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 1wao_1_4 DATA FIRST_RESID 23 DATA SEQUENCE GALKRAEELK TQANDYFKAK DYENAIKFYS QAIELNPSNA IYYGNRSLAY DATA SEQUENCE LRTECYGYAL GDATRAIELD KKYIKGYYRR AASNMALGKF RAALRDYETV DATA SEQUENCE VKVKPHDKDA KMKYQECNKI VKQKAFERAX XXXXXKRSVV DSLDIESMTI DATA SEQUENCE EDEYSGPKLE DGKVTISFMK ELMQWYKDQK KLHRKCAYQI LVQVKEVLSK DATA SEQUENCE LSTLVETTLK ETEKITVCGD THGQFYDLLN IFELNGLPSE TNPYIFNGDF DATA SEQUENCE VDRGSFSVEV ILTLFGFKLL YPDHFHLLRG NHETDNMNQI YGFEGEVKAK DATA SEQUENCE YTAQMYELFS EVFEWLPLAQ CINGKVLIMH GGLFSEDGVT LDDIRKIERN DATA SEQUENCE RQPPDSGPMC DLLWSDPQPQ NGRSISKRGV SCQFGPDVTK AFLEENNLDY DATA SEQUENCE IIRSHEVKAE GYEVAHGGRC VTVFSAPNYC DQMGNKASYI HLQGSDLRPQ DATA SEQUENCE FHQFTAVPHP NVKPMAYANT LL 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 23 G HA2 0.000 nan 3.960 nan 0.000 0.244 23 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 23 G C 0.000 174.913 174.900 0.022 0.000 0.946 23 G CA 0.000 45.109 45.100 0.016 0.000 0.502 24 A N -0.160 122.673 122.820 0.022 0.000 2.223 24 A HA 0.456 4.776 4.320 -0.000 0.000 0.222 24 A C 1.768 179.375 177.584 0.039 0.000 1.317 24 A CA 1.159 53.213 52.037 0.028 0.000 0.985 24 A CB -0.545 18.470 19.000 0.024 0.000 0.858 24 A HN 0.913 nan 8.150 nan 0.000 0.496 25 L N -1.199 120.046 121.223 0.037 0.000 2.200 25 L HA 0.138 4.478 4.340 -0.000 0.000 0.200 25 L C 2.120 179.031 176.870 0.067 0.000 1.072 25 L CA 1.557 56.423 54.840 0.045 0.000 0.787 25 L CB -0.159 41.916 42.059 0.026 0.000 0.957 25 L HN 0.277 nan 8.230 nan 0.000 0.459 26 K N -0.546 119.886 120.400 0.053 0.000 2.211 26 K HA -0.139 4.181 4.320 -0.000 0.000 0.203 26 K C 2.070 178.706 176.600 0.060 0.000 1.050 26 K CA 0.985 57.307 56.287 0.057 0.000 0.945 26 K CB -0.110 32.413 32.500 0.038 0.000 0.732 26 K HN 0.055 nan 8.250 nan 0.000 0.451 27 R N 1.441 121.974 120.500 0.054 0.000 2.235 27 R HA 0.016 4.356 4.340 -0.000 0.000 0.213 27 R C 1.486 177.828 176.300 0.071 0.000 1.059 27 R CA 1.134 57.265 56.100 0.051 0.000 0.997 27 R CB -0.335 29.990 30.300 0.043 0.000 0.884 27 R HN 0.145 nan 8.270 nan 0.000 0.462 28 A N -0.690 122.190 122.820 0.100 0.000 2.238 28 A HA 0.099 4.419 4.320 -0.000 0.000 0.208 28 A C 1.632 179.321 177.584 0.176 0.000 1.177 28 A CA 0.756 52.888 52.037 0.158 0.000 0.804 28 A CB -0.130 18.994 19.000 0.207 0.000 0.823 28 A HN 0.362 nan 8.150 nan 0.000 0.482 29 E N 0.109 120.381 120.200 0.120 0.000 2.175 29 E HA 0.022 4.372 4.350 -0.000 0.000 0.195 29 E C 1.702 178.308 176.600 0.010 0.000 0.934 29 E CA 0.793 57.245 56.400 0.087 0.000 0.870 29 E CB -0.048 29.713 29.700 0.102 0.000 0.838 29 E HN 0.625 nan 8.360 nan 0.000 0.474 30 E N 0.399 120.610 120.200 0.018 0.000 2.219 30 E HA -0.204 4.146 4.350 -0.000 0.000 0.198 30 E C 1.922 178.507 176.600 -0.025 0.000 0.998 30 E CA 0.910 57.306 56.400 -0.006 0.000 0.818 30 E CB -0.078 29.627 29.700 0.008 0.000 0.741 30 E HN 0.273 nan 8.360 nan 0.000 0.477 31 L N 1.174 122.399 121.223 0.003 0.000 2.095 31 L HA -0.107 4.233 4.340 -0.000 0.000 0.204 31 L C 2.647 179.465 176.870 -0.088 0.000 1.080 31 L CA 0.874 55.734 54.840 0.034 0.000 0.759 31 L CB -0.335 41.786 42.059 0.105 0.000 0.914 31 L HN 0.035 nan 8.230 nan 0.000 0.439 32 K N 0.062 120.356 120.400 -0.177 0.000 2.147 32 K HA -0.157 4.163 4.320 -0.000 0.000 0.205 32 K C 1.758 178.247 176.600 -0.186 0.000 1.049 32 K CA 1.912 58.033 56.287 -0.276 0.000 0.936 32 K CB -0.302 31.908 32.500 -0.482 0.000 0.722 32 K HN 0.218 nan 8.250 nan 0.000 0.446 33 T N 1.895 116.369 114.554 -0.134 0.000 2.674 33 T HA -0.129 4.221 4.350 -0.000 0.000 0.265 33 T C 1.994 176.580 174.700 -0.191 0.000 1.039 33 T CA 1.367 63.396 62.100 -0.119 0.000 1.150 33 T CB -0.154 68.660 68.868 -0.089 0.000 0.864 33 T HN 0.369 nan 8.240 nan 0.000 0.427 34 Q N 0.610 120.265 119.800 -0.241 0.000 2.045 34 Q HA -0.166 4.174 4.340 -0.000 0.000 0.206 34 Q C 2.799 178.586 176.000 -0.356 0.000 0.991 34 Q CA 1.667 57.231 55.803 -0.399 0.000 0.851 34 Q CB -0.465 27.929 28.738 -0.572 0.000 0.911 34 Q HN 0.561 nan 8.270 nan 0.000 0.418 35 A N 1.820 124.433 122.820 -0.345 0.000 1.884 35 A HA -0.288 4.032 4.320 -0.000 0.000 0.219 35 A C 1.825 179.176 177.584 -0.388 0.000 1.197 35 A CA 1.970 53.691 52.037 -0.526 0.000 0.637 35 A CB -0.836 17.388 19.000 -1.293 0.000 0.827 35 A HN 0.369 nan 8.150 nan 0.000 0.450 36 N N 0.296 118.841 118.700 -0.257 0.000 2.094 36 N HA -0.157 4.583 4.740 -0.000 0.000 0.191 36 N C 1.250 176.790 175.510 0.050 0.000 1.023 36 N CA 1.718 54.770 53.050 0.003 0.000 0.857 36 N CB -0.498 37.998 38.487 0.015 0.000 1.013 36 N HN 0.499 nan 8.380 nan 0.000 0.426 37 D N 0.044 120.388 120.400 -0.093 0.000 2.084 37 D HA -0.120 4.520 4.640 -0.000 0.000 0.194 37 D C 1.911 178.147 176.300 -0.106 0.000 0.990 37 D CA 0.947 54.859 54.000 -0.147 0.000 0.826 37 D CB -0.682 39.925 40.800 -0.320 0.000 0.971 37 D HN 0.299 nan 8.370 nan 0.000 0.453 38 Y N -0.035 120.191 120.300 -0.123 0.000 2.241 38 Y HA -0.203 4.347 4.550 -0.000 0.000 0.286 38 Y C 2.247 178.119 175.900 -0.047 0.000 1.166 38 Y CA 0.786 58.819 58.100 -0.110 0.000 1.203 38 Y CB -0.644 37.741 38.460 -0.124 0.000 0.977 38 Y HN -0.015 nan 8.280 nan 0.000 0.529 39 F N 0.834 120.844 119.950 0.099 0.000 2.113 39 F HA -0.188 4.339 4.527 -0.000 0.000 0.297 39 F C 2.090 177.950 175.800 0.099 0.000 1.103 39 F CA 1.629 59.733 58.000 0.175 0.000 1.248 39 F CB -0.258 38.904 39.000 0.271 0.000 0.999 39 F HN -0.132 nan 8.300 nan 0.000 0.475 40 K N 0.165 120.681 120.400 0.193 0.000 2.057 40 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 40 K C 1.790 178.340 176.600 -0.084 0.000 1.049 40 K CA 1.196 57.526 56.287 0.072 0.000 0.931 40 K CB -0.548 31.999 32.500 0.078 0.000 0.714 40 K HN 0.276 nan 8.250 nan 0.000 0.440 41 A N 1.476 124.231 122.820 -0.109 0.000 2.268 41 A HA -0.014 4.306 4.320 -0.000 0.000 0.221 41 A C -0.091 177.325 177.584 -0.280 0.000 1.287 41 A CA 0.259 52.205 52.037 -0.152 0.000 0.902 41 A CB -0.642 18.287 19.000 -0.117 0.000 0.877 41 A HN 0.313 nan 8.150 nan 0.000 0.487 42 K N -0.286 119.828 120.400 -0.476 0.000 2.960 42 K HA -0.194 4.126 4.320 -0.000 0.000 0.259 42 K C -0.282 175.710 176.600 -1.014 0.000 1.025 42 K CA 1.019 56.721 56.287 -0.974 0.000 0.756 42 K CB -1.006 31.170 32.500 -0.539 0.000 1.221 42 K HN 0.579 nan 8.250 nan 0.000 0.483 43 D N 0.101 120.141 120.400 -0.600 0.000 2.639 43 D HA 0.076 4.716 4.640 -0.000 0.000 0.233 43 D C 0.496 176.677 176.300 -0.200 0.000 1.161 43 D CA -0.357 53.465 54.000 -0.297 0.000 1.003 43 D CB 0.096 40.894 40.800 -0.004 0.000 1.034 43 D HN 0.108 nan 8.370 nan 0.000 0.514 44 Y N 0.720 120.992 120.300 -0.048 0.000 2.293 44 Y HA -0.068 4.482 4.550 -0.000 0.000 0.291 44 Y C 2.140 178.027 175.900 -0.022 0.000 1.137 44 Y CA 0.521 58.617 58.100 -0.007 0.000 1.202 44 Y CB -0.236 38.207 38.460 -0.029 0.000 0.990 44 Y HN 0.256 nan 8.280 nan 0.000 0.537 45 E N 0.099 120.336 120.200 0.061 0.000 2.077 45 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 45 E C 1.873 178.428 176.600 -0.075 0.000 0.989 45 E CA 1.124 57.516 56.400 -0.012 0.000 0.800 45 E CB -0.270 29.395 29.700 -0.059 0.000 0.746 45 E HN 0.363 nan 8.360 nan 0.000 0.452 46 N N -0.485 118.111 118.700 -0.173 0.000 2.290 46 N HA -0.005 4.735 4.740 -0.000 0.000 0.179 46 N C 1.600 176.998 175.510 -0.186 0.000 1.016 46 N CA 0.981 53.810 53.050 -0.367 0.000 0.871 46 N CB -0.104 37.708 38.487 -1.125 0.000 0.987 46 N HN 0.141 nan 8.380 nan 0.000 0.431 47 A N 1.893 124.694 122.820 -0.032 0.000 1.892 47 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 47 A C 2.290 179.895 177.584 0.035 0.000 1.188 47 A CA 1.135 53.220 52.037 0.079 0.000 0.631 47 A CB -0.776 18.474 19.000 0.416 0.000 0.822 47 A HN 0.199 nan 8.150 nan 0.000 0.447 48 I N -0.619 120.009 120.570 0.096 0.000 2.142 48 I HA -0.249 3.921 4.170 -0.000 0.000 0.240 48 I C 2.182 178.303 176.117 0.008 0.000 1.078 48 I CA 1.411 62.734 61.300 0.039 0.000 1.343 48 I CB -0.332 37.625 38.000 -0.072 0.000 1.046 48 I HN 0.161 nan 8.210 nan 0.000 0.405 49 K N 0.400 120.767 120.400 -0.054 0.000 2.286 49 K HA -0.158 4.162 4.320 -0.000 0.000 0.203 49 K C 1.772 178.190 176.600 -0.303 0.000 1.045 49 K CA 1.643 57.827 56.287 -0.172 0.000 0.935 49 K CB -0.488 31.863 32.500 -0.249 0.000 0.737 49 K HN 0.323 nan 8.250 nan 0.000 0.460 50 F N -1.549 118.295 119.950 -0.176 0.000 2.582 50 F HA 0.089 4.616 4.527 -0.000 0.000 0.290 50 F C 2.006 177.699 175.800 -0.178 0.000 1.115 50 F CA 0.005 57.898 58.000 -0.178 0.000 1.445 50 F CB -0.194 38.689 39.000 -0.196 0.000 1.126 50 F HN -0.044 nan 8.300 nan 0.000 0.574 51 Y N -0.299 120.025 120.300 0.040 0.000 2.224 51 Y HA -0.251 4.299 4.550 -0.000 0.000 0.289 51 Y C 2.610 178.451 175.900 -0.098 0.000 1.146 51 Y CA 1.202 59.251 58.100 -0.086 0.000 1.182 51 Y CB -0.317 38.075 38.460 -0.113 0.000 0.983 51 Y HN -0.067 nan 8.280 nan 0.000 0.524 52 S N -0.072 115.668 115.700 0.067 0.000 2.343 52 S HA -0.270 4.200 4.470 -0.000 0.000 0.219 52 S C 1.818 176.408 174.600 -0.017 0.000 1.033 52 S CA 1.399 59.601 58.200 0.003 0.000 1.014 52 S CB -0.475 62.718 63.200 -0.011 0.000 0.915 52 S HN 0.474 nan 8.310 nan 0.000 0.435 53 Q N 0.549 120.312 119.800 -0.061 0.000 2.152 53 Q HA -0.155 4.185 4.340 -0.000 0.000 0.206 53 Q C 2.382 178.393 176.000 0.018 0.000 0.985 53 Q CA 1.457 57.226 55.803 -0.056 0.000 0.863 53 Q CB -0.364 28.295 28.738 -0.131 0.000 0.904 53 Q HN 0.608 nan 8.270 nan 0.000 0.422 54 A N 0.684 123.531 122.820 0.044 0.000 1.873 54 A HA -0.170 4.150 4.320 -0.000 0.000 0.215 54 A C 1.952 179.672 177.584 0.227 0.000 1.186 54 A CA 1.035 53.137 52.037 0.109 0.000 0.616 54 A CB -0.471 18.484 19.000 -0.074 0.000 0.823 54 A HN 0.265 nan 8.150 nan 0.000 0.442 55 I N 0.075 120.733 120.570 0.146 0.000 2.127 55 I HA -0.264 3.906 4.170 -0.000 0.000 0.241 55 I C 2.477 178.614 176.117 0.034 0.000 1.075 55 I CA 2.046 63.364 61.300 0.030 0.000 1.334 55 I CB -1.407 36.477 38.000 -0.193 0.000 1.040 55 I HN 0.595 nan 8.210 nan 0.000 0.405 56 E N 1.038 121.254 120.200 0.026 0.000 2.114 56 E HA -0.244 4.106 4.350 -0.000 0.000 0.199 56 E C 2.416 179.036 176.600 0.033 0.000 1.008 56 E CA 1.445 57.859 56.400 0.023 0.000 0.810 56 E CB -0.029 29.675 29.700 0.006 0.000 0.739 56 E HN 0.443 nan 8.360 nan 0.000 0.456 57 L N -0.053 121.200 121.223 0.050 0.000 2.023 57 L HA -0.083 4.257 4.340 -0.000 0.000 0.205 57 L C 1.586 178.483 176.870 0.046 0.000 1.073 57 L CA 0.993 55.864 54.840 0.051 0.000 0.745 57 L CB -0.177 41.924 42.059 0.071 0.000 0.900 57 L HN 0.138 nan 8.230 nan 0.000 0.435 58 N N 0.586 119.323 118.700 0.060 0.000 2.623 58 N HA 0.186 4.926 4.740 -0.000 0.000 0.256 58 N C -2.292 173.192 175.510 -0.043 0.000 1.045 58 N CA -1.370 51.675 53.050 -0.008 0.000 0.863 58 N CB 1.626 40.085 38.487 -0.048 0.000 1.182 58 N HN -0.092 nan 8.380 nan 0.000 0.523 59 P HA 0.113 nan 4.420 nan 0.000 0.249 59 P C -0.113 177.268 177.300 0.136 0.000 1.583 59 P CA 0.045 63.206 63.100 0.102 0.000 0.988 59 P CB -0.006 31.764 31.700 0.116 0.000 1.530 60 S N -2.647 113.052 115.700 -0.001 0.000 2.730 60 S HA 0.140 4.610 4.470 -0.000 0.000 0.244 60 S C 0.514 175.046 174.600 -0.113 0.000 1.022 60 S CA -0.506 57.670 58.200 -0.040 0.000 1.014 60 S CB -0.492 62.670 63.200 -0.062 0.000 0.963 60 S HN -0.051 nan 8.310 nan 0.000 0.540 61 N N 2.026 120.599 118.700 -0.211 0.000 2.462 61 N HA 0.482 5.222 4.740 -0.000 0.000 0.242 61 N C 1.105 176.511 175.510 -0.172 0.000 1.010 61 N CA 0.357 53.190 53.050 -0.361 0.000 0.939 61 N CB 1.479 39.386 38.487 -0.967 0.000 1.127 61 N HN 0.284 nan 8.380 nan 0.000 0.509 62 A N 5.210 127.908 122.820 -0.203 0.000 1.940 62 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 62 A C 2.116 179.482 177.584 -0.363 0.000 1.176 62 A CA 1.042 52.907 52.037 -0.287 0.000 0.631 62 A CB -0.422 18.267 19.000 -0.519 0.000 0.814 62 A HN 0.811 nan 8.150 nan 0.000 0.446 63 I N -1.618 118.746 120.570 -0.343 0.000 2.127 63 I HA -0.318 3.852 4.170 -0.000 0.000 0.241 63 I C 2.389 178.553 176.117 0.079 0.000 1.075 63 I CA 1.599 62.825 61.300 -0.123 0.000 1.334 63 I CB -0.623 37.428 38.000 0.084 0.000 1.040 63 I HN 0.375 nan 8.210 nan 0.000 0.405 64 Y N 0.294 120.504 120.300 -0.149 0.000 2.102 64 Y HA -0.305 4.245 4.550 -0.000 0.000 0.280 64 Y C 2.540 178.236 175.900 -0.341 0.000 1.178 64 Y CA 1.320 59.281 58.100 -0.233 0.000 1.146 64 Y CB -1.578 36.753 38.460 -0.215 0.000 0.968 64 Y HN 0.199 nan 8.280 nan 0.000 0.504 65 Y N -0.962 119.338 120.300 0.000 0.000 2.263 65 Y HA -0.048 4.502 4.550 -0.000 0.000 0.292 65 Y C 2.669 178.541 175.900 -0.046 0.000 1.130 65 Y CA 1.053 59.133 58.100 -0.033 0.000 1.179 65 Y CB -0.889 37.544 38.460 -0.044 0.000 0.998 65 Y HN 0.078 nan 8.280 nan 0.000 0.532 66 G N 0.004 108.878 108.800 0.124 0.000 2.418 66 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 66 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 66 G C 1.559 176.463 174.900 0.007 0.000 1.158 66 G CA 1.162 46.386 45.100 0.207 0.000 0.771 66 G HN 0.290 nan 8.290 nan 0.000 0.545 67 N N 0.441 119.005 118.700 -0.226 0.000 2.080 67 N HA -0.067 4.673 4.740 -0.000 0.000 0.189 67 N C 2.130 177.286 175.510 -0.590 0.000 1.036 67 N CA 0.872 53.590 53.050 -0.553 0.000 0.846 67 N CB -0.500 37.364 38.487 -1.038 0.000 1.015 67 N HN 0.307 nan 8.380 nan 0.000 0.423 68 R N 0.702 120.800 120.500 -0.670 0.000 2.170 68 R HA -0.086 4.254 4.340 -0.000 0.000 0.242 68 R C 2.184 178.408 176.300 -0.128 0.000 1.145 68 R CA 1.292 57.167 56.100 -0.374 0.000 0.984 68 R CB -0.183 29.994 30.300 -0.204 0.000 0.869 68 R HN 0.132 nan 8.270 nan 0.000 0.455 69 S N 0.003 115.729 115.700 0.043 0.000 2.355 69 S HA -0.114 4.356 4.470 -0.000 0.000 0.222 69 S C 1.781 176.491 174.600 0.184 0.000 1.031 69 S CA 0.992 59.328 58.200 0.227 0.000 0.993 69 S CB -0.219 63.092 63.200 0.186 0.000 0.859 69 S HN 0.342 nan 8.310 nan 0.000 0.453 70 L N 2.086 123.353 121.223 0.073 0.000 2.017 70 L HA 0.101 4.441 4.340 -0.000 0.000 0.208 70 L C 2.608 179.565 176.870 0.145 0.000 1.073 70 L CA 2.142 57.046 54.840 0.107 0.000 0.745 70 L CB -1.419 40.659 42.059 0.032 0.000 0.894 70 L HN 0.360 nan 8.230 nan 0.000 0.432 71 A N -1.519 121.381 122.820 0.133 0.000 1.917 71 A HA -0.286 4.034 4.320 -0.000 0.000 0.219 71 A C 2.233 179.801 177.584 -0.027 0.000 1.182 71 A CA 2.065 54.194 52.037 0.152 0.000 0.633 71 A CB -1.174 17.949 19.000 0.205 0.000 0.819 71 A HN 0.598 nan 8.150 nan 0.000 0.448 72 Y N -0.864 119.488 120.300 0.087 0.000 2.293 72 Y HA -0.147 4.403 4.550 -0.000 0.000 0.291 72 Y C 2.324 178.211 175.900 -0.022 0.000 1.137 72 Y CA 0.356 58.485 58.100 0.047 0.000 1.202 72 Y CB -0.034 38.497 38.460 0.119 0.000 0.990 72 Y HN 0.174 nan 8.280 nan 0.000 0.537 73 L N 0.025 121.365 121.223 0.194 0.000 1.994 73 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 73 L C 2.287 179.191 176.870 0.057 0.000 1.071 73 L CA 1.737 56.693 54.840 0.193 0.000 0.745 73 L CB -1.077 41.124 42.059 0.236 0.000 0.892 73 L HN 0.242 nan 8.230 nan 0.000 0.431 74 R N -0.305 120.140 120.500 -0.092 0.000 2.159 74 R HA -0.100 4.240 4.340 -0.000 0.000 0.237 74 R C 1.754 177.938 176.300 -0.194 0.000 1.131 74 R CA 1.453 57.380 56.100 -0.289 0.000 0.982 74 R CB -1.207 28.484 30.300 -1.016 0.000 0.868 74 R HN 0.577 nan 8.270 nan 0.000 0.453 75 T N -3.036 111.435 114.554 -0.140 0.000 3.145 75 T HA 0.206 4.556 4.350 -0.000 0.000 0.255 75 T C 0.282 174.891 174.700 -0.152 0.000 1.039 75 T CA -0.241 61.819 62.100 -0.067 0.000 0.928 75 T CB 0.163 69.033 68.868 0.004 0.000 1.029 75 T HN 0.253 nan 8.240 nan 0.000 0.554 76 E N -1.007 119.025 120.200 -0.280 0.000 3.286 76 E HA -0.169 4.181 4.350 -0.000 0.000 0.292 76 E C -0.546 175.592 176.600 -0.770 0.000 0.928 76 E CA 0.442 56.431 56.400 -0.685 0.000 0.982 76 E CB -2.219 27.269 29.700 -0.353 0.000 1.500 76 E HN 0.671 nan 8.360 nan 0.000 0.441 77 C N 1.633 120.684 119.300 -0.414 0.000 2.700 77 C HA 0.195 4.655 4.460 -0.000 0.000 0.529 77 C C 1.585 176.463 174.990 -0.187 0.000 1.093 77 C CA -0.526 58.321 59.018 -0.284 0.000 1.320 77 C CB -2.044 25.605 27.740 -0.151 0.000 1.478 77 C HN 0.355 nan 8.230 nan 0.000 0.598 78 Y N 1.294 121.639 120.300 0.075 0.000 2.151 78 Y HA -0.190 4.360 4.550 -0.000 0.000 0.284 78 Y C 2.565 178.496 175.900 0.052 0.000 1.166 78 Y CA 1.322 59.478 58.100 0.094 0.000 1.163 78 Y CB -0.485 38.050 38.460 0.126 0.000 0.974 78 Y HN 0.610 nan 8.280 nan 0.000 0.511 79 G N -0.439 108.446 108.800 0.142 0.000 2.545 79 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.217 79 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.217 79 G C 1.385 176.373 174.900 0.147 0.000 1.218 79 G CA 1.245 46.410 45.100 0.109 0.000 0.787 79 G HN 0.511 nan 8.290 nan 0.000 0.571 80 Y N 1.228 121.390 120.300 -0.230 0.000 2.241 80 Y HA -0.159 4.391 4.550 -0.000 0.000 0.286 80 Y C 3.300 179.030 175.900 -0.284 0.000 1.166 80 Y CA 0.284 58.109 58.100 -0.460 0.000 1.203 80 Y CB -0.071 37.678 38.460 -1.185 0.000 0.977 80 Y HN 0.321 nan 8.280 nan 0.000 0.529 81 A N 0.265 123.138 122.820 0.087 0.000 1.858 81 A HA -0.242 4.078 4.320 -0.000 0.000 0.216 81 A C 2.098 179.790 177.584 0.179 0.000 1.190 81 A CA 1.671 53.861 52.037 0.254 0.000 0.617 81 A CB -1.065 18.119 19.000 0.306 0.000 0.827 81 A HN 0.440 nan 8.150 nan 0.000 0.443 82 L N 0.210 121.517 121.223 0.139 0.000 2.081 82 L HA -0.096 4.244 4.340 -0.000 0.000 0.212 82 L C 2.329 179.227 176.870 0.047 0.000 1.080 82 L CA 2.373 57.264 54.840 0.084 0.000 0.754 82 L CB -0.959 41.139 42.059 0.065 0.000 0.893 82 L HN 0.319 nan 8.230 nan 0.000 0.433 83 G N -1.433 107.392 108.800 0.041 0.000 2.404 83 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.215 83 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.215 83 G C 1.365 176.277 174.900 0.020 0.000 1.174 83 G CA 0.716 45.816 45.100 -0.000 0.000 0.780 83 G HN 0.417 nan 8.290 nan 0.000 0.537 84 D N 0.876 121.342 120.400 0.110 0.000 2.144 84 D HA -0.030 4.610 4.640 -0.000 0.000 0.200 84 D C 2.834 179.206 176.300 0.120 0.000 0.978 84 D CA 1.037 55.162 54.000 0.208 0.000 0.833 84 D CB -0.075 40.925 40.800 0.333 0.000 0.961 84 D HN 0.285 nan 8.370 nan 0.000 0.470 85 A N 0.582 123.459 122.820 0.095 0.000 1.845 85 A HA -0.173 4.147 4.320 -0.000 0.000 0.215 85 A C 2.423 179.982 177.584 -0.042 0.000 1.195 85 A CA 2.084 54.152 52.037 0.051 0.000 0.616 85 A CB -1.056 17.976 19.000 0.054 0.000 0.832 85 A HN 0.149 nan 8.150 nan 0.000 0.443 86 T N -0.727 113.792 114.554 -0.059 0.000 2.635 86 T HA -0.205 4.145 4.350 -0.000 0.000 0.267 86 T C 2.162 176.767 174.700 -0.159 0.000 1.040 86 T CA 2.089 64.126 62.100 -0.105 0.000 1.156 86 T CB -0.271 68.550 68.868 -0.079 0.000 0.863 86 T HN 0.484 nan 8.240 nan 0.000 0.430 87 R N 1.435 121.817 120.500 -0.197 0.000 2.120 87 R HA 0.096 4.436 4.340 -0.000 0.000 0.234 87 R C 2.241 178.306 176.300 -0.391 0.000 1.123 87 R CA 1.689 57.576 56.100 -0.355 0.000 0.975 87 R CB -0.927 29.033 30.300 -0.567 0.000 0.866 87 R HN 0.367 nan 8.270 nan 0.000 0.446 88 A N 0.233 122.899 122.820 -0.257 0.000 1.930 88 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 88 A C 2.193 179.659 177.584 -0.196 0.000 1.175 88 A CA 1.469 53.390 52.037 -0.193 0.000 0.627 88 A CB -0.462 18.526 19.000 -0.019 0.000 0.815 88 A HN 0.362 nan 8.150 nan 0.000 0.443 89 I N -0.522 119.925 120.570 -0.204 0.000 2.830 89 I HA -0.173 3.997 4.170 -0.000 0.000 0.263 89 I C 2.203 178.210 176.117 -0.184 0.000 1.230 89 I CA 0.986 62.119 61.300 -0.278 0.000 1.480 89 I CB -0.283 37.447 38.000 -0.451 0.000 1.095 89 I HN 0.433 nan 8.210 nan 0.000 0.455 90 E N 0.862 120.955 120.200 -0.178 0.000 2.086 90 E HA -0.026 4.324 4.350 -0.000 0.000 0.190 90 E C 1.901 178.421 176.600 -0.133 0.000 0.975 90 E CA 0.758 57.074 56.400 -0.140 0.000 0.813 90 E CB 0.061 29.668 29.700 -0.156 0.000 0.768 90 E HN 0.428 nan 8.360 nan 0.000 0.457 91 L N 0.977 122.095 121.223 -0.176 0.000 2.650 91 L HA 0.077 4.417 4.340 -0.000 0.000 0.235 91 L C 0.147 176.942 176.870 -0.125 0.000 1.149 91 L CA 0.259 55.006 54.840 -0.155 0.000 0.887 91 L CB 0.058 42.001 42.059 -0.193 0.000 1.021 91 L HN 0.044 nan 8.230 nan 0.000 0.441 92 D N -0.454 119.886 120.400 -0.101 0.000 2.115 92 D HA -0.000 4.640 4.640 -0.000 0.000 0.161 92 D C -0.004 176.301 176.300 0.008 0.000 1.181 92 D CA -0.201 53.772 54.000 -0.045 0.000 0.868 92 D CB 0.837 41.595 40.800 -0.070 0.000 2.440 92 D HN -0.096 nan 8.370 nan 0.000 0.502 93 K N 1.449 121.883 120.400 0.056 0.000 2.487 93 K HA 0.069 4.389 4.320 -0.000 0.000 0.192 93 K C 0.999 177.750 176.600 0.252 0.000 1.027 93 K CA 0.231 56.608 56.287 0.150 0.000 1.054 93 K CB 0.616 33.191 32.500 0.126 0.000 0.824 93 K HN 0.091 nan 8.250 nan 0.000 0.510 94 K N 0.056 120.569 120.400 0.188 0.000 2.397 94 K HA 0.032 4.352 4.320 -0.000 0.000 0.202 94 K C -0.286 176.464 176.600 0.250 0.000 1.022 94 K CA -0.096 56.306 56.287 0.191 0.000 1.141 94 K CB 0.073 32.644 32.500 0.120 0.000 0.857 94 K HN 0.061 nan 8.250 nan 0.000 0.514 95 Y N 2.913 123.273 120.300 0.099 0.000 2.636 95 Y HA 0.070 4.620 4.550 -0.000 0.000 0.334 95 Y C 1.232 177.211 175.900 0.133 0.000 1.286 95 Y CA -1.185 56.954 58.100 0.065 0.000 1.688 95 Y CB -0.301 38.147 38.460 -0.020 0.000 1.662 95 Y HN -0.115 nan 8.280 nan 0.000 0.465 96 I N 2.183 122.800 120.570 0.079 0.000 2.185 96 I HA -0.366 3.804 4.170 -0.000 0.000 0.246 96 I C 2.095 178.193 176.117 -0.033 0.000 1.088 96 I CA 1.249 62.598 61.300 0.083 0.000 1.347 96 I CB -0.575 37.464 38.000 0.064 0.000 1.041 96 I HN 0.481 nan 8.210 nan 0.000 0.415 97 K N 0.804 120.995 120.400 -0.348 0.000 2.020 97 K HA -0.180 4.140 4.320 -0.000 0.000 0.212 97 K C 2.186 178.663 176.600 -0.206 0.000 1.050 97 K CA 1.650 57.729 56.287 -0.347 0.000 0.929 97 K CB -1.274 30.724 32.500 -0.837 0.000 0.714 97 K HN 0.443 nan 8.250 nan 0.000 0.443 98 G N 0.688 109.288 108.800 -0.335 0.000 2.513 98 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.219 98 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.219 98 G C 1.475 176.320 174.900 -0.091 0.000 1.160 98 G CA 1.171 46.286 45.100 0.025 0.000 0.767 98 G HN 0.264 nan 8.290 nan 0.000 0.571 99 Y N -0.487 119.783 120.300 -0.050 0.000 2.181 99 Y HA -0.073 4.477 4.550 -0.000 0.000 0.288 99 Y C 2.635 178.461 175.900 -0.123 0.000 1.146 99 Y CA 1.334 59.355 58.100 -0.132 0.000 1.164 99 Y CB -0.589 37.727 38.460 -0.240 0.000 0.982 99 Y HN 0.307 nan 8.280 nan 0.000 0.515 100 Y N -0.445 119.930 120.300 0.125 0.000 2.133 100 Y HA -0.213 4.337 4.550 -0.000 0.000 0.287 100 Y C 2.507 178.445 175.900 0.065 0.000 1.134 100 Y CA 0.763 58.926 58.100 0.105 0.000 1.133 100 Y CB -0.129 38.394 38.460 0.105 0.000 0.987 100 Y HN -0.116 nan 8.280 nan 0.000 0.502 101 R N 0.275 120.907 120.500 0.220 0.000 2.117 101 R HA -0.215 4.125 4.340 -0.000 0.000 0.243 101 R C 2.203 178.577 176.300 0.123 0.000 1.143 101 R CA 1.604 57.798 56.100 0.157 0.000 0.968 101 R CB -0.642 29.737 30.300 0.131 0.000 0.863 101 R HN 0.385 nan 8.270 nan 0.000 0.444 102 R N 0.614 121.157 120.500 0.072 0.000 2.073 102 R HA -0.019 4.321 4.340 -0.000 0.000 0.229 102 R C 2.227 178.522 176.300 -0.008 0.000 1.120 102 R CA 1.231 57.347 56.100 0.027 0.000 0.967 102 R CB -0.202 30.085 30.300 -0.021 0.000 0.862 102 R HN 0.184 nan 8.270 nan 0.000 0.436 103 A N 1.109 123.895 122.820 -0.056 0.000 1.865 103 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 103 A C 2.430 179.994 177.584 -0.034 0.000 1.191 103 A CA 1.896 53.815 52.037 -0.196 0.000 0.623 103 A CB -1.128 17.558 19.000 -0.523 0.000 0.826 103 A HN 0.545 nan 8.150 nan 0.000 0.444 104 A N -0.416 122.452 122.820 0.081 0.000 1.917 104 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 104 A C 2.455 180.074 177.584 0.059 0.000 1.182 104 A CA 2.428 54.530 52.037 0.107 0.000 0.633 104 A CB -1.073 18.021 19.000 0.156 0.000 0.819 104 A HN 0.513 nan 8.150 nan 0.000 0.448 105 S N 0.549 116.303 115.700 0.090 0.000 2.353 105 S HA -0.194 4.276 4.470 -0.000 0.000 0.222 105 S C 1.937 176.542 174.600 0.009 0.000 1.035 105 S CA 1.404 59.668 58.200 0.107 0.000 1.025 105 S CB -0.552 62.726 63.200 0.131 0.000 0.902 105 S HN 0.688 nan 8.310 nan 0.000 0.440 106 N N 1.384 120.075 118.700 -0.015 0.000 2.058 106 N HA -0.034 4.706 4.740 -0.000 0.000 0.191 106 N C 1.792 177.273 175.510 -0.048 0.000 1.037 106 N CA 1.164 54.184 53.050 -0.049 0.000 0.848 106 N CB -0.437 37.999 38.487 -0.084 0.000 1.021 106 N HN 0.329 nan 8.380 nan 0.000 0.422 107 M N 1.107 120.688 119.600 -0.031 0.000 2.110 107 M HA -0.184 4.296 4.480 -0.000 0.000 0.257 107 M C 2.343 178.594 176.300 -0.081 0.000 1.071 107 M CA 1.568 56.858 55.300 -0.017 0.000 1.096 107 M CB -1.227 31.381 32.600 0.014 0.000 1.300 107 M HN 0.128 nan 8.290 nan 0.000 0.411 108 A N 0.210 122.914 122.820 -0.195 0.000 1.986 108 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 108 A C 2.117 179.573 177.584 -0.214 0.000 1.171 108 A CA 1.523 53.331 52.037 -0.382 0.000 0.640 108 A CB -0.954 17.309 19.000 -1.227 0.000 0.811 108 A HN 0.555 nan 8.150 nan 0.000 0.451 109 L N -1.730 119.416 121.223 -0.128 0.000 2.591 109 L HA 0.214 4.554 4.340 -0.000 0.000 0.228 109 L C 1.823 178.704 176.870 0.019 0.000 1.133 109 L CA 0.498 55.320 54.840 -0.030 0.000 0.880 109 L CB -0.233 41.811 42.059 -0.025 0.000 1.033 109 L HN 0.579 nan 8.230 nan 0.000 0.450 110 G N 0.574 109.397 108.800 0.038 0.000 2.199 110 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.254 110 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.254 110 G C 0.351 175.369 174.900 0.196 0.000 0.982 110 G CA 0.118 45.292 45.100 0.123 0.000 0.632 110 G HN 0.512 nan 8.290 nan 0.000 0.529 111 K N 1.740 122.159 120.400 0.032 0.000 2.163 111 K HA 0.365 4.685 4.320 -0.000 0.000 0.267 111 K C 1.526 177.987 176.600 -0.232 0.000 1.098 111 K CA 0.207 56.370 56.287 -0.206 0.000 1.062 111 K CB -0.339 32.012 32.500 -0.247 0.000 1.033 111 K HN 0.408 nan 8.250 nan 0.000 0.396 112 F N 1.409 121.364 119.950 0.008 0.000 2.008 112 F HA -0.251 4.276 4.527 -0.000 0.000 0.297 112 F C 2.059 177.866 175.800 0.012 0.000 1.156 112 F CA 0.898 58.907 58.000 0.015 0.000 1.191 112 F CB -0.858 38.153 39.000 0.018 0.000 0.955 112 F HN 0.219 nan 8.300 nan 0.000 0.497 113 R N 0.965 121.328 120.500 -0.228 0.000 2.083 113 R HA -0.060 4.280 4.340 -0.000 0.000 0.237 113 R C 2.561 178.771 176.300 -0.151 0.000 1.137 113 R CA 1.307 57.342 56.100 -0.108 0.000 0.951 113 R CB -1.106 29.134 30.300 -0.099 0.000 0.851 113 R HN 0.485 nan 8.270 nan 0.000 0.434 114 A N 1.372 124.031 122.820 -0.269 0.000 1.948 114 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 114 A C 2.360 179.856 177.584 -0.146 0.000 1.177 114 A CA 1.976 53.902 52.037 -0.185 0.000 0.636 114 A CB -0.629 18.245 19.000 -0.209 0.000 0.815 114 A HN 0.447 nan 8.150 nan 0.000 0.449 115 A N -0.972 121.759 122.820 -0.148 0.000 1.898 115 A HA 0.130 4.450 4.320 -0.000 0.000 0.214 115 A C 2.057 179.509 177.584 -0.220 0.000 1.183 115 A CA 1.439 53.355 52.037 -0.202 0.000 0.622 115 A CB -0.540 18.396 19.000 -0.106 0.000 0.824 115 A HN 0.609 nan 8.150 nan 0.000 0.444 116 L N 0.374 121.589 121.223 -0.015 0.000 2.012 116 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 116 L C 2.372 179.312 176.870 0.117 0.000 1.073 116 L CA 1.939 56.840 54.840 0.102 0.000 0.748 116 L CB -0.721 41.363 42.059 0.041 0.000 0.891 116 L HN 0.354 nan 8.230 nan 0.000 0.431 117 R N -0.506 120.018 120.500 0.040 0.000 2.159 117 R HA -0.187 4.153 4.340 -0.000 0.000 0.237 117 R C 1.758 178.064 176.300 0.010 0.000 1.131 117 R CA 1.672 57.800 56.100 0.047 0.000 0.982 117 R CB -0.456 29.848 30.300 0.007 0.000 0.868 117 R HN 0.514 nan 8.270 nan 0.000 0.453 118 D N -0.873 119.483 120.400 -0.072 0.000 2.162 118 D HA -0.103 4.537 4.640 -0.000 0.000 0.203 118 D C 1.375 177.607 176.300 -0.114 0.000 0.967 118 D CA 0.920 54.859 54.000 -0.102 0.000 0.840 118 D CB -0.011 40.693 40.800 -0.160 0.000 0.972 118 D HN 0.150 nan 8.370 nan 0.000 0.482 119 Y N 1.282 121.614 120.300 0.053 0.000 2.181 119 Y HA -0.098 4.452 4.550 -0.000 0.000 0.288 119 Y C 2.295 178.244 175.900 0.082 0.000 1.146 119 Y CA 0.826 58.975 58.100 0.082 0.000 1.164 119 Y CB -0.573 38.006 38.460 0.199 0.000 0.982 119 Y HN 0.052 nan 8.280 nan 0.000 0.515 120 E N -0.203 120.199 120.200 0.336 0.000 2.077 120 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 120 E C 1.587 178.118 176.600 -0.115 0.000 0.989 120 E CA 1.871 58.303 56.400 0.054 0.000 0.800 120 E CB -0.060 29.756 29.700 0.194 0.000 0.746 120 E HN 0.409 nan 8.360 nan 0.000 0.452 121 T N 0.151 114.620 114.554 -0.140 0.000 3.007 121 T HA -0.058 4.292 4.350 -0.000 0.000 0.270 121 T C 1.748 176.211 174.700 -0.395 0.000 1.107 121 T CA 0.807 62.736 62.100 -0.285 0.000 1.118 121 T CB 0.166 68.797 68.868 -0.394 0.000 0.889 121 T HN 0.019 nan 8.240 nan 0.000 0.506 122 V N 0.503 120.219 119.914 -0.329 0.000 2.374 122 V HA 0.016 4.136 4.120 -0.000 0.000 0.241 122 V C 2.439 178.422 176.094 -0.186 0.000 1.034 122 V CA 0.698 62.810 62.300 -0.314 0.000 1.037 122 V CB -0.425 31.205 31.823 -0.323 0.000 0.682 122 V HN 0.279 nan 8.190 nan 0.000 0.463 123 V N -0.035 119.800 119.914 -0.133 0.000 3.140 123 V HA -0.241 3.879 4.120 -0.000 0.000 0.269 123 V C 2.139 178.131 176.094 -0.170 0.000 1.149 123 V CA 1.983 64.204 62.300 -0.132 0.000 1.162 123 V CB -0.568 31.150 31.823 -0.175 0.000 0.756 123 V HN 0.552 nan 8.190 nan 0.000 0.523 124 K N -1.168 119.122 120.400 -0.183 0.000 2.172 124 K HA 0.100 4.420 4.320 -0.000 0.000 0.203 124 K C 1.875 178.388 176.600 -0.145 0.000 1.040 124 K CA 1.055 57.241 56.287 -0.169 0.000 0.974 124 K CB -0.200 32.200 32.500 -0.165 0.000 0.857 124 K HN 0.304 nan 8.250 nan 0.000 0.464 125 V N 1.913 121.737 119.914 -0.150 0.000 2.913 125 V HA -0.105 4.015 4.120 -0.000 0.000 0.260 125 V C 0.111 176.158 176.094 -0.080 0.000 1.098 125 V CA 1.469 63.702 62.300 -0.111 0.000 1.121 125 V CB -0.210 31.539 31.823 -0.123 0.000 0.714 125 V HN 0.159 nan 8.190 nan 0.000 0.487 126 K N 0.597 120.943 120.400 -0.090 0.000 2.842 126 K HA 0.304 4.624 4.320 -0.000 0.000 0.176 126 K C -1.996 174.550 176.600 -0.090 0.000 1.080 126 K CA -1.298 54.958 56.287 -0.052 0.000 0.954 126 K CB 1.591 34.085 32.500 -0.011 0.000 1.203 126 K HN 0.202 nan 8.250 nan 0.000 0.611 127 P HA -0.182 nan 4.420 nan 0.000 0.215 127 P C 0.475 177.594 177.300 -0.301 0.000 1.157 127 P CA 1.275 64.200 63.100 -0.292 0.000 0.863 127 P CB 0.163 31.595 31.700 -0.447 0.000 0.787 128 H N -0.655 118.407 119.070 -0.014 0.000 2.555 128 H HA 0.174 4.730 4.556 -0.000 0.000 0.283 128 H C -0.132 175.198 175.328 0.003 0.000 1.037 128 H CA -0.019 56.026 56.048 -0.006 0.000 1.169 128 H CB -0.649 29.110 29.762 -0.004 0.000 1.375 128 H HN 0.220 nan 8.280 nan 0.000 0.582 129 D N 1.687 122.126 120.400 0.064 0.000 2.393 129 D HA 0.098 4.738 4.640 -0.000 0.000 0.232 129 D C -0.088 176.245 176.300 0.056 0.000 1.192 129 D CA -0.447 53.592 54.000 0.066 0.000 0.882 129 D CB 0.599 41.438 40.800 0.065 0.000 1.038 129 D HN 0.127 nan 8.370 nan 0.000 0.499 130 K N 2.659 123.092 120.400 0.055 0.000 2.188 130 K HA 0.180 4.500 4.320 -0.000 0.000 0.246 130 K C 0.832 177.456 176.600 0.041 0.000 1.026 130 K CA -0.159 56.151 56.287 0.039 0.000 0.871 130 K CB 0.350 32.869 32.500 0.030 0.000 1.042 130 K HN 0.504 nan 8.250 nan 0.000 0.509 131 D N -0.541 119.874 120.400 0.024 0.000 3.821 131 D HA -0.359 4.281 4.640 -0.000 0.000 0.204 131 D C 1.285 177.611 176.300 0.044 0.000 1.303 131 D CA 2.313 56.323 54.000 0.016 0.000 2.340 131 D CB -1.398 39.407 40.800 0.008 0.000 1.233 131 D HN 0.540 nan 8.370 nan 0.000 0.420 132 A N 0.060 122.940 122.820 0.099 0.000 1.997 132 A HA -0.275 4.045 4.320 -0.000 0.000 0.221 132 A C 2.032 179.668 177.584 0.085 0.000 1.172 132 A CA 2.501 54.625 52.037 0.144 0.000 0.645 132 A CB -0.517 18.556 19.000 0.122 0.000 0.813 132 A HN 0.576 nan 8.150 nan 0.000 0.454 133 K N -1.405 119.026 120.400 0.053 0.000 2.137 133 K HA 0.063 4.383 4.320 -0.000 0.000 0.202 133 K C 2.112 178.742 176.600 0.050 0.000 1.052 133 K CA 0.951 57.274 56.287 0.059 0.000 0.961 133 K CB -0.254 32.264 32.500 0.031 0.000 0.741 133 K HN 0.489 nan 8.250 nan 0.000 0.452 134 M N 1.950 121.556 119.600 0.010 0.000 2.202 134 M HA -0.177 4.303 4.480 -0.000 0.000 0.262 134 M C 1.387 177.642 176.300 -0.076 0.000 1.063 134 M CA 1.840 57.126 55.300 -0.024 0.000 1.097 134 M CB -0.169 32.413 32.600 -0.031 0.000 1.382 134 M HN 0.006 nan 8.290 nan 0.000 0.413 135 K N -1.334 118.993 120.400 -0.121 0.000 2.076 135 K HA -0.152 4.168 4.320 -0.000 0.000 0.204 135 K C 1.961 178.319 176.600 -0.402 0.000 1.051 135 K CA 1.326 57.399 56.287 -0.357 0.000 0.949 135 K CB -0.434 31.762 32.500 -0.507 0.000 0.726 135 K HN 0.312 nan 8.250 nan 0.000 0.443 136 Y N 2.525 122.680 120.300 -0.243 0.000 2.145 136 Y HA -0.234 4.316 4.550 -0.000 0.000 0.286 136 Y C 2.067 177.941 175.900 -0.044 0.000 1.145 136 Y CA 1.655 59.711 58.100 -0.073 0.000 1.148 136 Y CB 0.006 38.468 38.460 0.004 0.000 0.981 136 Y HN 0.073 nan 8.280 nan 0.000 0.507 137 Q N -0.662 119.153 119.800 0.025 0.000 2.291 137 Q HA -0.178 4.162 4.340 -0.000 0.000 0.205 137 Q C 1.857 177.799 176.000 -0.096 0.000 0.970 137 Q CA 1.335 57.124 55.803 -0.022 0.000 0.876 137 Q CB 0.003 28.765 28.738 0.041 0.000 0.935 137 Q HN 0.396 nan 8.270 nan 0.000 0.455 138 E N 0.222 120.348 120.200 -0.124 0.000 2.060 138 E HA -0.098 4.252 4.350 -0.000 0.000 0.189 138 E C 1.825 178.359 176.600 -0.109 0.000 0.974 138 E CA 0.562 56.894 56.400 -0.114 0.000 0.808 138 E CB -0.481 29.141 29.700 -0.130 0.000 0.768 138 E HN 0.271 nan 8.360 nan 0.000 0.453 139 C N 0.953 120.168 119.300 -0.142 0.000 2.429 139 C HA -0.069 4.391 4.460 -0.000 0.000 0.277 139 C C 2.513 177.458 174.990 -0.075 0.000 1.262 139 C CA 1.035 60.031 59.018 -0.038 0.000 1.733 139 C CB -1.247 26.559 27.740 0.110 0.000 2.010 139 C HN 0.443 nan 8.230 nan 0.000 0.483 140 N N 0.870 119.443 118.700 -0.211 0.000 2.007 140 N HA -0.166 4.574 4.740 -0.000 0.000 0.197 140 N C 1.739 177.199 175.510 -0.083 0.000 1.050 140 N CA 1.754 54.680 53.050 -0.206 0.000 0.856 140 N CB -0.422 37.886 38.487 -0.298 0.000 1.050 140 N HN 0.602 nan 8.380 nan 0.000 0.423 141 K N 0.451 120.806 120.400 -0.075 0.000 2.077 141 K HA -0.178 4.142 4.320 -0.000 0.000 0.213 141 K C 2.216 178.800 176.600 -0.026 0.000 1.051 141 K CA 1.642 57.902 56.287 -0.045 0.000 0.929 141 K CB -0.320 32.152 32.500 -0.047 0.000 0.715 141 K HN 0.314 nan 8.250 nan 0.000 0.451 142 I N 0.581 121.140 120.570 -0.018 0.000 2.252 142 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 142 I C 2.281 178.406 176.117 0.014 0.000 1.102 142 I CA 0.892 62.193 61.300 0.003 0.000 1.385 142 I CB -0.438 37.575 38.000 0.021 0.000 1.064 142 I HN -0.078 nan 8.210 nan 0.000 0.414 143 V N 1.219 121.157 119.914 0.041 0.000 2.332 143 V HA -0.269 3.850 4.120 -0.000 0.000 0.248 143 V C 2.577 178.691 176.094 0.033 0.000 1.055 143 V CA 1.716 64.063 62.300 0.079 0.000 1.038 143 V CB -0.782 31.112 31.823 0.119 0.000 0.651 143 V HN 0.369 nan 8.190 nan 0.000 0.450 144 K N 0.037 120.453 120.400 0.027 0.000 2.001 144 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 144 K C 2.163 178.803 176.600 0.066 0.000 1.048 144 K CA 1.382 57.695 56.287 0.044 0.000 0.932 144 K CB -0.692 31.826 32.500 0.030 0.000 0.715 144 K HN 0.534 nan 8.250 nan 0.000 0.437 145 Q N 0.844 120.666 119.800 0.038 0.000 2.133 145 Q HA -0.181 4.159 4.340 -0.000 0.000 0.208 145 Q C 1.967 178.022 176.000 0.091 0.000 0.991 145 Q CA 1.369 57.211 55.803 0.064 0.000 0.867 145 Q CB -0.058 28.690 28.738 0.017 0.000 0.911 145 Q HN 0.171 nan 8.270 nan 0.000 0.417 146 K N 0.205 120.600 120.400 -0.009 0.000 2.025 146 K HA -0.066 4.254 4.320 -0.000 0.000 0.207 146 K C 2.031 178.585 176.600 -0.075 0.000 1.049 146 K CA 1.160 57.385 56.287 -0.103 0.000 0.933 146 K CB -0.577 31.723 32.500 -0.334 0.000 0.714 146 K HN 0.185 nan 8.250 nan 0.000 0.438 147 A N 1.305 124.104 122.820 -0.034 0.000 1.865 147 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 147 A C 2.174 179.772 177.584 0.023 0.000 1.191 147 A CA 1.686 53.722 52.037 -0.001 0.000 0.623 147 A CB -0.931 18.096 19.000 0.045 0.000 0.826 147 A HN 0.323 nan 8.150 nan 0.000 0.444 148 F N 1.415 121.349 119.950 -0.028 0.000 2.043 148 F HA -0.148 4.379 4.527 -0.000 0.000 0.297 148 F C 0.931 176.722 175.800 -0.015 0.000 1.121 148 F CA 1.778 59.770 58.000 -0.015 0.000 1.199 148 F CB -0.620 38.374 39.000 -0.010 0.000 0.968 148 F HN 0.313 nan 8.300 nan 0.000 0.478 149 E N 1.832 122.057 120.200 0.042 0.000 2.126 149 E HA -0.065 4.285 4.350 -0.000 0.000 0.261 149 E C -0.537 175.950 176.600 -0.189 0.000 1.180 149 E CA 0.249 56.604 56.400 -0.074 0.000 1.055 149 E CB -0.347 29.439 29.700 0.143 0.000 1.088 149 E HN 0.176 nan 8.360 nan 0.000 0.444 150 R N 1.702 121.990 120.500 -0.354 0.000 2.928 150 R HA 0.362 4.702 4.340 -0.000 0.000 0.248 150 R C -1.464 174.686 176.300 -0.251 0.000 1.796 150 R CA -0.060 55.904 56.100 -0.225 0.000 1.477 150 R CB 0.842 31.030 30.300 -0.186 0.000 1.484 150 R HN 0.384 nan 8.270 nan 0.000 0.623 159 R N 0.216 120.747 120.500 0.051 0.000 2.976 159 R HA -0.318 4.022 4.340 -0.000 0.000 0.357 159 R C 1.487 177.805 176.300 0.031 0.000 0.430 159 R CA 2.658 58.787 56.100 0.047 0.000 1.458 159 R CB -3.071 27.251 30.300 0.037 0.000 1.742 159 R HN 1.637 nan 8.270 nan 0.000 0.315 160 S N -1.925 113.791 115.700 0.026 0.000 2.427 160 S HA -0.350 4.120 4.470 -0.000 0.000 0.239 160 S C 1.844 176.446 174.600 0.003 0.000 1.316 160 S CA 3.181 61.393 58.200 0.020 0.000 1.695 160 S CB -2.301 60.919 63.200 0.032 0.000 2.284 160 S HN 1.976 nan 8.310 nan 0.000 0.684 161 V N 1.862 121.776 119.914 -0.000 0.000 2.594 161 V HA -0.101 4.019 4.120 -0.000 0.000 0.253 161 V C 2.499 178.573 176.094 -0.033 0.000 1.069 161 V CA 1.646 63.934 62.300 -0.020 0.000 1.082 161 V CB -0.927 30.884 31.823 -0.020 0.000 0.680 161 V HN 0.645 nan 8.190 nan 0.000 0.469 162 V N 0.852 120.755 119.914 -0.018 0.000 2.688 162 V HA -0.261 3.859 4.120 -0.000 0.000 0.256 162 V C 2.082 178.160 176.094 -0.027 0.000 1.084 162 V CA 2.272 64.560 62.300 -0.019 0.000 1.103 162 V CB -0.635 31.185 31.823 -0.006 0.000 0.688 162 V HN 0.695 nan 8.190 nan 0.000 0.480 163 D N 0.667 121.049 120.400 -0.030 0.000 2.297 163 D HA -0.028 4.612 4.640 -0.000 0.000 0.233 163 D C 1.403 177.662 176.300 -0.069 0.000 1.056 163 D CA 1.045 55.023 54.000 -0.037 0.000 0.938 163 D CB -0.275 40.511 40.800 -0.023 0.000 1.048 163 D HN 0.478 nan 8.370 nan 0.000 0.442 164 S N 0.764 116.401 115.700 -0.104 0.000 2.536 164 S HA -0.146 4.324 4.470 -0.000 0.000 0.290 164 S C 1.378 175.882 174.600 -0.160 0.000 1.302 164 S CA -0.370 57.721 58.200 -0.183 0.000 1.037 164 S CB 0.439 63.438 63.200 -0.335 0.000 0.804 164 S HN 0.344 nan 8.310 nan 0.000 0.506 165 L N 1.473 122.595 121.223 -0.168 0.000 2.131 165 L HA 0.006 4.346 4.340 -0.000 0.000 0.206 165 L C 1.239 178.030 176.870 -0.132 0.000 1.087 165 L CA 1.655 56.421 54.840 -0.123 0.000 0.767 165 L CB -1.771 40.227 42.059 -0.101 0.000 0.917 165 L HN 0.935 nan 8.230 nan 0.000 0.441 166 D N -1.209 119.078 120.400 -0.189 0.000 3.555 166 D HA -0.311 4.329 4.640 -0.000 0.000 0.255 166 D C 1.694 177.935 176.300 -0.098 0.000 1.942 166 D CA 1.310 55.214 54.000 -0.160 0.000 1.112 166 D CB -0.308 40.409 40.800 -0.138 0.000 0.856 166 D HN -0.012 nan 8.370 nan 0.000 1.027 167 I N 0.481 121.004 120.570 -0.078 0.000 2.705 167 I HA -0.362 3.808 4.170 -0.000 0.000 0.229 167 I C 1.985 178.064 176.117 -0.063 0.000 0.887 167 I CA 2.036 63.295 61.300 -0.067 0.000 1.226 167 I CB -1.380 36.582 38.000 -0.065 0.000 0.945 167 I HN 0.410 nan 8.210 nan 0.000 0.391 168 E N 0.736 120.898 120.200 -0.063 0.000 4.456 168 E HA -0.057 4.293 4.350 -0.000 0.000 0.581 168 E C 1.661 178.229 176.600 -0.052 0.000 0.549 168 E CA 0.812 57.179 56.400 -0.055 0.000 3.939 168 E CB -0.368 29.300 29.700 -0.053 0.000 2.250 168 E HN 0.257 nan 8.360 nan 0.000 0.300 169 S N 0.522 116.193 115.700 -0.048 0.000 2.672 169 S HA -0.105 4.365 4.470 -0.000 0.000 0.250 169 S C 0.788 175.364 174.600 -0.040 0.000 0.975 169 S CA 0.103 58.279 58.200 -0.040 0.000 0.971 169 S CB -0.298 62.880 63.200 -0.037 0.000 0.765 169 S HN 0.208 nan 8.310 nan 0.000 0.543 170 M N 2.388 121.959 119.600 -0.048 0.000 2.284 170 M HA -0.010 4.470 4.480 -0.000 0.000 0.351 170 M C 1.981 178.274 176.300 -0.011 0.000 1.443 170 M CA 0.368 55.647 55.300 -0.035 0.000 1.031 170 M CB 0.109 32.685 32.600 -0.040 0.000 1.893 170 M HN 0.478 nan 8.290 nan 0.000 0.456 171 T N 3.142 117.709 114.554 0.022 0.000 2.413 171 T HA -0.074 4.276 4.350 -0.000 0.000 0.244 171 T C 1.372 176.069 174.700 -0.004 0.000 1.300 171 T CA 1.237 63.357 62.100 0.033 0.000 1.251 171 T CB -0.210 68.707 68.868 0.080 0.000 0.865 171 T HN 0.778 nan 8.240 nan 0.000 0.395 172 I N -1.078 119.486 120.570 -0.011 0.000 1.558 172 I HA -0.159 4.011 4.170 -0.000 0.000 0.310 172 I C -0.344 175.735 176.117 -0.064 0.000 3.209 172 I CA 0.615 61.718 61.300 -0.327 0.000 1.061 172 I CB -0.532 37.324 38.000 -0.240 0.000 2.593 172 I HN 0.869 nan 8.210 nan 0.000 0.697 173 E N -0.841 119.338 120.200 -0.035 0.000 1.659 173 E HA 0.328 4.678 4.350 -0.000 0.000 0.189 173 E C -1.424 175.223 176.600 0.078 0.000 1.829 173 E CA 0.078 56.525 56.400 0.079 0.000 1.111 173 E CB 0.390 30.201 29.700 0.185 0.000 1.579 173 E HN 0.643 nan 8.360 nan 0.000 0.656 174 D N -0.864 119.599 120.400 0.104 0.000 2.097 174 D HA -0.022 4.618 4.640 -0.000 0.000 0.325 174 D C 1.035 177.393 176.300 0.097 0.000 1.087 174 D CA -0.092 53.953 54.000 0.074 0.000 0.917 174 D CB 0.365 41.194 40.800 0.049 0.000 1.784 174 D HN 0.168 nan 8.370 nan 0.000 0.532 175 E N 0.892 121.171 120.200 0.131 0.000 2.077 175 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 175 E C 0.215 176.938 176.600 0.205 0.000 0.989 175 E CA 0.507 56.995 56.400 0.146 0.000 0.800 175 E CB -0.164 29.625 29.700 0.148 0.000 0.746 175 E HN 0.273 nan 8.360 nan 0.000 0.452 176 Y N 1.325 121.705 120.300 0.134 0.000 2.496 176 Y HA 0.019 4.569 4.550 -0.000 0.000 0.334 176 Y C 1.009 176.974 175.900 0.108 0.000 1.080 176 Y CA 0.320 58.530 58.100 0.182 0.000 1.355 176 Y CB 0.684 39.293 38.460 0.247 0.000 1.193 176 Y HN -0.133 nan 8.280 nan 0.000 0.523 177 S N 2.749 118.271 115.700 -0.296 0.000 2.511 177 S HA 0.293 4.763 4.470 -0.000 0.000 0.214 177 S C 1.127 175.243 174.600 -0.805 0.000 0.997 177 S CA -0.031 57.943 58.200 -0.376 0.000 0.908 177 S CB -0.215 62.936 63.200 -0.082 0.000 0.803 177 S HN 0.875 nan 8.310 nan 0.000 0.504 178 G N 2.447 110.342 108.800 -1.509 0.000 2.527 178 G HA2 0.372 4.332 3.960 -0.000 0.000 0.279 178 G HA3 0.372 4.332 3.960 -0.000 0.000 0.279 178 G C -2.788 171.348 174.900 -1.273 0.000 1.374 178 G CA -1.354 42.442 45.100 -2.173 0.000 1.053 178 G HN 0.216 nan 8.290 nan 0.000 0.539 179 P HA 0.083 nan 4.420 nan 0.000 0.256 179 P C -0.626 176.762 177.300 0.147 0.000 1.173 179 P CA 0.793 63.721 63.100 -0.287 0.000 0.768 179 P CB 0.224 31.708 31.700 -0.359 0.000 0.758 180 K N 3.529 123.989 120.400 0.100 0.000 2.394 180 K HA 0.315 4.635 4.320 -0.000 0.000 0.260 180 K C -0.426 176.096 176.600 -0.129 0.000 0.967 180 K CA -1.223 55.090 56.287 0.044 0.000 0.855 180 K CB 1.401 33.888 32.500 -0.021 0.000 1.101 180 K HN 0.251 nan 8.250 nan 0.000 0.433 181 L N 3.079 124.063 121.223 -0.398 0.000 2.499 181 L HA -0.030 4.310 4.340 -0.000 0.000 0.273 181 L C -0.029 176.624 176.870 -0.363 0.000 1.195 181 L CA 0.748 55.147 54.840 -0.734 0.000 0.882 181 L CB 0.045 41.671 42.059 -0.722 0.000 1.133 181 L HN 0.511 nan 8.230 nan 0.000 0.483 182 E N 4.417 124.431 120.200 -0.310 0.000 2.070 182 E HA 0.105 4.455 4.350 -0.000 0.000 0.282 182 E C -0.161 176.338 176.600 -0.168 0.000 1.104 182 E CA 0.087 56.377 56.400 -0.184 0.000 0.876 182 E CB 0.120 29.739 29.700 -0.134 0.000 1.055 182 E HN 0.656 nan 8.360 nan 0.000 0.401 183 D N 2.445 122.761 120.400 -0.140 0.000 3.039 183 D HA -0.191 4.449 4.640 -0.000 0.000 0.222 183 D C 0.500 176.719 176.300 -0.136 0.000 1.179 183 D CA 1.322 55.251 54.000 -0.118 0.000 0.880 183 D CB -1.187 39.555 40.800 -0.097 0.000 1.115 183 D HN 0.876 nan 8.370 nan 0.000 0.416 184 G N -0.278 108.413 108.800 -0.183 0.000 2.370 184 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.295 184 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.295 184 G C 0.585 175.373 174.900 -0.187 0.000 1.045 184 G CA 0.722 45.703 45.100 -0.199 0.000 1.199 184 G HN 0.438 nan 8.290 nan 0.000 0.513 185 K N -0.958 119.307 120.400 -0.224 0.000 2.544 185 K HA 0.480 4.800 4.320 -0.000 0.000 0.213 185 K C 0.827 177.314 176.600 -0.189 0.000 1.392 185 K CA 0.534 56.715 56.287 -0.176 0.000 0.980 185 K CB 0.881 33.297 32.500 -0.139 0.000 1.177 185 K HN 1.222 nan 8.250 nan 0.000 0.570 186 V N 1.579 121.331 119.914 -0.270 0.000 3.478 186 V HA -0.198 3.922 4.120 -0.000 0.000 0.490 186 V C -0.735 175.288 176.094 -0.117 0.000 0.682 186 V CA 1.074 63.265 62.300 -0.182 0.000 2.029 186 V CB -1.364 30.396 31.823 -0.105 0.000 2.466 186 V HN 0.381 nan 8.190 nan 0.000 0.504 187 T N 5.816 120.350 114.554 -0.034 0.000 2.930 187 T HA 0.649 4.999 4.350 -0.000 0.000 0.290 187 T C 1.295 175.962 174.700 -0.055 0.000 1.052 187 T CA -0.280 61.786 62.100 -0.057 0.000 1.017 187 T CB 1.987 70.835 68.868 -0.033 0.000 1.137 187 T HN 0.460 nan 8.240 nan 0.000 0.511 188 I N 0.661 121.186 120.570 -0.074 0.000 2.423 188 I HA -0.193 3.977 4.170 -0.000 0.000 0.254 188 I C 2.305 178.398 176.117 -0.040 0.000 1.151 188 I CA 1.122 62.395 61.300 -0.045 0.000 1.421 188 I CB -0.418 37.593 38.000 0.019 0.000 1.079 188 I HN 0.549 nan 8.210 nan 0.000 0.431 189 S N 0.971 116.658 115.700 -0.020 0.000 2.371 189 S HA -0.140 4.330 4.470 -0.000 0.000 0.224 189 S C 1.844 176.434 174.600 -0.018 0.000 1.029 189 S CA 0.959 59.150 58.200 -0.016 0.000 0.978 189 S CB -0.500 62.697 63.200 -0.005 0.000 0.833 189 S HN 0.444 nan 8.310 nan 0.000 0.466 190 F N 2.432 122.292 119.950 -0.149 0.000 2.186 190 F HA -0.013 4.514 4.527 -0.000 0.000 0.299 190 F C 2.085 177.763 175.800 -0.203 0.000 1.090 190 F CA 1.101 58.998 58.000 -0.173 0.000 1.307 190 F CB -0.350 38.547 39.000 -0.173 0.000 1.019 190 F HN 0.037 nan 8.300 nan 0.000 0.489 191 M N 0.558 119.944 119.600 -0.356 0.000 2.086 191 M HA -0.178 4.302 4.480 -0.000 0.000 0.261 191 M C 2.088 178.170 176.300 -0.364 0.000 1.067 191 M CA 1.634 56.606 55.300 -0.547 0.000 1.116 191 M CB -1.166 31.005 32.600 -0.715 0.000 1.348 191 M HN 0.147 nan 8.290 nan 0.000 0.407 192 K N -0.371 119.909 120.400 -0.199 0.000 2.097 192 K HA -0.163 4.157 4.320 -0.000 0.000 0.205 192 K C 2.002 178.537 176.600 -0.108 0.000 1.050 192 K CA 1.091 57.324 56.287 -0.090 0.000 0.938 192 K CB -0.112 32.366 32.500 -0.037 0.000 0.718 192 K HN 0.414 nan 8.250 nan 0.000 0.442 193 E N 0.888 120.978 120.200 -0.185 0.000 2.047 193 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 193 E C 1.998 178.444 176.600 -0.257 0.000 0.987 193 E CA 0.588 56.873 56.400 -0.191 0.000 0.799 193 E CB 0.040 29.607 29.700 -0.222 0.000 0.752 193 E HN 0.065 nan 8.360 nan 0.000 0.449 194 L N 0.723 121.636 121.223 -0.517 0.000 2.079 194 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 194 L C 2.091 178.753 176.870 -0.347 0.000 1.081 194 L CA 1.758 56.216 54.840 -0.636 0.000 0.752 194 L CB -0.301 41.162 42.059 -0.992 0.000 0.896 194 L HN 0.238 nan 8.230 nan 0.000 0.433 195 M N -1.805 117.732 119.600 -0.105 0.000 2.132 195 M HA -0.166 4.314 4.480 -0.000 0.000 0.263 195 M C 2.249 178.692 176.300 0.239 0.000 1.065 195 M CA 1.306 56.725 55.300 0.198 0.000 1.122 195 M CB -0.512 32.209 32.600 0.202 0.000 1.365 195 M HN 0.291 nan 8.290 nan 0.000 0.411 196 Q N -0.062 119.826 119.800 0.146 0.000 2.050 196 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 196 Q C 1.784 177.933 176.000 0.249 0.000 0.980 196 Q CA 1.580 57.492 55.803 0.181 0.000 0.840 196 Q CB -0.551 28.269 28.738 0.136 0.000 0.898 196 Q HN 0.646 nan 8.270 nan 0.000 0.424 197 W N 0.158 121.426 121.300 -0.053 0.000 2.298 197 W HA -0.319 4.341 4.660 -0.000 0.000 0.328 197 W C 1.926 178.488 176.519 0.071 0.000 1.259 197 W CA 1.486 58.797 57.345 -0.057 0.000 1.251 197 W CB -0.733 28.591 29.460 -0.225 0.000 1.161 197 W HN 0.273 nan 8.180 nan 0.000 0.466 198 Y N 0.174 120.555 120.300 0.134 0.000 2.256 198 Y HA -0.312 4.238 4.550 -0.000 0.000 0.288 198 Y C 2.651 178.507 175.900 -0.074 0.000 1.155 198 Y CA 1.378 59.396 58.100 -0.136 0.000 1.203 198 Y CB -0.476 37.721 38.460 -0.439 0.000 0.980 198 Y HN 0.020 nan 8.280 nan 0.000 0.530 199 K N 0.320 120.902 120.400 0.303 0.000 2.209 199 K HA -0.151 4.169 4.320 -0.000 0.000 0.204 199 K C -0.021 176.791 176.600 0.354 0.000 1.048 199 K CA 1.435 57.942 56.287 0.366 0.000 0.940 199 K CB 0.045 32.733 32.500 0.314 0.000 0.729 199 K HN 0.244 nan 8.250 nan 0.000 0.451 200 D N 1.189 121.696 120.400 0.179 0.000 2.895 200 D HA 0.056 4.696 4.640 -0.000 0.000 0.258 200 D C -0.189 176.097 176.300 -0.023 0.000 1.311 200 D CA -0.096 53.947 54.000 0.071 0.000 0.843 200 D CB 0.715 41.507 40.800 -0.013 0.000 1.055 200 D HN 0.094 nan 8.370 nan 0.000 0.486 201 Q N 0.789 120.635 119.800 0.077 0.000 1.202 201 Q HA -0.302 4.038 4.340 -0.000 0.000 0.374 201 Q C -0.576 175.328 176.000 -0.160 0.000 1.006 201 Q CA 1.096 56.916 55.803 0.028 0.000 0.589 201 Q CB -0.519 28.234 28.738 0.025 0.000 4.807 201 Q HN 0.425 nan 8.270 nan 0.000 0.528 202 K N -0.416 119.857 120.400 -0.210 0.000 6.806 202 K HA -0.167 4.153 4.320 -0.000 0.000 0.764 202 K C -1.006 175.531 176.600 -0.104 0.000 2.469 202 K CA 0.987 57.023 56.287 -0.418 0.000 1.793 202 K CB -0.923 30.735 32.500 -1.405 0.000 2.301 202 K HN 0.609 nan 8.250 nan 0.000 0.246 203 K N 2.405 122.905 120.400 0.167 0.000 2.095 203 K HA 0.579 4.899 4.320 -0.000 0.000 0.252 203 K C -0.012 177.002 176.600 0.690 0.000 0.977 203 K CA -1.177 55.349 56.287 0.398 0.000 0.900 203 K CB 1.177 33.734 32.500 0.096 0.000 1.060 203 K HN 0.340 nan 8.250 nan 0.000 0.449 204 L N 1.657 123.292 121.223 0.687 0.000 2.472 204 L HA 0.077 4.417 4.340 -0.000 0.000 0.260 204 L C 0.121 177.212 176.870 0.369 0.000 1.209 204 L CA 0.133 55.296 54.840 0.538 0.000 0.817 204 L CB 0.405 42.724 42.059 0.435 0.000 1.106 204 L HN 0.723 nan 8.230 nan 0.000 0.479 205 H N 3.246 122.294 119.070 -0.038 0.000 2.683 205 H HA 0.168 4.724 4.556 -0.000 0.000 0.339 205 H C 0.865 176.200 175.328 0.012 0.000 1.081 205 H CA 0.260 56.134 56.048 -0.290 0.000 1.432 205 H CB 0.870 30.131 29.762 -0.836 0.000 1.462 205 H HN 0.688 nan 8.280 nan 0.000 0.557 206 R N 3.121 123.514 120.500 -0.178 0.000 2.140 206 R HA -0.229 4.111 4.340 -0.000 0.000 0.250 206 R C 2.113 178.565 176.300 0.254 0.000 1.150 206 R CA 1.905 58.025 56.100 0.034 0.000 0.966 206 R CB -0.114 30.231 30.300 0.075 0.000 0.869 206 R HN 0.589 nan 8.270 nan 0.000 0.445 207 K N 0.652 121.300 120.400 0.413 0.000 2.152 207 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 207 K C 1.953 178.645 176.600 0.152 0.000 1.048 207 K CA 1.624 58.073 56.287 0.270 0.000 0.933 207 K CB -0.006 32.602 32.500 0.180 0.000 0.721 207 K HN 0.240 nan 8.250 nan 0.000 0.447 208 C N -0.063 119.327 119.300 0.151 0.000 2.486 208 C HA 0.109 4.569 4.460 -0.000 0.000 0.279 208 C C 2.829 177.854 174.990 0.059 0.000 1.302 208 C CA 0.574 59.630 59.018 0.062 0.000 1.720 208 C CB -0.629 27.177 27.740 0.109 0.000 2.030 208 C HN 0.631 nan 8.230 nan 0.000 0.490 209 A N -0.233 122.611 122.820 0.041 0.000 1.865 209 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 209 A C 1.904 179.360 177.584 -0.213 0.000 1.191 209 A CA 1.783 53.757 52.037 -0.106 0.000 0.623 209 A CB -1.101 17.669 19.000 -0.384 0.000 0.826 209 A HN 0.658 nan 8.150 nan 0.000 0.444 210 Y N 0.014 120.197 120.300 -0.196 0.000 2.165 210 Y HA -0.272 4.278 4.550 -0.000 0.000 0.286 210 Y C 2.862 178.670 175.900 -0.154 0.000 1.155 210 Y CA 2.024 60.002 58.100 -0.203 0.000 1.164 210 Y CB -0.310 38.052 38.460 -0.163 0.000 0.978 210 Y HN 0.428 nan 8.280 nan 0.000 0.513 211 Q N -0.141 119.683 119.800 0.041 0.000 2.050 211 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 211 Q C 2.287 178.253 176.000 -0.056 0.000 0.980 211 Q CA 1.851 57.639 55.803 -0.026 0.000 0.840 211 Q CB -0.266 28.438 28.738 -0.056 0.000 0.898 211 Q HN 0.539 nan 8.270 nan 0.000 0.424 212 I N 0.606 121.149 120.570 -0.045 0.000 2.179 212 I HA -0.302 3.868 4.170 -0.000 0.000 0.242 212 I C 2.157 178.225 176.117 -0.081 0.000 1.088 212 I CA 1.116 62.401 61.300 -0.024 0.000 1.357 212 I CB -0.246 37.801 38.000 0.079 0.000 1.051 212 I HN 0.239 nan 8.210 nan 0.000 0.409 213 L N -0.166 120.975 121.223 -0.136 0.000 2.083 213 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 213 L C 2.554 179.307 176.870 -0.194 0.000 1.083 213 L CA 1.015 55.710 54.840 -0.241 0.000 0.752 213 L CB -0.613 41.213 42.059 -0.389 0.000 0.899 213 L HN 0.121 nan 8.230 nan 0.000 0.433 214 V N -0.439 119.401 119.914 -0.122 0.000 2.427 214 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 214 V C 2.394 178.425 176.094 -0.105 0.000 1.051 214 V CA 1.539 63.783 62.300 -0.094 0.000 1.048 214 V CB -0.454 31.334 31.823 -0.059 0.000 0.666 214 V HN 0.507 nan 8.190 nan 0.000 0.456 215 Q N -0.874 118.865 119.800 -0.103 0.000 2.123 215 Q HA -0.096 4.244 4.340 -0.000 0.000 0.199 215 Q C 2.375 178.311 176.000 -0.106 0.000 0.966 215 Q CA 1.289 57.035 55.803 -0.096 0.000 0.845 215 Q CB -0.243 28.446 28.738 -0.081 0.000 0.907 215 Q HN 0.505 nan 8.270 nan 0.000 0.439 216 V N 1.408 121.235 119.914 -0.145 0.000 2.427 216 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 216 V C 2.291 178.289 176.094 -0.160 0.000 1.051 216 V CA 1.754 63.947 62.300 -0.178 0.000 1.048 216 V CB -0.228 31.353 31.823 -0.403 0.000 0.666 216 V HN 0.277 nan 8.190 nan 0.000 0.456 217 K N -0.254 120.046 120.400 -0.166 0.000 2.057 217 K HA -0.247 4.073 4.320 -0.000 0.000 0.206 217 K C 2.083 178.573 176.600 -0.183 0.000 1.050 217 K CA 1.928 58.150 56.287 -0.109 0.000 0.935 217 K CB -0.117 32.339 32.500 -0.073 0.000 0.715 217 K HN 0.508 nan 8.250 nan 0.000 0.439 218 E N 0.435 120.536 120.200 -0.165 0.000 2.038 218 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 218 E C 1.795 178.297 176.600 -0.163 0.000 1.000 218 E CA 1.741 58.034 56.400 -0.179 0.000 0.803 218 E CB -0.182 29.443 29.700 -0.126 0.000 0.750 218 E HN 0.137 nan 8.360 nan 0.000 0.448 219 V N 0.710 120.564 119.914 -0.099 0.000 2.295 219 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 219 V C 2.496 178.576 176.094 -0.023 0.000 1.049 219 V CA 1.741 64.013 62.300 -0.047 0.000 1.024 219 V CB -0.526 31.297 31.823 -0.001 0.000 0.648 219 V HN 0.312 nan 8.190 nan 0.000 0.447 220 L N 0.889 122.112 121.223 -0.000 0.000 2.017 220 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 220 L C 2.767 179.676 176.870 0.065 0.000 1.073 220 L CA 1.924 56.825 54.840 0.102 0.000 0.745 220 L CB -0.860 41.318 42.059 0.199 0.000 0.894 220 L HN 0.571 nan 8.230 nan 0.000 0.432 221 S N -0.324 115.231 115.700 -0.242 0.000 2.419 221 S HA -0.217 4.253 4.470 -0.000 0.000 0.235 221 S C 1.655 176.009 174.600 -0.410 0.000 1.019 221 S CA 1.066 58.779 58.200 -0.812 0.000 0.982 221 S CB -0.389 61.875 63.200 -1.559 0.000 0.789 221 S HN 0.422 nan 8.310 nan 0.000 0.490 222 K N 0.639 120.920 120.400 -0.199 0.000 2.476 222 K HA 0.339 4.659 4.320 -0.000 0.000 0.196 222 K C -0.283 176.321 176.600 0.007 0.000 1.025 222 K CA -0.035 56.195 56.287 -0.094 0.000 1.138 222 K CB -0.066 32.386 32.500 -0.080 0.000 0.860 222 K HN 0.416 nan 8.250 nan 0.000 0.515 223 L N 1.217 122.481 121.223 0.069 0.000 2.325 223 L HA 0.204 4.544 4.340 -0.000 0.000 0.278 223 L C 0.586 177.545 176.870 0.148 0.000 1.023 223 L CA -0.791 54.115 54.840 0.111 0.000 0.811 223 L CB 1.699 43.843 42.059 0.142 0.000 1.249 223 L HN 0.052 nan 8.230 nan 0.000 0.431 224 S N 0.326 116.095 115.700 0.115 0.000 2.593 224 S HA 0.062 4.532 4.470 -0.000 0.000 0.269 224 S C 1.027 175.705 174.600 0.129 0.000 1.334 224 S CA -0.369 57.901 58.200 0.116 0.000 1.015 224 S CB 1.249 64.496 63.200 0.079 0.000 0.912 224 S HN 0.669 nan 8.310 nan 0.000 0.541 225 T N 1.080 115.710 114.554 0.126 0.000 2.849 225 T HA -0.082 4.268 4.350 -0.000 0.000 0.270 225 T C 0.463 175.225 174.700 0.103 0.000 1.066 225 T CA 1.275 63.446 62.100 0.119 0.000 1.130 225 T CB -0.537 68.392 68.868 0.102 0.000 0.864 225 T HN 0.537 nan 8.240 nan 0.000 0.481 226 L N 2.343 123.617 121.223 0.086 0.000 2.337 226 L HA 0.455 4.795 4.340 -0.000 0.000 0.269 226 L C -0.629 176.269 176.870 0.046 0.000 1.018 226 L CA -0.638 54.244 54.840 0.070 0.000 0.876 226 L CB 0.828 42.928 42.059 0.069 0.000 1.236 226 L HN -0.187 nan 8.230 nan 0.000 0.436 227 V N 4.169 124.104 119.914 0.034 0.000 2.585 227 V HA 0.137 4.257 4.120 -0.000 0.000 0.296 227 V C 0.282 176.352 176.094 -0.039 0.000 1.035 227 V CA -0.072 62.224 62.300 -0.007 0.000 1.084 227 V CB 0.555 32.353 31.823 -0.042 0.000 0.953 227 V HN 0.700 nan 8.190 nan 0.000 0.483 228 E N 2.928 123.103 120.200 -0.043 0.000 2.145 228 E HA 0.444 4.794 4.350 -0.000 0.000 0.262 228 E C -0.746 175.814 176.600 -0.066 0.000 0.883 228 E CA -0.450 55.923 56.400 -0.045 0.000 0.748 228 E CB 1.730 31.420 29.700 -0.018 0.000 1.140 228 E HN 0.677 nan 8.360 nan 0.000 0.417 229 T N 1.762 116.263 114.554 -0.088 0.000 2.855 229 T HA 0.357 4.707 4.350 -0.000 0.000 0.281 229 T C -0.174 174.504 174.700 -0.036 0.000 1.007 229 T CA -0.536 61.517 62.100 -0.080 0.000 1.009 229 T CB 1.575 70.365 68.868 -0.130 0.000 0.983 229 T HN 0.183 nan 8.240 nan 0.000 0.455 230 T N 3.494 118.040 114.554 -0.014 0.000 2.788 230 T HA 0.419 4.769 4.350 -0.000 0.000 0.296 230 T C -0.623 174.085 174.700 0.013 0.000 1.009 230 T CA -0.507 61.592 62.100 -0.001 0.000 0.949 230 T CB 0.363 69.233 68.868 0.003 0.000 0.946 230 T HN 0.194 nan 8.240 nan 0.000 0.453 231 L N 4.785 126.013 121.223 0.009 0.000 2.260 231 L HA 0.445 4.785 4.340 -0.000 0.000 0.289 231 L C 0.169 177.045 176.870 0.010 0.000 1.057 231 L CA -0.525 54.323 54.840 0.014 0.000 0.811 231 L CB 0.399 42.461 42.059 0.004 0.000 1.184 231 L HN 0.413 nan 8.230 nan 0.000 0.429 232 K N 2.275 122.685 120.400 0.016 0.000 2.344 232 K HA -0.040 4.280 4.320 -0.000 0.000 0.260 232 K C 1.099 177.700 176.600 0.002 0.000 0.988 232 K CA 0.139 56.432 56.287 0.010 0.000 0.909 232 K CB 0.269 32.777 32.500 0.013 0.000 0.968 232 K HN 0.491 nan 8.250 nan 0.000 0.505 233 E N 0.509 120.710 120.200 0.001 0.000 2.065 233 E HA -0.167 4.183 4.350 -0.000 0.000 0.201 233 E C 0.166 176.761 176.600 -0.008 0.000 1.016 233 E CA 1.963 58.362 56.400 -0.002 0.000 0.818 233 E CB -0.163 29.537 29.700 -0.001 0.000 0.749 233 E HN 0.790 nan 8.360 nan 0.000 0.453 234 T N -1.539 113.009 114.554 -0.010 0.000 2.912 234 T HA 0.602 4.952 4.350 -0.000 0.000 0.280 234 T C -0.763 173.922 174.700 -0.024 0.000 0.989 234 T CA -0.784 61.304 62.100 -0.020 0.000 0.995 234 T CB 1.491 70.348 68.868 -0.019 0.000 1.077 234 T HN 0.030 nan 8.240 nan 0.000 0.531 235 E N -0.068 120.107 120.200 -0.042 0.000 7.521 235 E HA -0.031 4.319 4.350 -0.000 0.000 0.315 235 E C -0.790 175.769 176.600 -0.070 0.000 0.734 235 E CA -0.291 56.077 56.400 -0.053 0.000 1.401 235 E CB -1.012 28.673 29.700 -0.025 0.000 0.919 235 E HN 1.038 nan 8.360 nan 0.000 0.262 236 K N 2.341 122.668 120.400 -0.121 0.000 2.240 236 K HA 0.842 5.162 4.320 -0.000 0.000 0.237 236 K C 0.196 176.708 176.600 -0.146 0.000 1.027 236 K CA -0.913 55.276 56.287 -0.164 0.000 0.937 236 K CB 2.016 34.325 32.500 -0.318 0.000 1.171 236 K HN 0.486 nan 8.250 nan 0.000 0.479 237 I N -0.082 120.396 120.570 -0.153 0.000 2.913 237 I HA 0.230 4.400 4.170 -0.000 0.000 0.302 237 I C -1.559 174.459 176.117 -0.166 0.000 1.246 237 I CA -0.543 60.677 61.300 -0.133 0.000 1.010 237 I CB 2.863 40.845 38.000 -0.030 0.000 1.259 237 I HN 0.783 nan 8.210 nan 0.000 0.434 238 T N 5.406 119.792 114.554 -0.280 0.000 2.797 238 T HA 0.526 4.876 4.350 -0.000 0.000 0.279 238 T C -0.722 173.852 174.700 -0.210 0.000 0.991 238 T CA -0.418 61.523 62.100 -0.266 0.000 0.979 238 T CB 1.695 70.167 68.868 -0.660 0.000 0.943 238 T HN 0.258 nan 8.240 nan 0.000 0.444 239 V N 2.680 122.548 119.914 -0.077 0.000 2.417 239 V HA 0.458 4.578 4.120 -0.000 0.000 0.291 239 V C 0.000 176.053 176.094 -0.069 0.000 1.024 239 V CA -0.790 61.465 62.300 -0.075 0.000 0.861 239 V CB 1.067 32.894 31.823 0.007 0.000 0.985 239 V HN 1.031 nan 8.190 nan 0.000 0.436 240 C N 3.360 122.517 119.300 -0.239 0.000 2.562 240 C HA 0.905 5.365 4.460 -0.000 0.000 0.332 240 C C 1.233 176.185 174.990 -0.064 0.000 1.201 240 C CA -0.127 58.774 59.018 -0.195 0.000 1.803 240 C CB 1.513 28.896 27.740 -0.594 0.000 2.328 240 C HN 1.066 nan 8.230 nan 0.000 0.500 241 G N 0.578 109.401 108.800 0.038 0.000 3.022 241 G HA2 0.393 4.353 3.960 -0.000 0.000 0.157 241 G HA3 0.393 4.353 3.960 -0.000 0.000 0.157 241 G C -0.920 173.967 174.900 -0.022 0.000 1.468 241 G CA -0.178 44.956 45.100 0.056 0.000 1.058 241 G HN 0.747 nan 8.290 nan 0.000 0.581 242 D N -0.321 119.982 120.400 -0.161 0.000 2.443 242 D HA 0.385 5.025 4.640 -0.000 0.000 0.239 242 D C 1.008 177.098 176.300 -0.350 0.000 1.136 242 D CA 0.493 54.273 54.000 -0.368 0.000 0.879 242 D CB 1.484 41.993 40.800 -0.486 0.000 1.195 242 D HN 0.222 nan 8.370 nan 0.000 0.443 243 T N -0.633 113.769 114.554 -0.253 0.000 3.085 243 T HA -0.020 4.330 4.350 -0.000 0.000 0.241 243 T C 0.074 174.775 174.700 0.002 0.000 0.988 243 T CA -0.165 61.900 62.100 -0.059 0.000 1.117 243 T CB -0.005 68.910 68.868 0.078 0.000 0.978 243 T HN 0.468 nan 8.240 nan 0.000 0.454 244 H N 1.205 120.250 119.070 -0.041 0.000 2.677 244 H HA -0.147 4.409 4.556 -0.000 0.000 0.321 244 H C 1.435 176.787 175.328 0.039 0.000 1.171 244 H CA 0.796 56.826 56.048 -0.030 0.000 1.139 244 H CB -1.816 27.965 29.762 0.032 0.000 1.515 244 H HN 0.778 nan 8.280 nan 0.000 0.423 245 G N 0.771 109.663 108.800 0.153 0.000 2.244 245 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.274 245 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.274 245 G C 0.620 175.701 174.900 0.301 0.000 1.002 245 G CA 0.896 46.118 45.100 0.203 0.000 0.740 245 G HN 0.604 nan 8.290 nan 0.000 0.516 246 Q N -0.751 119.179 119.800 0.216 0.000 3.254 246 Q HA 0.473 4.813 4.340 -0.000 0.000 0.315 246 Q C 1.458 177.534 176.000 0.127 0.000 1.405 246 Q CA -0.570 55.341 55.803 0.181 0.000 0.966 246 Q CB -0.484 28.317 28.738 0.105 0.000 1.706 246 Q HN 0.512 nan 8.270 nan 0.000 0.525 247 F N 0.162 120.109 119.950 -0.004 0.000 2.111 247 F HA -0.338 4.189 4.527 -0.000 0.000 0.300 247 F C 0.650 176.253 175.800 -0.330 0.000 1.088 247 F CA 1.855 59.729 58.000 -0.210 0.000 1.243 247 F CB 0.060 38.851 39.000 -0.349 0.000 0.996 247 F HN 0.469 nan 8.300 nan 0.000 0.483 248 Y N -0.231 119.926 120.300 -0.238 0.000 2.632 248 Y HA -0.086 4.464 4.550 -0.000 0.000 0.301 248 Y C 1.993 177.771 175.900 -0.203 0.000 1.172 248 Y CA 0.897 58.842 58.100 -0.258 0.000 1.328 248 Y CB -0.517 37.878 38.460 -0.108 0.000 1.016 248 Y HN 0.147 nan 8.280 nan 0.000 0.529 249 D N -1.117 119.235 120.400 -0.081 0.000 2.380 249 D HA -0.028 4.612 4.640 -0.000 0.000 0.212 249 D C 1.977 178.191 176.300 -0.144 0.000 1.021 249 D CA 0.268 54.275 54.000 0.012 0.000 0.884 249 D CB 0.166 41.049 40.800 0.139 0.000 1.001 249 D HN 0.288 nan 8.370 nan 0.000 0.506 250 L N 1.079 122.110 121.223 -0.320 0.000 2.093 250 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 250 L C 2.043 178.480 176.870 -0.721 0.000 1.085 250 L CA 1.357 55.883 54.840 -0.523 0.000 0.755 250 L CB -0.493 41.239 42.059 -0.546 0.000 0.904 250 L HN -0.052 nan 8.230 nan 0.000 0.435 251 L N -0.428 120.422 121.223 -0.621 0.000 2.093 251 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 251 L C 2.316 179.059 176.870 -0.211 0.000 1.085 251 L CA 1.262 55.872 54.840 -0.383 0.000 0.755 251 L CB -0.702 41.116 42.059 -0.401 0.000 0.904 251 L HN 0.404 nan 8.230 nan 0.000 0.435 252 N N 0.879 119.459 118.700 -0.200 0.000 2.166 252 N HA -0.176 4.564 4.740 -0.000 0.000 0.186 252 N C 1.747 177.126 175.510 -0.219 0.000 1.019 252 N CA 1.395 54.376 53.050 -0.115 0.000 0.856 252 N CB -0.085 38.396 38.487 -0.010 0.000 0.993 252 N HN 0.252 nan 8.380 nan 0.000 0.426 253 I N -0.636 119.690 120.570 -0.406 0.000 2.202 253 I HA -0.228 3.942 4.170 -0.000 0.000 0.242 253 I C 1.357 177.335 176.117 -0.231 0.000 1.091 253 I CA 0.739 61.734 61.300 -0.509 0.000 1.368 253 I CB -0.311 37.327 38.000 -0.602 0.000 1.058 253 I HN 0.043 nan 8.210 nan 0.000 0.410 254 F N 1.281 121.095 119.950 -0.226 0.000 2.269 254 F HA -0.151 4.375 4.527 -0.000 0.000 0.301 254 F C 2.430 178.159 175.800 -0.118 0.000 1.082 254 F CA 1.066 58.953 58.000 -0.187 0.000 1.360 254 F CB -0.851 38.019 39.000 -0.218 0.000 1.041 254 F HN 0.169 nan 8.300 nan 0.000 0.512 255 E N -0.462 119.782 120.200 0.073 0.000 2.060 255 E HA -0.103 4.247 4.350 -0.000 0.000 0.189 255 E C 2.080 178.694 176.600 0.024 0.000 0.974 255 E CA 0.453 56.879 56.400 0.043 0.000 0.808 255 E CB -0.371 29.349 29.700 0.032 0.000 0.768 255 E HN 0.207 nan 8.360 nan 0.000 0.453 256 L N 0.920 122.140 121.223 -0.005 0.000 2.291 256 L HA -0.062 4.278 4.340 -0.000 0.000 0.214 256 L C 1.353 178.221 176.870 -0.002 0.000 1.120 256 L CA 1.291 56.139 54.840 0.013 0.000 0.799 256 L CB 0.191 42.263 42.059 0.021 0.000 0.925 256 L HN 0.011 nan 8.230 nan 0.000 0.446 257 N N -0.691 117.976 118.700 -0.055 0.000 2.143 257 N HA 0.280 5.020 4.740 -0.000 0.000 0.222 257 N C -0.134 175.385 175.510 0.015 0.000 1.264 257 N CA 0.630 53.626 53.050 -0.090 0.000 0.897 257 N CB 0.953 39.187 38.487 -0.422 0.000 1.092 257 N HN 0.219 nan 8.380 nan 0.000 0.516 258 G N 0.683 109.514 108.800 0.053 0.000 2.719 258 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.686 258 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.686 258 G C -0.769 174.159 174.900 0.047 0.000 1.201 258 G CA -0.553 44.570 45.100 0.038 0.000 0.768 258 G HN 0.184 nan 8.290 nan 0.000 0.629 259 L N 2.395 123.557 121.223 -0.101 0.000 2.467 259 L HA 0.285 4.625 4.340 -0.000 0.000 0.270 259 L C -1.440 175.220 176.870 -0.351 0.000 1.205 259 L CA -1.465 53.145 54.840 -0.383 0.000 0.828 259 L CB 0.536 42.434 42.059 -0.268 0.000 1.101 259 L HN 0.370 nan 8.230 nan 0.000 0.479 260 P HA 0.092 nan 4.420 nan 0.000 0.269 260 P C -0.848 176.078 177.300 -0.624 0.000 1.215 260 P CA 0.032 62.880 63.100 -0.420 0.000 0.780 260 P CB 0.998 32.246 31.700 -0.754 0.000 0.898 261 S N -0.411 114.862 115.700 -0.712 0.000 2.663 261 S HA 0.163 4.633 4.470 -0.000 0.000 0.264 261 S C 0.474 174.681 174.600 -0.654 0.000 1.112 261 S CA -0.809 56.723 58.200 -1.114 0.000 0.823 261 S CB 0.356 63.248 63.200 -0.513 0.000 1.111 261 S HN 0.353 nan 8.310 nan 0.000 0.476 262 E N 0.445 120.314 120.200 -0.552 0.000 2.268 262 E HA -0.013 4.337 4.350 -0.000 0.000 0.195 262 E C 0.826 177.107 176.600 -0.531 0.000 0.995 262 E CA 1.513 57.437 56.400 -0.792 0.000 0.836 262 E CB -0.333 29.016 29.700 -0.584 0.000 0.763 262 E HN 0.716 nan 8.360 nan 0.000 0.491 263 T N -0.118 114.253 114.554 -0.306 0.000 3.060 263 T HA 0.031 4.381 4.350 -0.000 0.000 0.249 263 T C 0.534 175.130 174.700 -0.173 0.000 1.079 263 T CA 0.086 62.070 62.100 -0.194 0.000 1.013 263 T CB 0.034 68.820 68.868 -0.136 0.000 0.975 263 T HN -0.046 nan 8.240 nan 0.000 0.518 264 N N 2.017 120.600 118.700 -0.195 0.000 2.726 264 N HA 0.245 4.985 4.740 -0.000 0.000 0.253 264 N C -3.117 172.310 175.510 -0.138 0.000 1.530 264 N CA -1.716 51.229 53.050 -0.176 0.000 0.772 264 N CB 1.383 39.785 38.487 -0.141 0.000 1.220 264 N HN -0.002 nan 8.380 nan 0.000 0.508 265 P HA 0.179 nan 4.420 nan 0.000 0.274 265 P C -1.043 176.189 177.300 -0.114 0.000 1.246 265 P CA 0.083 63.187 63.100 0.008 0.000 0.795 265 P CB 1.114 32.880 31.700 0.110 0.000 1.006 266 Y N -0.245 120.003 120.300 -0.088 0.000 2.581 266 Y HA 0.645 5.195 4.550 -0.000 0.000 0.345 266 Y C 0.066 175.794 175.900 -0.287 0.000 1.036 266 Y CA -0.821 57.159 58.100 -0.200 0.000 1.042 266 Y CB 2.367 40.733 38.460 -0.158 0.000 1.289 266 Y HN 0.208 nan 8.280 nan 0.000 0.471 267 I N 2.391 122.897 120.570 -0.107 0.000 2.571 267 I HA 0.392 4.562 4.170 -0.000 0.000 0.286 267 I C -2.115 173.910 176.117 -0.153 0.000 1.134 267 I CA -0.492 60.799 61.300 -0.014 0.000 1.052 267 I CB 0.715 38.784 38.000 0.115 0.000 1.237 267 I HN 0.426 nan 8.210 nan 0.000 0.435 268 F N 6.029 125.990 119.950 0.018 0.000 2.361 268 F HA 0.344 4.871 4.527 -0.000 0.000 0.364 268 F C 0.993 176.908 175.800 0.191 0.000 1.120 268 F CA -0.583 57.497 58.000 0.133 0.000 1.102 268 F CB 0.668 39.784 39.000 0.192 0.000 1.183 268 F HN 0.462 nan 8.300 nan 0.000 0.476 269 N N 3.422 122.216 118.700 0.155 0.000 3.167 269 N HA 0.199 4.939 4.740 -0.000 0.000 0.318 269 N C 0.620 176.122 175.510 -0.012 0.000 1.268 269 N CA 0.804 53.919 53.050 0.107 0.000 1.197 269 N CB -0.582 37.966 38.487 0.101 0.000 1.464 269 N HN 0.874 nan 8.380 nan 0.000 0.555 270 G N 1.234 109.921 108.800 -0.188 0.000 2.907 270 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.242 270 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.242 270 G C -0.358 173.854 174.900 -1.147 0.000 1.448 270 G CA -0.058 44.493 45.100 -0.914 0.000 0.911 270 G HN 0.587 nan 8.290 nan 0.000 0.553 271 D N -1.904 117.661 120.400 -1.392 0.000 2.737 271 D HA -0.154 4.486 4.640 -0.000 0.000 0.243 271 D C 0.941 176.704 176.300 -0.895 0.000 1.109 271 D CA 1.629 55.000 54.000 -1.048 0.000 0.702 271 D CB -1.433 38.836 40.800 -0.884 0.000 1.068 271 D HN 0.712 nan 8.370 nan 0.000 0.432 272 F N -1.465 118.231 119.950 -0.423 0.000 2.743 272 F HA 0.158 4.685 4.527 -0.000 0.000 0.297 272 F C 1.634 177.257 175.800 -0.295 0.000 1.131 272 F CA -0.101 57.698 58.000 -0.334 0.000 1.426 272 F CB -0.032 38.769 39.000 -0.331 0.000 1.116 272 F HN 0.095 nan 8.300 nan 0.000 0.583 273 V N -3.967 115.832 119.914 -0.191 0.000 3.145 273 V HA 0.600 4.720 4.120 -0.000 0.000 0.311 273 V C -0.811 175.318 176.094 0.058 0.000 1.238 273 V CA -1.303 60.920 62.300 -0.128 0.000 1.066 273 V CB 1.482 33.002 31.823 -0.506 0.000 1.144 273 V HN 0.084 nan 8.190 nan 0.000 0.465 274 D N -0.141 120.356 120.400 0.162 0.000 10.847 274 D HA -0.126 4.514 4.640 -0.000 0.000 0.350 274 D C 0.931 177.293 176.300 0.103 0.000 3.129 274 D CA 0.914 55.049 54.000 0.225 0.000 2.659 274 D CB -0.135 40.845 40.800 0.300 0.000 1.194 274 D HN 1.009 nan 8.370 nan 0.000 0.939 275 R N -1.472 119.083 120.500 0.091 0.000 1.706 275 R HA -0.236 4.104 4.340 -0.000 0.000 0.091 275 R C 1.094 177.391 176.300 -0.005 0.000 0.932 275 R CA 2.298 58.375 56.100 -0.037 0.000 1.944 275 R CB -1.862 28.220 30.300 -0.363 0.000 0.506 275 R HN 0.656 nan 8.270 nan 0.000 0.707 276 G N -0.026 108.804 108.800 0.051 0.000 2.467 276 G HA2 0.317 4.277 3.960 -0.000 0.000 0.257 276 G HA3 0.317 4.277 3.960 -0.000 0.000 0.257 276 G C 0.335 175.282 174.900 0.079 0.000 1.227 276 G CA 0.075 45.239 45.100 0.107 0.000 0.835 276 G HN 0.206 nan 8.290 nan 0.000 0.556 277 S N 0.372 116.077 115.700 0.008 0.000 2.618 277 S HA 0.236 4.706 4.470 -0.000 0.000 0.242 277 S C -0.328 173.900 174.600 -0.620 0.000 0.972 277 S CA -0.209 57.849 58.200 -0.237 0.000 1.004 277 S CB -0.243 62.796 63.200 -0.268 0.000 0.778 277 S HN 0.505 nan 8.310 nan 0.000 0.459 278 F N -0.178 119.823 119.950 0.084 0.000 2.739 278 F HA 0.291 4.818 4.527 -0.000 0.000 0.366 278 F C 1.478 177.262 175.800 -0.027 0.000 1.279 278 F CA -0.403 57.607 58.000 0.017 0.000 1.151 278 F CB -0.129 38.938 39.000 0.112 0.000 1.132 278 F HN -0.037 nan 8.300 nan 0.000 0.511 279 S N -0.016 115.745 115.700 0.102 0.000 2.383 279 S HA -0.142 4.328 4.470 -0.000 0.000 0.229 279 S C 2.216 176.874 174.600 0.097 0.000 1.030 279 S CA 1.455 59.723 58.200 0.113 0.000 1.002 279 S CB -0.155 63.163 63.200 0.197 0.000 0.829 279 S HN 0.286 nan 8.310 nan 0.000 0.467 280 V N 1.570 121.526 119.914 0.071 0.000 2.515 280 V HA -0.141 3.979 4.120 -0.000 0.000 0.250 280 V C 2.288 178.309 176.094 -0.121 0.000 1.058 280 V CA 1.643 63.986 62.300 0.071 0.000 1.064 280 V CB -0.723 31.133 31.823 0.055 0.000 0.675 280 V HN 0.352 nan 8.190 nan 0.000 0.461 281 E N 0.086 120.051 120.200 -0.391 0.000 2.046 281 E HA -0.117 4.233 4.350 -0.000 0.000 0.190 281 E C 2.212 178.617 176.600 -0.325 0.000 0.982 281 E CA 1.087 56.901 56.400 -0.977 0.000 0.800 281 E CB -0.657 28.125 29.700 -1.531 0.000 0.756 281 E HN 0.336 nan 8.360 nan 0.000 0.449 282 V N 1.056 120.967 119.914 -0.006 0.000 2.252 282 V HA -0.274 3.846 4.120 -0.000 0.000 0.249 282 V C 2.253 178.322 176.094 -0.042 0.000 1.056 282 V CA 1.837 64.227 62.300 0.148 0.000 1.022 282 V CB -0.448 31.442 31.823 0.112 0.000 0.641 282 V HN 0.247 nan 8.190 nan 0.000 0.445 283 I N -0.699 119.795 120.570 -0.127 0.000 2.226 283 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 283 I C 2.071 178.030 176.117 -0.264 0.000 1.100 283 I CA 1.665 62.758 61.300 -0.344 0.000 1.374 283 I CB -0.290 37.526 38.000 -0.307 0.000 1.057 283 I HN 0.180 nan 8.210 nan 0.000 0.413 284 L N -0.575 120.704 121.223 0.092 0.000 2.093 284 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 284 L C 2.341 179.356 176.870 0.241 0.000 1.085 284 L CA 1.593 56.612 54.840 0.299 0.000 0.755 284 L CB -0.911 41.409 42.059 0.436 0.000 0.904 284 L HN 0.216 nan 8.230 nan 0.000 0.435 285 T N 0.232 114.925 114.554 0.232 0.000 2.746 285 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 285 T C 1.949 176.748 174.700 0.164 0.000 1.039 285 T CA 1.174 63.418 62.100 0.239 0.000 1.142 285 T CB -0.181 68.946 68.868 0.432 0.000 0.866 285 T HN 0.190 nan 8.240 nan 0.000 0.444 286 L N -0.424 120.818 121.223 0.031 0.000 2.027 286 L HA 0.040 4.380 4.340 -0.000 0.000 0.206 286 L C 2.368 179.314 176.870 0.127 0.000 1.074 286 L CA 1.426 56.264 54.840 -0.004 0.000 0.745 286 L CB -0.620 41.211 42.059 -0.381 0.000 0.898 286 L HN 0.273 nan 8.230 nan 0.000 0.433 287 F N 0.109 120.099 119.950 0.067 0.000 2.171 287 F HA -0.167 4.360 4.527 -0.000 0.000 0.300 287 F C 2.536 178.363 175.800 0.045 0.000 1.090 287 F CA 0.493 58.550 58.000 0.095 0.000 1.293 287 F CB -0.578 38.508 39.000 0.143 0.000 1.013 287 F HN 0.138 nan 8.300 nan 0.000 0.486 288 G N 0.068 108.987 108.800 0.198 0.000 2.459 288 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 288 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 288 G C 1.429 176.241 174.900 -0.147 0.000 1.183 288 G CA 0.702 45.811 45.100 0.015 0.000 0.776 288 G HN 0.289 nan 8.290 nan 0.000 0.552 289 F N 0.842 120.644 119.950 -0.246 0.000 2.293 289 F HA 0.062 4.589 4.527 -0.000 0.000 0.300 289 F C 2.581 178.180 175.800 -0.336 0.000 1.086 289 F CA 1.185 58.884 58.000 -0.502 0.000 1.375 289 F CB 0.116 38.357 39.000 -1.265 0.000 1.045 289 F HN 0.049 nan 8.300 nan 0.000 0.516 290 K N 1.169 121.613 120.400 0.074 0.000 2.063 290 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 290 K C 1.743 178.452 176.600 0.182 0.000 1.048 290 K CA 1.544 58.017 56.287 0.309 0.000 0.928 290 K CB -0.622 32.120 32.500 0.404 0.000 0.713 290 K HN 0.275 nan 8.250 nan 0.000 0.442 291 L N -0.179 121.097 121.223 0.088 0.000 2.109 291 L HA -0.079 4.261 4.340 -0.000 0.000 0.207 291 L C 2.203 179.042 176.870 -0.051 0.000 1.086 291 L CA 0.435 55.285 54.840 0.017 0.000 0.760 291 L CB -0.355 41.696 42.059 -0.013 0.000 0.910 291 L HN 0.178 nan 8.230 nan 0.000 0.437 292 L N -0.950 120.195 121.223 -0.129 0.000 2.109 292 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 292 L C 0.170 176.763 176.870 -0.460 0.000 1.086 292 L CA 1.701 56.317 54.840 -0.374 0.000 0.760 292 L CB -0.051 41.663 42.059 -0.576 0.000 0.910 292 L HN 0.135 nan 8.230 nan 0.000 0.437 293 Y N -0.525 119.848 120.300 0.123 0.000 2.511 293 Y HA 0.363 4.913 4.550 -0.000 0.000 0.356 293 Y C -1.735 174.290 175.900 0.209 0.000 1.002 293 Y CA -2.106 56.109 58.100 0.192 0.000 1.127 293 Y CB 0.005 38.606 38.460 0.235 0.000 1.137 293 Y HN 0.062 nan 8.280 nan 0.000 0.652 294 P HA -0.103 nan 4.420 nan 0.000 0.229 294 P C -0.087 177.321 177.300 0.181 0.000 1.150 294 P CA 1.375 64.602 63.100 0.210 0.000 0.765 294 P CB 0.450 32.232 31.700 0.138 0.000 0.783 295 D N -2.449 118.031 120.400 0.132 0.000 2.433 295 D HA 0.034 4.674 4.640 -0.000 0.000 0.211 295 D C 1.155 177.272 176.300 -0.303 0.000 1.114 295 D CA 0.293 54.268 54.000 -0.041 0.000 0.837 295 D CB 0.022 40.719 40.800 -0.171 0.000 0.984 295 D HN 0.319 nan 8.370 nan 0.000 0.505 296 H N -1.371 117.752 119.070 0.088 0.000 3.233 296 H HA 0.217 4.773 4.556 -0.000 0.000 0.263 296 H C -0.722 174.509 175.328 -0.161 0.000 1.168 296 H CA -0.154 55.883 56.048 -0.019 0.000 1.159 296 H CB 1.025 30.824 29.762 0.061 0.000 1.593 296 H HN 0.037 nan 8.280 nan 0.000 0.580 297 F N 3.107 122.880 119.950 -0.295 0.000 2.496 297 F HA 0.336 4.863 4.527 -0.000 0.000 0.341 297 F C -0.704 174.945 175.800 -0.251 0.000 1.134 297 F CA -0.710 57.211 58.000 -0.132 0.000 0.968 297 F CB 0.845 39.938 39.000 0.154 0.000 1.205 297 F HN -0.014 nan 8.300 nan 0.000 0.436 298 H N 6.852 125.928 119.070 0.010 0.000 2.495 298 H HA 0.563 5.119 4.556 -0.000 0.000 0.348 298 H C -0.925 174.481 175.328 0.130 0.000 1.113 298 H CA -0.817 55.295 56.048 0.108 0.000 1.195 298 H CB 2.248 32.062 29.762 0.086 0.000 1.521 298 H HN 0.547 nan 8.280 nan 0.000 0.509 299 L N 3.885 125.317 121.223 0.348 0.000 2.356 299 L HA 0.447 4.787 4.340 -0.000 0.000 0.277 299 L C -0.403 176.707 176.870 0.400 0.000 0.996 299 L CA -0.481 54.596 54.840 0.396 0.000 0.822 299 L CB 1.811 44.072 42.059 0.336 0.000 1.256 299 L HN 0.254 nan 8.230 nan 0.000 0.413 300 L N 2.643 124.094 121.223 0.381 0.000 2.342 300 L HA 0.579 4.919 4.340 -0.000 0.000 0.271 300 L C 0.075 177.016 176.870 0.118 0.000 1.008 300 L CA -0.769 54.203 54.840 0.220 0.000 0.818 300 L CB 2.249 44.390 42.059 0.138 0.000 1.296 300 L HN 0.594 nan 8.230 nan 0.000 0.427 301 R N 0.434 120.967 120.500 0.055 0.000 2.590 301 R HA 0.446 4.786 4.340 -0.000 0.000 0.274 301 R C -0.059 176.085 176.300 -0.261 0.000 1.061 301 R CA 0.177 56.221 56.100 -0.094 0.000 1.081 301 R CB 0.921 31.213 30.300 -0.014 0.000 0.984 301 R HN 0.839 nan 8.270 nan 0.000 0.448 302 G N 1.081 109.578 108.800 -0.505 0.000 2.788 302 G HA2 0.067 4.027 3.960 -0.000 0.000 0.293 302 G HA3 0.067 4.027 3.960 -0.000 0.000 0.293 302 G C 0.170 174.788 174.900 -0.470 0.000 1.305 302 G CA -0.670 43.970 45.100 -0.767 0.000 1.005 302 G HN 0.790 nan 8.290 nan 0.000 0.496 303 N N -0.883 117.563 118.700 -0.422 0.000 2.381 303 N HA -0.136 4.604 4.740 -0.000 0.000 0.182 303 N C 0.966 176.298 175.510 -0.297 0.000 1.025 303 N CA 1.079 53.856 53.050 -0.455 0.000 0.888 303 N CB -0.253 37.489 38.487 -1.240 0.000 0.965 303 N HN 0.604 nan 8.380 nan 0.000 0.438 304 H N -0.076 118.811 119.070 -0.305 0.000 2.539 304 H HA 0.158 4.714 4.556 -0.000 0.000 0.267 304 H C 0.099 175.317 175.328 -0.185 0.000 0.982 304 H CA 0.221 56.182 56.048 -0.146 0.000 1.146 304 H CB 0.529 30.229 29.762 -0.103 0.000 1.382 304 H HN 0.243 nan 8.280 nan 0.000 0.577 305 E N 0.978 121.018 120.200 -0.265 0.000 2.354 305 E HA 0.127 4.477 4.350 -0.000 0.000 0.260 305 E C -0.456 176.145 176.600 0.002 0.000 1.405 305 E CA -0.005 56.108 56.400 -0.478 0.000 1.728 305 E CB 0.309 29.531 29.700 -0.796 0.000 1.471 305 E HN 0.081 nan 8.360 nan 0.000 0.441 306 T N -0.241 114.412 114.554 0.165 0.000 2.893 306 T HA 0.124 4.474 4.350 -0.000 0.000 0.293 306 T C 0.304 175.206 174.700 0.336 0.000 1.027 306 T CA -0.820 61.427 62.100 0.245 0.000 0.988 306 T CB 1.629 70.618 68.868 0.202 0.000 1.043 306 T HN -0.069 nan 8.240 nan 0.000 0.461 307 D N 2.019 122.613 120.400 0.323 0.000 2.123 307 D HA -0.126 4.514 4.640 -0.000 0.000 0.196 307 D C 1.704 178.196 176.300 0.320 0.000 0.992 307 D CA 1.478 55.697 54.000 0.364 0.000 0.833 307 D CB -0.177 40.788 40.800 0.276 0.000 0.954 307 D HN 0.494 nan 8.370 nan 0.000 0.455 308 N N -0.158 118.696 118.700 0.256 0.000 2.094 308 N HA -0.161 4.579 4.740 -0.000 0.000 0.191 308 N C 1.558 177.222 175.510 0.257 0.000 1.023 308 N CA 1.090 54.276 53.050 0.227 0.000 0.857 308 N CB -0.171 38.446 38.487 0.217 0.000 1.013 308 N HN 0.076 nan 8.380 nan 0.000 0.426 309 M N 0.301 120.080 119.600 0.299 0.000 2.334 309 M HA 0.095 4.575 4.480 -0.000 0.000 0.266 309 M C 1.223 177.800 176.300 0.463 0.000 1.082 309 M CA 1.110 56.628 55.300 0.363 0.000 1.141 309 M CB -0.265 32.409 32.600 0.122 0.000 1.380 309 M HN 0.164 nan 8.290 nan 0.000 0.440 310 N N -0.111 118.856 118.700 0.447 0.000 2.120 310 N HA -0.220 4.520 4.740 -0.000 0.000 0.188 310 N C 1.036 176.737 175.510 0.319 0.000 1.024 310 N CA 1.341 54.703 53.050 0.519 0.000 0.852 310 N CB -0.143 38.803 38.487 0.764 0.000 1.003 310 N HN 0.575 nan 8.380 nan 0.000 0.424 311 Q N 0.053 119.988 119.800 0.225 0.000 2.373 311 Q HA 0.099 4.439 4.340 -0.000 0.000 0.206 311 Q C 0.747 176.758 176.000 0.019 0.000 0.942 311 Q CA 0.444 56.291 55.803 0.073 0.000 0.953 311 Q CB 0.408 29.187 28.738 0.068 0.000 1.022 311 Q HN 0.389 nan 8.270 nan 0.000 0.502 312 I N -1.544 119.023 120.570 -0.006 0.000 4.607 312 I HA 0.048 4.218 4.170 -0.000 0.000 0.324 312 I C 0.399 176.252 176.117 -0.439 0.000 1.279 312 I CA 0.180 61.323 61.300 -0.262 0.000 1.286 312 I CB -0.020 37.711 38.000 -0.448 0.000 1.265 312 I HN 0.125 nan 8.210 nan 0.000 0.446 313 Y N 1.342 121.755 120.300 0.187 0.000 2.507 313 Y HA 0.525 5.075 4.550 -0.000 0.000 0.254 313 Y C 1.790 177.795 175.900 0.175 0.000 1.171 313 Y CA 0.492 58.711 58.100 0.199 0.000 1.238 313 Y CB 0.598 39.240 38.460 0.304 0.000 1.148 313 Y HN 0.271 nan 8.280 nan 0.000 0.525 314 G N -0.675 108.266 108.800 0.236 0.000 2.612 314 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.200 314 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.200 314 G C 1.060 176.050 174.900 0.151 0.000 1.053 314 G CA 0.144 45.360 45.100 0.193 0.000 0.707 314 G HN 0.203 nan 8.290 nan 0.000 0.497 315 F N 2.262 122.262 119.950 0.083 0.000 2.091 315 F HA 0.009 4.536 4.527 -0.000 0.000 0.299 315 F C 2.364 178.165 175.800 0.003 0.000 1.103 315 F CA 2.798 60.831 58.000 0.054 0.000 1.228 315 F CB -0.184 38.939 39.000 0.204 0.000 0.984 315 F HN 0.440 nan 8.300 nan 0.000 0.477 316 E N -0.418 119.702 120.200 -0.133 0.000 2.031 316 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 316 E C 2.544 178.899 176.600 -0.409 0.000 0.994 316 E CA 1.170 57.132 56.400 -0.731 0.000 0.800 316 E CB -0.854 28.316 29.700 -0.883 0.000 0.752 316 E HN 0.468 nan 8.360 nan 0.000 0.447 317 G N 1.061 109.753 108.800 -0.180 0.000 2.513 317 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.219 317 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.219 317 G C 1.468 176.363 174.900 -0.007 0.000 1.160 317 G CA 1.166 46.249 45.100 -0.029 0.000 0.767 317 G HN 0.431 nan 8.290 nan 0.000 0.571 318 E N -0.313 119.711 120.200 -0.293 0.000 2.072 318 E HA -0.056 4.294 4.350 -0.000 0.000 0.190 318 E C 2.676 179.035 176.600 -0.401 0.000 0.982 318 E CA 0.798 56.726 56.400 -0.786 0.000 0.803 318 E CB -0.010 29.079 29.700 -1.019 0.000 0.755 318 E HN 0.276 nan 8.360 nan 0.000 0.453 319 V N 1.356 121.044 119.914 -0.375 0.000 2.515 319 V HA -0.216 3.904 4.120 -0.000 0.000 0.250 319 V C 2.167 178.265 176.094 0.006 0.000 1.058 319 V CA 1.722 63.924 62.300 -0.164 0.000 1.064 319 V CB -0.340 31.359 31.823 -0.207 0.000 0.675 319 V HN 0.201 nan 8.190 nan 0.000 0.461 320 K N 0.206 120.574 120.400 -0.053 0.000 2.062 320 K HA -0.045 4.275 4.320 -0.000 0.000 0.205 320 K C 2.345 178.960 176.600 0.026 0.000 1.051 320 K CA 1.311 57.602 56.287 0.007 0.000 0.941 320 K CB -0.361 32.118 32.500 -0.036 0.000 0.719 320 K HN 0.460 nan 8.250 nan 0.000 0.440 321 A N 2.046 124.889 122.820 0.039 0.000 1.858 321 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 321 A C 1.854 179.438 177.584 0.001 0.000 1.190 321 A CA 1.605 53.691 52.037 0.081 0.000 0.617 321 A CB -0.268 18.913 19.000 0.302 0.000 0.827 321 A HN 0.181 nan 8.150 nan 0.000 0.443 322 K N -2.608 117.745 120.400 -0.079 0.000 2.228 322 K HA 0.091 4.410 4.320 -0.000 0.000 0.202 322 K C 0.197 176.484 176.600 -0.523 0.000 1.051 322 K CA 0.771 56.878 56.287 -0.300 0.000 0.960 322 K CB -0.026 32.247 32.500 -0.378 0.000 0.743 322 K HN 0.586 nan 8.250 nan 0.000 0.458 323 Y N -0.279 120.026 120.300 0.009 0.000 3.345 323 Y HA 0.124 4.674 4.550 -0.000 0.000 0.279 323 Y C 0.571 176.486 175.900 0.024 0.000 1.980 323 Y CA -1.121 56.985 58.100 0.011 0.000 0.912 323 Y CB 0.128 38.582 38.460 -0.010 0.000 1.460 323 Y HN -0.212 nan 8.280 nan 0.000 0.605 324 T N -1.366 113.348 114.554 0.267 0.000 2.943 324 T HA 0.605 4.955 4.350 -0.000 0.000 0.284 324 T C 0.607 175.397 174.700 0.149 0.000 1.015 324 T CA -0.287 61.914 62.100 0.169 0.000 1.042 324 T CB 1.527 70.502 68.868 0.178 0.000 1.055 324 T HN 0.707 nan 8.240 nan 0.000 0.500 325 A N 0.243 123.131 122.820 0.113 0.000 2.258 325 A HA 0.078 4.398 4.320 -0.000 0.000 0.206 325 A C 1.852 179.535 177.584 0.165 0.000 1.222 325 A CA 0.723 52.830 52.037 0.117 0.000 0.822 325 A CB -0.807 18.235 19.000 0.070 0.000 0.804 325 A HN 0.928 nan 8.150 nan 0.000 0.483 326 Q N -1.835 118.059 119.800 0.155 0.000 2.280 326 Q HA 0.202 4.542 4.340 -0.000 0.000 0.228 326 Q C 1.573 177.651 176.000 0.130 0.000 0.857 326 Q CA 0.323 56.214 55.803 0.148 0.000 0.939 326 Q CB 0.114 28.933 28.738 0.136 0.000 1.114 326 Q HN 0.535 nan 8.270 nan 0.000 0.514 327 M N -0.397 119.254 119.600 0.085 0.000 2.193 327 M HA -0.071 4.409 4.480 -0.000 0.000 0.265 327 M C 1.564 177.810 176.300 -0.089 0.000 1.071 327 M CA 1.382 56.567 55.300 -0.192 0.000 1.140 327 M CB -0.376 32.066 32.600 -0.263 0.000 1.369 327 M HN 0.328 nan 8.290 nan 0.000 0.423 328 Y N 0.853 121.173 120.300 0.033 0.000 2.181 328 Y HA -0.218 4.332 4.550 -0.000 0.000 0.288 328 Y C 2.216 178.184 175.900 0.114 0.000 1.146 328 Y CA 2.492 60.668 58.100 0.126 0.000 1.164 328 Y CB -0.548 37.927 38.460 0.024 0.000 0.982 328 Y HN 0.485 nan 8.280 nan 0.000 0.515 329 E N -0.378 119.826 120.200 0.007 0.000 2.118 329 E HA -0.253 4.097 4.350 -0.000 0.000 0.195 329 E C 2.046 178.578 176.600 -0.114 0.000 0.992 329 E CA 1.378 57.741 56.400 -0.061 0.000 0.804 329 E CB -0.344 29.394 29.700 0.064 0.000 0.741 329 E HN 0.480 nan 8.360 nan 0.000 0.458 330 L N -0.028 121.123 121.223 -0.120 0.000 2.217 330 L HA -0.034 4.306 4.340 -0.000 0.000 0.211 330 L C 1.693 178.429 176.870 -0.223 0.000 1.107 330 L CA 1.284 56.030 54.840 -0.157 0.000 0.783 330 L CB -0.429 41.513 42.059 -0.194 0.000 0.919 330 L HN 0.092 nan 8.230 nan 0.000 0.442 331 F N 0.105 119.886 119.950 -0.282 0.000 2.031 331 F HA -0.201 4.326 4.527 -0.000 0.000 0.295 331 F C 2.958 178.387 175.800 -0.619 0.000 1.133 331 F CA 1.784 59.530 58.000 -0.424 0.000 1.188 331 F CB -1.288 37.522 39.000 -0.316 0.000 0.974 331 F HN 0.283 nan 8.300 nan 0.000 0.473 332 S N -0.577 114.927 115.700 -0.327 0.000 2.493 332 S HA -0.195 4.275 4.470 -0.000 0.000 0.243 332 S C 1.709 176.320 174.600 0.018 0.000 0.991 332 S CA 1.474 59.595 58.200 -0.130 0.000 0.957 332 S CB -0.636 62.465 63.200 -0.164 0.000 0.756 332 S HN 0.559 nan 8.310 nan 0.000 0.521 333 E N 0.283 120.474 120.200 -0.015 0.000 2.170 333 E HA -0.023 4.327 4.350 -0.000 0.000 0.191 333 E C 2.174 178.885 176.600 0.184 0.000 0.981 333 E CA 1.085 57.529 56.400 0.073 0.000 0.830 333 E CB 0.079 29.812 29.700 0.055 0.000 0.775 333 E HN 0.664 nan 8.360 nan 0.000 0.470 334 V N -1.574 118.428 119.914 0.146 0.000 2.725 334 V HA -0.068 4.052 4.120 -0.000 0.000 0.247 334 V C 1.915 178.265 176.094 0.427 0.000 1.058 334 V CA 0.723 63.166 62.300 0.238 0.000 1.080 334 V CB -0.559 31.263 31.823 -0.001 0.000 0.713 334 V HN 0.051 nan 8.190 nan 0.000 0.465 335 F N 2.072 122.180 119.950 0.262 0.000 2.202 335 F HA -0.033 4.494 4.527 -0.000 0.000 0.301 335 F C 2.490 178.382 175.800 0.152 0.000 1.082 335 F CA 1.551 59.708 58.000 0.262 0.000 1.313 335 F CB -0.908 38.231 39.000 0.233 0.000 1.024 335 F HN 0.362 nan 8.300 nan 0.000 0.495 336 E N -2.282 118.065 120.200 0.244 0.000 2.347 336 E HA -0.205 4.145 4.350 -0.000 0.000 0.196 336 E C 1.401 177.882 176.600 -0.199 0.000 1.008 336 E CA 0.732 57.111 56.400 -0.036 0.000 0.852 336 E CB -0.328 29.254 29.700 -0.197 0.000 0.783 336 E HN 0.483 nan 8.360 nan 0.000 0.505 337 W N 0.984 122.385 121.300 0.169 0.000 3.353 337 W HA 0.216 4.876 4.660 -0.000 0.000 0.304 337 W C 0.020 176.631 176.519 0.153 0.000 1.273 337 W CA -0.522 56.901 57.345 0.131 0.000 1.773 337 W CB 0.387 29.902 29.460 0.092 0.000 1.095 337 W HN -0.118 nan 8.180 nan 0.000 0.676 338 L N 2.559 123.979 121.223 0.328 0.000 2.319 338 L HA 0.238 4.578 4.340 -0.000 0.000 0.280 338 L C -1.810 175.192 176.870 0.221 0.000 1.099 338 L CA -1.994 53.028 54.840 0.303 0.000 0.828 338 L CB 0.309 42.552 42.059 0.307 0.000 1.150 338 L HN -0.441 nan 8.230 nan 0.000 0.442 339 P HA -0.036 nan 4.420 nan 0.000 0.267 339 P C 0.445 177.822 177.300 0.129 0.000 1.201 339 P CA 0.215 63.415 63.100 0.167 0.000 0.775 339 P CB 0.589 32.386 31.700 0.161 0.000 0.854 340 L N 0.577 121.863 121.223 0.105 0.000 2.513 340 L HA 0.367 4.707 4.340 -0.000 0.000 0.222 340 L C 0.917 177.830 176.870 0.072 0.000 1.096 340 L CA 0.372 55.260 54.840 0.081 0.000 0.857 340 L CB -0.046 42.065 42.059 0.086 0.000 1.026 340 L HN 0.408 nan 8.230 nan 0.000 0.469 341 A N -0.238 122.630 122.820 0.080 0.000 2.601 341 A HA 0.642 4.962 4.320 -0.000 0.000 0.291 341 A C -1.584 176.032 177.584 0.054 0.000 1.075 341 A CA -0.399 51.677 52.037 0.064 0.000 0.671 341 A CB 1.673 20.720 19.000 0.078 0.000 1.277 341 A HN 0.008 nan 8.150 nan 0.000 0.417 342 Q N -0.229 119.589 119.800 0.030 0.000 2.315 342 Q HA 0.586 4.926 4.340 -0.000 0.000 0.273 342 Q C -1.698 174.294 176.000 -0.013 0.000 1.053 342 Q CA -0.506 55.294 55.803 -0.005 0.000 0.817 342 Q CB 2.303 31.023 28.738 -0.030 0.000 1.326 342 Q HN 1.243 nan 8.270 nan 0.000 0.423 343 C N 5.526 124.812 119.300 -0.024 0.000 2.345 343 C HA 0.687 5.147 4.460 -0.000 0.000 0.323 343 C C -0.775 174.186 174.990 -0.048 0.000 1.276 343 C CA -0.488 58.514 59.018 -0.026 0.000 1.543 343 C CB -0.086 27.653 27.740 -0.001 0.000 2.211 343 C HN 0.869 nan 8.230 nan 0.000 0.493 344 I N 6.690 127.225 120.570 -0.058 0.000 2.330 344 I HA 0.323 4.493 4.170 -0.000 0.000 0.289 344 I C 0.040 176.132 176.117 -0.041 0.000 1.001 344 I CA -0.078 61.190 61.300 -0.052 0.000 1.193 344 I CB 1.006 38.975 38.000 -0.052 0.000 1.345 344 I HN 0.774 nan 8.210 nan 0.000 0.461 345 N N 4.863 123.546 118.700 -0.028 0.000 2.725 345 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 345 N C 1.082 176.582 175.510 -0.017 0.000 1.103 345 N CA 1.281 54.321 53.050 -0.017 0.000 0.707 345 N CB -1.246 37.235 38.487 -0.011 0.000 1.043 345 N HN 1.101 nan 8.380 nan 0.000 0.553 346 G N -1.286 107.502 108.800 -0.021 0.000 2.238 346 G HA2 -0.453 3.507 3.960 -0.000 0.000 0.270 346 G HA3 -0.453 3.507 3.960 -0.000 0.000 0.270 346 G C 1.247 176.135 174.900 -0.020 0.000 0.977 346 G CA 1.368 46.457 45.100 -0.018 0.000 0.639 346 G HN 0.443 nan 8.290 nan 0.000 0.544 347 K N -0.557 119.826 120.400 -0.028 0.000 2.168 347 K HA 0.334 4.654 4.320 -0.000 0.000 0.201 347 K C 1.084 177.627 176.600 -0.096 0.000 1.049 347 K CA 0.813 57.082 56.287 -0.030 0.000 0.974 347 K CB 0.118 32.616 32.500 -0.003 0.000 0.792 347 K HN 0.378 nan 8.250 nan 0.000 0.463 348 V N 2.725 122.546 119.914 -0.155 0.000 2.417 348 V HA 0.307 4.427 4.120 -0.000 0.000 0.291 348 V C -0.690 175.295 176.094 -0.181 0.000 1.024 348 V CA -1.040 61.071 62.300 -0.316 0.000 0.861 348 V CB 1.557 33.134 31.823 -0.410 0.000 0.985 348 V HN 0.020 nan 8.190 nan 0.000 0.436 349 L N 7.379 128.512 121.223 -0.151 0.000 2.322 349 L HA 0.750 5.090 4.340 -0.000 0.000 0.281 349 L C -0.502 176.328 176.870 -0.066 0.000 1.014 349 L CA -0.138 54.676 54.840 -0.044 0.000 0.815 349 L CB 1.463 43.568 42.059 0.078 0.000 1.247 349 L HN 0.698 nan 8.230 nan 0.000 0.421 350 I N 4.205 124.753 120.570 -0.036 0.000 2.545 350 I HA 0.695 4.865 4.170 -0.000 0.000 0.292 350 I C -1.013 175.100 176.117 -0.005 0.000 1.040 350 I CA -0.676 60.611 61.300 -0.022 0.000 1.068 350 I CB 2.139 40.135 38.000 -0.008 0.000 1.251 350 I HN 0.772 nan 8.210 nan 0.000 0.424 351 M N 3.056 122.646 119.600 -0.017 0.000 2.644 351 M HA 0.383 4.863 4.480 -0.000 0.000 0.273 351 M C -0.210 176.088 176.300 -0.003 0.000 1.253 351 M CA -0.486 54.806 55.300 -0.014 0.000 0.852 351 M CB 1.563 34.122 32.600 -0.068 0.000 1.708 351 M HN 0.853 nan 8.290 nan 0.000 0.471 352 H N 1.604 120.610 119.070 -0.107 0.000 2.253 352 H HA 0.108 4.664 4.556 -0.000 0.000 0.296 352 H C 1.505 176.739 175.328 -0.158 0.000 1.067 352 H CA 3.580 59.550 56.048 -0.129 0.000 1.245 352 H CB -0.406 29.243 29.762 -0.188 0.000 1.364 352 H HN 0.870 nan 8.280 nan 0.000 0.494 353 G N -1.412 107.129 108.800 -0.431 0.000 2.699 353 G HA2 0.347 4.307 3.960 -0.000 0.000 0.214 353 G HA3 0.347 4.307 3.960 -0.000 0.000 0.214 353 G C 0.572 175.313 174.900 -0.265 0.000 1.350 353 G CA 0.667 45.413 45.100 -0.590 0.000 0.873 353 G HN 0.861 nan 8.290 nan 0.000 0.570 354 G N -1.873 106.788 108.800 -0.232 0.000 2.435 354 G HA2 0.435 4.394 3.960 -0.000 0.000 0.296 354 G HA3 0.435 4.394 3.960 -0.000 0.000 0.296 354 G C -0.706 173.811 174.900 -0.638 0.000 1.240 354 G CA -0.658 44.352 45.100 -0.150 0.000 0.872 354 G HN 0.363 nan 8.290 nan 0.000 0.480 355 L N -0.534 120.003 121.223 -1.145 0.000 2.475 355 L HA 0.512 4.852 4.340 -0.000 0.000 0.212 355 L C 0.202 176.398 176.870 -1.122 0.000 1.204 355 L CA -0.348 53.641 54.840 -1.418 0.000 0.843 355 L CB 0.089 41.224 42.059 -1.540 0.000 1.360 355 L HN 0.410 nan 8.230 nan 0.000 0.527 356 F N -1.819 117.887 119.950 -0.406 0.000 2.461 356 F HA 0.309 4.836 4.527 -0.000 0.000 0.332 356 F C 1.337 177.106 175.800 -0.052 0.000 1.073 356 F CA -0.579 57.333 58.000 -0.148 0.000 1.017 356 F CB 0.798 39.761 39.000 -0.062 0.000 1.301 356 F HN 0.273 nan 8.300 nan 0.000 0.492 357 S N -1.296 114.536 115.700 0.220 0.000 2.371 357 S HA -0.008 4.462 4.470 -0.000 0.000 0.221 357 S C 0.271 174.948 174.600 0.128 0.000 1.036 357 S CA 0.455 58.743 58.200 0.145 0.000 0.965 357 S CB -0.275 62.995 63.200 0.118 0.000 0.845 357 S HN 0.539 nan 8.310 nan 0.000 0.475 358 E N 1.459 121.737 120.200 0.129 0.000 2.366 358 E HA 0.111 4.461 4.350 -0.000 0.000 0.266 358 E C -0.111 176.535 176.600 0.076 0.000 1.051 358 E CA -0.191 56.254 56.400 0.074 0.000 0.884 358 E CB 0.525 30.244 29.700 0.032 0.000 1.006 358 E HN 0.183 nan 8.360 nan 0.000 0.417 359 D N 2.531 122.961 120.400 0.051 0.000 2.323 359 D HA -0.037 4.603 4.640 -0.000 0.000 0.209 359 D C 1.434 177.746 176.300 0.020 0.000 0.973 359 D CA 0.384 54.416 54.000 0.053 0.000 0.874 359 D CB 0.237 41.062 40.800 0.042 0.000 0.930 359 D HN 0.620 nan 8.370 nan 0.000 0.521 360 G N 1.576 110.365 108.800 -0.018 0.000 2.813 360 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.208 360 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.208 360 G C 0.407 175.251 174.900 -0.093 0.000 1.395 360 G CA 0.773 45.840 45.100 -0.055 0.000 0.849 360 G HN 0.161 nan 8.290 nan 0.000 0.617 361 V N 0.652 120.463 119.914 -0.172 0.000 3.932 361 V HA -0.073 4.047 4.120 -0.000 0.000 0.535 361 V C 0.462 176.425 176.094 -0.218 0.000 0.690 361 V CA 1.005 63.134 62.300 -0.285 0.000 2.073 361 V CB -2.161 29.306 31.823 -0.594 0.000 2.455 361 V HN 1.290 nan 8.190 nan 0.000 0.518 362 T N 1.843 116.273 114.554 -0.206 0.000 2.838 362 T HA 0.748 5.098 4.350 -0.000 0.000 0.292 362 T C 0.677 175.304 174.700 -0.122 0.000 1.113 362 T CA -0.464 61.502 62.100 -0.223 0.000 1.008 362 T CB 1.792 70.560 68.868 -0.167 0.000 1.259 362 T HN 0.290 nan 8.240 nan 0.000 0.520 363 L N 0.357 121.512 121.223 -0.115 0.000 2.079 363 L HA -0.080 4.260 4.340 -0.000 0.000 0.210 363 L C 2.681 179.549 176.870 -0.004 0.000 1.081 363 L CA 1.811 56.643 54.840 -0.013 0.000 0.752 363 L CB -0.422 41.622 42.059 -0.025 0.000 0.896 363 L HN 0.850 nan 8.230 nan 0.000 0.433 364 D N -0.049 120.332 120.400 -0.033 0.000 2.117 364 D HA -0.208 4.432 4.640 -0.000 0.000 0.197 364 D C 1.492 177.782 176.300 -0.017 0.000 0.987 364 D CA 1.224 55.212 54.000 -0.020 0.000 0.829 364 D CB 0.148 40.930 40.800 -0.030 0.000 0.961 364 D HN 0.294 nan 8.370 nan 0.000 0.460 365 D N 0.731 121.106 120.400 -0.042 0.000 2.116 365 D HA -0.177 4.463 4.640 -0.000 0.000 0.193 365 D C 2.213 178.504 176.300 -0.016 0.000 0.998 365 D CA 0.524 54.492 54.000 -0.053 0.000 0.836 365 D CB -0.263 40.465 40.800 -0.121 0.000 0.951 365 D HN 0.305 nan 8.370 nan 0.000 0.449 366 I N 1.022 121.602 120.570 0.016 0.000 2.099 366 I HA -0.257 3.913 4.170 -0.000 0.000 0.239 366 I C 2.443 178.601 176.117 0.069 0.000 1.066 366 I CA 1.213 62.560 61.300 0.079 0.000 1.324 366 I CB -1.052 37.033 38.000 0.141 0.000 1.037 366 I HN 0.047 nan 8.210 nan 0.000 0.401 367 R N 0.906 121.440 120.500 0.057 0.000 2.140 367 R HA -0.195 4.145 4.340 -0.000 0.000 0.250 367 R C 1.284 177.617 176.300 0.054 0.000 1.150 367 R CA 1.377 57.510 56.100 0.055 0.000 0.966 367 R CB -0.412 29.912 30.300 0.040 0.000 0.869 367 R HN 0.395 nan 8.270 nan 0.000 0.445 368 K N 0.866 121.289 120.400 0.039 0.000 3.041 368 K HA 0.221 4.541 4.320 -0.000 0.000 0.243 368 K C -0.428 176.194 176.600 0.037 0.000 1.167 368 K CA 0.044 56.352 56.287 0.036 0.000 1.235 368 K CB 0.184 32.696 32.500 0.021 0.000 1.205 368 K HN 0.149 nan 8.250 nan 0.000 0.448 369 I N 1.083 121.683 120.570 0.050 0.000 2.412 369 I HA 0.105 4.275 4.170 -0.000 0.000 0.296 369 I C 0.151 176.293 176.117 0.042 0.000 0.987 369 I CA -0.729 60.599 61.300 0.047 0.000 1.180 369 I CB 1.741 39.779 38.000 0.063 0.000 1.340 369 I HN 0.129 nan 8.210 nan 0.000 0.455 370 E N 6.040 126.254 120.200 0.025 0.000 1.814 370 E HA 0.082 4.432 4.350 -0.000 0.000 0.264 370 E C 0.936 177.509 176.600 -0.045 0.000 1.179 370 E CA -0.156 56.243 56.400 -0.001 0.000 0.972 370 E CB 0.750 30.451 29.700 0.002 0.000 1.077 370 E HN 0.438 nan 8.360 nan 0.000 0.417 371 R N 3.577 124.035 120.500 -0.070 0.000 2.075 371 R HA -0.121 4.219 4.340 -0.000 0.000 0.230 371 R C 0.809 176.952 176.300 -0.262 0.000 1.140 371 R CA 1.130 57.163 56.100 -0.112 0.000 0.928 371 R CB -0.157 30.107 30.300 -0.061 0.000 0.834 371 R HN 0.474 nan 8.270 nan 0.000 0.429 372 N N 2.367 120.714 118.700 -0.589 0.000 2.377 372 N HA -0.161 4.579 4.740 -0.000 0.000 0.299 372 N C -0.865 174.413 175.510 -0.387 0.000 1.251 372 N CA 0.789 53.329 53.050 -0.850 0.000 1.130 372 N CB -0.355 37.181 38.487 -1.584 0.000 1.487 372 N HN 0.471 nan 8.380 nan 0.000 0.490 373 R N -1.560 118.807 120.500 -0.221 0.000 3.110 373 R HA 0.162 4.502 4.340 -0.000 0.000 0.287 373 R C -1.444 174.844 176.300 -0.020 0.000 0.969 373 R CA -0.967 55.079 56.100 -0.089 0.000 0.828 373 R CB 0.195 30.457 30.300 -0.062 0.000 1.354 373 R HN -0.013 nan 8.270 nan 0.000 0.524 374 Q N 0.209 120.023 119.800 0.024 0.000 2.382 374 Q HA 0.416 4.756 4.340 -0.000 0.000 0.229 374 Q C -2.149 173.891 176.000 0.068 0.000 1.006 374 Q CA -1.753 54.091 55.803 0.068 0.000 0.916 374 Q CB 0.603 29.391 28.738 0.084 0.000 1.235 374 Q HN 0.413 nan 8.270 nan 0.000 0.512 375 P HA 0.238 nan 4.420 nan 0.000 0.278 375 P C -2.284 175.068 177.300 0.086 0.000 1.238 375 P CA -1.069 62.098 63.100 0.111 0.000 0.794 375 P CB 0.071 31.883 31.700 0.186 0.000 0.955 376 P HA 0.068 nan 4.420 nan 0.000 0.272 376 P C 0.141 177.457 177.300 0.026 0.000 1.240 376 P CA 0.110 63.238 63.100 0.047 0.000 0.791 376 P CB 0.373 32.102 31.700 0.049 0.000 0.978 377 D N -0.807 119.597 120.400 0.007 0.000 2.363 377 D HA 0.011 4.651 4.640 -0.000 0.000 0.226 377 D C 0.374 176.647 176.300 -0.044 0.000 1.020 377 D CA 0.827 54.807 54.000 -0.033 0.000 0.892 377 D CB -0.035 40.754 40.800 -0.020 0.000 0.900 377 D HN 0.422 nan 8.370 nan 0.000 0.531 378 S N -2.015 113.682 115.700 -0.004 0.000 2.645 378 S HA 0.569 5.039 4.470 -0.000 0.000 0.268 378 S C -0.074 174.556 174.600 0.050 0.000 1.110 378 S CA -0.416 57.792 58.200 0.014 0.000 0.823 378 S CB 1.849 65.056 63.200 0.011 0.000 1.091 378 S HN 0.443 nan 8.310 nan 0.000 0.466 379 G N 0.830 109.676 108.800 0.077 0.000 2.422 379 G HA2 0.183 4.143 3.960 -0.000 0.000 0.607 379 G HA3 0.183 4.143 3.960 -0.000 0.000 0.607 379 G C -2.778 172.225 174.900 0.172 0.000 1.270 379 G CA -0.041 45.119 45.100 0.100 0.000 0.992 379 G HN 0.754 nan 8.290 nan 0.000 0.499 380 P HA -0.138 nan 4.420 nan 0.000 0.202 380 P C 2.286 179.779 177.300 0.321 0.000 1.149 380 P CA 2.313 65.627 63.100 0.357 0.000 0.931 380 P CB -0.116 31.677 31.700 0.155 0.000 0.762 381 M N -0.809 118.918 119.600 0.212 0.000 2.195 381 M HA -0.300 4.180 4.480 -0.000 0.000 0.254 381 M C 2.095 178.492 176.300 0.161 0.000 1.083 381 M CA 2.033 57.431 55.300 0.164 0.000 1.069 381 M CB -0.839 31.830 32.600 0.115 0.000 1.364 381 M HN 0.097 nan 8.290 nan 0.000 0.403 382 C N 0.901 120.299 119.300 0.163 0.000 2.508 382 C HA -0.128 4.332 4.460 -0.000 0.000 0.280 382 C C 2.146 177.259 174.990 0.204 0.000 1.262 382 C CA 1.526 60.657 59.018 0.188 0.000 1.706 382 C CB -1.115 26.682 27.740 0.096 0.000 2.078 382 C HN 0.637 nan 8.230 nan 0.000 0.480 383 D N 0.834 121.306 120.400 0.121 0.000 2.116 383 D HA -0.148 4.492 4.640 -0.000 0.000 0.193 383 D C 1.952 178.168 176.300 -0.141 0.000 0.998 383 D CA 1.202 55.207 54.000 0.008 0.000 0.836 383 D CB -0.768 40.008 40.800 -0.041 0.000 0.951 383 D HN 0.386 nan 8.370 nan 0.000 0.449 384 L N 0.223 121.344 121.223 -0.171 0.000 2.197 384 L HA -0.152 4.188 4.340 -0.000 0.000 0.215 384 L C 1.988 178.775 176.870 -0.139 0.000 1.095 384 L CA 1.440 56.146 54.840 -0.224 0.000 0.764 384 L CB -0.290 41.752 42.059 -0.028 0.000 0.897 384 L HN 0.083 nan 8.230 nan 0.000 0.436 385 L N -4.398 116.801 121.223 -0.041 0.000 2.766 385 L HA 0.051 4.391 4.340 -0.000 0.000 0.242 385 L C 0.995 177.631 176.870 -0.389 0.000 1.136 385 L CA -0.162 54.607 54.840 -0.118 0.000 0.933 385 L CB -0.084 41.948 42.059 -0.044 0.000 1.241 385 L HN 0.227 nan 8.230 nan 0.000 0.522 386 W N -0.611 120.508 121.300 -0.302 0.000 2.413 386 W HA 0.176 4.836 4.660 -0.000 0.000 0.288 386 W C 1.342 177.705 176.519 -0.260 0.000 0.958 386 W CA -0.195 56.952 57.345 -0.330 0.000 1.333 386 W CB 0.470 29.911 29.460 -0.031 0.000 1.002 386 W HN -0.090 nan 8.180 nan 0.000 0.562 387 S N 0.942 116.637 115.700 -0.007 0.000 2.592 387 S HA 0.373 4.843 4.470 -0.000 0.000 0.271 387 S C -0.320 174.339 174.600 0.099 0.000 1.326 387 S CA -0.180 58.085 58.200 0.109 0.000 1.024 387 S CB 1.461 64.764 63.200 0.171 0.000 0.921 387 S HN -0.023 nan 8.310 nan 0.000 0.527 388 D N 2.183 122.614 120.400 0.051 0.000 2.619 388 D HA 0.476 5.116 4.640 -0.000 0.000 0.241 388 D C -2.546 173.370 176.300 -0.640 0.000 1.087 388 D CA -1.345 52.566 54.000 -0.147 0.000 0.851 388 D CB 2.021 42.759 40.800 -0.103 0.000 1.474 388 D HN 0.358 nan 8.370 nan 0.000 0.478 389 P HA 0.015 nan 4.420 nan 0.000 0.271 389 P C -0.748 176.197 177.300 -0.591 0.000 1.244 389 P CA -0.133 62.260 63.100 -1.178 0.000 0.793 389 P CB 1.271 32.520 31.700 -0.752 0.000 0.984 390 Q N 0.619 120.243 119.800 -0.294 0.000 2.345 390 Q HA 0.287 4.627 4.340 -0.000 0.000 0.275 390 Q C -2.043 174.012 176.000 0.093 0.000 1.063 390 Q CA -2.082 53.666 55.803 -0.092 0.000 0.819 390 Q CB 2.725 31.413 28.738 -0.082 0.000 1.356 390 Q HN 0.157 nan 8.270 nan 0.000 0.418 391 P HA -0.163 nan 4.420 nan 0.000 0.216 391 P C -0.054 177.275 177.300 0.049 0.000 1.153 391 P CA 1.042 64.178 63.100 0.060 0.000 0.844 391 P CB 0.183 31.888 31.700 0.008 0.000 0.787 392 Q N 0.566 120.379 119.800 0.022 0.000 2.382 392 Q HA 0.142 4.482 4.340 -0.000 0.000 0.229 392 Q C -0.095 175.905 176.000 0.001 0.000 1.006 392 Q CA -0.353 55.457 55.803 0.010 0.000 0.916 392 Q CB 0.305 29.050 28.738 0.012 0.000 1.235 392 Q HN 0.050 nan 8.270 nan 0.000 0.512 393 N N -0.093 118.605 118.700 -0.004 0.000 2.453 393 N HA 0.304 5.044 4.740 -0.000 0.000 0.253 393 N C 0.331 175.851 175.510 0.018 0.000 1.252 393 N CA 1.356 54.403 53.050 -0.006 0.000 0.917 393 N CB 0.450 38.935 38.487 -0.003 0.000 1.117 393 N HN 0.867 nan 8.380 nan 0.000 0.442 394 G N 0.722 109.541 108.800 0.032 0.000 2.787 394 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.685 394 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.685 394 G C -0.210 174.737 174.900 0.079 0.000 1.437 394 G CA -0.691 44.442 45.100 0.054 0.000 0.872 394 G HN 0.529 nan 8.290 nan 0.000 0.566 395 R N -0.239 120.317 120.500 0.093 0.000 2.840 395 R HA 0.789 5.129 4.340 -0.000 0.000 0.282 395 R C 0.542 176.890 176.300 0.080 0.000 1.133 395 R CA 0.247 56.413 56.100 0.110 0.000 1.208 395 R CB 0.066 30.431 30.300 0.108 0.000 1.160 395 R HN 1.004 nan 8.270 nan 0.000 0.576 396 S N -0.783 114.965 115.700 0.080 0.000 2.578 396 S HA 0.287 4.757 4.470 -0.000 0.000 0.272 396 S C -0.740 173.903 174.600 0.071 0.000 1.145 396 S CA -0.783 57.459 58.200 0.070 0.000 0.835 396 S CB 1.290 64.530 63.200 0.066 0.000 1.104 396 S HN 0.315 nan 8.310 nan 0.000 0.458 397 I N 2.426 123.045 120.570 0.082 0.000 2.598 397 I HA 0.111 4.281 4.170 -0.000 0.000 0.284 397 I C 1.187 177.343 176.117 0.065 0.000 1.140 397 I CA 0.381 61.730 61.300 0.082 0.000 1.420 397 I CB 0.689 38.752 38.000 0.106 0.000 1.387 397 I HN 0.646 nan 8.210 nan 0.000 0.553 398 S N 5.397 121.108 115.700 0.019 0.000 2.558 398 S HA 0.011 4.481 4.470 -0.000 0.000 0.288 398 S C 1.329 175.810 174.600 -0.198 0.000 1.318 398 S CA -0.084 58.084 58.200 -0.053 0.000 1.056 398 S CB 0.433 63.633 63.200 -0.000 0.000 0.853 398 S HN 0.565 nan 8.310 nan 0.000 0.505 399 K N 2.783 122.905 120.400 -0.463 0.000 2.283 399 K HA 0.003 4.323 4.320 -0.000 0.000 0.202 399 K C 2.110 178.440 176.600 -0.449 0.000 1.048 399 K CA 0.969 56.639 56.287 -1.028 0.000 0.948 399 K CB 0.012 31.915 32.500 -0.996 0.000 0.742 399 K HN 0.532 nan 8.250 nan 0.000 0.458 400 R N -0.745 119.648 120.500 -0.178 0.000 2.153 400 R HA 0.008 4.348 4.340 -0.000 0.000 0.218 400 R C 1.402 177.739 176.300 0.060 0.000 1.072 400 R CA 0.933 57.042 56.100 0.015 0.000 0.990 400 R CB 0.158 30.580 30.300 0.204 0.000 0.889 400 R HN 0.393 nan 8.270 nan 0.000 0.452 401 G N 0.370 109.169 108.800 -0.002 0.000 2.213 401 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.226 401 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.226 401 G C -0.117 174.731 174.900 -0.087 0.000 0.992 401 G CA 0.014 45.109 45.100 -0.008 0.000 0.632 401 G HN 0.307 nan 8.290 nan 0.000 0.511 402 V N -0.612 119.213 119.914 -0.149 0.000 2.962 402 V HA 0.850 4.970 4.120 -0.000 0.000 0.313 402 V C 0.666 176.685 176.094 -0.126 0.000 1.099 402 V CA 1.059 63.195 62.300 -0.272 0.000 0.971 402 V CB 1.444 32.822 31.823 -0.742 0.000 1.028 402 V HN 2.324 nan 8.190 nan 0.000 0.430 403 S N 2.768 118.415 115.700 -0.088 0.000 3.307 403 S HA -0.185 4.285 4.470 -0.000 0.000 0.634 403 S C 0.104 174.735 174.600 0.050 0.000 2.711 403 S CA 1.072 59.286 58.200 0.024 0.000 2.940 403 S CB -1.465 61.802 63.200 0.113 0.000 0.331 403 S HN 2.795 nan 8.310 nan 0.000 1.766 404 C N 0.752 120.107 119.300 0.092 0.000 3.259 404 C HA 0.913 5.373 4.460 -0.000 0.000 0.328 404 C C -0.548 174.519 174.990 0.128 0.000 1.425 404 C CA -0.664 58.413 59.018 0.098 0.000 1.465 404 C CB 1.007 28.814 27.740 0.113 0.000 1.890 404 C HN 0.971 nan 8.230 nan 0.000 0.450 405 Q N 0.373 120.231 119.800 0.097 0.000 2.248 405 Q HA 0.765 5.105 4.340 -0.000 0.000 0.263 405 Q C -1.334 174.750 176.000 0.141 0.000 1.007 405 Q CA -0.221 55.599 55.803 0.027 0.000 0.877 405 Q CB 2.227 30.936 28.738 -0.049 0.000 1.315 405 Q HN 0.786 nan 8.270 nan 0.000 0.454 406 F N -2.332 117.644 119.950 0.044 0.000 2.591 406 F HA 0.775 5.302 4.527 -0.000 0.000 0.309 406 F C -0.111 175.740 175.800 0.085 0.000 1.098 406 F CA -1.116 56.917 58.000 0.054 0.000 0.937 406 F CB 0.896 39.922 39.000 0.043 0.000 1.250 406 F HN 0.553 nan 8.300 nan 0.000 0.447 407 G N 1.059 109.953 108.800 0.156 0.000 2.557 407 G HA2 0.506 4.466 3.960 -0.000 0.000 0.292 407 G HA3 0.506 4.466 3.960 -0.000 0.000 0.292 407 G C -2.028 172.629 174.900 -0.404 0.000 1.237 407 G CA -1.838 43.227 45.100 -0.057 0.000 0.978 407 G HN 0.511 nan 8.290 nan 0.000 0.498 408 P HA -0.129 nan 4.420 nan 0.000 0.219 408 P C 0.822 177.980 177.300 -0.236 0.000 1.146 408 P CA 1.709 64.332 63.100 -0.795 0.000 0.808 408 P CB 0.086 31.565 31.700 -0.368 0.000 0.779 409 D N 0.103 120.432 120.400 -0.118 0.000 2.117 409 D HA -0.125 4.515 4.640 -0.000 0.000 0.198 409 D C 1.850 178.167 176.300 0.028 0.000 0.982 409 D CA 0.809 54.797 54.000 -0.020 0.000 0.828 409 D CB -1.524 39.273 40.800 -0.003 0.000 0.967 409 D HN 0.037 nan 8.370 nan 0.000 0.464 410 V N 0.516 120.460 119.914 0.049 0.000 2.407 410 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 410 V C 2.462 178.623 176.094 0.112 0.000 1.055 410 V CA 2.067 64.426 62.300 0.098 0.000 1.049 410 V CB -0.988 30.923 31.823 0.145 0.000 0.662 410 V HN 0.330 nan 8.190 nan 0.000 0.455 411 T N -0.452 114.178 114.554 0.126 0.000 2.812 411 T HA -0.187 4.163 4.350 -0.000 0.000 0.264 411 T C 1.955 176.767 174.700 0.187 0.000 1.042 411 T CA 1.657 63.869 62.100 0.187 0.000 1.140 411 T CB -0.134 68.959 68.868 0.376 0.000 0.870 411 T HN 0.447 nan 8.240 nan 0.000 0.445 412 K N 1.075 121.549 120.400 0.124 0.000 2.026 412 K HA -0.043 4.277 4.320 -0.000 0.000 0.208 412 K C 2.511 179.178 176.600 0.111 0.000 1.048 412 K CA 1.187 57.541 56.287 0.111 0.000 0.929 412 K CB -0.355 32.185 32.500 0.067 0.000 0.713 412 K HN 0.251 nan 8.250 nan 0.000 0.439 413 A N 1.145 124.026 122.820 0.103 0.000 1.849 413 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 413 A C 2.054 179.702 177.584 0.107 0.000 1.202 413 A CA 1.833 53.922 52.037 0.087 0.000 0.629 413 A CB -1.200 17.851 19.000 0.085 0.000 0.834 413 A HN 0.526 nan 8.150 nan 0.000 0.447 414 F N 0.492 120.456 119.950 0.023 0.000 2.063 414 F HA -0.255 4.272 4.527 -0.000 0.000 0.298 414 F C 2.067 177.884 175.800 0.028 0.000 1.109 414 F CA 2.142 60.158 58.000 0.027 0.000 1.212 414 F CB -0.332 38.690 39.000 0.036 0.000 0.973 414 F HN 0.187 nan 8.300 nan 0.000 0.480 415 L N 0.013 121.411 121.223 0.292 0.000 1.990 415 L HA -0.286 4.053 4.340 -0.000 0.000 0.213 415 L C 2.495 179.384 176.870 0.033 0.000 1.072 415 L CA 2.086 57.038 54.840 0.186 0.000 0.755 415 L CB -0.853 41.326 42.059 0.199 0.000 0.889 415 L HN 0.233 nan 8.230 nan 0.000 0.432 416 E N -0.200 120.018 120.200 0.030 0.000 2.017 416 E HA -0.298 4.052 4.350 -0.000 0.000 0.193 416 E C 2.019 178.584 176.600 -0.059 0.000 0.997 416 E CA 1.368 57.766 56.400 -0.004 0.000 0.804 416 E CB -0.141 29.566 29.700 0.011 0.000 0.757 416 E HN 0.404 nan 8.360 nan 0.000 0.448 417 E N 0.214 120.358 120.200 -0.094 0.000 2.455 417 E HA -0.175 4.175 4.350 -0.000 0.000 0.202 417 E C 0.759 177.234 176.600 -0.209 0.000 1.045 417 E CA 0.652 56.967 56.400 -0.142 0.000 0.872 417 E CB 0.151 29.756 29.700 -0.158 0.000 0.792 417 E HN 0.162 nan 8.360 nan 0.000 0.542 418 N N 0.097 118.654 118.700 -0.238 0.000 2.143 418 N HA -0.015 4.725 4.740 -0.000 0.000 0.222 418 N C -0.387 175.050 175.510 -0.122 0.000 1.264 418 N CA 0.078 52.982 53.050 -0.242 0.000 0.897 418 N CB 0.685 38.904 38.487 -0.447 0.000 1.092 418 N HN 0.074 nan 8.380 nan 0.000 0.516 419 N N 0.885 119.539 118.700 -0.076 0.000 2.754 419 N HA -0.165 4.575 4.740 -0.000 0.000 0.248 419 N C -1.403 174.099 175.510 -0.013 0.000 1.093 419 N CA 0.457 53.488 53.050 -0.033 0.000 0.699 419 N CB -1.368 37.099 38.487 -0.033 0.000 1.016 419 N HN 0.285 nan 8.380 nan 0.000 0.552 420 L N -0.254 120.971 121.223 0.003 0.000 2.317 420 L HA 0.407 4.747 4.340 -0.000 0.000 0.281 420 L C 0.991 177.904 176.870 0.072 0.000 1.024 420 L CA -1.049 53.811 54.840 0.033 0.000 0.810 420 L CB 1.373 43.478 42.059 0.076 0.000 1.240 420 L HN 0.019 nan 8.230 nan 0.000 0.427 421 D N 1.045 121.490 120.400 0.075 0.000 2.085 421 D HA -0.039 4.601 4.640 -0.000 0.000 0.199 421 D C -0.329 176.131 176.300 0.267 0.000 0.981 421 D CA 1.900 56.002 54.000 0.169 0.000 0.834 421 D CB 0.061 41.002 40.800 0.234 0.000 0.992 421 D HN 0.496 nan 8.370 nan 0.000 0.457 422 Y N -1.334 119.018 120.300 0.086 0.000 2.744 422 Y HA 0.542 5.092 4.550 -0.000 0.000 0.330 422 Y C -1.253 174.707 175.900 0.099 0.000 1.263 422 Y CA -1.783 56.378 58.100 0.101 0.000 1.065 422 Y CB 0.890 39.401 38.460 0.085 0.000 1.306 422 Y HN -0.103 nan 8.280 nan 0.000 0.459 423 I N 0.143 120.776 120.570 0.105 0.000 2.846 423 I HA 0.755 4.925 4.170 -0.000 0.000 0.307 423 I C -1.440 174.748 176.117 0.118 0.000 1.053 423 I CA -1.303 59.989 61.300 -0.013 0.000 1.050 423 I CB 2.576 40.583 38.000 0.010 0.000 1.239 423 I HN 0.633 nan 8.210 nan 0.000 0.439 424 I N 3.576 124.171 120.570 0.042 0.000 2.418 424 I HA 0.496 4.666 4.170 -0.000 0.000 0.287 424 I C -0.681 175.477 176.117 0.067 0.000 1.008 424 I CA -0.588 60.786 61.300 0.122 0.000 1.104 424 I CB 1.799 39.868 38.000 0.115 0.000 1.264 424 I HN 0.750 nan 8.210 nan 0.000 0.438 425 R N 3.569 124.114 120.500 0.075 0.000 2.869 425 R HA 0.792 5.132 4.340 -0.000 0.000 0.263 425 R C -0.852 175.474 176.300 0.044 0.000 1.066 425 R CA -0.738 55.377 56.100 0.025 0.000 0.960 425 R CB 1.143 31.430 30.300 -0.021 0.000 1.221 425 R HN 0.384 nan 8.270 nan 0.000 0.474 426 S N -1.465 114.238 115.700 0.005 0.000 3.375 426 S HA 0.160 4.630 4.470 -0.000 0.000 0.178 426 S C 0.075 174.669 174.600 -0.011 0.000 0.868 426 S CA 0.365 58.608 58.200 0.073 0.000 1.129 426 S CB -0.650 62.656 63.200 0.177 0.000 1.035 426 S HN 0.961 nan 8.310 nan 0.000 0.840 427 H N 1.453 120.341 119.070 -0.303 0.000 4.531 427 H HA -0.188 4.368 4.556 -0.000 0.000 0.149 427 H C -0.525 174.691 175.328 -0.188 0.000 0.789 427 H CA 1.908 57.706 56.048 -0.418 0.000 1.231 427 H CB -0.831 28.536 29.762 -0.659 0.000 0.916 427 H HN 0.497 nan 8.280 nan 0.000 0.424 428 E N -0.416 119.648 120.200 -0.227 0.000 2.272 428 E HA 0.490 4.840 4.350 -0.000 0.000 0.269 428 E C -0.422 175.561 176.600 -1.029 0.000 0.877 428 E CA -0.516 55.586 56.400 -0.496 0.000 0.755 428 E CB 2.945 32.429 29.700 -0.359 0.000 1.192 428 E HN 0.055 nan 8.360 nan 0.000 0.422 429 V N 3.045 122.165 119.914 -1.324 0.000 2.963 429 V HA 0.117 4.237 4.120 -0.000 0.000 0.306 429 V C 0.092 175.663 176.094 -0.871 0.000 1.077 429 V CA 0.198 61.442 62.300 -1.759 0.000 1.124 429 V CB 0.396 31.645 31.823 -0.956 0.000 0.987 429 V HN 0.563 nan 8.190 nan 0.000 0.487 430 K N 2.130 122.144 120.400 -0.643 0.000 2.588 430 K HA 0.472 4.792 4.320 -0.000 0.000 0.250 430 K C 0.668 177.109 176.600 -0.265 0.000 0.972 430 K CA -0.034 56.028 56.287 -0.375 0.000 0.821 430 K CB 1.909 34.204 32.500 -0.342 0.000 1.249 430 K HN 0.637 nan 8.250 nan 0.000 0.442 431 A N 2.513 125.195 122.820 -0.230 0.000 1.909 431 A HA -0.229 4.091 4.320 -0.000 0.000 0.221 431 A C 1.188 178.655 177.584 -0.196 0.000 1.223 431 A CA 1.788 53.714 52.037 -0.184 0.000 0.658 431 A CB -0.172 18.724 19.000 -0.173 0.000 0.831 431 A HN 0.688 nan 8.150 nan 0.000 0.462 432 E N -1.290 118.744 120.200 -0.278 0.000 2.445 432 E HA 0.262 4.612 4.350 -0.000 0.000 0.189 432 E C 1.335 177.741 176.600 -0.322 0.000 1.069 432 E CA 0.684 56.889 56.400 -0.325 0.000 0.871 432 E CB -0.232 29.187 29.700 -0.468 0.000 0.991 432 E HN 0.867 nan 8.360 nan 0.000 0.481 433 G N 1.272 109.941 108.800 -0.219 0.000 2.304 433 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.252 433 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.252 433 G C 0.167 175.068 174.900 0.001 0.000 1.014 433 G CA 0.972 46.028 45.100 -0.073 0.000 0.619 433 G HN 0.419 nan 8.290 nan 0.000 0.525 434 Y N -1.633 118.526 120.300 -0.234 0.000 2.725 434 Y HA 0.838 5.388 4.550 -0.000 0.000 0.333 434 Y C -0.816 174.851 175.900 -0.388 0.000 1.242 434 Y CA -0.884 57.020 58.100 -0.327 0.000 1.059 434 Y CB 0.982 39.063 38.460 -0.631 0.000 1.306 434 Y HN 0.317 nan 8.280 nan 0.000 0.454 435 E N 0.943 121.038 120.200 -0.174 0.000 2.363 435 E HA 0.589 4.939 4.350 -0.000 0.000 0.281 435 E C -2.315 174.264 176.600 -0.034 0.000 0.953 435 E CA -0.871 55.401 56.400 -0.214 0.000 0.778 435 E CB 2.881 32.444 29.700 -0.229 0.000 1.220 435 E HN 0.664 nan 8.360 nan 0.000 0.431 436 V N 2.527 122.431 119.914 -0.016 0.000 2.384 436 V HA 0.827 4.947 4.120 -0.000 0.000 0.287 436 V C -0.098 175.984 176.094 -0.020 0.000 1.020 436 V CA -0.126 62.200 62.300 0.044 0.000 0.850 436 V CB 0.853 32.739 31.823 0.104 0.000 0.987 436 V HN 0.756 nan 8.190 nan 0.000 0.436 437 A N 2.747 125.540 122.820 -0.046 0.000 2.483 437 A HA 0.799 5.119 4.320 -0.000 0.000 0.286 437 A C -0.006 177.585 177.584 0.011 0.000 1.207 437 A CA -0.687 51.298 52.037 -0.087 0.000 0.764 437 A CB 0.717 19.559 19.000 -0.262 0.000 1.341 437 A HN 1.081 nan 8.150 nan 0.000 0.428 438 H N -0.780 118.308 119.070 0.031 0.000 2.748 438 H HA -0.208 4.348 4.556 -0.000 0.000 0.322 438 H C 1.418 176.782 175.328 0.059 0.000 1.208 438 H CA 0.927 57.008 56.048 0.056 0.000 1.151 438 H CB -1.238 28.582 29.762 0.097 0.000 1.505 438 H HN 2.314 nan 8.280 nan 0.000 0.429 439 G N -1.113 107.776 108.800 0.147 0.000 2.302 439 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.263 439 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.263 439 G C 1.116 176.059 174.900 0.072 0.000 0.995 439 G CA 1.144 46.300 45.100 0.093 0.000 0.622 439 G HN 1.721 nan 8.290 nan 0.000 0.538 440 G N -1.496 107.357 108.800 0.088 0.000 2.234 440 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.153 440 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.153 440 G C 0.719 175.662 174.900 0.071 0.000 1.013 440 G CA 0.896 46.017 45.100 0.035 0.000 0.712 440 G HN 0.768 nan 8.290 nan 0.000 0.491 441 R N -0.921 119.685 120.500 0.177 0.000 2.210 441 R HA 0.276 4.616 4.340 -0.000 0.000 0.203 441 R C 0.658 177.142 176.300 0.308 0.000 1.010 441 R CA 0.927 57.192 56.100 0.274 0.000 1.008 441 R CB 0.438 30.899 30.300 0.268 0.000 0.923 441 R HN 0.346 nan 8.270 nan 0.000 0.469 442 C N 1.616 121.045 119.300 0.214 0.000 2.321 442 C HA 0.484 4.944 4.460 -0.000 0.000 0.323 442 C C -0.353 174.692 174.990 0.092 0.000 1.191 442 C CA -0.643 58.456 59.018 0.135 0.000 1.455 442 C CB 0.255 27.949 27.740 -0.077 0.000 2.083 442 C HN 0.013 nan 8.230 nan 0.000 0.442 443 V N 6.120 126.151 119.914 0.195 0.000 2.398 443 V HA 0.491 4.611 4.120 -0.000 0.000 0.286 443 V C 0.467 176.665 176.094 0.173 0.000 1.026 443 V CA 0.048 62.479 62.300 0.220 0.000 0.868 443 V CB 2.251 34.295 31.823 0.367 0.000 0.982 443 V HN 0.905 nan 8.190 nan 0.000 0.443 444 T N 4.720 119.344 114.554 0.117 0.000 2.794 444 T HA 0.524 4.874 4.350 -0.000 0.000 0.280 444 T C -0.677 174.116 174.700 0.155 0.000 0.987 444 T CA -0.224 61.924 62.100 0.080 0.000 0.993 444 T CB 1.568 70.414 68.868 -0.037 0.000 0.939 444 T HN 0.423 nan 8.240 nan 0.000 0.449 445 V N 4.973 125.001 119.914 0.190 0.000 2.487 445 V HA 0.743 4.863 4.120 -0.000 0.000 0.298 445 V C -1.691 174.570 176.094 0.278 0.000 1.028 445 V CA -0.835 61.615 62.300 0.250 0.000 0.860 445 V CB 1.356 33.335 31.823 0.259 0.000 0.991 445 V HN 0.817 nan 8.190 nan 0.000 0.427 446 F N 4.173 124.153 119.950 0.050 0.000 2.518 446 F HA 0.559 5.086 4.527 -0.000 0.000 0.323 446 F C 0.774 176.604 175.800 0.050 0.000 1.129 446 F CA -0.154 57.846 58.000 -0.001 0.000 0.920 446 F CB 2.687 41.630 39.000 -0.094 0.000 1.160 446 F HN 0.414 nan 8.300 nan 0.000 0.440 447 S N 3.625 119.212 115.700 -0.188 0.000 2.602 447 S HA 0.433 4.903 4.470 -0.000 0.000 0.240 447 S C 0.113 174.690 174.600 -0.038 0.000 0.992 447 S CA 0.023 58.257 58.200 0.056 0.000 0.971 447 S CB 0.172 63.487 63.200 0.191 0.000 0.855 447 S HN 0.619 nan 8.310 nan 0.000 0.481 448 A N 3.802 126.371 122.820 -0.418 0.000 2.399 448 A HA 0.598 4.918 4.320 -0.000 0.000 0.327 448 A C -2.819 174.710 177.584 -0.092 0.000 1.367 448 A CA -1.836 50.065 52.037 -0.227 0.000 0.842 448 A CB 0.452 19.276 19.000 -0.293 0.000 1.142 448 A HN 0.099 nan 8.150 nan 0.000 0.495 449 P HA 0.049 nan 4.420 nan 0.000 0.275 449 P C 0.115 177.441 177.300 0.044 0.000 1.228 449 P CA -0.029 63.011 63.100 -0.100 0.000 0.786 449 P CB 0.436 31.997 31.700 -0.232 0.000 0.927 450 N N 1.479 120.219 118.700 0.066 0.000 2.714 450 N HA -0.278 4.462 4.740 -0.000 0.000 0.253 450 N C 0.877 176.491 175.510 0.174 0.000 1.024 450 N CA -0.002 53.106 53.050 0.097 0.000 0.726 450 N CB -0.904 37.625 38.487 0.070 0.000 0.908 450 N HN 0.580 nan 8.380 nan 0.000 0.542 451 Y N -0.386 119.972 120.300 0.096 0.000 2.143 451 Y HA -0.438 4.112 4.550 -0.000 0.000 0.226 451 Y C 1.234 177.178 175.900 0.072 0.000 1.288 451 Y CA 2.228 60.411 58.100 0.139 0.000 0.998 451 Y CB -0.304 38.278 38.460 0.204 0.000 0.792 451 Y HN 0.523 nan 8.280 nan 0.000 0.532 452 C N 1.691 120.909 119.300 -0.136 0.000 3.163 452 C HA 0.202 4.662 4.460 -0.000 0.000 0.228 452 C C -0.348 174.619 174.990 -0.038 0.000 1.593 452 C CA -0.580 58.305 59.018 -0.222 0.000 1.489 452 C CB -0.811 26.685 27.740 -0.406 0.000 2.294 452 C HN 0.676 nan 8.230 nan 0.000 0.508 453 D N 1.633 122.054 120.400 0.035 0.000 2.955 453 D HA -0.239 4.401 4.640 -0.000 0.000 0.226 453 D C 1.235 177.569 176.300 0.056 0.000 1.178 453 D CA 1.977 56.029 54.000 0.088 0.000 0.808 453 D CB -0.651 40.238 40.800 0.147 0.000 1.099 453 D HN 0.889 nan 8.370 nan 0.000 0.421 454 Q N -2.806 117.017 119.800 0.039 0.000 2.427 454 Q HA 0.185 4.525 4.340 -0.000 0.000 0.249 454 Q C 1.785 177.798 176.000 0.022 0.000 0.783 454 Q CA -0.475 55.344 55.803 0.027 0.000 0.978 454 Q CB -0.398 28.356 28.738 0.027 0.000 1.273 454 Q HN 0.097 nan 8.270 nan 0.000 0.524 455 M N 1.756 121.395 119.600 0.064 0.000 2.213 455 M HA 0.133 4.613 4.480 -0.000 0.000 0.263 455 M C 1.281 177.586 176.300 0.008 0.000 1.062 455 M CA 2.256 57.589 55.300 0.056 0.000 1.105 455 M CB -0.543 32.153 32.600 0.160 0.000 1.385 455 M HN 0.638 nan 8.290 nan 0.000 0.417 456 G N 1.121 109.936 108.800 0.026 0.000 2.179 456 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.257 456 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.257 456 G C -0.038 174.852 174.900 -0.017 0.000 1.010 456 G CA 0.464 45.564 45.100 -0.000 0.000 0.736 456 G HN 0.686 nan 8.290 nan 0.000 0.513 457 N N -0.049 118.650 118.700 -0.001 0.000 2.513 457 N HA 0.382 5.122 4.740 -0.000 0.000 0.274 457 N C 0.209 175.684 175.510 -0.058 0.000 1.189 457 N CA -0.201 52.828 53.050 -0.034 0.000 0.975 457 N CB 1.218 39.698 38.487 -0.013 0.000 1.157 457 N HN 0.362 nan 8.380 nan 0.000 0.465 458 K N 0.031 120.369 120.400 -0.103 0.000 2.120 458 K HA 0.547 4.867 4.320 -0.000 0.000 0.245 458 K C -0.248 176.218 176.600 -0.224 0.000 1.024 458 K CA -0.644 55.546 56.287 -0.162 0.000 0.906 458 K CB 0.837 33.254 32.500 -0.137 0.000 1.051 458 K HN 0.768 nan 8.250 nan 0.000 0.491 459 A N 0.420 122.952 122.820 -0.479 0.000 2.437 459 A HA 0.724 5.044 4.320 -0.000 0.000 0.292 459 A C -0.997 176.350 177.584 -0.395 0.000 1.173 459 A CA -0.553 51.151 52.037 -0.554 0.000 0.785 459 A CB 1.547 19.865 19.000 -1.137 0.000 1.351 459 A HN 0.693 nan 8.150 nan 0.000 0.431 460 S N -1.210 114.510 115.700 0.033 0.000 2.596 460 S HA 0.810 5.280 4.470 -0.000 0.000 0.270 460 S C -1.244 173.613 174.600 0.428 0.000 1.155 460 S CA -0.537 57.822 58.200 0.265 0.000 0.827 460 S CB 1.099 64.442 63.200 0.237 0.000 1.130 460 S HN 1.813 nan 8.310 nan 0.000 0.467 461 Y N -0.783 119.726 120.300 0.349 0.000 2.553 461 Y HA 0.855 5.405 4.550 -0.000 0.000 0.347 461 Y C -1.165 174.811 175.900 0.128 0.000 1.019 461 Y CA -1.584 56.621 58.100 0.175 0.000 1.032 461 Y CB 0.670 39.156 38.460 0.044 0.000 1.284 461 Y HN 0.732 nan 8.280 nan 0.000 0.466 462 I N 2.926 123.652 120.570 0.259 0.000 2.498 462 I HA 0.294 4.464 4.170 -0.000 0.000 0.301 462 I C -0.738 175.504 176.117 0.209 0.000 0.984 462 I CA -0.887 60.476 61.300 0.104 0.000 1.204 462 I CB 1.074 39.067 38.000 -0.012 0.000 1.362 462 I HN 0.622 nan 8.210 nan 0.000 0.471 463 H N 5.461 124.564 119.070 0.056 0.000 2.541 463 H HA 0.492 5.048 4.556 -0.000 0.000 0.316 463 H C -1.092 174.208 175.328 -0.048 0.000 1.043 463 H CA -0.607 55.457 56.048 0.028 0.000 1.232 463 H CB 1.301 31.132 29.762 0.115 0.000 1.406 463 H HN 0.172 nan 8.280 nan 0.000 0.469 464 L N 3.340 124.585 121.223 0.036 0.000 2.322 464 L HA 0.367 4.707 4.340 -0.000 0.000 0.281 464 L C -0.171 176.676 176.870 -0.038 0.000 1.014 464 L CA -0.503 54.335 54.840 -0.003 0.000 0.815 464 L CB 1.721 43.781 42.059 0.002 0.000 1.247 464 L HN 0.627 nan 8.230 nan 0.000 0.421 465 Q N 1.270 121.054 119.800 -0.027 0.000 2.333 465 Q HA 0.502 4.841 4.340 -0.000 0.000 0.267 465 Q C 1.060 177.049 176.000 -0.019 0.000 1.012 465 Q CA 0.068 55.848 55.803 -0.039 0.000 0.824 465 Q CB 1.854 30.570 28.738 -0.037 0.000 1.290 465 Q HN 0.828 nan 8.270 nan 0.000 0.449 466 G N 1.454 110.242 108.800 -0.020 0.000 2.556 466 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.220 466 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.220 466 G C 1.242 176.140 174.900 -0.002 0.000 1.156 466 G CA 1.425 46.520 45.100 -0.008 0.000 0.766 466 G HN 0.750 nan 8.290 nan 0.000 0.583 467 S N -1.171 114.526 115.700 -0.005 0.000 2.453 467 S HA 0.028 4.498 4.470 -0.000 0.000 0.231 467 S C 0.701 175.302 174.600 0.003 0.000 1.005 467 S CA 1.170 59.370 58.200 -0.001 0.000 0.949 467 S CB 0.266 63.463 63.200 -0.005 0.000 0.774 467 S HN 0.283 nan 8.310 nan 0.000 0.510 468 D N 0.367 120.768 120.400 0.002 0.000 2.328 468 D HA 0.226 4.866 4.640 -0.000 0.000 0.243 468 D C 0.083 176.391 176.300 0.013 0.000 1.324 468 D CA -0.490 53.513 54.000 0.006 0.000 0.966 468 D CB 0.581 41.378 40.800 -0.006 0.000 1.324 468 D HN -0.015 nan 8.370 nan 0.000 0.549 469 L N 1.892 123.140 121.223 0.042 0.000 2.749 469 L HA 0.084 4.423 4.340 -0.000 0.000 0.245 469 L C 1.198 178.142 176.870 0.122 0.000 1.156 469 L CA 0.546 55.436 54.840 0.083 0.000 0.890 469 L CB -1.527 40.598 42.059 0.109 0.000 1.036 469 L HN 0.288 nan 8.230 nan 0.000 0.441 470 R N 2.236 122.749 120.500 0.022 0.000 2.570 470 R HA 0.063 4.403 4.340 -0.000 0.000 0.277 470 R C -2.030 174.183 176.300 -0.145 0.000 1.039 470 R CA -0.913 55.137 56.100 -0.084 0.000 1.065 470 R CB 0.362 30.606 30.300 -0.093 0.000 0.964 470 R HN -0.020 nan 8.270 nan 0.000 0.428 471 P HA 0.003 nan 4.420 nan 0.000 0.276 471 P C -1.377 175.517 177.300 -0.678 0.000 1.243 471 P CA 0.154 62.950 63.100 -0.505 0.000 0.768 471 P CB 0.951 32.207 31.700 -0.739 0.000 0.856 472 Q N 2.982 122.478 119.800 -0.506 0.000 2.466 472 Q HA 0.331 4.671 4.340 -0.000 0.000 0.242 472 Q C -0.613 175.077 176.000 -0.516 0.000 1.046 472 Q CA -0.597 54.964 55.803 -0.402 0.000 0.841 472 Q CB 0.444 29.130 28.738 -0.087 0.000 1.193 472 Q HN 0.387 nan 8.270 nan 0.000 0.508 473 F N 2.066 121.773 119.950 -0.405 0.000 2.484 473 F HA 0.132 4.659 4.527 -0.000 0.000 0.360 473 F C 0.828 176.271 175.800 -0.595 0.000 1.101 473 F CA 0.086 57.769 58.000 -0.528 0.000 1.251 473 F CB 0.551 38.967 39.000 -0.973 0.000 1.132 473 F HN 0.368 nan 8.300 nan 0.000 0.570 474 H N 3.213 122.142 119.070 -0.236 0.000 2.800 474 H HA 0.249 4.805 4.556 -0.000 0.000 0.322 474 H C -0.681 174.444 175.328 -0.338 0.000 0.979 474 H CA -0.605 55.184 56.048 -0.431 0.000 1.277 474 H CB 1.377 30.562 29.762 -0.961 0.000 1.484 474 H HN 0.624 nan 8.280 nan 0.000 0.512 475 Q N 3.427 123.215 119.800 -0.020 0.000 2.243 475 Q HA 0.379 4.719 4.340 -0.000 0.000 0.252 475 Q C -0.443 175.667 176.000 0.184 0.000 0.909 475 Q CA -0.593 55.252 55.803 0.070 0.000 0.922 475 Q CB 1.795 30.561 28.738 0.047 0.000 1.215 475 Q HN 0.477 nan 8.270 nan 0.000 0.427 476 F N -1.767 118.182 119.950 -0.002 0.000 2.640 476 F HA 0.862 5.389 4.527 -0.000 0.000 0.324 476 F C -0.248 175.583 175.800 0.052 0.000 1.077 476 F CA -0.892 57.138 58.000 0.049 0.000 0.965 476 F CB 1.824 40.893 39.000 0.116 0.000 1.351 476 F HN 0.343 nan 8.300 nan 0.000 0.487 477 T N -0.564 114.095 114.554 0.175 0.000 2.693 477 T HA 0.592 4.942 4.350 -0.000 0.000 0.278 477 T C 0.951 175.703 174.700 0.087 0.000 0.994 477 T CA 0.057 62.170 62.100 0.022 0.000 1.033 477 T CB 1.154 70.041 68.868 0.032 0.000 1.342 477 T HN 1.197 nan 8.240 nan 0.000 0.538 478 A N 0.480 123.329 122.820 0.048 0.000 2.459 478 A HA -0.133 4.187 4.320 -0.000 0.000 0.260 478 A C 0.842 178.498 177.584 0.120 0.000 2.445 478 A CA 2.336 54.418 52.037 0.075 0.000 1.030 478 A CB -1.833 17.207 19.000 0.067 0.000 0.575 478 A HN 1.786 nan 8.150 nan 0.000 0.466 479 V N -0.425 119.562 119.914 0.121 0.000 3.478 479 V HA -0.114 4.006 4.120 -0.000 0.000 0.490 479 V C -2.118 174.060 176.094 0.141 0.000 0.682 479 V CA 0.130 62.507 62.300 0.129 0.000 2.029 479 V CB -1.474 30.438 31.823 0.148 0.000 2.466 479 V HN 0.934 nan 8.190 nan 0.000 0.504 480 P HA 0.260 nan 4.420 nan 0.000 0.267 480 P C -0.691 176.639 177.300 0.051 0.000 1.200 480 P CA 0.257 63.411 63.100 0.089 0.000 0.772 480 P CB 0.556 32.267 31.700 0.018 0.000 0.855 481 H N 0.798 119.758 119.070 -0.183 0.000 2.895 481 H HA 0.500 5.056 4.556 -0.000 0.000 0.373 481 H C -2.570 172.540 175.328 -0.362 0.000 1.174 481 H CA -2.388 53.353 56.048 -0.511 0.000 1.144 481 H CB 0.211 29.751 29.762 -0.369 0.000 1.793 481 H HN 0.195 nan 8.280 nan 0.000 0.551 482 P HA -0.084 nan 4.420 nan 0.000 0.273 482 P C 0.515 177.720 177.300 -0.159 0.000 1.248 482 P CA -0.262 62.696 63.100 -0.238 0.000 0.817 482 P CB 0.971 32.623 31.700 -0.079 0.000 0.995 483 N N -0.934 117.729 118.700 -0.063 0.000 2.285 483 N HA 0.121 4.861 4.740 -0.000 0.000 0.278 483 N C -0.628 174.920 175.510 0.063 0.000 1.289 483 N CA 0.118 53.136 53.050 -0.054 0.000 0.934 483 N CB -0.021 38.441 38.487 -0.041 0.000 1.048 483 N HN 0.244 nan 8.380 nan 0.000 0.499 484 V N 0.181 120.111 119.914 0.026 0.000 3.144 484 V HA -0.179 3.941 4.120 -0.000 0.000 0.452 484 V C -0.536 175.591 176.094 0.056 0.000 0.682 484 V CA -0.030 62.278 62.300 0.012 0.000 1.986 484 V CB -1.003 30.800 31.823 -0.033 0.000 2.461 484 V HN 0.684 nan 8.190 nan 0.000 0.493 485 K N 6.525 126.941 120.400 0.026 0.000 2.168 485 K HA 0.475 4.795 4.320 -0.000 0.000 0.258 485 K C -2.002 174.634 176.600 0.059 0.000 1.010 485 K CA -1.335 54.987 56.287 0.059 0.000 0.929 485 K CB 0.596 33.111 32.500 0.024 0.000 0.998 485 K HN 0.526 nan 8.250 nan 0.000 0.479 486 P HA -0.120 nan 4.420 nan 0.000 0.265 486 P C -0.501 176.829 177.300 0.051 0.000 1.193 486 P CA 0.598 63.729 63.100 0.052 0.000 0.765 486 P CB 0.363 32.071 31.700 0.014 0.000 0.823 487 M N 0.648 120.298 119.600 0.082 0.000 2.399 487 M HA -0.233 4.247 4.480 -0.000 0.000 0.191 487 M C 0.774 177.128 176.300 0.090 0.000 0.732 487 M CA 0.630 56.002 55.300 0.119 0.000 0.512 487 M CB -1.948 30.714 32.600 0.103 0.000 1.191 487 M HN 0.498 nan 8.290 nan 0.000 0.894 488 A N -1.050 121.832 122.820 0.103 0.000 2.208 488 A HA 0.194 4.514 4.320 -0.000 0.000 0.209 488 A C 0.450 177.861 177.584 -0.288 0.000 1.161 488 A CA 0.980 52.952 52.037 -0.108 0.000 0.782 488 A CB 0.057 18.932 19.000 -0.208 0.000 0.816 488 A HN 0.631 nan 8.150 nan 0.000 0.477 489 Y N -1.536 118.737 120.300 -0.046 0.000 2.719 489 Y HA 0.626 5.176 4.550 -0.000 0.000 0.335 489 Y C 0.901 176.781 175.900 -0.035 0.000 1.198 489 Y CA -1.293 56.779 58.100 -0.047 0.000 1.274 489 Y CB -0.156 38.274 38.460 -0.051 0.000 1.500 489 Y HN 0.508 nan 8.280 nan 0.000 0.616 490 A N 0.864 123.764 122.820 0.134 0.000 2.435 490 A HA -0.181 4.139 4.320 -0.000 0.000 0.686 490 A C -0.059 177.525 177.584 -0.001 0.000 0.139 490 A CA -0.084 51.980 52.037 0.044 0.000 0.032 490 A CB -1.901 17.128 19.000 0.049 0.000 3.974 490 A HN 1.150 nan 8.150 nan 0.000 0.548 491 N N 0.620 119.306 118.700 -0.023 0.000 2.239 491 N HA 0.303 5.043 4.740 -0.000 0.000 0.225 491 N C 0.542 176.030 175.510 -0.037 0.000 1.283 491 N CA 0.570 53.598 53.050 -0.036 0.000 0.868 491 N CB -0.043 38.419 38.487 -0.042 0.000 1.098 491 N HN 1.443 nan 8.380 nan 0.000 0.436 492 T N -2.001 112.526 114.554 -0.045 0.000 4.099 492 T HA 0.258 4.608 4.350 -0.000 0.000 0.223 492 T C 0.353 175.025 174.700 -0.047 0.000 0.968 492 T CA -0.395 61.678 62.100 -0.045 0.000 0.966 492 T CB -1.030 67.807 68.868 -0.051 0.000 1.328 492 T HN 0.481 nan 8.240 nan 0.000 0.783 493 L N 1.640 122.845 121.223 -0.031 0.000 3.255 493 L HA 0.530 4.870 4.340 -0.000 0.000 0.293 493 L C -0.425 176.462 176.870 0.028 0.000 1.302 493 L CA -0.174 54.660 54.840 -0.008 0.000 0.977 493 L CB 0.177 42.234 42.059 -0.003 0.000 1.390 493 L HN 0.411 nan 8.230 nan 0.000 0.588 494 L N 0.000 121.233 121.223 0.017 0.000 2.949 494 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 494 L CA 0.000 54.865 54.840 0.041 0.000 0.813 494 L CB 0.000 42.082 42.059 0.038 0.000 0.961 494 L HN 0.000 nan 8.230 nan 0.000 0.502