REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1hto_1_L DATA FIRST_RESID 1 DATA SEQUENCE TPDDVFKLAK DEKVEYVDVR FCDLPGIMQH FTIPASAFDK SVFDDGLAFD DATA SEQUENCE GSSIRGFQSI HESDMLLLPD PETARIDPFR AAKTLNINFF VHDPFTLEPY DATA SEQUENCE SRDPRNIARK AENYLISTGI ADTAYFGAEA EFYIFDSVSF DSRANGSFYE DATA SEQUENCE VDAISGWWNT GAATEADNRG YKVRHKGGYF PVAPNDQYVD LRDKMLTNLI DATA SEQUENCE NSGFILEKGH HEVGSGGQAE INYQFNSLLH AADDMQLYKY IIKNTAWQNG DATA SEQUENCE KTVTFMPKPL FGDNGSGMHC HQSLWKDGAP LMYDETYAGL SDTARHYIGG DATA SEQUENCE LLHHAPSLLA FTNPTVNSYK RLVPGYEAPI NLVYSQRNRS ACVRIPITGS DATA SEQUENCE PKAKRLEFRS PDSSGNPYLA FSAMLMAGLD GIKNKIEPQA PVDKDLYELP DATA SEQUENCE PEEAASIPQT PTQLSDVIDR LEADHEYLTE GGVFTNDLIE TWISFKRENE DATA SEQUENCE EPVNIRPHPY EFALYYDVXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXG DATA SEQUENCE SPGNIXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE TEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.526 174.700 -0.290 0.000 1.109 1 T CA 0.000 62.009 62.100 -0.152 0.000 1.349 1 T CB 0.000 68.797 68.868 -0.118 0.000 0.612 2 P HA -0.087 nan 4.420 nan 0.000 0.218 2 P C 1.027 177.841 177.300 -0.810 0.000 1.148 2 P CA 1.094 63.535 63.100 -1.098 0.000 0.822 2 P CB 0.158 31.032 31.700 -1.378 0.000 0.784 3 D N -0.877 119.335 120.400 -0.314 0.000 2.178 3 D HA -0.134 4.506 4.640 -0.000 0.000 0.202 3 D C 1.381 177.649 176.300 -0.054 0.000 0.974 3 D CA 1.017 54.997 54.000 -0.033 0.000 0.841 3 D CB -0.468 40.332 40.800 0.000 0.000 0.953 3 D HN 0.203 nan 8.370 nan 0.000 0.478 4 D N 0.410 120.738 120.400 -0.120 0.000 2.117 4 D HA -0.093 4.547 4.640 -0.000 0.000 0.198 4 D C 2.343 178.601 176.300 -0.070 0.000 0.982 4 D CA 0.416 54.371 54.000 -0.074 0.000 0.828 4 D CB -0.086 40.665 40.800 -0.081 0.000 0.967 4 D HN 0.090 nan 8.370 nan 0.000 0.464 5 V N 0.640 120.459 119.914 -0.159 0.000 2.358 5 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 5 V C 2.232 178.332 176.094 0.011 0.000 1.047 5 V CA 1.289 63.531 62.300 -0.098 0.000 1.035 5 V CB -0.727 31.038 31.823 -0.096 0.000 0.658 5 V HN 0.134 nan 8.190 nan 0.000 0.452 6 F N 0.433 120.441 119.950 0.097 0.000 2.171 6 F HA -0.161 4.366 4.527 -0.000 0.000 0.300 6 F C 2.510 178.346 175.800 0.061 0.000 1.090 6 F CA 1.783 59.837 58.000 0.091 0.000 1.293 6 F CB -0.214 38.777 39.000 -0.014 0.000 1.013 6 F HN 0.055 nan 8.300 nan 0.000 0.486 7 K N 1.057 121.570 120.400 0.188 0.000 2.057 7 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 7 K C 2.147 178.796 176.600 0.082 0.000 1.050 7 K CA 0.866 57.217 56.287 0.107 0.000 0.935 7 K CB -0.253 32.281 32.500 0.058 0.000 0.715 7 K HN 0.297 nan 8.250 nan 0.000 0.439 8 L N 0.723 121.987 121.223 0.068 0.000 2.017 8 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 8 L C 2.445 179.355 176.870 0.066 0.000 1.073 8 L CA 1.701 56.568 54.840 0.045 0.000 0.745 8 L CB -0.579 41.494 42.059 0.023 0.000 0.894 8 L HN 0.355 nan 8.230 nan 0.000 0.432 9 A N -0.228 122.665 122.820 0.122 0.000 1.902 9 A HA -0.289 4.031 4.320 -0.000 0.000 0.217 9 A C 2.363 180.013 177.584 0.109 0.000 1.181 9 A CA 2.092 54.213 52.037 0.139 0.000 0.623 9 A CB -0.490 18.675 19.000 0.276 0.000 0.818 9 A HN 0.423 nan 8.150 nan 0.000 0.443 10 K N -0.638 119.832 120.400 0.117 0.000 2.025 10 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 10 K C 1.432 178.059 176.600 0.045 0.000 1.049 10 K CA 1.620 57.953 56.287 0.076 0.000 0.933 10 K CB -0.213 32.331 32.500 0.073 0.000 0.714 10 K HN 0.365 nan 8.250 nan 0.000 0.438 11 D N 0.920 121.345 120.400 0.042 0.000 2.117 11 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 11 D C 1.559 177.869 176.300 0.016 0.000 0.987 11 D CA 1.048 55.062 54.000 0.024 0.000 0.829 11 D CB -0.040 40.772 40.800 0.020 0.000 0.961 11 D HN 0.259 nan 8.370 nan 0.000 0.460 12 E N 0.418 120.629 120.200 0.018 0.000 2.502 12 E HA -0.013 4.337 4.350 -0.000 0.000 0.194 12 E C 0.141 176.743 176.600 0.003 0.000 1.062 12 E CA 0.049 56.453 56.400 0.007 0.000 0.867 12 E CB 0.137 29.839 29.700 0.004 0.000 0.888 12 E HN 0.345 nan 8.360 nan 0.000 0.510 13 K N 0.169 120.574 120.400 0.008 0.000 3.096 13 K HA -0.144 4.176 4.320 -0.000 0.000 0.266 13 K C -0.359 176.230 176.600 -0.018 0.000 1.043 13 K CA 0.086 56.372 56.287 -0.002 0.000 0.758 13 K CB -1.878 30.617 32.500 -0.009 0.000 1.260 13 K HN -0.057 nan 8.250 nan 0.000 0.481 14 V N 1.711 121.621 119.914 -0.006 0.000 2.599 14 V HA -0.095 4.025 4.120 -0.000 0.000 0.300 14 V C 1.803 177.853 176.094 -0.073 0.000 1.034 14 V CA 1.145 63.431 62.300 -0.024 0.000 1.115 14 V CB 1.020 32.848 31.823 0.008 0.000 0.934 14 V HN 0.512 nan 8.190 nan 0.000 0.485 15 E N 3.787 123.883 120.200 -0.174 0.000 2.413 15 E HA 0.106 4.456 4.350 -0.000 0.000 0.203 15 E C -0.324 175.941 176.600 -0.559 0.000 0.957 15 E CA 0.034 56.201 56.400 -0.389 0.000 0.950 15 E CB 0.428 29.803 29.700 -0.542 0.000 0.957 15 E HN 0.671 nan 8.360 nan 0.000 0.497 16 Y N 0.064 120.370 120.300 0.011 0.000 2.553 16 Y HA 0.523 5.073 4.550 -0.000 0.000 0.347 16 Y C -0.804 175.062 175.900 -0.058 0.000 1.019 16 Y CA -1.474 56.622 58.100 -0.007 0.000 1.032 16 Y CB 2.596 41.054 38.460 -0.002 0.000 1.284 16 Y HN -0.257 nan 8.280 nan 0.000 0.466 17 V N 1.632 121.599 119.914 0.087 0.000 2.444 17 V HA 0.215 4.335 4.120 -0.000 0.000 0.294 17 V C -1.174 174.846 176.094 -0.124 0.000 1.022 17 V CA -0.723 61.505 62.300 -0.120 0.000 0.850 17 V CB 1.671 33.287 31.823 -0.345 0.000 0.992 17 V HN 0.681 nan 8.190 nan 0.000 0.426 18 D N 3.475 123.792 120.400 -0.138 0.000 2.317 18 D HA 0.376 5.016 4.640 -0.000 0.000 0.234 18 D C -0.388 175.758 176.300 -0.257 0.000 1.112 18 D CA -0.038 53.865 54.000 -0.163 0.000 0.840 18 D CB 1.592 42.345 40.800 -0.078 0.000 1.078 18 D HN 0.278 nan 8.370 nan 0.000 0.486 19 V N 5.821 125.419 119.914 -0.528 0.000 2.389 19 V HA 0.315 4.435 4.120 -0.000 0.000 0.264 19 V C 0.599 176.363 176.094 -0.550 0.000 1.049 19 V CA -0.243 61.571 62.300 -0.810 0.000 0.932 19 V CB 0.276 31.064 31.823 -1.725 0.000 1.011 19 V HN 0.415 nan 8.190 nan 0.000 0.475 20 R N 5.108 125.494 120.500 -0.190 0.000 2.589 20 R HA 0.820 5.160 4.340 -0.000 0.000 0.293 20 R C -0.994 175.363 176.300 0.095 0.000 0.963 20 R CA -0.483 55.537 56.100 -0.132 0.000 0.905 20 R CB 2.157 32.354 30.300 -0.171 0.000 1.144 20 R HN 0.690 nan 8.270 nan 0.000 0.459 21 F N -1.735 118.177 119.950 -0.064 0.000 2.654 21 F HA 0.517 5.044 4.527 -0.000 0.000 0.308 21 F C -0.877 174.924 175.800 0.001 0.000 1.108 21 F CA -1.405 56.593 58.000 -0.003 0.000 0.957 21 F CB 0.765 39.819 39.000 0.089 0.000 1.309 21 F HN 0.430 nan 8.300 nan 0.000 0.446 22 C N 3.368 122.742 119.300 0.122 0.000 2.388 22 C HA 0.557 5.017 4.460 -0.000 0.000 0.362 22 C C -0.116 174.965 174.990 0.152 0.000 1.266 22 C CA -0.309 58.742 59.018 0.054 0.000 2.028 22 C CB -0.306 27.453 27.740 0.032 0.000 2.440 22 C HN 0.961 nan 8.230 nan 0.000 0.547 23 D N 3.921 124.308 120.400 -0.022 0.000 2.451 23 D HA 0.062 4.702 4.640 -0.000 0.000 0.259 23 D C 1.217 177.571 176.300 0.089 0.000 1.201 23 D CA -0.610 53.318 54.000 -0.121 0.000 1.028 23 D CB 0.342 41.004 40.800 -0.230 0.000 1.095 23 D HN 0.504 nan 8.370 nan 0.000 0.539 24 L N -0.029 121.254 121.223 0.101 0.000 1.955 24 L HA -0.109 4.231 4.340 -0.000 0.000 0.213 24 L C -0.534 176.424 176.870 0.148 0.000 1.072 24 L CA 1.924 56.854 54.840 0.151 0.000 0.755 24 L CB -1.504 40.578 42.059 0.038 0.000 0.888 24 L HN 0.454 nan 8.230 nan 0.000 0.432 25 P HA -0.115 nan 4.420 nan 0.000 0.219 25 P C 0.752 178.130 177.300 0.129 0.000 1.146 25 P CA 2.173 65.236 63.100 -0.062 0.000 0.808 25 P CB 0.103 31.688 31.700 -0.192 0.000 0.779 26 G N -1.373 107.484 108.800 0.095 0.000 2.321 26 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.174 26 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.174 26 G C -0.169 174.752 174.900 0.034 0.000 1.008 26 G CA -0.493 44.664 45.100 0.096 0.000 0.739 26 G HN 0.220 nan 8.290 nan 0.000 0.502 27 I N 2.874 123.442 120.570 -0.003 0.000 2.353 27 I HA 0.456 4.626 4.170 -0.000 0.000 0.293 27 I C 0.732 176.791 176.117 -0.098 0.000 0.992 27 I CA -0.900 60.372 61.300 -0.048 0.000 1.268 27 I CB 1.257 39.227 38.000 -0.049 0.000 1.387 27 I HN -0.042 nan 8.210 nan 0.000 0.478 28 M N 5.732 125.258 119.600 -0.124 0.000 2.239 28 M HA 0.176 4.656 4.480 -0.000 0.000 0.348 28 M C -0.042 176.070 176.300 -0.312 0.000 1.239 28 M CA 0.091 55.265 55.300 -0.211 0.000 1.114 28 M CB 0.418 32.892 32.600 -0.210 0.000 1.641 28 M HN 0.469 nan 8.290 nan 0.000 0.453 29 Q N 2.502 121.984 119.800 -0.530 0.000 2.241 29 Q HA 0.624 4.964 4.340 -0.000 0.000 0.262 29 Q C -0.331 175.310 176.000 -0.599 0.000 1.014 29 Q CA -0.465 54.971 55.803 -0.612 0.000 0.885 29 Q CB 2.417 30.544 28.738 -1.019 0.000 1.311 29 Q HN 0.823 nan 8.270 nan 0.000 0.461 30 H N -1.455 117.318 119.070 -0.496 0.000 2.967 30 H HA 0.640 5.196 4.556 -0.000 0.000 0.318 30 H C -1.593 173.662 175.328 -0.123 0.000 1.375 30 H CA -1.072 54.756 56.048 -0.367 0.000 1.132 30 H CB 0.517 30.077 29.762 -0.338 0.000 1.848 30 H HN 0.548 nan 8.280 nan 0.000 0.524 31 F N -1.033 118.655 119.950 -0.436 0.000 2.668 31 F HA 0.704 5.231 4.527 -0.000 0.000 0.309 31 F C -1.551 174.033 175.800 -0.360 0.000 1.117 31 F CA -0.807 56.888 58.000 -0.509 0.000 0.951 31 F CB 1.697 40.347 39.000 -0.583 0.000 1.323 31 F HN 0.593 nan 8.300 nan 0.000 0.451 32 T N 3.565 118.072 114.554 -0.077 0.000 2.856 32 T HA 0.774 5.124 4.350 -0.000 0.000 0.283 32 T C -0.453 174.259 174.700 0.020 0.000 1.008 32 T CA -0.549 61.489 62.100 -0.102 0.000 0.997 32 T CB 1.642 70.409 68.868 -0.170 0.000 0.992 32 T HN 0.827 nan 8.240 nan 0.000 0.454 33 I N -0.028 120.566 120.570 0.040 0.000 2.785 33 I HA 0.732 4.902 4.170 -0.000 0.000 0.302 33 I C -2.868 173.376 176.117 0.211 0.000 1.069 33 I CA -3.311 58.063 61.300 0.124 0.000 1.045 33 I CB 2.506 40.595 38.000 0.149 0.000 1.236 33 I HN 0.305 nan 8.210 nan 0.000 0.429 34 P HA 0.093 nan 4.420 nan 0.000 0.271 34 P C 0.428 177.852 177.300 0.208 0.000 1.218 34 P CA -0.124 63.159 63.100 0.306 0.000 0.780 34 P CB 1.407 33.242 31.700 0.224 0.000 0.901 35 A N 3.010 125.912 122.820 0.137 0.000 1.978 35 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 35 A C 2.226 179.930 177.584 0.200 0.000 1.170 35 A CA 2.222 54.355 52.037 0.158 0.000 0.636 35 A CB -1.707 17.338 19.000 0.075 0.000 0.810 35 A HN 0.672 nan 8.150 nan 0.000 0.448 36 S N -0.125 115.652 115.700 0.127 0.000 2.419 36 S HA 0.060 4.530 4.470 -0.000 0.000 0.235 36 S C 1.700 176.373 174.600 0.122 0.000 1.019 36 S CA 1.148 59.409 58.200 0.101 0.000 0.982 36 S CB -0.464 62.776 63.200 0.066 0.000 0.789 36 S HN 0.950 nan 8.310 nan 0.000 0.490 37 A N -0.052 122.869 122.820 0.168 0.000 2.275 37 A HA 0.444 4.764 4.320 -0.000 0.000 0.212 37 A C 0.357 178.097 177.584 0.260 0.000 1.201 37 A CA -0.354 51.787 52.037 0.173 0.000 0.843 37 A CB -0.430 18.668 19.000 0.163 0.000 0.873 37 A HN 0.503 nan 8.150 nan 0.000 0.492 38 F N 2.510 122.542 119.950 0.136 0.000 2.335 38 F HA 0.472 4.999 4.527 -0.000 0.000 0.365 38 F C -0.335 175.614 175.800 0.249 0.000 1.122 38 F CA -1.771 56.361 58.000 0.220 0.000 1.151 38 F CB 0.131 39.279 39.000 0.246 0.000 1.282 38 F HN 0.372 nan 8.300 nan 0.000 0.513 39 D N 2.506 122.825 120.400 -0.135 0.000 2.837 39 D HA 0.316 4.956 4.640 -0.000 0.000 0.294 39 D C 0.539 176.798 176.300 -0.068 0.000 1.158 39 D CA -0.717 53.111 54.000 -0.288 0.000 1.073 39 D CB 0.749 41.433 40.800 -0.193 0.000 1.419 39 D HN 0.112 nan 8.370 nan 0.000 0.584 40 K N -0.321 120.002 120.400 -0.129 0.000 2.152 40 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 40 K C 1.896 178.594 176.600 0.164 0.000 1.048 40 K CA 1.731 58.088 56.287 0.116 0.000 0.933 40 K CB -0.324 32.163 32.500 -0.021 0.000 0.721 40 K HN 0.447 nan 8.250 nan 0.000 0.447 41 S N 0.147 115.895 115.700 0.079 0.000 2.442 41 S HA -0.091 4.379 4.470 -0.000 0.000 0.236 41 S C 1.984 176.651 174.600 0.112 0.000 1.007 41 S CA 0.979 59.227 58.200 0.080 0.000 0.965 41 S CB -0.442 62.785 63.200 0.047 0.000 0.773 41 S HN 0.030 nan 8.310 nan 0.000 0.504 42 V N 0.418 120.414 119.914 0.137 0.000 2.453 42 V HA -0.015 4.105 4.120 -0.000 0.000 0.247 42 V C 2.097 178.218 176.094 0.046 0.000 1.048 42 V CA 1.601 63.975 62.300 0.122 0.000 1.049 42 V CB -0.946 30.967 31.823 0.151 0.000 0.672 42 V HN 0.481 nan 8.190 nan 0.000 0.457 43 F N 0.250 120.234 119.950 0.058 0.000 2.293 43 F HA -0.038 4.488 4.527 -0.000 0.000 0.297 43 F C 2.235 178.043 175.800 0.013 0.000 1.089 43 F CA 1.245 59.259 58.000 0.023 0.000 1.377 43 F CB -0.225 38.771 39.000 -0.005 0.000 1.051 43 F HN 0.196 nan 8.300 nan 0.000 0.511 44 D N -0.150 120.368 120.400 0.196 0.000 2.144 44 D HA -0.096 4.544 4.640 -0.000 0.000 0.207 44 D C 1.534 177.862 176.300 0.047 0.000 0.970 44 D CA 1.363 55.423 54.000 0.099 0.000 0.853 44 D CB -0.328 40.519 40.800 0.078 0.000 1.007 44 D HN 0.237 nan 8.370 nan 0.000 0.469 45 D N -0.203 120.227 120.400 0.049 0.000 2.338 45 D HA 0.218 4.858 4.640 -0.000 0.000 0.208 45 D C 1.423 177.735 176.300 0.020 0.000 0.997 45 D CA 0.850 54.864 54.000 0.024 0.000 0.880 45 D CB 0.982 41.799 40.800 0.029 0.000 0.980 45 D HN 0.249 nan 8.370 nan 0.000 0.509 46 G N 0.528 109.360 108.800 0.054 0.000 2.728 46 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.294 46 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.294 46 G C -0.970 173.994 174.900 0.108 0.000 1.342 46 G CA -0.671 44.482 45.100 0.087 0.000 0.866 46 G HN 0.173 nan 8.290 nan 0.000 0.534 47 L N 0.171 121.473 121.223 0.132 0.000 2.346 47 L HA 0.753 5.093 4.340 -0.000 0.000 0.276 47 L C 0.834 177.752 176.870 0.081 0.000 1.006 47 L CA -0.641 54.267 54.840 0.114 0.000 0.817 47 L CB 1.989 44.129 42.059 0.134 0.000 1.272 47 L HN 1.218 nan 8.230 nan 0.000 0.421 48 A N 3.001 125.855 122.820 0.057 0.000 2.304 48 A HA 0.788 5.108 4.320 -0.000 0.000 0.301 48 A C -1.107 176.529 177.584 0.086 0.000 1.132 48 A CA -0.139 51.914 52.037 0.026 0.000 0.819 48 A CB 0.785 19.775 19.000 -0.017 0.000 1.094 48 A HN 0.639 nan 8.150 nan 0.000 0.492 49 F N 0.157 119.995 119.950 -0.187 0.000 2.741 49 F HA 0.391 4.918 4.527 -0.000 0.000 0.311 49 F C -1.385 174.296 175.800 -0.198 0.000 1.149 49 F CA -0.954 56.889 58.000 -0.262 0.000 0.930 49 F CB 1.684 40.495 39.000 -0.316 0.000 1.312 49 F HN 0.748 nan 8.300 nan 0.000 0.450 50 D N 1.439 121.309 120.400 -0.883 0.000 2.210 50 D HA 0.456 5.096 4.640 -0.000 0.000 0.249 50 D C 0.123 176.172 176.300 -0.418 0.000 1.078 50 D CA -0.485 53.163 54.000 -0.586 0.000 0.875 50 D CB 1.559 41.974 40.800 -0.642 0.000 1.175 50 D HN 0.782 nan 8.370 nan 0.000 0.440 51 G N 1.504 110.171 108.800 -0.222 0.000 2.305 51 G HA2 0.284 4.244 3.960 -0.000 0.000 0.281 51 G HA3 0.284 4.244 3.960 -0.000 0.000 0.281 51 G C -0.043 174.790 174.900 -0.113 0.000 1.085 51 G CA -0.336 44.709 45.100 -0.093 0.000 1.211 51 G HN 0.366 nan 8.290 nan 0.000 0.421 52 S N 1.116 116.765 115.700 -0.084 0.000 2.681 52 S HA 0.790 5.260 4.470 -0.000 0.000 0.299 52 S C 0.725 175.330 174.600 0.008 0.000 1.113 52 S CA -0.013 58.141 58.200 -0.077 0.000 1.013 52 S CB 1.428 64.560 63.200 -0.114 0.000 1.076 52 S HN 1.054 nan 8.310 nan 0.000 0.534 53 S N -0.000 115.702 115.700 0.003 0.000 3.443 53 S HA -0.186 4.284 4.470 -0.000 0.000 0.635 53 S C 0.175 174.792 174.600 0.028 0.000 2.555 53 S CA 0.465 58.676 58.200 0.019 0.000 2.778 53 S CB -0.854 62.364 63.200 0.029 0.000 0.331 53 S HN 0.724 nan 8.310 nan 0.000 1.765 54 I N 0.400 121.001 120.570 0.051 0.000 4.866 54 I HA 0.346 4.516 4.170 -0.000 0.000 0.325 54 I C 0.608 176.797 176.117 0.120 0.000 1.240 54 I CA 0.713 62.051 61.300 0.064 0.000 1.355 54 I CB 0.236 38.262 38.000 0.042 0.000 1.395 54 I HN 0.518 nan 8.210 nan 0.000 0.479 55 R N -0.576 120.024 120.500 0.166 0.000 2.393 55 R HA 0.536 4.876 4.340 -0.000 0.000 0.310 55 R C 0.762 177.246 176.300 0.306 0.000 0.968 55 R CA 0.582 56.831 56.100 0.249 0.000 0.867 55 R CB 1.005 31.492 30.300 0.311 0.000 1.124 55 R HN 0.325 nan 8.270 nan 0.000 0.450 56 G N 3.531 112.531 108.800 0.335 0.000 3.047 56 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.203 56 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.203 56 G C -0.267 174.944 174.900 0.519 0.000 1.444 56 G CA -0.306 45.028 45.100 0.388 0.000 1.020 56 G HN 0.428 nan 8.290 nan 0.000 0.563 57 F N 2.061 122.155 119.950 0.240 0.000 2.239 57 F HA 0.540 5.067 4.527 -0.000 0.000 0.288 57 F C 1.534 177.446 175.800 0.187 0.000 1.225 57 F CA -0.268 57.916 58.000 0.308 0.000 1.162 57 F CB -0.119 39.012 39.000 0.219 0.000 1.484 57 F HN 0.206 nan 8.300 nan 0.000 0.512 58 Q N 0.791 120.660 119.800 0.116 0.000 2.283 58 Q HA 0.095 4.435 4.340 -0.000 0.000 0.269 58 Q C 0.429 176.392 176.000 -0.062 0.000 1.187 58 Q CA -0.083 55.686 55.803 -0.057 0.000 0.922 58 Q CB 0.496 29.059 28.738 -0.293 0.000 1.323 58 Q HN 0.571 nan 8.270 nan 0.000 0.432 59 S N 2.449 118.059 115.700 -0.149 0.000 2.502 59 S HA 0.162 4.632 4.470 -0.000 0.000 0.251 59 S C 0.776 175.153 174.600 -0.370 0.000 1.254 59 S CA -0.432 57.580 58.200 -0.313 0.000 0.989 59 S CB 0.311 63.206 63.200 -0.508 0.000 1.015 59 S HN 0.658 nan 8.310 nan 0.000 0.529 60 I N 0.605 120.949 120.570 -0.377 0.000 3.595 60 I HA 0.442 4.612 4.170 -0.000 0.000 0.336 60 I C 0.575 176.621 176.117 -0.118 0.000 1.402 60 I CA -0.059 61.125 61.300 -0.194 0.000 1.223 60 I CB -0.671 37.266 38.000 -0.105 0.000 1.455 60 I HN 0.722 nan 8.210 nan 0.000 0.456 61 H N -0.442 118.636 119.070 0.014 0.000 3.854 61 H HA 0.339 4.895 4.556 -0.000 0.000 0.264 61 H C 0.113 175.455 175.328 0.025 0.000 1.170 61 H CA -0.100 55.959 56.048 0.017 0.000 1.167 61 H CB 0.474 30.248 29.762 0.021 0.000 1.558 61 H HN 0.446 nan 8.280 nan 0.000 0.751 62 E N 1.494 121.788 120.200 0.156 0.000 2.712 62 E HA 0.046 4.396 4.350 -0.000 0.000 0.221 62 E C 1.539 178.135 176.600 -0.008 0.000 0.943 62 E CA 0.754 57.230 56.400 0.127 0.000 1.259 62 E CB 0.835 30.650 29.700 0.191 0.000 1.167 62 E HN 0.355 nan 8.360 nan 0.000 0.569 63 S N 0.364 116.029 115.700 -0.057 0.000 2.112 63 S HA -0.336 4.134 4.470 -0.000 0.000 0.467 63 S C 0.768 175.290 174.600 -0.131 0.000 0.990 63 S CA 1.912 60.053 58.200 -0.098 0.000 2.788 63 S CB -1.269 61.887 63.200 -0.072 0.000 2.015 63 S HN 0.260 nan 8.310 nan 0.000 0.525 64 D N 3.715 124.044 120.400 -0.119 0.000 2.455 64 D HA 0.426 5.066 4.640 -0.000 0.000 0.241 64 D C 0.282 176.453 176.300 -0.216 0.000 1.138 64 D CA 0.690 54.587 54.000 -0.171 0.000 0.877 64 D CB 0.585 41.290 40.800 -0.159 0.000 1.187 64 D HN 0.712 nan 8.370 nan 0.000 0.451 65 M N 0.222 119.704 119.600 -0.197 0.000 2.644 65 M HA 0.610 5.089 4.480 -0.000 0.000 0.304 65 M C -1.555 174.677 176.300 -0.114 0.000 1.215 65 M CA -1.238 53.949 55.300 -0.188 0.000 0.871 65 M CB 2.262 34.747 32.600 -0.191 0.000 1.740 65 M HN 0.104 nan 8.290 nan 0.000 0.464 66 L N 2.490 123.672 121.223 -0.068 0.000 2.341 66 L HA 0.640 4.980 4.340 -0.000 0.000 0.278 66 L C -1.867 175.059 176.870 0.093 0.000 1.005 66 L CA -0.581 54.257 54.840 -0.003 0.000 0.818 66 L CB 1.874 43.917 42.059 -0.026 0.000 1.259 66 L HN 0.688 nan 8.230 nan 0.000 0.418 67 L N 5.920 127.215 121.223 0.120 0.000 2.287 67 L HA 0.500 4.840 4.340 -0.000 0.000 0.287 67 L C -0.772 176.349 176.870 0.418 0.000 1.022 67 L CA -0.405 54.583 54.840 0.246 0.000 0.814 67 L CB 1.375 43.462 42.059 0.046 0.000 1.217 67 L HN 0.436 nan 8.230 nan 0.000 0.420 68 L N 6.356 127.842 121.223 0.437 0.000 2.313 68 L HA 0.548 4.888 4.340 -0.000 0.000 0.283 68 L C -2.072 174.821 176.870 0.039 0.000 1.013 68 L CA -1.601 53.372 54.840 0.223 0.000 0.816 68 L CB 1.942 44.034 42.059 0.056 0.000 1.236 68 L HN 0.337 nan 8.230 nan 0.000 0.419 69 P HA 0.085 nan 4.420 nan 0.000 0.274 69 P C -0.872 176.191 177.300 -0.394 0.000 1.231 69 P CA -0.336 62.068 63.100 -1.160 0.000 0.790 69 P CB 1.498 32.290 31.700 -1.514 0.000 0.951 70 D N 3.179 123.362 120.400 -0.362 0.000 2.460 70 D HA 0.169 4.809 4.640 -0.000 0.000 0.232 70 D C -1.397 174.877 176.300 -0.042 0.000 1.079 70 D CA -2.616 51.370 54.000 -0.024 0.000 0.864 70 D CB 1.022 41.777 40.800 -0.076 0.000 1.048 70 D HN 0.128 nan 8.370 nan 0.000 0.523 71 P HA -0.157 nan 4.420 nan 0.000 0.218 71 P C 0.953 178.233 177.300 -0.034 0.000 1.146 71 P CA 0.711 63.870 63.100 0.099 0.000 0.813 71 P CB 0.652 32.425 31.700 0.123 0.000 0.778 72 E N -0.331 119.821 120.200 -0.081 0.000 2.347 72 E HA -0.065 4.285 4.350 -0.000 0.000 0.196 72 E C 1.690 178.135 176.600 -0.259 0.000 1.008 72 E CA 1.386 57.647 56.400 -0.231 0.000 0.852 72 E CB -0.418 28.988 29.700 -0.490 0.000 0.783 72 E HN 0.399 nan 8.360 nan 0.000 0.505 73 T N -2.340 112.104 114.554 -0.184 0.000 3.107 73 T HA 0.335 4.685 4.350 -0.000 0.000 0.249 73 T C 0.814 175.431 174.700 -0.138 0.000 1.096 73 T CA 0.142 62.146 62.100 -0.161 0.000 1.012 73 T CB 0.204 68.995 68.868 -0.129 0.000 0.977 73 T HN 0.044 nan 8.240 nan 0.000 0.527 74 A N 2.542 125.289 122.820 -0.122 0.000 2.491 74 A HA 0.577 4.897 4.320 -0.000 0.000 0.261 74 A C 0.232 177.759 177.584 -0.096 0.000 1.101 74 A CA -0.355 51.622 52.037 -0.100 0.000 0.772 74 A CB 0.068 19.032 19.000 -0.061 0.000 1.043 74 A HN 0.397 nan 8.150 nan 0.000 0.501 75 R N 2.251 122.697 120.500 -0.090 0.000 2.698 75 R HA 0.375 4.715 4.340 -0.000 0.000 0.275 75 R C -1.079 175.186 176.300 -0.059 0.000 1.001 75 R CA -0.911 55.146 56.100 -0.071 0.000 0.896 75 R CB 1.234 31.497 30.300 -0.061 0.000 1.218 75 R HN 0.601 nan 8.270 nan 0.000 0.462 76 I N 1.951 122.493 120.570 -0.047 0.000 2.471 76 I HA 0.038 4.208 4.170 -0.000 0.000 0.286 76 I C 0.746 176.836 176.117 -0.045 0.000 1.079 76 I CA -0.146 61.128 61.300 -0.043 0.000 1.398 76 I CB 0.503 38.478 38.000 -0.041 0.000 1.403 76 I HN 0.378 nan 8.210 nan 0.000 0.530 77 D N 9.557 129.942 120.400 -0.025 0.000 2.343 77 D HA 0.114 4.754 4.640 -0.000 0.000 0.255 77 D C -1.559 174.667 176.300 -0.123 0.000 1.187 77 D CA -1.230 52.770 54.000 -0.001 0.000 0.875 77 D CB 1.743 42.598 40.800 0.092 0.000 1.136 77 D HN 0.320 nan 8.370 nan 0.000 0.469 78 P HA 0.032 nan 4.420 nan 0.000 0.249 78 P C 0.670 177.619 177.300 -0.585 0.000 1.229 78 P CA 0.244 63.023 63.100 -0.535 0.000 0.788 78 P CB 0.128 31.392 31.700 -0.727 0.000 1.072 79 F N -0.433 119.543 119.950 0.044 0.000 2.553 79 F HA 0.296 4.823 4.527 -0.000 0.000 0.282 79 F C 1.539 177.370 175.800 0.051 0.000 1.089 79 F CA -0.439 57.578 58.000 0.027 0.000 1.411 79 F CB -0.745 38.240 39.000 -0.025 0.000 1.125 79 F HN -0.329 nan 8.300 nan 0.000 0.610 80 R N 1.339 121.969 120.500 0.216 0.000 2.484 80 R HA 0.226 4.566 4.340 -0.000 0.000 0.293 80 R C 1.290 177.663 176.300 0.121 0.000 1.023 80 R CA 0.380 56.579 56.100 0.166 0.000 1.037 80 R CB 0.856 31.252 30.300 0.159 0.000 0.951 80 R HN 0.273 nan 8.270 nan 0.000 0.418 81 A N 4.289 127.180 122.820 0.119 0.000 1.883 81 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 81 A C 0.927 178.567 177.584 0.094 0.000 1.186 81 A CA 1.638 53.733 52.037 0.096 0.000 0.624 81 A CB -0.269 18.787 19.000 0.093 0.000 0.822 81 A HN 0.756 nan 8.150 nan 0.000 0.444 82 A N -0.039 122.862 122.820 0.135 0.000 2.409 82 A HA 0.461 4.781 4.320 -0.000 0.000 0.267 82 A C 0.279 177.931 177.584 0.115 0.000 1.127 82 A CA -0.408 51.718 52.037 0.148 0.000 0.795 82 A CB -0.066 19.134 19.000 0.333 0.000 1.061 82 A HN 0.287 nan 8.150 nan 0.000 0.502 83 K N 2.358 122.780 120.400 0.035 0.000 2.405 83 K HA 0.135 4.455 4.320 -0.000 0.000 0.276 83 K C -0.304 176.313 176.600 0.028 0.000 1.099 83 K CA 1.065 57.361 56.287 0.015 0.000 1.120 83 K CB -0.391 32.099 32.500 -0.016 0.000 0.877 83 K HN 0.643 nan 8.250 nan 0.000 0.472 84 T N 4.724 119.309 114.554 0.051 0.000 2.876 84 T HA 0.450 4.800 4.350 -0.000 0.000 0.289 84 T C -1.285 173.417 174.700 0.002 0.000 1.014 84 T CA -0.759 61.378 62.100 0.061 0.000 0.986 84 T CB 1.114 70.049 68.868 0.111 0.000 1.021 84 T HN 0.428 nan 8.240 nan 0.000 0.458 85 L N 3.523 124.724 121.223 -0.036 0.000 2.305 85 L HA 0.508 4.848 4.340 -0.000 0.000 0.284 85 L C -0.555 176.241 176.870 -0.124 0.000 1.013 85 L CA -0.253 54.535 54.840 -0.086 0.000 0.819 85 L CB 0.569 42.554 42.059 -0.124 0.000 1.227 85 L HN 0.588 nan 8.230 nan 0.000 0.417 86 N N 6.186 124.819 118.700 -0.112 0.000 2.456 86 N HA 0.674 5.414 4.740 -0.000 0.000 0.288 86 N C -1.167 174.264 175.510 -0.130 0.000 1.059 86 N CA -0.492 52.477 53.050 -0.135 0.000 0.946 86 N CB 1.401 39.789 38.487 -0.165 0.000 1.150 86 N HN 0.486 nan 8.380 nan 0.000 0.479 87 I N 1.193 121.707 120.570 -0.094 0.000 2.656 87 I HA 0.283 4.453 4.170 -0.000 0.000 0.292 87 I C -0.987 175.150 176.117 0.033 0.000 1.144 87 I CA -1.053 60.195 61.300 -0.086 0.000 1.038 87 I CB 2.008 39.914 38.000 -0.157 0.000 1.244 87 I HN 0.401 nan 8.210 nan 0.000 0.420 88 N N 4.023 122.674 118.700 -0.081 0.000 2.509 88 N HA 0.633 5.372 4.740 -0.000 0.000 0.287 88 N C -1.138 174.295 175.510 -0.128 0.000 1.121 88 N CA -0.088 52.952 53.050 -0.017 0.000 0.977 88 N CB 1.099 39.517 38.487 -0.114 0.000 1.167 88 N HN 0.257 nan 8.380 nan 0.000 0.476 89 F N 0.166 119.990 119.950 -0.210 0.000 2.611 89 F HA 0.545 5.072 4.527 -0.000 0.000 0.324 89 F C -0.275 175.378 175.800 -0.245 0.000 1.061 89 F CA -0.843 57.051 58.000 -0.176 0.000 0.954 89 F CB 0.976 39.956 39.000 -0.033 0.000 1.301 89 F HN 0.232 nan 8.300 nan 0.000 0.482 90 F N 0.782 120.872 119.950 0.234 0.000 2.450 90 F HA 0.608 5.135 4.527 -0.000 0.000 0.332 90 F C -0.254 175.666 175.800 0.200 0.000 1.093 90 F CA -1.140 56.945 58.000 0.141 0.000 1.003 90 F CB 1.494 40.570 39.000 0.126 0.000 1.151 90 F HN -0.074 nan 8.300 nan 0.000 0.474 91 V N 3.749 123.807 119.914 0.241 0.000 2.406 91 V HA 0.254 4.373 4.120 -0.000 0.000 0.272 91 V C 0.000 176.111 176.094 0.028 0.000 1.043 91 V CA -0.437 61.943 62.300 0.133 0.000 0.915 91 V CB 0.295 32.146 31.823 0.047 0.000 0.988 91 V HN 0.707 nan 8.190 nan 0.000 0.466 92 H N 2.003 121.094 119.070 0.035 0.000 2.771 92 H HA 0.361 4.917 4.556 -0.000 0.000 0.367 92 H C -0.922 174.366 175.328 -0.067 0.000 1.172 92 H CA -0.780 55.274 56.048 0.009 0.000 1.186 92 H CB 2.462 32.229 29.762 0.009 0.000 1.790 92 H HN 0.681 nan 8.280 nan 0.000 0.556 93 D N 1.227 121.670 120.400 0.072 0.000 2.312 93 D HA 0.110 4.750 4.640 -0.000 0.000 0.252 93 D C -1.685 174.542 176.300 -0.122 0.000 1.150 93 D CA -1.686 52.293 54.000 -0.035 0.000 0.870 93 D CB 1.525 42.370 40.800 0.075 0.000 1.153 93 D HN 0.098 nan 8.370 nan 0.000 0.457 94 P HA -0.186 nan 4.420 nan 0.000 0.215 94 P C 0.783 177.860 177.300 -0.371 0.000 1.163 94 P CA 1.443 64.251 63.100 -0.488 0.000 0.894 94 P CB -0.004 31.177 31.700 -0.865 0.000 0.791 95 F N -0.291 119.663 119.950 0.008 0.000 2.014 95 F HA -0.166 4.361 4.527 -0.000 0.000 0.295 95 F C 2.484 178.293 175.800 0.015 0.000 1.145 95 F CA 1.780 59.785 58.000 0.008 0.000 1.178 95 F CB -2.410 36.592 39.000 0.004 0.000 0.972 95 F HN -0.079 nan 8.300 nan 0.000 0.476 96 T N -1.886 112.813 114.554 0.242 0.000 3.085 96 T HA 0.057 4.407 4.350 -0.000 0.000 0.263 96 T C 1.154 175.914 174.700 0.100 0.000 1.127 96 T CA 0.530 62.717 62.100 0.144 0.000 1.103 96 T CB -0.340 68.609 68.868 0.135 0.000 0.921 96 T HN 0.202 nan 8.240 nan 0.000 0.510 97 L N 0.099 121.375 121.223 0.088 0.000 4.232 97 L HA -0.131 4.209 4.340 -0.000 0.000 0.415 97 L C 0.169 177.172 176.870 0.223 0.000 1.168 97 L CA 0.646 55.543 54.840 0.096 0.000 0.966 97 L CB -1.135 40.940 42.059 0.025 0.000 2.052 97 L HN 0.393 nan 8.230 nan 0.000 0.887 98 E N 0.984 121.281 120.200 0.163 0.000 2.259 98 E HA 0.275 4.625 4.350 -0.000 0.000 0.281 98 E C -2.134 174.488 176.600 0.037 0.000 1.037 98 E CA -1.846 54.620 56.400 0.110 0.000 0.854 98 E CB 0.861 30.606 29.700 0.075 0.000 1.051 98 E HN 0.019 nan 8.360 nan 0.000 0.409 99 P HA -0.102 nan 4.420 nan 0.000 0.263 99 P C -0.641 176.569 177.300 -0.149 0.000 1.195 99 P CA 0.233 63.101 63.100 -0.386 0.000 0.762 99 P CB -0.087 31.401 31.700 -0.353 0.000 0.799 100 Y N 3.774 123.906 120.300 -0.280 0.000 2.632 100 Y HA -0.019 4.531 4.550 -0.000 0.000 0.329 100 Y C 1.614 177.379 175.900 -0.225 0.000 1.174 100 Y CA -0.306 57.661 58.100 -0.221 0.000 1.469 100 Y CB 0.240 38.541 38.460 -0.266 0.000 1.242 100 Y HN 0.431 nan 8.280 nan 0.000 0.540 101 S N 4.989 120.418 115.700 -0.451 0.000 2.507 101 S HA -0.073 4.397 4.470 -0.000 0.000 0.235 101 S C 1.223 175.431 174.600 -0.653 0.000 0.988 101 S CA 0.843 58.760 58.200 -0.471 0.000 0.944 101 S CB -0.142 62.887 63.200 -0.285 0.000 0.762 101 S HN 0.813 nan 8.310 nan 0.000 0.526 102 R N 0.867 120.649 120.500 -1.197 0.000 2.432 102 R HA 0.240 4.580 4.340 -0.000 0.000 0.260 102 R C -0.539 175.401 176.300 -0.601 0.000 0.935 102 R CA 0.078 55.676 56.100 -0.837 0.000 1.080 102 R CB -0.094 29.748 30.300 -0.762 0.000 1.155 102 R HN 0.393 nan 8.270 nan 0.000 0.531 103 D N 1.689 121.744 120.400 -0.576 0.000 2.339 103 D HA 0.118 4.758 4.640 -0.000 0.000 0.241 103 D C -1.762 174.418 176.300 -0.200 0.000 1.183 103 D CA -2.499 51.353 54.000 -0.245 0.000 0.859 103 D CB 1.783 42.507 40.800 -0.126 0.000 1.067 103 D HN -0.187 nan 8.370 nan 0.000 0.484 104 P HA -0.151 nan 4.420 nan 0.000 0.216 104 P C 1.048 178.143 177.300 -0.343 0.000 1.150 104 P CA 1.273 64.252 63.100 -0.202 0.000 0.843 104 P CB 0.207 31.868 31.700 -0.066 0.000 0.787 105 R N -1.094 119.118 120.500 -0.480 0.000 2.148 105 R HA -0.045 4.294 4.340 -0.000 0.000 0.227 105 R C 1.924 178.216 176.300 -0.013 0.000 1.103 105 R CA 1.262 57.087 56.100 -0.458 0.000 0.983 105 R CB -0.754 29.197 30.300 -0.582 0.000 0.874 105 R HN 0.381 nan 8.270 nan 0.000 0.451 106 N N 0.355 119.038 118.700 -0.029 0.000 2.216 106 N HA -0.063 4.677 4.740 -0.000 0.000 0.183 106 N C 1.591 176.998 175.510 -0.172 0.000 1.017 106 N CA 0.500 53.513 53.050 -0.062 0.000 0.861 106 N CB 0.111 38.504 38.487 -0.157 0.000 0.986 106 N HN 0.032 nan 8.380 nan 0.000 0.428 107 I N 1.509 121.917 120.570 -0.270 0.000 2.226 107 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 107 I C 2.470 178.420 176.117 -0.279 0.000 1.100 107 I CA 0.958 62.013 61.300 -0.409 0.000 1.374 107 I CB -1.563 36.035 38.000 -0.670 0.000 1.057 107 I HN 0.097 nan 8.210 nan 0.000 0.413 108 A N 0.689 123.417 122.820 -0.153 0.000 1.933 108 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 108 A C 2.563 180.138 177.584 -0.014 0.000 1.175 108 A CA 1.689 53.704 52.037 -0.037 0.000 0.628 108 A CB -0.638 18.422 19.000 0.101 0.000 0.814 108 A HN 0.377 nan 8.150 nan 0.000 0.444 109 R N -0.093 120.403 120.500 -0.006 0.000 2.075 109 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 109 R C 2.039 178.307 176.300 -0.054 0.000 1.126 109 R CA 1.665 57.751 56.100 -0.023 0.000 0.963 109 R CB -0.229 30.032 30.300 -0.065 0.000 0.858 109 R HN 0.473 nan 8.270 nan 0.000 0.435 110 K N -0.071 120.276 120.400 -0.088 0.000 2.097 110 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 110 K C 2.053 178.651 176.600 -0.003 0.000 1.049 110 K CA 1.288 57.531 56.287 -0.073 0.000 0.933 110 K CB -0.101 32.317 32.500 -0.137 0.000 0.717 110 K HN 0.240 nan 8.250 nan 0.000 0.442 111 A N 1.703 124.515 122.820 -0.013 0.000 1.902 111 A HA -0.198 4.121 4.320 -0.000 0.000 0.217 111 A C 1.877 179.538 177.584 0.128 0.000 1.181 111 A CA 1.429 53.511 52.037 0.075 0.000 0.623 111 A CB -0.302 18.728 19.000 0.050 0.000 0.818 111 A HN 0.293 nan 8.150 nan 0.000 0.443 112 E N -0.185 120.055 120.200 0.068 0.000 2.106 112 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 112 E C 1.790 178.419 176.600 0.048 0.000 0.984 112 E CA 1.243 57.677 56.400 0.056 0.000 0.806 112 E CB -0.276 29.433 29.700 0.015 0.000 0.750 112 E HN 0.758 nan 8.360 nan 0.000 0.458 113 N N -0.046 118.680 118.700 0.044 0.000 2.188 113 N HA -0.166 4.574 4.740 -0.000 0.000 0.184 113 N C 1.753 177.305 175.510 0.071 0.000 1.018 113 N CA 0.617 53.689 53.050 0.036 0.000 0.858 113 N CB -0.120 38.377 38.487 0.017 0.000 0.989 113 N HN 0.171 nan 8.380 nan 0.000 0.426 114 Y N 1.751 122.046 120.300 -0.007 0.000 2.200 114 Y HA -0.103 4.447 4.550 -0.000 0.000 0.290 114 Y C 2.216 178.127 175.900 0.019 0.000 1.137 114 Y CA 0.956 59.058 58.100 0.004 0.000 1.163 114 Y CB -0.144 38.319 38.460 0.005 0.000 0.988 114 Y HN 0.047 nan 8.280 nan 0.000 0.518 115 L N 0.245 121.443 121.223 -0.040 0.000 2.012 115 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 115 L C 2.226 179.020 176.870 -0.126 0.000 1.073 115 L CA 2.076 56.860 54.840 -0.093 0.000 0.748 115 L CB -0.583 41.502 42.059 0.043 0.000 0.891 115 L HN 0.419 nan 8.230 nan 0.000 0.431 116 I N -0.239 120.290 120.570 -0.068 0.000 2.226 116 I HA -0.297 3.872 4.170 -0.000 0.000 0.245 116 I C 2.757 178.824 176.117 -0.085 0.000 1.100 116 I CA 1.475 62.743 61.300 -0.053 0.000 1.374 116 I CB -0.339 37.648 38.000 -0.022 0.000 1.057 116 I HN 0.397 nan 8.210 nan 0.000 0.413 117 S N 0.154 115.784 115.700 -0.118 0.000 2.423 117 S HA -0.169 4.301 4.470 -0.000 0.000 0.231 117 S C 2.015 176.511 174.600 -0.173 0.000 1.014 117 S CA 1.470 59.600 58.200 -0.117 0.000 0.965 117 S CB -0.984 62.172 63.200 -0.073 0.000 0.785 117 S HN 0.598 nan 8.310 nan 0.000 0.495 118 T N -2.801 111.578 114.554 -0.292 0.000 3.055 118 T HA 0.382 4.732 4.350 -0.000 0.000 0.265 118 T C 1.848 176.472 174.700 -0.127 0.000 1.111 118 T CA 1.021 62.967 62.100 -0.257 0.000 1.118 118 T CB -0.766 67.885 68.868 -0.362 0.000 0.909 118 T HN 1.224 nan 8.240 nan 0.000 0.501 119 G N 1.348 110.089 108.800 -0.098 0.000 2.212 119 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.266 119 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.266 119 G C 0.885 175.765 174.900 -0.033 0.000 0.978 119 G CA 0.423 45.493 45.100 -0.050 0.000 0.632 119 G HN 0.581 nan 8.290 nan 0.000 0.537 120 I N 0.755 121.300 120.570 -0.042 0.000 2.208 120 I HA 0.211 4.381 4.170 -0.000 0.000 0.245 120 I C 1.615 177.739 176.117 0.013 0.000 1.097 120 I CA 1.737 63.032 61.300 -0.008 0.000 1.363 120 I CB -0.306 37.694 38.000 -0.001 0.000 1.051 120 I HN 0.739 nan 8.210 nan 0.000 0.413 121 A N 0.280 123.106 122.820 0.011 0.000 2.564 121 A HA 0.405 4.725 4.320 -0.000 0.000 0.291 121 A C -0.976 176.622 177.584 0.024 0.000 1.102 121 A CA -0.174 51.884 52.037 0.035 0.000 0.660 121 A CB 0.618 19.658 19.000 0.067 0.000 1.283 121 A HN 0.200 nan 8.150 nan 0.000 0.430 122 D N -1.241 119.183 120.400 0.039 0.000 2.469 122 D HA 0.322 4.962 4.640 -0.000 0.000 0.213 122 D C 0.033 176.331 176.300 -0.005 0.000 1.135 122 D CA 0.621 54.633 54.000 0.020 0.000 0.834 122 D CB 0.739 41.557 40.800 0.029 0.000 1.009 122 D HN 0.365 nan 8.370 nan 0.000 0.507 123 T N 0.110 114.650 114.554 -0.023 0.000 3.032 123 T HA 0.707 5.057 4.350 -0.000 0.000 0.312 123 T C -1.329 173.255 174.700 -0.193 0.000 1.078 123 T CA -0.785 61.210 62.100 -0.175 0.000 1.028 123 T CB 1.889 70.530 68.868 -0.378 0.000 1.091 123 T HN 0.171 nan 8.240 nan 0.000 0.457 124 A N 3.045 125.770 122.820 -0.157 0.000 2.285 124 A HA 0.722 5.042 4.320 -0.000 0.000 0.310 124 A C -1.116 176.476 177.584 0.014 0.000 1.266 124 A CA -0.607 51.439 52.037 0.014 0.000 0.832 124 A CB 0.267 19.436 19.000 0.283 0.000 1.163 124 A HN 0.862 nan 8.150 nan 0.000 0.499 125 Y N 1.322 121.658 120.300 0.060 0.000 2.313 125 Y HA 0.494 5.044 4.550 -0.000 0.000 0.332 125 Y C -0.462 175.399 175.900 -0.064 0.000 1.071 125 Y CA -0.073 58.049 58.100 0.036 0.000 1.169 125 Y CB 1.216 39.519 38.460 -0.261 0.000 1.192 125 Y HN 0.597 nan 8.280 nan 0.000 0.487 126 F N 1.371 121.425 119.950 0.173 0.000 2.493 126 F HA 0.597 5.124 4.527 -0.000 0.000 0.329 126 F C 0.403 176.237 175.800 0.056 0.000 1.126 126 F CA -1.082 56.893 58.000 -0.041 0.000 0.937 126 F CB 2.095 40.850 39.000 -0.409 0.000 1.146 126 F HN 0.504 nan 8.300 nan 0.000 0.442 127 G N 2.021 110.909 108.800 0.147 0.000 2.574 127 G HA2 0.674 4.634 3.960 -0.000 0.000 0.306 127 G HA3 0.674 4.634 3.960 -0.000 0.000 0.306 127 G C -1.536 173.430 174.900 0.110 0.000 1.334 127 G CA -0.696 44.482 45.100 0.131 0.000 0.954 127 G HN 0.847 nan 8.290 nan 0.000 0.500 128 A N 2.870 125.710 122.820 0.034 0.000 2.342 128 A HA 0.831 5.151 4.320 -0.000 0.000 0.323 128 A C -0.298 177.235 177.584 -0.085 0.000 1.125 128 A CA -0.796 51.300 52.037 0.098 0.000 0.785 128 A CB 1.248 20.432 19.000 0.305 0.000 1.221 128 A HN 0.633 nan 8.150 nan 0.000 0.463 129 E N 1.665 121.878 120.200 0.022 0.000 2.207 129 E HA 0.512 4.861 4.350 -0.000 0.000 0.250 129 E C -0.647 175.967 176.600 0.024 0.000 0.890 129 E CA -0.569 55.800 56.400 -0.050 0.000 0.749 129 E CB 1.805 31.501 29.700 -0.006 0.000 1.193 129 E HN 0.686 nan 8.360 nan 0.000 0.423 130 A N 3.783 126.678 122.820 0.125 0.000 2.260 130 A HA 0.316 4.636 4.320 -0.000 0.000 0.314 130 A C -0.094 177.759 177.584 0.449 0.000 1.257 130 A CA -0.610 51.642 52.037 0.358 0.000 0.871 130 A CB 0.483 19.846 19.000 0.604 0.000 1.166 130 A HN 0.571 nan 8.150 nan 0.000 0.522 131 E N 0.872 121.189 120.200 0.195 0.000 2.319 131 E HA 0.605 4.955 4.350 -0.000 0.000 0.268 131 E C -0.803 175.756 176.600 -0.069 0.000 1.050 131 E CA -0.068 56.307 56.400 -0.042 0.000 0.878 131 E CB 1.176 30.778 29.700 -0.163 0.000 1.066 131 E HN 0.647 nan 8.360 nan 0.000 0.406 132 F N -1.224 118.478 119.950 -0.413 0.000 2.686 132 F HA 0.539 5.066 4.527 -0.000 0.000 0.311 132 F C -1.620 173.848 175.800 -0.553 0.000 1.128 132 F CA -1.253 56.359 58.000 -0.647 0.000 0.946 132 F CB 0.898 39.110 39.000 -1.313 0.000 1.336 132 F HN 0.273 nan 8.300 nan 0.000 0.457 133 Y N 1.588 121.782 120.300 -0.175 0.000 2.429 133 Y HA 0.694 5.244 4.550 -0.000 0.000 0.342 133 Y C -0.314 175.386 175.900 -0.334 0.000 1.004 133 Y CA -0.921 56.967 58.100 -0.353 0.000 1.075 133 Y CB 2.056 40.271 38.460 -0.409 0.000 1.214 133 Y HN 0.480 nan 8.280 nan 0.000 0.455 134 I N 4.602 124.956 120.570 -0.360 0.000 2.330 134 I HA 0.316 4.486 4.170 -0.000 0.000 0.289 134 I C -0.931 174.967 176.117 -0.364 0.000 1.001 134 I CA -0.192 60.938 61.300 -0.283 0.000 1.193 134 I CB 0.560 38.309 38.000 -0.418 0.000 1.345 134 I HN 0.423 nan 8.210 nan 0.000 0.461 135 F N 3.537 123.567 119.950 0.134 0.000 2.613 135 F HA 0.364 4.891 4.527 -0.000 0.000 0.342 135 F C 1.226 177.111 175.800 0.142 0.000 1.066 135 F CA -0.593 57.507 58.000 0.167 0.000 1.002 135 F CB 1.470 40.564 39.000 0.156 0.000 1.319 135 F HN 0.400 nan 8.300 nan 0.000 0.495 136 D N -0.613 120.015 120.400 0.379 0.000 2.380 136 D HA 0.069 4.709 4.640 -0.000 0.000 0.212 136 D C -0.084 176.301 176.300 0.142 0.000 1.021 136 D CA 0.818 54.939 54.000 0.202 0.000 0.884 136 D CB 0.713 41.612 40.800 0.166 0.000 1.001 136 D HN 0.400 nan 8.370 nan 0.000 0.506 137 S N -0.601 115.204 115.700 0.175 0.000 2.588 137 S HA 0.553 5.023 4.470 -0.000 0.000 0.269 137 S C -1.238 173.398 174.600 0.060 0.000 1.157 137 S CA -0.833 57.426 58.200 0.098 0.000 0.824 137 S CB 2.785 66.025 63.200 0.067 0.000 1.126 137 S HN -0.098 nan 8.310 nan 0.000 0.464 138 V N 1.425 121.373 119.914 0.057 0.000 2.817 138 V HA 0.851 4.971 4.120 -0.000 0.000 0.303 138 V C -1.261 174.863 176.094 0.050 0.000 1.151 138 V CA 0.517 62.849 62.300 0.055 0.000 0.929 138 V CB 1.667 33.550 31.823 0.101 0.000 1.030 138 V HN 1.819 nan 8.190 nan 0.000 0.427 139 S N 6.041 121.778 115.700 0.061 0.000 2.556 139 S HA 1.014 5.484 4.470 -0.000 0.000 0.271 139 S C -1.050 173.416 174.600 -0.223 0.000 1.135 139 S CA -0.554 57.584 58.200 -0.104 0.000 0.858 139 S CB 2.108 65.373 63.200 0.108 0.000 1.114 139 S HN 2.009 nan 8.310 nan 0.000 0.468 140 F N -1.347 118.314 119.950 -0.481 0.000 2.799 140 F HA 0.838 5.365 4.527 -0.000 0.000 0.316 140 F C -1.904 173.513 175.800 -0.639 0.000 1.155 140 F CA -0.809 56.589 58.000 -1.004 0.000 0.916 140 F CB 0.514 39.224 39.000 -0.484 0.000 1.294 140 F HN 0.847 nan 8.300 nan 0.000 0.447 141 D N -0.340 119.850 120.400 -0.350 0.000 2.710 141 D HA 0.550 5.190 4.640 -0.000 0.000 0.276 141 D C -1.848 174.467 176.300 0.025 0.000 1.267 141 D CA -0.532 53.451 54.000 -0.028 0.000 0.772 141 D CB 1.492 42.322 40.800 0.049 0.000 1.299 141 D HN 0.772 nan 8.370 nan 0.000 0.421 142 S N -0.192 115.539 115.700 0.053 0.000 2.779 142 S HA 0.689 5.159 4.470 -0.000 0.000 0.293 142 S C -1.034 173.593 174.600 0.044 0.000 1.150 142 S CA -0.655 57.571 58.200 0.042 0.000 1.057 142 S CB 0.437 63.653 63.200 0.026 0.000 1.021 142 S HN 0.504 nan 8.310 nan 0.000 0.485 143 R N 1.821 122.349 120.500 0.046 0.000 2.960 143 R HA 0.735 5.075 4.340 -0.000 0.000 0.249 143 R C 1.271 177.593 176.300 0.036 0.000 1.192 143 R CA -0.399 55.724 56.100 0.039 0.000 1.035 143 R CB 0.628 30.952 30.300 0.040 0.000 1.234 143 R HN 0.588 nan 8.270 nan 0.000 0.493 144 A N 0.984 123.824 122.820 0.033 0.000 1.902 144 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 144 A C 1.221 178.832 177.584 0.046 0.000 1.181 144 A CA 1.849 53.909 52.037 0.039 0.000 0.623 144 A CB -0.484 18.536 19.000 0.033 0.000 0.818 144 A HN 0.785 nan 8.150 nan 0.000 0.443 145 N N -0.871 117.846 118.700 0.028 0.000 2.203 145 N HA 0.319 5.059 4.740 -0.000 0.000 0.207 145 N C 0.362 175.848 175.510 -0.040 0.000 1.130 145 N CA 0.936 53.996 53.050 0.016 0.000 0.861 145 N CB 0.535 39.030 38.487 0.013 0.000 1.005 145 N HN 0.450 nan 8.380 nan 0.000 0.507 146 G N -1.193 107.587 108.800 -0.033 0.000 2.466 146 G HA2 0.455 4.414 3.960 -0.000 0.000 0.291 146 G HA3 0.455 4.414 3.960 -0.000 0.000 0.291 146 G C -2.106 172.795 174.900 0.001 0.000 1.460 146 G CA -0.410 44.647 45.100 -0.072 0.000 0.791 146 G HN 0.194 nan 8.290 nan 0.000 0.505 147 S N -1.237 114.474 115.700 0.017 0.000 2.552 147 S HA 0.868 5.338 4.470 -0.000 0.000 0.272 147 S C -1.539 173.161 174.600 0.167 0.000 1.150 147 S CA -0.322 57.928 58.200 0.083 0.000 0.849 147 S CB 1.190 64.407 63.200 0.029 0.000 1.113 147 S HN 1.999 nan 8.310 nan 0.000 0.458 148 F N 1.743 121.698 119.950 0.009 0.000 2.773 148 F HA 0.849 5.376 4.527 -0.000 0.000 0.314 148 F C -2.008 173.869 175.800 0.130 0.000 1.160 148 F CA -1.127 56.870 58.000 -0.005 0.000 0.920 148 F CB 0.780 39.738 39.000 -0.069 0.000 1.323 148 F HN 0.757 nan 8.300 nan 0.000 0.457 149 Y N 0.302 120.491 120.300 -0.185 0.000 2.581 149 Y HA 0.792 5.342 4.550 -0.000 0.000 0.337 149 Y C -1.819 174.102 175.900 0.034 0.000 1.108 149 Y CA -1.165 56.779 58.100 -0.262 0.000 1.033 149 Y CB 1.952 40.285 38.460 -0.212 0.000 1.318 149 Y HN 0.970 nan 8.280 nan 0.000 0.459 150 E N 2.445 122.700 120.200 0.093 0.000 2.415 150 E HA 0.541 4.891 4.350 -0.000 0.000 0.302 150 E C -2.144 174.437 176.600 -0.032 0.000 0.907 150 E CA -0.788 55.589 56.400 -0.038 0.000 0.798 150 E CB 1.829 31.576 29.700 0.080 0.000 1.315 150 E HN 1.073 nan 8.360 nan 0.000 0.396 151 V N 0.992 120.786 119.914 -0.200 0.000 2.630 151 V HA 0.888 5.008 4.120 -0.000 0.000 0.305 151 V C -0.507 175.423 176.094 -0.273 0.000 1.046 151 V CA -0.534 61.506 62.300 -0.434 0.000 0.934 151 V CB 1.857 33.038 31.823 -1.070 0.000 1.003 151 V HN 0.720 nan 8.190 nan 0.000 0.451 152 D N 1.337 121.720 120.400 -0.029 0.000 2.602 152 D HA 0.830 5.470 4.640 -0.000 0.000 0.236 152 D C -1.104 175.509 176.300 0.522 0.000 1.209 152 D CA 0.133 54.336 54.000 0.338 0.000 0.831 152 D CB 2.449 43.387 40.800 0.230 0.000 1.478 152 D HN 1.215 nan 8.370 nan 0.000 0.438 153 A N 2.292 125.435 122.820 0.539 0.000 2.459 153 A HA 0.445 4.765 4.320 -0.000 0.000 0.296 153 A C 0.987 178.641 177.584 0.117 0.000 1.039 153 A CA -0.572 51.679 52.037 0.356 0.000 0.698 153 A CB 0.639 19.885 19.000 0.410 0.000 1.261 153 A HN 0.561 nan 8.150 nan 0.000 0.405 154 I N 1.432 122.048 120.570 0.077 0.000 2.145 154 I HA -0.304 3.866 4.170 -0.000 0.000 0.244 154 I C 2.298 178.361 176.117 -0.091 0.000 1.075 154 I CA 2.327 63.621 61.300 -0.010 0.000 1.332 154 I CB 0.001 37.992 38.000 -0.015 0.000 1.033 154 I HN 0.751 nan 8.210 nan 0.000 0.410 155 S N 0.321 115.967 115.700 -0.090 0.000 2.660 155 S HA 0.203 4.673 4.470 -0.000 0.000 0.227 155 S C 0.956 175.408 174.600 -0.247 0.000 0.948 155 S CA -0.232 57.891 58.200 -0.128 0.000 0.948 155 S CB -0.749 62.390 63.200 -0.100 0.000 0.779 155 S HN 0.338 nan 8.310 nan 0.000 0.487 156 G N 1.795 110.271 108.800 -0.540 0.000 2.398 156 G HA2 0.209 4.169 3.960 -0.000 0.000 0.246 156 G HA3 0.209 4.169 3.960 -0.000 0.000 0.246 156 G C 0.868 175.035 174.900 -1.222 0.000 1.289 156 G CA -0.524 43.753 45.100 -1.372 0.000 0.869 156 G HN 0.671 nan 8.290 nan 0.000 0.543 157 W N 1.558 122.403 121.300 -0.758 0.000 2.480 157 W HA -0.065 4.595 4.660 -0.000 0.000 0.257 157 W C 1.061 177.471 176.519 -0.182 0.000 1.235 157 W CA 0.432 57.584 57.345 -0.321 0.000 1.218 157 W CB -0.711 28.693 29.460 -0.093 0.000 1.131 157 W HN 0.821 nan 8.180 nan 0.000 0.606 158 W N 1.349 122.473 121.300 -0.293 0.000 3.256 158 W HA 0.270 4.930 4.660 -0.000 0.000 0.269 158 W C 0.739 177.213 176.519 -0.076 0.000 1.310 158 W CA 0.070 57.288 57.345 -0.213 0.000 1.673 158 W CB -1.391 27.775 29.460 -0.489 0.000 1.115 158 W HN -0.301 nan 8.180 nan 0.000 0.686 159 N N 0.853 119.351 118.700 -0.336 0.000 2.238 159 N HA -0.027 4.713 4.740 -0.000 0.000 0.222 159 N C 1.524 176.982 175.510 -0.086 0.000 1.133 159 N CA 1.129 54.080 53.050 -0.164 0.000 0.854 159 N CB -0.032 38.301 38.487 -0.257 0.000 1.041 159 N HN 0.330 nan 8.380 nan 0.000 0.510 160 T N -3.167 111.360 114.554 -0.045 0.000 2.881 160 T HA -0.086 4.264 4.350 -0.000 0.000 0.270 160 T C 1.819 176.515 174.700 -0.007 0.000 1.068 160 T CA 1.326 63.412 62.100 -0.023 0.000 1.131 160 T CB -0.321 68.548 68.868 0.002 0.000 0.871 160 T HN 0.155 nan 8.240 nan 0.000 0.479 161 G N 0.851 109.658 108.800 0.012 0.000 2.985 161 G HA2 0.482 4.442 3.960 -0.000 0.000 0.209 161 G HA3 0.482 4.442 3.960 -0.000 0.000 0.209 161 G C 0.566 175.472 174.900 0.009 0.000 1.165 161 G CA -0.026 45.083 45.100 0.015 0.000 0.776 161 G HN 0.847 nan 8.290 nan 0.000 0.541 162 A N 0.514 123.335 122.820 0.002 0.000 2.545 162 A HA 0.548 4.868 4.320 -0.000 0.000 0.253 162 A C 1.791 179.375 177.584 -0.001 0.000 1.074 162 A CA 0.575 52.613 52.037 0.002 0.000 0.760 162 A CB 0.439 19.435 19.000 -0.006 0.000 1.005 162 A HN 0.697 nan 8.150 nan 0.000 0.506 163 A N 2.893 125.714 122.820 0.001 0.000 1.902 163 A HA 0.240 4.560 4.320 -0.000 0.000 0.217 163 A C 1.374 178.956 177.584 -0.003 0.000 1.181 163 A CA 2.043 54.080 52.037 -0.001 0.000 0.623 163 A CB -0.540 18.459 19.000 -0.001 0.000 0.818 163 A HN 1.649 nan 8.150 nan 0.000 0.443 164 T N -3.969 110.583 114.554 -0.003 0.000 2.843 164 T HA 0.539 4.889 4.350 -0.000 0.000 0.302 164 T C -0.844 173.853 174.700 -0.005 0.000 1.232 164 T CA -1.013 61.084 62.100 -0.005 0.000 1.009 164 T CB 1.578 70.443 68.868 -0.005 0.000 1.254 164 T HN 0.091 nan 8.240 nan 0.000 0.504 165 E N 0.174 120.370 120.200 -0.007 0.000 2.397 165 E HA 0.467 4.817 4.350 -0.000 0.000 0.254 165 E C 1.667 178.265 176.600 -0.003 0.000 1.231 165 E CA 0.120 56.516 56.400 -0.007 0.000 0.954 165 E CB 0.426 30.119 29.700 -0.012 0.000 1.024 165 E HN 0.850 nan 8.360 nan 0.000 0.481 166 A N 1.417 124.237 122.820 0.001 0.000 1.917 166 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 166 A C 1.542 179.124 177.584 -0.004 0.000 1.182 166 A CA 2.370 54.408 52.037 0.003 0.000 0.633 166 A CB -0.549 18.457 19.000 0.011 0.000 0.819 166 A HN 0.709 nan 8.150 nan 0.000 0.448 167 D N -1.697 118.699 120.400 -0.007 0.000 2.183 167 D HA -0.054 4.586 4.640 -0.000 0.000 0.205 167 D C 0.312 176.606 176.300 -0.010 0.000 0.962 167 D CA 0.751 54.745 54.000 -0.010 0.000 0.849 167 D CB -0.244 40.548 40.800 -0.013 0.000 0.978 167 D HN 0.340 nan 8.370 nan 0.000 0.488 168 N N -0.017 118.682 118.700 -0.002 0.000 2.500 168 N HA 0.169 4.909 4.740 -0.000 0.000 0.291 168 N C -0.369 175.147 175.510 0.010 0.000 1.092 168 N CA -0.453 52.596 53.050 -0.003 0.000 0.890 168 N CB 1.686 40.169 38.487 -0.007 0.000 1.466 168 N HN -0.090 nan 8.380 nan 0.000 0.507 169 R N 2.003 122.517 120.500 0.023 0.000 2.359 169 R HA 0.286 4.626 4.340 -0.000 0.000 0.231 169 R C 0.983 177.351 176.300 0.114 0.000 0.913 169 R CA 0.273 56.409 56.100 0.060 0.000 1.075 169 R CB 0.055 30.388 30.300 0.055 0.000 1.087 169 R HN 0.806 nan 8.270 nan 0.000 0.515 170 G N 0.842 109.677 108.800 0.059 0.000 2.562 170 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.250 170 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.250 170 G C -0.210 174.763 174.900 0.123 0.000 1.269 170 G CA -0.037 45.078 45.100 0.026 0.000 0.919 170 G HN 0.399 nan 8.290 nan 0.000 0.574 171 Y N -0.749 119.543 120.300 -0.013 0.000 4.177 171 Y HA -0.237 4.313 4.550 -0.000 0.000 0.227 171 Y C 1.974 177.855 175.900 -0.032 0.000 1.154 171 Y CA 1.741 59.837 58.100 -0.008 0.000 1.887 171 Y CB -1.543 36.908 38.460 -0.013 0.000 1.594 171 Y HN 0.596 nan 8.280 nan 0.000 0.668 172 K N -0.461 119.944 120.400 0.009 0.000 2.276 172 K HA 0.186 4.506 4.320 -0.000 0.000 0.198 172 K C 0.742 177.327 176.600 -0.025 0.000 1.052 172 K CA 0.711 56.985 56.287 -0.022 0.000 0.984 172 K CB 0.327 32.780 32.500 -0.079 0.000 0.836 172 K HN 0.127 nan 8.250 nan 0.000 0.490 173 V N 2.079 121.928 119.914 -0.108 0.000 2.814 173 V HA -0.012 4.108 4.120 -0.000 0.000 0.307 173 V C 0.320 176.184 176.094 -0.382 0.000 1.089 173 V CA -0.208 61.946 62.300 -0.244 0.000 1.212 173 V CB 0.074 31.643 31.823 -0.423 0.000 0.912 173 V HN 0.213 nan 8.190 nan 0.000 0.497 174 R N 2.493 122.773 120.500 -0.366 0.000 2.280 174 R HA 0.334 4.674 4.340 -0.000 0.000 0.326 174 R C -0.290 175.686 176.300 -0.541 0.000 1.080 174 R CA -0.470 55.378 56.100 -0.420 0.000 1.002 174 R CB 0.074 30.139 30.300 -0.393 0.000 1.136 174 R HN 0.955 nan 8.270 nan 0.000 0.509 175 H N 1.607 120.456 119.070 -0.369 0.000 2.607 175 H HA 0.162 4.718 4.556 -0.000 0.000 0.367 175 H C -0.005 175.081 175.328 -0.403 0.000 1.181 175 H CA -0.099 55.761 56.048 -0.312 0.000 1.402 175 H CB 0.903 30.538 29.762 -0.213 0.000 1.474 175 H HN 0.133 nan 8.280 nan 0.000 0.596 176 K N 1.197 121.576 120.400 -0.035 0.000 2.237 176 K HA 0.241 4.561 4.320 -0.000 0.000 0.270 176 K C 1.010 177.615 176.600 0.007 0.000 1.015 176 K CA 0.613 56.910 56.287 0.017 0.000 0.949 176 K CB 1.431 33.953 32.500 0.038 0.000 0.976 176 K HN 1.030 nan 8.250 nan 0.000 0.472 177 G N 0.729 109.568 108.800 0.065 0.000 2.561 177 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.203 177 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.203 177 G C 0.264 175.192 174.900 0.046 0.000 1.101 177 G CA -0.227 44.895 45.100 0.036 0.000 0.711 177 G HN 0.940 nan 8.290 nan 0.000 0.511 178 G N -1.322 107.484 108.800 0.009 0.000 2.761 178 G HA2 0.553 4.513 3.960 -0.000 0.000 0.296 178 G HA3 0.553 4.513 3.960 -0.000 0.000 0.296 178 G C -0.633 174.198 174.900 -0.115 0.000 1.416 178 G CA -0.278 44.824 45.100 0.004 0.000 1.105 178 G HN 0.408 nan 8.290 nan 0.000 0.565 179 Y N 1.081 121.150 120.300 -0.385 0.000 2.571 179 Y HA 0.314 4.864 4.550 -0.000 0.000 0.275 179 Y C 0.386 176.023 175.900 -0.439 0.000 1.179 179 Y CA -0.357 57.492 58.100 -0.418 0.000 1.242 179 Y CB 0.547 38.746 38.460 -0.434 0.000 1.126 179 Y HN 0.415 nan 8.280 nan 0.000 0.524 180 F N 0.864 120.881 119.950 0.112 0.000 2.761 180 F HA 0.344 4.871 4.527 -0.000 0.000 0.367 180 F C -2.061 173.764 175.800 0.041 0.000 1.386 180 F CA -3.316 54.723 58.000 0.066 0.000 1.177 180 F CB -0.658 38.371 39.000 0.049 0.000 1.092 180 F HN -0.078 nan 8.300 nan 0.000 0.517 181 P HA 0.177 nan 4.420 nan 0.000 0.269 181 P C 0.188 177.548 177.300 0.101 0.000 1.215 181 P CA 0.041 63.203 63.100 0.102 0.000 0.780 181 P CB 1.710 33.454 31.700 0.074 0.000 0.898 182 V N -0.819 119.137 119.914 0.071 0.000 3.385 182 V HA 0.555 4.675 4.120 -0.000 0.000 0.301 182 V C 0.562 176.671 176.094 0.025 0.000 1.082 182 V CA -0.755 61.572 62.300 0.045 0.000 1.085 182 V CB -0.549 31.289 31.823 0.026 0.000 1.152 182 V HN 0.795 nan 8.190 nan 0.000 0.465 183 A N 2.106 124.921 122.820 -0.007 0.000 2.466 183 A HA 0.466 4.786 4.320 -0.000 0.000 0.238 183 A C -0.623 176.895 177.584 -0.110 0.000 1.074 183 A CA -0.400 51.602 52.037 -0.058 0.000 0.774 183 A CB -0.583 18.376 19.000 -0.068 0.000 1.015 183 A HN 0.952 nan 8.150 nan 0.000 0.498 184 P HA 0.011 nan 4.420 nan 0.000 0.249 184 P C 0.269 177.472 177.300 -0.162 0.000 1.229 184 P CA 0.429 63.337 63.100 -0.321 0.000 0.788 184 P CB -0.010 31.305 31.700 -0.642 0.000 1.072 185 N N 0.429 119.141 118.700 0.020 0.000 2.166 185 N HA -0.110 4.630 4.740 -0.000 0.000 0.186 185 N C 0.708 176.270 175.510 0.086 0.000 1.019 185 N CA 0.967 54.115 53.050 0.164 0.000 0.856 185 N CB -0.456 38.146 38.487 0.193 0.000 0.993 185 N HN 0.132 nan 8.380 nan 0.000 0.426 186 D N 0.716 121.148 120.400 0.054 0.000 2.365 186 D HA 0.073 4.713 4.640 -0.000 0.000 0.237 186 D C -0.090 176.206 176.300 -0.007 0.000 1.190 186 D CA 0.072 54.114 54.000 0.070 0.000 0.867 186 D CB 0.448 41.294 40.800 0.076 0.000 1.050 186 D HN 0.189 nan 8.370 nan 0.000 0.491 187 Q N 2.933 122.689 119.800 -0.072 0.000 2.246 187 Q HA 0.022 4.362 4.340 -0.000 0.000 0.202 187 Q C -0.135 175.560 176.000 -0.509 0.000 0.883 187 Q CA 0.094 55.708 55.803 -0.315 0.000 0.952 187 Q CB 0.583 29.056 28.738 -0.442 0.000 1.078 187 Q HN 0.633 nan 8.270 nan 0.000 0.493 188 Y N -1.460 118.841 120.300 0.002 0.000 2.719 188 Y HA 0.109 4.659 4.550 -0.000 0.000 0.251 188 Y C 1.586 177.492 175.900 0.010 0.000 1.159 188 Y CA -0.303 57.801 58.100 0.006 0.000 1.166 188 Y CB 0.571 39.034 38.460 0.005 0.000 1.219 188 Y HN -0.136 nan 8.280 nan 0.000 0.551 189 V N 0.155 120.127 119.914 0.096 0.000 2.252 189 V HA -0.327 3.793 4.120 -0.000 0.000 0.249 189 V C 1.747 177.879 176.094 0.063 0.000 1.056 189 V CA 2.411 64.751 62.300 0.068 0.000 1.022 189 V CB -0.182 31.657 31.823 0.028 0.000 0.641 189 V HN 0.409 nan 8.190 nan 0.000 0.445 190 D N -0.464 119.962 120.400 0.044 0.000 2.144 190 D HA -0.115 4.525 4.640 -0.000 0.000 0.199 190 D C 2.117 178.455 176.300 0.064 0.000 0.984 190 D CA 0.952 54.977 54.000 0.041 0.000 0.834 190 D CB -0.176 40.636 40.800 0.020 0.000 0.955 190 D HN 0.325 nan 8.370 nan 0.000 0.465 191 L N 0.641 121.920 121.223 0.093 0.000 2.027 191 L HA -0.137 4.203 4.340 -0.000 0.000 0.206 191 L C 2.507 179.443 176.870 0.110 0.000 1.074 191 L CA 1.210 56.117 54.840 0.112 0.000 0.745 191 L CB -0.041 42.123 42.059 0.175 0.000 0.898 191 L HN -0.041 nan 8.230 nan 0.000 0.433 192 R N -0.277 120.298 120.500 0.126 0.000 2.096 192 R HA -0.182 4.158 4.340 -0.000 0.000 0.235 192 R C 1.753 178.108 176.300 0.092 0.000 1.127 192 R CA 1.596 57.767 56.100 0.118 0.000 0.968 192 R CB -0.318 30.046 30.300 0.106 0.000 0.861 192 R HN 0.442 nan 8.270 nan 0.000 0.440 193 D N 0.466 120.912 120.400 0.075 0.000 2.144 193 D HA -0.110 4.530 4.640 -0.000 0.000 0.200 193 D C 1.666 177.999 176.300 0.056 0.000 0.978 193 D CA 1.199 55.235 54.000 0.060 0.000 0.833 193 D CB 0.015 40.843 40.800 0.047 0.000 0.961 193 D HN 0.177 nan 8.370 nan 0.000 0.470 194 K N -0.157 120.278 120.400 0.059 0.000 2.057 194 K HA -0.021 4.299 4.320 -0.000 0.000 0.206 194 K C 2.230 178.865 176.600 0.058 0.000 1.050 194 K CA 0.809 57.130 56.287 0.057 0.000 0.935 194 K CB -0.054 32.485 32.500 0.065 0.000 0.715 194 K HN 0.140 nan 8.250 nan 0.000 0.439 195 M N 0.368 120.004 119.600 0.059 0.000 2.086 195 M HA -0.176 4.303 4.480 -0.000 0.000 0.261 195 M C 2.221 178.536 176.300 0.025 0.000 1.067 195 M CA 1.230 56.551 55.300 0.035 0.000 1.116 195 M CB -0.336 32.285 32.600 0.034 0.000 1.348 195 M HN 0.103 nan 8.290 nan 0.000 0.407 196 L N 0.190 121.444 121.223 0.051 0.000 2.046 196 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 196 L C 2.295 179.186 176.870 0.036 0.000 1.077 196 L CA 2.026 56.896 54.840 0.051 0.000 0.747 196 L CB -1.026 41.076 42.059 0.072 0.000 0.896 196 L HN 0.227 nan 8.230 nan 0.000 0.432 197 T N 0.028 114.604 114.554 0.036 0.000 2.746 197 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 197 T C 1.717 176.427 174.700 0.017 0.000 1.039 197 T CA 1.545 63.662 62.100 0.028 0.000 1.142 197 T CB -0.322 68.561 68.868 0.026 0.000 0.866 197 T HN 0.356 nan 8.240 nan 0.000 0.444 198 N N 1.124 119.830 118.700 0.010 0.000 2.188 198 N HA 0.055 4.795 4.740 -0.000 0.000 0.184 198 N C 1.859 177.373 175.510 0.006 0.000 1.018 198 N CA 0.737 53.780 53.050 -0.012 0.000 0.858 198 N CB -0.499 37.991 38.487 0.005 0.000 0.989 198 N HN 0.347 nan 8.380 nan 0.000 0.426 199 L N 0.505 121.716 121.223 -0.020 0.000 2.017 199 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 199 L C 2.140 179.103 176.870 0.155 0.000 1.073 199 L CA 0.887 55.689 54.840 -0.064 0.000 0.745 199 L CB -0.364 41.502 42.059 -0.321 0.000 0.894 199 L HN 0.098 nan 8.230 nan 0.000 0.432 200 I N 0.105 120.730 120.570 0.091 0.000 2.226 200 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 200 I C 1.951 178.113 176.117 0.075 0.000 1.100 200 I CA 1.104 62.464 61.300 0.100 0.000 1.374 200 I CB -0.365 37.674 38.000 0.065 0.000 1.057 200 I HN 0.351 nan 8.210 nan 0.000 0.413 201 N N -0.005 118.723 118.700 0.048 0.000 2.459 201 N HA -0.083 4.657 4.740 -0.000 0.000 0.181 201 N C 1.432 176.955 175.510 0.022 0.000 1.046 201 N CA 0.773 53.834 53.050 0.018 0.000 0.904 201 N CB -0.028 38.452 38.487 -0.011 0.000 0.964 201 N HN 0.089 nan 8.380 nan 0.000 0.444 202 S N -0.940 114.808 115.700 0.080 0.000 2.614 202 S HA 0.332 4.802 4.470 -0.000 0.000 0.230 202 S C 1.128 175.752 174.600 0.040 0.000 0.952 202 S CA 0.262 58.516 58.200 0.091 0.000 0.949 202 S CB -0.061 63.254 63.200 0.192 0.000 0.786 202 S HN 0.544 nan 8.310 nan 0.000 0.478 203 G N 0.868 109.676 108.800 0.013 0.000 2.176 203 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.253 203 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.253 203 G C 0.004 174.805 174.900 -0.165 0.000 0.979 203 G CA -0.409 44.632 45.100 -0.100 0.000 0.641 203 G HN 0.457 nan 8.290 nan 0.000 0.530 204 F N 1.171 121.053 119.950 -0.113 0.000 2.484 204 F HA 0.512 5.039 4.527 -0.000 0.000 0.360 204 F C 1.019 176.766 175.800 -0.088 0.000 1.101 204 F CA -0.573 57.338 58.000 -0.147 0.000 1.251 204 F CB 0.670 39.550 39.000 -0.200 0.000 1.132 204 F HN -0.097 nan 8.300 nan 0.000 0.570 205 I N 5.331 125.931 120.570 0.049 0.000 2.321 205 I HA 0.223 4.393 4.170 -0.000 0.000 0.291 205 I C -0.475 175.651 176.117 0.015 0.000 0.998 205 I CA -0.500 60.805 61.300 0.008 0.000 1.227 205 I CB 1.004 38.960 38.000 -0.074 0.000 1.368 205 I HN 0.304 nan 8.210 nan 0.000 0.466 206 L N 6.928 128.202 121.223 0.085 0.000 2.319 206 L HA 0.473 4.813 4.340 -0.000 0.000 0.281 206 L C 0.382 177.392 176.870 0.233 0.000 1.005 206 L CA -0.025 54.913 54.840 0.164 0.000 0.828 206 L CB 1.902 44.050 42.059 0.148 0.000 1.227 206 L HN 0.701 nan 8.230 nan 0.000 0.415 207 E N 1.828 122.283 120.200 0.425 0.000 4.369 207 E HA 0.295 4.645 4.350 -0.000 0.000 0.215 207 E C 0.559 177.142 176.600 -0.028 0.000 1.019 207 E CA -0.704 55.784 56.400 0.147 0.000 1.158 207 E CB 1.080 30.842 29.700 0.103 0.000 1.929 207 E HN 0.345 nan 8.360 nan 0.000 0.426 208 K N 0.450 120.765 120.400 -0.141 0.000 2.101 208 K HA -0.196 4.124 4.320 -0.000 0.000 0.232 208 K C 1.368 177.816 176.600 -0.253 0.000 0.906 208 K CA 1.706 57.882 56.287 -0.185 0.000 1.044 208 K CB -0.747 31.637 32.500 -0.192 0.000 0.641 208 K HN 0.424 nan 8.250 nan 0.000 0.636 209 G N 1.670 110.189 108.800 -0.469 0.000 3.782 209 G HA2 0.032 3.992 3.960 -0.000 0.000 0.288 209 G HA3 0.032 3.992 3.960 -0.000 0.000 0.288 209 G C -0.648 173.746 174.900 -0.844 0.000 1.300 209 G CA -0.251 44.569 45.100 -0.467 0.000 1.261 209 G HN 0.269 nan 8.290 nan 0.000 0.591 210 H N 0.822 119.665 119.070 -0.379 0.000 2.597 210 H HA 0.379 4.935 4.556 -0.000 0.000 0.303 210 H C -0.262 174.942 175.328 -0.206 0.000 1.057 210 H CA -0.424 55.434 56.048 -0.316 0.000 1.261 210 H CB 0.555 30.259 29.762 -0.096 0.000 1.397 210 H HN 0.498 nan 8.280 nan 0.000 0.461 211 H N 0.002 119.131 119.070 0.099 0.000 2.771 211 H HA 0.329 4.885 4.556 -0.000 0.000 0.367 211 H C -0.134 175.215 175.328 0.035 0.000 1.172 211 H CA -0.988 55.081 56.048 0.035 0.000 1.186 211 H CB 2.452 32.194 29.762 -0.033 0.000 1.790 211 H HN 0.487 nan 8.280 nan 0.000 0.556 212 E N 1.974 122.269 120.200 0.157 0.000 2.129 212 E HA 0.438 4.788 4.350 -0.000 0.000 0.268 212 E C -1.647 174.954 176.600 0.002 0.000 0.900 212 E CA -0.643 55.808 56.400 0.086 0.000 0.755 212 E CB 1.823 31.573 29.700 0.083 0.000 1.117 212 E HN 0.306 nan 8.360 nan 0.000 0.410 213 V N 3.150 123.030 119.914 -0.057 0.000 2.876 213 V HA 0.899 5.019 4.120 -0.000 0.000 0.312 213 V C -0.711 175.294 176.094 -0.148 0.000 1.085 213 V CA -0.085 62.107 62.300 -0.181 0.000 0.945 213 V CB 2.077 33.678 31.823 -0.370 0.000 1.017 213 V HN 0.730 nan 8.190 nan 0.000 0.428 214 G N 1.943 110.694 108.800 -0.083 0.000 2.682 214 G HA2 0.597 4.556 3.960 -0.000 0.000 0.300 214 G HA3 0.597 4.556 3.960 -0.000 0.000 0.300 214 G C -1.429 173.589 174.900 0.196 0.000 1.391 214 G CA -0.221 44.874 45.100 -0.007 0.000 0.990 214 G HN 1.031 nan 8.290 nan 0.000 0.501 215 S N 0.832 116.621 115.700 0.147 0.000 2.775 215 S HA 0.624 5.094 4.470 -0.000 0.000 0.277 215 S C 0.869 175.553 174.600 0.140 0.000 1.156 215 S CA 1.003 59.337 58.200 0.223 0.000 1.081 215 S CB 0.104 63.460 63.200 0.260 0.000 1.054 215 S HN 2.552 nan 8.310 nan 0.000 0.482 216 G N 4.351 113.262 108.800 0.186 0.000 2.591 216 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.298 216 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.298 216 G C 0.922 175.929 174.900 0.178 0.000 1.195 216 G CA 0.315 45.557 45.100 0.236 0.000 0.989 216 G HN 1.619 nan 8.290 nan 0.000 0.551 217 G N 0.254 109.115 108.800 0.101 0.000 2.880 217 G HA2 0.374 4.334 3.960 -0.000 0.000 0.209 217 G HA3 0.374 4.334 3.960 -0.000 0.000 0.209 217 G C 0.780 175.394 174.900 -0.476 0.000 1.157 217 G CA 1.285 46.209 45.100 -0.293 0.000 0.779 217 G HN 0.800 nan 8.290 nan 0.000 0.539 218 Q N 0.241 119.755 119.800 -0.477 0.000 2.299 218 Q HA 0.609 4.949 4.340 -0.000 0.000 0.246 218 Q C -0.476 175.125 176.000 -0.666 0.000 0.935 218 Q CA -0.283 54.982 55.803 -0.896 0.000 0.887 218 Q CB 1.243 29.383 28.738 -0.997 0.000 1.223 218 Q HN 0.206 nan 8.270 nan 0.000 0.439 219 A N 3.060 125.306 122.820 -0.957 0.000 2.602 219 A HA 0.694 5.014 4.320 -0.000 0.000 0.290 219 A C -1.671 175.338 177.584 -0.958 0.000 1.114 219 A CA -0.589 50.925 52.037 -0.872 0.000 0.683 219 A CB 2.151 20.632 19.000 -0.865 0.000 1.281 219 A HN 0.758 nan 8.150 nan 0.000 0.416 220 E N 0.197 120.134 120.200 -0.439 0.000 2.381 220 E HA 0.525 4.875 4.350 -0.000 0.000 0.286 220 E C -2.153 174.513 176.600 0.110 0.000 0.960 220 E CA -0.401 55.949 56.400 -0.083 0.000 0.793 220 E CB 1.490 31.145 29.700 -0.075 0.000 1.225 220 E HN 0.578 nan 8.360 nan 0.000 0.420 221 I N 4.792 125.566 120.570 0.339 0.000 2.476 221 I HA 0.262 4.432 4.170 -0.000 0.000 0.281 221 I C -0.300 175.947 176.117 0.216 0.000 1.040 221 I CA -0.996 60.479 61.300 0.292 0.000 1.094 221 I CB 1.208 39.434 38.000 0.377 0.000 1.219 221 I HN 0.397 nan 8.210 nan 0.000 0.450 222 N N 6.633 125.370 118.700 0.062 0.000 2.508 222 N HA 0.467 5.207 4.740 -0.000 0.000 0.285 222 N C -1.177 174.261 175.510 -0.119 0.000 1.144 222 N CA -0.279 52.685 53.050 -0.143 0.000 0.978 222 N CB 1.819 40.218 38.487 -0.147 0.000 1.180 222 N HN 0.510 nan 8.380 nan 0.000 0.484 223 Y N -2.689 117.456 120.300 -0.258 0.000 2.715 223 Y HA 0.402 4.952 4.550 -0.000 0.000 0.331 223 Y C 0.063 175.516 175.900 -0.746 0.000 1.197 223 Y CA -1.456 56.340 58.100 -0.506 0.000 1.079 223 Y CB 0.511 38.932 38.460 -0.064 0.000 1.298 223 Y HN 0.536 nan 8.280 nan 0.000 0.477 224 Q N 1.685 121.128 119.800 -0.596 0.000 2.330 224 Q HA 0.233 4.573 4.340 -0.000 0.000 0.279 224 Q C -0.432 175.445 176.000 -0.205 0.000 1.024 224 Q CA -0.515 55.052 55.803 -0.393 0.000 0.900 224 Q CB 0.384 28.910 28.738 -0.352 0.000 1.221 224 Q HN 0.589 nan 8.270 nan 0.000 0.396 225 F N 1.943 121.864 119.950 -0.049 0.000 2.579 225 F HA 0.334 4.861 4.527 -0.000 0.000 0.311 225 F C 0.113 175.945 175.800 0.055 0.000 1.272 225 F CA -0.533 57.469 58.000 0.004 0.000 1.335 225 F CB 0.277 39.247 39.000 -0.049 0.000 1.191 225 F HN 0.520 nan 8.300 nan 0.000 0.575 226 N N -1.638 117.295 118.700 0.387 0.000 3.046 226 N HA 0.225 4.965 4.740 -0.000 0.000 0.243 226 N C -1.740 174.117 175.510 0.579 0.000 1.452 226 N CA -0.258 53.004 53.050 0.353 0.000 0.882 226 N CB 2.009 40.632 38.487 0.225 0.000 1.425 226 N HN 0.863 nan 8.380 nan 0.000 0.517 227 S N 0.528 116.514 115.700 0.477 0.000 2.572 227 S HA 0.144 4.614 4.470 -0.000 0.000 0.279 227 S C 1.930 176.682 174.600 0.253 0.000 1.341 227 S CA -0.485 57.884 58.200 0.282 0.000 1.043 227 S CB 0.661 63.930 63.200 0.114 0.000 0.887 227 S HN 0.623 nan 8.310 nan 0.000 0.516 228 L N 1.438 122.801 121.223 0.234 0.000 2.056 228 L HA -0.273 4.067 4.340 -0.000 0.000 0.237 228 L C 2.454 179.408 176.870 0.140 0.000 1.106 228 L CA 2.407 57.326 54.840 0.131 0.000 0.829 228 L CB -0.553 41.536 42.059 0.050 0.000 0.924 228 L HN 0.819 nan 8.230 nan 0.000 0.447 229 L N -0.709 120.551 121.223 0.061 0.000 1.990 229 L HA -0.296 4.043 4.340 -0.000 0.000 0.213 229 L C 2.557 179.521 176.870 0.156 0.000 1.072 229 L CA 2.062 56.949 54.840 0.078 0.000 0.755 229 L CB -1.012 41.019 42.059 -0.047 0.000 0.889 229 L HN 0.399 nan 8.230 nan 0.000 0.432 230 H N -0.356 118.816 119.070 0.171 0.000 2.491 230 H HA 0.087 4.643 4.556 -0.000 0.000 0.290 230 H C 2.152 177.561 175.328 0.136 0.000 1.050 230 H CA 0.982 57.104 56.048 0.124 0.000 1.309 230 H CB -0.556 29.259 29.762 0.088 0.000 1.392 230 H HN 0.551 nan 8.280 nan 0.000 0.554 231 A N 0.821 123.839 122.820 0.330 0.000 1.929 231 A HA 0.022 4.342 4.320 -0.000 0.000 0.216 231 A C 2.644 180.467 177.584 0.398 0.000 1.176 231 A CA 1.366 53.640 52.037 0.396 0.000 0.628 231 A CB -0.635 18.639 19.000 0.456 0.000 0.816 231 A HN 0.406 nan 8.150 nan 0.000 0.444 232 A N -0.114 122.841 122.820 0.225 0.000 1.930 232 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 232 A C 1.773 179.132 177.584 -0.375 0.000 1.175 232 A CA 1.700 53.522 52.037 -0.358 0.000 0.627 232 A CB -0.458 18.097 19.000 -0.742 0.000 0.815 232 A HN 0.450 nan 8.150 nan 0.000 0.443 233 D N 0.173 120.555 120.400 -0.029 0.000 2.144 233 D HA -0.117 4.523 4.640 -0.000 0.000 0.200 233 D C 1.164 177.484 176.300 0.033 0.000 0.978 233 D CA 1.279 55.324 54.000 0.075 0.000 0.833 233 D CB -0.314 40.590 40.800 0.175 0.000 0.961 233 D HN 0.338 nan 8.370 nan 0.000 0.470 234 D N 0.126 120.562 120.400 0.060 0.000 2.144 234 D HA -0.132 4.508 4.640 -0.000 0.000 0.199 234 D C 1.953 178.406 176.300 0.255 0.000 0.984 234 D CA 0.540 54.575 54.000 0.059 0.000 0.834 234 D CB -0.185 40.647 40.800 0.053 0.000 0.955 234 D HN 0.124 nan 8.370 nan 0.000 0.465 235 M N 0.666 120.397 119.600 0.219 0.000 2.132 235 M HA -0.127 4.353 4.480 -0.000 0.000 0.263 235 M C 1.710 178.080 176.300 0.116 0.000 1.065 235 M CA 1.456 56.887 55.300 0.219 0.000 1.122 235 M CB -0.311 32.339 32.600 0.084 0.000 1.365 235 M HN -0.185 nan 8.290 nan 0.000 0.411 236 Q N -0.102 119.694 119.800 -0.006 0.000 2.124 236 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 236 Q C 2.344 178.385 176.000 0.067 0.000 0.977 236 Q CA 1.498 57.287 55.803 -0.024 0.000 0.850 236 Q CB -0.834 27.883 28.738 -0.036 0.000 0.901 236 Q HN 0.566 nan 8.270 nan 0.000 0.429 237 L N -0.248 121.062 121.223 0.145 0.000 2.056 237 L HA -0.212 4.128 4.340 -0.000 0.000 0.207 237 L C 2.428 179.483 176.870 0.310 0.000 1.078 237 L CA 1.444 56.430 54.840 0.242 0.000 0.749 237 L CB -0.427 41.792 42.059 0.267 0.000 0.901 237 L HN 0.219 nan 8.230 nan 0.000 0.433 238 Y N 1.022 121.418 120.300 0.160 0.000 2.097 238 Y HA -0.350 4.200 4.550 -0.000 0.000 0.282 238 Y C 2.604 178.462 175.900 -0.069 0.000 1.152 238 Y CA 2.079 60.132 58.100 -0.078 0.000 1.136 238 Y CB -0.080 38.368 38.460 -0.019 0.000 0.975 238 Y HN 0.048 nan 8.280 nan 0.000 0.498 239 K N -0.921 119.399 120.400 -0.133 0.000 2.063 239 K HA -0.261 4.059 4.320 -0.000 0.000 0.208 239 K C 1.975 178.453 176.600 -0.204 0.000 1.048 239 K CA 1.821 57.853 56.287 -0.425 0.000 0.928 239 K CB -0.637 31.505 32.500 -0.595 0.000 0.713 239 K HN 0.433 nan 8.250 nan 0.000 0.442 240 Y N 1.689 121.883 120.300 -0.176 0.000 2.145 240 Y HA -0.190 4.360 4.550 -0.000 0.000 0.286 240 Y C 1.850 177.690 175.900 -0.100 0.000 1.145 240 Y CA 1.339 59.362 58.100 -0.128 0.000 1.148 240 Y CB -0.158 38.271 38.460 -0.053 0.000 0.981 240 Y HN -0.054 nan 8.280 nan 0.000 0.507 241 I N -0.624 119.928 120.570 -0.029 0.000 2.315 241 I HA -0.295 3.875 4.170 -0.000 0.000 0.248 241 I C 2.016 178.020 176.117 -0.188 0.000 1.117 241 I CA 0.713 62.029 61.300 0.028 0.000 1.404 241 I CB -0.335 37.720 38.000 0.092 0.000 1.071 241 I HN 0.241 nan 8.210 nan 0.000 0.419 242 I N 1.075 121.425 120.570 -0.367 0.000 2.202 242 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 242 I C 2.436 178.314 176.117 -0.397 0.000 1.091 242 I CA 1.660 62.657 61.300 -0.505 0.000 1.368 242 I CB -1.165 36.293 38.000 -0.904 0.000 1.058 242 I HN 0.219 nan 8.210 nan 0.000 0.410 243 K N 0.726 120.932 120.400 -0.323 0.000 2.057 243 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 243 K C 1.761 178.174 176.600 -0.312 0.000 1.049 243 K CA 1.844 57.989 56.287 -0.237 0.000 0.931 243 K CB -0.225 32.164 32.500 -0.185 0.000 0.714 243 K HN 0.367 nan 8.250 nan 0.000 0.440 244 N N -0.568 117.741 118.700 -0.651 0.000 2.416 244 N HA -0.047 4.693 4.740 -0.000 0.000 0.177 244 N C 1.373 176.413 175.510 -0.783 0.000 1.036 244 N CA 0.915 53.392 53.050 -0.955 0.000 0.901 244 N CB 0.220 37.556 38.487 -1.918 0.000 0.976 244 N HN 0.048 nan 8.380 nan 0.000 0.444 245 T N 0.048 114.308 114.554 -0.491 0.000 2.777 245 T HA -0.036 4.314 4.350 -0.000 0.000 0.266 245 T C 2.029 176.703 174.700 -0.043 0.000 1.040 245 T CA 1.169 63.230 62.100 -0.066 0.000 1.141 245 T CB -0.300 68.600 68.868 0.054 0.000 0.868 245 T HN 0.302 nan 8.240 nan 0.000 0.444 246 A N 1.241 124.021 122.820 -0.068 0.000 1.877 246 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 246 A C 2.173 179.772 177.584 0.025 0.000 1.186 246 A CA 1.131 53.168 52.037 -0.000 0.000 0.620 246 A CB -1.086 17.917 19.000 0.005 0.000 0.822 246 A HN 0.698 nan 8.150 nan 0.000 0.443 247 W N 0.751 121.953 121.300 -0.163 0.000 2.338 247 W HA -0.194 4.466 4.660 -0.000 0.000 0.304 247 W C 1.958 178.419 176.519 -0.098 0.000 1.212 247 W CA 2.028 59.292 57.345 -0.135 0.000 1.264 247 W CB -0.257 29.080 29.460 -0.205 0.000 1.142 247 W HN 0.499 nan 8.180 nan 0.000 0.512 248 Q N -0.712 119.125 119.800 0.061 0.000 2.436 248 Q HA -0.086 4.253 4.340 -0.000 0.000 0.209 248 Q C 0.698 176.694 176.000 -0.006 0.000 0.965 248 Q CA 0.673 56.502 55.803 0.044 0.000 0.910 248 Q CB -0.165 28.640 28.738 0.110 0.000 0.980 248 Q HN 0.280 nan 8.270 nan 0.000 0.491 249 N N -0.552 118.131 118.700 -0.028 0.000 2.401 249 N HA 0.099 4.839 4.740 -0.000 0.000 0.264 249 N C 0.165 175.639 175.510 -0.059 0.000 1.238 249 N CA 0.485 53.522 53.050 -0.022 0.000 0.889 249 N CB 1.536 40.035 38.487 0.019 0.000 1.196 249 N HN 0.257 nan 8.380 nan 0.000 0.511 250 G N 1.157 109.870 108.800 -0.146 0.000 2.153 250 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.252 250 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.252 250 G C 0.225 175.031 174.900 -0.156 0.000 0.994 250 G CA 0.612 45.601 45.100 -0.184 0.000 0.698 250 G HN 0.197 nan 8.290 nan 0.000 0.521 251 K N -0.871 119.451 120.400 -0.129 0.000 2.331 251 K HA 0.844 5.164 4.320 -0.000 0.000 0.238 251 K C -0.410 176.179 176.600 -0.020 0.000 1.058 251 K CA -0.241 56.031 56.287 -0.024 0.000 0.871 251 K CB 1.524 34.067 32.500 0.072 0.000 1.292 251 K HN 0.269 nan 8.250 nan 0.000 0.470 252 T N -0.153 114.474 114.554 0.123 0.000 3.011 252 T HA 0.424 4.774 4.350 -0.000 0.000 0.303 252 T C -1.315 173.543 174.700 0.263 0.000 0.997 252 T CA -0.547 61.704 62.100 0.252 0.000 1.007 252 T CB 0.849 69.885 68.868 0.281 0.000 1.017 252 T HN 0.134 nan 8.240 nan 0.000 0.443 253 V N 4.084 124.126 119.914 0.213 0.000 2.612 253 V HA 0.794 4.914 4.120 -0.000 0.000 0.301 253 V C 0.515 176.730 176.094 0.201 0.000 1.046 253 V CA -0.520 61.868 62.300 0.146 0.000 0.946 253 V CB 1.927 33.724 31.823 -0.043 0.000 1.003 253 V HN 0.988 nan 8.190 nan 0.000 0.459 254 T N 3.106 117.787 114.554 0.211 0.000 2.881 254 T HA 0.523 4.873 4.350 -0.000 0.000 0.290 254 T C -0.316 174.479 174.700 0.159 0.000 1.000 254 T CA -0.252 61.996 62.100 0.247 0.000 0.978 254 T CB 0.710 69.759 68.868 0.301 0.000 0.997 254 T HN 0.377 nan 8.240 nan 0.000 0.443 255 F N 3.818 123.874 119.950 0.176 0.000 2.664 255 F HA 0.347 4.874 4.527 -0.000 0.000 0.303 255 F C 1.341 177.233 175.800 0.153 0.000 1.092 255 F CA -0.669 57.442 58.000 0.184 0.000 1.305 255 F CB 0.251 39.333 39.000 0.136 0.000 1.054 255 F HN 0.531 nan 8.300 nan 0.000 0.565 256 M N -0.052 119.702 119.600 0.258 0.000 2.249 256 M HA 0.186 4.666 4.480 -0.000 0.000 0.340 256 M C -1.995 174.395 176.300 0.150 0.000 1.166 256 M CA -1.261 54.134 55.300 0.159 0.000 1.115 256 M CB 0.283 32.928 32.600 0.074 0.000 1.606 256 M HN -0.217 nan 8.290 nan 0.000 0.448 257 P HA -0.133 nan 4.420 nan 0.000 0.216 257 P C -0.239 177.102 177.300 0.067 0.000 1.153 257 P CA 1.769 64.914 63.100 0.074 0.000 0.858 257 P CB 0.121 31.833 31.700 0.020 0.000 0.789 258 K N -1.474 118.950 120.400 0.039 0.000 2.814 258 K HA 0.205 4.525 4.320 -0.000 0.000 0.205 258 K C -2.240 174.347 176.600 -0.021 0.000 1.093 258 K CA -1.663 54.637 56.287 0.022 0.000 1.035 258 K CB 0.548 33.060 32.500 0.021 0.000 1.220 258 K HN -0.084 nan 8.250 nan 0.000 0.576 259 P HA -0.001 nan 4.420 nan 0.000 0.226 259 P C -0.308 176.931 177.300 -0.102 0.000 1.161 259 P CA 0.363 63.408 63.100 -0.091 0.000 0.804 259 P CB 0.713 32.419 31.700 0.011 0.000 0.829 260 L N -0.043 121.125 121.223 -0.091 0.000 2.333 260 L HA 0.421 4.761 4.340 -0.000 0.000 0.280 260 L C -0.257 176.685 176.870 0.120 0.000 1.004 260 L CA -1.308 53.517 54.840 -0.025 0.000 0.820 260 L CB 1.625 43.646 42.059 -0.064 0.000 1.247 260 L HN -0.188 nan 8.230 nan 0.000 0.416 261 F N 2.983 122.953 119.950 0.032 0.000 2.421 261 F HA 0.566 5.093 4.527 -0.000 0.000 0.358 261 F C 0.949 176.861 175.800 0.186 0.000 1.115 261 F CA -0.105 57.946 58.000 0.086 0.000 1.160 261 F CB 0.769 39.814 39.000 0.074 0.000 1.123 261 F HN 0.665 nan 8.300 nan 0.000 0.508 262 G N 3.474 112.098 108.800 -0.294 0.000 2.134 262 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.209 262 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.209 262 G C -0.694 174.344 174.900 0.230 0.000 0.993 262 G CA -0.015 45.014 45.100 -0.119 0.000 0.669 262 G HN 0.787 nan 8.290 nan 0.000 0.519 263 D N -0.442 120.070 120.400 0.187 0.000 2.583 263 D HA 0.288 4.928 4.640 -0.000 0.000 0.248 263 D C -0.221 175.978 176.300 -0.169 0.000 1.209 263 D CA -0.615 53.512 54.000 0.213 0.000 0.848 263 D CB 0.961 42.048 40.800 0.478 0.000 1.431 263 D HN 0.067 nan 8.370 nan 0.000 0.436 264 N N 0.110 118.727 118.700 -0.138 0.000 2.356 264 N HA 0.137 4.877 4.740 -0.000 0.000 0.252 264 N C 0.265 175.731 175.510 -0.073 0.000 1.241 264 N CA 0.303 53.172 53.050 -0.301 0.000 0.861 264 N CB 0.509 38.959 38.487 -0.062 0.000 1.075 264 N HN 0.384 nan 8.380 nan 0.000 0.461 265 G N 1.214 109.913 108.800 -0.169 0.000 2.580 265 G HA2 0.251 4.211 3.960 -0.000 0.000 0.278 265 G HA3 0.251 4.211 3.960 -0.000 0.000 0.278 265 G C -0.943 173.988 174.900 0.052 0.000 1.212 265 G CA -0.424 44.673 45.100 -0.005 0.000 0.939 265 G HN 0.520 nan 8.290 nan 0.000 0.513 266 S N -0.816 114.936 115.700 0.087 0.000 2.456 266 S HA 0.679 5.149 4.470 -0.000 0.000 0.316 266 S C 0.424 175.053 174.600 0.048 0.000 1.089 266 S CA -0.333 57.897 58.200 0.050 0.000 1.101 266 S CB 1.418 64.678 63.200 0.099 0.000 0.995 266 S HN 0.970 nan 8.310 nan 0.000 0.468 267 G N 1.441 110.235 108.800 -0.010 0.000 2.735 267 G HA2 0.704 4.664 3.960 -0.000 0.000 0.301 267 G HA3 0.704 4.664 3.960 -0.000 0.000 0.301 267 G C -1.098 173.785 174.900 -0.028 0.000 1.279 267 G CA -0.768 44.326 45.100 -0.009 0.000 1.019 267 G HN 0.608 nan 8.290 nan 0.000 0.497 268 M N 1.542 121.164 119.600 0.036 0.000 1.980 268 M HA 0.327 4.807 4.480 -0.000 0.000 0.282 268 M C -1.055 175.346 176.300 0.169 0.000 0.878 268 M CA -0.497 54.863 55.300 0.099 0.000 0.900 268 M CB 0.320 33.039 32.600 0.199 0.000 1.577 268 M HN 0.688 nan 8.290 nan 0.000 0.396 269 H N 2.714 121.846 119.070 0.102 0.000 2.899 269 H HA 0.195 4.751 4.556 -0.000 0.000 0.303 269 H C -0.582 174.819 175.328 0.121 0.000 1.042 269 H CA -0.519 55.569 56.048 0.066 0.000 1.479 269 H CB 0.487 30.292 29.762 0.072 0.000 1.493 269 H HN 0.617 nan 8.280 nan 0.000 0.534 270 C N 5.353 124.781 119.300 0.213 0.000 2.271 270 C HA 0.173 4.633 4.460 -0.000 0.000 0.323 270 C C 0.354 175.361 174.990 0.027 0.000 1.245 270 C CA -0.875 58.259 59.018 0.193 0.000 1.548 270 C CB -0.701 27.215 27.740 0.295 0.000 2.214 270 C HN 0.823 nan 8.230 nan 0.000 0.477 271 H N 2.657 121.718 119.070 -0.015 0.000 2.580 271 H HA 0.350 4.906 4.556 -0.000 0.000 0.322 271 H C -0.313 174.836 175.328 -0.299 0.000 1.082 271 H CA 0.234 56.221 56.048 -0.102 0.000 1.383 271 H CB 1.155 30.877 29.762 -0.066 0.000 1.450 271 H HN 0.677 nan 8.280 nan 0.000 0.505 272 Q N 1.347 120.962 119.800 -0.308 0.000 2.423 272 Q HA 0.508 4.848 4.340 -0.000 0.000 0.278 272 Q C -0.995 174.757 176.000 -0.413 0.000 1.097 272 Q CA -1.009 54.436 55.803 -0.597 0.000 0.809 272 Q CB 3.029 31.284 28.738 -0.806 0.000 1.391 272 Q HN 0.730 nan 8.270 nan 0.000 0.428 273 S N 0.783 116.283 115.700 -0.334 0.000 2.556 273 S HA 0.547 5.017 4.470 -0.000 0.000 0.280 273 S C -1.698 172.943 174.600 0.068 0.000 1.141 273 S CA -0.830 57.294 58.200 -0.127 0.000 0.883 273 S CB 0.679 63.926 63.200 0.077 0.000 1.103 273 S HN 0.522 nan 8.310 nan 0.000 0.453 274 L N 2.216 123.487 121.223 0.080 0.000 2.322 274 L HA 0.733 5.072 4.340 -0.000 0.000 0.279 274 L C -1.024 176.019 176.870 0.288 0.000 1.036 274 L CA -0.535 54.410 54.840 0.174 0.000 0.807 274 L CB 1.123 43.239 42.059 0.096 0.000 1.226 274 L HN 0.730 nan 8.230 nan 0.000 0.433 275 W N 1.891 123.170 121.300 -0.035 0.000 2.962 275 W HA 0.653 5.312 4.660 -0.000 0.000 0.341 275 W C -0.495 176.021 176.519 -0.004 0.000 1.155 275 W CA -0.784 56.568 57.345 0.012 0.000 1.165 275 W CB 1.707 31.224 29.460 0.095 0.000 1.435 275 W HN 0.204 nan 8.180 nan 0.000 0.546 276 K N 1.678 122.206 120.400 0.212 0.000 2.553 276 K HA 0.195 4.515 4.320 -0.000 0.000 0.250 276 K C -0.848 175.828 176.600 0.127 0.000 0.953 276 K CA -0.373 55.990 56.287 0.127 0.000 0.800 276 K CB 1.241 33.776 32.500 0.058 0.000 1.243 276 K HN 0.580 nan 8.250 nan 0.000 0.435 277 D N 3.024 123.496 120.400 0.120 0.000 2.751 277 D HA -0.195 4.445 4.640 -0.000 0.000 0.233 277 D C 0.577 176.968 176.300 0.152 0.000 1.149 277 D CA 1.847 55.912 54.000 0.108 0.000 0.682 277 D CB -1.104 39.736 40.800 0.068 0.000 1.068 277 D HN 1.113 nan 8.370 nan 0.000 0.429 278 G N -1.442 107.506 108.800 0.246 0.000 2.148 278 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.254 278 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.254 278 G C 0.305 175.458 174.900 0.422 0.000 0.981 278 G CA 0.736 46.043 45.100 0.345 0.000 0.670 278 G HN 1.259 nan 8.290 nan 0.000 0.528 279 A N 0.273 123.248 122.820 0.258 0.000 2.374 279 A HA 0.921 5.241 4.320 -0.000 0.000 0.317 279 A C -2.386 174.905 177.584 -0.487 0.000 1.094 279 A CA -1.482 50.514 52.037 -0.070 0.000 0.765 279 A CB 2.235 21.195 19.000 -0.065 0.000 1.268 279 A HN 0.151 nan 8.150 nan 0.000 0.438 280 P HA 0.236 nan 4.420 nan 0.000 0.275 280 P C -0.433 176.522 177.300 -0.575 0.000 1.228 280 P CA -0.003 62.279 63.100 -1.363 0.000 0.786 280 P CB 1.077 32.058 31.700 -1.198 0.000 0.927 281 L N 1.816 122.779 121.223 -0.434 0.000 2.858 281 L HA 0.229 4.569 4.340 -0.000 0.000 0.251 281 L C 2.009 178.795 176.870 -0.140 0.000 1.149 281 L CA 0.699 55.421 54.840 -0.197 0.000 0.955 281 L CB -0.460 41.534 42.059 -0.109 0.000 1.289 281 L HN 0.257 nan 8.230 nan 0.000 0.542 282 M N -1.716 117.787 119.600 -0.161 0.000 2.510 282 M HA 0.101 4.581 4.480 -0.000 0.000 0.256 282 M C 0.330 176.609 176.300 -0.036 0.000 1.132 282 M CA 0.398 55.638 55.300 -0.099 0.000 1.105 282 M CB -0.288 32.251 32.600 -0.102 0.000 1.375 282 M HN 0.059 nan 8.290 nan 0.000 0.477 283 Y N 1.517 121.719 120.300 -0.163 0.000 2.307 283 Y HA 0.338 4.887 4.550 -0.000 0.000 0.324 283 Y C -0.631 175.207 175.900 -0.103 0.000 1.238 283 Y CA -0.361 57.662 58.100 -0.128 0.000 1.280 283 Y CB 0.772 39.150 38.460 -0.137 0.000 1.248 283 Y HN 0.042 nan 8.280 nan 0.000 0.508 284 D N 3.489 123.334 120.400 -0.926 0.000 2.301 284 D HA 0.079 4.719 4.640 -0.000 0.000 0.203 284 D C -0.110 175.711 176.300 -0.798 0.000 1.300 284 D CA -0.287 53.324 54.000 -0.647 0.000 0.899 284 D CB 0.672 41.289 40.800 -0.305 0.000 1.597 284 D HN 0.782 nan 8.370 nan 0.000 0.538 285 E N 0.518 120.298 120.200 -0.700 0.000 2.130 285 E HA -0.159 4.191 4.350 -0.000 0.000 0.196 285 E C 1.213 177.682 176.600 -0.219 0.000 0.998 285 E CA 1.666 57.841 56.400 -0.375 0.000 0.806 285 E CB 0.010 29.647 29.700 -0.105 0.000 0.738 285 E HN 0.572 nan 8.360 nan 0.000 0.459 286 T N -1.080 113.368 114.554 -0.177 0.000 3.658 286 T HA -0.089 4.261 4.350 -0.000 0.000 0.250 286 T C -0.185 174.463 174.700 -0.088 0.000 1.060 286 T CA -0.243 61.795 62.100 -0.104 0.000 0.962 286 T CB -0.744 68.078 68.868 -0.076 0.000 1.075 286 T HN 0.105 nan 8.240 nan 0.000 0.610 287 Y N 1.331 121.605 120.300 -0.043 0.000 2.320 287 Y HA 0.485 5.035 4.550 -0.000 0.000 0.334 287 Y C 0.837 176.731 175.900 -0.009 0.000 1.055 287 Y CA -0.758 57.328 58.100 -0.024 0.000 1.143 287 Y CB 0.664 39.120 38.460 -0.007 0.000 1.193 287 Y HN 0.433 nan 8.280 nan 0.000 0.477 288 A N 3.819 126.169 122.820 -0.785 0.000 2.847 288 A HA -0.127 4.193 4.320 -0.000 0.000 0.263 288 A C 1.553 178.982 177.584 -0.258 0.000 1.391 288 A CA 1.427 53.098 52.037 -0.610 0.000 0.866 288 A CB -2.409 16.136 19.000 -0.758 0.000 1.057 288 A HN 2.547 nan 8.150 nan 0.000 0.673 289 G N -2.553 106.108 108.800 -0.230 0.000 2.176 289 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.252 289 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.252 289 G C -0.034 174.697 174.900 -0.282 0.000 1.024 289 G CA 0.528 45.456 45.100 -0.288 0.000 0.755 289 G HN 1.488 nan 8.290 nan 0.000 0.507 290 L N 1.429 122.550 121.223 -0.171 0.000 2.312 290 L HA 0.568 4.908 4.340 -0.000 0.000 0.281 290 L C 1.351 178.140 176.870 -0.136 0.000 1.070 290 L CA -0.285 54.490 54.840 -0.109 0.000 0.805 290 L CB 1.524 43.578 42.059 -0.008 0.000 1.174 290 L HN 0.404 nan 8.230 nan 0.000 0.434 291 S N 0.274 115.893 115.700 -0.135 0.000 2.634 291 S HA 0.128 4.598 4.470 -0.000 0.000 0.261 291 S C 0.480 174.996 174.600 -0.140 0.000 1.271 291 S CA -0.606 57.515 58.200 -0.131 0.000 0.985 291 S CB 1.096 64.233 63.200 -0.105 0.000 0.968 291 S HN 0.609 nan 8.310 nan 0.000 0.568 292 D N 0.890 121.203 120.400 -0.144 0.000 2.144 292 D HA -0.005 4.635 4.640 -0.000 0.000 0.200 292 D C 1.983 178.121 176.300 -0.270 0.000 0.978 292 D CA 1.671 55.520 54.000 -0.253 0.000 0.833 292 D CB -0.816 39.907 40.800 -0.128 0.000 0.961 292 D HN 0.668 nan 8.370 nan 0.000 0.470 293 T N 0.225 114.740 114.554 -0.065 0.000 2.708 293 T HA -0.151 4.199 4.350 -0.000 0.000 0.266 293 T C 2.016 176.737 174.700 0.035 0.000 1.037 293 T CA 1.569 63.694 62.100 0.042 0.000 1.146 293 T CB -0.407 68.483 68.868 0.036 0.000 0.865 293 T HN 0.198 nan 8.240 nan 0.000 0.435 294 A N 1.518 124.311 122.820 -0.046 0.000 1.902 294 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 294 A C 2.319 179.861 177.584 -0.071 0.000 1.181 294 A CA 1.639 53.635 52.037 -0.068 0.000 0.623 294 A CB -0.580 18.359 19.000 -0.102 0.000 0.818 294 A HN 0.375 nan 8.150 nan 0.000 0.443 295 R N -1.429 118.979 120.500 -0.153 0.000 2.096 295 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 295 R C 2.011 178.211 176.300 -0.166 0.000 1.127 295 R CA 1.545 57.509 56.100 -0.228 0.000 0.968 295 R CB -0.352 29.796 30.300 -0.255 0.000 0.861 295 R HN 0.648 nan 8.270 nan 0.000 0.440 296 H N -1.197 117.856 119.070 -0.028 0.000 2.423 296 H HA -0.143 4.413 4.556 -0.000 0.000 0.297 296 H C 1.591 176.922 175.328 0.005 0.000 1.075 296 H CA 1.297 57.331 56.048 -0.023 0.000 1.342 296 H CB -0.540 29.219 29.762 -0.006 0.000 1.395 296 H HN 0.330 nan 8.280 nan 0.000 0.530 297 Y N 1.093 121.408 120.300 0.025 0.000 2.145 297 Y HA -0.184 4.366 4.550 -0.000 0.000 0.286 297 Y C 2.499 178.352 175.900 -0.080 0.000 1.145 297 Y CA 1.263 59.354 58.100 -0.015 0.000 1.148 297 Y CB -0.311 38.130 38.460 -0.032 0.000 0.981 297 Y HN 0.007 nan 8.280 nan 0.000 0.507 298 I N -0.322 120.319 120.570 0.118 0.000 2.286 298 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 298 I C 2.603 178.656 176.117 -0.106 0.000 1.115 298 I CA 1.349 62.611 61.300 -0.064 0.000 1.392 298 I CB -0.941 36.861 38.000 -0.330 0.000 1.065 298 I HN 0.379 nan 8.210 nan 0.000 0.418 299 G N 0.536 109.285 108.800 -0.085 0.000 2.422 299 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.218 299 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.218 299 G C 1.696 176.562 174.900 -0.056 0.000 1.146 299 G CA 0.821 45.884 45.100 -0.061 0.000 0.769 299 G HN 0.497 nan 8.290 nan 0.000 0.547 300 G N 0.823 109.588 108.800 -0.060 0.000 2.402 300 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.216 300 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.216 300 G C 1.798 176.647 174.900 -0.084 0.000 1.162 300 G CA 0.628 45.693 45.100 -0.059 0.000 0.777 300 G HN 0.408 nan 8.290 nan 0.000 0.539 301 L N 0.003 121.142 121.223 -0.140 0.000 2.012 301 L HA -0.054 4.286 4.340 -0.000 0.000 0.210 301 L C 2.936 179.714 176.870 -0.153 0.000 1.073 301 L CA 0.835 55.536 54.840 -0.231 0.000 0.748 301 L CB -0.451 41.391 42.059 -0.362 0.000 0.891 301 L HN 0.184 nan 8.230 nan 0.000 0.431 302 L N -1.238 119.937 121.223 -0.079 0.000 2.093 302 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 302 L C 2.676 179.537 176.870 -0.016 0.000 1.085 302 L CA 1.096 55.935 54.840 -0.003 0.000 0.755 302 L CB -0.754 41.323 42.059 0.030 0.000 0.904 302 L HN 0.340 nan 8.230 nan 0.000 0.435 303 H N -0.569 118.393 119.070 -0.179 0.000 2.357 303 H HA -0.124 4.432 4.556 -0.000 0.000 0.301 303 H C 2.102 177.222 175.328 -0.347 0.000 1.082 303 H CA 1.634 57.509 56.048 -0.288 0.000 1.342 303 H CB 0.085 29.584 29.762 -0.438 0.000 1.389 303 H HN 0.251 nan 8.280 nan 0.000 0.511 304 H N -0.405 118.436 119.070 -0.381 0.000 2.548 304 H HA 0.285 4.841 4.556 -0.000 0.000 0.265 304 H C 2.145 177.362 175.328 -0.186 0.000 0.969 304 H CA 0.628 56.389 56.048 -0.479 0.000 1.155 304 H CB -0.158 29.133 29.762 -0.786 0.000 1.394 304 H HN 0.524 nan 8.280 nan 0.000 0.570 305 A N 2.200 125.029 122.820 0.016 0.000 1.915 305 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 305 A C -0.109 177.578 177.584 0.172 0.000 1.198 305 A CA 1.600 53.729 52.037 0.152 0.000 0.647 305 A CB -1.369 17.744 19.000 0.188 0.000 0.825 305 A HN 0.298 nan 8.150 nan 0.000 0.456 306 P HA -0.156 nan 4.420 nan 0.000 0.217 306 P C 1.798 179.185 177.300 0.145 0.000 1.148 306 P CA 2.069 65.235 63.100 0.111 0.000 0.828 306 P CB -0.068 31.663 31.700 0.051 0.000 0.783 307 S N -2.085 113.715 115.700 0.167 0.000 2.499 307 S HA 0.067 4.537 4.470 -0.000 0.000 0.225 307 S C 1.880 176.650 174.600 0.283 0.000 1.050 307 S CA -0.129 58.203 58.200 0.220 0.000 0.928 307 S CB -1.353 62.013 63.200 0.276 0.000 0.803 307 S HN 0.015 nan 8.310 nan 0.000 0.506 308 L N 0.622 122.037 121.223 0.321 0.000 2.079 308 L HA -0.047 4.293 4.340 -0.000 0.000 0.210 308 L C 2.032 179.131 176.870 0.383 0.000 1.081 308 L CA 1.254 56.319 54.840 0.375 0.000 0.752 308 L CB -0.435 41.818 42.059 0.323 0.000 0.896 308 L HN 0.322 nan 8.230 nan 0.000 0.433 309 L N -0.143 121.284 121.223 0.340 0.000 2.353 309 L HA -0.137 4.203 4.340 -0.000 0.000 0.220 309 L C 2.612 179.663 176.870 0.302 0.000 1.133 309 L CA 1.526 56.561 54.840 0.326 0.000 0.798 309 L CB -1.020 41.231 42.059 0.320 0.000 0.922 309 L HN 0.224 nan 8.230 nan 0.000 0.445 310 A N -1.938 121.022 122.820 0.234 0.000 2.067 310 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 310 A C 1.922 179.566 177.584 0.100 0.000 1.158 310 A CA 1.360 53.480 52.037 0.138 0.000 0.661 310 A CB -0.539 18.454 19.000 -0.011 0.000 0.801 310 A HN 0.413 nan 8.150 nan 0.000 0.452 311 F N -2.885 117.235 119.950 0.282 0.000 2.712 311 F HA 0.112 4.639 4.527 -0.000 0.000 0.297 311 F C 2.438 178.375 175.800 0.228 0.000 1.114 311 F CA 0.830 58.936 58.000 0.176 0.000 1.305 311 F CB 0.292 39.250 39.000 -0.070 0.000 1.086 311 F HN 0.067 nan 8.300 nan 0.000 0.599 312 T N -0.623 114.178 114.554 0.412 0.000 3.035 312 T HA 0.105 4.454 4.350 -0.000 0.000 0.259 312 T C 0.646 175.481 174.700 0.225 0.000 1.078 312 T CA 0.890 63.194 62.100 0.342 0.000 1.132 312 T CB -0.060 69.058 68.868 0.416 0.000 0.900 312 T HN 0.047 nan 8.240 nan 0.000 0.480 313 N N 1.342 120.163 118.700 0.201 0.000 2.711 313 N HA 0.171 4.911 4.740 -0.000 0.000 0.263 313 N C -2.634 172.974 175.510 0.163 0.000 1.667 313 N CA -0.710 52.382 53.050 0.070 0.000 0.785 313 N CB 1.981 40.398 38.487 -0.116 0.000 1.231 313 N HN 0.273 nan 8.380 nan 0.000 0.503 314 P HA -0.011 nan 4.420 nan 0.000 0.249 314 P C 0.220 177.612 177.300 0.152 0.000 1.241 314 P CA 0.586 63.842 63.100 0.261 0.000 0.781 314 P CB 0.038 31.988 31.700 0.417 0.000 1.088 315 T N -4.872 109.772 114.554 0.149 0.000 2.930 315 T HA 0.352 4.702 4.350 -0.000 0.000 0.290 315 T C 1.154 175.972 174.700 0.196 0.000 1.052 315 T CA -0.698 61.471 62.100 0.114 0.000 1.017 315 T CB 1.456 70.362 68.868 0.064 0.000 1.137 315 T HN -0.290 nan 8.240 nan 0.000 0.511 316 V N 1.608 121.602 119.914 0.133 0.000 2.407 316 V HA -0.142 3.978 4.120 -0.000 0.000 0.248 316 V C 2.813 179.010 176.094 0.171 0.000 1.055 316 V CA 2.071 64.468 62.300 0.162 0.000 1.049 316 V CB -0.976 30.879 31.823 0.053 0.000 0.662 316 V HN 1.003 nan 8.190 nan 0.000 0.455 317 N N -0.068 118.675 118.700 0.072 0.000 2.381 317 N HA -0.143 4.597 4.740 -0.000 0.000 0.182 317 N C 1.897 177.416 175.510 0.014 0.000 1.025 317 N CA 1.260 54.326 53.050 0.026 0.000 0.888 317 N CB 0.092 38.564 38.487 -0.026 0.000 0.965 317 N HN 0.431 nan 8.380 nan 0.000 0.438 318 S N -0.089 115.595 115.700 -0.026 0.000 2.400 318 S HA -0.134 4.336 4.470 -0.000 0.000 0.232 318 S C 0.967 175.334 174.600 -0.388 0.000 1.025 318 S CA 1.039 59.099 58.200 -0.233 0.000 0.993 318 S CB -0.313 62.646 63.200 -0.401 0.000 0.808 318 S HN 0.482 nan 8.310 nan 0.000 0.478 319 Y N 1.024 121.351 120.300 0.045 0.000 2.502 319 Y HA 0.195 4.745 4.550 -0.000 0.000 0.295 319 Y C 1.869 177.798 175.900 0.048 0.000 1.193 319 Y CA 0.111 58.239 58.100 0.047 0.000 1.295 319 Y CB 0.121 38.606 38.460 0.042 0.000 1.059 319 Y HN 0.039 nan 8.280 nan 0.000 0.514 320 K N -0.091 120.370 120.400 0.103 0.000 2.334 320 K HA 0.095 4.415 4.320 -0.000 0.000 0.195 320 K C 1.887 178.531 176.600 0.073 0.000 1.045 320 K CA 0.309 56.655 56.287 0.098 0.000 1.004 320 K CB 0.261 32.805 32.500 0.075 0.000 0.837 320 K HN 0.330 nan 8.250 nan 0.000 0.510 321 R N 0.363 120.876 120.500 0.023 0.000 2.087 321 R HA 0.080 4.420 4.340 -0.000 0.000 0.216 321 R C 0.193 176.504 176.300 0.018 0.000 1.114 321 R CA 0.241 56.342 56.100 0.001 0.000 1.002 321 R CB 0.145 30.430 30.300 -0.025 0.000 0.903 321 R HN -0.105 nan 8.270 nan 0.000 0.445 322 L N 2.423 123.640 121.223 -0.009 0.000 2.384 322 L HA 0.274 4.614 4.340 -0.000 0.000 0.258 322 L C -0.833 176.099 176.870 0.104 0.000 1.266 322 L CA 0.371 55.226 54.840 0.024 0.000 1.162 322 L CB 0.474 42.505 42.059 -0.047 0.000 1.375 322 L HN -0.007 nan 8.230 nan 0.000 0.420 323 V N 3.250 123.225 119.914 0.102 0.000 3.048 323 V HA 0.530 4.650 4.120 -0.000 0.000 0.303 323 V C -2.308 173.846 176.094 0.100 0.000 1.214 323 V CA -1.809 60.560 62.300 0.115 0.000 0.984 323 V CB 2.976 34.877 31.823 0.130 0.000 1.054 323 V HN 0.324 nan 8.190 nan 0.000 0.430 324 P HA 0.413 nan 4.420 nan 0.000 0.258 324 P C 0.283 177.607 177.300 0.040 0.000 1.187 324 P CA 1.436 64.566 63.100 0.049 0.000 0.767 324 P CB 0.336 32.066 31.700 0.049 0.000 0.770 325 G N 2.297 111.094 108.800 -0.006 0.000 2.307 325 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.077 325 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.077 325 G C -0.553 174.277 174.900 -0.116 0.000 0.867 325 G CA -0.530 44.541 45.100 -0.048 0.000 1.246 325 G HN 0.275 nan 8.290 nan 0.000 0.489 326 Y N 3.136 123.382 120.300 -0.090 0.000 2.627 326 Y HA 0.315 4.865 4.550 -0.000 0.000 0.360 326 Y C 0.904 176.750 175.900 -0.091 0.000 1.194 326 Y CA 1.043 59.086 58.100 -0.094 0.000 1.283 326 Y CB -1.129 37.297 38.460 -0.057 0.000 1.229 326 Y HN 0.477 nan 8.280 nan 0.000 0.476 327 E N -1.295 118.887 120.200 -0.030 0.000 2.257 327 E HA -0.198 4.152 4.350 -0.000 0.000 0.217 327 E C 0.042 176.655 176.600 0.023 0.000 1.248 327 E CA 0.073 56.445 56.400 -0.046 0.000 0.691 327 E CB -1.115 28.559 29.700 -0.043 0.000 1.185 327 E HN 0.505 nan 8.360 nan 0.000 0.377 328 A N 1.319 124.162 122.820 0.039 0.000 2.450 328 A HA 0.357 4.677 4.320 -0.000 0.000 0.255 328 A C -1.961 175.645 177.584 0.037 0.000 1.096 328 A CA -1.039 51.030 52.037 0.053 0.000 0.778 328 A CB 0.180 19.219 19.000 0.065 0.000 1.031 328 A HN -0.029 nan 8.150 nan 0.000 0.494 329 P HA 0.053 nan 4.420 nan 0.000 0.238 329 P C 0.400 177.723 177.300 0.038 0.000 1.729 329 P CA 0.420 63.531 63.100 0.019 0.000 1.055 329 P CB -0.475 31.211 31.700 -0.023 0.000 1.980 330 I N -3.569 117.036 120.570 0.058 0.000 4.139 330 I HA 0.251 4.421 4.170 -0.000 0.000 0.335 330 I C 0.064 176.236 176.117 0.092 0.000 1.327 330 I CA -0.142 61.207 61.300 0.081 0.000 1.112 330 I CB 0.038 38.087 38.000 0.082 0.000 1.058 330 I HN -0.124 nan 8.210 nan 0.000 0.396 331 N N 3.470 122.220 118.700 0.084 0.000 2.406 331 N HA 0.304 5.044 4.740 -0.000 0.000 0.251 331 N C -0.166 175.411 175.510 0.112 0.000 1.069 331 N CA -0.087 53.016 53.050 0.088 0.000 0.947 331 N CB 2.007 40.537 38.487 0.072 0.000 1.111 331 N HN 0.320 nan 8.380 nan 0.000 0.497 332 L N 3.048 124.339 121.223 0.114 0.000 2.544 332 L HA 0.061 4.401 4.340 -0.000 0.000 0.240 332 L C 0.248 177.195 176.870 0.129 0.000 1.421 332 L CA -0.257 54.660 54.840 0.129 0.000 1.206 332 L CB -0.850 41.274 42.059 0.109 0.000 1.463 332 L HN 0.267 nan 8.230 nan 0.000 0.437 333 V N -2.109 117.895 119.914 0.149 0.000 3.188 333 V HA 0.547 4.667 4.120 -0.000 0.000 0.305 333 V C -0.795 175.446 176.094 0.245 0.000 1.232 333 V CA -1.142 61.264 62.300 0.176 0.000 1.043 333 V CB 1.729 33.612 31.823 0.100 0.000 1.068 333 V HN 0.298 nan 8.190 nan 0.000 0.439 334 Y N 0.421 120.758 120.300 0.061 0.000 2.496 334 Y HA 0.937 5.487 4.550 -0.000 0.000 0.331 334 Y C 0.147 176.109 175.900 0.104 0.000 1.140 334 Y CA -0.030 58.122 58.100 0.087 0.000 1.166 334 Y CB 1.926 40.445 38.460 0.100 0.000 1.249 334 Y HN 1.117 nan 8.280 nan 0.000 0.479 335 S N 0.437 116.215 115.700 0.131 0.000 2.636 335 S HA 0.253 4.723 4.470 -0.000 0.000 0.266 335 S C -0.640 174.018 174.600 0.097 0.000 1.147 335 S CA -0.724 57.515 58.200 0.065 0.000 0.815 335 S CB 1.798 65.022 63.200 0.040 0.000 1.119 335 S HN 0.900 nan 8.310 nan 0.000 0.470 336 Q N -0.270 119.575 119.800 0.075 0.000 2.322 336 Q HA 0.319 4.659 4.340 -0.000 0.000 0.250 336 Q C 1.543 177.561 176.000 0.030 0.000 0.853 336 Q CA -0.395 55.426 55.803 0.030 0.000 0.951 336 Q CB 0.314 29.041 28.738 -0.018 0.000 1.114 336 Q HN 0.372 nan 8.270 nan 0.000 0.523 337 R N 0.934 121.457 120.500 0.038 0.000 2.056 337 R HA 0.139 4.479 4.340 -0.000 0.000 0.215 337 R C 0.326 176.646 176.300 0.033 0.000 1.205 337 R CA 0.401 56.521 56.100 0.033 0.000 1.020 337 R CB -0.815 29.505 30.300 0.034 0.000 0.911 337 R HN 0.149 nan 8.270 nan 0.000 0.451 338 N N 1.872 120.592 118.700 0.034 0.000 2.411 338 N HA -0.030 4.710 4.740 -0.000 0.000 0.265 338 N C 0.709 176.233 175.510 0.024 0.000 1.266 338 N CA 0.194 53.263 53.050 0.033 0.000 0.889 338 N CB 0.546 39.055 38.487 0.036 0.000 1.069 338 N HN 0.063 nan 8.380 nan 0.000 0.476 339 R N 0.560 121.070 120.500 0.017 0.000 2.300 339 R HA 0.014 4.354 4.340 -0.000 0.000 0.199 339 R C 1.026 177.325 176.300 -0.002 0.000 0.920 339 R CA 0.332 56.431 56.100 -0.001 0.000 1.046 339 R CB 0.256 30.562 30.300 0.010 0.000 0.984 339 R HN 0.577 nan 8.270 nan 0.000 0.493 340 S N -0.679 115.028 115.700 0.012 0.000 2.605 340 S HA 0.270 4.740 4.470 -0.000 0.000 0.217 340 S C 0.632 175.253 174.600 0.035 0.000 0.958 340 S CA -0.477 57.733 58.200 0.016 0.000 0.919 340 S CB 0.612 63.815 63.200 0.005 0.000 0.780 340 S HN 0.171 nan 8.310 nan 0.000 0.507 341 A N 0.264 123.108 122.820 0.040 0.000 2.309 341 A HA 0.527 4.847 4.320 -0.000 0.000 0.298 341 A C 1.306 178.943 177.584 0.088 0.000 1.165 341 A CA -0.662 51.419 52.037 0.073 0.000 0.821 341 A CB 0.049 19.098 19.000 0.081 0.000 1.102 341 A HN 0.432 nan 8.150 nan 0.000 0.500 342 C N 1.423 120.809 119.300 0.142 0.000 2.401 342 C HA -0.003 4.457 4.460 -0.000 0.000 0.276 342 C C 1.108 176.276 174.990 0.297 0.000 1.233 342 C CA 0.808 59.957 59.018 0.217 0.000 1.753 342 C CB -0.901 27.046 27.740 0.346 0.000 2.029 342 C HN 0.558 nan 8.230 nan 0.000 0.478 343 V N 0.816 120.888 119.914 0.265 0.000 2.495 343 V HA 0.471 4.591 4.120 -0.000 0.000 0.298 343 V C -0.149 176.047 176.094 0.170 0.000 1.031 343 V CA -0.446 61.998 62.300 0.239 0.000 0.871 343 V CB 1.557 33.511 31.823 0.219 0.000 0.988 343 V HN 0.358 nan 8.190 nan 0.000 0.432 344 R N 3.602 124.155 120.500 0.088 0.000 2.621 344 R HA 0.689 5.029 4.340 -0.000 0.000 0.292 344 R C -1.722 174.606 176.300 0.046 0.000 0.969 344 R CA -0.814 55.322 56.100 0.060 0.000 0.887 344 R CB 1.723 32.018 30.300 -0.009 0.000 1.180 344 R HN 0.604 nan 8.270 nan 0.000 0.450 345 I N 6.125 126.738 120.570 0.071 0.000 2.306 345 I HA 0.307 4.477 4.170 -0.000 0.000 0.288 345 I C -2.119 174.012 176.117 0.024 0.000 1.036 345 I CA -2.484 58.843 61.300 0.045 0.000 1.221 345 I CB 1.435 39.466 38.000 0.051 0.000 1.385 345 I HN 0.459 nan 8.210 nan 0.000 0.472 346 P HA 0.106 nan 4.420 nan 0.000 0.265 346 P C -0.169 177.148 177.300 0.027 0.000 1.193 346 P CA 0.022 63.156 63.100 0.057 0.000 0.765 346 P CB 0.399 32.168 31.700 0.114 0.000 0.823 347 I N 3.184 123.765 120.570 0.020 0.000 2.389 347 I HA 0.015 4.185 4.170 -0.000 0.000 0.295 347 I C 1.242 177.364 176.117 0.008 0.000 1.117 347 I CA 0.555 61.857 61.300 0.004 0.000 1.317 347 I CB 0.080 38.082 38.000 0.002 0.000 1.431 347 I HN 0.446 nan 8.210 nan 0.000 0.521 348 T N 1.074 115.631 114.554 0.005 0.000 3.040 348 T HA 0.480 4.830 4.350 -0.000 0.000 0.266 348 T C 0.906 175.596 174.700 -0.017 0.000 1.005 348 T CA 0.057 62.153 62.100 -0.006 0.000 0.906 348 T CB 0.628 69.490 68.868 -0.010 0.000 1.082 348 T HN 0.825 nan 8.240 nan 0.000 0.531 349 G N 2.348 111.147 108.800 -0.001 0.000 2.499 349 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.232 349 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.232 349 G C -0.042 174.864 174.900 0.011 0.000 1.251 349 G CA -0.262 44.837 45.100 -0.001 0.000 0.917 349 G HN 1.355 nan 8.290 nan 0.000 0.580 350 S N 1.776 117.454 115.700 -0.036 0.000 2.642 350 S HA 0.697 5.167 4.470 -0.000 0.000 0.309 350 S C -1.333 173.021 174.600 -0.410 0.000 1.125 350 S CA -0.058 58.090 58.200 -0.087 0.000 1.055 350 S CB 2.259 65.451 63.200 -0.014 0.000 1.157 350 S HN 0.765 nan 8.310 nan 0.000 0.513 351 P HA 0.237 nan 4.420 nan 0.000 0.411 351 P C 0.666 177.776 177.300 -0.316 0.000 1.133 351 P CA -0.057 62.641 63.100 -0.669 0.000 1.549 351 P CB 0.575 31.989 31.700 -0.477 0.000 1.380 352 K N 0.496 120.772 120.400 -0.206 0.000 2.365 352 K HA 0.170 4.490 4.320 -0.000 0.000 0.199 352 K C 1.777 178.430 176.600 0.089 0.000 1.045 352 K CA 1.195 57.482 56.287 -0.001 0.000 0.962 352 K CB -0.146 32.449 32.500 0.158 0.000 0.759 352 K HN 0.035 nan 8.250 nan 0.000 0.469 353 A N 1.112 123.913 122.820 -0.031 0.000 2.252 353 A HA 0.036 4.356 4.320 -0.000 0.000 0.213 353 A C 0.625 178.198 177.584 -0.018 0.000 1.188 353 A CA -0.065 51.959 52.037 -0.021 0.000 0.863 353 A CB 0.165 19.140 19.000 -0.042 0.000 0.893 353 A HN -0.040 nan 8.150 nan 0.000 0.495 354 K N 2.097 122.483 120.400 -0.023 0.000 2.416 354 K HA 0.273 4.593 4.320 -0.000 0.000 0.283 354 K C 0.256 176.858 176.600 0.003 0.000 1.037 354 K CA 0.214 56.515 56.287 0.022 0.000 0.995 354 K CB 0.019 32.589 32.500 0.116 0.000 0.938 354 K HN 0.645 nan 8.250 nan 0.000 0.475 355 R N 2.609 123.107 120.500 -0.003 0.000 2.728 355 R HA 0.481 4.821 4.340 -0.000 0.000 0.274 355 R C -1.498 174.775 176.300 -0.044 0.000 1.030 355 R CA -1.120 54.956 56.100 -0.039 0.000 0.876 355 R CB 0.188 30.478 30.300 -0.017 0.000 1.259 355 R HN 0.345 nan 8.270 nan 0.000 0.468 356 L N -1.615 119.540 121.223 -0.115 0.000 2.334 356 L HA 0.661 5.001 4.340 -0.000 0.000 0.273 356 L C -0.463 176.323 176.870 -0.140 0.000 1.013 356 L CA -0.525 54.255 54.840 -0.100 0.000 0.816 356 L CB 1.829 43.811 42.059 -0.129 0.000 1.278 356 L HN 0.817 nan 8.230 nan 0.000 0.431 357 E N 2.681 122.794 120.200 -0.146 0.000 2.145 357 E HA 0.284 4.634 4.350 -0.000 0.000 0.262 357 E C -1.755 174.829 176.600 -0.027 0.000 0.883 357 E CA -0.567 55.654 56.400 -0.297 0.000 0.748 357 E CB 1.015 30.361 29.700 -0.590 0.000 1.140 357 E HN 0.747 nan 8.360 nan 0.000 0.417 358 F N 5.320 125.200 119.950 -0.118 0.000 2.404 358 F HA 0.268 4.795 4.527 -0.000 0.000 0.359 358 F C 1.047 176.854 175.800 0.012 0.000 1.134 358 F CA -0.486 57.515 58.000 0.002 0.000 1.160 358 F CB 0.475 39.532 39.000 0.095 0.000 1.186 358 F HN 0.561 nan 8.300 nan 0.000 0.526 359 R N 1.847 122.268 120.500 -0.131 0.000 2.210 359 R HA -0.037 4.303 4.340 -0.000 0.000 0.203 359 R C 2.038 178.230 176.300 -0.180 0.000 1.010 359 R CA 0.776 56.753 56.100 -0.204 0.000 1.008 359 R CB -0.003 30.123 30.300 -0.291 0.000 0.923 359 R HN 0.527 nan 8.270 nan 0.000 0.469 360 S N 1.098 116.495 115.700 -0.505 0.000 2.382 360 S HA -0.006 4.464 4.470 -0.000 0.000 0.228 360 S C -1.736 172.694 174.600 -0.284 0.000 1.027 360 S CA 0.619 58.570 58.200 -0.415 0.000 0.991 360 S CB -0.743 62.136 63.200 -0.534 0.000 0.823 360 S HN 0.189 nan 8.310 nan 0.000 0.469 361 P HA 0.159 nan 4.420 nan 0.000 0.270 361 P C -0.590 176.732 177.300 0.037 0.000 1.227 361 P CA 0.154 63.225 63.100 -0.048 0.000 0.788 361 P CB 0.347 32.098 31.700 0.085 0.000 0.926 362 D N -2.449 117.999 120.400 0.079 0.000 2.592 362 D HA 0.333 4.973 4.640 -0.000 0.000 0.263 362 D C -0.674 175.716 176.300 0.149 0.000 1.132 362 D CA -0.765 53.295 54.000 0.100 0.000 0.996 362 D CB 0.255 41.090 40.800 0.058 0.000 1.442 362 D HN 0.120 nan 8.370 nan 0.000 0.486 363 S N -1.241 114.571 115.700 0.187 0.000 2.552 363 S HA 0.181 4.651 4.470 -0.000 0.000 0.246 363 S C 0.805 175.493 174.600 0.146 0.000 1.019 363 S CA -0.162 58.142 58.200 0.175 0.000 1.045 363 S CB -0.750 62.584 63.200 0.223 0.000 0.784 363 S HN 0.525 nan 8.310 nan 0.000 0.453 364 S N -0.052 115.731 115.700 0.138 0.000 2.631 364 S HA 0.443 4.912 4.470 -0.000 0.000 0.217 364 S C 0.929 175.600 174.600 0.119 0.000 0.958 364 S CA 0.066 58.338 58.200 0.120 0.000 0.920 364 S CB 0.167 63.426 63.200 0.098 0.000 0.776 364 S HN 0.610 nan 8.310 nan 0.000 0.517 365 G N 1.159 110.040 108.800 0.135 0.000 3.340 365 G HA2 0.385 4.345 3.960 -0.000 0.000 0.176 365 G HA3 0.385 4.345 3.960 -0.000 0.000 0.176 365 G C -1.246 173.743 174.900 0.148 0.000 1.103 365 G CA -0.631 44.584 45.100 0.192 0.000 0.779 365 G HN 0.278 nan 8.290 nan 0.000 0.673 366 N N 1.446 120.267 118.700 0.202 0.000 2.476 366 N HA 0.336 5.076 4.740 -0.000 0.000 0.257 366 N C -1.598 173.864 175.510 -0.080 0.000 0.970 366 N CA -1.947 51.165 53.050 0.102 0.000 0.938 366 N CB 2.626 41.240 38.487 0.212 0.000 1.144 366 N HN 0.005 nan 8.380 nan 0.000 0.500 367 P HA -0.114 nan 4.420 nan 0.000 0.220 367 P C 0.797 177.548 177.300 -0.915 0.000 1.148 367 P CA 1.165 63.782 63.100 -0.806 0.000 0.803 367 P CB 0.204 31.330 31.700 -0.956 0.000 0.782 368 Y N 0.212 120.277 120.300 -0.392 0.000 2.163 368 Y HA -0.106 4.444 4.550 -0.000 0.000 0.288 368 Y C 2.766 178.513 175.900 -0.255 0.000 1.136 368 Y CA 0.866 58.791 58.100 -0.291 0.000 1.147 368 Y CB -1.201 37.144 38.460 -0.192 0.000 0.987 368 Y HN -0.208 nan 8.280 nan 0.000 0.509 369 L N -0.897 120.282 121.223 -0.072 0.000 2.109 369 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 369 L C 2.693 179.532 176.870 -0.052 0.000 1.086 369 L CA 0.847 55.591 54.840 -0.161 0.000 0.760 369 L CB -0.874 41.040 42.059 -0.242 0.000 0.910 369 L HN 0.222 nan 8.230 nan 0.000 0.437 370 A N 0.372 123.202 122.820 0.017 0.000 1.858 370 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 370 A C 2.199 179.975 177.584 0.321 0.000 1.190 370 A CA 1.371 53.525 52.037 0.195 0.000 0.617 370 A CB -0.898 18.224 19.000 0.203 0.000 0.827 370 A HN 0.318 nan 8.150 nan 0.000 0.443 371 F N 0.366 120.283 119.950 -0.054 0.000 2.134 371 F HA -0.190 4.337 4.527 -0.000 0.000 0.299 371 F C 2.926 178.609 175.800 -0.194 0.000 1.097 371 F CA 0.874 58.682 58.000 -0.320 0.000 1.264 371 F CB -0.268 38.279 39.000 -0.755 0.000 1.001 371 F HN 0.191 nan 8.300 nan 0.000 0.479 372 S N 0.414 116.172 115.700 0.096 0.000 2.356 372 S HA -0.199 4.271 4.470 -0.000 0.000 0.223 372 S C 2.241 176.967 174.600 0.210 0.000 1.032 372 S CA 1.081 59.356 58.200 0.126 0.000 1.005 372 S CB -0.552 62.666 63.200 0.030 0.000 0.867 372 S HN 0.388 nan 8.310 nan 0.000 0.449 373 A N 1.292 124.203 122.820 0.152 0.000 1.933 373 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 373 A C 2.141 179.810 177.584 0.143 0.000 1.175 373 A CA 1.430 53.443 52.037 -0.039 0.000 0.628 373 A CB -0.590 18.318 19.000 -0.153 0.000 0.814 373 A HN 0.474 nan 8.150 nan 0.000 0.444 374 M N -0.932 118.827 119.600 0.265 0.000 2.132 374 M HA -0.067 4.413 4.480 -0.000 0.000 0.263 374 M C 2.242 178.693 176.300 0.252 0.000 1.065 374 M CA 1.264 56.748 55.300 0.306 0.000 1.122 374 M CB -0.322 32.598 32.600 0.533 0.000 1.365 374 M HN 0.467 nan 8.290 nan 0.000 0.411 375 L N 0.172 121.610 121.223 0.357 0.000 2.017 375 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 375 L C 2.464 179.396 176.870 0.104 0.000 1.073 375 L CA 1.414 56.438 54.840 0.307 0.000 0.745 375 L CB -0.223 42.057 42.059 0.369 0.000 0.894 375 L HN 0.369 nan 8.230 nan 0.000 0.432 376 M N -0.524 119.153 119.600 0.127 0.000 2.159 376 M HA -0.162 4.318 4.480 -0.000 0.000 0.263 376 M C 2.449 178.829 176.300 0.133 0.000 1.063 376 M CA 1.796 57.159 55.300 0.105 0.000 1.110 376 M CB -1.632 30.958 32.600 -0.016 0.000 1.374 376 M HN 0.315 nan 8.290 nan 0.000 0.411 377 A N 0.208 123.097 122.820 0.115 0.000 1.898 377 A HA 0.034 4.354 4.320 -0.000 0.000 0.216 377 A C 2.476 179.961 177.584 -0.165 0.000 1.181 377 A CA 1.894 53.913 52.037 -0.029 0.000 0.620 377 A CB -1.383 17.591 19.000 -0.044 0.000 0.819 377 A HN 0.502 nan 8.150 nan 0.000 0.442 378 G N -0.284 108.229 108.800 -0.478 0.000 2.402 378 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.216 378 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.216 378 G C 1.533 176.114 174.900 -0.531 0.000 1.162 378 G CA 0.938 45.385 45.100 -1.088 0.000 0.777 378 G HN 0.416 nan 8.290 nan 0.000 0.539 379 L N 0.278 121.354 121.223 -0.245 0.000 2.093 379 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 379 L C 2.461 179.353 176.870 0.036 0.000 1.085 379 L CA 1.401 56.234 54.840 -0.011 0.000 0.755 379 L CB -0.313 41.827 42.059 0.136 0.000 0.904 379 L HN 0.221 nan 8.230 nan 0.000 0.435 380 D N 0.014 120.446 120.400 0.053 0.000 2.178 380 D HA -0.125 4.515 4.640 -0.000 0.000 0.202 380 D C 2.131 178.458 176.300 0.046 0.000 0.974 380 D CA 1.186 55.244 54.000 0.097 0.000 0.841 380 D CB 0.099 41.003 40.800 0.173 0.000 0.953 380 D HN 0.196 nan 8.370 nan 0.000 0.478 381 G N 0.090 108.890 108.800 0.000 0.000 2.403 381 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.216 381 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.216 381 G C 1.697 176.575 174.900 -0.038 0.000 1.154 381 G CA 0.405 45.488 45.100 -0.029 0.000 0.784 381 G HN 0.323 nan 8.290 nan 0.000 0.538 382 I N 0.102 120.673 120.570 0.002 0.000 2.233 382 I HA -0.087 4.083 4.170 -0.000 0.000 0.243 382 I C 2.785 178.861 176.117 -0.067 0.000 1.093 382 I CA 0.965 62.279 61.300 0.022 0.000 1.380 382 I CB -0.129 37.923 38.000 0.088 0.000 1.067 382 I HN 0.068 nan 8.210 nan 0.000 0.413 383 K N 0.653 121.035 120.400 -0.031 0.000 2.057 383 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 383 K C 1.192 177.748 176.600 -0.074 0.000 1.049 383 K CA 1.140 57.408 56.287 -0.032 0.000 0.931 383 K CB -0.153 32.358 32.500 0.019 0.000 0.714 383 K HN 0.334 nan 8.250 nan 0.000 0.440 384 N N 1.109 119.755 118.700 -0.090 0.000 2.268 384 N HA 0.017 4.757 4.740 -0.000 0.000 0.204 384 N C -0.654 174.729 175.510 -0.212 0.000 1.124 384 N CA 0.146 53.126 53.050 -0.117 0.000 0.838 384 N CB 0.603 39.041 38.487 -0.081 0.000 0.994 384 N HN 0.080 nan 8.380 nan 0.000 0.489 385 K N 1.018 121.200 120.400 -0.362 0.000 3.213 385 K HA -0.179 4.141 4.320 -0.000 0.000 0.266 385 K C -0.294 176.036 176.600 -0.450 0.000 0.911 385 K CA 0.455 56.266 56.287 -0.793 0.000 0.684 385 K CB -1.396 30.699 32.500 -0.675 0.000 1.402 385 K HN 0.392 nan 8.250 nan 0.000 0.465 386 I N 1.921 122.352 120.570 -0.232 0.000 2.662 386 I HA -0.069 4.100 4.170 -0.000 0.000 0.285 386 I C 1.020 177.161 176.117 0.040 0.000 1.161 386 I CA 0.515 61.745 61.300 -0.117 0.000 1.415 386 I CB 0.284 38.189 38.000 -0.159 0.000 1.385 386 I HN 0.046 nan 8.210 nan 0.000 0.552 387 E N 8.801 129.013 120.200 0.020 0.000 2.167 387 E HA 0.314 4.664 4.350 -0.000 0.000 0.284 387 E C -2.058 174.545 176.600 0.006 0.000 1.016 387 E CA -1.734 54.700 56.400 0.056 0.000 0.817 387 E CB 0.962 30.692 29.700 0.049 0.000 1.080 387 E HN 0.373 nan 8.360 nan 0.000 0.397 388 P HA 0.034 nan 4.420 nan 0.000 0.275 388 P C -0.212 177.139 177.300 0.085 0.000 1.228 388 P CA -0.360 62.742 63.100 0.003 0.000 0.786 388 P CB 0.809 32.430 31.700 -0.132 0.000 0.927 389 Q N 1.578 121.433 119.800 0.091 0.000 2.474 389 Q HA 0.332 4.671 4.340 -0.000 0.000 0.256 389 Q C -0.093 175.975 176.000 0.112 0.000 1.048 389 Q CA -0.724 55.125 55.803 0.077 0.000 0.922 389 Q CB 0.041 28.811 28.738 0.054 0.000 1.288 389 Q HN 0.505 nan 8.270 nan 0.000 0.484 390 A N 3.054 125.888 122.820 0.022 0.000 2.584 390 A HA 0.167 4.487 4.320 -0.000 0.000 0.239 390 A C -1.813 175.665 177.584 -0.177 0.000 1.043 390 A CA -0.809 51.183 52.037 -0.076 0.000 0.756 390 A CB -0.732 18.209 19.000 -0.099 0.000 0.963 390 A HN 0.716 nan 8.150 nan 0.000 0.511 391 P HA 0.251 nan 4.420 nan 0.000 0.270 391 P C -0.779 176.289 177.300 -0.386 0.000 1.223 391 P CA -0.065 62.602 63.100 -0.722 0.000 0.785 391 P CB 0.723 31.533 31.700 -1.483 0.000 0.923 392 V N 2.347 122.121 119.914 -0.234 0.000 2.443 392 V HA 0.171 4.291 4.120 -0.000 0.000 0.293 392 V C 0.488 176.549 176.094 -0.054 0.000 1.021 392 V CA -0.115 62.117 62.300 -0.113 0.000 0.848 392 V CB 1.494 33.286 31.823 -0.051 0.000 0.998 392 V HN 0.502 nan 8.190 nan 0.000 0.424 393 D N 2.074 122.455 120.400 -0.032 0.000 2.379 393 D HA 0.118 4.758 4.640 -0.000 0.000 0.208 393 D C 0.656 176.964 176.300 0.014 0.000 1.065 393 D CA 0.131 54.138 54.000 0.012 0.000 0.848 393 D CB 0.775 41.601 40.800 0.044 0.000 0.949 393 D HN 0.469 nan 8.370 nan 0.000 0.509 394 K N 1.656 122.058 120.400 0.003 0.000 2.295 394 K HA 0.023 4.343 4.320 -0.000 0.000 0.270 394 K C 0.232 176.846 176.600 0.024 0.000 1.011 394 K CA -0.336 55.957 56.287 0.010 0.000 0.953 394 K CB 0.960 33.462 32.500 0.003 0.000 0.956 394 K HN -0.118 nan 8.250 nan 0.000 0.477 395 D N 3.030 123.450 120.400 0.034 0.000 2.451 395 D HA -0.068 4.572 4.640 -0.000 0.000 0.254 395 D C 0.950 177.294 176.300 0.073 0.000 1.204 395 D CA 0.317 54.352 54.000 0.058 0.000 0.896 395 D CB 0.656 41.495 40.800 0.065 0.000 1.136 395 D HN 0.418 nan 8.370 nan 0.000 0.499 396 L N 4.436 125.708 121.223 0.083 0.000 2.191 396 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 396 L C 2.155 179.120 176.870 0.157 0.000 1.103 396 L CA 0.813 55.708 54.840 0.091 0.000 0.769 396 L CB -0.303 41.800 42.059 0.073 0.000 0.908 396 L HN 0.622 nan 8.230 nan 0.000 0.438 397 Y N 1.516 121.821 120.300 0.007 0.000 2.089 397 Y HA -0.201 4.349 4.550 -0.000 0.000 0.282 397 Y C 1.557 177.458 175.900 0.001 0.000 1.139 397 Y CA 0.795 58.897 58.100 0.004 0.000 1.123 397 Y CB 0.253 38.712 38.460 -0.003 0.000 0.980 397 Y HN 0.224 nan 8.280 nan 0.000 0.493 398 E N 1.862 122.063 120.200 0.002 0.000 1.924 398 E HA 0.231 4.581 4.350 -0.000 0.000 0.261 398 E C -1.598 174.987 176.600 -0.025 0.000 1.088 398 E CA -0.135 56.203 56.400 -0.103 0.000 0.909 398 E CB 0.624 30.241 29.700 -0.139 0.000 1.112 398 E HN 0.228 nan 8.360 nan 0.000 0.425 399 L N 3.664 124.884 121.223 -0.005 0.000 2.408 399 L HA 0.392 4.732 4.340 -0.000 0.000 0.268 399 L C -2.521 174.349 176.870 0.000 0.000 0.986 399 L CA -2.229 52.614 54.840 0.006 0.000 0.820 399 L CB 2.159 44.235 42.059 0.028 0.000 1.303 399 L HN 0.226 nan 8.230 nan 0.000 0.411 400 P HA 0.091 nan 4.420 nan 0.000 0.258 400 P C -2.273 175.030 177.300 0.005 0.000 1.187 400 P CA -0.844 62.254 63.100 -0.003 0.000 0.767 400 P CB 0.279 31.977 31.700 -0.004 0.000 0.770 401 P HA -0.244 nan 4.420 nan 0.000 0.221 401 P C 1.422 178.731 177.300 0.015 0.000 1.153 401 P CA 1.572 64.680 63.100 0.014 0.000 0.858 401 P CB 0.060 31.766 31.700 0.011 0.000 0.783 402 E N -0.682 119.525 120.200 0.010 0.000 2.170 402 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 402 E C 1.910 178.516 176.600 0.011 0.000 0.981 402 E CA 0.606 57.012 56.400 0.010 0.000 0.830 402 E CB -0.026 29.678 29.700 0.007 0.000 0.775 402 E HN 0.299 nan 8.360 nan 0.000 0.470 403 E N -0.356 119.850 120.200 0.009 0.000 2.299 403 E HA -0.018 4.332 4.350 -0.000 0.000 0.193 403 E C 1.585 178.194 176.600 0.015 0.000 0.998 403 E CA 0.581 56.986 56.400 0.009 0.000 0.851 403 E CB 0.134 29.837 29.700 0.004 0.000 0.795 403 E HN 0.230 nan 8.360 nan 0.000 0.492 404 A N 0.566 123.399 122.820 0.021 0.000 2.123 404 A HA 0.208 4.528 4.320 -0.000 0.000 0.214 404 A C 2.131 179.735 177.584 0.033 0.000 1.152 404 A CA 0.856 52.912 52.037 0.031 0.000 0.728 404 A CB -0.119 18.904 19.000 0.039 0.000 0.814 404 A HN 0.308 nan 8.150 nan 0.000 0.464 405 A N 0.363 123.200 122.820 0.028 0.000 2.206 405 A HA 0.093 4.413 4.320 -0.000 0.000 0.211 405 A C 2.075 179.675 177.584 0.027 0.000 1.158 405 A CA 1.404 53.458 52.037 0.028 0.000 0.761 405 A CB -0.575 18.439 19.000 0.024 0.000 0.801 405 A HN 0.835 nan 8.150 nan 0.000 0.473 406 S N -0.725 114.990 115.700 0.024 0.000 2.575 406 S HA 0.263 4.733 4.470 -0.000 0.000 0.215 406 S C 0.326 174.943 174.600 0.029 0.000 0.966 406 S CA -0.238 57.975 58.200 0.023 0.000 0.911 406 S CB -0.177 63.032 63.200 0.015 0.000 0.780 406 S HN 0.212 nan 8.310 nan 0.000 0.514 407 I N 3.625 124.216 120.570 0.035 0.000 2.306 407 I HA 0.450 4.620 4.170 -0.000 0.000 0.288 407 I C -2.695 173.452 176.117 0.051 0.000 1.036 407 I CA -2.787 58.540 61.300 0.044 0.000 1.221 407 I CB 0.343 38.371 38.000 0.046 0.000 1.385 407 I HN -0.015 nan 8.210 nan 0.000 0.472 408 P HA 0.187 nan 4.420 nan 0.000 0.271 408 P C -0.431 176.911 177.300 0.070 0.000 1.216 408 P CA -0.291 62.845 63.100 0.059 0.000 0.776 408 P CB 0.723 32.459 31.700 0.059 0.000 0.881 409 Q N 0.568 120.411 119.800 0.071 0.000 2.248 409 Q HA 0.389 4.729 4.340 -0.000 0.000 0.263 409 Q C 0.116 176.173 176.000 0.095 0.000 1.007 409 Q CA -0.496 55.357 55.803 0.083 0.000 0.877 409 Q CB 1.095 29.879 28.738 0.077 0.000 1.315 409 Q HN 0.482 nan 8.270 nan 0.000 0.454 410 T N -1.551 113.073 114.554 0.117 0.000 2.868 410 T HA 0.449 4.799 4.350 -0.000 0.000 0.292 410 T C -2.236 172.550 174.700 0.143 0.000 1.028 410 T CA -1.479 60.707 62.100 0.143 0.000 1.059 410 T CB 0.154 69.126 68.868 0.173 0.000 0.991 410 T HN 0.192 nan 8.240 nan 0.000 0.531 411 P HA 0.168 nan 4.420 nan 0.000 0.269 411 P C 0.898 178.281 177.300 0.139 0.000 1.215 411 P CA -0.323 62.836 63.100 0.099 0.000 0.780 411 P CB 0.354 32.090 31.700 0.061 0.000 0.898 412 T N -2.455 112.130 114.554 0.053 0.000 3.105 412 T HA 0.274 4.624 4.350 -0.000 0.000 0.253 412 T C 0.293 174.923 174.700 -0.117 0.000 1.047 412 T CA 0.004 62.161 62.100 0.095 0.000 0.944 412 T CB -0.131 68.786 68.868 0.082 0.000 1.016 412 T HN 0.311 nan 8.240 nan 0.000 0.544 413 Q N -0.168 119.338 119.800 -0.489 0.000 2.377 413 Q HA 0.571 4.911 4.340 -0.000 0.000 0.279 413 Q C 0.210 175.605 176.000 -1.007 0.000 1.049 413 Q CA -0.763 54.636 55.803 -0.674 0.000 0.825 413 Q CB 2.059 30.636 28.738 -0.268 0.000 1.401 413 Q HN 0.087 nan 8.270 nan 0.000 0.404 414 L N 1.690 122.388 121.223 -0.874 0.000 2.046 414 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 414 L C 1.687 178.438 176.870 -0.198 0.000 1.077 414 L CA 2.761 57.357 54.840 -0.406 0.000 0.747 414 L CB -0.556 41.480 42.059 -0.038 0.000 0.896 414 L HN 0.862 nan 8.230 nan 0.000 0.432 415 S N -1.577 114.021 115.700 -0.169 0.000 2.400 415 S HA -0.199 4.271 4.470 -0.000 0.000 0.232 415 S C 1.696 176.248 174.600 -0.080 0.000 1.025 415 S CA 1.228 59.370 58.200 -0.096 0.000 0.993 415 S CB -0.749 62.404 63.200 -0.077 0.000 0.808 415 S HN 0.513 nan 8.310 nan 0.000 0.478 416 D N 1.878 122.206 120.400 -0.120 0.000 2.077 416 D HA -0.070 4.570 4.640 -0.000 0.000 0.196 416 D C 2.399 178.682 176.300 -0.029 0.000 0.986 416 D CA 1.773 55.729 54.000 -0.074 0.000 0.829 416 D CB -0.809 39.930 40.800 -0.101 0.000 0.983 416 D HN 0.490 nan 8.370 nan 0.000 0.453 417 V N -0.427 119.467 119.914 -0.034 0.000 2.490 417 V HA -0.162 3.958 4.120 -0.000 0.000 0.250 417 V C 2.178 178.310 176.094 0.063 0.000 1.061 417 V CA 1.042 63.376 62.300 0.057 0.000 1.064 417 V CB -0.541 31.370 31.823 0.146 0.000 0.670 417 V HN 0.057 nan 8.190 nan 0.000 0.461 418 I N 1.062 121.649 120.570 0.029 0.000 2.353 418 I HA -0.105 4.065 4.170 -0.000 0.000 0.248 418 I C 2.357 178.500 176.117 0.044 0.000 1.119 418 I CA 1.707 63.028 61.300 0.034 0.000 1.417 418 I CB -1.243 36.757 38.000 0.001 0.000 1.078 418 I HN 0.342 nan 8.210 nan 0.000 0.421 419 D N 0.705 121.123 120.400 0.030 0.000 2.117 419 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 419 D C 2.282 178.621 176.300 0.065 0.000 0.987 419 D CA 0.883 54.907 54.000 0.039 0.000 0.829 419 D CB -0.107 40.706 40.800 0.021 0.000 0.961 419 D HN 0.193 nan 8.370 nan 0.000 0.460 420 R N 0.261 120.802 120.500 0.068 0.000 2.092 420 R HA -0.049 4.291 4.340 -0.000 0.000 0.231 420 R C 2.285 178.666 176.300 0.135 0.000 1.119 420 R CA 0.242 56.396 56.100 0.089 0.000 0.970 420 R CB -1.010 29.340 30.300 0.083 0.000 0.864 420 R HN 0.252 nan 8.270 nan 0.000 0.440 421 L N 1.618 122.924 121.223 0.138 0.000 2.056 421 L HA -0.083 4.257 4.340 -0.000 0.000 0.207 421 L C 2.278 179.292 176.870 0.239 0.000 1.078 421 L CA 1.816 56.759 54.840 0.172 0.000 0.749 421 L CB -0.495 41.620 42.059 0.094 0.000 0.901 421 L HN 0.182 nan 8.230 nan 0.000 0.433 422 E N -0.611 119.694 120.200 0.175 0.000 2.110 422 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 422 E C 2.014 178.784 176.600 0.283 0.000 0.988 422 E CA 1.136 57.657 56.400 0.202 0.000 0.804 422 E CB -0.128 29.640 29.700 0.113 0.000 0.745 422 E HN 0.623 nan 8.360 nan 0.000 0.458 423 A N 0.309 123.239 122.820 0.182 0.000 1.970 423 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 423 A C 0.683 178.316 177.584 0.081 0.000 1.170 423 A CA 1.188 53.294 52.037 0.115 0.000 0.645 423 A CB 0.151 19.199 19.000 0.081 0.000 0.816 423 A HN 0.310 nan 8.150 nan 0.000 0.447 424 D N -1.196 119.285 120.400 0.136 0.000 2.336 424 D HA 0.278 4.918 4.640 -0.000 0.000 0.248 424 D C -0.158 176.269 176.300 0.212 0.000 1.326 424 D CA -0.472 53.592 54.000 0.106 0.000 0.973 424 D CB 0.336 41.218 40.800 0.138 0.000 1.255 424 D HN 0.419 nan 8.370 nan 0.000 0.558 425 H N 1.794 120.916 119.070 0.086 0.000 3.124 425 H HA 0.266 4.822 4.556 -0.000 0.000 0.250 425 H C 0.364 175.579 175.328 -0.188 0.000 1.184 425 H CA -0.246 55.748 56.048 -0.089 0.000 1.013 425 H CB 0.198 29.895 29.762 -0.109 0.000 1.891 425 H HN 0.206 nan 8.280 nan 0.000 0.687 426 E N 1.705 121.826 120.200 -0.132 0.000 2.153 426 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 426 E C 1.768 178.325 176.600 -0.072 0.000 0.988 426 E CA 1.610 57.954 56.400 -0.092 0.000 0.811 426 E CB -0.413 29.262 29.700 -0.042 0.000 0.746 426 E HN 0.778 nan 8.360 nan 0.000 0.466 427 Y N -1.503 118.694 120.300 -0.171 0.000 2.333 427 Y HA -0.095 4.455 4.550 -0.000 0.000 0.290 427 Y C 1.579 177.331 175.900 -0.247 0.000 1.144 427 Y CA 0.385 58.350 58.100 -0.226 0.000 1.228 427 Y CB -0.278 37.906 38.460 -0.460 0.000 0.985 427 Y HN -0.043 nan 8.280 nan 0.000 0.542 428 L N 1.134 121.808 121.223 -0.916 0.000 2.131 428 L HA -0.078 4.262 4.340 -0.000 0.000 0.206 428 L C 2.524 179.196 176.870 -0.329 0.000 1.087 428 L CA 2.203 56.537 54.840 -0.843 0.000 0.767 428 L CB -1.612 39.741 42.059 -1.176 0.000 0.917 428 L HN 0.597 nan 8.230 nan 0.000 0.441 429 T N -3.596 110.828 114.554 -0.216 0.000 3.160 429 T HA 0.003 4.353 4.350 -0.000 0.000 0.257 429 T C 0.741 175.349 174.700 -0.153 0.000 1.147 429 T CA -0.245 61.795 62.100 -0.101 0.000 1.064 429 T CB -0.298 68.556 68.868 -0.024 0.000 0.949 429 T HN 0.093 nan 8.240 nan 0.000 0.526 430 E N 1.555 121.621 120.200 -0.223 0.000 2.452 430 E HA 0.280 4.630 4.350 -0.000 0.000 0.261 430 E C 1.477 177.749 176.600 -0.548 0.000 0.987 430 E CA 0.936 57.163 56.400 -0.288 0.000 0.926 430 E CB 0.297 29.839 29.700 -0.263 0.000 0.934 430 E HN 0.540 nan 8.360 nan 0.000 0.452 431 G N 2.747 111.353 108.800 -0.324 0.000 2.186 431 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.266 431 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.266 431 G C 0.955 175.758 174.900 -0.161 0.000 0.982 431 G CA 0.731 45.705 45.100 -0.210 0.000 0.670 431 G HN 1.219 nan 8.290 nan 0.000 0.533 432 G N -2.361 106.341 108.800 -0.163 0.000 2.153 432 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.252 432 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.252 432 G C 1.347 176.162 174.900 -0.141 0.000 0.994 432 G CA 1.189 46.221 45.100 -0.114 0.000 0.698 432 G HN 1.466 nan 8.290 nan 0.000 0.521 433 V N -1.104 118.697 119.914 -0.188 0.000 2.255 433 V HA 0.089 4.209 4.120 -0.000 0.000 0.247 433 V C 1.489 177.434 176.094 -0.248 0.000 1.051 433 V CA 1.981 64.166 62.300 -0.191 0.000 1.018 433 V CB -0.402 31.331 31.823 -0.149 0.000 0.641 433 V HN 0.357 nan 8.190 nan 0.000 0.445 434 F N -0.301 119.487 119.950 -0.270 0.000 2.507 434 F HA 0.527 5.054 4.527 -0.000 0.000 0.327 434 F C 0.529 176.216 175.800 -0.190 0.000 1.068 434 F CA -0.625 57.217 58.000 -0.263 0.000 0.965 434 F CB 1.755 40.557 39.000 -0.330 0.000 1.192 434 F HN -0.038 nan 8.300 nan 0.000 0.476 435 T N -1.669 112.895 114.554 0.016 0.000 2.918 435 T HA 0.288 4.638 4.350 -0.000 0.000 0.286 435 T C 0.614 175.331 174.700 0.028 0.000 1.026 435 T CA -0.954 61.145 62.100 -0.002 0.000 1.031 435 T CB 1.363 70.203 68.868 -0.047 0.000 1.046 435 T HN 0.443 nan 8.240 nan 0.000 0.479 436 N N 1.158 119.881 118.700 0.038 0.000 2.205 436 N HA -0.137 4.603 4.740 -0.000 0.000 0.186 436 N C 1.392 176.912 175.510 0.017 0.000 1.015 436 N CA 1.550 54.623 53.050 0.039 0.000 0.862 436 N CB -0.471 38.076 38.487 0.100 0.000 0.986 436 N HN 0.901 nan 8.380 nan 0.000 0.429 437 D N 0.779 121.192 120.400 0.022 0.000 2.092 437 D HA -0.147 4.493 4.640 -0.000 0.000 0.193 437 D C 1.994 178.320 176.300 0.045 0.000 0.994 437 D CA 0.699 54.716 54.000 0.029 0.000 0.828 437 D CB -0.197 40.610 40.800 0.012 0.000 0.963 437 D HN 0.074 nan 8.370 nan 0.000 0.450 438 L N 0.354 121.592 121.223 0.025 0.000 2.042 438 L HA -0.051 4.289 4.340 -0.000 0.000 0.210 438 L C 2.230 179.201 176.870 0.168 0.000 1.076 438 L CA 1.579 56.456 54.840 0.061 0.000 0.749 438 L CB -0.614 41.436 42.059 -0.016 0.000 0.893 438 L HN 0.271 nan 8.230 nan 0.000 0.432 439 I N -0.558 120.087 120.570 0.126 0.000 2.226 439 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 439 I C 2.351 178.528 176.117 0.101 0.000 1.100 439 I CA 1.489 62.857 61.300 0.113 0.000 1.374 439 I CB -0.334 37.577 38.000 -0.149 0.000 1.057 439 I HN 0.364 nan 8.210 nan 0.000 0.413 440 E N 0.074 120.306 120.200 0.053 0.000 2.106 440 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 440 E C 2.116 178.797 176.600 0.135 0.000 0.984 440 E CA 1.609 58.050 56.400 0.069 0.000 0.806 440 E CB -0.048 29.684 29.700 0.053 0.000 0.750 440 E HN 0.433 nan 8.360 nan 0.000 0.458 441 T N 0.642 115.301 114.554 0.175 0.000 2.777 441 T HA -0.175 4.175 4.350 -0.000 0.000 0.266 441 T C 1.241 176.120 174.700 0.299 0.000 1.040 441 T CA 0.829 63.061 62.100 0.219 0.000 1.141 441 T CB -0.294 68.703 68.868 0.215 0.000 0.868 441 T HN 0.414 nan 8.240 nan 0.000 0.444 442 W N 1.706 123.069 121.300 0.106 0.000 2.355 442 W HA -0.105 4.555 4.660 -0.000 0.000 0.309 442 W C 1.833 178.398 176.519 0.077 0.000 1.206 442 W CA 0.946 58.343 57.345 0.086 0.000 1.284 442 W CB -0.465 29.035 29.460 0.067 0.000 1.145 442 W HN 0.230 nan 8.180 nan 0.000 0.502 443 I N 0.660 121.363 120.570 0.223 0.000 2.226 443 I HA -0.353 3.817 4.170 -0.000 0.000 0.245 443 I C 2.586 178.726 176.117 0.039 0.000 1.100 443 I CA 1.667 63.017 61.300 0.084 0.000 1.374 443 I CB -0.754 37.296 38.000 0.083 0.000 1.057 443 I HN -0.166 nan 8.210 nan 0.000 0.413 444 S N 0.455 116.204 115.700 0.082 0.000 2.368 444 S HA -0.167 4.303 4.470 -0.000 0.000 0.224 444 S C 1.867 176.488 174.600 0.034 0.000 1.029 444 S CA 1.185 59.419 58.200 0.056 0.000 0.988 444 S CB -0.436 62.814 63.200 0.083 0.000 0.838 444 S HN 0.383 nan 8.310 nan 0.000 0.462 445 F N 2.817 122.723 119.950 -0.073 0.000 2.069 445 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 445 F C 2.186 177.869 175.800 -0.196 0.000 1.113 445 F CA 1.474 59.400 58.000 -0.123 0.000 1.214 445 F CB -0.089 38.821 39.000 -0.150 0.000 0.978 445 F HN -0.015 nan 8.300 nan 0.000 0.474 446 K N 0.424 120.803 120.400 -0.036 0.000 2.057 446 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 446 K C 2.173 178.694 176.600 -0.131 0.000 1.049 446 K CA 1.467 57.672 56.287 -0.137 0.000 0.931 446 K CB -0.591 31.765 32.500 -0.240 0.000 0.714 446 K HN 0.360 nan 8.250 nan 0.000 0.440 447 R N 0.883 121.323 120.500 -0.100 0.000 2.075 447 R HA -0.087 4.253 4.340 -0.000 0.000 0.232 447 R C 2.274 178.513 176.300 -0.102 0.000 1.126 447 R CA 1.390 57.441 56.100 -0.081 0.000 0.963 447 R CB -0.082 30.189 30.300 -0.048 0.000 0.858 447 R HN 0.344 nan 8.270 nan 0.000 0.435 448 E N -0.108 120.013 120.200 -0.131 0.000 2.122 448 E HA -0.033 4.317 4.350 -0.000 0.000 0.190 448 E C 1.357 177.832 176.600 -0.209 0.000 0.977 448 E CA 0.629 56.940 56.400 -0.147 0.000 0.820 448 E CB 0.165 29.785 29.700 -0.134 0.000 0.770 448 E HN 0.279 nan 8.360 nan 0.000 0.462 449 N N 0.419 118.917 118.700 -0.337 0.000 2.356 449 N HA 0.006 4.746 4.740 -0.000 0.000 0.178 449 N C 0.484 175.836 175.510 -0.262 0.000 1.075 449 N CA 0.562 53.375 53.050 -0.395 0.000 0.889 449 N CB 0.611 38.611 38.487 -0.812 0.000 0.999 449 N HN 0.198 nan 8.380 nan 0.000 0.464 450 E N 0.063 120.144 120.200 -0.198 0.000 2.676 450 E HA 0.060 4.410 4.350 -0.000 0.000 0.222 450 E C 0.432 176.981 176.600 -0.085 0.000 0.968 450 E CA -0.192 56.136 56.400 -0.121 0.000 1.090 450 E CB 0.889 30.534 29.700 -0.092 0.000 1.066 450 E HN 0.071 nan 8.360 nan 0.000 0.496 451 E N 1.069 121.233 120.200 -0.060 0.000 2.994 451 E HA -0.295 4.055 4.350 -0.000 0.000 0.250 451 E C -1.178 175.396 176.600 -0.043 0.000 1.050 451 E CA 2.498 58.870 56.400 -0.048 0.000 1.712 451 E CB -1.256 28.412 29.700 -0.053 0.000 1.582 451 E HN 0.250 nan 8.360 nan 0.000 0.380 452 P HA -0.119 nan 4.420 nan 0.000 0.216 452 P C 1.797 179.078 177.300 -0.033 0.000 1.153 452 P CA 1.862 64.932 63.100 -0.049 0.000 0.858 452 P CB -0.014 31.643 31.700 -0.072 0.000 0.789 453 V N -0.408 119.486 119.914 -0.034 0.000 2.379 453 V HA -0.201 3.919 4.120 -0.000 0.000 0.245 453 V C 2.274 178.374 176.094 0.010 0.000 1.044 453 V CA 2.067 64.358 62.300 -0.016 0.000 1.036 453 V CB -1.366 30.446 31.823 -0.018 0.000 0.664 453 V HN 0.131 nan 8.190 nan 0.000 0.453 454 N N 0.786 119.487 118.700 0.002 0.000 2.223 454 N HA -0.150 4.590 4.740 -0.000 0.000 0.185 454 N C 1.640 177.161 175.510 0.018 0.000 1.016 454 N CA 1.788 54.844 53.050 0.010 0.000 0.863 454 N CB -0.276 38.208 38.487 -0.006 0.000 0.983 454 N HN 0.688 nan 8.380 nan 0.000 0.429 455 I N -2.981 117.596 120.570 0.011 0.000 3.251 455 I HA 0.126 4.296 4.170 -0.000 0.000 0.277 455 I C -0.084 176.055 176.117 0.037 0.000 1.268 455 I CA 0.240 61.550 61.300 0.017 0.000 1.449 455 I CB -0.040 37.963 38.000 0.005 0.000 1.083 455 I HN -0.094 nan 8.210 nan 0.000 0.464 456 R N 2.722 123.249 120.500 0.045 0.000 2.221 456 R HA 0.425 4.765 4.340 -0.000 0.000 0.327 456 R C -2.290 174.081 176.300 0.118 0.000 1.033 456 R CA -1.772 54.370 56.100 0.070 0.000 0.887 456 R CB 0.392 30.719 30.300 0.045 0.000 1.057 456 R HN 0.062 nan 8.270 nan 0.000 0.455 457 P HA -0.086 nan 4.420 nan 0.000 0.265 457 P C -0.817 176.672 177.300 0.314 0.000 1.193 457 P CA 0.195 63.447 63.100 0.253 0.000 0.765 457 P CB 0.412 32.326 31.700 0.356 0.000 0.823 458 H N 4.277 123.481 119.070 0.223 0.000 2.525 458 H HA 0.175 4.731 4.556 -0.000 0.000 0.339 458 H C -1.451 174.072 175.328 0.325 0.000 1.109 458 H CA -1.718 54.458 56.048 0.213 0.000 1.352 458 H CB 0.965 30.824 29.762 0.163 0.000 1.461 458 H HN 0.325 nan 8.280 nan 0.000 0.533 459 P HA -0.222 nan 4.420 nan 0.000 0.216 459 P C 0.728 178.325 177.300 0.494 0.000 1.150 459 P CA 1.244 64.534 63.100 0.318 0.000 0.843 459 P CB -0.045 31.713 31.700 0.096 0.000 0.787 460 Y N 0.653 121.266 120.300 0.522 0.000 2.497 460 Y HA -0.136 4.413 4.550 -0.000 0.000 0.292 460 Y C 1.932 177.889 175.900 0.096 0.000 1.137 460 Y CA 1.224 59.460 58.100 0.227 0.000 1.285 460 Y CB -0.537 37.958 38.460 0.059 0.000 0.991 460 Y HN 0.068 nan 8.280 nan 0.000 0.556 461 E N -1.287 119.046 120.200 0.222 0.000 2.268 461 E HA -0.172 4.177 4.350 -0.000 0.000 0.195 461 E C 1.601 178.132 176.600 -0.115 0.000 0.995 461 E CA 0.933 57.361 56.400 0.048 0.000 0.836 461 E CB -0.250 29.558 29.700 0.181 0.000 0.763 461 E HN 0.475 nan 8.360 nan 0.000 0.491 462 F N 0.524 120.496 119.950 0.036 0.000 2.234 462 F HA -0.011 4.516 4.527 -0.000 0.000 0.296 462 F C 2.378 178.143 175.800 -0.059 0.000 1.089 462 F CA 0.716 58.753 58.000 0.062 0.000 1.343 462 F CB -0.154 38.889 39.000 0.071 0.000 1.040 462 F HN 0.006 nan 8.300 nan 0.000 0.498 463 A N -0.179 122.599 122.820 -0.070 0.000 1.898 463 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 463 A C 2.034 179.400 177.584 -0.363 0.000 1.181 463 A CA 1.391 53.275 52.037 -0.255 0.000 0.620 463 A CB -0.838 17.850 19.000 -0.520 0.000 0.819 463 A HN 0.258 nan 8.150 nan 0.000 0.442 464 L N -2.235 118.629 121.223 -0.598 0.000 2.072 464 L HA -0.005 4.335 4.340 -0.000 0.000 0.205 464 L C 1.577 178.045 176.870 -0.669 0.000 1.079 464 L CA 1.771 56.133 54.840 -0.796 0.000 0.752 464 L CB -0.692 40.569 42.059 -1.330 0.000 0.906 464 L HN 0.555 nan 8.230 nan 0.000 0.436 465 Y N -4.559 115.679 120.300 -0.103 0.000 2.527 465 Y HA 0.106 4.656 4.550 -0.000 0.000 0.247 465 Y C 1.751 177.602 175.900 -0.081 0.000 1.138 465 Y CA -1.096 56.943 58.100 -0.103 0.000 1.228 465 Y CB -0.928 37.439 38.460 -0.155 0.000 1.252 465 Y HN 0.043 nan 8.280 nan 0.000 0.531 466 Y N 1.787 122.076 120.300 -0.018 0.000 2.256 466 Y HA -0.236 4.314 4.550 -0.000 0.000 0.288 466 Y C 1.128 177.042 175.900 0.023 0.000 1.155 466 Y CA 1.932 60.038 58.100 0.011 0.000 1.203 466 Y CB 0.059 38.571 38.460 0.087 0.000 0.980 466 Y HN 0.035 nan 8.280 nan 0.000 0.530 467 D N 0.008 120.494 120.400 0.144 0.000 2.340 467 D HA 0.017 4.657 4.640 -0.000 0.000 0.220 467 D C 1.019 177.331 176.300 0.019 0.000 1.039 467 D CA 0.716 54.765 54.000 0.083 0.000 0.866 467 D CB -0.716 40.145 40.800 0.101 0.000 0.913 467 D HN 0.262 nan 8.370 nan 0.000 0.523 501 S N 1.236 116.930 115.700 -0.009 0.000 2.589 501 S HA 0.424 4.894 4.470 -0.000 0.000 0.265 501 S C -0.743 173.852 174.600 -0.008 0.000 1.342 501 S CA -0.212 57.982 58.200 -0.010 0.000 1.005 501 S CB 1.976 65.169 63.200 -0.012 0.000 0.909 501 S HN 0.054 nan 8.310 nan 0.000 0.555 502 P HA 0.076 nan 4.420 nan 0.000 0.230 502 P C 1.563 178.862 177.300 -0.003 0.000 1.158 502 P CA 1.316 64.414 63.100 -0.004 0.000 0.769 502 P CB -0.844 30.856 31.700 -0.001 0.000 0.807 503 G N 1.365 110.089 108.800 -0.127 0.000 3.417 503 G HA2 -0.496 3.464 3.960 -0.000 0.000 0.234 503 G HA3 -0.496 3.464 3.960 -0.000 0.000 0.234 503 G C 1.420 176.305 174.900 -0.025 0.000 1.797 503 G CA 1.602 46.664 45.100 -0.062 0.000 1.928 503 G HN 0.399 nan 8.290 nan 0.000 0.804 504 N N 0.948 119.459 118.700 -0.315 0.000 1.955 504 N HA -0.218 4.522 4.740 -0.000 0.000 0.154 504 N C 0.922 176.113 175.510 -0.533 0.000 0.736 504 N CA 2.509 55.355 53.050 -0.339 0.000 0.847 504 N CB -0.268 38.118 38.487 -0.169 0.000 0.914 504 N HN 0.909 nan 8.380 nan 0.000 1.115 602 E N 0.691 120.913 120.200 0.036 0.000 2.536 602 E HA 0.419 4.769 4.350 -0.000 0.000 0.220 602 E C 0.551 177.139 176.600 -0.021 0.000 0.876 602 E CA -0.162 56.242 56.400 0.006 0.000 1.190 602 E CB 0.446 30.146 29.700 0.001 0.000 1.191 602 E HN 0.209 nan 8.360 nan 0.000 0.557 603 K N 0.000 120.377 120.400 -0.038 0.000 2.780 603 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 603 K CA 0.000 56.251 56.287 -0.060 0.000 0.838 603 K CB 0.000 32.452 32.500 -0.079 0.000 1.064 603 K HN 0.000 nan 8.250 nan 0.000 0.543