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 1q7z_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRNRREVSKL LSERVLLLDG AYGTEFMKYG YDDLPEELNI KAPDVVLKVH DATA SEQUENCE RSYIESGSDV ILTNTFGATR MKLRKHGLED KLDPIVRNAV RIARRAAGEK DATA SEQUENCE LVFGDIGPTG ELPYPLGSTL FEEFYENFRE TVEIMVEEGV DGIIFETFSD DATA SEQUENCE ILELKAAVLA AREVSRDVFL IAHMTFDEKG RSLTGTDPAN FAITFDELDI DATA SEQUENCE DALGINCSLG PEEILPIFQE LSQYTDKFLV VEPNAGKPIV ENGKTVYPLK DATA SEQUENCE PHDFAVHIDS YYELGVNIFG GCCGTTPEHV KLFRKVLGNR KPLQRKKKRI DATA SEQUENCE FAVSSPSKLV TFDHFVVIGE RINPAGRKKL WAEMQKGNEE IVIKEAKTQV DATA SEQUENCE EKGAEVLDVN FGIESQIDVR YVEKIVQTLP YVSNVPLSLD IQNVDLTERA DATA SEQUENCE LRAYPGRSLF NSAKVDEEEL EMKINLLKKY GGTLIVLLMG KDVPKSFEER DATA SEQUENCE KEYFEKALKI LERHDFSDRV IFDPGVLPLG AEGKPVEVLK TIEFISSKGF DATA SEQUENCE NTTVGLSNLS FGLPDRSYYN TAFLVLGISK GLSSAIMNPL DETLMKTLNA DATA SEQUENCE TLVILEKKE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.315 176.300 0.026 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 R N 2.516 123.035 120.500 0.032 0.000 2.457 2 R HA 0.506 4.844 4.340 -0.004 0.000 0.284 2 R C -0.251 176.078 176.300 0.048 0.000 1.024 2 R CA -0.457 55.662 56.100 0.032 0.000 1.025 2 R CB 0.709 31.022 30.300 0.022 0.000 1.063 2 R HN 0.468 nan 8.270 nan 0.000 0.493 3 N N 0.695 119.426 118.700 0.052 0.000 2.491 3 N HA 0.106 4.844 4.740 -0.004 0.000 0.279 3 N C 0.710 176.291 175.510 0.118 0.000 1.236 3 N CA -0.891 52.204 53.050 0.075 0.000 0.982 3 N CB 0.531 39.056 38.487 0.063 0.000 1.194 3 N HN 0.523 nan 8.380 nan 0.000 0.582 4 R N -0.161 120.442 120.500 0.171 0.000 2.105 4 R HA -0.141 4.196 4.340 -0.004 0.000 0.239 4 R C 1.470 177.941 176.300 0.284 0.000 1.135 4 R CA 1.370 57.662 56.100 0.320 0.000 0.967 4 R CB -0.537 29.901 30.300 0.231 0.000 0.861 4 R HN 0.720 nan 8.270 nan 0.000 0.442 5 R N 1.051 121.652 120.500 0.168 0.000 2.115 5 R HA -0.016 4.322 4.340 -0.004 0.000 0.226 5 R C 1.568 177.933 176.300 0.108 0.000 1.100 5 R CA 1.420 57.607 56.100 0.145 0.000 0.980 5 R CB -0.327 30.033 30.300 0.100 0.000 0.875 5 R HN 0.399 nan 8.270 nan 0.000 0.445 6 E N 1.209 121.452 120.200 0.073 0.000 2.072 6 E HA -0.086 4.262 4.350 -0.004 0.000 0.191 6 E C 2.112 178.701 176.600 -0.019 0.000 0.985 6 E CA 1.281 57.698 56.400 0.029 0.000 0.801 6 E CB 0.051 29.763 29.700 0.020 0.000 0.750 6 E HN 0.103 nan 8.360 nan 0.000 0.452 7 V N 0.988 120.868 119.914 -0.057 0.000 2.427 7 V HA -0.218 3.899 4.120 -0.004 0.000 0.248 7 V C 2.206 178.113 176.094 -0.310 0.000 1.051 7 V CA 1.674 63.821 62.300 -0.255 0.000 1.048 7 V CB -0.302 31.206 31.823 -0.525 0.000 0.666 7 V HN 0.189 nan 8.190 nan 0.000 0.456 8 S N -0.181 115.487 115.700 -0.053 0.000 2.368 8 S HA -0.231 4.237 4.470 -0.004 0.000 0.225 8 S C 2.018 176.658 174.600 0.066 0.000 1.030 8 S CA 1.807 60.063 58.200 0.093 0.000 0.999 8 S CB -0.294 63.191 63.200 0.475 0.000 0.844 8 S HN 0.529 nan 8.310 nan 0.000 0.459 9 K N 1.791 122.230 120.400 0.065 0.000 2.002 9 K HA -0.044 4.273 4.320 -0.004 0.000 0.209 9 K C 1.958 178.561 176.600 0.006 0.000 1.048 9 K CA 1.120 57.443 56.287 0.060 0.000 0.930 9 K CB -0.887 31.640 32.500 0.045 0.000 0.714 9 K HN 0.240 nan 8.250 nan 0.000 0.438 10 L N 0.799 121.988 121.223 -0.056 0.000 2.012 10 L HA -0.103 4.234 4.340 -0.004 0.000 0.210 10 L C 2.002 178.810 176.870 -0.102 0.000 1.073 10 L CA 1.734 56.526 54.840 -0.079 0.000 0.748 10 L CB -0.586 41.405 42.059 -0.114 0.000 0.891 10 L HN 0.318 nan 8.230 nan 0.000 0.431 11 L N -0.593 120.496 121.223 -0.223 0.000 2.083 11 L HA -0.193 4.144 4.340 -0.004 0.000 0.209 11 L C 2.610 179.469 176.870 -0.019 0.000 1.083 11 L CA 1.446 56.120 54.840 -0.277 0.000 0.752 11 L CB -0.778 40.755 42.059 -0.878 0.000 0.899 11 L HN 0.544 nan 8.230 nan 0.000 0.433 12 S N -0.942 114.819 115.700 0.102 0.000 2.474 12 S HA -0.145 4.322 4.470 -0.004 0.000 0.235 12 S C 1.523 176.202 174.600 0.131 0.000 0.997 12 S CA 0.955 59.291 58.200 0.226 0.000 0.949 12 S CB -0.192 63.153 63.200 0.241 0.000 0.766 12 S HN 0.548 nan 8.310 nan 0.000 0.517 13 E N 0.453 120.698 120.200 0.075 0.000 2.251 13 E HA 0.250 4.597 4.350 -0.004 0.000 0.194 13 E C 0.881 177.513 176.600 0.053 0.000 0.964 13 E CA 0.050 56.485 56.400 0.057 0.000 0.868 13 E CB 0.333 30.052 29.700 0.032 0.000 0.828 13 E HN 0.436 nan 8.360 nan 0.000 0.481 14 R N 0.653 121.176 120.500 0.040 0.000 2.604 14 R HA 0.275 4.612 4.340 -0.004 0.000 0.270 14 R C -1.554 174.770 176.300 0.040 0.000 1.052 14 R CA -0.473 55.650 56.100 0.038 0.000 0.902 14 R CB 1.804 32.108 30.300 0.006 0.000 1.233 14 R HN -0.130 nan 8.270 nan 0.000 0.455 15 V N 5.487 125.444 119.914 0.071 0.000 2.572 15 V HA 0.214 4.331 4.120 -0.004 0.000 0.291 15 V C 0.435 176.548 176.094 0.032 0.000 1.039 15 V CA 0.029 62.382 62.300 0.088 0.000 1.055 15 V CB 0.907 32.809 31.823 0.131 0.000 0.969 15 V HN 0.548 nan 8.190 nan 0.000 0.482 16 L N 4.904 126.142 121.223 0.024 0.000 2.352 16 L HA 0.586 4.924 4.340 -0.004 0.000 0.269 16 L C -0.463 176.419 176.870 0.021 0.000 1.034 16 L CA -0.841 53.993 54.840 -0.011 0.000 0.806 16 L CB 1.614 43.632 42.059 -0.069 0.000 1.244 16 L HN 0.435 nan 8.230 nan 0.000 0.447 17 L N 1.833 123.059 121.223 0.005 0.000 2.296 17 L HA 0.469 4.807 4.340 -0.004 0.000 0.286 17 L C -0.336 176.531 176.870 -0.006 0.000 1.023 17 L CA 0.148 55.016 54.840 0.046 0.000 0.812 17 L CB 1.216 43.318 42.059 0.071 0.000 1.223 17 L HN 0.446 nan 8.230 nan 0.000 0.421 18 L N 2.524 123.742 121.223 -0.010 0.000 2.855 18 L HA 0.407 4.744 4.340 -0.004 0.000 0.204 18 L C 0.117 176.933 176.870 -0.090 0.000 1.206 18 L CA -0.472 54.324 54.840 -0.073 0.000 0.942 18 L CB 0.664 42.677 42.059 -0.077 0.000 1.832 18 L HN 0.816 nan 8.230 nan 0.000 0.522 19 D N -1.329 118.960 120.400 -0.184 0.000 2.538 19 D HA 0.485 5.122 4.640 -0.004 0.000 0.262 19 D C -0.122 175.776 176.300 -0.670 0.000 1.186 19 D CA -0.324 53.401 54.000 -0.460 0.000 1.090 19 D CB 0.262 40.775 40.800 -0.477 0.000 1.187 19 D HN 0.520 nan 8.370 nan 0.000 0.614 20 G N -1.828 106.084 108.800 -1.479 0.000 3.211 20 G HA2 0.599 4.556 3.960 -0.004 0.000 0.262 20 G HA3 0.599 4.556 3.960 -0.004 0.000 0.262 20 G C -0.927 173.621 174.900 -0.586 0.000 1.352 20 G CA -0.547 44.046 45.100 -0.846 0.000 1.004 20 G HN 0.624 nan 8.290 nan 0.000 0.559 21 A N -1.508 121.144 122.820 -0.280 0.000 2.407 21 A HA 0.555 4.872 4.320 -0.004 0.000 0.248 21 A C 0.055 177.462 177.584 -0.296 0.000 1.082 21 A CA 0.091 52.010 52.037 -0.197 0.000 0.785 21 A CB 0.256 19.158 19.000 -0.164 0.000 1.020 21 A HN 0.652 nan 8.150 nan 0.000 0.489 22 Y N 1.222 121.349 120.300 -0.288 0.000 2.506 22 Y HA 0.190 4.737 4.550 -0.004 0.000 0.287 22 Y C 2.529 177.872 175.900 -0.928 0.000 1.147 22 Y CA 0.999 58.733 58.100 -0.610 0.000 1.241 22 Y CB -0.674 37.412 38.460 -0.624 0.000 1.279 22 Y HN 0.748 nan 8.280 nan 0.000 0.527 23 G N 0.235 108.820 108.800 -0.359 0.000 2.529 23 G HA2 -0.352 3.605 3.960 -0.004 0.000 0.219 23 G HA3 -0.352 3.605 3.960 -0.004 0.000 0.219 23 G C 1.673 176.513 174.900 -0.100 0.000 1.177 23 G CA 2.272 47.279 45.100 -0.155 0.000 0.773 23 G HN 0.439 nan 8.290 nan 0.000 0.573 24 T N -0.949 113.536 114.554 -0.114 0.000 2.915 24 T HA 0.010 4.357 4.350 -0.004 0.000 0.269 24 T C 1.956 176.593 174.700 -0.104 0.000 1.071 24 T CA 1.516 63.577 62.100 -0.066 0.000 1.132 24 T CB -0.034 68.803 68.868 -0.051 0.000 0.878 24 T HN 0.243 nan 8.240 nan 0.000 0.479 25 E N 0.804 120.876 120.200 -0.213 0.000 2.112 25 E HA 0.092 4.439 4.350 -0.004 0.000 0.190 25 E C 1.887 178.467 176.600 -0.034 0.000 0.979 25 E CA 0.635 56.891 56.400 -0.240 0.000 0.814 25 E CB -0.443 29.060 29.700 -0.329 0.000 0.762 25 E HN 0.671 nan 8.360 nan 0.000 0.460 26 F N 0.806 120.796 119.950 0.067 0.000 2.126 26 F HA -0.182 4.343 4.527 -0.004 0.000 0.299 26 F C 2.583 178.498 175.800 0.192 0.000 1.096 26 F CA 0.557 58.666 58.000 0.183 0.000 1.255 26 F CB -0.321 38.776 39.000 0.161 0.000 0.997 26 F HN -0.012 nan 8.300 nan 0.000 0.479 27 M N 0.191 119.957 119.600 0.278 0.000 2.159 27 M HA -0.214 4.263 4.480 -0.004 0.000 0.263 27 M C 1.832 178.194 176.300 0.104 0.000 1.063 27 M CA 1.704 57.108 55.300 0.173 0.000 1.110 27 M CB -0.492 32.168 32.600 0.101 0.000 1.374 27 M HN 0.002 nan 8.290 nan 0.000 0.411 28 K N -0.514 119.887 120.400 0.001 0.000 2.283 28 K HA -0.119 4.198 4.320 -0.004 0.000 0.202 28 K C 1.104 177.680 176.600 -0.040 0.000 1.048 28 K CA 1.087 57.317 56.287 -0.096 0.000 0.948 28 K CB -0.048 32.294 32.500 -0.265 0.000 0.742 28 K HN 0.451 nan 8.250 nan 0.000 0.458 29 Y N -0.226 120.169 120.300 0.158 0.000 2.461 29 Y HA 0.080 4.628 4.550 -0.004 0.000 0.277 29 Y C 1.251 177.291 175.900 0.235 0.000 1.182 29 Y CA -0.192 58.029 58.100 0.201 0.000 1.276 29 Y CB 0.993 39.601 38.460 0.246 0.000 1.087 29 Y HN 0.229 nan 8.280 nan 0.000 0.519 30 G N -0.217 108.743 108.800 0.266 0.000 2.132 30 G HA2 -0.319 3.639 3.960 -0.004 0.000 0.234 30 G HA3 -0.319 3.639 3.960 -0.004 0.000 0.234 30 G C -0.622 174.207 174.900 -0.118 0.000 0.989 30 G CA -0.382 44.750 45.100 0.054 0.000 0.676 30 G HN 0.354 nan 8.290 nan 0.000 0.522 31 Y N 0.715 121.089 120.300 0.123 0.000 2.388 31 Y HA 0.499 5.047 4.550 -0.004 0.000 0.328 31 Y C 0.469 176.435 175.900 0.111 0.000 0.963 31 Y CA -1.127 57.024 58.100 0.086 0.000 1.240 31 Y CB 1.634 40.119 38.460 0.042 0.000 1.118 31 Y HN 0.032 nan 8.280 nan 0.000 0.484 32 D N 1.019 121.506 120.400 0.146 0.000 2.349 32 D HA 0.035 4.672 4.640 -0.004 0.000 0.214 32 D C -0.308 176.063 176.300 0.119 0.000 1.063 32 D CA 0.245 54.322 54.000 0.128 0.000 0.847 32 D CB 0.060 40.902 40.800 0.070 0.000 0.933 32 D HN 0.632 nan 8.370 nan 0.000 0.513 33 D N 0.338 120.815 120.400 0.128 0.000 2.390 33 D HA 0.013 4.650 4.640 -0.004 0.000 0.236 33 D C 0.385 176.732 176.300 0.078 0.000 1.189 33 D CA -0.341 53.711 54.000 0.087 0.000 0.887 33 D CB 0.762 41.617 40.800 0.091 0.000 1.198 33 D HN -0.070 nan 8.370 nan 0.000 0.444 34 L N 2.744 123.976 121.223 0.015 0.000 2.628 34 L HA 0.074 4.411 4.340 -0.004 0.000 0.274 34 L C -1.735 175.163 176.870 0.047 0.000 1.209 34 L CA -0.657 54.168 54.840 -0.026 0.000 0.930 34 L CB 0.448 42.406 42.059 -0.170 0.000 1.183 34 L HN 0.314 nan 8.230 nan 0.000 0.492 35 P HA -0.225 nan 4.420 nan 0.000 0.217 35 P C 0.915 178.296 177.300 0.134 0.000 1.162 35 P CA 1.676 64.936 63.100 0.268 0.000 0.901 35 P CB 0.249 32.167 31.700 0.364 0.000 0.793 36 E N -0.855 119.405 120.200 0.099 0.000 2.209 36 E HA -0.211 4.137 4.350 -0.004 0.000 0.196 36 E C 1.907 178.514 176.600 0.011 0.000 0.993 36 E CA 1.046 57.482 56.400 0.061 0.000 0.819 36 E CB -0.727 29.009 29.700 0.061 0.000 0.745 36 E HN 0.308 nan 8.360 nan 0.000 0.477 37 E N 0.463 120.658 120.200 -0.008 0.000 2.268 37 E HA -0.084 4.264 4.350 -0.004 0.000 0.195 37 E C 1.514 178.084 176.600 -0.051 0.000 0.995 37 E CA 0.625 57.013 56.400 -0.020 0.000 0.836 37 E CB -0.160 29.531 29.700 -0.015 0.000 0.763 37 E HN 0.298 nan 8.360 nan 0.000 0.491 38 L N 0.539 121.699 121.223 -0.105 0.000 2.275 38 L HA -0.108 4.230 4.340 -0.004 0.000 0.215 38 L C 1.708 178.475 176.870 -0.170 0.000 1.119 38 L CA 0.616 55.331 54.840 -0.208 0.000 0.790 38 L CB -0.546 41.233 42.059 -0.468 0.000 0.919 38 L HN 0.162 nan 8.230 nan 0.000 0.443 39 N N 0.404 119.045 118.700 -0.098 0.000 2.364 39 N HA -0.114 4.623 4.740 -0.004 0.000 0.183 39 N C 1.750 177.233 175.510 -0.046 0.000 1.022 39 N CA 1.362 54.379 53.050 -0.055 0.000 0.883 39 N CB 0.173 38.654 38.487 -0.009 0.000 0.965 39 N HN 0.460 nan 8.380 nan 0.000 0.438 40 I N 0.299 120.843 120.570 -0.044 0.000 3.194 40 I HA -0.019 4.148 4.170 -0.004 0.000 0.271 40 I C 1.876 177.971 176.117 -0.036 0.000 1.150 40 I CA 0.254 61.536 61.300 -0.030 0.000 1.440 40 I CB 0.182 38.174 38.000 -0.013 0.000 1.276 40 I HN -0.097 nan 8.210 nan 0.000 0.457 41 K N 1.338 121.712 120.400 -0.042 0.000 2.103 41 K HA 0.112 4.430 4.320 -0.004 0.000 0.204 41 K C 0.678 177.247 176.600 -0.052 0.000 1.052 41 K CA 1.132 57.402 56.287 -0.028 0.000 0.945 41 K CB 0.170 32.669 32.500 -0.001 0.000 0.722 41 K HN 0.232 nan 8.250 nan 0.000 0.443 42 A N 1.307 124.047 122.820 -0.134 0.000 3.422 42 A HA 0.218 4.535 4.320 -0.004 0.000 0.271 42 A C -2.254 175.167 177.584 -0.272 0.000 1.104 42 A CA -0.889 51.013 52.037 -0.225 0.000 0.899 42 A CB 0.528 19.273 19.000 -0.425 0.000 1.309 42 A HN -0.083 nan 8.150 nan 0.000 0.580 43 P HA -0.199 nan 4.420 nan 0.000 0.221 43 P C 0.797 178.018 177.300 -0.132 0.000 1.145 43 P CA 1.578 64.600 63.100 -0.130 0.000 0.795 43 P CB 0.120 31.779 31.700 -0.068 0.000 0.775 44 D N 0.235 120.541 120.400 -0.157 0.000 2.178 44 D HA -0.100 4.538 4.640 -0.004 0.000 0.202 44 D C 1.833 178.012 176.300 -0.201 0.000 0.974 44 D CA 0.883 54.795 54.000 -0.146 0.000 0.841 44 D CB -1.076 39.639 40.800 -0.142 0.000 0.953 44 D HN 0.080 nan 8.370 nan 0.000 0.478 45 V N 1.042 120.756 119.914 -0.333 0.000 2.358 45 V HA -0.194 3.923 4.120 -0.004 0.000 0.246 45 V C 2.949 178.941 176.094 -0.171 0.000 1.047 45 V CA 1.077 63.149 62.300 -0.379 0.000 1.035 45 V CB -0.285 31.110 31.823 -0.714 0.000 0.658 45 V HN 0.103 nan 8.190 nan 0.000 0.452 46 V N -0.152 119.631 119.914 -0.217 0.000 2.295 46 V HA -0.235 3.883 4.120 -0.004 0.000 0.246 46 V C 2.389 178.542 176.094 0.099 0.000 1.049 46 V CA 2.030 64.322 62.300 -0.013 0.000 1.024 46 V CB -0.640 31.151 31.823 -0.052 0.000 0.648 46 V HN 0.509 nan 8.190 nan 0.000 0.447 47 L N 0.500 121.774 121.223 0.085 0.000 2.042 47 L HA -0.198 4.139 4.340 -0.004 0.000 0.210 47 L C 2.451 179.399 176.870 0.130 0.000 1.076 47 L CA 2.264 57.195 54.840 0.151 0.000 0.749 47 L CB -0.770 41.329 42.059 0.066 0.000 0.893 47 L HN 0.279 nan 8.230 nan 0.000 0.432 48 K N -1.120 119.306 120.400 0.043 0.000 2.032 48 K HA -0.157 4.160 4.320 -0.004 0.000 0.209 48 K C 1.853 178.507 176.600 0.090 0.000 1.048 48 K CA 1.988 58.287 56.287 0.019 0.000 0.927 48 K CB -0.126 32.299 32.500 -0.125 0.000 0.712 48 K HN 0.314 nan 8.250 nan 0.000 0.441 49 V N 0.918 120.930 119.914 0.163 0.000 2.358 49 V HA -0.217 3.901 4.120 -0.004 0.000 0.246 49 V C 2.281 178.428 176.094 0.088 0.000 1.047 49 V CA 1.660 64.003 62.300 0.071 0.000 1.035 49 V CB -0.684 31.222 31.823 0.139 0.000 0.658 49 V HN 0.412 nan 8.190 nan 0.000 0.452 50 H N 0.686 119.956 119.070 0.333 0.000 2.319 50 H HA -0.082 4.472 4.556 -0.004 0.000 0.299 50 H C 2.573 178.006 175.328 0.175 0.000 1.092 50 H CA 1.760 58.019 56.048 0.353 0.000 1.302 50 H CB -0.170 29.755 29.762 0.272 0.000 1.373 50 H HN 0.366 nan 8.280 nan 0.000 0.497 51 R N 0.462 121.098 120.500 0.227 0.000 2.096 51 R HA -0.105 4.232 4.340 -0.004 0.000 0.235 51 R C 2.622 178.945 176.300 0.038 0.000 1.127 51 R CA 1.402 57.569 56.100 0.110 0.000 0.968 51 R CB -0.122 30.220 30.300 0.069 0.000 0.861 51 R HN 0.367 nan 8.270 nan 0.000 0.440 52 S N -0.268 115.406 115.700 -0.043 0.000 2.382 52 S HA -0.168 4.300 4.470 -0.004 0.000 0.228 52 S C 1.847 176.322 174.600 -0.209 0.000 1.027 52 S CA 0.896 58.991 58.200 -0.175 0.000 0.991 52 S CB -0.476 62.536 63.200 -0.314 0.000 0.823 52 S HN 0.398 nan 8.310 nan 0.000 0.469 53 Y N 0.942 121.243 120.300 0.001 0.000 2.286 53 Y HA 0.140 4.687 4.550 -0.004 0.000 0.293 53 Y C 2.502 178.408 175.900 0.010 0.000 1.124 53 Y CA 0.348 58.440 58.100 -0.014 0.000 1.178 53 Y CB -0.099 38.357 38.460 -0.007 0.000 1.010 53 Y HN 0.228 nan 8.280 nan 0.000 0.536 54 I N 0.551 121.224 120.570 0.172 0.000 2.226 54 I HA -0.249 3.919 4.170 -0.004 0.000 0.245 54 I C 1.827 177.977 176.117 0.054 0.000 1.100 54 I CA 1.677 63.035 61.300 0.096 0.000 1.374 54 I CB -1.025 37.020 38.000 0.075 0.000 1.057 54 I HN 0.370 nan 8.210 nan 0.000 0.413 55 E N 0.246 120.468 120.200 0.036 0.000 2.274 55 E HA -0.094 4.253 4.350 -0.004 0.000 0.194 55 E C 2.025 178.629 176.600 0.007 0.000 0.996 55 E CA 0.791 57.198 56.400 0.011 0.000 0.840 55 E CB 0.031 29.728 29.700 -0.004 0.000 0.772 55 E HN 0.321 nan 8.360 nan 0.000 0.491 56 S N -0.819 114.893 115.700 0.021 0.000 2.527 56 S HA 0.093 4.561 4.470 -0.004 0.000 0.222 56 S C 1.330 175.950 174.600 0.035 0.000 0.985 56 S CA 0.609 58.820 58.200 0.020 0.000 0.921 56 S CB 0.743 63.966 63.200 0.039 0.000 0.772 56 S HN 0.512 nan 8.310 nan 0.000 0.529 57 G N 1.001 109.826 108.800 0.043 0.000 2.192 57 G HA2 -0.192 3.765 3.960 -0.004 0.000 0.193 57 G HA3 -0.192 3.765 3.960 -0.004 0.000 0.193 57 G C 0.065 174.988 174.900 0.037 0.000 0.999 57 G CA -0.163 44.957 45.100 0.034 0.000 0.659 57 G HN 0.403 nan 8.290 nan 0.000 0.503 58 S N 1.002 116.737 115.700 0.057 0.000 2.552 58 S HA 0.285 4.752 4.470 -0.004 0.000 0.289 58 S C 0.876 175.467 174.600 -0.016 0.000 1.304 58 S CA 0.227 58.445 58.200 0.030 0.000 1.063 58 S CB 1.050 64.277 63.200 0.045 0.000 0.848 58 S HN 0.304 nan 8.310 nan 0.000 0.499 59 D N 0.919 121.286 120.400 -0.054 0.000 2.327 59 D HA 0.101 4.739 4.640 -0.004 0.000 0.205 59 D C 0.041 176.236 176.300 -0.174 0.000 0.989 59 D CA 0.771 54.714 54.000 -0.096 0.000 0.873 59 D CB 0.408 41.149 40.800 -0.099 0.000 0.955 59 D HN 0.249 nan 8.370 nan 0.000 0.515 60 V N 2.000 121.790 119.914 -0.207 0.000 2.760 60 V HA 0.411 4.529 4.120 -0.004 0.000 0.309 60 V C -0.173 175.789 176.094 -0.219 0.000 1.077 60 V CA -1.034 61.053 62.300 -0.354 0.000 0.910 60 V CB 2.615 34.067 31.823 -0.618 0.000 1.008 60 V HN -0.028 nan 8.190 nan 0.000 0.424 61 I N 1.632 122.091 120.570 -0.186 0.000 2.740 61 I HA 0.725 4.892 4.170 -0.004 0.000 0.303 61 I C -1.099 174.994 176.117 -0.039 0.000 1.044 61 I CA -0.961 60.321 61.300 -0.029 0.000 1.064 61 I CB 2.167 40.210 38.000 0.073 0.000 1.249 61 I HN 0.383 nan 8.210 nan 0.000 0.433 62 L N 3.646 124.900 121.223 0.052 0.000 2.309 62 L HA 0.441 4.779 4.340 -0.004 0.000 0.282 62 L C 0.666 177.530 176.870 -0.010 0.000 1.036 62 L CA -0.707 54.152 54.840 0.031 0.000 0.806 62 L CB 1.914 43.997 42.059 0.040 0.000 1.220 62 L HN 0.791 nan 8.230 nan 0.000 0.429 63 T N -1.249 113.305 114.554 0.001 0.000 2.900 63 T HA -0.012 4.336 4.350 -0.004 0.000 0.307 63 T C 0.456 175.143 174.700 -0.022 0.000 1.065 63 T CA -0.631 61.478 62.100 0.014 0.000 1.105 63 T CB 0.447 69.327 68.868 0.020 0.000 0.979 63 T HN 0.516 nan 8.240 nan 0.000 0.544 64 N N 1.614 120.317 118.700 0.006 0.000 3.178 64 N HA 0.113 4.851 4.740 -0.004 0.000 0.300 64 N C 0.641 176.191 175.510 0.068 0.000 1.242 64 N CA -0.118 52.919 53.050 -0.021 0.000 1.192 64 N CB -0.629 37.888 38.487 0.049 0.000 1.463 64 N HN 0.843 nan 8.380 nan 0.000 0.539 65 T N -2.598 112.008 114.554 0.085 0.000 3.332 65 T HA 0.084 4.431 4.350 -0.004 0.000 0.304 65 T C 1.150 175.942 174.700 0.153 0.000 0.971 65 T CA -0.549 61.614 62.100 0.106 0.000 0.954 65 T CB -1.142 67.769 68.868 0.072 0.000 1.175 65 T HN 0.214 nan 8.240 nan 0.000 0.519 66 F N 3.128 123.103 119.950 0.041 0.000 2.115 66 F HA 0.033 4.558 4.527 -0.004 0.000 0.300 66 F C 1.973 177.824 175.800 0.085 0.000 1.092 66 F CA 1.998 60.035 58.000 0.061 0.000 1.245 66 F CB -0.218 38.810 39.000 0.046 0.000 0.995 66 F HN 0.389 nan 8.300 nan 0.000 0.481 67 G N -0.882 107.955 108.800 0.062 0.000 3.434 67 G HA2 0.370 4.327 3.960 -0.004 0.000 0.258 67 G HA3 0.370 4.327 3.960 -0.004 0.000 0.258 67 G C 0.218 175.134 174.900 0.026 0.000 1.128 67 G CA 0.237 45.321 45.100 -0.027 0.000 0.792 67 G HN 0.506 nan 8.290 nan 0.000 0.539 68 A N 1.580 124.425 122.820 0.041 0.000 3.091 68 A HA 0.580 4.898 4.320 -0.004 0.000 0.264 68 A C 0.714 178.325 177.584 0.045 0.000 1.673 68 A CA 0.061 52.128 52.037 0.050 0.000 1.362 68 A CB -0.757 18.279 19.000 0.059 0.000 1.137 68 A HN 0.406 nan 8.150 nan 0.000 0.617 69 T N -3.229 111.336 114.554 0.019 0.000 2.906 69 T HA 0.465 4.813 4.350 -0.004 0.000 0.295 69 T C 0.921 175.598 174.700 -0.038 0.000 1.061 69 T CA -0.870 61.221 62.100 -0.015 0.000 1.000 69 T CB 1.345 70.168 68.868 -0.074 0.000 1.103 69 T HN 0.387 nan 8.240 nan 0.000 0.486 70 R N 0.524 120.992 120.500 -0.053 0.000 2.103 70 R HA -0.108 4.229 4.340 -0.004 0.000 0.242 70 R C 2.254 178.516 176.300 -0.064 0.000 1.142 70 R CA 1.951 58.022 56.100 -0.048 0.000 0.960 70 R CB -0.561 29.708 30.300 -0.053 0.000 0.858 70 R HN 0.696 nan 8.270 nan 0.000 0.439 71 M N 0.080 119.618 119.600 -0.104 0.000 2.159 71 M HA -0.186 4.291 4.480 -0.004 0.000 0.263 71 M C 2.334 178.588 176.300 -0.078 0.000 1.063 71 M CA 1.616 56.853 55.300 -0.104 0.000 1.110 71 M CB -0.135 32.382 32.600 -0.138 0.000 1.374 71 M HN 0.057 nan 8.290 nan 0.000 0.411 72 K N 0.623 120.987 120.400 -0.060 0.000 2.166 72 K HA 0.024 4.342 4.320 -0.004 0.000 0.201 72 K C 1.761 178.377 176.600 0.026 0.000 1.052 72 K CA 0.514 56.784 56.287 -0.029 0.000 0.969 72 K CB 0.130 32.622 32.500 -0.013 0.000 0.761 72 K HN 0.242 nan 8.250 nan 0.000 0.459 73 L N 0.866 122.123 121.223 0.056 0.000 2.131 73 L HA -0.133 4.204 4.340 -0.004 0.000 0.210 73 L C 2.665 179.570 176.870 0.058 0.000 1.092 73 L CA 1.057 55.966 54.840 0.115 0.000 0.759 73 L CB -0.380 41.721 42.059 0.069 0.000 0.903 73 L HN 0.230 nan 8.230 nan 0.000 0.435 74 R N 1.092 121.586 120.500 -0.009 0.000 2.127 74 R HA -0.197 4.140 4.340 -0.004 0.000 0.238 74 R C 1.952 178.207 176.300 -0.075 0.000 1.134 74 R CA 1.459 57.539 56.100 -0.034 0.000 0.975 74 R CB -0.038 30.232 30.300 -0.051 0.000 0.865 74 R HN 0.339 nan 8.270 nan 0.000 0.447 75 K N -0.817 119.485 120.400 -0.162 0.000 2.515 75 K HA -0.085 4.232 4.320 -0.004 0.000 0.196 75 K C 0.547 176.877 176.600 -0.450 0.000 1.038 75 K CA 0.682 56.782 56.287 -0.312 0.000 0.967 75 K CB 0.109 32.358 32.500 -0.417 0.000 0.780 75 K HN 0.426 nan 8.250 nan 0.000 0.483 76 H N -0.991 118.084 119.070 0.007 0.000 3.078 76 H HA 0.148 4.702 4.556 -0.004 0.000 0.263 76 H C 0.773 176.107 175.328 0.011 0.000 1.177 76 H CA 0.393 56.450 56.048 0.015 0.000 1.128 76 H CB 1.145 30.922 29.762 0.024 0.000 1.623 76 H HN 0.319 nan 8.280 nan 0.000 0.592 77 G N 1.849 110.692 108.800 0.071 0.000 2.246 77 G HA2 -0.259 3.699 3.960 -0.004 0.000 0.273 77 G HA3 -0.259 3.699 3.960 -0.004 0.000 0.273 77 G C 0.509 175.443 174.900 0.057 0.000 1.055 77 G CA 0.478 45.606 45.100 0.048 0.000 0.851 77 G HN 0.439 nan 8.290 nan 0.000 0.500 78 L N -0.847 120.418 121.223 0.070 0.000 3.229 78 L HA 0.311 4.649 4.340 -0.004 0.000 0.286 78 L C 1.903 178.797 176.870 0.040 0.000 1.239 78 L CA 0.400 55.275 54.840 0.058 0.000 1.035 78 L CB 0.482 42.587 42.059 0.077 0.000 1.408 78 L HN 0.398 nan 8.230 nan 0.000 0.593 79 E N 1.553 121.769 120.200 0.027 0.000 2.118 79 E HA -0.266 4.081 4.350 -0.004 0.000 0.195 79 E C 1.337 177.942 176.600 0.010 0.000 0.992 79 E CA 1.863 58.270 56.400 0.012 0.000 0.804 79 E CB 0.215 29.912 29.700 -0.004 0.000 0.741 79 E HN 0.577 nan 8.360 nan 0.000 0.458 80 D N -0.278 120.129 120.400 0.010 0.000 2.378 80 D HA -0.128 4.509 4.640 -0.004 0.000 0.227 80 D C 0.912 177.219 176.300 0.012 0.000 1.012 80 D CA 0.450 54.455 54.000 0.009 0.000 0.905 80 D CB 0.093 40.897 40.800 0.007 0.000 0.895 80 D HN 0.061 nan 8.370 nan 0.000 0.532 81 K N 0.145 120.555 120.400 0.016 0.000 2.373 81 K HA 0.133 4.450 4.320 -0.004 0.000 0.202 81 K C 1.684 178.295 176.600 0.018 0.000 1.025 81 K CA -0.389 55.908 56.287 0.017 0.000 1.115 81 K CB 0.362 32.874 32.500 0.019 0.000 0.858 81 K HN 0.125 nan 8.250 nan 0.000 0.525 82 L N 1.944 123.178 121.223 0.018 0.000 1.997 82 L HA -0.265 4.072 4.340 -0.004 0.000 0.216 82 L C 1.760 178.642 176.870 0.020 0.000 1.074 82 L CA 2.208 57.060 54.840 0.020 0.000 0.763 82 L CB -0.482 41.586 42.059 0.015 0.000 0.890 82 L HN 0.183 nan 8.230 nan 0.000 0.434 83 D N -0.763 119.647 120.400 0.017 0.000 2.087 83 D HA -0.150 4.487 4.640 -0.004 0.000 0.192 83 D C -0.681 175.629 176.300 0.015 0.000 0.993 83 D CA 2.026 56.035 54.000 0.016 0.000 0.828 83 D CB -0.672 40.136 40.800 0.013 0.000 0.968 83 D HN 0.371 nan 8.370 nan 0.000 0.448 84 P HA -0.116 nan 4.420 nan 0.000 0.217 84 P C 1.685 178.992 177.300 0.013 0.000 1.150 84 P CA 1.042 64.149 63.100 0.011 0.000 0.832 84 P CB -0.041 31.664 31.700 0.008 0.000 0.787 85 I N -0.436 120.143 120.570 0.016 0.000 2.163 85 I HA -0.203 3.964 4.170 -0.004 0.000 0.243 85 I C 2.535 178.667 176.117 0.025 0.000 1.085 85 I CA 1.420 62.731 61.300 0.019 0.000 1.347 85 I CB -0.633 37.381 38.000 0.025 0.000 1.044 85 I HN -0.181 nan 8.210 nan 0.000 0.408 86 V N 0.524 120.455 119.914 0.028 0.000 2.379 86 V HA -0.208 3.910 4.120 -0.004 0.000 0.245 86 V C 2.506 178.614 176.094 0.025 0.000 1.044 86 V CA 1.622 63.941 62.300 0.030 0.000 1.036 86 V CB -0.768 31.075 31.823 0.032 0.000 0.664 86 V HN 0.340 nan 8.190 nan 0.000 0.453 87 R N 0.367 120.878 120.500 0.020 0.000 2.073 87 R HA -0.152 4.185 4.340 -0.004 0.000 0.234 87 R C 2.304 178.613 176.300 0.015 0.000 1.134 87 R CA 1.776 57.886 56.100 0.016 0.000 0.952 87 R CB -0.490 29.818 30.300 0.013 0.000 0.850 87 R HN 0.498 nan 8.270 nan 0.000 0.433 88 N N 0.804 119.513 118.700 0.015 0.000 2.104 88 N HA -0.152 4.586 4.740 -0.004 0.000 0.190 88 N C 1.675 177.200 175.510 0.026 0.000 1.024 88 N CA 1.579 54.637 53.050 0.014 0.000 0.853 88 N CB -0.479 38.012 38.487 0.007 0.000 1.008 88 N HN 0.229 nan 8.380 nan 0.000 0.424 89 A N 0.624 123.465 122.820 0.034 0.000 1.883 89 A HA -0.128 4.190 4.320 -0.004 0.000 0.217 89 A C 2.472 180.081 177.584 0.042 0.000 1.186 89 A CA 1.732 53.804 52.037 0.058 0.000 0.624 89 A CB -0.864 18.171 19.000 0.057 0.000 0.822 89 A HN 0.125 nan 8.150 nan 0.000 0.444 90 V N -0.198 119.728 119.914 0.020 0.000 2.358 90 V HA -0.243 3.875 4.120 -0.004 0.000 0.246 90 V C 2.592 178.679 176.094 -0.011 0.000 1.047 90 V CA 2.137 64.436 62.300 -0.001 0.000 1.035 90 V CB -0.878 30.948 31.823 0.005 0.000 0.658 90 V HN 0.516 nan 8.190 nan 0.000 0.452 91 R N -0.132 120.370 120.500 0.002 0.000 2.081 91 R HA -0.092 4.246 4.340 -0.004 0.000 0.235 91 R C 2.264 178.564 176.300 0.000 0.000 1.131 91 R CA 1.711 57.811 56.100 -0.000 0.000 0.960 91 R CB -0.454 29.849 30.300 0.005 0.000 0.856 91 R HN 0.437 nan 8.270 nan 0.000 0.436 92 I N 0.540 121.122 120.570 0.020 0.000 2.179 92 I HA -0.262 3.906 4.170 -0.004 0.000 0.242 92 I C 2.637 178.762 176.117 0.014 0.000 1.088 92 I CA 1.304 62.636 61.300 0.052 0.000 1.357 92 I CB -0.452 37.617 38.000 0.115 0.000 1.051 92 I HN 0.199 nan 8.210 nan 0.000 0.409 93 A N 0.764 123.525 122.820 -0.098 0.000 1.902 93 A HA -0.258 4.060 4.320 -0.004 0.000 0.217 93 A C 2.335 179.798 177.584 -0.202 0.000 1.181 93 A CA 1.938 53.737 52.037 -0.397 0.000 0.623 93 A CB -0.537 18.191 19.000 -0.455 0.000 0.818 93 A HN 0.292 nan 8.150 nan 0.000 0.443 94 R N 0.147 120.586 120.500 -0.102 0.000 2.096 94 R HA -0.071 4.267 4.340 -0.004 0.000 0.235 94 R C 2.224 178.499 176.300 -0.041 0.000 1.127 94 R CA 1.881 57.944 56.100 -0.061 0.000 0.968 94 R CB -0.615 29.665 30.300 -0.034 0.000 0.861 94 R HN 0.560 nan 8.270 nan 0.000 0.440 95 R N -0.529 119.955 120.500 -0.026 0.000 2.096 95 R HA -0.046 4.292 4.340 -0.004 0.000 0.235 95 R C 1.760 178.060 176.300 -0.001 0.000 1.127 95 R CA 1.498 57.593 56.100 -0.007 0.000 0.968 95 R CB -0.244 30.060 30.300 0.007 0.000 0.861 95 R HN 0.311 nan 8.270 nan 0.000 0.440 96 A N 0.276 123.095 122.820 -0.002 0.000 1.935 96 A HA 0.106 4.423 4.320 -0.004 0.000 0.214 96 A C 2.229 179.815 177.584 0.003 0.000 1.178 96 A CA 1.039 53.090 52.037 0.025 0.000 0.640 96 A CB -0.398 18.655 19.000 0.089 0.000 0.825 96 A HN 0.468 nan 8.150 nan 0.000 0.447 97 A N -1.189 121.608 122.820 -0.038 0.000 1.930 97 A HA 0.357 4.675 4.320 -0.004 0.000 0.217 97 A C 2.199 179.766 177.584 -0.029 0.000 1.175 97 A CA 1.831 53.843 52.037 -0.041 0.000 0.627 97 A CB -1.191 17.764 19.000 -0.076 0.000 0.815 97 A HN 1.903 nan 8.150 nan 0.000 0.443 98 G N -0.763 108.022 108.800 -0.025 0.000 2.574 98 G HA2 -0.351 3.606 3.960 -0.004 0.000 0.301 98 G HA3 -0.351 3.606 3.960 -0.004 0.000 0.301 98 G C 0.736 175.622 174.900 -0.024 0.000 1.166 98 G CA 0.506 45.594 45.100 -0.019 0.000 0.971 98 G HN 0.354 nan 8.290 nan 0.000 0.542 99 E N 1.485 121.671 120.200 -0.024 0.000 2.385 99 E HA 0.084 4.432 4.350 -0.004 0.000 0.194 99 E C 1.325 177.900 176.600 -0.040 0.000 1.013 99 E CA 0.410 56.794 56.400 -0.027 0.000 0.866 99 E CB 0.004 29.691 29.700 -0.022 0.000 0.832 99 E HN 0.402 nan 8.360 nan 0.000 0.500 100 K N 0.774 121.145 120.400 -0.048 0.000 2.187 100 K HA 0.162 4.480 4.320 -0.004 0.000 0.247 100 K C 0.755 177.297 176.600 -0.097 0.000 1.019 100 K CA -0.148 56.095 56.287 -0.073 0.000 0.893 100 K CB 0.387 32.847 32.500 -0.067 0.000 1.025 100 K HN 0.004 nan 8.250 nan 0.000 0.500 101 L N 0.975 122.104 121.223 -0.157 0.000 2.371 101 L HA 0.231 4.569 4.340 -0.004 0.000 0.272 101 L C -0.077 176.652 176.870 -0.235 0.000 1.124 101 L CA -0.794 53.922 54.840 -0.206 0.000 0.816 101 L CB 0.922 42.758 42.059 -0.371 0.000 1.129 101 L HN 0.080 nan 8.230 nan 0.000 0.448 102 V N 3.893 123.741 119.914 -0.110 0.000 2.407 102 V HA 0.409 4.526 4.120 -0.004 0.000 0.291 102 V C -0.293 175.905 176.094 0.172 0.000 1.018 102 V CA -0.301 61.966 62.300 -0.056 0.000 0.842 102 V CB 1.424 33.221 31.823 -0.044 0.000 0.996 102 V HN 0.454 nan 8.190 nan 0.000 0.426 103 F N 2.306 122.217 119.950 -0.065 0.000 2.443 103 F HA 0.608 5.133 4.527 -0.004 0.000 0.335 103 F C 1.153 176.909 175.800 -0.073 0.000 1.104 103 F CA -1.040 56.922 58.000 -0.063 0.000 1.013 103 F CB 1.995 40.960 39.000 -0.058 0.000 1.136 103 F HN 0.609 nan 8.300 nan 0.000 0.470 104 G N 1.593 110.438 108.800 0.075 0.000 2.442 104 G HA2 0.112 4.070 3.960 -0.004 0.000 0.249 104 G HA3 0.112 4.070 3.960 -0.004 0.000 0.249 104 G C -1.235 173.639 174.900 -0.044 0.000 1.263 104 G CA -0.207 44.887 45.100 -0.010 0.000 0.846 104 G HN 0.577 nan 8.290 nan 0.000 0.555 105 D N 1.697 122.095 120.400 -0.003 0.000 2.414 105 D HA 0.364 5.002 4.640 -0.004 0.000 0.232 105 D C -0.269 176.066 176.300 0.058 0.000 1.070 105 D CA -0.441 53.579 54.000 0.033 0.000 0.839 105 D CB 0.680 41.538 40.800 0.096 0.000 1.079 105 D HN 0.195 nan 8.370 nan 0.000 0.521 106 I N 3.150 123.727 120.570 0.012 0.000 2.410 106 I HA 0.471 4.639 4.170 -0.004 0.000 0.286 106 I C 0.984 177.256 176.117 0.258 0.000 1.009 106 I CA -0.890 60.487 61.300 0.127 0.000 1.111 106 I CB 2.067 40.165 38.000 0.164 0.000 1.262 106 I HN 0.318 nan 8.210 nan 0.000 0.443 107 G N 6.651 115.394 108.800 -0.095 0.000 2.531 107 G HA2 0.636 4.593 3.960 -0.004 0.000 0.313 107 G HA3 0.636 4.593 3.960 -0.004 0.000 0.313 107 G C -2.740 171.893 174.900 -0.445 0.000 1.238 107 G CA -1.301 43.467 45.100 -0.553 0.000 0.994 107 G HN 0.298 nan 8.290 nan 0.000 0.493 108 P HA 0.104 nan 4.420 nan 0.000 0.274 108 P C 0.916 178.034 177.300 -0.303 0.000 1.256 108 P CA 0.136 62.758 63.100 -0.796 0.000 0.795 108 P CB 0.989 32.055 31.700 -1.057 0.000 1.038 109 T N -4.075 110.413 114.554 -0.111 0.000 3.023 109 T HA 0.151 4.499 4.350 -0.004 0.000 0.266 109 T C 1.430 176.101 174.700 -0.048 0.000 1.093 109 T CA 1.034 63.102 62.100 -0.053 0.000 1.129 109 T CB -1.085 67.812 68.868 0.048 0.000 0.899 109 T HN 0.707 nan 8.240 nan 0.000 0.491 110 G N 0.856 109.623 108.800 -0.055 0.000 2.175 110 G HA2 -0.179 3.779 3.960 -0.004 0.000 0.244 110 G HA3 -0.179 3.779 3.960 -0.004 0.000 0.244 110 G C -0.228 174.677 174.900 0.009 0.000 0.982 110 G CA -0.045 45.037 45.100 -0.031 0.000 0.641 110 G HN 0.582 nan 8.290 nan 0.000 0.527 111 E N 0.364 120.606 120.200 0.070 0.000 2.151 111 E HA 0.591 4.938 4.350 -0.004 0.000 0.275 111 E C 0.571 177.304 176.600 0.220 0.000 0.936 111 E CA -0.556 55.912 56.400 0.115 0.000 0.777 111 E CB 1.645 31.407 29.700 0.105 0.000 1.108 111 E HN 0.383 nan 8.360 nan 0.000 0.401 112 L N 4.557 125.858 121.223 0.131 0.000 2.418 112 L HA 0.315 4.652 4.340 -0.004 0.000 0.265 112 L C -1.862 175.135 176.870 0.212 0.000 1.143 112 L CA -1.721 53.191 54.840 0.120 0.000 0.809 112 L CB 0.564 42.620 42.059 -0.005 0.000 1.124 112 L HN 0.214 nan 8.230 nan 0.000 0.456 113 P HA -0.016 nan 4.420 nan 0.000 0.277 113 P C -1.024 176.288 177.300 0.021 0.000 1.240 113 P CA -0.343 62.928 63.100 0.285 0.000 0.798 113 P CB 0.518 32.410 31.700 0.320 0.000 0.979 114 Y N 4.799 125.083 120.300 -0.027 0.000 2.702 114 Y HA 0.001 4.549 4.550 -0.004 0.000 0.336 114 Y C -1.122 174.704 175.900 -0.123 0.000 1.235 114 Y CA -0.680 57.381 58.100 -0.065 0.000 1.492 114 Y CB 0.327 38.773 38.460 -0.023 0.000 1.308 114 Y HN 0.325 nan 8.280 nan 0.000 0.589 115 P HA 0.009 nan 4.420 nan 0.000 0.255 115 P C 0.860 177.854 177.300 -0.510 0.000 1.248 115 P CA 0.675 63.201 63.100 -0.956 0.000 0.807 115 P CB 0.287 31.528 31.700 -0.764 0.000 1.150 116 L N -1.071 119.923 121.223 -0.381 0.000 2.072 116 L HA 0.086 4.423 4.340 -0.004 0.000 0.205 116 L C 1.748 178.516 176.870 -0.170 0.000 1.079 116 L CA 1.413 56.104 54.840 -0.249 0.000 0.752 116 L CB -0.855 41.051 42.059 -0.254 0.000 0.906 116 L HN 0.087 nan 8.230 nan 0.000 0.436 117 G N -1.524 107.193 108.800 -0.138 0.000 3.119 117 G HA2 0.306 4.264 3.960 -0.004 0.000 0.206 117 G HA3 0.306 4.264 3.960 -0.004 0.000 0.206 117 G C 0.416 175.307 174.900 -0.015 0.000 1.313 117 G CA 0.429 45.495 45.100 -0.056 0.000 1.010 117 G HN 0.117 nan 8.290 nan 0.000 0.578 118 S N -1.567 114.150 115.700 0.029 0.000 2.559 118 S HA 0.205 4.673 4.470 -0.004 0.000 0.226 118 S C 0.503 175.135 174.600 0.053 0.000 1.000 118 S CA -0.010 58.258 58.200 0.113 0.000 0.948 118 S CB 0.192 63.417 63.200 0.043 0.000 0.870 118 S HN 0.393 nan 8.310 nan 0.000 0.497 119 T N 3.471 117.987 114.554 -0.062 0.000 2.817 119 T HA 0.516 4.863 4.350 -0.004 0.000 0.293 119 T C -0.164 174.426 174.700 -0.183 0.000 0.964 119 T CA -0.392 61.533 62.100 -0.292 0.000 1.085 119 T CB 0.926 69.314 68.868 -0.800 0.000 0.921 119 T HN 0.250 nan 8.240 nan 0.000 0.502 120 L N 2.618 123.735 121.223 -0.177 0.000 2.379 120 L HA 0.400 4.737 4.340 -0.004 0.000 0.269 120 L C 1.556 178.471 176.870 0.076 0.000 1.084 120 L CA -0.849 53.985 54.840 -0.011 0.000 0.802 120 L CB 0.558 42.587 42.059 -0.050 0.000 1.175 120 L HN 0.616 nan 8.230 nan 0.000 0.448 121 F N 1.228 121.264 119.950 0.143 0.000 2.085 121 F HA -0.303 4.221 4.527 -0.004 0.000 0.299 121 F C 2.281 178.209 175.800 0.212 0.000 1.096 121 F CA 1.973 60.134 58.000 0.269 0.000 1.227 121 F CB 0.128 39.229 39.000 0.168 0.000 0.983 121 F HN 0.581 nan 8.300 nan 0.000 0.482 122 E N 0.242 120.564 120.200 0.204 0.000 2.160 122 E HA -0.272 4.075 4.350 -0.004 0.000 0.195 122 E C 2.089 178.687 176.600 -0.004 0.000 0.991 122 E CA 1.472 57.909 56.400 0.060 0.000 0.810 122 E CB -0.581 29.154 29.700 0.057 0.000 0.742 122 E HN 0.722 nan 8.360 nan 0.000 0.466 123 E N -0.080 120.074 120.200 -0.077 0.000 2.072 123 E HA -0.113 4.234 4.350 -0.004 0.000 0.190 123 E C 1.898 178.417 176.600 -0.136 0.000 0.982 123 E CA 0.490 56.803 56.400 -0.145 0.000 0.803 123 E CB -0.163 29.380 29.700 -0.261 0.000 0.755 123 E HN 0.209 nan 8.360 nan 0.000 0.453 124 F N -0.314 119.570 119.950 -0.109 0.000 2.102 124 F HA -0.217 4.307 4.527 -0.004 0.000 0.298 124 F C 2.314 178.065 175.800 -0.083 0.000 1.105 124 F CA 1.217 59.133 58.000 -0.141 0.000 1.239 124 F CB -0.409 38.589 39.000 -0.003 0.000 0.991 124 F HN 0.154 nan 8.300 nan 0.000 0.474 125 Y N 1.239 121.495 120.300 -0.073 0.000 2.081 125 Y HA -0.350 4.197 4.550 -0.004 0.000 0.280 125 Y C 2.491 178.399 175.900 0.013 0.000 1.163 125 Y CA 2.194 60.238 58.100 -0.093 0.000 1.135 125 Y CB -0.527 37.774 38.460 -0.264 0.000 0.970 125 Y HN 0.045 nan 8.280 nan 0.000 0.498 126 E N 0.393 120.727 120.200 0.224 0.000 2.110 126 E HA -0.239 4.108 4.350 -0.004 0.000 0.193 126 E C 1.921 178.525 176.600 0.006 0.000 0.988 126 E CA 1.658 58.134 56.400 0.127 0.000 0.804 126 E CB -0.594 29.157 29.700 0.085 0.000 0.745 126 E HN 0.567 nan 8.360 nan 0.000 0.458 127 N N -0.839 117.810 118.700 -0.085 0.000 2.069 127 N HA -0.153 4.584 4.740 -0.004 0.000 0.191 127 N C 1.541 176.936 175.510 -0.192 0.000 1.031 127 N CA 1.825 54.750 53.050 -0.208 0.000 0.852 127 N CB -0.387 37.862 38.487 -0.396 0.000 1.018 127 N HN 0.235 nan 8.380 nan 0.000 0.423 128 F N 0.227 120.189 119.950 0.020 0.000 2.206 128 F HA 0.087 4.611 4.527 -0.004 0.000 0.298 128 F C 2.640 178.439 175.800 -0.002 0.000 1.090 128 F CA 0.545 58.563 58.000 0.031 0.000 1.323 128 F CB -0.238 38.746 39.000 -0.027 0.000 1.028 128 F HN 0.033 nan 8.300 nan 0.000 0.492 129 R N 1.117 121.661 120.500 0.074 0.000 2.096 129 R HA -0.215 4.123 4.340 -0.004 0.000 0.240 129 R C 1.911 178.240 176.300 0.048 0.000 1.139 129 R CA 2.127 58.228 56.100 0.001 0.000 0.952 129 R CB -0.329 29.940 30.300 -0.052 0.000 0.854 129 R HN 0.327 nan 8.270 nan 0.000 0.436 130 E N -0.865 119.362 120.200 0.045 0.000 2.077 130 E HA -0.153 4.194 4.350 -0.004 0.000 0.193 130 E C 1.903 178.534 176.600 0.052 0.000 0.989 130 E CA 1.849 58.273 56.400 0.039 0.000 0.800 130 E CB -0.029 29.683 29.700 0.019 0.000 0.746 130 E HN 0.392 nan 8.360 nan 0.000 0.452 131 T N 0.606 115.207 114.554 0.079 0.000 2.857 131 T HA -0.084 4.263 4.350 -0.004 0.000 0.266 131 T C 2.075 176.824 174.700 0.081 0.000 1.048 131 T CA 0.741 62.893 62.100 0.087 0.000 1.139 131 T CB -0.048 68.899 68.868 0.132 0.000 0.874 131 T HN -0.030 nan 8.240 nan 0.000 0.455 132 V N 1.668 121.644 119.914 0.103 0.000 2.407 132 V HA -0.174 3.944 4.120 -0.004 0.000 0.248 132 V C 2.445 178.564 176.094 0.041 0.000 1.055 132 V CA 1.599 63.939 62.300 0.068 0.000 1.049 132 V CB -0.602 31.276 31.823 0.091 0.000 0.662 132 V HN 0.555 nan 8.190 nan 0.000 0.455 133 E N 0.102 120.327 120.200 0.043 0.000 2.058 133 E HA -0.237 4.111 4.350 -0.004 0.000 0.194 133 E C 2.159 178.775 176.600 0.028 0.000 0.997 133 E CA 1.801 58.221 56.400 0.033 0.000 0.801 133 E CB -0.269 29.451 29.700 0.034 0.000 0.746 133 E HN 0.577 nan 8.360 nan 0.000 0.450 134 I N 0.613 121.200 120.570 0.029 0.000 2.179 134 I HA -0.305 3.863 4.170 -0.004 0.000 0.242 134 I C 2.568 178.697 176.117 0.020 0.000 1.088 134 I CA 1.182 62.497 61.300 0.024 0.000 1.357 134 I CB -0.262 37.754 38.000 0.026 0.000 1.051 134 I HN 0.131 nan 8.210 nan 0.000 0.409 135 M N -0.087 119.524 119.600 0.019 0.000 2.117 135 M HA -0.177 4.300 4.480 -0.004 0.000 0.262 135 M C 2.404 178.710 176.300 0.009 0.000 1.065 135 M CA 1.514 56.821 55.300 0.011 0.000 1.114 135 M CB -0.431 32.168 32.600 -0.002 0.000 1.361 135 M HN 0.098 nan 8.290 nan 0.000 0.408 136 V N 0.414 120.335 119.914 0.011 0.000 2.343 136 V HA -0.239 3.878 4.120 -0.004 0.000 0.247 136 V C 2.041 178.144 176.094 0.015 0.000 1.051 136 V CA 1.870 64.177 62.300 0.012 0.000 1.036 136 V CB -0.715 31.117 31.823 0.015 0.000 0.654 136 V HN 0.480 nan 8.190 nan 0.000 0.451 137 E N -0.277 119.933 120.200 0.016 0.000 2.110 137 E HA -0.185 4.162 4.350 -0.004 0.000 0.193 137 E C 2.011 178.619 176.600 0.014 0.000 0.988 137 E CA 0.986 57.395 56.400 0.016 0.000 0.804 137 E CB -0.064 29.646 29.700 0.016 0.000 0.745 137 E HN 0.540 nan 8.360 nan 0.000 0.458 138 E N -0.421 119.787 120.200 0.013 0.000 2.502 138 E HA 0.012 4.360 4.350 -0.004 0.000 0.194 138 E C 0.813 177.419 176.600 0.010 0.000 1.062 138 E CA 0.553 56.959 56.400 0.011 0.000 0.867 138 E CB 0.700 30.407 29.700 0.010 0.000 0.888 138 E HN 0.363 nan 8.360 nan 0.000 0.510 139 G N 1.679 110.487 108.800 0.013 0.000 2.204 139 G HA2 -0.268 3.689 3.960 -0.004 0.000 0.244 139 G HA3 -0.268 3.689 3.960 -0.004 0.000 0.244 139 G C 0.526 175.439 174.900 0.022 0.000 1.062 139 G CA 0.283 45.393 45.100 0.016 0.000 0.798 139 G HN 0.236 nan 8.290 nan 0.000 0.496 140 V N -2.797 117.133 119.914 0.026 0.000 3.096 140 V HA 0.503 4.620 4.120 -0.004 0.000 0.306 140 V C 0.976 177.113 176.094 0.071 0.000 1.088 140 V CA 0.470 62.799 62.300 0.048 0.000 1.129 140 V CB 1.184 33.030 31.823 0.038 0.000 1.014 140 V HN 0.131 nan 8.190 nan 0.000 0.486 141 D N 1.729 122.217 120.400 0.147 0.000 2.349 141 D HA 0.398 5.035 4.640 -0.004 0.000 0.214 141 D C 0.643 177.040 176.300 0.161 0.000 1.063 141 D CA 1.285 55.393 54.000 0.179 0.000 0.847 141 D CB 0.938 41.866 40.800 0.214 0.000 0.933 141 D HN 1.068 nan 8.370 nan 0.000 0.513 142 G N 0.169 108.968 108.800 -0.001 0.000 2.316 142 G HA2 0.416 4.374 3.960 -0.004 0.000 0.296 142 G HA3 0.416 4.374 3.960 -0.004 0.000 0.296 142 G C -1.863 172.779 174.900 -0.430 0.000 1.399 142 G CA -0.835 44.007 45.100 -0.429 0.000 0.833 142 G HN 0.027 nan 8.290 nan 0.000 0.565 143 I N 0.528 120.803 120.570 -0.492 0.000 2.607 143 I HA 0.532 4.699 4.170 -0.004 0.000 0.290 143 I C -0.872 174.930 176.117 -0.524 0.000 1.129 143 I CA -0.785 60.248 61.300 -0.445 0.000 1.042 143 I CB 2.406 40.136 38.000 -0.450 0.000 1.242 143 I HN 0.566 nan 8.210 nan 0.000 0.421 144 I N 5.492 125.786 120.570 -0.460 0.000 2.436 144 I HA 0.438 4.606 4.170 -0.004 0.000 0.289 144 I C -1.326 174.523 176.117 -0.446 0.000 1.010 144 I CA -0.461 60.599 61.300 -0.401 0.000 1.098 144 I CB 1.211 39.073 38.000 -0.230 0.000 1.266 144 I HN 0.381 nan 8.210 nan 0.000 0.434 145 F N 6.886 126.716 119.950 -0.199 0.000 2.368 145 F HA 0.330 4.855 4.527 -0.004 0.000 0.362 145 F C 0.615 176.437 175.800 0.036 0.000 1.137 145 F CA -0.450 57.461 58.000 -0.149 0.000 1.161 145 F CB 0.550 39.189 39.000 -0.602 0.000 1.265 145 F HN 0.389 nan 8.300 nan 0.000 0.530 146 E N 1.410 121.846 120.200 0.394 0.000 2.266 146 E HA 0.176 4.524 4.350 -0.004 0.000 0.277 146 E C 0.544 177.486 176.600 0.569 0.000 1.018 146 E CA -0.067 56.596 56.400 0.438 0.000 0.840 146 E CB 1.342 31.299 29.700 0.428 0.000 1.082 146 E HN 0.675 nan 8.360 nan 0.000 0.395 147 T N 0.785 115.585 114.554 0.410 0.000 4.096 147 T HA -0.236 4.111 4.350 -0.004 0.000 0.343 147 T C 0.067 174.844 174.700 0.128 0.000 0.756 147 T CA 0.576 62.825 62.100 0.249 0.000 1.914 147 T CB -1.922 67.137 68.868 0.317 0.000 1.873 147 T HN 0.280 nan 8.240 nan 0.000 0.850 148 F N 1.054 120.965 119.950 -0.065 0.000 2.429 148 F HA 0.458 4.982 4.527 -0.004 0.000 0.348 148 F C 1.572 177.223 175.800 -0.247 0.000 1.109 148 F CA -0.397 57.510 58.000 -0.156 0.000 1.232 148 F CB 1.391 40.257 39.000 -0.222 0.000 1.157 148 F HN 0.034 nan 8.300 nan 0.000 0.564 149 S N 0.128 115.767 115.700 -0.103 0.000 2.540 149 S HA 0.046 4.514 4.470 -0.004 0.000 0.222 149 S C -0.489 174.057 174.600 -0.090 0.000 1.008 149 S CA -0.177 57.938 58.200 -0.141 0.000 0.939 149 S CB -0.054 63.081 63.200 -0.108 0.000 0.865 149 S HN 0.697 nan 8.310 nan 0.000 0.499 150 D N 0.460 120.848 120.400 -0.020 0.000 2.787 150 D HA 0.344 4.982 4.640 -0.004 0.000 0.246 150 D C 1.111 177.465 176.300 0.089 0.000 1.150 150 D CA -0.595 53.434 54.000 0.049 0.000 0.864 150 D CB 1.042 41.886 40.800 0.074 0.000 1.481 150 D HN 0.103 nan 8.370 nan 0.000 0.509 151 I N 1.494 122.139 120.570 0.125 0.000 2.394 151 I HA -0.025 4.143 4.170 -0.004 0.000 0.251 151 I C 1.518 177.800 176.117 0.275 0.000 1.136 151 I CA 0.530 61.980 61.300 0.250 0.000 1.425 151 I CB -0.225 37.969 38.000 0.323 0.000 1.079 151 I HN 0.361 nan 8.210 nan 0.000 0.425 152 L N 1.478 122.830 121.223 0.216 0.000 2.072 152 L HA -0.116 4.221 4.340 -0.004 0.000 0.205 152 L C 2.567 179.529 176.870 0.152 0.000 1.079 152 L CA 1.882 56.867 54.840 0.242 0.000 0.752 152 L CB -0.861 41.395 42.059 0.328 0.000 0.906 152 L HN 0.386 nan 8.230 nan 0.000 0.436 153 E N -0.869 119.300 120.200 -0.051 0.000 2.077 153 E HA -0.256 4.091 4.350 -0.004 0.000 0.193 153 E C 2.174 178.703 176.600 -0.118 0.000 0.989 153 E CA 1.333 57.524 56.400 -0.349 0.000 0.800 153 E CB -0.170 29.246 29.700 -0.474 0.000 0.746 153 E HN 0.406 nan 8.360 nan 0.000 0.452 154 L N 1.644 122.840 121.223 -0.044 0.000 2.093 154 L HA -0.142 4.196 4.340 -0.004 0.000 0.208 154 L C 2.282 179.041 176.870 -0.184 0.000 1.085 154 L CA 1.900 56.464 54.840 -0.459 0.000 0.755 154 L CB -0.476 41.340 42.059 -0.405 0.000 0.904 154 L HN -0.006 nan 8.230 nan 0.000 0.435 155 K N -0.688 119.833 120.400 0.202 0.000 2.057 155 K HA -0.154 4.163 4.320 -0.004 0.000 0.207 155 K C 1.985 178.695 176.600 0.184 0.000 1.049 155 K CA 1.322 57.740 56.287 0.218 0.000 0.931 155 K CB -0.221 32.398 32.500 0.197 0.000 0.714 155 K HN 0.416 nan 8.250 nan 0.000 0.440 156 A N 1.026 123.941 122.820 0.159 0.000 1.933 156 A HA -0.100 4.217 4.320 -0.004 0.000 0.218 156 A C 2.316 179.781 177.584 -0.198 0.000 1.175 156 A CA 1.833 53.837 52.037 -0.055 0.000 0.628 156 A CB -0.781 18.042 19.000 -0.295 0.000 0.814 156 A HN 0.497 nan 8.150 nan 0.000 0.444 157 A N 0.004 122.469 122.820 -0.591 0.000 1.858 157 A HA -0.028 4.290 4.320 -0.004 0.000 0.216 157 A C 2.357 179.325 177.584 -1.026 0.000 1.190 157 A CA 2.408 53.658 52.037 -1.313 0.000 0.617 157 A CB -1.315 16.114 19.000 -2.619 0.000 0.827 157 A HN 1.146 nan 8.150 nan 0.000 0.443 158 V N -1.840 117.629 119.914 -0.740 0.000 2.427 158 V HA -0.161 3.956 4.120 -0.004 0.000 0.248 158 V C 2.285 178.336 176.094 -0.071 0.000 1.051 158 V CA 1.851 63.991 62.300 -0.267 0.000 1.048 158 V CB -1.027 30.765 31.823 -0.051 0.000 0.666 158 V HN 0.441 nan 8.190 nan 0.000 0.456 159 L N 0.656 121.880 121.223 0.002 0.000 2.093 159 L HA -0.018 4.319 4.340 -0.004 0.000 0.208 159 L C 3.042 179.921 176.870 0.015 0.000 1.085 159 L CA 1.555 56.497 54.840 0.169 0.000 0.755 159 L CB -0.876 41.478 42.059 0.493 0.000 0.904 159 L HN 0.430 nan 8.230 nan 0.000 0.435 160 A N 0.133 122.732 122.820 -0.369 0.000 1.898 160 A HA -0.140 4.177 4.320 -0.004 0.000 0.216 160 A C 2.550 179.994 177.584 -0.234 0.000 1.181 160 A CA 1.649 53.227 52.037 -0.765 0.000 0.620 160 A CB -0.656 17.868 19.000 -0.795 0.000 0.819 160 A HN 0.383 nan 8.150 nan 0.000 0.442 161 A N -0.299 122.480 122.820 -0.068 0.000 1.877 161 A HA -0.170 4.148 4.320 -0.004 0.000 0.216 161 A C 2.191 179.794 177.584 0.032 0.000 1.186 161 A CA 2.153 54.229 52.037 0.064 0.000 0.620 161 A CB -0.446 18.697 19.000 0.238 0.000 0.822 161 A HN 0.409 nan 8.150 nan 0.000 0.443 162 R N 0.156 120.673 120.500 0.029 0.000 2.148 162 R HA -0.113 4.225 4.340 -0.004 0.000 0.227 162 R C 1.901 178.227 176.300 0.043 0.000 1.103 162 R CA 1.840 57.958 56.100 0.031 0.000 0.983 162 R CB -0.490 29.828 30.300 0.029 0.000 0.874 162 R HN 0.584 nan 8.270 nan 0.000 0.451 163 E N -0.588 119.648 120.200 0.061 0.000 2.106 163 E HA -0.074 4.274 4.350 -0.004 0.000 0.192 163 E C 1.706 178.347 176.600 0.068 0.000 0.984 163 E CA 1.405 57.865 56.400 0.100 0.000 0.806 163 E CB -0.189 29.629 29.700 0.197 0.000 0.750 163 E HN 0.139 nan 8.360 nan 0.000 0.458 164 V N -0.486 119.452 119.914 0.040 0.000 2.307 164 V HA -0.056 4.062 4.120 -0.004 0.000 0.245 164 V C 1.187 177.302 176.094 0.034 0.000 1.045 164 V CA 1.473 63.795 62.300 0.037 0.000 1.024 164 V CB -0.183 31.657 31.823 0.028 0.000 0.651 164 V HN 0.259 nan 8.190 nan 0.000 0.449 165 S N -1.662 114.055 115.700 0.029 0.000 2.614 165 S HA 0.470 4.937 4.470 -0.004 0.000 0.275 165 S C 0.095 174.707 174.600 0.021 0.000 1.161 165 S CA -0.742 57.472 58.200 0.024 0.000 0.969 165 S CB 1.731 64.942 63.200 0.020 0.000 1.059 165 S HN 0.251 nan 8.310 nan 0.000 0.482 166 R N 2.188 122.701 120.500 0.021 0.000 2.310 166 R HA 0.230 4.568 4.340 -0.004 0.000 0.202 166 R C 0.133 176.444 176.300 0.018 0.000 0.933 166 R CA 0.705 56.815 56.100 0.016 0.000 1.054 166 R CB 0.189 30.498 30.300 0.015 0.000 0.985 166 R HN 0.585 nan 8.270 nan 0.000 0.489 167 D N -0.712 119.703 120.400 0.024 0.000 2.417 167 D HA -0.006 4.632 4.640 -0.004 0.000 0.207 167 D C 0.001 176.330 176.300 0.047 0.000 1.075 167 D CA 0.158 54.180 54.000 0.037 0.000 0.851 167 D CB 0.579 41.401 40.800 0.037 0.000 0.976 167 D HN -0.017 nan 8.370 nan 0.000 0.505 168 V N 1.534 121.465 119.914 0.029 0.000 2.614 168 V HA 0.083 4.200 4.120 -0.004 0.000 0.291 168 V C -0.414 175.697 176.094 0.027 0.000 1.049 168 V CA -0.523 61.794 62.300 0.027 0.000 1.038 168 V CB 0.598 32.416 31.823 -0.008 0.000 0.980 168 V HN -0.089 nan 8.190 nan 0.000 0.481 169 F N 7.316 127.195 119.950 -0.118 0.000 2.506 169 F HA 0.406 4.930 4.527 -0.004 0.000 0.371 169 F C -0.056 175.604 175.800 -0.234 0.000 1.078 169 F CA 0.001 57.912 58.000 -0.149 0.000 1.195 169 F CB 0.319 39.201 39.000 -0.197 0.000 1.099 169 F HN 0.354 nan 8.300 nan 0.000 0.548 170 L N 8.028 128.981 121.223 -0.450 0.000 2.313 170 L HA 0.508 4.845 4.340 -0.004 0.000 0.283 170 L C -0.593 176.093 176.870 -0.308 0.000 1.013 170 L CA -0.706 53.956 54.840 -0.296 0.000 0.816 170 L CB 1.729 43.709 42.059 -0.131 0.000 1.236 170 L HN 0.488 nan 8.230 nan 0.000 0.419 171 I N 2.711 123.167 120.570 -0.189 0.000 2.406 171 I HA 0.560 4.727 4.170 -0.004 0.000 0.290 171 I C -0.072 176.036 176.117 -0.014 0.000 0.999 171 I CA -0.548 60.710 61.300 -0.070 0.000 1.124 171 I CB 2.108 40.084 38.000 -0.040 0.000 1.289 171 I HN 0.607 nan 8.210 nan 0.000 0.441 172 A N 6.011 128.895 122.820 0.106 0.000 2.303 172 A HA 0.621 4.939 4.320 -0.004 0.000 0.320 172 A C -0.960 176.840 177.584 0.360 0.000 1.192 172 A CA -0.344 51.765 52.037 0.120 0.000 0.821 172 A CB 0.355 19.382 19.000 0.045 0.000 1.188 172 A HN 0.832 nan 8.150 nan 0.000 0.492 173 H N 1.683 120.791 119.070 0.064 0.000 2.524 173 H HA 0.588 5.142 4.556 -0.004 0.000 0.353 173 H C -0.638 174.581 175.328 -0.183 0.000 1.136 173 H CA -0.788 55.300 56.048 0.067 0.000 1.193 173 H CB 1.931 31.766 29.762 0.121 0.000 1.558 173 H HN 0.603 nan 8.280 nan 0.000 0.515 174 M N 1.419 120.825 119.600 -0.324 0.000 2.591 174 M HA 0.238 4.715 4.480 -0.004 0.000 0.306 174 M C -0.370 175.627 176.300 -0.505 0.000 1.190 174 M CA -0.661 54.250 55.300 -0.649 0.000 0.889 174 M CB 2.726 34.483 32.600 -1.404 0.000 1.728 174 M HN 0.450 nan 8.290 nan 0.000 0.458 175 T N 1.651 115.889 114.554 -0.528 0.000 2.823 175 T HA 0.739 5.087 4.350 -0.004 0.000 0.279 175 T C -1.472 172.915 174.700 -0.523 0.000 0.998 175 T CA -0.317 61.594 62.100 -0.315 0.000 0.994 175 T CB 0.465 69.263 68.868 -0.118 0.000 0.960 175 T HN 0.352 nan 8.240 nan 0.000 0.448 176 F N 3.161 123.095 119.950 -0.025 0.000 2.522 176 F HA 0.441 4.965 4.527 -0.004 0.000 0.324 176 F C 0.645 176.451 175.800 0.010 0.000 1.077 176 F CA -1.097 56.900 58.000 -0.006 0.000 0.944 176 F CB 1.371 40.378 39.000 0.010 0.000 1.175 176 F HN 0.581 nan 8.300 nan 0.000 0.468 177 D N -0.082 120.433 120.400 0.191 0.000 2.433 177 D HA 0.072 4.709 4.640 -0.004 0.000 0.255 177 D C 0.947 177.322 176.300 0.124 0.000 1.226 177 D CA -0.441 53.632 54.000 0.122 0.000 1.015 177 D CB 0.172 41.023 40.800 0.084 0.000 1.091 177 D HN 0.774 nan 8.370 nan 0.000 0.527 178 E N -0.623 119.629 120.200 0.086 0.000 2.267 178 E HA -0.218 4.129 4.350 -0.004 0.000 0.197 178 E C 0.910 177.549 176.600 0.066 0.000 0.998 178 E CA 0.735 57.177 56.400 0.070 0.000 0.830 178 E CB -0.237 29.495 29.700 0.053 0.000 0.751 178 E HN 0.207 nan 8.360 nan 0.000 0.491 179 K N 0.234 120.678 120.400 0.073 0.000 2.444 179 K HA 0.087 4.404 4.320 -0.004 0.000 0.193 179 K C 0.999 177.643 176.600 0.074 0.000 1.024 179 K CA 0.660 56.985 56.287 0.064 0.000 1.077 179 K CB 0.628 33.164 32.500 0.060 0.000 0.833 179 K HN 0.363 nan 8.250 nan 0.000 0.517 180 G N 2.546 111.407 108.800 0.102 0.000 2.198 180 G HA2 -0.247 3.710 3.960 -0.004 0.000 0.257 180 G HA3 -0.247 3.710 3.960 -0.004 0.000 0.257 180 G C -0.289 174.743 174.900 0.220 0.000 1.042 180 G CA -0.043 45.111 45.100 0.091 0.000 0.791 180 G HN 0.168 nan 8.290 nan 0.000 0.502 181 R N -0.127 120.551 120.500 0.295 0.000 2.744 181 R HA 0.666 5.003 4.340 -0.004 0.000 0.279 181 R C 0.544 176.965 176.300 0.200 0.000 0.977 181 R CA -0.035 56.241 56.100 0.293 0.000 0.906 181 R CB 1.663 32.052 30.300 0.147 0.000 1.197 181 R HN 0.583 nan 8.270 nan 0.000 0.463 182 S N 0.744 116.481 115.700 0.061 0.000 2.655 182 S HA 0.085 4.552 4.470 -0.004 0.000 0.265 182 S C 1.312 175.888 174.600 -0.040 0.000 1.240 182 S CA -0.655 57.453 58.200 -0.154 0.000 0.986 182 S CB 0.619 63.647 63.200 -0.287 0.000 0.985 182 S HN 0.576 nan 8.310 nan 0.000 0.562 183 L N 1.171 122.361 121.223 -0.055 0.000 2.043 183 L HA -0.059 4.278 4.340 -0.004 0.000 0.212 183 L C 2.273 179.162 176.870 0.031 0.000 1.075 183 L CA 2.672 57.508 54.840 -0.007 0.000 0.752 183 L CB -1.324 40.726 42.059 -0.016 0.000 0.891 183 L HN 1.041 nan 8.230 nan 0.000 0.432 184 T N -3.778 110.806 114.554 0.050 0.000 3.206 184 T HA 0.498 4.846 4.350 -0.004 0.000 0.253 184 T C 1.172 175.922 174.700 0.083 0.000 1.042 184 T CA 0.112 62.279 62.100 0.112 0.000 0.931 184 T CB -0.121 68.891 68.868 0.240 0.000 1.029 184 T HN 0.635 nan 8.240 nan 0.000 0.564 185 G N 0.868 109.703 108.800 0.059 0.000 2.176 185 G HA2 -0.221 3.737 3.960 -0.004 0.000 0.232 185 G HA3 -0.221 3.737 3.960 -0.004 0.000 0.232 185 G C 0.105 175.053 174.900 0.080 0.000 0.986 185 G CA -0.141 44.996 45.100 0.062 0.000 0.643 185 G HN 0.663 nan 8.290 nan 0.000 0.522 186 T N 2.331 116.938 114.554 0.088 0.000 2.794 186 T HA 0.490 4.837 4.350 -0.004 0.000 0.296 186 T C 0.317 175.201 174.700 0.307 0.000 0.949 186 T CA 0.505 62.696 62.100 0.152 0.000 1.101 186 T CB 1.452 70.397 68.868 0.129 0.000 0.905 186 T HN 0.581 nan 8.240 nan 0.000 0.516 187 D N 3.102 123.661 120.400 0.265 0.000 2.437 187 D HA 0.320 4.957 4.640 -0.004 0.000 0.259 187 D C -2.032 174.403 176.300 0.225 0.000 1.118 187 D CA -2.543 51.599 54.000 0.236 0.000 1.017 187 D CB 0.250 41.096 40.800 0.078 0.000 1.120 187 D HN 0.071 nan 8.370 nan 0.000 0.541 188 P HA -0.130 nan 4.420 nan 0.000 0.216 188 P C 1.198 178.534 177.300 0.060 0.000 1.153 188 P CA 2.582 65.616 63.100 -0.111 0.000 0.858 188 P CB -0.048 31.454 31.700 -0.330 0.000 0.789 189 A N -0.440 122.350 122.820 -0.050 0.000 1.898 189 A HA -0.238 4.079 4.320 -0.004 0.000 0.216 189 A C 2.352 179.841 177.584 -0.157 0.000 1.181 189 A CA 1.981 53.862 52.037 -0.259 0.000 0.620 189 A CB -1.655 17.024 19.000 -0.535 0.000 0.819 189 A HN 0.144 nan 8.150 nan 0.000 0.442 190 N N -0.604 118.091 118.700 -0.009 0.000 2.084 190 N HA -0.172 4.566 4.740 -0.004 0.000 0.190 190 N C 1.501 177.146 175.510 0.226 0.000 1.030 190 N CA 1.782 54.877 53.050 0.076 0.000 0.849 190 N CB -0.547 38.009 38.487 0.115 0.000 1.012 190 N HN 0.383 nan 8.380 nan 0.000 0.423 191 F N 1.474 121.517 119.950 0.156 0.000 2.095 191 F HA -0.020 4.505 4.527 -0.005 0.000 0.298 191 F C 2.185 178.127 175.800 0.237 0.000 1.104 191 F CA 1.668 59.809 58.000 0.234 0.000 1.232 191 F CB -1.071 38.091 39.000 0.270 0.000 0.987 191 F HN 0.106 nan 8.300 nan 0.000 0.475 192 A N 0.918 123.682 122.820 -0.094 0.000 1.877 192 A HA -0.146 4.171 4.320 -0.004 0.000 0.216 192 A C 2.417 179.960 177.584 -0.068 0.000 1.186 192 A CA 2.046 53.954 52.037 -0.214 0.000 0.620 192 A CB -1.305 17.657 19.000 -0.064 0.000 0.822 192 A HN 0.496 nan 8.150 nan 0.000 0.443 193 I N -0.419 120.133 120.570 -0.028 0.000 2.226 193 I HA -0.221 3.947 4.170 -0.004 0.000 0.245 193 I C 2.526 178.630 176.117 -0.023 0.000 1.100 193 I CA 1.748 63.027 61.300 -0.036 0.000 1.374 193 I CB -0.506 37.442 38.000 -0.086 0.000 1.057 193 I HN 0.272 nan 8.210 nan 0.000 0.413 194 T N 0.356 114.938 114.554 0.047 0.000 2.812 194 T HA -0.088 4.260 4.350 -0.004 0.000 0.264 194 T C 1.489 176.111 174.700 -0.131 0.000 1.042 194 T CA 1.445 63.545 62.100 -0.001 0.000 1.140 194 T CB -0.231 68.699 68.868 0.104 0.000 0.870 194 T HN 0.146 nan 8.240 nan 0.000 0.445 195 F N 0.956 120.867 119.950 -0.065 0.000 2.619 195 F HA 0.202 4.727 4.527 -0.004 0.000 0.293 195 F C 2.008 177.733 175.800 -0.125 0.000 1.119 195 F CA -0.185 57.762 58.000 -0.088 0.000 1.445 195 F CB -0.295 38.632 39.000 -0.121 0.000 1.119 195 F HN 0.107 nan 8.300 nan 0.000 0.573 196 D N 0.988 121.385 120.400 -0.006 0.000 2.182 196 D HA -0.223 4.415 4.640 -0.004 0.000 0.201 196 D C 1.810 178.081 176.300 -0.049 0.000 0.986 196 D CA 1.508 55.480 54.000 -0.047 0.000 0.847 196 D CB -0.107 40.658 40.800 -0.059 0.000 0.942 196 D HN 0.535 nan 8.370 nan 0.000 0.467 197 E N -0.409 119.755 120.200 -0.060 0.000 2.479 197 E HA 0.055 4.403 4.350 -0.004 0.000 0.193 197 E C 0.445 177.009 176.600 -0.061 0.000 1.049 197 E CA -0.156 56.207 56.400 -0.062 0.000 0.870 197 E CB 0.042 29.698 29.700 -0.073 0.000 0.944 197 E HN 0.317 nan 8.360 nan 0.000 0.492 198 L N 1.278 122.461 121.223 -0.066 0.000 2.439 198 L HA 0.185 4.522 4.340 -0.004 0.000 0.259 198 L C 0.450 177.297 176.870 -0.038 0.000 1.129 198 L CA -0.688 54.114 54.840 -0.063 0.000 0.803 198 L CB 0.655 42.664 42.059 -0.082 0.000 1.161 198 L HN -0.050 nan 8.230 nan 0.000 0.462 199 D N 1.695 122.071 120.400 -0.039 0.000 2.982 199 D HA 0.191 4.829 4.640 -0.004 0.000 0.238 199 D C -0.064 176.211 176.300 -0.042 0.000 1.168 199 D CA -0.035 53.942 54.000 -0.039 0.000 0.947 199 D CB -0.477 40.298 40.800 -0.041 0.000 1.147 199 D HN 0.318 nan 8.370 nan 0.000 0.450 200 I N -3.541 117.005 120.570 -0.040 0.000 2.947 200 I HA 0.465 4.632 4.170 -0.004 0.000 0.314 200 I C 0.379 176.406 176.117 -0.149 0.000 1.028 200 I CA -0.770 60.485 61.300 -0.075 0.000 1.077 200 I CB 1.731 39.730 38.000 -0.001 0.000 1.274 200 I HN -0.271 nan 8.210 nan 0.000 0.485 201 D N 1.440 121.654 120.400 -0.310 0.000 2.388 201 D HA 0.320 4.958 4.640 -0.004 0.000 0.208 201 D C 0.412 176.619 176.300 -0.156 0.000 1.035 201 D CA 0.512 54.270 54.000 -0.404 0.000 0.875 201 D CB 1.319 41.395 40.800 -1.205 0.000 0.984 201 D HN 0.672 nan 8.370 nan 0.000 0.508 202 A N 0.555 123.314 122.820 -0.103 0.000 2.606 202 A HA 0.681 4.998 4.320 -0.004 0.000 0.293 202 A C -1.610 176.055 177.584 0.135 0.000 1.082 202 A CA -0.557 51.568 52.037 0.146 0.000 0.685 202 A CB 1.443 20.656 19.000 0.356 0.000 1.284 202 A HN 0.033 nan 8.150 nan 0.000 0.408 203 L N 0.311 121.640 121.223 0.176 0.000 2.354 203 L HA 0.887 5.224 4.340 -0.004 0.000 0.264 203 L C 0.467 177.534 176.870 0.327 0.000 1.008 203 L CA -0.562 54.392 54.840 0.189 0.000 0.819 203 L CB 2.581 44.578 42.059 -0.102 0.000 1.339 203 L HN 1.109 nan 8.230 nan 0.000 0.420 204 G N 1.325 110.391 108.800 0.443 0.000 2.600 204 G HA2 0.701 4.658 3.960 -0.004 0.000 0.293 204 G HA3 0.701 4.658 3.960 -0.004 0.000 0.293 204 G C -1.882 172.980 174.900 -0.062 0.000 1.408 204 G CA -0.475 44.705 45.100 0.135 0.000 0.782 204 G HN 0.382 nan 8.290 nan 0.000 0.482 205 I N 1.531 121.979 120.570 -0.205 0.000 2.647 205 I HA 0.474 4.641 4.170 -0.004 0.000 0.295 205 I C -1.048 174.955 176.117 -0.190 0.000 1.078 205 I CA -0.985 60.295 61.300 -0.034 0.000 1.048 205 I CB 2.556 40.712 38.000 0.261 0.000 1.239 205 I HN 0.721 nan 8.210 nan 0.000 0.421 206 N N 4.547 123.199 118.700 -0.079 0.000 2.591 206 N HA 0.405 5.142 4.740 -0.004 0.000 0.263 206 N C -0.579 174.916 175.510 -0.025 0.000 1.308 206 N CA -0.330 52.690 53.050 -0.050 0.000 0.837 206 N CB 2.097 40.615 38.487 0.051 0.000 1.548 206 N HN 0.863 nan 8.380 nan 0.000 0.493 207 C N -0.047 119.209 119.300 -0.073 0.000 0.168 207 C HA -0.236 4.222 4.460 -0.004 0.000 0.017 207 C C 1.944 176.903 174.990 -0.051 0.000 0.171 207 C CA 1.479 60.438 59.018 -0.099 0.000 0.499 207 C CB -1.806 25.882 27.740 -0.086 0.000 3.212 207 C HN 1.379 nan 8.230 nan 0.000 1.118 208 S N -1.579 114.092 115.700 -0.048 0.000 2.115 208 S HA -0.285 4.183 4.470 -0.004 0.000 0.227 208 S C -0.141 174.483 174.600 0.041 0.000 1.127 208 S CA 2.083 60.292 58.200 0.015 0.000 1.645 208 S CB -1.059 62.162 63.200 0.035 0.000 2.159 208 S HN 1.054 nan 8.310 nan 0.000 0.584 209 L N -0.637 120.596 121.223 0.016 0.000 2.341 209 L HA 0.754 5.092 4.340 -0.004 0.000 0.254 209 L C 0.670 177.517 176.870 -0.038 0.000 1.040 209 L CA -0.560 54.293 54.840 0.022 0.000 0.837 209 L CB 1.583 43.670 42.059 0.047 0.000 1.425 209 L HN 0.241 nan 8.230 nan 0.000 0.414 210 G N -0.335 108.433 108.800 -0.054 0.000 2.557 210 G HA2 0.416 4.374 3.960 -0.004 0.000 0.292 210 G HA3 0.416 4.374 3.960 -0.004 0.000 0.292 210 G C -1.852 172.930 174.900 -0.197 0.000 1.237 210 G CA -0.930 44.069 45.100 -0.169 0.000 0.978 210 G HN 0.447 nan 8.290 nan 0.000 0.498 211 P HA -0.152 nan 4.420 nan 0.000 0.216 211 P C 1.192 178.386 177.300 -0.177 0.000 1.150 211 P CA 1.359 64.303 63.100 -0.261 0.000 0.837 211 P CB 0.380 31.752 31.700 -0.547 0.000 0.786 212 E N 0.838 120.863 120.200 -0.291 0.000 2.047 212 E HA -0.186 4.161 4.350 -0.004 0.000 0.191 212 E C 2.068 178.672 176.600 0.008 0.000 0.987 212 E CA 1.414 57.782 56.400 -0.055 0.000 0.799 212 E CB -0.582 29.136 29.700 0.030 0.000 0.752 212 E HN 0.307 nan 8.360 nan 0.000 0.449 213 E N -0.092 120.107 120.200 -0.000 0.000 2.106 213 E HA -0.124 4.223 4.350 -0.004 0.000 0.192 213 E C 2.158 178.796 176.600 0.063 0.000 0.984 213 E CA 1.086 57.505 56.400 0.031 0.000 0.806 213 E CB -0.127 29.589 29.700 0.028 0.000 0.750 213 E HN 0.378 nan 8.360 nan 0.000 0.458 214 I N 0.840 121.465 120.570 0.093 0.000 2.676 214 I HA -0.186 3.981 4.170 -0.004 0.000 0.259 214 I C 2.230 178.483 176.117 0.226 0.000 1.194 214 I CA 0.065 61.465 61.300 0.167 0.000 1.473 214 I CB -0.003 38.110 38.000 0.189 0.000 1.096 214 I HN 0.106 nan 8.210 nan 0.000 0.443 215 L N 2.532 123.844 121.223 0.149 0.000 1.978 215 L HA -0.183 4.155 4.340 -0.004 0.000 0.218 215 L C -0.307 176.615 176.870 0.087 0.000 1.075 215 L CA 2.581 57.431 54.840 0.016 0.000 0.767 215 L CB -1.551 40.443 42.059 -0.109 0.000 0.890 215 L HN 0.136 nan 8.230 nan 0.000 0.434 216 P HA -0.143 nan 4.420 nan 0.000 0.221 216 P C 2.033 179.358 177.300 0.042 0.000 1.150 216 P CA 1.627 64.753 63.100 0.044 0.000 0.800 216 P CB -0.012 31.704 31.700 0.026 0.000 0.787 217 I N -1.655 118.945 120.570 0.049 0.000 2.286 217 I HA -0.171 3.996 4.170 -0.004 0.000 0.245 217 I C 2.478 178.606 176.117 0.018 0.000 1.104 217 I CA 1.067 62.343 61.300 -0.039 0.000 1.397 217 I CB -0.630 37.319 38.000 -0.085 0.000 1.072 217 I HN -0.185 nan 8.210 nan 0.000 0.417 218 F N 1.584 121.552 119.950 0.030 0.000 2.186 218 F HA -0.248 4.277 4.527 -0.004 0.000 0.299 218 F C 2.639 178.478 175.800 0.065 0.000 1.090 218 F CA 1.725 59.786 58.000 0.103 0.000 1.307 218 F CB -0.260 38.911 39.000 0.284 0.000 1.019 218 F HN 0.028 nan 8.300 nan 0.000 0.489 219 Q N 0.366 120.248 119.800 0.137 0.000 2.050 219 Q HA -0.294 4.043 4.340 -0.004 0.000 0.202 219 Q C 2.330 178.292 176.000 -0.062 0.000 0.980 219 Q CA 2.125 57.943 55.803 0.024 0.000 0.840 219 Q CB -0.424 28.340 28.738 0.044 0.000 0.898 219 Q HN 0.656 nan 8.270 nan 0.000 0.424 220 E N -0.130 120.055 120.200 -0.026 0.000 2.085 220 E HA -0.232 4.115 4.350 -0.004 0.000 0.194 220 E C 2.084 178.710 176.600 0.044 0.000 0.994 220 E CA 1.189 57.606 56.400 0.030 0.000 0.801 220 E CB -0.171 29.545 29.700 0.026 0.000 0.743 220 E HN 0.382 nan 8.360 nan 0.000 0.453 221 L N 1.131 122.307 121.223 -0.078 0.000 2.012 221 L HA -0.198 4.139 4.340 -0.004 0.000 0.210 221 L C 2.468 179.234 176.870 -0.172 0.000 1.073 221 L CA 2.653 57.432 54.840 -0.102 0.000 0.748 221 L CB -0.961 40.998 42.059 -0.166 0.000 0.891 221 L HN 0.251 nan 8.230 nan 0.000 0.431 222 S N -1.228 114.270 115.700 -0.337 0.000 2.419 222 S HA -0.263 4.204 4.470 -0.004 0.000 0.235 222 S C 1.807 176.282 174.600 -0.209 0.000 1.019 222 S CA 1.350 59.365 58.200 -0.307 0.000 0.982 222 S CB -0.769 62.225 63.200 -0.344 0.000 0.789 222 S HN 0.753 nan 8.310 nan 0.000 0.490 223 Q N -0.715 118.952 119.800 -0.223 0.000 2.369 223 Q HA 0.050 4.388 4.340 -0.004 0.000 0.206 223 Q C 0.611 176.287 176.000 -0.541 0.000 0.963 223 Q CA 0.981 56.557 55.803 -0.378 0.000 0.894 223 Q CB -0.172 28.278 28.738 -0.481 0.000 0.965 223 Q HN 0.789 nan 8.270 nan 0.000 0.475 224 Y N -0.708 119.528 120.300 -0.105 0.000 2.507 224 Y HA 0.250 4.798 4.550 -0.005 0.000 0.254 224 Y C 0.341 176.174 175.900 -0.111 0.000 1.171 224 Y CA -0.011 58.033 58.100 -0.094 0.000 1.238 224 Y CB 1.342 39.756 38.460 -0.078 0.000 1.148 224 Y HN -0.185 nan 8.280 nan 0.000 0.525 225 T N -0.234 114.293 114.554 -0.044 0.000 2.916 225 T HA 0.270 4.618 4.350 -0.004 0.000 0.305 225 T C -0.645 173.994 174.700 -0.102 0.000 1.119 225 T CA -0.655 61.400 62.100 -0.075 0.000 1.008 225 T CB 1.161 69.966 68.868 -0.105 0.000 1.129 225 T HN 0.224 nan 8.240 nan 0.000 0.480 226 D N 1.879 122.215 120.400 -0.107 0.000 2.440 226 D HA 0.230 4.868 4.640 -0.004 0.000 0.216 226 D C 0.368 176.559 176.300 -0.183 0.000 1.150 226 D CA -0.292 53.631 54.000 -0.129 0.000 0.832 226 D CB 0.290 41.020 40.800 -0.117 0.000 0.992 226 D HN 0.317 nan 8.370 nan 0.000 0.502 227 K N 0.067 120.372 120.400 -0.158 0.000 2.117 227 K HA 0.294 4.611 4.320 -0.004 0.000 0.240 227 K C 0.178 176.693 176.600 -0.141 0.000 1.031 227 K CA -0.668 55.504 56.287 -0.191 0.000 0.909 227 K CB 0.669 33.114 32.500 -0.091 0.000 1.097 227 K HN -0.024 nan 8.250 nan 0.000 0.492 228 F N 0.895 120.906 119.950 0.100 0.000 2.545 228 F HA 0.068 4.593 4.527 -0.004 0.000 0.348 228 F C 0.755 176.661 175.800 0.177 0.000 1.163 228 F CA -0.188 57.916 58.000 0.173 0.000 1.331 228 F CB 0.275 39.452 39.000 0.295 0.000 1.138 228 F HN 0.050 nan 8.300 nan 0.000 0.602 229 L N 2.845 124.324 121.223 0.428 0.000 2.346 229 L HA 0.722 5.060 4.340 -0.004 0.000 0.274 229 L C -0.892 176.252 176.870 0.457 0.000 1.007 229 L CA -0.951 54.121 54.840 0.387 0.000 0.818 229 L CB 1.911 44.185 42.059 0.358 0.000 1.284 229 L HN 0.279 nan 8.230 nan 0.000 0.424 230 V N 2.669 122.854 119.914 0.452 0.000 2.876 230 V HA 0.641 4.759 4.120 -0.004 0.000 0.312 230 V C -0.824 175.386 176.094 0.194 0.000 1.085 230 V CA -0.747 61.765 62.300 0.353 0.000 0.945 230 V CB 2.870 34.992 31.823 0.497 0.000 1.017 230 V HN 0.459 nan 8.190 nan 0.000 0.428 231 V N 2.709 122.588 119.914 -0.058 0.000 2.851 231 V HA 0.615 4.732 4.120 -0.004 0.000 0.307 231 V C -1.236 174.576 176.094 -0.471 0.000 1.129 231 V CA -0.142 61.971 62.300 -0.313 0.000 0.932 231 V CB 2.345 33.763 31.823 -0.675 0.000 1.024 231 V HN 1.047 nan 8.190 nan 0.000 0.426 232 E N 6.801 126.781 120.200 -0.367 0.000 2.923 232 E HA 0.357 4.705 4.350 -0.004 0.000 0.266 232 E C -2.815 173.644 176.600 -0.235 0.000 1.157 232 E CA -1.542 54.652 56.400 -0.342 0.000 0.795 232 E CB 2.002 31.608 29.700 -0.157 0.000 1.454 232 E HN 0.482 nan 8.360 nan 0.000 0.386 233 P HA 0.057 nan 4.420 nan 0.000 0.274 233 P C -0.383 176.875 177.300 -0.070 0.000 1.237 233 P CA -0.529 62.490 63.100 -0.134 0.000 0.793 233 P CB 0.719 32.321 31.700 -0.164 0.000 0.977 234 N N 0.216 118.816 118.700 -0.167 0.000 2.424 234 N HA 0.224 4.961 4.740 -0.004 0.000 0.257 234 N C 0.104 175.481 175.510 -0.221 0.000 1.250 234 N CA -0.263 52.645 53.050 -0.237 0.000 0.946 234 N CB 0.004 38.251 38.487 -0.400 0.000 1.175 234 N HN 0.314 nan 8.380 nan 0.000 0.477 235 A N 0.728 123.491 122.820 -0.095 0.000 3.048 235 A HA 0.493 4.810 4.320 -0.004 0.000 0.264 235 A C 1.060 178.614 177.584 -0.050 0.000 1.796 235 A CA 0.460 52.446 52.037 -0.086 0.000 1.445 235 A CB -1.554 17.524 19.000 0.130 0.000 1.074 235 A HN 0.868 nan 8.150 nan 0.000 0.621 236 G N 0.727 109.404 108.800 -0.204 0.000 2.760 236 G HA2 -0.184 3.773 3.960 -0.004 0.000 0.246 236 G HA3 -0.184 3.773 3.960 -0.004 0.000 0.246 236 G C -0.269 174.676 174.900 0.076 0.000 1.359 236 G CA -0.359 44.696 45.100 -0.074 0.000 0.861 236 G HN 0.768 nan 8.290 nan 0.000 0.541 237 K N 1.707 122.134 120.400 0.044 0.000 2.295 237 K HA 0.367 4.684 4.320 -0.004 0.000 0.270 237 K C -1.808 174.788 176.600 -0.007 0.000 1.011 237 K CA -0.694 55.626 56.287 0.055 0.000 0.953 237 K CB 0.806 33.316 32.500 0.017 0.000 0.956 237 K HN 0.455 nan 8.250 nan 0.000 0.477 238 P HA 0.151 nan 4.420 nan 0.000 0.275 238 P C -0.622 176.531 177.300 -0.244 0.000 1.228 238 P CA -0.136 62.704 63.100 -0.434 0.000 0.786 238 P CB 0.519 31.938 31.700 -0.469 0.000 0.927 239 I N -0.592 119.818 120.570 -0.267 0.000 2.769 239 I HA 0.577 4.744 4.170 -0.004 0.000 0.298 239 I C -0.526 175.505 176.117 -0.143 0.000 1.128 239 I CA -1.638 59.574 61.300 -0.147 0.000 1.031 239 I CB 2.474 40.416 38.000 -0.096 0.000 1.235 239 I HN 0.078 nan 8.210 nan 0.000 0.423 240 V N 0.991 120.851 119.914 -0.091 0.000 2.370 240 V HA 0.645 4.763 4.120 -0.004 0.000 0.279 240 V C -0.416 175.648 176.094 -0.050 0.000 1.029 240 V CA -0.145 62.113 62.300 -0.071 0.000 0.870 240 V CB 0.916 32.708 31.823 -0.050 0.000 0.984 240 V HN 0.900 nan 8.190 nan 0.000 0.451 241 E N 3.423 123.596 120.200 -0.045 0.000 2.272 241 E HA 0.450 4.798 4.350 -0.004 0.000 0.269 241 E C -0.577 176.010 176.600 -0.020 0.000 0.877 241 E CA -0.960 55.423 56.400 -0.029 0.000 0.755 241 E CB 1.450 31.134 29.700 -0.027 0.000 1.192 241 E HN 0.793 nan 8.360 nan 0.000 0.422 242 N N 1.565 120.256 118.700 -0.014 0.000 2.710 242 N HA -0.236 4.502 4.740 -0.004 0.000 0.249 242 N C 0.634 176.139 175.510 -0.008 0.000 1.059 242 N CA 1.478 54.523 53.050 -0.009 0.000 0.720 242 N CB -1.326 37.157 38.487 -0.006 0.000 0.983 242 N HN 1.029 nan 8.380 nan 0.000 0.544 243 G N -1.110 107.683 108.800 -0.012 0.000 2.143 243 G HA2 -0.369 3.588 3.960 -0.004 0.000 0.248 243 G HA3 -0.369 3.588 3.960 -0.004 0.000 0.248 243 G C -0.041 174.853 174.900 -0.011 0.000 0.991 243 G CA 1.050 46.144 45.100 -0.010 0.000 0.689 243 G HN 0.917 nan 8.290 nan 0.000 0.522 244 K N -0.784 119.606 120.400 -0.018 0.000 2.385 244 K HA 0.724 5.042 4.320 -0.004 0.000 0.248 244 K C -0.676 175.895 176.600 -0.048 0.000 0.955 244 K CA -0.851 55.425 56.287 -0.019 0.000 0.816 244 K CB 1.655 34.151 32.500 -0.007 0.000 1.250 244 K HN -0.035 nan 8.250 nan 0.000 0.434 245 T N 1.919 116.439 114.554 -0.057 0.000 2.749 245 T HA 0.330 4.678 4.350 -0.004 0.000 0.295 245 T C -0.249 174.339 174.700 -0.187 0.000 0.936 245 T CA -0.591 61.425 62.100 -0.141 0.000 1.060 245 T CB 0.504 69.300 68.868 -0.120 0.000 0.904 245 T HN 0.490 nan 8.240 nan 0.000 0.500 246 V N 1.675 121.413 119.914 -0.293 0.000 2.876 246 V HA 0.662 4.780 4.120 -0.004 0.000 0.312 246 V C -1.671 174.162 176.094 -0.435 0.000 1.085 246 V CA -1.313 60.851 62.300 -0.227 0.000 0.945 246 V CB 1.612 33.389 31.823 -0.076 0.000 1.017 246 V HN 0.745 nan 8.190 nan 0.000 0.428 247 Y N 3.963 124.260 120.300 -0.004 0.000 2.721 247 Y HA 0.519 5.067 4.550 -0.004 0.000 0.328 247 Y C -1.604 174.309 175.900 0.022 0.000 1.003 247 Y CA -1.992 56.104 58.100 -0.007 0.000 1.275 247 Y CB 1.811 40.255 38.460 -0.027 0.000 1.097 247 Y HN 0.552 nan 8.280 nan 0.000 0.514 248 P HA -0.075 nan 4.420 nan 0.000 0.245 248 P C 0.227 177.621 177.300 0.157 0.000 1.212 248 P CA 0.249 63.413 63.100 0.107 0.000 0.774 248 P CB 0.495 32.224 31.700 0.048 0.000 0.999 249 L N 1.286 122.614 121.223 0.174 0.000 2.615 249 L HA 0.006 4.343 4.340 -0.004 0.000 0.271 249 L C 0.610 177.718 176.870 0.396 0.000 1.183 249 L CA 0.473 55.441 54.840 0.213 0.000 0.933 249 L CB -0.489 41.629 42.059 0.098 0.000 1.199 249 L HN -0.136 nan 8.230 nan 0.000 0.487 250 K N 6.475 127.045 120.400 0.284 0.000 2.219 250 K HA 0.128 4.445 4.320 -0.004 0.000 0.258 250 K C -1.575 175.149 176.600 0.205 0.000 1.008 250 K CA -1.184 55.223 56.287 0.200 0.000 0.928 250 K CB 0.092 32.656 32.500 0.107 0.000 0.983 250 K HN 0.397 nan 8.250 nan 0.000 0.484 251 P HA -0.291 nan 4.420 nan 0.000 0.216 251 P C 1.145 178.559 177.300 0.189 0.000 1.167 251 P CA 1.496 64.513 63.100 -0.138 0.000 0.914 251 P CB -0.008 31.499 31.700 -0.321 0.000 0.793 252 H N -0.065 119.055 119.070 0.084 0.000 2.290 252 H HA -0.142 4.411 4.556 -0.004 0.000 0.298 252 H C 1.401 176.850 175.328 0.201 0.000 1.087 252 H CA 1.945 58.066 56.048 0.121 0.000 1.291 252 H CB -0.678 29.120 29.762 0.061 0.000 1.369 252 H HN 0.049 nan 8.280 nan 0.000 0.492 253 D N -0.320 120.334 120.400 0.424 0.000 2.263 253 D HA -0.126 4.511 4.640 -0.004 0.000 0.208 253 D C 1.959 178.539 176.300 0.467 0.000 0.971 253 D CA 0.475 54.703 54.000 0.380 0.000 0.867 253 D CB -0.344 40.645 40.800 0.316 0.000 0.929 253 D HN 0.291 nan 8.370 nan 0.000 0.492 254 F N 1.605 121.779 119.950 0.375 0.000 2.147 254 F HA 0.156 4.680 4.527 -0.004 0.000 0.291 254 F C 2.304 178.394 175.800 0.484 0.000 1.093 254 F CA 0.646 58.946 58.000 0.500 0.000 1.263 254 F CB -0.741 38.637 39.000 0.630 0.000 1.036 254 F HN -0.106 nan 8.300 nan 0.000 0.481 255 A N 0.303 123.523 122.820 0.666 0.000 1.986 255 A HA -0.192 4.126 4.320 -0.004 0.000 0.220 255 A C 2.194 179.820 177.584 0.071 0.000 1.171 255 A CA 2.293 54.527 52.037 0.329 0.000 0.640 255 A CB -1.712 17.438 19.000 0.250 0.000 0.811 255 A HN 0.441 nan 8.150 nan 0.000 0.451 256 V N -3.229 116.683 119.914 -0.004 0.000 3.026 256 V HA -0.209 3.908 4.120 -0.004 0.000 0.265 256 V C 1.794 177.798 176.094 -0.151 0.000 1.121 256 V CA 2.307 64.512 62.300 -0.158 0.000 1.142 256 V CB -1.574 30.097 31.823 -0.254 0.000 0.730 256 V HN 0.662 nan 8.190 nan 0.000 0.503 257 H N -0.355 118.764 119.070 0.081 0.000 2.551 257 H HA 0.336 4.890 4.556 -0.004 0.000 0.266 257 H C 2.042 177.417 175.328 0.078 0.000 0.964 257 H CA 0.971 57.093 56.048 0.123 0.000 1.180 257 H CB -0.088 29.855 29.762 0.302 0.000 1.408 257 H HN 0.384 nan 8.280 nan 0.000 0.563 258 I N 0.640 121.172 120.570 -0.063 0.000 2.194 258 I HA -0.316 3.851 4.170 -0.004 0.000 0.246 258 I C 1.670 177.724 176.117 -0.105 0.000 1.093 258 I CA 1.362 62.439 61.300 -0.371 0.000 1.355 258 I CB -0.086 37.541 38.000 -0.621 0.000 1.046 258 I HN 0.328 nan 8.210 nan 0.000 0.413 259 D N 0.569 120.933 120.400 -0.059 0.000 2.117 259 D HA -0.155 4.482 4.640 -0.004 0.000 0.197 259 D C 2.380 178.726 176.300 0.077 0.000 0.987 259 D CA 1.929 55.946 54.000 0.028 0.000 0.829 259 D CB -0.235 40.561 40.800 -0.006 0.000 0.961 259 D HN 0.405 nan 8.370 nan 0.000 0.460 260 S N -0.102 115.601 115.700 0.006 0.000 2.383 260 S HA -0.213 4.254 4.470 -0.004 0.000 0.229 260 S C 2.125 176.649 174.600 -0.126 0.000 1.030 260 S CA 0.819 58.973 58.200 -0.076 0.000 1.002 260 S CB -0.807 62.303 63.200 -0.149 0.000 0.829 260 S HN 0.261 nan 8.310 nan 0.000 0.467 261 Y N 0.266 120.588 120.300 0.036 0.000 2.337 261 Y HA 0.095 4.642 4.550 -0.004 0.000 0.293 261 Y C 2.378 178.330 175.900 0.086 0.000 1.123 261 Y CA 0.644 58.733 58.100 -0.018 0.000 1.201 261 Y CB -0.785 37.621 38.460 -0.089 0.000 1.011 261 Y HN 0.401 nan 8.280 nan 0.000 0.545 262 Y N 1.050 121.410 120.300 0.100 0.000 2.181 262 Y HA -0.284 4.264 4.550 -0.004 0.000 0.288 262 Y C 2.534 178.487 175.900 0.089 0.000 1.146 262 Y CA 1.943 60.089 58.100 0.077 0.000 1.164 262 Y CB -0.184 38.280 38.460 0.007 0.000 0.982 262 Y HN 0.187 nan 8.280 nan 0.000 0.515 263 E N 0.352 120.554 120.200 0.003 0.000 2.160 263 E HA -0.209 4.139 4.350 -0.004 0.000 0.195 263 E C 1.668 178.239 176.600 -0.049 0.000 0.991 263 E CA 1.299 57.648 56.400 -0.085 0.000 0.810 263 E CB -0.256 29.440 29.700 -0.007 0.000 0.742 263 E HN 0.624 nan 8.360 nan 0.000 0.466 264 L N -0.528 120.737 121.223 0.071 0.000 2.591 264 L HA 0.175 4.512 4.340 -0.004 0.000 0.228 264 L C 1.264 178.260 176.870 0.211 0.000 1.133 264 L CA 0.449 55.394 54.840 0.174 0.000 0.880 264 L CB 0.284 42.571 42.059 0.380 0.000 1.033 264 L HN 0.391 nan 8.230 nan 0.000 0.450 265 G N 0.238 109.112 108.800 0.124 0.000 2.130 265 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.216 265 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.216 265 G C 0.184 175.256 174.900 0.285 0.000 0.999 265 G CA 0.108 45.280 45.100 0.120 0.000 0.686 265 G HN 0.107 nan 8.290 nan 0.000 0.515 266 V N -0.029 120.126 119.914 0.402 0.000 2.763 266 V HA 0.345 4.462 4.120 -0.004 0.000 0.306 266 V C 1.260 177.562 176.094 0.346 0.000 1.059 266 V CA 1.596 64.168 62.300 0.452 0.000 1.138 266 V CB 0.818 32.831 31.823 0.315 0.000 0.940 266 V HN 0.462 nan 8.190 nan 0.000 0.489 267 N N 4.354 123.262 118.700 0.346 0.000 2.397 267 N HA 0.407 5.145 4.740 -0.004 0.000 0.190 267 N C -0.575 175.053 175.510 0.197 0.000 1.099 267 N CA 0.074 53.292 53.050 0.281 0.000 0.876 267 N CB 0.528 39.225 38.487 0.351 0.000 1.143 267 N HN 0.579 nan 8.380 nan 0.000 0.468 268 I N 0.362 121.062 120.570 0.215 0.000 2.534 268 I HA 0.311 4.479 4.170 -0.004 0.000 0.288 268 I C -1.692 174.515 176.117 0.151 0.000 1.077 268 I CA -0.850 60.544 61.300 0.156 0.000 1.051 268 I CB 2.207 40.299 38.000 0.153 0.000 1.234 268 I HN -0.114 nan 8.210 nan 0.000 0.425 269 F N 4.821 124.735 119.950 -0.060 0.000 2.520 269 F HA 0.883 5.407 4.527 -0.004 0.000 0.322 269 F C 0.027 175.718 175.800 -0.182 0.000 1.103 269 F CA -0.140 57.755 58.000 -0.175 0.000 0.926 269 F CB 1.934 40.788 39.000 -0.243 0.000 1.154 269 F HN 0.474 nan 8.300 nan 0.000 0.453 270 G N 2.070 110.362 108.800 -0.846 0.000 2.663 270 G HA2 0.563 4.521 3.960 -0.004 0.000 0.299 270 G HA3 0.563 4.521 3.960 -0.004 0.000 0.299 270 G C -1.537 172.974 174.900 -0.648 0.000 1.372 270 G CA -0.460 44.340 45.100 -0.499 0.000 0.781 270 G HN 0.989 nan 8.290 nan 0.000 0.491 271 G N -1.847 106.793 108.800 -0.266 0.000 2.498 271 G HA2 0.549 4.506 3.960 -0.004 0.000 0.312 271 G HA3 0.549 4.506 3.960 -0.004 0.000 0.312 271 G C -0.447 174.370 174.900 -0.138 0.000 1.230 271 G CA 0.063 45.071 45.100 -0.152 0.000 0.968 271 G HN 0.901 nan 8.290 nan 0.000 0.481 272 C N -0.421 118.823 119.300 -0.093 0.000 2.769 272 C HA 0.543 5.000 4.460 -0.004 0.000 0.086 272 C C 1.200 176.065 174.990 -0.209 0.000 2.496 272 C CA -0.298 58.621 59.018 -0.165 0.000 1.923 272 C CB 0.274 27.906 27.740 -0.180 0.000 2.940 272 C HN 0.784 nan 8.230 nan 0.000 0.347 273 C N 2.259 121.359 119.300 -0.333 0.000 2.538 273 C HA 0.435 4.893 4.460 -0.004 0.000 0.408 273 C C 1.570 176.386 174.990 -0.289 0.000 1.421 273 C CA 1.494 60.255 59.018 -0.428 0.000 1.642 273 C CB -0.929 26.252 27.740 -0.932 0.000 2.553 273 C HN 1.286 nan 8.230 nan 0.000 0.604 274 G N 3.447 112.182 108.800 -0.108 0.000 2.176 274 G HA2 -0.210 3.748 3.960 -0.004 0.000 0.253 274 G HA3 -0.210 3.748 3.960 -0.004 0.000 0.253 274 G C 0.067 174.861 174.900 -0.177 0.000 0.979 274 G CA 0.353 45.449 45.100 -0.006 0.000 0.641 274 G HN 0.762 nan 8.290 nan 0.000 0.530 275 T N 1.892 116.305 114.554 -0.235 0.000 2.869 275 T HA 0.564 4.912 4.350 -0.004 0.000 0.295 275 T C 0.685 175.282 174.700 -0.170 0.000 0.987 275 T CA 0.758 62.617 62.100 -0.402 0.000 1.109 275 T CB 1.582 70.302 68.868 -0.247 0.000 0.932 275 T HN 1.007 nan 8.240 nan 0.000 0.518 276 T N 0.479 115.028 114.554 -0.009 0.000 2.888 276 T HA 0.493 4.840 4.350 -0.004 0.000 0.288 276 T C -2.292 172.498 174.700 0.152 0.000 1.063 276 T CA -2.219 59.954 62.100 0.121 0.000 1.010 276 T CB 1.500 70.449 68.868 0.134 0.000 1.214 276 T HN 0.067 nan 8.240 nan 0.000 0.533 277 P HA -0.050 nan 4.420 nan 0.000 0.218 277 P C 1.345 178.597 177.300 -0.079 0.000 1.148 277 P CA 0.960 63.978 63.100 -0.137 0.000 0.822 277 P CB 0.130 31.624 31.700 -0.343 0.000 0.784 278 E N -1.280 118.868 120.200 -0.086 0.000 2.110 278 E HA -0.238 4.109 4.350 -0.004 0.000 0.193 278 E C 1.615 178.063 176.600 -0.253 0.000 0.988 278 E CA 1.118 57.430 56.400 -0.146 0.000 0.804 278 E CB -0.222 29.385 29.700 -0.154 0.000 0.745 278 E HN 0.341 nan 8.360 nan 0.000 0.458 279 H N -0.550 118.334 119.070 -0.310 0.000 2.299 279 H HA -0.091 4.463 4.556 -0.004 0.000 0.302 279 H C 2.162 176.843 175.328 -1.078 0.000 1.078 279 H CA 1.717 57.364 56.048 -0.668 0.000 1.323 279 H CB -0.171 29.175 29.762 -0.693 0.000 1.381 279 H HN 0.007 nan 8.280 nan 0.000 0.498 280 V N 0.976 120.572 119.914 -0.530 0.000 2.392 280 V HA -0.268 3.849 4.120 -0.004 0.000 0.249 280 V C 2.156 178.165 176.094 -0.142 0.000 1.059 280 V CA 1.778 63.895 62.300 -0.304 0.000 1.051 280 V CB -0.399 31.450 31.823 0.044 0.000 0.658 280 V HN 0.385 nan 8.190 nan 0.000 0.455 281 K N -0.557 119.766 120.400 -0.129 0.000 2.063 281 K HA -0.201 4.117 4.320 -0.004 0.000 0.208 281 K C 2.094 178.658 176.600 -0.061 0.000 1.048 281 K CA 1.514 57.760 56.287 -0.070 0.000 0.928 281 K CB -0.321 32.134 32.500 -0.075 0.000 0.713 281 K HN 0.282 nan 8.250 nan 0.000 0.442 282 L N 0.326 121.477 121.223 -0.121 0.000 2.109 282 L HA -0.064 4.273 4.340 -0.004 0.000 0.207 282 L C 1.797 178.722 176.870 0.092 0.000 1.086 282 L CA 1.474 56.290 54.840 -0.041 0.000 0.760 282 L CB -0.398 41.621 42.059 -0.066 0.000 0.910 282 L HN 0.013 nan 8.230 nan 0.000 0.437 283 F N 0.080 120.007 119.950 -0.040 0.000 2.126 283 F HA -0.185 4.340 4.527 -0.004 0.000 0.299 283 F C 2.779 178.538 175.800 -0.068 0.000 1.096 283 F CA 1.427 59.390 58.000 -0.063 0.000 1.255 283 F CB -1.181 37.816 39.000 -0.005 0.000 0.997 283 F HN 0.154 nan 8.300 nan 0.000 0.479 284 R N 1.024 121.619 120.500 0.158 0.000 2.083 284 R HA -0.155 4.183 4.340 -0.004 0.000 0.237 284 R C 2.044 178.357 176.300 0.022 0.000 1.137 284 R CA 1.744 57.884 56.100 0.067 0.000 0.951 284 R CB -0.448 29.878 30.300 0.043 0.000 0.851 284 R HN 0.186 nan 8.270 nan 0.000 0.434 285 K N -0.654 119.757 120.400 0.018 0.000 2.026 285 K HA -0.075 4.242 4.320 -0.004 0.000 0.208 285 K C 1.999 178.587 176.600 -0.020 0.000 1.048 285 K CA 1.655 57.940 56.287 -0.004 0.000 0.929 285 K CB -0.141 32.357 32.500 -0.003 0.000 0.713 285 K HN 0.032 nan 8.250 nan 0.000 0.439 286 V N 1.501 121.406 119.914 -0.015 0.000 2.379 286 V HA -0.201 3.916 4.120 -0.004 0.000 0.245 286 V C 2.165 178.192 176.094 -0.112 0.000 1.044 286 V CA 1.231 63.496 62.300 -0.058 0.000 1.036 286 V CB -0.336 31.455 31.823 -0.053 0.000 0.664 286 V HN 0.231 nan 8.190 nan 0.000 0.453 287 L N 0.619 121.772 121.223 -0.117 0.000 2.017 287 L HA 0.206 4.543 4.340 -0.004 0.000 0.208 287 L C 1.538 178.321 176.870 -0.146 0.000 1.073 287 L CA 2.140 56.878 54.840 -0.170 0.000 0.745 287 L CB -1.111 40.864 42.059 -0.139 0.000 0.894 287 L HN 0.483 nan 8.230 nan 0.000 0.432 288 G N -0.399 108.348 108.800 -0.088 0.000 2.566 288 G HA2 -0.344 3.614 3.960 -0.004 0.000 0.280 288 G HA3 -0.344 3.614 3.960 -0.004 0.000 0.280 288 G C -0.102 174.753 174.900 -0.075 0.000 1.225 288 G CA 0.269 45.324 45.100 -0.075 0.000 0.966 288 G HN 0.540 nan 8.290 nan 0.000 0.560 289 N N 1.995 120.652 118.700 -0.072 0.000 2.511 289 N HA 0.496 5.233 4.740 -0.004 0.000 0.249 289 N C -0.119 175.350 175.510 -0.069 0.000 0.971 289 N CA -0.181 52.837 53.050 -0.055 0.000 0.938 289 N CB 1.311 39.778 38.487 -0.033 0.000 1.131 289 N HN 0.571 nan 8.380 nan 0.000 0.505 290 R N 0.696 121.152 120.500 -0.073 0.000 2.686 290 R HA 0.393 4.730 4.340 -0.004 0.000 0.283 290 R C -0.350 175.994 176.300 0.074 0.000 0.978 290 R CA -0.886 55.174 56.100 -0.066 0.000 0.897 290 R CB 2.556 32.661 30.300 -0.326 0.000 1.192 290 R HN 0.284 nan 8.270 nan 0.000 0.457 291 K N 3.591 124.078 120.400 0.145 0.000 2.205 291 K HA 0.294 4.611 4.320 -0.004 0.000 0.279 291 K C -2.047 174.719 176.600 0.277 0.000 1.027 291 K CA -1.786 54.602 56.287 0.168 0.000 0.932 291 K CB 0.934 33.508 32.500 0.123 0.000 1.032 291 K HN 0.306 nan 8.250 nan 0.000 0.466 292 P HA -0.011 nan 4.420 nan 0.000 0.270 292 P C -0.655 176.690 177.300 0.076 0.000 1.223 292 P CA -0.373 62.850 63.100 0.206 0.000 0.785 292 P CB 0.567 32.398 31.700 0.218 0.000 0.923 293 L N 0.905 122.088 121.223 -0.066 0.000 2.453 293 L HA 0.200 4.537 4.340 -0.004 0.000 0.261 293 L C 1.364 178.222 176.870 -0.019 0.000 1.179 293 L CA 0.056 54.839 54.840 -0.095 0.000 0.813 293 L CB -0.451 41.486 42.059 -0.203 0.000 1.110 293 L HN 0.447 nan 8.230 nan 0.000 0.466 294 Q N 2.759 122.546 119.800 -0.021 0.000 2.300 294 Q HA 0.097 4.435 4.340 -0.004 0.000 0.280 294 Q C -0.525 175.457 176.000 -0.030 0.000 1.033 294 Q CA -0.352 55.443 55.803 -0.014 0.000 0.903 294 Q CB 0.518 29.245 28.738 -0.017 0.000 1.195 294 Q HN 0.446 nan 8.270 nan 0.000 0.386 295 R N 3.835 124.313 120.500 -0.037 0.000 2.294 295 R HA 0.475 4.812 4.340 -0.004 0.000 0.319 295 R C -0.998 175.256 176.300 -0.076 0.000 0.984 295 R CA -0.548 55.515 56.100 -0.061 0.000 0.861 295 R CB 1.595 31.844 30.300 -0.084 0.000 1.104 295 R HN 0.641 nan 8.270 nan 0.000 0.451 296 K N 1.796 122.147 120.400 -0.082 0.000 1.961 296 K HA 0.495 4.812 4.320 -0.004 0.000 0.247 296 K C -1.347 175.190 176.600 -0.105 0.000 0.976 296 K CA -0.803 55.433 56.287 -0.085 0.000 0.828 296 K CB 1.760 34.214 32.500 -0.076 0.000 1.585 296 K HN 0.806 nan 8.250 nan 0.000 0.537 297 K N 0.672 121.005 120.400 -0.112 0.000 2.675 297 K HA 0.254 4.571 4.320 -0.004 0.000 0.280 297 K C -1.708 174.801 176.600 -0.152 0.000 0.993 297 K CA -1.011 55.189 56.287 -0.147 0.000 0.863 297 K CB 1.063 33.497 32.500 -0.111 0.000 1.438 297 K HN 0.286 nan 8.250 nan 0.000 0.389 298 K N 1.984 122.237 120.400 -0.245 0.000 2.249 298 K HA 0.288 4.605 4.320 -0.004 0.000 0.280 298 K C -0.467 176.100 176.600 -0.055 0.000 1.033 298 K CA -0.582 55.587 56.287 -0.197 0.000 0.946 298 K CB 1.071 33.355 32.500 -0.361 0.000 1.005 298 K HN 0.392 nan 8.250 nan 0.000 0.469 299 R N 2.966 123.465 120.500 -0.003 0.000 2.393 299 R HA 0.529 4.866 4.340 -0.004 0.000 0.310 299 R C -0.117 176.233 176.300 0.082 0.000 0.968 299 R CA -0.578 55.546 56.100 0.039 0.000 0.867 299 R CB 0.905 31.207 30.300 0.003 0.000 1.124 299 R HN 0.659 nan 8.270 nan 0.000 0.450 300 I N -1.498 119.135 120.570 0.106 0.000 3.006 300 I HA 0.507 4.675 4.170 -0.004 0.000 0.306 300 I C -1.431 174.751 176.117 0.108 0.000 1.250 300 I CA -1.153 60.224 61.300 0.130 0.000 0.996 300 I CB 2.173 40.269 38.000 0.161 0.000 1.261 300 I HN 0.416 nan 8.210 nan 0.000 0.442 301 F N 3.853 123.820 119.950 0.027 0.000 2.361 301 F HA 0.857 5.382 4.527 -0.004 0.000 0.364 301 F C -0.141 175.710 175.800 0.085 0.000 1.120 301 F CA -0.123 57.870 58.000 -0.011 0.000 1.102 301 F CB 0.900 39.854 39.000 -0.076 0.000 1.183 301 F HN 0.840 nan 8.300 nan 0.000 0.476 302 A N 4.830 127.506 122.820 -0.240 0.000 2.606 302 A HA 0.811 5.129 4.320 -0.004 0.000 0.293 302 A C -1.547 175.958 177.584 -0.132 0.000 1.082 302 A CA -0.370 51.669 52.037 0.004 0.000 0.685 302 A CB 1.394 20.412 19.000 0.030 0.000 1.284 302 A HN 1.059 nan 8.150 nan 0.000 0.408 303 V N -1.197 118.746 119.914 0.049 0.000 3.074 303 V HA 1.013 5.130 4.120 -0.004 0.000 0.314 303 V C -0.146 175.990 176.094 0.071 0.000 1.117 303 V CA -0.091 62.224 62.300 0.026 0.000 1.014 303 V CB 1.372 33.246 31.823 0.085 0.000 1.057 303 V HN 2.010 nan 8.190 nan 0.000 0.438 304 S N 0.558 116.321 115.700 0.105 0.000 2.625 304 S HA 0.911 5.378 4.470 -0.004 0.000 0.271 304 S C -0.496 174.194 174.600 0.150 0.000 1.161 304 S CA -0.017 58.247 58.200 0.107 0.000 0.820 304 S CB 1.596 64.840 63.200 0.073 0.000 1.137 304 S HN 2.253 nan 8.310 nan 0.000 0.470 305 S N -0.481 115.246 115.700 0.044 0.000 2.745 305 S HA 0.738 5.205 4.470 -0.004 0.000 0.306 305 S C -2.564 171.963 174.600 -0.121 0.000 1.137 305 S CA -1.633 56.518 58.200 -0.083 0.000 0.900 305 S CB 0.864 64.017 63.200 -0.078 0.000 1.176 305 S HN 0.416 nan 8.310 nan 0.000 0.520 306 P HA -0.068 nan 4.420 nan 0.000 0.216 306 P C 1.282 178.550 177.300 -0.054 0.000 1.150 306 P CA 1.793 64.788 63.100 -0.174 0.000 0.837 306 P CB -0.016 31.466 31.700 -0.363 0.000 0.786 307 S N -3.303 112.360 115.700 -0.060 0.000 2.523 307 S HA 0.167 4.634 4.470 -0.004 0.000 0.217 307 S C 0.599 175.205 174.600 0.010 0.000 0.996 307 S CA -0.224 57.975 58.200 -0.002 0.000 0.921 307 S CB -0.182 63.021 63.200 0.006 0.000 0.829 307 S HN -0.021 nan 8.310 nan 0.000 0.495 308 K N 0.668 121.070 120.400 0.003 0.000 2.443 308 K HA 0.557 4.874 4.320 -0.004 0.000 0.252 308 K C -2.087 174.528 176.600 0.025 0.000 0.933 308 K CA -0.961 55.335 56.287 0.015 0.000 0.792 308 K CB 1.661 34.170 32.500 0.014 0.000 1.185 308 K HN 0.182 nan 8.250 nan 0.000 0.425 309 L N 5.208 126.444 121.223 0.023 0.000 2.298 309 L HA 0.418 4.755 4.340 -0.004 0.000 0.284 309 L C -1.516 175.376 176.870 0.036 0.000 1.013 309 L CA -0.466 54.387 54.840 0.022 0.000 0.824 309 L CB 1.674 43.727 42.059 -0.010 0.000 1.221 309 L HN 0.398 nan 8.230 nan 0.000 0.418 310 V N 4.553 124.502 119.914 0.058 0.000 2.311 310 V HA 0.409 4.526 4.120 -0.004 0.000 0.275 310 V C 0.231 176.395 176.094 0.117 0.000 1.022 310 V CA -0.399 61.940 62.300 0.065 0.000 0.830 310 V CB 1.133 32.966 31.823 0.016 0.000 1.012 310 V HN 0.834 nan 8.190 nan 0.000 0.452 311 T N 5.430 120.070 114.554 0.144 0.000 2.806 311 T HA 0.423 4.771 4.350 -0.004 0.000 0.290 311 T C 0.159 174.959 174.700 0.166 0.000 0.966 311 T CA -0.037 62.192 62.100 0.215 0.000 1.060 311 T CB 0.515 69.487 68.868 0.174 0.000 0.927 311 T HN 0.384 nan 8.240 nan 0.000 0.485 312 F N 3.244 123.260 119.950 0.110 0.000 2.705 312 F HA 0.140 4.665 4.527 -0.004 0.000 0.355 312 F C 1.074 176.875 175.800 0.002 0.000 1.172 312 F CA -0.640 57.353 58.000 -0.012 0.000 1.332 312 F CB -0.131 38.892 39.000 0.038 0.000 1.621 312 F HN 0.560 nan 8.300 nan 0.000 0.605 313 D N -1.308 119.180 120.400 0.146 0.000 2.501 313 D HA 0.042 4.679 4.640 -0.004 0.000 0.224 313 D C 0.168 176.594 176.300 0.211 0.000 1.202 313 D CA 0.005 54.111 54.000 0.177 0.000 0.829 313 D CB -0.241 40.671 40.800 0.186 0.000 1.023 313 D HN 0.396 nan 8.370 nan 0.000 0.499 314 H N -2.692 116.383 119.070 0.009 0.000 3.003 314 H HA 0.293 4.847 4.556 -0.005 0.000 0.327 314 H C -1.513 173.813 175.328 -0.003 0.000 1.353 314 H CA -1.184 54.877 56.048 0.021 0.000 1.142 314 H CB -0.042 29.723 29.762 0.005 0.000 1.864 314 H HN -0.126 nan 8.280 nan 0.000 0.529 315 F N 2.051 121.951 119.950 -0.083 0.000 2.578 315 F HA 0.295 4.820 4.527 -0.003 0.000 0.381 315 F C -0.424 175.216 175.800 -0.267 0.000 1.069 315 F CA 0.021 57.936 58.000 -0.142 0.000 1.231 315 F CB 0.348 39.327 39.000 -0.036 0.000 1.086 315 F HN 0.308 nan 8.300 nan 0.000 0.564 316 V N 7.699 126.961 119.914 -1.087 0.000 2.350 316 V HA 0.221 4.338 4.120 -0.004 0.000 0.276 316 V C -0.369 175.300 176.094 -0.708 0.000 1.028 316 V CA -0.888 60.905 62.300 -0.846 0.000 0.860 316 V CB 1.241 32.412 31.823 -1.086 0.000 0.990 316 V HN 0.515 nan 8.190 nan 0.000 0.453 317 V N 7.199 126.947 119.914 -0.276 0.000 2.408 317 V HA 0.333 4.450 4.120 -0.004 0.000 0.267 317 V C 0.146 176.197 176.094 -0.072 0.000 1.047 317 V CA -0.017 62.243 62.300 -0.068 0.000 0.937 317 V CB 0.929 32.802 31.823 0.084 0.000 0.999 317 V HN 0.642 nan 8.190 nan 0.000 0.472 318 I N 4.785 125.324 120.570 -0.052 0.000 2.328 318 I HA 0.374 4.542 4.170 -0.004 0.000 0.287 318 I C 1.151 177.269 176.117 0.002 0.000 1.012 318 I CA -0.244 61.043 61.300 -0.022 0.000 1.195 318 I CB 1.282 39.275 38.000 -0.011 0.000 1.350 318 I HN 0.685 nan 8.210 nan 0.000 0.464 319 G N 4.725 113.527 108.800 0.004 0.000 2.313 319 G HA2 0.031 3.988 3.960 -0.004 0.000 0.250 319 G HA3 0.031 3.988 3.960 -0.004 0.000 0.250 319 G C 0.847 175.747 174.900 0.000 0.000 1.281 319 G CA -0.273 44.832 45.100 0.008 0.000 0.917 319 G HN 0.918 nan 8.290 nan 0.000 0.501 320 E N 2.335 122.538 120.200 0.005 0.000 2.400 320 E HA -0.014 4.333 4.350 -0.004 0.000 0.195 320 E C 1.806 178.407 176.600 0.003 0.000 1.012 320 E CA -0.407 55.994 56.400 0.002 0.000 0.875 320 E CB 0.075 29.782 29.700 0.012 0.000 0.859 320 E HN 0.385 nan 8.360 nan 0.000 0.498 321 R N 1.334 121.838 120.500 0.007 0.000 2.119 321 R HA -0.088 4.250 4.340 -0.004 0.000 0.246 321 R C 1.273 177.571 176.300 -0.003 0.000 1.146 321 R CA 0.983 57.089 56.100 0.010 0.000 0.962 321 R CB -0.890 29.419 30.300 0.015 0.000 0.863 321 R HN 0.336 nan 8.270 nan 0.000 0.442 322 I N 2.567 123.121 120.570 -0.027 0.000 2.532 322 I HA -0.003 4.164 4.170 -0.004 0.000 0.302 322 I C 0.224 176.284 176.117 -0.095 0.000 1.176 322 I CA 0.140 61.404 61.300 -0.060 0.000 1.975 322 I CB -0.631 37.313 38.000 -0.093 0.000 1.536 322 I HN 0.024 nan 8.210 nan 0.000 0.919 323 N N 6.327 124.997 118.700 -0.050 0.000 2.572 323 N HA 0.213 4.951 4.740 -0.004 0.000 0.287 323 N C -2.137 173.357 175.510 -0.026 0.000 1.136 323 N CA -1.356 51.660 53.050 -0.056 0.000 0.900 323 N CB 2.478 40.940 38.487 -0.040 0.000 1.484 323 N HN -0.037 nan 8.380 nan 0.000 0.526 324 P HA 0.014 nan 4.420 nan 0.000 0.230 324 P C 0.194 177.408 177.300 -0.144 0.000 1.158 324 P CA 0.238 63.347 63.100 0.014 0.000 0.769 324 P CB 0.148 31.963 31.700 0.191 0.000 0.807 325 A N 0.794 123.496 122.820 -0.197 0.000 2.537 325 A HA 0.376 4.693 4.320 -0.004 0.000 0.260 325 A C 1.556 179.027 177.584 -0.190 0.000 1.082 325 A CA 0.666 52.556 52.037 -0.245 0.000 0.765 325 A CB -1.448 17.418 19.000 -0.223 0.000 1.019 325 A HN 0.370 nan 8.150 nan 0.000 0.507 326 G N 2.629 111.312 108.800 -0.194 0.000 2.148 326 G HA2 -0.253 3.704 3.960 -0.004 0.000 0.254 326 G HA3 -0.253 3.704 3.960 -0.004 0.000 0.254 326 G C 0.269 175.135 174.900 -0.057 0.000 0.981 326 G CA 0.553 45.571 45.100 -0.136 0.000 0.670 326 G HN 0.930 nan 8.290 nan 0.000 0.528 327 R N 0.137 120.620 120.500 -0.027 0.000 2.363 327 R HA 0.342 4.679 4.340 -0.004 0.000 0.297 327 R C 1.338 177.703 176.300 0.109 0.000 1.208 327 R CA -0.462 55.661 56.100 0.040 0.000 1.121 327 R CB 0.760 31.091 30.300 0.051 0.000 1.124 327 R HN 0.262 nan 8.270 nan 0.000 0.561 328 K N 1.128 121.586 120.400 0.097 0.000 2.020 328 K HA -0.256 4.061 4.320 -0.004 0.000 0.212 328 K C 1.794 178.482 176.600 0.145 0.000 1.050 328 K CA 1.586 57.957 56.287 0.141 0.000 0.929 328 K CB 0.053 32.605 32.500 0.087 0.000 0.714 328 K HN 0.067 nan 8.250 nan 0.000 0.443 329 K N 1.578 122.036 120.400 0.096 0.000 2.002 329 K HA -0.152 4.166 4.320 -0.004 0.000 0.209 329 K C 2.014 178.669 176.600 0.091 0.000 1.048 329 K CA 1.122 57.454 56.287 0.074 0.000 0.930 329 K CB -0.532 32.001 32.500 0.055 0.000 0.714 329 K HN 0.069 nan 8.250 nan 0.000 0.438 330 L N 0.383 121.677 121.223 0.119 0.000 2.046 330 L HA -0.093 4.245 4.340 -0.004 0.000 0.208 330 L C 2.153 179.152 176.870 0.214 0.000 1.077 330 L CA 1.874 56.798 54.840 0.140 0.000 0.747 330 L CB -0.805 41.332 42.059 0.130 0.000 0.896 330 L HN 0.511 nan 8.230 nan 0.000 0.432 331 W N 0.120 121.429 121.300 0.015 0.000 2.338 331 W HA -0.289 4.368 4.660 -0.004 0.000 0.304 331 W C 2.151 178.675 176.519 0.008 0.000 1.212 331 W CA 1.434 58.789 57.345 0.017 0.000 1.264 331 W CB -0.051 29.413 29.460 0.007 0.000 1.142 331 W HN 0.356 nan 8.180 nan 0.000 0.512 332 A N 0.657 123.448 122.820 -0.049 0.000 1.902 332 A HA -0.231 4.086 4.320 -0.004 0.000 0.217 332 A C 1.789 179.256 177.584 -0.196 0.000 1.181 332 A CA 1.816 53.731 52.037 -0.203 0.000 0.623 332 A CB -0.869 18.086 19.000 -0.074 0.000 0.818 332 A HN 0.293 nan 8.150 nan 0.000 0.443 333 E N -0.243 119.905 120.200 -0.087 0.000 2.150 333 E HA -0.123 4.225 4.350 -0.004 0.000 0.193 333 E C 2.073 178.589 176.600 -0.141 0.000 0.985 333 E CA 1.057 57.410 56.400 -0.078 0.000 0.814 333 E CB -0.452 29.250 29.700 0.004 0.000 0.752 333 E HN 0.718 nan 8.360 nan 0.000 0.466 334 M N 0.396 119.935 119.600 -0.101 0.000 2.117 334 M HA -0.174 4.303 4.480 -0.004 0.000 0.262 334 M C 2.251 178.282 176.300 -0.450 0.000 1.065 334 M CA 1.415 56.634 55.300 -0.135 0.000 1.114 334 M CB -0.370 32.348 32.600 0.197 0.000 1.361 334 M HN 0.050 nan 8.290 nan 0.000 0.408 335 Q N 0.795 120.310 119.800 -0.475 0.000 2.226 335 Q HA -0.174 4.163 4.340 -0.004 0.000 0.204 335 Q C 1.617 177.386 176.000 -0.386 0.000 0.975 335 Q CA 1.305 56.808 55.803 -0.500 0.000 0.866 335 Q CB -0.123 28.237 28.738 -0.629 0.000 0.915 335 Q HN 0.575 nan 8.270 nan 0.000 0.440 336 K N -1.201 118.993 120.400 -0.342 0.000 2.417 336 K HA 0.201 4.519 4.320 -0.004 0.000 0.196 336 K C 0.659 177.084 176.600 -0.290 0.000 1.023 336 K CA 0.583 56.716 56.287 -0.257 0.000 1.122 336 K CB 0.482 32.878 32.500 -0.174 0.000 0.850 336 K HN 0.100 nan 8.250 nan 0.000 0.521 337 G N 2.050 110.526 108.800 -0.540 0.000 2.176 337 G HA2 -0.277 3.680 3.960 -0.004 0.000 0.252 337 G HA3 -0.277 3.680 3.960 -0.004 0.000 0.252 337 G C -0.664 174.113 174.900 -0.204 0.000 1.024 337 G CA -0.003 44.703 45.100 -0.658 0.000 0.755 337 G HN 0.524 nan 8.290 nan 0.000 0.507 338 N N 0.591 119.211 118.700 -0.133 0.000 2.405 338 N HA 0.211 4.948 4.740 -0.004 0.000 0.260 338 N C 1.264 176.967 175.510 0.321 0.000 1.152 338 N CA 0.415 53.519 53.050 0.090 0.000 0.948 338 N CB 0.475 38.988 38.487 0.044 0.000 1.111 338 N HN 0.621 nan 8.380 nan 0.000 0.485 339 E N 2.403 122.788 120.200 0.310 0.000 2.127 339 E HA -0.042 4.306 4.350 -0.004 0.000 0.191 339 E C 0.855 177.561 176.600 0.177 0.000 0.964 339 E CA 0.327 56.902 56.400 0.292 0.000 0.832 339 E CB 0.236 30.089 29.700 0.254 0.000 0.790 339 E HN 0.574 nan 8.360 nan 0.000 0.465 340 E N 1.265 121.546 120.200 0.135 0.000 2.097 340 E HA -0.206 4.142 4.350 -0.004 0.000 0.196 340 E C 2.095 178.747 176.600 0.087 0.000 1.000 340 E CA 0.760 57.216 56.400 0.093 0.000 0.804 340 E CB -0.261 29.482 29.700 0.072 0.000 0.740 340 E HN 0.321 nan 8.360 nan 0.000 0.454 341 I N 0.417 121.044 120.570 0.097 0.000 2.361 341 I HA -0.224 3.943 4.170 -0.004 0.000 0.251 341 I C 1.972 178.142 176.117 0.088 0.000 1.133 341 I CA 0.774 62.124 61.300 0.084 0.000 1.413 341 I CB 0.188 38.238 38.000 0.084 0.000 1.073 341 I HN -0.097 nan 8.210 nan 0.000 0.424 342 V N 1.209 121.191 119.914 0.113 0.000 2.453 342 V HA -0.239 3.878 4.120 -0.004 0.000 0.247 342 V C 2.312 178.445 176.094 0.065 0.000 1.048 342 V CA 1.676 64.029 62.300 0.090 0.000 1.049 342 V CB -0.342 31.543 31.823 0.105 0.000 0.672 342 V HN 0.362 nan 8.190 nan 0.000 0.457 343 I N 0.132 120.746 120.570 0.074 0.000 2.226 343 I HA -0.293 3.874 4.170 -0.004 0.000 0.245 343 I C 2.585 178.732 176.117 0.050 0.000 1.100 343 I CA 1.913 63.249 61.300 0.062 0.000 1.374 343 I CB -0.380 37.658 38.000 0.064 0.000 1.057 343 I HN 0.280 nan 8.210 nan 0.000 0.413 344 K N 0.959 121.389 120.400 0.050 0.000 2.057 344 K HA -0.260 4.057 4.320 -0.004 0.000 0.207 344 K C 2.066 178.689 176.600 0.037 0.000 1.049 344 K CA 1.677 57.989 56.287 0.041 0.000 0.931 344 K CB 0.010 32.534 32.500 0.041 0.000 0.714 344 K HN 0.067 nan 8.250 nan 0.000 0.440 345 E N 0.331 120.555 120.200 0.040 0.000 2.077 345 E HA -0.156 4.192 4.350 -0.004 0.000 0.193 345 E C 1.607 178.224 176.600 0.028 0.000 0.989 345 E CA 1.528 57.947 56.400 0.033 0.000 0.800 345 E CB -0.185 29.535 29.700 0.033 0.000 0.746 345 E HN 0.419 nan 8.360 nan 0.000 0.452 346 A N 0.795 123.633 122.820 0.030 0.000 1.855 346 A HA -0.203 4.114 4.320 -0.004 0.000 0.215 346 A C 2.063 179.665 177.584 0.030 0.000 1.191 346 A CA 1.836 53.891 52.037 0.029 0.000 0.613 346 A CB -0.475 18.546 19.000 0.036 0.000 0.829 346 A HN 0.170 nan 8.150 nan 0.000 0.442 347 K N -0.834 119.585 120.400 0.032 0.000 2.063 347 K HA -0.132 4.186 4.320 -0.004 0.000 0.208 347 K C 2.136 178.751 176.600 0.026 0.000 1.048 347 K CA 1.874 58.179 56.287 0.030 0.000 0.928 347 K CB -0.504 32.014 32.500 0.031 0.000 0.713 347 K HN 0.508 nan 8.250 nan 0.000 0.442 348 T N 1.548 116.117 114.554 0.026 0.000 2.746 348 T HA -0.171 4.176 4.350 -0.004 0.000 0.267 348 T C 1.872 176.585 174.700 0.022 0.000 1.039 348 T CA 1.308 63.422 62.100 0.023 0.000 1.142 348 T CB -0.141 68.741 68.868 0.023 0.000 0.866 348 T HN 0.318 nan 8.240 nan 0.000 0.444 349 Q N 0.227 120.041 119.800 0.022 0.000 2.084 349 Q HA -0.057 4.280 4.340 -0.004 0.000 0.202 349 Q C 2.588 178.601 176.000 0.022 0.000 0.978 349 Q CA 1.085 56.901 55.803 0.021 0.000 0.844 349 Q CB -0.381 28.369 28.738 0.019 0.000 0.898 349 Q HN 0.350 nan 8.270 nan 0.000 0.426 350 V N 1.425 121.353 119.914 0.023 0.000 2.343 350 V HA -0.254 3.864 4.120 -0.004 0.000 0.247 350 V C 1.868 177.975 176.094 0.022 0.000 1.051 350 V CA 1.941 64.255 62.300 0.023 0.000 1.036 350 V CB -0.516 31.321 31.823 0.024 0.000 0.654 350 V HN 0.361 nan 8.190 nan 0.000 0.451 351 E N -0.139 120.074 120.200 0.021 0.000 2.160 351 E HA -0.250 4.098 4.350 -0.004 0.000 0.195 351 E C 1.989 178.600 176.600 0.019 0.000 0.991 351 E CA 1.056 57.467 56.400 0.019 0.000 0.810 351 E CB -0.102 29.609 29.700 0.019 0.000 0.742 351 E HN 0.388 nan 8.360 nan 0.000 0.466 352 K N -1.136 119.276 120.400 0.020 0.000 2.426 352 K HA 0.071 4.388 4.320 -0.004 0.000 0.193 352 K C 0.891 177.505 176.600 0.025 0.000 1.028 352 K CA 0.673 56.972 56.287 0.020 0.000 1.047 352 K CB 0.912 33.423 32.500 0.019 0.000 0.821 352 K HN 0.239 nan 8.250 nan 0.000 0.513 353 G N -1.190 107.626 108.800 0.027 0.000 2.273 353 G HA2 -0.131 3.827 3.960 -0.004 0.000 0.162 353 G HA3 -0.131 3.827 3.960 -0.004 0.000 0.162 353 G C 0.031 174.955 174.900 0.039 0.000 1.006 353 G CA -0.284 44.837 45.100 0.036 0.000 0.704 353 G HN 0.374 nan 8.290 nan 0.000 0.487 354 A N 0.437 123.275 122.820 0.030 0.000 2.488 354 A HA 0.643 4.961 4.320 -0.004 0.000 0.249 354 A C 0.954 178.547 177.584 0.015 0.000 1.083 354 A CA 0.913 52.963 52.037 0.022 0.000 0.768 354 A CB 0.273 19.284 19.000 0.019 0.000 1.017 354 A HN 0.382 nan 8.150 nan 0.000 0.496 355 E N 1.064 121.263 120.200 -0.002 0.000 2.431 355 E HA 0.198 4.545 4.350 -0.004 0.000 0.200 355 E C -0.569 176.026 176.600 -0.008 0.000 0.995 355 E CA 0.373 56.769 56.400 -0.006 0.000 0.915 355 E CB 0.656 30.345 29.700 -0.020 0.000 0.930 355 E HN 0.486 nan 8.360 nan 0.000 0.496 356 V N 1.410 121.317 119.914 -0.011 0.000 2.971 356 V HA 0.367 4.484 4.120 -0.004 0.000 0.309 356 V C -0.945 175.156 176.094 0.013 0.000 1.130 356 V CA -0.770 61.538 62.300 0.013 0.000 0.964 356 V CB 2.441 34.277 31.823 0.022 0.000 1.029 356 V HN 0.034 nan 8.190 nan 0.000 0.427 357 L N 2.275 123.511 121.223 0.022 0.000 2.356 357 L HA 0.557 4.895 4.340 -0.004 0.000 0.277 357 L C -0.724 176.140 176.870 -0.009 0.000 0.996 357 L CA -0.489 54.356 54.840 0.009 0.000 0.822 357 L CB 1.940 44.009 42.059 0.017 0.000 1.256 357 L HN 0.632 nan 8.230 nan 0.000 0.413 358 D N 2.077 122.460 120.400 -0.027 0.000 2.304 358 D HA 0.409 5.047 4.640 -0.004 0.000 0.250 358 D C -0.997 175.254 176.300 -0.082 0.000 1.107 358 D CA 0.060 54.026 54.000 -0.056 0.000 0.885 358 D CB 1.480 42.247 40.800 -0.054 0.000 1.192 358 D HN 0.102 nan 8.370 nan 0.000 0.436 359 V N 5.176 125.022 119.914 -0.113 0.000 2.482 359 V HA 0.384 4.501 4.120 -0.004 0.000 0.295 359 V C -0.315 175.623 176.094 -0.261 0.000 1.026 359 V CA -0.953 61.225 62.300 -0.203 0.000 0.856 359 V CB 1.425 33.157 31.823 -0.151 0.000 1.001 359 V HN 0.642 nan 8.190 nan 0.000 0.424 360 N N 3.534 122.021 118.700 -0.355 0.000 2.225 360 N HA 0.472 5.209 4.740 -0.004 0.000 0.298 360 N C -1.104 174.197 175.510 -0.347 0.000 1.076 360 N CA -0.444 52.467 53.050 -0.231 0.000 0.792 360 N CB 2.200 40.621 38.487 -0.110 0.000 1.498 360 N HN 0.417 nan 8.380 nan 0.000 0.474 361 F N 1.873 121.882 119.950 0.098 0.000 2.850 361 F HA 0.331 4.855 4.527 -0.004 0.000 0.306 361 F C 1.687 177.628 175.800 0.234 0.000 1.162 361 F CA 0.183 58.308 58.000 0.208 0.000 1.327 361 F CB 0.155 39.288 39.000 0.222 0.000 0.953 361 F HN 0.792 nan 8.300 nan 0.000 0.507 362 G N 1.463 110.339 108.800 0.127 0.000 2.651 362 G HA2 -0.360 3.597 3.960 -0.004 0.000 0.315 362 G HA3 -0.360 3.597 3.960 -0.004 0.000 0.315 362 G C 0.303 175.170 174.900 -0.055 0.000 1.258 362 G CA 0.061 45.061 45.100 -0.166 0.000 1.002 362 G HN 0.240 nan 8.290 nan 0.000 0.551 363 I N 2.460 122.959 120.570 -0.118 0.000 2.293 363 I HA 0.142 4.310 4.170 -0.004 0.000 0.299 363 I C 1.498 177.798 176.117 0.306 0.000 1.153 363 I CA 0.167 61.537 61.300 0.117 0.000 1.302 363 I CB 0.530 38.620 38.000 0.149 0.000 1.460 363 I HN 0.597 nan 8.210 nan 0.000 0.552 364 E N 2.406 122.732 120.200 0.210 0.000 2.273 364 E HA -0.235 4.113 4.350 -0.004 0.000 0.198 364 E C 2.023 178.702 176.600 0.132 0.000 1.002 364 E CA 1.554 58.065 56.400 0.185 0.000 0.828 364 E CB 0.025 29.801 29.700 0.127 0.000 0.747 364 E HN 0.785 nan 8.360 nan 0.000 0.491 365 S N 0.139 115.913 115.700 0.122 0.000 2.481 365 S HA -0.111 4.357 4.470 -0.004 0.000 0.231 365 S C 1.694 176.342 174.600 0.080 0.000 0.996 365 S CA 0.627 58.876 58.200 0.082 0.000 0.942 365 S CB 0.162 63.404 63.200 0.069 0.000 0.768 365 S HN 0.079 nan 8.310 nan 0.000 0.520 366 Q N 0.205 120.085 119.800 0.133 0.000 2.247 366 Q HA 0.446 4.783 4.340 -0.004 0.000 0.204 366 Q C -0.557 175.442 176.000 -0.002 0.000 0.872 366 Q CA 0.059 55.904 55.803 0.069 0.000 0.951 366 Q CB 0.477 29.282 28.738 0.112 0.000 1.099 366 Q HN 0.478 nan 8.270 nan 0.000 0.501 367 I N 0.312 120.914 120.570 0.054 0.000 2.493 367 I HA 0.233 4.401 4.170 -0.004 0.000 0.298 367 I C -0.189 175.924 176.117 -0.006 0.000 0.998 367 I CA -1.141 60.176 61.300 0.029 0.000 1.137 367 I CB 1.644 39.737 38.000 0.155 0.000 1.310 367 I HN -0.055 nan 8.210 nan 0.000 0.445 368 D N 4.410 124.800 120.400 -0.018 0.000 2.343 368 D HA 0.128 4.766 4.640 -0.004 0.000 0.255 368 D C 1.101 177.397 176.300 -0.008 0.000 1.187 368 D CA -0.139 53.852 54.000 -0.015 0.000 0.875 368 D CB 1.545 42.333 40.800 -0.021 0.000 1.136 368 D HN 0.258 nan 8.370 nan 0.000 0.469 369 V N 5.698 125.582 119.914 -0.050 0.000 2.380 369 V HA -0.278 3.839 4.120 -0.004 0.000 0.251 369 V C 2.448 178.493 176.094 -0.082 0.000 1.063 369 V CA 1.793 64.038 62.300 -0.091 0.000 1.055 369 V CB -0.475 31.301 31.823 -0.078 0.000 0.657 369 V HN 0.602 nan 8.190 nan 0.000 0.455 370 R N -1.144 119.331 120.500 -0.042 0.000 2.096 370 R HA -0.192 4.145 4.340 -0.004 0.000 0.235 370 R C 2.318 178.607 176.300 -0.018 0.000 1.127 370 R CA 1.969 58.042 56.100 -0.045 0.000 0.968 370 R CB -0.536 29.739 30.300 -0.042 0.000 0.861 370 R HN 0.687 nan 8.270 nan 0.000 0.440 371 Y N 1.240 121.479 120.300 -0.102 0.000 2.200 371 Y HA -0.218 4.329 4.550 -0.004 0.000 0.290 371 Y C 2.137 178.004 175.900 -0.054 0.000 1.137 371 Y CA 1.199 59.265 58.100 -0.056 0.000 1.163 371 Y CB -0.003 38.441 38.460 -0.028 0.000 0.988 371 Y HN -0.240 nan 8.280 nan 0.000 0.518 372 V N 0.944 120.716 119.914 -0.237 0.000 2.295 372 V HA -0.303 3.815 4.120 -0.004 0.000 0.246 372 V C 2.076 178.040 176.094 -0.216 0.000 1.049 372 V CA 2.366 64.366 62.300 -0.500 0.000 1.024 372 V CB -0.640 30.762 31.823 -0.700 0.000 0.648 372 V HN 0.454 nan 8.190 nan 0.000 0.447 373 E N -0.066 120.044 120.200 -0.150 0.000 2.077 373 E HA -0.237 4.111 4.350 -0.004 0.000 0.193 373 E C 2.303 178.881 176.600 -0.037 0.000 0.989 373 E CA 1.213 57.568 56.400 -0.076 0.000 0.800 373 E CB -0.166 29.492 29.700 -0.069 0.000 0.746 373 E HN 0.565 nan 8.360 nan 0.000 0.452 374 K N 0.327 120.674 120.400 -0.088 0.000 2.057 374 K HA -0.099 4.219 4.320 -0.004 0.000 0.206 374 K C 2.121 178.761 176.600 0.066 0.000 1.050 374 K CA 0.764 57.020 56.287 -0.052 0.000 0.935 374 K CB 0.041 32.443 32.500 -0.163 0.000 0.715 374 K HN 0.081 nan 8.250 nan 0.000 0.439 375 I N 0.825 121.366 120.570 -0.049 0.000 2.202 375 I HA -0.204 3.964 4.170 -0.004 0.000 0.242 375 I C 2.310 178.499 176.117 0.121 0.000 1.091 375 I CA 1.207 62.510 61.300 0.005 0.000 1.368 375 I CB -0.842 37.122 38.000 -0.060 0.000 1.058 375 I HN -0.077 nan 8.210 nan 0.000 0.410 376 V N 0.488 120.490 119.914 0.146 0.000 2.407 376 V HA -0.288 3.829 4.120 -0.004 0.000 0.248 376 V C 2.551 178.747 176.094 0.170 0.000 1.055 376 V CA 1.792 64.210 62.300 0.196 0.000 1.049 376 V CB -0.640 31.291 31.823 0.181 0.000 0.662 376 V HN 0.489 nan 8.190 nan 0.000 0.455 377 Q N -0.905 118.991 119.800 0.161 0.000 2.137 377 Q HA -0.140 4.197 4.340 -0.004 0.000 0.198 377 Q C 2.256 178.443 176.000 0.313 0.000 0.960 377 Q CA 1.756 57.690 55.803 0.218 0.000 0.847 377 Q CB 0.054 28.939 28.738 0.245 0.000 0.915 377 Q HN 0.658 nan 8.270 nan 0.000 0.448 378 T N 1.243 115.958 114.554 0.269 0.000 2.732 378 T HA -0.046 4.301 4.350 -0.004 0.000 0.261 378 T C 1.829 176.655 174.700 0.210 0.000 1.040 378 T CA 0.845 63.095 62.100 0.249 0.000 1.145 378 T CB -0.211 68.781 68.868 0.206 0.000 0.866 378 T HN 0.213 nan 8.240 nan 0.000 0.427 379 L N 0.976 122.289 121.223 0.150 0.000 2.021 379 L HA -0.126 4.212 4.340 -0.004 0.000 0.215 379 L C -0.539 176.379 176.870 0.081 0.000 1.074 379 L CA 1.697 56.602 54.840 0.108 0.000 0.760 379 L CB -1.900 40.216 42.059 0.096 0.000 0.889 379 L HN 0.222 nan 8.230 nan 0.000 0.433 380 P HA -0.178 nan 4.420 nan 0.000 0.218 380 P C 1.116 178.328 177.300 -0.147 0.000 1.148 380 P CA 1.496 64.537 63.100 -0.099 0.000 0.822 380 P CB -0.009 31.515 31.700 -0.293 0.000 0.784 381 Y N -0.903 119.398 120.300 0.002 0.000 2.206 381 Y HA -0.111 4.437 4.550 -0.004 0.000 0.292 381 Y C 2.348 178.250 175.900 0.004 0.000 1.123 381 Y CA 0.928 59.029 58.100 0.001 0.000 1.142 381 Y CB -1.128 37.329 38.460 -0.004 0.000 1.006 381 Y HN -0.195 nan 8.280 nan 0.000 0.518 382 V N -2.520 117.495 119.914 0.169 0.000 2.488 382 V HA -0.105 4.013 4.120 -0.004 0.000 0.246 382 V C 1.924 178.057 176.094 0.065 0.000 1.046 382 V CA 1.776 64.133 62.300 0.095 0.000 1.053 382 V CB -0.791 31.075 31.823 0.071 0.000 0.679 382 V HN 0.397 nan 8.190 nan 0.000 0.458 383 S N -0.572 115.163 115.700 0.059 0.000 2.503 383 S HA 0.042 4.509 4.470 -0.004 0.000 0.217 383 S C 1.281 175.900 174.600 0.032 0.000 0.999 383 S CA 0.594 58.820 58.200 0.043 0.000 0.914 383 S CB -0.423 62.803 63.200 0.043 0.000 0.782 383 S HN 0.658 nan 8.310 nan 0.000 0.520 384 N N -0.010 118.705 118.700 0.024 0.000 2.967 384 N HA -0.142 4.595 4.740 -0.004 0.000 0.218 384 N C 0.113 175.622 175.510 -0.002 0.000 0.870 384 N CA 1.344 54.398 53.050 0.006 0.000 1.030 384 N CB -1.883 36.614 38.487 0.017 0.000 1.027 384 N HN 0.789 nan 8.380 nan 0.000 0.603 385 V N -2.230 117.692 119.914 0.015 0.000 2.975 385 V HA 0.826 4.944 4.120 -0.004 0.000 0.318 385 V C -2.309 173.821 176.094 0.060 0.000 1.077 385 V CA -1.819 60.498 62.300 0.029 0.000 1.000 385 V CB 1.823 33.665 31.823 0.032 0.000 1.066 385 V HN -0.206 nan 8.190 nan 0.000 0.452 386 P HA 0.422 nan 4.420 nan 0.000 0.272 386 P C -0.900 176.492 177.300 0.154 0.000 1.240 386 P CA -0.228 62.980 63.100 0.180 0.000 0.791 386 P CB 0.415 32.204 31.700 0.149 0.000 0.978 387 L N 0.222 121.552 121.223 0.179 0.000 2.333 387 L HA 0.521 4.859 4.340 -0.004 0.000 0.269 387 L C 0.345 177.169 176.870 -0.077 0.000 1.010 387 L CA -0.690 54.187 54.840 0.062 0.000 0.818 387 L CB 1.956 44.107 42.059 0.152 0.000 1.306 387 L HN 0.260 nan 8.230 nan 0.000 0.430 388 S N 2.942 118.607 115.700 -0.059 0.000 2.474 388 S HA 0.485 4.953 4.470 -0.004 0.000 0.320 388 S C -0.469 174.050 174.600 -0.135 0.000 1.067 388 S CA -0.685 57.458 58.200 -0.095 0.000 1.127 388 S CB 0.002 63.166 63.200 -0.061 0.000 0.971 388 S HN 0.451 nan 8.310 nan 0.000 0.472 389 L N 4.594 125.713 121.223 -0.173 0.000 2.407 389 L HA 0.279 4.616 4.340 -0.004 0.000 0.282 389 L C 0.395 177.026 176.870 -0.398 0.000 1.110 389 L CA -0.317 54.433 54.840 -0.150 0.000 0.863 389 L CB 0.204 42.279 42.059 0.027 0.000 1.207 389 L HN 0.593 nan 8.230 nan 0.000 0.454 390 D N 5.828 126.084 120.400 -0.240 0.000 2.524 390 D HA 0.380 5.017 4.640 -0.004 0.000 0.222 390 D C -0.431 175.795 176.300 -0.123 0.000 1.142 390 D CA -0.088 53.755 54.000 -0.263 0.000 0.973 390 D CB 0.209 40.915 40.800 -0.158 0.000 1.025 390 D HN 0.293 nan 8.370 nan 0.000 0.519 391 I N 2.059 122.531 120.570 -0.165 0.000 2.545 391 I HA 0.176 4.343 4.170 -0.004 0.000 0.292 391 I C 1.276 177.488 176.117 0.158 0.000 1.040 391 I CA -0.626 60.736 61.300 0.104 0.000 1.068 391 I CB 2.437 40.595 38.000 0.263 0.000 1.251 391 I HN 0.068 nan 8.210 nan 0.000 0.424 392 Q N 2.679 122.557 119.800 0.130 0.000 2.200 392 Q HA 0.067 4.405 4.340 -0.004 0.000 0.197 392 Q C 0.849 176.918 176.000 0.116 0.000 0.953 392 Q CA 0.366 56.237 55.803 0.114 0.000 0.851 392 Q CB 0.148 28.924 28.738 0.064 0.000 0.938 392 Q HN 0.595 nan 8.270 nan 0.000 0.488 393 N N 1.289 120.046 118.700 0.095 0.000 2.452 393 N HA -0.046 4.692 4.740 -0.004 0.000 0.266 393 N C 0.910 176.453 175.510 0.056 0.000 1.209 393 N CA -0.279 52.808 53.050 0.062 0.000 0.929 393 N CB 1.203 39.717 38.487 0.044 0.000 1.063 393 N HN -0.069 nan 8.380 nan 0.000 0.472 394 V N 3.675 123.604 119.914 0.025 0.000 2.392 394 V HA -0.235 3.882 4.120 -0.004 0.000 0.249 394 V C 1.931 178.010 176.094 -0.025 0.000 1.059 394 V CA 2.015 64.307 62.300 -0.013 0.000 1.051 394 V CB -0.678 31.128 31.823 -0.028 0.000 0.658 394 V HN 0.751 nan 8.190 nan 0.000 0.455 395 D N -0.218 120.173 120.400 -0.014 0.000 2.097 395 D HA -0.148 4.489 4.640 -0.004 0.000 0.197 395 D C 2.104 178.382 176.300 -0.036 0.000 0.984 395 D CA 1.193 55.178 54.000 -0.024 0.000 0.826 395 D CB -0.113 40.676 40.800 -0.018 0.000 0.973 395 D HN 0.336 nan 8.370 nan 0.000 0.460 396 L N -0.113 121.098 121.223 -0.019 0.000 2.141 396 L HA -0.134 4.203 4.340 -0.004 0.000 0.209 396 L C 2.330 179.189 176.870 -0.018 0.000 1.094 396 L CA 1.159 55.981 54.840 -0.030 0.000 0.763 396 L CB -0.417 41.635 42.059 -0.012 0.000 0.908 396 L HN 0.162 nan 8.230 nan 0.000 0.437 397 T N -0.928 113.636 114.554 0.016 0.000 2.684 397 T HA -0.294 4.054 4.350 -0.004 0.000 0.267 397 T C 1.709 176.350 174.700 -0.097 0.000 1.036 397 T CA 1.777 63.886 62.100 0.015 0.000 1.148 397 T CB -0.131 68.687 68.868 -0.083 0.000 0.863 397 T HN 0.384 nan 8.240 nan 0.000 0.436 398 E N 0.300 120.430 120.200 -0.117 0.000 2.077 398 E HA -0.190 4.158 4.350 -0.004 0.000 0.193 398 E C 2.416 178.834 176.600 -0.303 0.000 0.989 398 E CA 0.955 57.249 56.400 -0.176 0.000 0.800 398 E CB 0.074 29.729 29.700 -0.074 0.000 0.746 398 E HN 0.133 nan 8.360 nan 0.000 0.452 399 R N 0.191 120.568 120.500 -0.206 0.000 2.096 399 R HA -0.056 4.281 4.340 -0.004 0.000 0.235 399 R C 2.046 178.203 176.300 -0.238 0.000 1.127 399 R CA 1.352 57.319 56.100 -0.222 0.000 0.968 399 R CB -0.725 29.489 30.300 -0.144 0.000 0.861 399 R HN 0.257 nan 8.270 nan 0.000 0.440 400 A N 0.190 122.918 122.820 -0.155 0.000 1.897 400 A HA -0.036 4.281 4.320 -0.004 0.000 0.215 400 A C 2.133 179.653 177.584 -0.106 0.000 1.181 400 A CA 0.975 52.966 52.037 -0.076 0.000 0.620 400 A CB -0.500 18.525 19.000 0.041 0.000 0.821 400 A HN 0.209 nan 8.150 nan 0.000 0.443 401 L N -0.949 120.168 121.223 -0.178 0.000 2.083 401 L HA -0.179 4.158 4.340 -0.004 0.000 0.209 401 L C 2.856 179.489 176.870 -0.394 0.000 1.083 401 L CA 1.320 56.045 54.840 -0.192 0.000 0.752 401 L CB -0.425 41.537 42.059 -0.161 0.000 0.899 401 L HN 0.350 nan 8.230 nan 0.000 0.433 402 R N -0.056 119.984 120.500 -0.767 0.000 2.081 402 R HA -0.104 4.234 4.340 -0.004 0.000 0.235 402 R C 2.107 177.661 176.300 -1.243 0.000 1.131 402 R CA 1.424 56.901 56.100 -1.039 0.000 0.960 402 R CB -0.403 29.278 30.300 -1.032 0.000 0.856 402 R HN 0.310 nan 8.270 nan 0.000 0.436 403 A N -0.161 122.139 122.820 -0.866 0.000 2.251 403 A HA -0.021 4.297 4.320 -0.004 0.000 0.209 403 A C 0.086 177.562 177.584 -0.181 0.000 1.187 403 A CA -0.299 51.376 52.037 -0.603 0.000 0.823 403 A CB -0.225 18.628 19.000 -0.245 0.000 0.846 403 A HN 0.332 nan 8.150 nan 0.000 0.486 404 Y N 2.263 122.432 120.300 -0.219 0.000 2.496 404 Y HA 0.284 4.831 4.550 -0.004 0.000 0.334 404 Y C -2.099 173.786 175.900 -0.025 0.000 1.080 404 Y CA -2.170 55.886 58.100 -0.073 0.000 1.355 404 Y CB 0.901 39.324 38.460 -0.061 0.000 1.193 404 Y HN 0.112 nan 8.280 nan 0.000 0.523 405 P HA 0.277 nan 4.420 nan 0.000 0.238 405 P C 0.030 176.993 177.300 -0.562 0.000 1.794 405 P CA 0.760 63.578 63.100 -0.471 0.000 1.088 405 P CB 0.043 31.532 31.700 -0.351 0.000 1.923 406 G N 1.794 110.457 108.800 -0.228 0.000 2.278 406 G HA2 -0.026 3.931 3.960 -0.004 0.000 0.265 406 G HA3 -0.026 3.931 3.960 -0.004 0.000 0.265 406 G C -1.621 173.453 174.900 0.290 0.000 1.329 406 G CA -0.970 44.153 45.100 0.039 0.000 1.017 406 G HN 0.484 nan 8.290 nan 0.000 0.472 407 R N 0.677 121.336 120.500 0.265 0.000 2.246 407 R HA 0.604 4.942 4.340 -0.004 0.000 0.332 407 R C 0.752 177.085 176.300 0.055 0.000 0.974 407 R CA 0.267 56.437 56.100 0.117 0.000 0.837 407 R CB 0.756 31.051 30.300 -0.007 0.000 1.145 407 R HN 0.948 nan 8.270 nan 0.000 0.467 408 S N 3.700 119.285 115.700 -0.191 0.000 2.707 408 S HA 0.409 4.876 4.470 -0.004 0.000 0.276 408 S C -0.398 174.086 174.600 -0.194 0.000 1.179 408 S CA -0.909 57.013 58.200 -0.463 0.000 0.992 408 S CB 1.300 63.913 63.200 -0.979 0.000 1.030 408 S HN 0.460 nan 8.310 nan 0.000 0.554 409 L N 1.085 122.217 121.223 -0.153 0.000 2.313 409 L HA 0.652 4.989 4.340 -0.004 0.000 0.283 409 L C -1.310 175.551 176.870 -0.015 0.000 1.013 409 L CA -0.858 53.959 54.840 -0.038 0.000 0.816 409 L CB 1.010 43.072 42.059 0.005 0.000 1.236 409 L HN 0.749 nan 8.230 nan 0.000 0.419 410 F N 5.112 125.021 119.950 -0.067 0.000 2.404 410 F HA 0.415 4.939 4.527 -0.004 0.000 0.354 410 F C 0.456 176.238 175.800 -0.030 0.000 1.122 410 F CA -0.437 57.530 58.000 -0.055 0.000 1.080 410 F CB 0.652 39.627 39.000 -0.040 0.000 1.131 410 F HN 0.591 nan 8.300 nan 0.000 0.471 411 N N 4.609 122.846 118.700 -0.772 0.000 2.416 411 N HA 0.077 4.815 4.740 -0.004 0.000 0.265 411 N C -0.682 174.609 175.510 -0.366 0.000 1.195 411 N CA 0.984 53.755 53.050 -0.465 0.000 0.943 411 N CB 0.221 38.481 38.487 -0.379 0.000 1.115 411 N HN 0.842 nan 8.380 nan 0.000 0.481 412 S N 1.863 117.493 115.700 -0.116 0.000 3.344 412 S HA -0.107 4.360 4.470 -0.004 0.000 0.857 412 S C -0.699 173.951 174.600 0.084 0.000 1.135 412 S CA 0.153 58.346 58.200 -0.012 0.000 1.051 412 S CB -1.310 61.871 63.200 -0.032 0.000 0.755 412 S HN 0.946 nan 8.310 nan 0.000 0.268 413 A N 4.288 127.159 122.820 0.084 0.000 2.374 413 A HA 0.758 5.076 4.320 -0.004 0.000 0.305 413 A C 0.022 177.636 177.584 0.049 0.000 1.053 413 A CA -0.968 51.117 52.037 0.081 0.000 0.726 413 A CB 1.267 20.303 19.000 0.060 0.000 1.229 413 A HN 0.922 nan 8.150 nan 0.000 0.431 414 K N 0.461 120.884 120.400 0.038 0.000 2.117 414 K HA 0.443 4.760 4.320 -0.004 0.000 0.240 414 K C -0.291 176.344 176.600 0.059 0.000 1.031 414 K CA -0.602 55.703 56.287 0.030 0.000 0.909 414 K CB 0.992 33.498 32.500 0.011 0.000 1.097 414 K HN 0.356 nan 8.250 nan 0.000 0.492 415 V N 2.161 122.130 119.914 0.092 0.000 2.149 415 V HA 0.017 4.134 4.120 -0.004 0.000 0.245 415 V C -0.569 175.611 176.094 0.142 0.000 1.349 415 V CA 0.249 62.646 62.300 0.163 0.000 1.289 415 V CB -1.153 30.871 31.823 0.335 0.000 1.401 415 V HN 0.701 nan 8.190 nan 0.000 0.501 416 D N 1.462 121.907 120.400 0.075 0.000 2.736 416 D HA 0.257 4.894 4.640 -0.004 0.000 0.243 416 D C 1.038 177.347 176.300 0.014 0.000 1.304 416 D CA -0.496 53.535 54.000 0.051 0.000 0.934 416 D CB 1.474 42.298 40.800 0.040 0.000 1.382 416 D HN 0.109 nan 8.370 nan 0.000 0.571 417 E N 2.277 122.484 120.200 0.012 0.000 2.082 417 E HA -0.315 4.033 4.350 -0.004 0.000 0.215 417 E C 1.267 177.843 176.600 -0.040 0.000 1.048 417 E CA 1.489 57.885 56.400 -0.007 0.000 0.869 417 E CB 0.034 29.741 29.700 0.012 0.000 0.773 417 E HN 0.799 nan 8.360 nan 0.000 0.466 418 E N 0.394 120.579 120.200 -0.025 0.000 2.049 418 E HA -0.247 4.101 4.350 -0.004 0.000 0.198 418 E C 2.162 178.727 176.600 -0.058 0.000 1.007 418 E CA 1.650 58.028 56.400 -0.037 0.000 0.809 418 E CB -0.114 29.575 29.700 -0.019 0.000 0.749 418 E HN 0.292 nan 8.360 nan 0.000 0.450 419 E N 0.209 120.384 120.200 -0.042 0.000 2.051 419 E HA -0.203 4.144 4.350 -0.004 0.000 0.192 419 E C 2.369 178.918 176.600 -0.085 0.000 0.991 419 E CA 0.987 57.361 56.400 -0.044 0.000 0.799 419 E CB -0.091 29.603 29.700 -0.010 0.000 0.748 419 E HN 0.313 nan 8.360 nan 0.000 0.449 420 L N 0.721 121.886 121.223 -0.097 0.000 1.994 420 L HA -0.201 4.136 4.340 -0.004 0.000 0.208 420 L C 2.770 179.467 176.870 -0.288 0.000 1.071 420 L CA 1.743 56.487 54.840 -0.160 0.000 0.745 420 L CB -0.426 41.554 42.059 -0.132 0.000 0.892 420 L HN 0.291 nan 8.230 nan 0.000 0.431 421 E N -0.133 119.876 120.200 -0.318 0.000 2.118 421 E HA -0.303 4.044 4.350 -0.004 0.000 0.195 421 E C 2.275 178.702 176.600 -0.288 0.000 0.992 421 E CA 1.458 57.605 56.400 -0.421 0.000 0.804 421 E CB -0.036 29.485 29.700 -0.298 0.000 0.741 421 E HN 0.348 nan 8.360 nan 0.000 0.458 422 M N 0.285 119.764 119.600 -0.201 0.000 2.086 422 M HA -0.182 4.296 4.480 -0.004 0.000 0.261 422 M C 1.965 178.139 176.300 -0.211 0.000 1.067 422 M CA 1.731 56.933 55.300 -0.164 0.000 1.116 422 M CB 0.119 32.652 32.600 -0.113 0.000 1.348 422 M HN -0.098 nan 8.290 nan 0.000 0.407 423 K N -0.092 120.164 120.400 -0.239 0.000 2.155 423 K HA -0.008 4.309 4.320 -0.004 0.000 0.203 423 K C 1.763 178.134 176.600 -0.381 0.000 1.052 423 K CA 1.155 57.257 56.287 -0.309 0.000 0.948 423 K CB -0.143 32.208 32.500 -0.248 0.000 0.728 423 K HN 0.379 nan 8.250 nan 0.000 0.448 424 I N 1.699 121.987 120.570 -0.471 0.000 2.226 424 I HA -0.304 3.863 4.170 -0.004 0.000 0.245 424 I C 1.782 177.582 176.117 -0.528 0.000 1.100 424 I CA 1.023 61.858 61.300 -0.775 0.000 1.374 424 I CB -0.269 37.211 38.000 -0.866 0.000 1.057 424 I HN 0.222 nan 8.210 nan 0.000 0.413 425 N N 0.760 119.255 118.700 -0.343 0.000 2.223 425 N HA -0.115 4.622 4.740 -0.004 0.000 0.185 425 N C 1.954 177.342 175.510 -0.204 0.000 1.016 425 N CA 1.206 54.122 53.050 -0.223 0.000 0.863 425 N CB -0.222 38.169 38.487 -0.161 0.000 0.983 425 N HN 0.352 nan 8.380 nan 0.000 0.429 426 L N 0.604 121.707 121.223 -0.201 0.000 2.056 426 L HA -0.058 4.280 4.340 -0.004 0.000 0.207 426 L C 2.199 179.013 176.870 -0.094 0.000 1.078 426 L CA 0.681 55.446 54.840 -0.124 0.000 0.749 426 L CB -0.305 41.677 42.059 -0.128 0.000 0.901 426 L HN 0.102 nan 8.230 nan 0.000 0.433 427 L N -0.566 120.576 121.223 -0.136 0.000 2.141 427 L HA -0.185 4.153 4.340 -0.004 0.000 0.209 427 L C 2.553 179.442 176.870 0.032 0.000 1.094 427 L CA 1.144 55.976 54.840 -0.014 0.000 0.763 427 L CB -0.413 41.690 42.059 0.075 0.000 0.908 427 L HN 0.201 nan 8.230 nan 0.000 0.437 428 K N 0.197 120.584 120.400 -0.022 0.000 2.148 428 K HA -0.211 4.106 4.320 -0.004 0.000 0.204 428 K C 2.142 178.683 176.600 -0.098 0.000 1.050 428 K CA 1.196 57.490 56.287 0.012 0.000 0.942 428 K CB -0.011 32.483 32.500 -0.010 0.000 0.724 428 K HN 0.193 nan 8.250 nan 0.000 0.446 429 K N -0.089 120.168 120.400 -0.238 0.000 2.076 429 K HA -0.088 4.230 4.320 -0.004 0.000 0.204 429 K C 1.170 177.479 176.600 -0.486 0.000 1.051 429 K CA 1.112 57.135 56.287 -0.440 0.000 0.949 429 K CB 0.170 32.230 32.500 -0.732 0.000 0.726 429 K HN 0.065 nan 8.250 nan 0.000 0.443 430 Y N -0.225 120.047 120.300 -0.046 0.000 2.449 430 Y HA 0.326 4.873 4.550 -0.004 0.000 0.254 430 Y C 0.707 176.564 175.900 -0.071 0.000 1.140 430 Y CA 0.170 58.235 58.100 -0.058 0.000 1.272 430 Y CB 0.993 39.407 38.460 -0.077 0.000 1.114 430 Y HN 0.249 nan 8.280 nan 0.000 0.525 431 G N -0.486 108.340 108.800 0.044 0.000 2.699 431 G HA2 0.413 4.371 3.960 -0.004 0.000 0.686 431 G HA3 0.413 4.371 3.960 -0.004 0.000 0.686 431 G C -0.194 174.721 174.900 0.025 0.000 1.301 431 G CA -0.347 44.757 45.100 0.005 0.000 0.816 431 G HN 1.030 nan 8.290 nan 0.000 0.595 432 G N -1.418 107.376 108.800 -0.011 0.000 2.357 432 G HA2 0.630 4.587 3.960 -0.004 0.000 0.643 432 G HA3 0.630 4.587 3.960 -0.004 0.000 0.643 432 G C -0.165 174.725 174.900 -0.016 0.000 1.358 432 G CA 0.542 45.628 45.100 -0.022 0.000 0.986 432 G HN 2.825 nan 8.290 nan 0.000 0.620 433 T N -2.197 112.330 114.554 -0.045 0.000 2.942 433 T HA 0.823 5.171 4.350 -0.004 0.000 0.289 433 T C -0.683 174.099 174.700 0.137 0.000 1.044 433 T CA -0.753 61.326 62.100 -0.035 0.000 1.023 433 T CB 2.207 70.930 68.868 -0.241 0.000 1.123 433 T HN 1.758 nan 8.240 nan 0.000 0.512 434 L N 0.825 122.167 121.223 0.197 0.000 2.386 434 L HA 0.671 5.009 4.340 -0.004 0.000 0.271 434 L C -1.236 175.677 176.870 0.072 0.000 0.993 434 L CA -1.095 53.864 54.840 0.199 0.000 0.819 434 L CB 1.566 43.790 42.059 0.277 0.000 1.294 434 L HN 0.782 nan 8.230 nan 0.000 0.414 435 I N 5.232 125.828 120.570 0.043 0.000 2.325 435 I HA 0.324 4.492 4.170 -0.004 0.000 0.291 435 I C -0.634 175.467 176.117 -0.027 0.000 1.019 435 I CA -0.671 60.609 61.300 -0.033 0.000 1.302 435 I CB 1.466 39.445 38.000 -0.034 0.000 1.401 435 I HN 0.269 nan 8.210 nan 0.000 0.485 436 V N 7.599 127.454 119.914 -0.099 0.000 2.347 436 V HA 0.233 4.350 4.120 -0.004 0.000 0.280 436 V C -0.107 176.047 176.094 0.100 0.000 1.021 436 V CA -0.649 61.640 62.300 -0.019 0.000 0.847 436 V CB 1.577 33.338 31.823 -0.105 0.000 0.990 436 V HN 0.400 nan 8.190 nan 0.000 0.444 437 L N 6.627 127.898 121.223 0.080 0.000 2.290 437 L HA 0.421 4.758 4.340 -0.004 0.000 0.284 437 L C 0.241 177.147 176.870 0.061 0.000 1.078 437 L CA 0.184 55.064 54.840 0.067 0.000 0.815 437 L CB 0.888 42.955 42.059 0.013 0.000 1.162 437 L HN 0.554 nan 8.230 nan 0.000 0.435 438 L N 7.649 128.913 121.223 0.068 0.000 2.416 438 L HA 0.190 4.527 4.340 -0.004 0.000 0.243 438 L C 0.094 176.750 176.870 -0.357 0.000 1.373 438 L CA 0.146 54.984 54.840 -0.002 0.000 1.227 438 L CB -1.076 41.042 42.059 0.099 0.000 1.428 438 L HN 0.769 nan 8.230 nan 0.000 0.425 439 M N -1.712 117.599 119.600 -0.481 0.000 2.682 439 M HA 0.835 5.312 4.480 -0.004 0.000 0.272 439 M C -0.298 175.724 176.300 -0.463 0.000 1.232 439 M CA -0.625 54.216 55.300 -0.766 0.000 0.849 439 M CB 2.135 34.525 32.600 -0.351 0.000 1.695 439 M HN 0.028 nan 8.290 nan 0.000 0.481 440 G N 0.568 109.196 108.800 -0.286 0.000 3.450 440 G HA2 0.196 4.153 3.960 -0.004 0.000 0.147 440 G HA3 0.196 4.153 3.960 -0.004 0.000 0.147 440 G C -1.264 173.687 174.900 0.085 0.000 1.269 440 G CA -0.590 44.546 45.100 0.060 0.000 1.388 440 G HN 0.754 nan 8.290 nan 0.000 0.731 441 K N 1.855 122.368 120.400 0.188 0.000 2.110 441 K HA 0.405 4.722 4.320 -0.004 0.000 0.260 441 K C -0.455 176.217 176.600 0.120 0.000 1.126 441 K CA 0.668 57.028 56.287 0.122 0.000 1.005 441 K CB -0.499 32.069 32.500 0.113 0.000 1.336 441 K HN 0.489 nan 8.250 nan 0.000 0.369 442 D N 0.462 120.893 120.400 0.052 0.000 10.696 442 D HA -0.214 4.423 4.640 -0.004 0.000 0.353 442 D C -1.301 174.987 176.300 -0.019 0.000 3.125 442 D CA 0.377 54.392 54.000 0.025 0.000 2.612 442 D CB 0.135 40.963 40.800 0.047 0.000 1.223 442 D HN 0.108 nan 8.370 nan 0.000 0.947 443 V N 2.385 122.280 119.914 -0.031 0.000 2.465 443 V HA 0.522 4.640 4.120 -0.004 0.000 0.279 443 V C -1.601 174.475 176.094 -0.031 0.000 1.045 443 V CA -1.011 61.246 62.300 -0.071 0.000 0.938 443 V CB 1.186 32.978 31.823 -0.052 0.000 0.986 443 V HN 0.506 nan 8.190 nan 0.000 0.467 444 P HA 0.168 nan 4.420 nan 0.000 0.269 444 P C -0.089 177.230 177.300 0.031 0.000 1.209 444 P CA -0.194 62.932 63.100 0.043 0.000 0.776 444 P CB 0.269 31.997 31.700 0.046 0.000 0.876 445 K N -0.085 120.343 120.400 0.047 0.000 2.792 445 K HA 0.450 4.768 4.320 -0.004 0.000 0.207 445 K C -0.523 176.104 176.600 0.045 0.000 1.103 445 K CA -0.489 55.818 56.287 0.035 0.000 1.048 445 K CB 0.208 32.724 32.500 0.025 0.000 0.777 445 K HN 0.417 nan 8.250 nan 0.000 0.468 446 S N -1.022 114.715 115.700 0.061 0.000 2.611 446 S HA 0.191 4.658 4.470 -0.004 0.000 0.270 446 S C -0.018 174.651 174.600 0.114 0.000 1.131 446 S CA -0.957 57.291 58.200 0.080 0.000 0.826 446 S CB 0.287 63.517 63.200 0.049 0.000 1.095 446 S HN 0.088 nan 8.310 nan 0.000 0.461 447 F N 2.030 121.967 119.950 -0.022 0.000 2.134 447 F HA 0.058 4.583 4.527 -0.003 0.000 0.299 447 F C 2.233 177.984 175.800 -0.083 0.000 1.097 447 F CA 2.445 60.414 58.000 -0.052 0.000 1.264 447 F CB -0.563 38.396 39.000 -0.068 0.000 1.001 447 F HN 0.904 nan 8.300 nan 0.000 0.479 448 E N 0.791 120.792 120.200 -0.331 0.000 2.085 448 E HA -0.239 4.109 4.350 -0.004 0.000 0.194 448 E C 2.008 178.435 176.600 -0.288 0.000 0.994 448 E CA 2.197 58.333 56.400 -0.440 0.000 0.801 448 E CB -0.494 29.077 29.700 -0.216 0.000 0.743 448 E HN 0.653 nan 8.360 nan 0.000 0.453 449 E N -0.268 119.864 120.200 -0.115 0.000 2.106 449 E HA -0.122 4.226 4.350 -0.004 0.000 0.192 449 E C 2.357 179.021 176.600 0.107 0.000 0.984 449 E CA 0.849 57.248 56.400 -0.002 0.000 0.806 449 E CB -0.125 29.626 29.700 0.085 0.000 0.750 449 E HN 0.201 nan 8.360 nan 0.000 0.458 450 R N 0.973 121.512 120.500 0.065 0.000 2.092 450 R HA -0.099 4.238 4.340 -0.004 0.000 0.231 450 R C 2.374 178.707 176.300 0.056 0.000 1.119 450 R CA 1.063 57.238 56.100 0.124 0.000 0.970 450 R CB -0.151 30.210 30.300 0.102 0.000 0.864 450 R HN 0.027 nan 8.270 nan 0.000 0.440 451 K N 1.500 121.779 120.400 -0.202 0.000 2.057 451 K HA -0.190 4.127 4.320 -0.004 0.000 0.207 451 K C 1.622 178.191 176.600 -0.051 0.000 1.049 451 K CA 1.637 57.763 56.287 -0.270 0.000 0.931 451 K CB 0.096 32.123 32.500 -0.788 0.000 0.714 451 K HN 0.196 nan 8.250 nan 0.000 0.440 452 E N -0.554 119.578 120.200 -0.114 0.000 2.077 452 E HA -0.211 4.137 4.350 -0.004 0.000 0.193 452 E C 1.963 178.501 176.600 -0.104 0.000 0.989 452 E CA 1.501 57.822 56.400 -0.131 0.000 0.800 452 E CB -0.192 29.379 29.700 -0.215 0.000 0.746 452 E HN 0.413 nan 8.360 nan 0.000 0.452 453 Y N -0.344 119.953 120.300 -0.006 0.000 2.224 453 Y HA -0.224 4.323 4.550 -0.004 0.000 0.289 453 Y C 2.128 178.056 175.900 0.047 0.000 1.146 453 Y CA 1.208 59.323 58.100 0.025 0.000 1.182 453 Y CB -0.186 38.300 38.460 0.043 0.000 0.983 453 Y HN 0.092 nan 8.280 nan 0.000 0.524 454 F N 1.246 121.212 119.950 0.025 0.000 2.102 454 F HA -0.207 4.318 4.527 -0.004 0.000 0.298 454 F C 2.020 177.739 175.800 -0.135 0.000 1.105 454 F CA 1.902 59.801 58.000 -0.167 0.000 1.239 454 F CB -0.482 38.379 39.000 -0.231 0.000 0.991 454 F HN 0.024 nan 8.300 nan 0.000 0.474 455 E N 0.087 120.198 120.200 -0.148 0.000 2.150 455 E HA -0.234 4.113 4.350 -0.004 0.000 0.193 455 E C 2.167 178.659 176.600 -0.181 0.000 0.985 455 E CA 1.168 57.425 56.400 -0.237 0.000 0.814 455 E CB -0.232 29.434 29.700 -0.057 0.000 0.752 455 E HN 0.423 nan 8.360 nan 0.000 0.466 456 K N 0.839 121.174 120.400 -0.108 0.000 2.097 456 K HA -0.096 4.222 4.320 -0.004 0.000 0.205 456 K C 2.137 178.715 176.600 -0.036 0.000 1.050 456 K CA 1.018 57.264 56.287 -0.069 0.000 0.938 456 K CB -0.047 32.410 32.500 -0.072 0.000 0.718 456 K HN 0.068 nan 8.250 nan 0.000 0.442 457 A N 1.557 124.367 122.820 -0.016 0.000 1.877 457 A HA -0.124 4.193 4.320 -0.004 0.000 0.216 457 A C 2.114 179.694 177.584 -0.007 0.000 1.186 457 A CA 1.219 53.287 52.037 0.053 0.000 0.620 457 A CB -0.642 18.487 19.000 0.215 0.000 0.822 457 A HN 0.314 nan 8.150 nan 0.000 0.443 458 L N -0.625 120.484 121.223 -0.190 0.000 2.079 458 L HA -0.230 4.108 4.340 -0.004 0.000 0.210 458 L C 2.668 179.505 176.870 -0.054 0.000 1.081 458 L CA 2.016 56.745 54.840 -0.185 0.000 0.752 458 L CB -0.484 41.322 42.059 -0.422 0.000 0.896 458 L HN 0.519 nan 8.230 nan 0.000 0.433 459 K N 0.939 121.304 120.400 -0.058 0.000 2.026 459 K HA -0.193 4.124 4.320 -0.004 0.000 0.208 459 K C 2.073 178.696 176.600 0.038 0.000 1.048 459 K CA 1.507 57.787 56.287 -0.012 0.000 0.929 459 K CB -0.093 32.394 32.500 -0.023 0.000 0.713 459 K HN 0.212 nan 8.250 nan 0.000 0.439 460 I N 1.146 121.751 120.570 0.058 0.000 2.252 460 I HA -0.283 3.884 4.170 -0.004 0.000 0.245 460 I C 2.201 178.443 176.117 0.209 0.000 1.102 460 I CA 1.002 62.380 61.300 0.131 0.000 1.385 460 I CB -0.189 37.862 38.000 0.084 0.000 1.064 460 I HN 0.181 nan 8.210 nan 0.000 0.414 461 L N 0.192 121.504 121.223 0.147 0.000 2.083 461 L HA -0.193 4.144 4.340 -0.004 0.000 0.209 461 L C 2.720 179.713 176.870 0.205 0.000 1.083 461 L CA 1.115 56.074 54.840 0.198 0.000 0.752 461 L CB -0.642 41.527 42.059 0.184 0.000 0.899 461 L HN 0.293 nan 8.230 nan 0.000 0.433 462 E N 1.535 121.815 120.200 0.134 0.000 2.051 462 E HA -0.242 4.105 4.350 -0.004 0.000 0.192 462 E C 2.208 178.848 176.600 0.067 0.000 0.991 462 E CA 1.631 58.090 56.400 0.098 0.000 0.799 462 E CB 0.011 29.746 29.700 0.059 0.000 0.748 462 E HN 0.562 nan 8.360 nan 0.000 0.449 463 R N -0.879 119.645 120.500 0.040 0.000 2.193 463 R HA -0.091 4.247 4.340 -0.004 0.000 0.229 463 R C 1.037 177.204 176.300 -0.223 0.000 1.110 463 R CA 1.634 57.681 56.100 -0.088 0.000 0.988 463 R CB -0.587 29.635 30.300 -0.130 0.000 0.871 463 R HN 0.184 nan 8.270 nan 0.000 0.458 464 H N 0.313 119.408 119.070 0.042 0.000 2.505 464 H HA 0.129 4.682 4.556 -0.004 0.000 0.286 464 H C -0.658 174.737 175.328 0.112 0.000 1.072 464 H CA -0.041 56.033 56.048 0.044 0.000 1.141 464 H CB 0.355 30.114 29.762 -0.005 0.000 1.550 464 H HN 0.222 nan 8.280 nan 0.000 0.547 465 D N 0.029 120.531 120.400 0.170 0.000 2.740 465 D HA -0.284 4.353 4.640 -0.004 0.000 0.231 465 D C -0.318 176.137 176.300 0.258 0.000 1.194 465 D CA 0.546 54.641 54.000 0.158 0.000 0.673 465 D CB -1.460 39.399 40.800 0.099 0.000 0.995 465 D HN 0.538 nan 8.370 nan 0.000 0.411 466 F N -0.552 119.443 119.950 0.076 0.000 2.899 466 F HA 0.211 4.735 4.527 -0.004 0.000 0.337 466 F C 1.803 177.653 175.800 0.084 0.000 1.129 466 F CA 0.101 58.138 58.000 0.062 0.000 1.128 466 F CB 0.381 39.410 39.000 0.047 0.000 1.154 466 F HN 0.035 nan 8.300 nan 0.000 0.531 467 S N 0.391 116.196 115.700 0.174 0.000 2.419 467 S HA -0.198 4.270 4.470 -0.004 0.000 0.235 467 S C 1.390 176.111 174.600 0.201 0.000 1.019 467 S CA 1.723 60.054 58.200 0.218 0.000 0.982 467 S CB -0.319 63.027 63.200 0.244 0.000 0.789 467 S HN 0.615 nan 8.310 nan 0.000 0.490 468 D N 0.265 120.685 120.400 0.033 0.000 2.328 468 D HA 0.015 4.653 4.640 -0.004 0.000 0.221 468 D C 0.767 177.056 176.300 -0.018 0.000 1.072 468 D CA 0.023 54.035 54.000 0.019 0.000 0.850 468 D CB -0.168 40.616 40.800 -0.026 0.000 0.922 468 D HN 0.248 nan 8.370 nan 0.000 0.516 469 R N 0.395 120.772 120.500 -0.206 0.000 2.700 469 R HA 0.293 4.631 4.340 -0.004 0.000 0.399 469 R C -0.391 175.908 176.300 -0.002 0.000 1.115 469 R CA -0.299 55.619 56.100 -0.303 0.000 1.058 469 R CB 1.464 31.139 30.300 -1.042 0.000 1.389 469 R HN 0.134 nan 8.270 nan 0.000 0.582 470 V N -2.605 117.398 119.914 0.149 0.000 2.962 470 V HA 0.689 4.806 4.120 -0.004 0.000 0.313 470 V C -0.405 175.530 176.094 -0.264 0.000 1.099 470 V CA -1.069 61.212 62.300 -0.033 0.000 0.971 470 V CB 2.546 34.218 31.823 -0.251 0.000 1.028 470 V HN 0.032 nan 8.190 nan 0.000 0.430 471 I N 2.604 122.961 120.570 -0.356 0.000 2.498 471 I HA 0.524 4.692 4.170 -0.004 0.000 0.290 471 I C -1.196 174.719 176.117 -0.336 0.000 1.032 471 I CA -0.304 60.764 61.300 -0.387 0.000 1.073 471 I CB 2.153 39.944 38.000 -0.348 0.000 1.251 471 I HN 0.547 nan 8.210 nan 0.000 0.426 472 F N 3.599 123.545 119.950 -0.007 0.000 2.408 472 F HA 0.288 4.812 4.527 -0.005 0.000 0.344 472 F C 0.374 176.193 175.800 0.032 0.000 1.112 472 F CA -0.406 57.617 58.000 0.038 0.000 1.096 472 F CB 0.894 39.941 39.000 0.077 0.000 1.129 472 F HN 0.325 nan 8.300 nan 0.000 0.486 473 D N 5.658 126.196 120.400 0.231 0.000 2.441 473 D HA 0.245 4.883 4.640 -0.004 0.000 0.231 473 D C -1.806 174.584 176.300 0.149 0.000 1.073 473 D CA -2.548 51.538 54.000 0.144 0.000 0.850 473 D CB 1.815 42.660 40.800 0.076 0.000 1.062 473 D HN 0.151 nan 8.370 nan 0.000 0.524 474 P HA 0.047 nan 4.420 nan 0.000 0.225 474 P C 0.470 177.810 177.300 0.066 0.000 1.148 474 P CA 0.586 63.753 63.100 0.111 0.000 0.779 474 P CB 0.158 31.932 31.700 0.123 0.000 0.780 475 G N -0.191 108.637 108.800 0.046 0.000 2.858 475 G HA2 -0.124 3.833 3.960 -0.004 0.000 0.266 475 G HA3 -0.124 3.833 3.960 -0.004 0.000 0.266 475 G C -0.411 174.475 174.900 -0.023 0.000 1.023 475 G CA -0.607 44.492 45.100 -0.001 0.000 1.172 475 G HN 0.191 nan 8.290 nan 0.000 0.523 476 V N 3.383 123.259 119.914 -0.063 0.000 2.555 476 V HA 0.535 4.653 4.120 -0.004 0.000 0.286 476 V C 1.173 177.184 176.094 -0.138 0.000 1.044 476 V CA -0.069 62.135 62.300 -0.160 0.000 1.026 476 V CB 1.269 32.912 31.823 -0.301 0.000 0.981 476 V HN 0.593 nan 8.190 nan 0.000 0.480 477 L N 6.159 127.301 121.223 -0.136 0.000 2.322 477 L HA 0.538 4.875 4.340 -0.004 0.000 0.269 477 L C -2.457 174.341 176.870 -0.119 0.000 1.012 477 L CA -2.215 52.568 54.840 -0.096 0.000 0.815 477 L CB 1.956 43.978 42.059 -0.061 0.000 1.295 477 L HN 0.388 nan 8.230 nan 0.000 0.438 478 P HA 0.066 nan 4.420 nan 0.000 0.267 478 P C 0.674 177.912 177.300 -0.104 0.000 1.205 478 P CA 0.041 63.090 63.100 -0.085 0.000 0.765 478 P CB 0.639 32.321 31.700 -0.029 0.000 0.828 479 L N 2.716 123.850 121.223 -0.149 0.000 2.042 479 L HA -0.173 4.164 4.340 -0.004 0.000 0.210 479 L C 2.541 179.341 176.870 -0.115 0.000 1.076 479 L CA 2.129 56.877 54.840 -0.153 0.000 0.749 479 L CB -1.068 40.837 42.059 -0.258 0.000 0.893 479 L HN 0.589 nan 8.230 nan 0.000 0.432 480 G N -0.569 108.163 108.800 -0.113 0.000 2.442 480 G HA2 -0.239 3.718 3.960 -0.004 0.000 0.219 480 G HA3 -0.239 3.718 3.960 -0.004 0.000 0.219 480 G C 1.251 176.121 174.900 -0.049 0.000 1.141 480 G CA 0.640 45.695 45.100 -0.075 0.000 0.763 480 G HN 0.472 nan 8.290 nan 0.000 0.554 481 A N 0.423 123.216 122.820 -0.044 0.000 2.503 481 A HA 0.445 4.762 4.320 -0.004 0.000 0.263 481 A C 0.475 178.041 177.584 -0.030 0.000 1.360 481 A CA 0.175 52.194 52.037 -0.031 0.000 0.969 481 A CB -0.254 18.730 19.000 -0.026 0.000 1.000 481 A HN 0.240 nan 8.150 nan 0.000 0.530 482 E N -1.492 118.687 120.200 -0.034 0.000 2.240 482 E HA -0.209 4.139 4.350 -0.004 0.000 0.194 482 E C 0.956 177.540 176.600 -0.025 0.000 1.385 482 E CA 0.885 57.269 56.400 -0.026 0.000 0.686 482 E CB -2.053 27.638 29.700 -0.014 0.000 1.125 482 E HN 0.659 nan 8.360 nan 0.000 0.359 483 G N 0.730 109.505 108.800 -0.041 0.000 2.534 483 G HA2 -0.174 3.783 3.960 -0.004 0.000 0.217 483 G HA3 -0.174 3.783 3.960 -0.004 0.000 0.217 483 G C 0.464 175.351 174.900 -0.021 0.000 1.128 483 G CA 0.320 45.394 45.100 -0.044 0.000 0.784 483 G HN 0.385 nan 8.290 nan 0.000 0.542 484 K N -0.219 120.177 120.400 -0.006 0.000 3.689 484 K HA -0.159 4.158 4.320 -0.004 0.000 0.276 484 K C -1.547 175.078 176.600 0.043 0.000 0.932 484 K CA 0.416 56.715 56.287 0.020 0.000 0.758 484 K CB -0.764 31.751 32.500 0.026 0.000 1.500 484 K HN 0.361 nan 8.250 nan 0.000 0.448 485 P HA -0.189 nan 4.420 nan 0.000 0.218 485 P C 1.279 178.702 177.300 0.205 0.000 1.146 485 P CA 0.929 64.115 63.100 0.143 0.000 0.813 485 P CB 0.167 31.973 31.700 0.177 0.000 0.778 486 V N 1.092 121.075 119.914 0.115 0.000 2.407 486 V HA -0.190 3.927 4.120 -0.004 0.000 0.248 486 V C 2.643 178.758 176.094 0.034 0.000 1.055 486 V CA 1.832 64.169 62.300 0.061 0.000 1.049 486 V CB -1.046 30.794 31.823 0.028 0.000 0.662 486 V HN 0.106 nan 8.190 nan 0.000 0.455 487 E N -0.065 120.171 120.200 0.060 0.000 2.153 487 E HA -0.132 4.215 4.350 -0.004 0.000 0.194 487 E C 2.239 178.897 176.600 0.098 0.000 0.988 487 E CA 1.050 57.497 56.400 0.079 0.000 0.811 487 E CB -0.341 29.425 29.700 0.110 0.000 0.746 487 E HN 0.517 nan 8.360 nan 0.000 0.466 488 V N 1.257 121.248 119.914 0.128 0.000 2.407 488 V HA -0.173 3.945 4.120 -0.004 0.000 0.245 488 V C 2.474 178.650 176.094 0.137 0.000 1.041 488 V CA 0.999 63.402 62.300 0.172 0.000 1.040 488 V CB -0.475 31.498 31.823 0.250 0.000 0.671 488 V HN 0.173 nan 8.190 nan 0.000 0.455 489 L N -0.307 120.970 121.223 0.091 0.000 2.083 489 L HA -0.197 4.141 4.340 -0.004 0.000 0.209 489 L C 2.577 179.381 176.870 -0.111 0.000 1.083 489 L CA 1.698 56.510 54.840 -0.047 0.000 0.752 489 L CB -0.628 41.368 42.059 -0.105 0.000 0.899 489 L HN 0.294 nan 8.230 nan 0.000 0.433 490 K N -0.578 119.704 120.400 -0.196 0.000 2.057 490 K HA -0.118 4.199 4.320 -0.004 0.000 0.207 490 K C 2.072 178.416 176.600 -0.428 0.000 1.049 490 K CA 1.768 57.767 56.287 -0.480 0.000 0.931 490 K CB -0.314 31.657 32.500 -0.883 0.000 0.714 490 K HN 0.265 nan 8.250 nan 0.000 0.440 491 T N 1.711 116.208 114.554 -0.095 0.000 2.821 491 T HA -0.066 4.281 4.350 -0.004 0.000 0.267 491 T C 1.904 176.666 174.700 0.104 0.000 1.046 491 T CA 0.989 63.213 62.100 0.207 0.000 1.139 491 T CB -0.157 68.854 68.868 0.239 0.000 0.871 491 T HN 0.130 nan 8.240 nan 0.000 0.454 492 I N 0.959 121.555 120.570 0.044 0.000 2.226 492 I HA -0.168 4.000 4.170 -0.004 0.000 0.245 492 I C 2.763 178.882 176.117 0.002 0.000 1.100 492 I CA 1.401 62.717 61.300 0.028 0.000 1.374 492 I CB -0.341 37.672 38.000 0.022 0.000 1.057 492 I HN 0.341 nan 8.210 nan 0.000 0.413 493 E N 0.962 121.148 120.200 -0.023 0.000 2.077 493 E HA -0.279 4.068 4.350 -0.004 0.000 0.193 493 E C 2.212 178.824 176.600 0.019 0.000 0.989 493 E CA 1.361 57.745 56.400 -0.026 0.000 0.800 493 E CB -0.146 29.514 29.700 -0.067 0.000 0.746 493 E HN 0.395 nan 8.360 nan 0.000 0.452 494 F N 1.184 121.081 119.950 -0.089 0.000 2.102 494 F HA -0.117 4.408 4.527 -0.005 0.000 0.298 494 F C 1.936 177.654 175.800 -0.137 0.000 1.105 494 F CA 1.493 59.470 58.000 -0.039 0.000 1.239 494 F CB -0.135 38.946 39.000 0.136 0.000 0.991 494 F HN 0.013 nan 8.300 nan 0.000 0.474 495 I N -0.750 119.678 120.570 -0.237 0.000 2.315 495 I HA -0.279 3.889 4.170 -0.004 0.000 0.248 495 I C 2.386 178.430 176.117 -0.121 0.000 1.117 495 I CA 1.277 62.322 61.300 -0.424 0.000 1.404 495 I CB -0.670 37.098 38.000 -0.386 0.000 1.071 495 I HN 0.053 nan 8.210 nan 0.000 0.419 496 S N 0.636 116.299 115.700 -0.061 0.000 2.368 496 S HA -0.173 4.294 4.470 -0.004 0.000 0.225 496 S C 2.149 176.723 174.600 -0.044 0.000 1.030 496 S CA 1.695 59.888 58.200 -0.012 0.000 0.999 496 S CB -0.372 62.825 63.200 -0.005 0.000 0.844 496 S HN 0.626 nan 8.310 nan 0.000 0.459 497 S N 1.162 116.804 115.700 -0.096 0.000 2.474 497 S HA 0.027 4.494 4.470 -0.004 0.000 0.235 497 S C 1.400 175.931 174.600 -0.115 0.000 0.997 497 S CA 0.660 58.799 58.200 -0.102 0.000 0.949 497 S CB -0.175 62.958 63.200 -0.112 0.000 0.766 497 S HN 0.203 nan 8.310 nan 0.000 0.517 498 K N 0.753 121.080 120.400 -0.121 0.000 2.404 498 K HA 0.287 4.604 4.320 -0.004 0.000 0.194 498 K C 1.389 177.982 176.600 -0.011 0.000 1.023 498 K CA 0.601 56.882 56.287 -0.010 0.000 1.094 498 K CB -0.261 32.315 32.500 0.126 0.000 0.841 498 K HN 0.598 nan 8.250 nan 0.000 0.523 499 G N 1.186 109.951 108.800 -0.057 0.000 2.141 499 G HA2 -0.241 3.716 3.960 -0.004 0.000 0.231 499 G HA3 -0.241 3.716 3.960 -0.004 0.000 0.231 499 G C -0.181 174.546 174.900 -0.289 0.000 0.984 499 G CA -0.365 44.623 45.100 -0.186 0.000 0.660 499 G HN 0.194 nan 8.290 nan 0.000 0.525 500 F N 0.853 120.829 119.950 0.043 0.000 2.425 500 F HA 0.554 5.079 4.527 -0.005 0.000 0.331 500 F C 0.842 176.642 175.800 -0.001 0.000 1.085 500 F CA -0.981 57.066 58.000 0.078 0.000 1.028 500 F CB 1.083 40.294 39.000 0.350 0.000 1.177 500 F HN 0.008 nan 8.300 nan 0.000 0.487 501 N N 0.002 118.721 118.700 0.031 0.000 2.444 501 N HA 0.458 5.195 4.740 -0.004 0.000 0.255 501 N C -0.611 174.914 175.510 0.024 0.000 1.255 501 N CA -0.000 52.991 53.050 -0.098 0.000 0.933 501 N CB 0.797 38.995 38.487 -0.482 0.000 1.143 501 N HN 0.677 nan 8.380 nan 0.000 0.453 502 T N -2.711 111.867 114.554 0.040 0.000 2.883 502 T HA 0.707 5.055 4.350 -0.004 0.000 0.296 502 T C -0.441 174.305 174.700 0.077 0.000 1.117 502 T CA -0.846 61.311 62.100 0.096 0.000 1.006 502 T CB 2.016 70.957 68.868 0.121 0.000 1.191 502 T HN 0.371 nan 8.240 nan 0.000 0.508 503 T N -0.175 114.435 114.554 0.094 0.000 2.792 503 T HA 0.730 5.077 4.350 -0.004 0.000 0.303 503 T C -1.734 173.033 174.700 0.111 0.000 1.310 503 T CA -0.169 61.985 62.100 0.090 0.000 1.007 503 T CB 1.478 70.377 68.868 0.052 0.000 1.335 503 T HN 1.658 nan 8.240 nan 0.000 0.504 504 V N -0.813 119.168 119.914 0.111 0.000 3.120 504 V HA 0.925 5.043 4.120 -0.004 0.000 0.303 504 V C 0.073 176.196 176.094 0.049 0.000 1.238 504 V CA -0.602 61.756 62.300 0.097 0.000 1.008 504 V CB 1.653 33.579 31.823 0.172 0.000 1.064 504 V HN 1.183 nan 8.190 nan 0.000 0.434 505 G N 1.433 110.233 108.800 -0.000 0.000 2.977 505 G HA2 0.426 4.383 3.960 -0.004 0.000 0.306 505 G HA3 0.426 4.383 3.960 -0.004 0.000 0.306 505 G C 0.422 175.266 174.900 -0.093 0.000 0.885 505 G CA -0.070 45.010 45.100 -0.033 0.000 1.649 505 G HN 1.069 nan 8.290 nan 0.000 0.514 506 L N 2.559 123.748 121.223 -0.057 0.000 2.021 506 L HA -0.195 4.143 4.340 -0.004 0.000 0.215 506 L C 2.716 179.445 176.870 -0.236 0.000 1.074 506 L CA 2.485 57.271 54.840 -0.090 0.000 0.760 506 L CB -0.383 41.687 42.059 0.018 0.000 0.889 506 L HN 0.374 nan 8.230 nan 0.000 0.433 507 S N -0.561 114.953 115.700 -0.310 0.000 2.442 507 S HA -0.176 4.291 4.470 -0.004 0.000 0.236 507 S C 1.696 175.681 174.600 -1.026 0.000 1.007 507 S CA 1.149 58.984 58.200 -0.609 0.000 0.965 507 S CB -0.726 62.092 63.200 -0.637 0.000 0.773 507 S HN 0.600 nan 8.310 nan 0.000 0.504 508 N N 1.573 119.866 118.700 -0.680 0.000 2.520 508 N HA -0.005 4.732 4.740 -0.004 0.000 0.185 508 N C 1.509 176.838 175.510 -0.300 0.000 1.068 508 N CA 0.283 53.082 53.050 -0.418 0.000 0.911 508 N CB -0.297 38.130 38.487 -0.101 0.000 0.961 508 N HN 0.260 nan 8.380 nan 0.000 0.446 509 L N -0.106 120.898 121.223 -0.364 0.000 2.156 509 L HA 0.053 4.391 4.340 -0.004 0.000 0.208 509 L C 0.860 177.579 176.870 -0.251 0.000 1.095 509 L CA 1.719 56.367 54.840 -0.319 0.000 0.770 509 L CB -0.918 40.889 42.059 -0.420 0.000 0.914 509 L HN 0.322 nan 8.230 nan 0.000 0.439 510 S N -2.241 113.303 115.700 -0.260 0.000 2.754 510 S HA 0.186 4.653 4.470 -0.004 0.000 0.247 510 S C 0.137 174.707 174.600 -0.051 0.000 1.031 510 S CA -0.608 57.493 58.200 -0.166 0.000 1.014 510 S CB -0.519 62.638 63.200 -0.071 0.000 0.918 510 S HN 0.116 nan 8.310 nan 0.000 0.519 511 F N 3.342 123.249 119.950 -0.072 0.000 2.613 511 F HA 0.532 5.057 4.527 -0.004 0.000 0.341 511 F C 1.513 177.279 175.800 -0.058 0.000 1.288 511 F CA -0.115 57.852 58.000 -0.056 0.000 1.103 511 F CB -0.044 38.920 39.000 -0.060 0.000 1.423 511 F HN 0.505 nan 8.300 nan 0.000 0.651 512 G N 3.069 111.958 108.800 0.149 0.000 2.215 512 G HA2 0.042 3.999 3.960 -0.004 0.000 0.187 512 G HA3 0.042 3.999 3.960 -0.004 0.000 0.187 512 G C -0.752 174.163 174.900 0.025 0.000 1.039 512 G CA -0.202 44.935 45.100 0.061 0.000 0.771 512 G HN 0.620 nan 8.290 nan 0.000 0.507 513 L N -2.724 118.521 121.223 0.036 0.000 2.518 513 L HA 0.877 5.214 4.340 -0.004 0.000 0.257 513 L C -2.542 174.390 176.870 0.104 0.000 0.980 513 L CA -2.371 52.489 54.840 0.032 0.000 0.837 513 L CB 1.443 43.462 42.059 -0.067 0.000 1.410 513 L HN -0.066 nan 8.230 nan 0.000 0.410 514 P HA 0.152 nan 4.420 nan 0.000 0.275 514 P C -0.747 176.715 177.300 0.270 0.000 1.266 514 P CA 0.177 63.376 63.100 0.165 0.000 0.793 514 P CB 0.434 32.212 31.700 0.131 0.000 1.074 515 D N -0.877 119.671 120.400 0.247 0.000 2.811 515 D HA -0.202 4.435 4.640 -0.004 0.000 0.231 515 D C 1.456 177.952 176.300 0.327 0.000 1.157 515 D CA 1.071 55.278 54.000 0.345 0.000 0.716 515 D CB -1.021 39.968 40.800 0.315 0.000 1.077 515 D HN 0.634 nan 8.370 nan 0.000 0.428 516 R N -0.041 120.610 120.500 0.252 0.000 2.127 516 R HA -0.133 4.205 4.340 -0.004 0.000 0.238 516 R C 2.014 178.361 176.300 0.078 0.000 1.134 516 R CA 1.838 58.076 56.100 0.231 0.000 0.975 516 R CB -0.483 29.877 30.300 0.100 0.000 0.865 516 R HN 0.110 nan 8.270 nan 0.000 0.447 517 S N 0.187 115.825 115.700 -0.103 0.000 2.383 517 S HA -0.157 4.310 4.470 -0.004 0.000 0.229 517 S C 1.588 175.963 174.600 -0.374 0.000 1.030 517 S CA 0.989 59.009 58.200 -0.300 0.000 1.002 517 S CB -0.299 62.599 63.200 -0.503 0.000 0.829 517 S HN 0.615 nan 8.310 nan 0.000 0.467 518 Y N -0.515 119.750 120.300 -0.059 0.000 2.286 518 Y HA 0.048 4.595 4.550 -0.005 0.000 0.293 518 Y C 2.109 177.920 175.900 -0.149 0.000 1.124 518 Y CA 1.203 59.214 58.100 -0.147 0.000 1.178 518 Y CB -0.596 37.707 38.460 -0.262 0.000 1.010 518 Y HN 0.309 nan 8.280 nan 0.000 0.536 519 Y N 0.222 120.595 120.300 0.121 0.000 2.200 519 Y HA -0.220 4.329 4.550 -0.003 0.000 0.290 519 Y C 2.101 178.040 175.900 0.065 0.000 1.137 519 Y CA 1.037 59.186 58.100 0.083 0.000 1.163 519 Y CB -0.349 38.136 38.460 0.042 0.000 0.988 519 Y HN 0.121 nan 8.280 nan 0.000 0.518 520 N N -0.685 118.108 118.700 0.156 0.000 2.120 520 N HA -0.134 4.604 4.740 -0.004 0.000 0.188 520 N C 1.787 177.356 175.510 0.098 0.000 1.024 520 N CA 1.854 54.957 53.050 0.089 0.000 0.852 520 N CB -0.841 37.644 38.487 -0.003 0.000 1.003 520 N HN 0.263 nan 8.380 nan 0.000 0.424 521 T N 0.977 115.553 114.554 0.036 0.000 2.708 521 T HA -0.040 4.307 4.350 -0.004 0.000 0.266 521 T C 1.988 176.709 174.700 0.036 0.000 1.037 521 T CA 1.436 63.542 62.100 0.012 0.000 1.146 521 T CB -0.422 68.433 68.868 -0.022 0.000 0.865 521 T HN 0.332 nan 8.240 nan 0.000 0.435 522 A N 0.971 123.832 122.820 0.068 0.000 1.908 522 A HA -0.074 4.243 4.320 -0.004 0.000 0.218 522 A C 2.042 179.667 177.584 0.068 0.000 1.181 522 A CA 1.535 53.608 52.037 0.060 0.000 0.627 522 A CB -1.030 18.018 19.000 0.079 0.000 0.818 522 A HN 0.486 nan 8.150 nan 0.000 0.445 523 F N -0.087 119.875 119.950 0.020 0.000 2.134 523 F HA -0.118 4.407 4.527 -0.004 0.000 0.299 523 F C 1.886 177.680 175.800 -0.011 0.000 1.097 523 F CA 1.675 59.682 58.000 0.012 0.000 1.264 523 F CB -0.248 38.765 39.000 0.022 0.000 1.001 523 F HN 0.211 nan 8.300 nan 0.000 0.479 524 L N -0.118 121.148 121.223 0.072 0.000 2.017 524 L HA -0.163 4.175 4.340 -0.004 0.000 0.208 524 L C 2.245 179.005 176.870 -0.183 0.000 1.073 524 L CA 1.639 56.455 54.840 -0.039 0.000 0.745 524 L CB -0.980 41.075 42.059 -0.007 0.000 0.894 524 L HN 0.060 nan 8.230 nan 0.000 0.432 525 V N -0.325 119.499 119.914 -0.151 0.000 2.287 525 V HA -0.327 3.790 4.120 -0.004 0.000 0.248 525 V C 2.568 178.550 176.094 -0.187 0.000 1.053 525 V CA 2.149 64.352 62.300 -0.161 0.000 1.027 525 V CB -0.594 31.165 31.823 -0.107 0.000 0.646 525 V HN 0.445 nan 8.190 nan 0.000 0.447 526 L N 0.243 121.335 121.223 -0.219 0.000 2.046 526 L HA -0.094 4.243 4.340 -0.004 0.000 0.208 526 L C 2.647 179.325 176.870 -0.320 0.000 1.077 526 L CA 1.738 56.426 54.840 -0.253 0.000 0.747 526 L CB -1.175 40.720 42.059 -0.275 0.000 0.896 526 L HN 0.480 nan 8.230 nan 0.000 0.432 527 G N 0.306 108.829 108.800 -0.462 0.000 2.421 527 G HA2 -0.212 3.745 3.960 -0.004 0.000 0.216 527 G HA3 -0.212 3.745 3.960 -0.004 0.000 0.216 527 G C 1.592 176.390 174.900 -0.171 0.000 1.171 527 G CA 0.617 45.491 45.100 -0.377 0.000 0.775 527 G HN 0.276 nan 8.290 nan 0.000 0.543 528 I N 1.874 122.346 120.570 -0.163 0.000 2.286 528 I HA -0.211 3.957 4.170 -0.004 0.000 0.248 528 I C 3.105 179.169 176.117 -0.088 0.000 1.115 528 I CA 1.497 62.728 61.300 -0.114 0.000 1.392 528 I CB -0.191 37.671 38.000 -0.229 0.000 1.065 528 I HN 0.354 nan 8.210 nan 0.000 0.418 529 S N 0.482 116.114 115.700 -0.114 0.000 2.442 529 S HA -0.104 4.364 4.470 -0.004 0.000 0.236 529 S C 1.713 176.269 174.600 -0.074 0.000 1.007 529 S CA 0.748 58.895 58.200 -0.088 0.000 0.965 529 S CB -0.117 63.025 63.200 -0.096 0.000 0.773 529 S HN 0.303 nan 8.310 nan 0.000 0.504 530 K N 0.523 120.873 120.400 -0.085 0.000 2.374 530 K HA 0.336 4.654 4.320 -0.004 0.000 0.196 530 K C 1.340 177.918 176.600 -0.037 0.000 1.023 530 K CA 0.630 56.875 56.287 -0.070 0.000 1.103 530 K CB 0.284 32.725 32.500 -0.097 0.000 0.848 530 K HN 0.579 nan 8.250 nan 0.000 0.528 531 G N 1.242 110.032 108.800 -0.016 0.000 2.192 531 G HA2 -0.213 3.745 3.960 -0.004 0.000 0.193 531 G HA3 -0.213 3.745 3.960 -0.004 0.000 0.193 531 G C -0.162 174.774 174.900 0.061 0.000 0.999 531 G CA -0.248 44.863 45.100 0.018 0.000 0.659 531 G HN 0.215 nan 8.290 nan 0.000 0.503 532 L N 2.806 124.071 121.223 0.070 0.000 2.628 532 L HA 0.464 4.801 4.340 -0.004 0.000 0.274 532 L C 1.627 178.648 176.870 0.252 0.000 1.209 532 L CA 1.547 56.476 54.840 0.149 0.000 0.930 532 L CB 0.750 42.906 42.059 0.161 0.000 1.183 532 L HN 0.581 nan 8.230 nan 0.000 0.492 533 S N 1.294 117.100 115.700 0.177 0.000 2.535 533 S HA 0.303 4.770 4.470 -0.004 0.000 0.214 533 S C 0.435 174.922 174.600 -0.189 0.000 0.980 533 S CA 0.136 58.407 58.200 0.119 0.000 0.907 533 S CB -0.296 62.965 63.200 0.100 0.000 0.790 533 S HN 0.908 nan 8.310 nan 0.000 0.510 534 S N -0.445 115.114 115.700 -0.235 0.000 2.636 534 S HA 0.807 5.274 4.470 -0.004 0.000 0.266 534 S C -1.404 173.090 174.600 -0.177 0.000 1.147 534 S CA -0.458 57.342 58.200 -0.668 0.000 0.815 534 S CB 1.012 64.097 63.200 -0.192 0.000 1.119 534 S HN 1.368 nan 8.310 nan 0.000 0.470 535 A N 0.586 123.325 122.820 -0.136 0.000 2.577 535 A HA 0.684 5.002 4.320 -0.004 0.000 0.297 535 A C -1.343 176.275 177.584 0.056 0.000 1.060 535 A CA -0.738 51.364 52.037 0.110 0.000 0.697 535 A CB 0.859 20.062 19.000 0.337 0.000 1.281 535 A HN 0.924 nan 8.150 nan 0.000 0.402 536 I N 3.450 124.049 120.570 0.048 0.000 2.322 536 I HA 0.452 4.620 4.170 -0.004 0.000 0.292 536 I C 0.347 176.481 176.117 0.028 0.000 1.060 536 I CA 0.257 61.570 61.300 0.022 0.000 1.309 536 I CB 0.401 38.404 38.000 0.004 0.000 1.415 536 I HN 0.828 nan 8.210 nan 0.000 0.492 537 M N 4.273 123.893 119.600 0.034 0.000 2.755 537 M HA 0.509 4.986 4.480 -0.004 0.000 0.273 537 M C -1.178 175.134 176.300 0.021 0.000 1.278 537 M CA -1.018 54.300 55.300 0.030 0.000 0.819 537 M CB 1.833 34.477 32.600 0.074 0.000 1.694 537 M HN 0.177 nan 8.290 nan 0.000 0.460 538 N N 2.611 121.317 118.700 0.009 0.000 2.469 538 N HA 0.362 5.099 4.740 -0.004 0.000 0.239 538 N C -2.068 173.450 175.510 0.013 0.000 1.053 538 N CA -2.025 51.030 53.050 0.009 0.000 0.937 538 N CB 0.820 39.306 38.487 -0.002 0.000 1.163 538 N HN 0.454 nan 8.380 nan 0.000 0.509 539 P HA -0.050 nan 4.420 nan 0.000 0.237 539 P C 0.715 178.023 177.300 0.014 0.000 1.178 539 P CA 0.383 63.497 63.100 0.023 0.000 0.766 539 P CB 0.508 32.225 31.700 0.028 0.000 0.876 540 L N -0.206 121.023 121.223 0.009 0.000 2.591 540 L HA 0.165 4.503 4.340 -0.004 0.000 0.228 540 L C 0.980 177.847 176.870 -0.005 0.000 1.133 540 L CA 0.719 55.562 54.840 0.006 0.000 0.880 540 L CB -1.024 41.041 42.059 0.010 0.000 1.033 540 L HN -0.098 nan 8.230 nan 0.000 0.450 541 D N 0.436 120.828 120.400 -0.014 0.000 2.402 541 D HA -0.050 4.588 4.640 -0.004 0.000 0.235 541 D C 1.231 177.510 176.300 -0.035 0.000 1.226 541 D CA 0.147 54.125 54.000 -0.037 0.000 0.918 541 D CB 0.805 41.573 40.800 -0.053 0.000 1.043 541 D HN 0.294 nan 8.370 nan 0.000 0.506 542 E N 1.830 122.013 120.200 -0.030 0.000 2.085 542 E HA -0.196 4.152 4.350 -0.004 0.000 0.194 542 E C 1.100 177.681 176.600 -0.031 0.000 0.994 542 E CA 1.312 57.699 56.400 -0.021 0.000 0.801 542 E CB 0.432 30.124 29.700 -0.012 0.000 0.743 542 E HN 0.428 nan 8.360 nan 0.000 0.453 543 T N 1.393 115.914 114.554 -0.054 0.000 2.684 543 T HA -0.189 4.159 4.350 -0.004 0.000 0.267 543 T C 1.771 176.434 174.700 -0.061 0.000 1.036 543 T CA 1.268 63.332 62.100 -0.061 0.000 1.148 543 T CB -0.322 68.470 68.868 -0.126 0.000 0.863 543 T HN 0.129 nan 8.240 nan 0.000 0.436 544 L N 0.835 122.012 121.223 -0.078 0.000 2.017 544 L HA -0.036 4.301 4.340 -0.004 0.000 0.208 544 L C 2.213 179.060 176.870 -0.039 0.000 1.073 544 L CA 1.823 56.628 54.840 -0.060 0.000 0.745 544 L CB -0.649 41.377 42.059 -0.054 0.000 0.894 544 L HN 0.156 nan 8.230 nan 0.000 0.432 545 M N -0.720 118.865 119.600 -0.024 0.000 2.175 545 M HA -0.177 4.300 4.480 -0.004 0.000 0.264 545 M C 2.244 178.534 176.300 -0.017 0.000 1.063 545 M CA 1.575 56.869 55.300 -0.010 0.000 1.119 545 M CB -1.013 31.589 32.600 0.004 0.000 1.377 545 M HN 0.274 nan 8.290 nan 0.000 0.415 546 K N -0.563 119.825 120.400 -0.019 0.000 2.097 546 K HA -0.067 4.250 4.320 -0.004 0.000 0.205 546 K C 1.962 178.547 176.600 -0.026 0.000 1.050 546 K CA 1.589 57.866 56.287 -0.017 0.000 0.938 546 K CB -0.188 32.305 32.500 -0.011 0.000 0.718 546 K HN 0.301 nan 8.250 nan 0.000 0.442 547 T N 1.812 116.347 114.554 -0.033 0.000 2.904 547 T HA -0.085 4.263 4.350 -0.004 0.000 0.267 547 T C 1.663 176.321 174.700 -0.069 0.000 1.059 547 T CA 0.657 62.732 62.100 -0.042 0.000 1.137 547 T CB -0.089 68.757 68.868 -0.036 0.000 0.879 547 T HN 0.081 nan 8.240 nan 0.000 0.467 548 L N 2.269 123.442 121.223 -0.082 0.000 1.994 548 L HA 0.002 4.339 4.340 -0.004 0.000 0.208 548 L C 2.117 178.922 176.870 -0.108 0.000 1.071 548 L CA 1.737 56.495 54.840 -0.137 0.000 0.745 548 L CB -0.940 41.039 42.059 -0.133 0.000 0.892 548 L HN 0.157 nan 8.230 nan 0.000 0.431 549 N N -0.129 118.537 118.700 -0.056 0.000 2.104 549 N HA -0.210 4.527 4.740 -0.004 0.000 0.190 549 N C 1.757 177.245 175.510 -0.037 0.000 1.024 549 N CA 1.562 54.592 53.050 -0.032 0.000 0.853 549 N CB -0.000 38.480 38.487 -0.012 0.000 1.008 549 N HN 0.541 nan 8.380 nan 0.000 0.424 550 A N 0.179 122.976 122.820 -0.040 0.000 1.902 550 A HA -0.111 4.207 4.320 -0.004 0.000 0.217 550 A C 2.361 179.917 177.584 -0.047 0.000 1.181 550 A CA 2.037 54.053 52.037 -0.036 0.000 0.623 550 A CB -1.074 17.907 19.000 -0.032 0.000 0.818 550 A HN 0.415 nan 8.150 nan 0.000 0.443 551 T N 0.620 115.132 114.554 -0.069 0.000 2.708 551 T HA -0.102 4.245 4.350 -0.004 0.000 0.266 551 T C 1.804 176.459 174.700 -0.075 0.000 1.037 551 T CA 1.522 63.571 62.100 -0.085 0.000 1.146 551 T CB -0.408 68.381 68.868 -0.131 0.000 0.865 551 T HN 0.387 nan 8.240 nan 0.000 0.435 552 L N 0.714 121.891 121.223 -0.076 0.000 2.083 552 L HA -0.080 4.258 4.340 -0.004 0.000 0.209 552 L C 2.663 179.520 176.870 -0.022 0.000 1.083 552 L CA 0.877 55.691 54.840 -0.044 0.000 0.752 552 L CB -0.763 41.283 42.059 -0.022 0.000 0.899 552 L HN 0.158 nan 8.230 nan 0.000 0.433 553 V N 0.194 120.094 119.914 -0.023 0.000 2.307 553 V HA -0.273 3.845 4.120 -0.004 0.000 0.245 553 V C 2.334 178.417 176.094 -0.018 0.000 1.045 553 V CA 1.737 64.027 62.300 -0.015 0.000 1.024 553 V CB -0.287 31.527 31.823 -0.015 0.000 0.651 553 V HN 0.307 nan 8.190 nan 0.000 0.449 554 I N -0.299 120.256 120.570 -0.025 0.000 2.286 554 I HA -0.234 3.934 4.170 -0.004 0.000 0.248 554 I C 1.947 178.050 176.117 -0.024 0.000 1.115 554 I CA 1.608 62.893 61.300 -0.025 0.000 1.392 554 I CB -0.193 37.788 38.000 -0.032 0.000 1.065 554 I HN 0.254 nan 8.210 nan 0.000 0.418 555 L N 0.380 121.587 121.223 -0.027 0.000 2.627 555 L HA 0.046 4.383 4.340 -0.004 0.000 0.233 555 L C 0.223 177.086 176.870 -0.011 0.000 1.144 555 L CA 0.251 55.077 54.840 -0.022 0.000 0.892 555 L CB -0.515 41.526 42.059 -0.030 0.000 1.039 555 L HN 0.277 nan 8.230 nan 0.000 0.442 556 E N -0.360 119.835 120.200 -0.008 0.000 2.416 556 E HA -0.214 4.133 4.350 -0.004 0.000 0.249 556 E C 0.437 177.041 176.600 0.007 0.000 1.124 556 E CA 0.034 56.433 56.400 -0.002 0.000 0.732 556 E CB -0.739 28.960 29.700 -0.002 0.000 1.286 556 E HN 0.332 nan 8.360 nan 0.000 0.394 557 K N 0.109 120.516 120.400 0.011 0.000 2.354 557 K HA 0.109 4.426 4.320 -0.004 0.000 0.194 557 K C 0.762 177.381 176.600 0.031 0.000 1.038 557 K CA 1.092 57.397 56.287 0.030 0.000 1.052 557 K CB 0.566 33.092 32.500 0.044 0.000 0.861 557 K HN 0.474 nan 8.250 nan 0.000 0.535 558 K N -1.711 118.699 120.400 0.016 0.000 2.826 558 K HA 0.377 4.695 4.320 -0.004 0.000 0.292 558 K C -1.046 175.555 176.600 0.001 0.000 0.946 558 K CA -0.828 55.464 56.287 0.009 0.000 0.717 558 K CB 1.147 33.656 32.500 0.015 0.000 1.366 558 K HN -0.219 nan 8.250 nan 0.000 0.357 559 E N 0.000 120.199 120.200 -0.001 0.000 2.725 559 E HA 0.000 4.347 4.350 -0.004 0.000 0.291 559 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 559 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 559 E HN 0.000 nan 8.360 nan 0.000 0.440