.761 4.740 -0.000 0.000 0.204 384 N C -0.677 174.706 175.510 -0.212 0.000 1.124 384 N CA 0.175 53.155 53.050 -0.117 0.000 0.838 384 N CB 0.609 39.048 38.487 -0.081 0.000 0.994 384 N HN 0.085 nan 8.380 nan 0.000 0.489 385 K N 0.852 121.034 120.400 -0.363 0.000 3.078 385 K HA -0.177 4.143 4.320 -0.000 0.000 0.261 385 K C -0.314 176.021 176.600 -0.441 0.000 0.947 385 K CA 0.418 56.238 56.287 -0.777 0.000 0.702 385 K CB -1.503 30.645 32.500 -0.587 0.000 1.318 385 K HN 0.374 nan 8.250 nan 0.000 0.473 386 I N 1.943 122.374 120.570 -0.231 0.000 2.662 386 I HA -0.063 4.107 4.170 -0.000 0.000 0.285 386 I C 0.987 177.128 176.117 0.040 0.000 1.161 386 I CA 0.446 61.676 61.300 -0.117 0.000 1.415 386 I CB 0.288 38.193 38.000 -0.158 0.000 1.385 386 I HN 0.070 nan 8.210 nan 0.000 0.552 387 E N 8.792 129.004 120.200 0.020 0.000 2.167 387 E HA 0.314 4.664 4.350 -0.000 0.000 0.284 387 E C -2.061 174.543 176.600 0.006 0.000 1.016 387 E CA -1.734 54.700 56.400 0.056 0.000 0.817 387 E CB 0.966 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 -0.211 177.140 177.300 0.085 0.000 1.228 388 P CA -0.361 62.741 63.100 0.003 0.000 0.786 388 P CB 0.810 32.431 31.700 -0.131 0.000 0.927 389 Q N 1.576 121.431 119.800 0.091 0.000 2.474 389 Q HA 0.331 4.671 4.340 -0.000 0.000 0.256 389 Q C -0.092 175.975 176.000 0.112 0.000 1.048 389 Q CA -0.724 55.126 55.803 0.077 0.000 0.922 389 Q CB 0.040 28.810 28.738 0.054 0.000 1.288 389 Q HN 0.505 nan 8.270 nan 0.000 0.484 390 A N 3.051 125.884 122.820 0.022 0.000 2.584 390 A HA 0.167 4.486 4.320 -0.000 0.000 0.239 390 A C -1.814 175.664 177.584 -0.177 0.000 1.043 390 A CA -0.810 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 -0.779 176.289 177.300 -0.386 0.000 1.223 391 P CA -0.066 62.601 63.100 -0.722 0.000 0.785 391 P CB 0.724 31.534 31.700 -1.483 0.000 0.923 392 V N 2.343 122.116 119.914 -0.233 0.000 2.443 392 V HA 0.170 4.290 4.120 -0.000 0.000 0.293 392 V C 0.488 176.549 176.094 -0.054 0.000 1.021 392 V CA -0.116 62.116 62.300 -0.113 0.000 0.848 392 V CB 1.494 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 2.073 122.454 120.400 -0.032 0.000 2.379 393 D HA 0.117 4.757 4.640 -0.000 0.000 0.208 393 D C 0.657 176.965 176.300 0.014 0.000 1.065 393 D CA 0.131 54.139 54.000 0.013 0.000 0.848 393 D CB 0.774 41.601 40.800 0.044 0.000 0.949 393 D HN 0.469 nan 8.370 nan 0.000 0.509 394 K N 1.658 122.060 120.400 0.004 0.000 2.295 394 K HA 0.022 4.342 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 -0.333 55.960 56.287 0.010 0.000 0.953 394 K CB 0.957 33.459 32.500 0.003 0.000 0.956 394 K HN -0.118 nan 8.250 nan 0.000 0.477 395 D N 3.030 123.450 120.400 0.034 0.000 2.451 395 D HA -0.068 4.572 4.640 -0.000 0.000 0.254 395 D C 0.950 177.294 176.300 0.073 0.000 1.204 395 D CA 0.317 54.352 54.000 0.058 0.000 0.896 395 D CB 0.656 41.495 40.800 0.065 0.000 1.136 395 D HN 0.418 nan 8.370 nan 0.000 0.499 396 L N 4.437 125.709 121.223 0.083 0.000 2.191 396 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 396 L C 2.156 179.121 176.870 0.157 0.000 1.103 396 L CA 0.815 55.710 54.840 0.091 0.000 0.769 396 L CB -0.304 41.799 42.059 0.073 0.000 0.908 396 L HN 0.622 nan 8.230 nan 0.000 0.438 397 Y N 1.516 121.820 120.300 0.007 0.000 2.089 397 Y HA -0.202 4.348 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 0.798 58.900 58.100 0.004 0.000 1.123 397 Y CB 0.252 38.711 38.460 -0.003 0.000 0.980 397 Y HN 0.225 nan 8.280 nan 0.000 0.493 398 E N 1.861 122.062 120.200 0.002 0.000 1.924 398 E HA 0.231 4.581 4.350 -0.000 0.000 0.261 398 E C -1.598 174.986 176.600 -0.025 0.000 1.088 398 E CA -0.136 56.202 56.400 -0.103 0.000 0.909 398 E CB 0.628 30.245 29.700 -0.139 0.000 1.112 398 E HN 0.227 nan 8.360 nan 0.000 0.425 399 L N 3.665 124.885 121.223 -0.005 0.000 2.408 399 L HA 0.393 4.733 4.340 -0.000 0.000 0.268 399 L C -2.522 174.348 176.870 0.000 0.000 0.986 399 L CA -2.229 52.615 54.840 0.006 0.000 0.820 399 L CB 2.161 44.236 42.059 0.028 0.000 1.303 399 L HN 0.227 nan 8.230 nan 0.000 0.411 400 P HA 0.091 nan 4.420 nan 0.000 0.258 400 P C -2.273 175.030 177.300 0.005 0.000 1.187 400 P CA -0.845 62.253 63.100 -0.003 0.000 0.767 400 P CB 0.280 31.977 31.700 -0.004 0.000 0.770 401 P HA -0.244 nan 4.420 nan 0.000 0.221 401 P C 1.422 178.731 177.300 0.015 0.000 1.153 401 P CA 1.571 64.679 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 -0.678 119.528 120.200 0.010 0.000 2.170 402 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 402 E C 1.910 178.516 176.600 0.011 0.000 0.981 402 E CA 0.607 57.014 56.400 0.010 0.000 0.830 402 E CB -0.027 29.677 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 1.584 178.193 176.600 0.015 0.000 0.998 403 E CA 0.581 56.986 56.400 0.009 0.000 0.851 403 E CB 0.134 29.837 29.700 0.004 0.000 0.795 403 E HN 0.230 nan 8.360 nan 0.000 0.492 404 A N 0.564 123.397 122.820 0.021 0.000 2.123 404 A HA 0.209 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 52.910 52.037 0.031 0.000 0.728 404 A CB -0.118 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 2.077 179.677 177.584 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 -0.725 114.990 115.700 0.024 0.000 2.575 406 S HA 0.262 4.732 4.470 -0.000 0.000 0.215 406 S C 0.329 174.946 174.600 0.029 0.000 0.966 406 S CA -0.236 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 0.213 nan 8.310 nan 0.000 0.514 407 I N 3.626 124.217 120.570 0.035 0.000 2.306 407 I HA 0.450 4.620 4.170 -0.000 0.000 0.288 407 I C -2.695 173.453 176.117 0.051 0.000 1.036 407 I CA -2.788 58.538 61.300 0.044 0.000 1.221 407 I CB 0.343 38.370 38.000 0.046 0.000 1.385 407 I HN -0.015 nan 8.210 nan 0.000 0.472 408 P HA 0.187 nan 4.420 nan 0.000 0.271 408 P C -0.431 176.911 177.300 0.070 0.000 1.216 408 P CA -0.291 62.844 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 0.568 120.410 119.800 0.071 0.000 2.248 409 Q HA 0.389 4.729 4.340 -0.000 0.000 0.263 409 Q C 0.115 176.172 176.000 0.095 0.000 1.007 409 Q CA -0.495 55.357 55.803 0.083 0.000 0.877 409 Q CB 1.096 29.880 28.738 0.077 0.000 1.315 409 Q HN 0.482 nan 8.270 nan 0.000 0.454 410 T N -1.550 113.074 114.554 0.117 0.000 2.868 410 T HA 0.449 4.799 4.350 -0.000 0.000 0.292 410 T C -2.236 172.550 174.700 0.143 0.000 1.028 410 T CA -1.478 60.708 62.100 0.143 0.000 1.059 410 T CB 0.153 69.125 68.868 0.173 0.000 0.991 410 T HN 0.192 nan 8.240 nan 0.000 0.531 411 P HA 0.168 nan 4.420 nan 0.000 0.269 411 P C 0.898 178.281 177.300 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 -2.457 112.129 114.554 0.053 0.000 3.105 412 T HA 0.274 4.624 4.350 -0.000 0.000 0.253 412 T C 0.292 174.923 174.700 -0.116 0.000 1.047 412 T CA 0.004 62.161 62.100 0.095 0.000 0.944 412 T CB -0.132 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 -0.170 119.337 119.800 -0.489 0.000 2.377 413 Q HA 0.571 4.911 4.340 -0.000 0.000 0.279 413 Q C 0.209 175.605 176.000 -1.007 0.000 1.049 413 Q CA -0.763 54.635 55.803 -0.674 0.000 0.825 413 Q CB 2.059 30.636 28.738 -0.268 0.000 1.401 413 Q HN 0.087 nan 8.270 nan 0.000 0.404 414 L N 1.687 122.385 121.223 -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 -0.557 41.479 42.059 -0.038 0.000 0.896 414 L HN 0.862 nan 8.230 nan 0.000 0.432 415 S N -1.575 114.024 115.700 -0.169 0.000 2.400 415 S HA -0.199 4.270 4.470 -0.000 0.000 0.232 415 S C 1.696 176.248 174.600 -0.080 0.000 1.025 415 S CA 1.230 59.373 58.200 -0.096 0.000 0.993 415 S CB -0.751 62.403 63.200 -0.077 0.000 0.808 415 S HN 0.513 nan 8.310 nan 0.000 0.478 416 D N 1.876 122.204 120.400 -0.120 0.000 2.077 416 D HA -0.070 4.570 4.640 -0.000 0.000 0.196 416 D C 2.399 178.682 176.300 -0.029 0.000 0.986 416 D CA 1.773 55.729 54.000 -0.074 0.000 0.829 416 D CB -0.809 39.931 40.800 -0.101 0.000 0.983 416 D HN 0.491 nan 8.370 nan 0.000 0.453 417 V N -0.429 119.465 119.914 -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 1.041 63.375 62.300 0.057 0.000 1.064 417 V CB -0.541 31.370 31.823 0.146 0.000 0.670 417 V HN 0.057 nan 8.190 nan 0.000 0.461 418 I N 1.062 121.649 120.570 0.029 0.000 2.353 418 I HA -0.105 4.065 4.170 -0.000 0.000 0.248 418 I C 2.357 178.501 176.117 0.044 0.000 1.119 418 I CA 1.706 63.027 61.300 0.034 0.000 1.417 418 I CB -1.242 36.758 38.000 0.001 0.000 1.078 418 I HN 0.342 nan 8.210 nan 0.000 0.421 419 D N 0.706 121.124 120.400 0.030 0.000 2.117 419 D HA -0.138 4.501 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 0.260 120.801 120.500 0.068 0.000 2.092 420 R HA -0.048 4.291 4.340 -0.000 0.000 0.231 420 R C 2.285 178.666 176.300 0.135 0.000 1.119 420 R CA 0.242 56.395 56.100 0.089 0.000 0.970 420 R CB -1.009 29.341 30.300 0.083 0.000 0.864 420 R HN 0.253 nan 8.270 nan 0.000 0.440 421 L N 1.616 122.922 121.223 0.138 0.000 2.056 421 L HA -0.082 4.258 4.340 -0.000 0.000 0.207 421 L C 2.278 179.291 176.870 0.240 0.000 1.078 421 L CA 1.815 56.758 54.840 0.172 0.000 0.749 421 L CB -0.495 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 -0.609 119.696 120.200 0.175 0.000 2.110 422 E HA -0.222 4.127 4.350 -0.000 0.000 0.193 422 E C 2.014 178.784 176.600 0.283 0.000 0.988 422 E CA 1.139 57.660 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 0.308 123.238 122.820 0.182 0.000 1.970 423 A HA -0.068 4.251 4.320 -0.000 0.000 0.216 423 A C 0.685 178.317 177.584 0.081 0.000 1.170 423 A CA 1.190 53.296 52.037 0.115 0.000 0.645 423 A CB 0.150 19.199 19.000 0.081 0.000 0.816 423 A HN 0.310 nan 8.150 nan 0.000 0.447 424 D N -1.195 119.286 120.400 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 53.593 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 0.420 nan 8.370 nan 0.000 0.558 425 H N 1.793 120.915 119.070 0.086 0.000 3.124 425 H HA 0.266 4.822 4.556 -0.000 0.000 0.250 425 H C 0.364 175.580 175.328 -0.188 0.000 1.184 425 H CA -0.246 55.748 56.048 -0.089 0.000 1.013 425 H CB 0.198 29.894 29.762 -0.109 0.000 1.891 425 H HN 0.206 nan 8.280 nan 0.000 0.687 426 E N 1.704 121.825 120.200 -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 1.608 57.953 56.400 -0.092 0.000 0.811 426 E CB -0.413 29.261 29.700 -0.042 0.000 0.746 426 E HN 0.777 nan 8.360 nan 0.000 0.466 427 Y N -1.497 118.700 120.300 -0.171 0.000 2.333 427 Y HA -0.096 4.453 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 0.389 58.354 58.100 -0.226 0.000 1.228 427 Y CB -0.279 37.905 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 2.525 179.198 176.870 -0.329 0.000 1.087 428 L CA 2.202 56.536 54.840 -0.843 0.000 0.767 428 L CB -1.613 39.741 42.059 -1.176 0.000 0.917 428 L HN 0.597 nan 8.230 nan 0.000 0.441 429 T N -3.596 110.828 114.554 -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 1.555 121.621 120.200 -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 0.296 29.838 29.700 -0.263 0.000 0.934 430 E HN 0.540 nan 8.360 nan 0.000 0.452 431 G N 2.747 111.353 108.800 -0.324 0.000 2.186 431 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.266 431 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.266 431 G C 0.956 175.759 174.900 -0.162 0.000 0.982 431 G CA 0.731 45.705 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 -0.300 119.488 119.950 -0.270 0.000 2.507 434 F HA 0.527 5.054 4.527 -0.000 0.000 0.327 434 F C 0.530 176.217 175.800 -0.190 0.000 1.068 434 F CA -0.626 57.217 58.000 -0.263 0.000 0.965 434 F CB 1.754 40.556 39.000 -0.330 0.000 1.192 434 F HN -0.038 nan 8.300 nan 0.000 0.476 435 T N -1.667 112.896 114.554 0.016 0.000 2.918 435 T HA 0.288 4.638 4.350 -0.000 0.000 0.286 435 T C 0.615 175.332 174.700 0.028 0.000 1.026 435 T CA -0.954 61.145 62.100 -0.002 0.000 1.031 435 T CB 1.362 70.202 68.868 -0.047 0.000 1.046 435 T HN 0.443 nan 8.240 nan 0.000 0.479 436 N N 1.155 119.878 118.700 0.038 0.000 2.205 436 N HA -0.136 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 54.621 53.050 0.039 0.000 0.862 436 N CB -0.472 38.075 38.487 0.100 0.000 0.986 436 N HN 0.902 nan 8.380 nan 0.000 0.429 437 D N 0.780 121.193 120.400 0.022 0.000 2.092 437 D HA -0.147 4.493 4.640 -0.000 0.000 0.193 437 D C 1.994 178.320 176.300 0.045 0.000 0.994 437 D CA 0.701 54.718 54.000 0.029 0.000 0.828 437 D CB -0.198 40.609 40.800 0.012 0.000 0.963 437 D HN 0.074 nan 8.370 nan 0.000 0.450 438 L N 0.352 121.590 121.223 0.025 0.000 2.042 438 L HA -0.051 4.289 4.340 -0.000 0.000 0.210 438 L C 2.231 179.201 176.870 0.168 0.000 1.076 438 L CA 1.579 56.456 54.840 0.061 0.000 0.749 438 L CB -0.613 41.437 42.059 -0.016 0.000 0.893 438 L HN 0.272 nan 8.230 nan 0.000 0.432 439 I N -0.559 120.086 120.570 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 1.490 62.858 61.300 0.113 0.000 1.374 439 I CB -0.333 37.577 38.000 -0.149 0.000 1.057 439 I HN 0.364 nan 8.210 nan 0.000 0.413 440 E N 0.073 120.305 120.200 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 0.643 115.302 114.554 0.175 0.000 2.777 441 T HA -0.175 4.175 4.350 -0.000 0.000 0.266 441 T C 1.241 176.121 174.700 0.299 0.000 1.040 441 T CA 0.830 63.062 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 1.666 63.016 61.300 0.083 0.000 1.374 443 I CB -0.753 37.297 38.000 0.083 0.000 1.057 443 I HN -0.166 nan 8.210 nan 0.000 0.413 444 S N 0.456 116.205 115.700 0.082 0.000 2.368 444 S HA -0.167 4.303 4.470 -0.000 0.000 0.224 444 S C 1.867 176.488 174.600 0.034 0.000 1.029 444 S CA 1.186 59.420 58.200 0.056 0.000 0.988 444 S CB -0.436 62.814 63.200 0.083 0.000 0.838 444 S HN 0.383 nan 8.310 nan 0.000 0.462 445 F N 2.814 122.720 119.950 -0.073 0.000 2.069 445 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 445 F C 2.186 177.868 175.800 -0.196 0.000 1.113 445 F CA 1.473 59.399 58.000 -0.123 0.000 1.214 445 F CB -0.088 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 0.424 120.802 120.400 -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 1.463 57.668 56.287 -0.137 0.000 0.931 446 K CB -0.590 31.765 32.500 -0.240 0.000 0.714 446 K HN 0.359 nan 8.250 nan 0.000 0.440 447 R N 0.884 121.324 120.500 -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 1.391 57.443 56.100 -0.081 0.000 0.963 447 R CB -0.082 30.189 30.300 -0.048 0.000 0.858 447 R HN 0.344 nan 8.270 nan 0.000 0.435 448 E N -0.109 120.012 120.200 -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 0.629 56.941 56.400 -0.148 0.000 0.820 448 E CB 0.165 29.784 29.700 -0.134 0.000 0.770 448 E HN 0.279 nan 8.360 nan 0.000 0.462 449 N N 0.419 118.916 118.700 -0.337 0.000 2.356 449 N HA 0.006 4.746 4.740 -0.000 0.000 0.178 449 N C 0.484 175.836 175.510 -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 0.063 120.144 120.200 -0.198 0.000 2.676 450 E HA 0.060 4.410 4.350 -0.000 0.000 0.222 450 E C 0.433 176.982 176.600 -0.085 0.000 0.968 450 E CA -0.192 56.136 56.400 -0.121 0.000 1.090 450 E CB 0.888 30.533 29.700 -0.092 0.000 1.066 450 E HN 0.072 nan 8.360 nan 0.000 0.496 451 E N 1.068 121.232 120.200 -0.060 0.000 2.994 451 E HA -0.295 4.055 4.350 -0.000 0.000 0.250 451 E C -1.178 175.396 176.600 -0.043 0.000 1.050 451 E CA 2.497 58.868 56.400 -0.048 0.000 1.712 451 E CB -1.255 28.413 29.700 -0.053 0.000 1.582 451 E HN 0.250 nan 8.360 nan 0.000 0.380 452 P HA -0.119 nan 4.420 nan 0.000 0.216 452 P C 1.797 179.078 177.300 -0.033 0.000 1.153 452 P CA 1.860 64.931 63.100 -0.049 0.000 0.858 452 P CB -0.013 31.644 31.700 -0.072 0.000 0.789 453 V N -0.408 119.486 119.914 -0.034 0.000 2.379 453 V HA -0.201 3.919 4.120 -0.000 0.000 0.245 453 V C 2.273 178.374 176.094 0.010 0.000 1.044 453 V CA 2.066 64.356 62.300 -0.016 0.000 1.036 453 V CB -1.365 30.447 31.823 -0.018 0.000 0.664 453 V HN 0.131 nan 8.190 nan 0.000 0.453 454 N N 0.787 119.488 118.700 0.002 0.000 2.223 454 N HA -0.150 4.590 4.740 -0.000 0.000 0.185 454 N C 1.640 177.161 175.510 0.018 0.000 1.016 454 N CA 1.786 54.843 53.050 0.011 0.000 0.863 454 N CB -0.275 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 -2.980 117.597 120.570 0.011 0.000 3.251 455 I HA 0.126 4.296 4.170 -0.000 0.000 0.277 455 I C -0.084 176.055 176.117 0.037 0.000 1.268 455 I CA 0.239 61.549 61.300 0.017 0.000 1.449 455 I CB -0.041 37.963 38.000 0.005 0.000 1.083 455 I HN -0.094 nan 8.210 nan 0.000 0.464 456 R N 2.724 123.251 120.500 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 -1.771 54.371 56.100 0.070 0.000 0.887 456 R CB 0.390 30.717 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 -0.816 176.672 177.300 0.314 0.000 1.193 457 P CA 0.196 63.448 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 4.274 123.478 119.070 0.223 0.000 2.525 458 H HA 0.175 4.731 4.556 -0.000 0.000 0.339 458 H C -1.452 174.071 175.328 0.325 0.000 1.109 458 H CA -1.718 54.457 56.048 0.213 0.000 1.352 458 H CB 0.965 30.825 29.762 0.163 0.000 1.461 458 H HN 0.325 nan 8.280 nan 0.000 0.533 459 P HA -0.222 nan 4.420 nan 0.000 0.216 459 P C 0.729 178.325 177.300 0.494 0.000 1.150 459 P CA 1.244 64.535 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 -0.137 4.413 4.550 -0.000 0.000 0.292 460 Y C 1.932 177.890 175.900 0.096 0.000 1.137 460 Y CA 1.225 59.461 58.100 0.226 0.000 1.285 460 Y CB -0.537 37.958 38.460 0.058 0.000 0.991 460 Y HN 0.068 nan 8.280 nan 0.000 0.556 461 E N -1.286 119.047 120.200 0.221 0.000 2.268 461 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 461 E C 1.602 178.133 176.600 -0.115 0.000 0.995 461 E CA 0.934 57.362 56.400 0.048 0.000 0.836 461 E CB -0.251 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 0.524 120.495 119.950 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 -0.181 122.597 122.820 -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 1.390 53.274 52.037 -0.255 0.000 0.620 463 A CB -0.838 17.850 19.000 -0.520 0.000 0.819 463 A HN 0.258 nan 8.150 nan 0.000 0.442 464 L N -2.235 118.629 121.223 -0.598 0.000 2.072 464 L HA -0.004 4.335 4.340 -0.000 0.000 0.205 464 L C 1.574 178.043 176.870 -0.669 0.000 1.079 464 L CA 1.770 56.132 54.840 -0.796 0.000 0.752 464 L CB -0.691 40.570 42.059 -1.330 0.000 0.906 464 L HN 0.555 nan 8.230 nan 0.000 0.436 465 Y N -4.559 115.679 120.300 -0.103 0.000 2.527 465 Y HA 0.106 4.656 4.550 -0.000 0.000 0.247 465 Y C 1.750 177.602 175.900 -0.081 0.000 1.138 465 Y CA -1.096 56.943 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 1.788 122.077 120.300 -0.018 0.000 2.256 466 Y HA -0.237 4.313 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 1.932 60.039 58.100 0.011 0.000 1.203 466 Y CB 0.059 38.571 38.460 0.087 0.000 0.980 466 Y HN 0.036 nan 8.280 nan 0.000 0.530 467 D N 0.005 120.492 120.400 0.145 0.000 2.340 467 D HA 0.017 4.657 4.640 -0.000 0.000 0.220 467 D C 1.020 177.332 176.300 0.019 0.000 1.039 467 D CA 0.717 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 0.424 4.894 4.470 -0.000 0.000 0.265 501 S C -0.742 173.854 174.600 -0.008 0.000 1.342 501 S CA -0.212 57.982 58.200 -0.010 0.000 1.005 501 S CB 1.977 65.169 63.200 -0.012 0.000 0.909 501 S HN 0.054 nan 8.310 nan 0.000 0.555 502 P HA 0.076 nan 4.420 nan 0.000 0.230 502 P C 1.564 178.862 177.300 -0.003 0.000 1.158 502 P CA 1.318 64.416 63.100 -0.004 0.000 0.769 502 P CB -0.844 30.855 31.700 -0.001 0.000 0.807 503 G N 1.363 110.086 108.800 -0.127 0.000 3.417 503 G HA2 -0.496 3.464 3.960 -0.000 0.000 0.234 503 G HA3 -0.496 3.464 3.960 -0.000 0.000 0.234 503 G C 1.420 176.304 174.900 -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 0.948 119.459 118.700 -0.315 0.000 1.955 504 N HA -0.218 4.522 4.740 -0.000 0.000 0.154 504 N C 0.922 176.113 175.510 -0.533 0.000 0.736 504 N CA 2.509 55.356 53.050 -0.339 0.000 0.847 504 N CB -0.268 38.117 38.487 -0.169 0.000 0.914 504 N HN 0.909 nan 8.380 nan 0.000 1.115 602 E N 0.688 120.909 120.200 0.036 0.000 2.536 602 E HA 0.419 4.769 4.350 -0.000 0.000 0.220 602 E C 0.550 177.137 176.600 -0.021 0.000 0.876 602 E CA -0.164 56.240 56.400 0.006 0.000 1.190 602 E CB 0.448 30.149 29.700 0.001 0.000 1.191 602 E HN 0.208 nan 8.360 nan 0.000 0.557 603 K N 0.000 120.377 120.400 -0.038 0.000 2.780 603 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 603 K CA 0.000 56.251 56.287 -0.060 0.000 0.838 603 K CB 0.000 32.452 32.500 -0.079 0.000 1.064 603 K HN 0.000 nan 8.250 nan 0.000 0.543