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 2e3z_1_B DATA FIRST_RESID 4 DATA SEQUENCE AKLPKSFVWG YATAAYQIEG SPDKDGREPS IWDTFCKAPG KIADGSSGDV DATA SEQUENCE ATDSYNRWRE DVQLLKSYGV KAYRFSLSWS RIIPKGGRSD PVNGAGIKHY DATA SEQUENCE RTLIEELVKE GITPFVTLYH WDLPQALDDR YGGWLNKEEA IQDFTNYAKL DATA SEQUENCE CFESFGDLVQ NWITFNEPWV ISVMGYGNGI FAPGHVSNTE PWIVSHHIIL DATA SEQUENCE AHAHAVKLYR DEFKEKQGGQ IGITLDSHWL IPYDDTDASK EATLRAMEFK DATA SEQUENCE LGRFANPIYK GEYPPRIKKI LGDRLPEFTP EEIELVKGSS DFFGLNTYTT DATA SEQUENCE HLVQDGGSDE LAGFVKTGHT RADGTQLGTQ SDMGWLQTYG PGFRWLLNYL DATA SEQUENCE WKAYDKPVYV TENGFPVKGE NDLPVEQAVD DTDRQAYYRD YTEALLQAVT DATA SEQUENCE EDGADVRGYF GWSLLDNFEW AEGYKVRFGV THVDYETQKR TPKKSAEFLS DATA SEQUENCE RWFKEHIEE 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.527 177.584 -0.095 0.000 1.274 4 A CA 0.000 51.992 52.037 -0.076 0.000 0.836 4 A CB 0.000 18.962 19.000 -0.064 0.000 0.831 5 K N -0.086 120.246 120.400 -0.113 0.000 2.350 5 K HA 0.775 5.094 4.320 -0.001 0.000 0.241 5 K C -0.525 175.988 176.600 -0.147 0.000 0.994 5 K CA -0.848 55.348 56.287 -0.152 0.000 0.839 5 K CB 1.978 34.373 32.500 -0.174 0.000 1.244 5 K HN 0.303 nan 8.250 nan 0.000 0.443 6 L N 2.385 123.489 121.223 -0.197 0.000 2.452 6 L HA 0.231 4.570 4.340 -0.001 0.000 0.267 6 L C -2.118 174.708 176.870 -0.073 0.000 1.188 6 L CA -1.915 52.802 54.840 -0.206 0.000 0.821 6 L CB 0.125 41.902 42.059 -0.469 0.000 1.102 6 L HN 0.278 nan 8.230 nan 0.000 0.470 7 P HA -0.056 nan 4.420 nan 0.000 0.267 7 P C 0.127 177.489 177.300 0.103 0.000 1.201 7 P CA 0.008 63.141 63.100 0.056 0.000 0.775 7 P CB 0.512 32.261 31.700 0.082 0.000 0.854 8 K N 1.795 122.238 120.400 0.072 0.000 2.209 8 K HA -0.144 4.175 4.320 -0.001 0.000 0.204 8 K C 1.578 178.251 176.600 0.122 0.000 1.048 8 K CA 1.861 58.198 56.287 0.083 0.000 0.940 8 K CB -0.271 32.259 32.500 0.051 0.000 0.729 8 K HN 0.514 nan 8.250 nan 0.000 0.451 9 S N -0.178 115.594 115.700 0.121 0.000 2.515 9 S HA -0.070 4.399 4.470 -0.001 0.000 0.231 9 S C 0.605 175.288 174.600 0.139 0.000 0.987 9 S CA -0.361 57.908 58.200 0.115 0.000 0.936 9 S CB -0.494 62.760 63.200 0.090 0.000 0.766 9 S HN 0.273 nan 8.310 nan 0.000 0.528 10 F N 3.804 123.779 119.950 0.041 0.000 2.608 10 F HA 0.338 4.865 4.527 -0.001 0.000 0.380 10 F C 0.198 176.029 175.800 0.051 0.000 1.083 10 F CA -0.384 57.639 58.000 0.037 0.000 1.266 10 F CB 0.776 39.811 39.000 0.058 0.000 1.076 10 F HN 0.128 nan 8.300 nan 0.000 0.574 11 V N 5.947 125.619 119.914 -0.403 0.000 2.581 11 V HA 0.622 4.741 4.120 -0.001 0.000 0.303 11 V C -1.015 174.797 176.094 -0.471 0.000 1.041 11 V CA -0.776 61.363 62.300 -0.268 0.000 0.907 11 V CB 1.538 33.233 31.823 -0.213 0.000 0.994 11 V HN 0.925 nan 8.190 nan 0.000 0.442 12 W N 2.969 123.912 121.300 -0.596 0.000 3.031 12 W HA 0.936 5.595 4.660 -0.001 0.000 0.337 12 W C -0.353 175.707 176.519 -0.766 0.000 1.187 12 W CA -0.455 56.361 57.345 -0.881 0.000 1.166 12 W CB 1.270 29.921 29.460 -1.348 0.000 1.437 12 W HN 1.194 nan 8.180 nan 0.000 0.551 13 G N 0.965 109.145 108.800 -1.035 0.000 2.435 13 G HA2 0.442 4.402 3.960 -0.001 0.000 0.228 13 G HA3 0.442 4.402 3.960 -0.001 0.000 0.228 13 G C -2.680 171.848 174.900 -0.621 0.000 1.198 13 G CA -0.803 43.694 45.100 -1.006 0.000 0.948 13 G HN 0.544 nan 8.290 nan 0.000 0.487 14 Y N -0.181 120.264 120.300 0.242 0.000 2.605 14 Y HA 0.806 5.355 4.550 -0.001 0.000 0.343 14 Y C 0.487 176.678 175.900 0.485 0.000 1.036 14 Y CA -0.192 58.132 58.100 0.373 0.000 1.065 14 Y CB 2.394 41.024 38.460 0.282 0.000 1.288 14 Y HN 0.911 nan 8.280 nan 0.000 0.481 15 A N 0.663 123.808 122.820 0.542 0.000 2.413 15 A HA 0.906 5.226 4.320 -0.001 0.000 0.307 15 A C -0.607 177.110 177.584 0.222 0.000 1.087 15 A CA -0.316 51.934 52.037 0.355 0.000 0.750 15 A CB 1.304 20.555 19.000 0.419 0.000 1.296 15 A HN 0.784 nan 8.150 nan 0.000 0.423 16 T N -2.044 112.615 114.554 0.175 0.000 2.787 16 T HA 0.861 5.211 4.350 -0.001 0.000 0.297 16 T C -0.543 174.234 174.700 0.128 0.000 1.221 16 T CA -0.152 61.960 62.100 0.019 0.000 1.006 16 T CB 1.537 70.457 68.868 0.086 0.000 1.328 16 T HN 2.131 nan 8.240 nan 0.000 0.509 17 A N -0.052 122.765 122.820 -0.005 0.000 2.414 17 A HA 0.887 5.206 4.320 -0.001 0.000 0.306 17 A C 1.249 178.797 177.584 -0.060 0.000 1.054 17 A CA -0.391 51.502 52.037 -0.241 0.000 0.724 17 A CB 1.149 19.671 19.000 -0.796 0.000 1.267 17 A HN 1.575 nan 8.150 nan 0.000 0.418 18 A N 1.081 123.935 122.820 0.056 0.000 1.873 18 A HA -0.185 4.134 4.320 -0.001 0.000 0.218 18 A C 1.830 179.481 177.584 0.113 0.000 1.193 18 A CA 2.386 54.526 52.037 0.172 0.000 0.629 18 A CB -1.077 18.093 19.000 0.283 0.000 0.826 18 A HN 1.351 nan 8.150 nan 0.000 0.447 19 Y N 0.610 120.908 120.300 -0.005 0.000 2.352 19 Y HA -0.153 4.397 4.550 -0.000 0.000 0.292 19 Y C 2.465 178.222 175.900 -0.238 0.000 1.136 19 Y CA 1.947 60.001 58.100 -0.077 0.000 1.227 19 Y CB -0.223 38.237 38.460 -0.000 0.000 0.991 19 Y HN 0.482 nan 8.280 nan 0.000 0.545 20 Q N -0.561 119.039 119.800 -0.333 0.000 2.311 20 Q HA -0.026 4.314 4.340 -0.001 0.000 0.203 20 Q C 1.833 177.710 176.000 -0.205 0.000 0.954 20 Q CA 1.650 57.224 55.803 -0.383 0.000 0.885 20 Q CB 0.122 28.601 28.738 -0.431 0.000 0.963 20 Q HN 0.758 nan 8.270 nan 0.000 0.471 21 I N -4.597 115.892 120.570 -0.134 0.000 4.433 21 I HA 0.153 4.323 4.170 -0.001 0.000 0.322 21 I C 1.499 177.610 176.117 -0.010 0.000 1.284 21 I CA -0.047 61.228 61.300 -0.041 0.000 1.269 21 I CB 0.153 38.156 38.000 0.005 0.000 1.219 21 I HN -0.128 nan 8.210 nan 0.000 0.436 22 E N 2.555 122.754 120.200 -0.002 0.000 2.051 22 E HA 0.102 4.451 4.350 -0.001 0.000 0.192 22 E C 1.520 178.128 176.600 0.013 0.000 0.991 22 E CA 1.211 57.651 56.400 0.067 0.000 0.799 22 E CB -0.301 29.480 29.700 0.134 0.000 0.748 22 E HN 0.672 nan 8.360 nan 0.000 0.449 23 G N 0.506 109.238 108.800 -0.114 0.000 2.562 23 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.250 23 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.250 23 G C 0.140 174.971 174.900 -0.115 0.000 1.269 23 G CA -0.082 44.945 45.100 -0.122 0.000 0.919 23 G HN 0.291 nan 8.290 nan 0.000 0.574 24 S N 0.714 116.352 115.700 -0.104 0.000 3.477 24 S HA -0.166 4.303 4.470 -0.001 0.000 0.371 24 S C -0.288 174.177 174.600 -0.225 0.000 0.965 24 S CA 1.465 59.562 58.200 -0.173 0.000 1.239 24 S CB -0.650 62.392 63.200 -0.264 0.000 0.918 24 S HN 0.963 nan 8.310 nan 0.000 0.498 25 P HA -0.109 nan 4.420 nan 0.000 0.219 25 P C 0.466 177.727 177.300 -0.066 0.000 1.146 25 P CA 1.903 64.969 63.100 -0.057 0.000 0.808 25 P CB -0.118 31.588 31.700 0.011 0.000 0.779 26 D N -2.458 117.891 120.400 -0.085 0.000 2.599 26 D HA 0.125 4.764 4.640 -0.001 0.000 0.249 26 D C 0.380 176.624 176.300 -0.094 0.000 1.313 26 D CA -0.507 53.452 54.000 -0.069 0.000 0.815 26 D CB -0.211 40.568 40.800 -0.036 0.000 1.077 26 D HN 0.051 nan 8.370 nan 0.000 0.492 27 K N 0.864 121.163 120.400 -0.167 0.000 2.118 27 K HA 0.170 4.489 4.320 -0.001 0.000 0.264 27 K C -0.318 176.175 176.600 -0.178 0.000 1.000 27 K CA -0.367 55.821 56.287 -0.164 0.000 0.929 27 K CB 0.470 32.848 32.500 -0.204 0.000 1.021 27 K HN -0.183 nan 8.250 nan 0.000 0.463 28 D N 2.357 122.717 120.400 -0.066 0.000 2.686 28 D HA -0.198 4.442 4.640 -0.001 0.000 0.235 28 D C 0.622 176.915 176.300 -0.012 0.000 1.160 28 D CA 1.675 55.669 54.000 -0.010 0.000 0.645 28 D CB -1.360 39.474 40.800 0.057 0.000 1.039 28 D HN 0.996 nan 8.370 nan 0.000 0.423 29 G N -0.158 108.633 108.800 -0.015 0.000 2.179 29 G HA2 -0.411 3.549 3.960 -0.001 0.000 0.260 29 G HA3 -0.411 3.549 3.960 -0.001 0.000 0.260 29 G C 0.444 175.345 174.900 0.001 0.000 0.977 29 G CA 0.509 45.612 45.100 0.005 0.000 0.641 29 G HN 0.676 nan 8.290 nan 0.000 0.533 30 R N 1.156 121.635 120.500 -0.036 0.000 2.537 30 R HA 0.459 4.799 4.340 -0.001 0.000 0.280 30 R C 0.125 176.420 176.300 -0.008 0.000 1.058 30 R CA 0.267 56.356 56.100 -0.017 0.000 1.057 30 R CB 0.269 30.528 30.300 -0.069 0.000 0.973 30 R HN 0.499 nan 8.270 nan 0.000 0.438 31 E N 3.914 124.119 120.200 0.009 0.000 2.264 31 E HA 0.356 4.706 4.350 -0.001 0.000 0.260 31 E C -2.425 174.178 176.600 0.004 0.000 0.961 31 E CA -2.393 54.005 56.400 -0.002 0.000 0.834 31 E CB 1.672 31.365 29.700 -0.012 0.000 1.230 31 E HN 0.496 nan 8.360 nan 0.000 0.412 32 P HA -0.072 nan 4.420 nan 0.000 0.265 32 P C -0.828 176.464 177.300 -0.013 0.000 1.187 32 P CA 0.234 63.338 63.100 0.006 0.000 0.766 32 P CB 0.585 32.282 31.700 -0.004 0.000 0.820 33 S N 1.977 117.684 115.700 0.012 0.000 2.718 33 S HA 0.369 4.838 4.470 -0.001 0.000 0.300 33 S C 1.375 175.962 174.600 -0.023 0.000 1.117 33 S CA -0.746 57.454 58.200 0.000 0.000 1.002 33 S CB 0.483 63.724 63.200 0.068 0.000 1.092 33 S HN 0.470 nan 8.310 nan 0.000 0.542 34 I N -2.749 117.796 120.570 -0.041 0.000 2.567 34 I HA 0.030 4.199 4.170 -0.001 0.000 0.257 34 I C 1.603 177.620 176.117 -0.167 0.000 1.184 34 I CA 0.926 62.155 61.300 -0.119 0.000 1.451 34 I CB -0.397 37.492 38.000 -0.184 0.000 1.089 34 I HN 0.633 nan 8.210 nan 0.000 0.441 35 W N 2.218 123.426 121.300 -0.154 0.000 2.476 35 W HA -0.036 4.624 4.660 -0.000 0.000 0.281 35 W C 1.939 178.348 176.519 -0.183 0.000 1.230 35 W CA 1.237 58.458 57.345 -0.207 0.000 1.287 35 W CB -0.158 28.994 29.460 -0.514 0.000 1.108 35 W HN 0.176 nan 8.180 nan 0.000 0.567 36 D N -1.093 119.309 120.400 0.002 0.000 2.117 36 D HA -0.170 4.469 4.640 -0.001 0.000 0.198 36 D C 2.095 178.460 176.300 0.109 0.000 0.982 36 D CA 2.080 56.152 54.000 0.120 0.000 0.828 36 D CB -0.506 40.361 40.800 0.112 0.000 0.967 36 D HN -0.051 nan 8.370 nan 0.000 0.464 37 T N 0.061 114.650 114.554 0.059 0.000 2.708 37 T HA -0.150 4.199 4.350 -0.001 0.000 0.266 37 T C 1.602 176.349 174.700 0.078 0.000 1.037 37 T CA 0.587 62.713 62.100 0.044 0.000 1.146 37 T CB -0.472 68.400 68.868 0.005 0.000 0.865 37 T HN 0.085 nan 8.240 nan 0.000 0.435 38 F N 1.555 121.432 119.950 -0.121 0.000 2.126 38 F HA -0.146 4.380 4.527 -0.001 0.000 0.299 38 F C 2.275 178.077 175.800 0.003 0.000 1.096 38 F CA 0.397 58.304 58.000 -0.156 0.000 1.255 38 F CB -0.628 38.097 39.000 -0.457 0.000 0.997 38 F HN 0.166 nan 8.300 nan 0.000 0.479 39 C N 0.262 119.685 119.300 0.205 0.000 2.491 39 C HA -0.056 4.403 4.460 -0.001 0.000 0.277 39 C C 2.210 177.240 174.990 0.067 0.000 1.455 39 C CA 0.545 59.676 59.018 0.187 0.000 1.758 39 C CB -1.572 26.359 27.740 0.318 0.000 1.745 39 C HN 0.347 nan 8.230 nan 0.000 0.558 40 K N 0.815 121.231 120.400 0.026 0.000 2.374 40 K HA 0.234 4.554 4.320 -0.001 0.000 0.196 40 K C 0.603 177.179 176.600 -0.040 0.000 1.023 40 K CA -0.052 56.238 56.287 0.005 0.000 1.103 40 K CB 0.302 32.811 32.500 0.015 0.000 0.848 40 K HN 0.344 nan 8.250 nan 0.000 0.528 41 A N 3.669 126.425 122.820 -0.107 0.000 2.276 41 A HA 0.289 4.608 4.320 -0.001 0.000 0.300 41 A C -2.314 175.184 177.584 -0.144 0.000 1.235 41 A CA -1.610 50.340 52.037 -0.146 0.000 0.867 41 A CB -0.053 18.802 19.000 -0.242 0.000 1.137 41 A HN -0.024 nan 8.150 nan 0.000 0.527 42 P HA 0.154 nan 4.420 nan 0.000 0.265 42 P C 0.946 178.202 177.300 -0.073 0.000 1.193 42 P CA 1.487 64.552 63.100 -0.059 0.000 0.765 42 P CB 0.887 32.566 31.700 -0.035 0.000 0.823 43 G N 2.965 111.738 108.800 -0.046 0.000 2.205 43 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.261 43 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.261 43 G C 1.169 176.039 174.900 -0.050 0.000 0.980 43 G CA 0.198 45.279 45.100 -0.032 0.000 0.632 43 G HN 0.497 nan 8.290 nan 0.000 0.533 44 K N -0.235 120.075 120.400 -0.149 0.000 2.167 44 K HA 0.218 4.537 4.320 -0.001 0.000 0.203 44 K C 1.181 177.782 176.600 0.001 0.000 1.052 44 K CA 0.728 56.868 56.287 -0.245 0.000 0.956 44 K CB 0.141 32.095 32.500 -0.910 0.000 0.735 44 K HN 0.467 nan 8.250 nan 0.000 0.451 45 I N 0.777 121.384 120.570 0.063 0.000 2.339 45 I HA 0.171 4.340 4.170 -0.001 0.000 0.290 45 I C 1.401 177.607 176.117 0.149 0.000 0.994 45 I CA -0.687 60.733 61.300 0.200 0.000 1.191 45 I CB 0.877 39.051 38.000 0.291 0.000 1.343 45 I HN -0.094 nan 8.210 nan 0.000 0.458 46 A N 5.677 128.590 122.820 0.155 0.000 1.940 46 A HA -0.225 4.094 4.320 -0.001 0.000 0.221 46 A C 1.294 178.942 177.584 0.106 0.000 1.190 46 A CA 2.406 54.516 52.037 0.121 0.000 0.647 46 A CB -0.533 18.540 19.000 0.122 0.000 0.821 46 A HN 0.815 nan 8.150 nan 0.000 0.457 47 D N -2.728 117.746 120.400 0.123 0.000 2.424 47 D HA 0.338 4.977 4.640 -0.001 0.000 0.220 47 D C 0.977 177.353 176.300 0.126 0.000 1.150 47 D CA 0.523 54.594 54.000 0.120 0.000 0.831 47 D CB -0.824 40.057 40.800 0.136 0.000 0.981 47 D HN 0.865 nan 8.370 nan 0.000 0.500 48 G N 0.582 109.458 108.800 0.127 0.000 2.225 48 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.267 48 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.267 48 G C 0.451 175.438 174.900 0.144 0.000 1.024 48 G CA 0.809 45.976 45.100 0.113 0.000 0.784 48 G HN 0.786 nan 8.290 nan 0.000 0.507 49 S N -1.218 114.617 115.700 0.224 0.000 2.690 49 S HA 0.919 5.388 4.470 -0.001 0.000 0.285 49 S C 0.290 175.051 174.600 0.268 0.000 1.135 49 S CA 0.626 58.990 58.200 0.273 0.000 1.020 49 S CB 2.354 65.829 63.200 0.458 0.000 1.159 49 S HN 2.039 nan 8.310 nan 0.000 0.534 50 S N -1.935 113.844 115.700 0.131 0.000 2.672 50 S HA 0.636 5.106 4.470 -0.001 0.000 0.271 50 S C 0.257 174.454 174.600 -0.672 0.000 1.171 50 S CA -0.454 57.630 58.200 -0.195 0.000 0.817 50 S CB 0.658 63.855 63.200 -0.005 0.000 1.150 50 S HN 1.384 nan 8.310 nan 0.000 0.478 51 G N -0.075 108.185 108.800 -0.900 0.000 3.383 51 G HA2 0.203 4.162 3.960 -0.001 0.000 0.251 51 G HA3 0.203 4.162 3.960 -0.001 0.000 0.251 51 G C 0.200 174.761 174.900 -0.566 0.000 1.203 51 G CA -0.098 44.308 45.100 -1.157 0.000 0.852 51 G HN 0.650 nan 8.290 nan 0.000 0.531 52 D N 0.189 120.428 120.400 -0.269 0.000 2.182 52 D HA -0.103 4.537 4.640 -0.001 0.000 0.201 52 D C 2.284 178.499 176.300 -0.143 0.000 0.986 52 D CA 0.996 54.910 54.000 -0.143 0.000 0.847 52 D CB 0.456 41.212 40.800 -0.073 0.000 0.942 52 D HN 0.311 nan 8.370 nan 0.000 0.467 53 V N -0.677 119.144 119.914 -0.156 0.000 3.058 53 V HA 0.354 4.474 4.120 -0.001 0.000 0.233 53 V C 1.237 177.267 176.094 -0.107 0.000 1.255 53 V CA 0.578 62.807 62.300 -0.118 0.000 1.267 53 V CB -0.042 31.713 31.823 -0.114 0.000 1.049 53 V HN 0.284 nan 8.190 nan 0.000 0.486 54 A N 1.540 124.295 122.820 -0.108 0.000 5.483 54 A HA -0.395 3.924 4.320 -0.001 0.000 0.309 54 A C 1.499 179.126 177.584 0.072 0.000 1.898 54 A CA 2.570 54.620 52.037 0.021 0.000 0.716 54 A CB -2.138 16.823 19.000 -0.066 0.000 1.309 54 A HN 1.232 nan 8.150 nan 0.000 0.380 55 T N -2.455 112.162 114.554 0.106 0.000 3.163 55 T HA 0.423 4.773 4.350 -0.001 0.000 0.252 55 T C 0.367 175.094 174.700 0.045 0.000 1.056 55 T CA 1.457 63.621 62.100 0.107 0.000 0.947 55 T CB 0.041 68.959 68.868 0.084 0.000 1.016 55 T HN 1.837 nan 8.240 nan 0.000 0.554 56 D N 0.641 121.059 120.400 0.031 0.000 2.751 56 D HA -0.186 4.454 4.640 -0.001 0.000 0.233 56 D C 0.907 177.248 176.300 0.068 0.000 1.149 56 D CA 0.818 54.841 54.000 0.038 0.000 0.682 56 D CB -1.585 39.227 40.800 0.021 0.000 1.068 56 D HN 0.445 nan 8.370 nan 0.000 0.429 57 S N -1.345 114.404 115.700 0.082 0.000 2.515 57 S HA -0.098 4.372 4.470 -0.001 0.000 0.231 57 S C 1.311 176.030 174.600 0.199 0.000 0.987 57 S CA 0.610 58.875 58.200 0.109 0.000 0.936 57 S CB -0.183 63.076 63.200 0.098 0.000 0.766 57 S HN 0.621 nan 8.310 nan 0.000 0.528 58 Y N 3.005 123.353 120.300 0.081 0.000 2.163 58 Y HA -0.097 4.453 4.550 -0.001 0.000 0.288 58 Y C 2.039 178.067 175.900 0.214 0.000 1.136 58 Y CA 1.479 59.620 58.100 0.069 0.000 1.147 58 Y CB -0.230 38.160 38.460 -0.116 0.000 0.987 58 Y HN 0.187 nan 8.280 nan 0.000 0.509 59 N N 0.429 119.274 118.700 0.240 0.000 2.216 59 N HA -0.078 4.661 4.740 -0.001 0.000 0.183 59 N C 0.970 176.524 175.510 0.073 0.000 1.017 59 N CA 1.247 54.397 53.050 0.167 0.000 0.861 59 N CB -0.261 38.304 38.487 0.129 0.000 0.986 59 N HN 0.391 nan 8.380 nan 0.000 0.428 60 R N 1.284 121.803 120.500 0.032 0.000 2.555 60 R HA 0.085 4.424 4.340 -0.001 0.000 0.272 60 R C 1.478 177.694 176.300 -0.140 0.000 1.089 60 R CA -0.317 55.724 56.100 -0.098 0.000 1.126 60 R CB -0.321 29.934 30.300 -0.073 0.000 1.250 60 R HN 0.452 nan 8.270 nan 0.000 0.551 61 W N 0.788 122.027 121.300 -0.102 0.000 2.342 61 W HA -0.201 4.459 4.660 -0.001 0.000 0.297 61 W C 1.184 177.600 176.519 -0.171 0.000 1.213 61 W CA 0.721 57.981 57.345 -0.141 0.000 1.251 61 W CB -0.601 28.746 29.460 -0.189 0.000 1.136 61 W HN 0.113 nan 8.180 nan 0.000 0.526 62 R N 1.210 120.940 120.500 -1.284 0.000 2.092 62 R HA -0.142 4.197 4.340 -0.001 0.000 0.231 62 R C 2.345 178.317 176.300 -0.547 0.000 1.119 62 R CA 2.116 57.507 56.100 -1.182 0.000 0.970 62 R CB -0.280 29.229 30.300 -1.318 0.000 0.864 62 R HN 0.246 nan 8.270 nan 0.000 0.440 63 E N 0.156 120.101 120.200 -0.425 0.000 2.077 63 E HA -0.191 4.159 4.350 -0.001 0.000 0.193 63 E C 1.548 177.993 176.600 -0.258 0.000 0.989 63 E CA 1.373 57.601 56.400 -0.287 0.000 0.800 63 E CB -0.067 29.499 29.700 -0.223 0.000 0.746 63 E HN 0.372 nan 8.360 nan 0.000 0.452 64 D N 0.436 120.696 120.400 -0.232 0.000 2.117 64 D HA -0.126 4.513 4.640 -0.001 0.000 0.197 64 D C 2.078 178.199 176.300 -0.297 0.000 0.987 64 D CA 0.745 54.604 54.000 -0.235 0.000 0.829 64 D CB -0.248 40.449 40.800 -0.172 0.000 0.961 64 D HN 0.012 nan 8.370 nan 0.000 0.460 65 V N 0.866 120.624 119.914 -0.259 0.000 2.343 65 V HA -0.246 3.873 4.120 -0.001 0.000 0.247 65 V C 2.406 178.364 176.094 -0.227 0.000 1.051 65 V CA 1.576 63.734 62.300 -0.237 0.000 1.036 65 V CB -0.511 31.240 31.823 -0.121 0.000 0.654 65 V HN 0.223 nan 8.190 nan 0.000 0.451 66 Q N -0.733 118.926 119.800 -0.234 0.000 2.124 66 Q HA -0.202 4.137 4.340 -0.001 0.000 0.202 66 Q C 2.245 178.095 176.000 -0.250 0.000 0.977 66 Q CA 1.514 57.190 55.803 -0.211 0.000 0.850 66 Q CB -0.279 28.335 28.738 -0.208 0.000 0.901 66 Q HN 0.524 nan 8.270 nan 0.000 0.429 67 L N 0.584 121.617 121.223 -0.317 0.000 2.027 67 L HA -0.146 4.193 4.340 -0.001 0.000 0.206 67 L C 1.933 178.472 176.870 -0.551 0.000 1.074 67 L CA 1.532 56.084 54.840 -0.479 0.000 0.745 67 L CB -0.385 41.395 42.059 -0.466 0.000 0.898 67 L HN 0.175 nan 8.230 nan 0.000 0.433 68 L N -0.476 120.535 121.223 -0.354 0.000 2.042 68 L HA -0.245 4.094 4.340 -0.001 0.000 0.210 68 L C 2.616 179.421 176.870 -0.108 0.000 1.076 68 L CA 1.640 56.365 54.840 -0.192 0.000 0.749 68 L CB -0.612 41.292 42.059 -0.258 0.000 0.893 68 L HN 0.257 nan 8.230 nan 0.000 0.432 69 K N 0.429 120.749 120.400 -0.134 0.000 2.057 69 K HA -0.158 4.161 4.320 -0.001 0.000 0.207 69 K C 2.282 178.867 176.600 -0.026 0.000 1.049 69 K CA 1.785 58.031 56.287 -0.068 0.000 0.931 69 K CB -0.374 32.080 32.500 -0.076 0.000 0.714 69 K HN 0.348 nan 8.250 nan 0.000 0.440 70 S N -0.796 114.849 115.700 -0.092 0.000 2.419 70 S HA -0.147 4.322 4.470 -0.001 0.000 0.233 70 S C 1.687 176.376 174.600 0.148 0.000 1.016 70 S CA 0.792 58.971 58.200 -0.036 0.000 0.974 70 S CB -0.599 62.515 63.200 -0.144 0.000 0.786 70 S HN 0.297 nan 8.310 nan 0.000 0.492 71 Y N 2.075 122.431 120.300 0.093 0.000 2.544 71 Y HA 0.343 4.893 4.550 -0.001 0.000 0.286 71 Y C 2.114 178.184 175.900 0.284 0.000 1.141 71 Y CA -0.767 57.460 58.100 0.212 0.000 1.299 71 Y CB -0.965 37.669 38.460 0.289 0.000 1.030 71 Y HN 0.457 nan 8.280 nan 0.000 0.543 72 G N 0.541 109.523 108.800 0.303 0.000 2.160 72 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.251 72 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.251 72 G C 0.311 175.311 174.900 0.167 0.000 1.008 72 G CA 0.197 45.454 45.100 0.262 0.000 0.724 72 G HN 0.422 nan 8.290 nan 0.000 0.514 73 V N -2.791 117.015 119.914 -0.180 0.000 3.096 73 V HA 0.541 4.660 4.120 -0.001 0.000 0.306 73 V C 1.325 177.116 176.094 -0.505 0.000 1.088 73 V CA 0.877 62.654 62.300 -0.872 0.000 1.129 73 V CB 1.110 32.488 31.823 -0.741 0.000 1.014 73 V HN 0.259 nan 8.190 nan 0.000 0.486 74 K N 2.173 122.170 120.400 -0.673 0.000 2.354 74 K HA 0.592 4.911 4.320 -0.001 0.000 0.194 74 K C 0.426 176.925 176.600 -0.169 0.000 1.045 74 K CA 0.812 56.940 56.287 -0.265 0.000 1.026 74 K CB 0.949 33.359 32.500 -0.149 0.000 0.866 74 K HN 0.975 nan 8.250 nan 0.000 0.530 75 A N 0.490 123.157 122.820 -0.254 0.000 2.609 75 A HA 0.576 4.896 4.320 -0.001 0.000 0.291 75 A C -2.173 175.546 177.584 0.225 0.000 1.096 75 A CA -0.589 51.475 52.037 0.045 0.000 0.684 75 A CB 1.176 20.213 19.000 0.063 0.000 1.282 75 A HN 0.120 nan 8.150 nan 0.000 0.412 76 Y N 0.734 121.200 120.300 0.276 0.000 2.361 76 Y HA 0.621 5.170 4.550 -0.001 0.000 0.328 76 Y C -0.436 175.649 175.900 0.309 0.000 1.044 76 Y CA -0.733 57.544 58.100 0.294 0.000 1.085 76 Y CB 1.421 40.006 38.460 0.208 0.000 1.194 76 Y HN 0.825 nan 8.280 nan 0.000 0.438 77 R N 7.254 127.627 120.500 -0.211 0.000 2.294 77 R HA 0.633 4.973 4.340 -0.001 0.000 0.319 77 R C -1.697 174.299 176.300 -0.506 0.000 0.984 77 R CA -0.340 55.476 56.100 -0.473 0.000 0.861 77 R CB 0.527 30.368 30.300 -0.765 0.000 1.104 77 R HN 0.626 nan 8.270 nan 0.000 0.451 78 F N 0.539 120.150 119.950 -0.566 0.000 2.685 78 F HA 0.615 5.141 4.527 -0.001 0.000 0.315 78 F C -1.145 174.541 175.800 -0.190 0.000 1.126 78 F CA -1.094 56.659 58.000 -0.413 0.000 0.950 78 F CB 1.377 40.068 39.000 -0.515 0.000 1.360 78 F HN 0.435 nan 8.300 nan 0.000 0.469 79 S N 1.249 116.958 115.700 0.014 0.000 2.607 79 S HA 0.808 5.277 4.470 -0.001 0.000 0.303 79 S C -1.228 173.390 174.600 0.029 0.000 1.086 79 S CA -0.841 57.331 58.200 -0.047 0.000 0.995 79 S CB 1.625 64.876 63.200 0.086 0.000 1.084 79 S HN 0.820 nan 8.310 nan 0.000 0.507 80 L N 2.232 123.409 121.223 -0.075 0.000 2.295 80 L HA 0.490 4.829 4.340 -0.001 0.000 0.285 80 L C 0.484 177.463 176.870 0.182 0.000 1.035 80 L CA -0.675 54.046 54.840 -0.199 0.000 0.806 80 L CB 1.774 43.669 42.059 -0.274 0.000 1.214 80 L HN 0.827 nan 8.230 nan 0.000 0.426 81 S N 2.640 118.540 115.700 0.334 0.000 2.414 81 S HA -0.004 4.466 4.470 -0.001 0.000 0.290 81 S C 0.838 175.707 174.600 0.449 0.000 1.160 81 S CA -0.471 57.975 58.200 0.411 0.000 1.069 81 S CB 0.128 63.580 63.200 0.420 0.000 1.012 81 S HN 0.677 nan 8.310 nan 0.000 0.510 82 W N 4.805 126.193 121.300 0.147 0.000 2.304 82 W HA -0.197 4.462 4.660 -0.001 0.000 0.315 82 W C 2.140 178.642 176.519 -0.029 0.000 1.233 82 W CA 2.121 59.378 57.345 -0.147 0.000 1.261 82 W CB -1.241 27.995 29.460 -0.372 0.000 1.150 82 W HN 0.849 nan 8.180 nan 0.000 0.494 83 S N -0.084 115.770 115.700 0.257 0.000 2.603 83 S HA 0.006 4.475 4.470 -0.001 0.000 0.229 83 S C 1.688 176.391 174.600 0.171 0.000 0.972 83 S CA 0.537 58.815 58.200 0.130 0.000 0.935 83 S CB -0.302 62.920 63.200 0.037 0.000 0.769 83 S HN 0.337 nan 8.310 nan 0.000 0.536 84 R N -0.191 120.470 120.500 0.268 0.000 2.237 84 R HA 0.414 4.753 4.340 -0.001 0.000 0.195 84 R C 1.576 178.061 176.300 0.308 0.000 0.956 84 R CA 0.521 56.774 56.100 0.254 0.000 1.029 84 R CB -0.030 30.473 30.300 0.339 0.000 0.972 84 R HN 0.468 nan 8.270 nan 0.000 0.493 85 I N 0.022 120.823 120.570 0.384 0.000 2.810 85 I HA 0.048 4.218 4.170 -0.001 0.000 0.262 85 I C 0.610 176.903 176.117 0.294 0.000 1.131 85 I CA 0.817 62.347 61.300 0.383 0.000 1.453 85 I CB 0.548 38.846 38.000 0.497 0.000 1.161 85 I HN -0.073 nan 8.210 nan 0.000 0.444 86 I N 1.222 121.982 120.570 0.317 0.000 2.623 86 I HA 0.201 4.371 4.170 -0.001 0.000 0.275 86 I C -1.967 174.248 176.117 0.163 0.000 1.108 86 I CA -1.517 59.930 61.300 0.245 0.000 1.120 86 I CB 1.520 39.715 38.000 0.325 0.000 1.249 86 I HN -0.197 nan 8.210 nan 0.000 0.500 87 P HA -0.228 nan 4.420 nan 0.000 0.219 87 P C 1.160 178.441 177.300 -0.032 0.000 1.161 87 P CA 1.784 64.908 63.100 0.041 0.000 0.909 87 P CB 0.201 31.924 31.700 0.038 0.000 0.793 88 K N -2.706 117.673 120.400 -0.035 0.000 2.426 88 K HA 0.180 4.499 4.320 -0.001 0.000 0.193 88 K C 1.495 177.993 176.600 -0.170 0.000 1.028 88 K CA 0.723 56.954 56.287 -0.094 0.000 1.047 88 K CB -0.149 32.318 32.500 -0.055 0.000 0.821 88 K HN 0.196 nan 8.250 nan 0.000 0.513 89 G N 1.064 109.787 108.800 -0.129 0.000 2.320 89 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.242 89 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.242 89 G C 0.495 175.469 174.900 0.123 0.000 1.033 89 G CA 0.035 45.017 45.100 -0.195 0.000 0.620 89 G HN 0.509 nan 8.290 nan 0.000 0.517 90 G N -0.155 108.692 108.800 0.079 0.000 2.572 90 G HA2 0.514 4.473 3.960 -0.001 0.000 0.261 90 G HA3 0.514 4.473 3.960 -0.001 0.000 0.261 90 G C 1.030 176.026 174.900 0.161 0.000 1.197 90 G CA 0.386 45.575 45.100 0.149 0.000 0.870 90 G HN 0.921 nan 8.290 nan 0.000 0.548 91 R N -0.818 119.769 120.500 0.144 0.000 2.241 91 R HA 0.008 4.348 4.340 -0.001 0.000 0.224 91 R C 0.955 177.300 176.300 0.075 0.000 1.101 91 R CA 1.475 57.638 56.100 0.105 0.000 0.995 91 R CB -0.037 30.309 30.300 0.076 0.000 0.870 91 R HN 0.222 nan 8.270 nan 0.000 0.463 92 S N 0.172 115.914 115.700 0.069 0.000 2.663 92 S HA 0.158 4.627 4.470 -0.001 0.000 0.243 92 S C -0.766 173.864 174.600 0.049 0.000 1.009 92 S CA -0.570 57.660 58.200 0.050 0.000 0.988 92 S CB 0.470 63.693 63.200 0.038 0.000 0.896 92 S HN 0.253 nan 8.310 nan 0.000 0.502 93 D N 2.872 123.309 120.400 0.061 0.000 2.294 93 D HA 0.360 4.999 4.640 -0.001 0.000 0.250 93 D C -2.502 173.833 176.300 0.059 0.000 1.058 93 D CA -1.602 52.429 54.000 0.052 0.000 0.950 93 D CB 0.571 41.399 40.800 0.047 0.000 1.158 93 D HN 0.005 nan 8.370 nan 0.000 0.453 94 P HA 0.027 nan 4.420 nan 0.000 0.266 94 P C -0.555 176.789 177.300 0.073 0.000 1.195 94 P CA -0.126 63.005 63.100 0.053 0.000 0.768 94 P CB 0.597 32.322 31.700 0.042 0.000 0.838 95 V N 3.197 123.155 119.914 0.074 0.000 2.481 95 V HA 0.200 4.319 4.120 -0.001 0.000 0.286 95 V C 0.535 176.684 176.094 0.092 0.000 1.042 95 V CA -0.361 61.995 62.300 0.093 0.000 0.928 95 V CB 1.144 33.013 31.823 0.077 0.000 0.986 95 V HN 0.496 nan 8.190 nan 0.000 0.462 96 N N 3.630 122.401 118.700 0.119 0.000 2.558 96 N HA 0.281 5.020 4.740 -0.001 0.000 0.233 96 N C 1.188 176.775 175.510 0.127 0.000 1.038 96 N CA 0.443 53.562 53.050 0.115 0.000 0.934 96 N CB 1.334 39.896 38.487 0.126 0.000 1.175 96 N HN 0.711 nan 8.380 nan 0.000 0.512 97 G N 2.418 111.277 108.800 0.099 0.000 2.442 97 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.219 97 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.219 97 G C 1.334 176.304 174.900 0.116 0.000 1.141 97 G CA 0.933 46.092 45.100 0.098 0.000 0.763 97 G HN 0.644 nan 8.290 nan 0.000 0.554 98 A N 0.747 123.632 122.820 0.108 0.000 1.933 98 A HA 0.162 4.482 4.320 -0.001 0.000 0.218 98 A C 2.679 180.355 177.584 0.153 0.000 1.175 98 A CA 2.065 54.171 52.037 0.114 0.000 0.628 98 A CB -0.915 18.142 19.000 0.096 0.000 0.814 98 A HN 0.521 nan 8.150 nan 0.000 0.444 99 G N -0.033 108.873 108.800 0.176 0.000 2.402 99 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.216 99 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.216 99 G C 1.518 176.622 174.900 0.340 0.000 1.162 99 G CA 1.036 46.275 45.100 0.232 0.000 0.777 99 G HN 0.472 nan 8.290 nan 0.000 0.539 100 I N 0.308 121.088 120.570 0.350 0.000 2.226 100 I HA -0.150 4.019 4.170 -0.001 0.000 0.245 100 I C 2.806 179.153 176.117 0.383 0.000 1.100 100 I CA 1.125 62.699 61.300 0.456 0.000 1.374 100 I CB -0.167 37.980 38.000 0.245 0.000 1.057 100 I HN 0.114 nan 8.210 nan 0.000 0.413 101 K N -0.200 120.327 120.400 0.212 0.000 2.057 101 K HA -0.267 4.052 4.320 -0.001 0.000 0.207 101 K C 2.154 178.763 176.600 0.014 0.000 1.049 101 K CA 1.800 58.158 56.287 0.117 0.000 0.931 101 K CB -0.395 32.151 32.500 0.077 0.000 0.714 101 K HN 0.355 nan 8.250 nan 0.000 0.440 102 H N -0.155 118.845 119.070 -0.117 0.000 2.290 102 H HA -0.187 4.368 4.556 -0.001 0.000 0.298 102 H C 1.699 176.737 175.328 -0.483 0.000 1.087 102 H CA 2.023 57.830 56.048 -0.402 0.000 1.291 102 H CB -0.199 29.278 29.762 -0.476 0.000 1.369 102 H HN 0.179 nan 8.280 nan 0.000 0.492 103 Y N -0.062 120.145 120.300 -0.155 0.000 2.293 103 Y HA -0.081 4.468 4.550 -0.001 0.000 0.291 103 Y C 2.812 178.495 175.900 -0.361 0.000 1.137 103 Y CA 1.306 59.205 58.100 -0.335 0.000 1.202 103 Y CB -0.397 37.883 38.460 -0.300 0.000 0.990 103 Y HN 0.163 nan 8.280 nan 0.000 0.537 104 R N 0.142 120.704 120.500 0.103 0.000 2.073 104 R HA -0.116 4.223 4.340 -0.001 0.000 0.234 104 R C 2.034 178.295 176.300 -0.065 0.000 1.134 104 R CA 2.271 58.477 56.100 0.176 0.000 0.952 104 R CB -0.999 29.472 30.300 0.285 0.000 0.850 104 R HN 0.184 nan 8.270 nan 0.000 0.433 105 T N 1.511 115.926 114.554 -0.232 0.000 2.746 105 T HA -0.126 4.223 4.350 -0.001 0.000 0.267 105 T C 1.571 175.951 174.700 -0.533 0.000 1.039 105 T CA 1.338 63.228 62.100 -0.350 0.000 1.142 105 T CB -0.341 68.249 68.868 -0.463 0.000 0.866 105 T HN 0.202 nan 8.240 nan 0.000 0.444 106 L N 1.166 121.894 121.223 -0.825 0.000 2.017 106 L HA 0.037 4.376 4.340 -0.001 0.000 0.208 106 L C 2.127 178.837 176.870 -0.266 0.000 1.073 106 L CA 1.605 56.008 54.840 -0.727 0.000 0.745 106 L CB -0.680 40.905 42.059 -0.789 0.000 0.894 106 L HN 0.264 nan 8.230 nan 0.000 0.432 107 I N -0.472 119.986 120.570 -0.187 0.000 2.286 107 I HA -0.266 3.904 4.170 -0.001 0.000 0.248 107 I C 2.387 178.503 176.117 -0.002 0.000 1.115 107 I CA 1.393 62.672 61.300 -0.036 0.000 1.392 107 I CB -0.422 37.575 38.000 -0.006 0.000 1.065 107 I HN 0.375 nan 8.210 nan 0.000 0.418 108 E N 0.450 120.641 120.200 -0.015 0.000 2.110 108 E HA -0.279 4.071 4.350 -0.001 0.000 0.193 108 E C 1.993 178.613 176.600 0.033 0.000 0.988 108 E CA 1.210 57.621 56.400 0.019 0.000 0.804 108 E CB -0.042 29.668 29.700 0.017 0.000 0.745 108 E HN 0.347 nan 8.360 nan 0.000 0.458 109 E N 1.010 121.235 120.200 0.042 0.000 2.072 109 E HA -0.117 4.232 4.350 -0.001 0.000 0.191 109 E C 1.930 178.569 176.600 0.065 0.000 0.985 109 E CA 0.724 57.181 56.400 0.096 0.000 0.801 109 E CB -0.101 29.752 29.700 0.255 0.000 0.750 109 E HN 0.176 nan 8.360 nan 0.000 0.452 110 L N -0.562 120.695 121.223 0.055 0.000 2.017 110 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 110 L C 2.391 179.292 176.870 0.053 0.000 1.073 110 L CA 1.034 55.908 54.840 0.058 0.000 0.745 110 L CB -0.488 41.631 42.059 0.100 0.000 0.894 110 L HN 0.095 nan 8.230 nan 0.000 0.432 111 V N 0.008 119.951 119.914 0.050 0.000 2.343 111 V HA -0.314 3.805 4.120 -0.001 0.000 0.247 111 V C 2.540 178.655 176.094 0.035 0.000 1.051 111 V CA 1.880 64.205 62.300 0.042 0.000 1.036 111 V CB -0.586 31.260 31.823 0.039 0.000 0.654 111 V HN 0.456 nan 8.190 nan 0.000 0.451 112 K N -0.056 120.365 120.400 0.035 0.000 2.147 112 K HA -0.189 4.131 4.320 -0.001 0.000 0.205 112 K C 1.844 178.457 176.600 0.022 0.000 1.049 112 K CA 1.370 57.674 56.287 0.029 0.000 0.936 112 K CB -0.024 32.495 32.500 0.031 0.000 0.722 112 K HN 0.424 nan 8.250 nan 0.000 0.446 113 E N -0.526 119.686 120.200 0.020 0.000 2.502 113 E HA -0.002 4.348 4.350 -0.001 0.000 0.194 113 E C 0.711 177.319 176.600 0.013 0.000 1.062 113 E CA 0.714 57.119 56.400 0.008 0.000 0.867 113 E CB 0.520 30.217 29.700 -0.005 0.000 0.888 113 E HN 0.599 nan 8.360 nan 0.000 0.510 114 G N 1.951 110.765 108.800 0.023 0.000 2.147 114 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.244 114 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.244 114 G C 0.220 175.136 174.900 0.028 0.000 1.005 114 G CA 0.126 45.242 45.100 0.026 0.000 0.713 114 G HN 0.255 nan 8.290 nan 0.000 0.515 115 I N 1.743 122.335 120.570 0.036 0.000 2.330 115 I HA 0.247 4.416 4.170 -0.001 0.000 0.289 115 I C 0.554 176.732 176.117 0.102 0.000 1.001 115 I CA -0.641 60.690 61.300 0.051 0.000 1.193 115 I CB 1.521 39.548 38.000 0.045 0.000 1.345 115 I HN -0.004 nan 8.210 nan 0.000 0.461 116 T N 8.494 123.123 114.554 0.125 0.000 2.769 116 T HA 0.149 4.499 4.350 -0.001 0.000 0.293 116 T C -2.259 172.602 174.700 0.268 0.000 0.931 116 T CA -0.781 61.419 62.100 0.167 0.000 1.139 116 T CB 0.061 69.062 68.868 0.222 0.000 0.881 116 T HN 0.379 nan 8.240 nan 0.000 0.532 117 P HA 0.345 nan 4.420 nan 0.000 0.286 117 P C -1.069 176.187 177.300 -0.074 0.000 1.269 117 P CA -0.561 62.630 63.100 0.151 0.000 0.787 117 P CB 0.522 32.288 31.700 0.109 0.000 0.920 118 F N 2.570 122.338 119.950 -0.304 0.000 2.375 118 F HA 0.238 4.764 4.527 -0.001 0.000 0.361 118 F C 0.183 175.579 175.800 -0.674 0.000 1.117 118 F CA -0.759 56.959 58.000 -0.471 0.000 1.037 118 F CB 1.541 40.239 39.000 -0.505 0.000 1.192 118 F HN 0.009 nan 8.300 nan 0.000 0.452 119 V N 3.096 122.604 119.914 -0.676 0.000 2.370 119 V HA 0.362 4.482 4.120 -0.001 0.000 0.283 119 V C 0.056 175.939 176.094 -0.352 0.000 1.023 119 V CA -0.668 61.156 62.300 -0.793 0.000 0.857 119 V CB 1.490 32.736 31.823 -0.961 0.000 0.985 119 V HN 0.676 nan 8.190 nan 0.000 0.443 120 T N 6.484 120.852 114.554 -0.311 0.000 2.743 120 T HA 0.400 4.749 4.350 -0.001 0.000 0.293 120 T C 1.282 175.973 174.700 -0.016 0.000 0.945 120 T CA -0.296 61.760 62.100 -0.073 0.000 1.030 120 T CB 1.109 69.977 68.868 0.000 0.000 0.912 120 T HN 0.422 nan 8.240 nan 0.000 0.483 121 L N 2.045 123.299 121.223 0.051 0.000 2.072 121 L HA 0.091 4.430 4.340 -0.001 0.000 0.205 121 L C 0.431 177.509 176.870 0.346 0.000 1.079 121 L CA 1.104 55.977 54.840 0.055 0.000 0.752 121 L CB -0.054 41.919 42.059 -0.145 0.000 0.906 121 L HN 0.599 nan 8.230 nan 0.000 0.436 122 Y N -0.684 119.703 120.300 0.145 0.000 2.363 122 Y HA 0.287 4.837 4.550 -0.001 0.000 0.325 122 Y C -0.389 175.677 175.900 0.277 0.000 0.984 122 Y CA -0.914 57.352 58.100 0.276 0.000 1.248 122 Y CB 0.656 39.196 38.460 0.133 0.000 1.116 122 Y HN 0.001 nan 8.280 nan 0.000 0.470 123 H N 6.440 125.401 119.070 -0.182 0.000 2.412 123 H HA 0.200 4.756 4.556 -0.001 0.000 0.239 123 H C -0.738 174.340 175.328 -0.415 0.000 1.388 123 H CA -0.185 55.671 56.048 -0.320 0.000 1.148 123 H CB -0.010 29.608 29.762 -0.241 0.000 1.637 123 H HN 0.857 nan 8.280 nan 0.000 0.542 124 W N -0.156 120.762 121.300 -0.636 0.000 1.628 124 W HA -0.246 4.414 4.660 -0.001 0.000 0.245 124 W C -0.182 176.309 176.519 -0.048 0.000 0.995 124 W CA 0.809 57.947 57.345 -0.347 0.000 0.424 124 W CB -2.164 27.197 29.460 -0.164 0.000 2.004 124 W HN 0.582 nan 8.180 nan 0.000 1.271 125 D N 1.204 121.665 120.400 0.102 0.000 2.896 125 D HA 0.387 5.027 4.640 -0.001 0.000 0.240 125 D C 0.359 176.835 176.300 0.294 0.000 1.193 125 D CA -0.327 53.839 54.000 0.277 0.000 0.983 125 D CB -0.565 40.396 40.800 0.267 0.000 1.074 125 D HN 0.108 nan 8.370 nan 0.000 0.496 126 L N 0.841 122.313 121.223 0.414 0.000 2.525 126 L HA 0.214 4.553 4.340 -0.001 0.000 0.278 126 L C -2.372 174.417 176.870 -0.135 0.000 1.218 126 L CA -1.104 53.872 54.840 0.227 0.000 0.878 126 L CB 0.253 42.425 42.059 0.188 0.000 1.127 126 L HN -0.020 nan 8.230 nan 0.000 0.492 127 P HA 0.008 nan 4.420 nan 0.000 0.264 127 P C -0.295 176.815 177.300 -0.316 0.000 1.193 127 P CA 0.037 62.906 63.100 -0.385 0.000 0.763 127 P CB 0.766 32.104 31.700 -0.603 0.000 0.810 128 Q N 5.098 124.780 119.800 -0.197 0.000 2.135 128 Q HA -0.224 4.115 4.340 -0.001 0.000 0.204 128 Q C 1.864 177.737 176.000 -0.212 0.000 0.981 128 Q CA 2.417 58.116 55.803 -0.174 0.000 0.856 128 Q CB -1.094 27.581 28.738 -0.106 0.000 0.902 128 Q HN 0.494 nan 8.270 nan 0.000 0.425 129 A N 0.052 122.742 122.820 -0.217 0.000 1.978 129 A HA -0.135 4.184 4.320 -0.001 0.000 0.220 129 A C 2.028 179.420 177.584 -0.322 0.000 1.170 129 A CA 1.446 53.354 52.037 -0.215 0.000 0.636 129 A CB -0.660 18.239 19.000 -0.169 0.000 0.810 129 A HN 0.478 nan 8.150 nan 0.000 0.448 130 L N -1.010 119.939 121.223 -0.457 0.000 2.156 130 L HA -0.117 4.222 4.340 -0.001 0.000 0.208 130 L C 2.286 178.682 176.870 -0.791 0.000 1.095 130 L CA 1.399 55.792 54.840 -0.746 0.000 0.770 130 L CB -0.492 41.091 42.059 -0.795 0.000 0.914 130 L HN 0.365 nan 8.230 nan 0.000 0.439 131 D N 0.248 120.361 120.400 -0.479 0.000 2.117 131 D HA -0.192 4.447 4.640 -0.001 0.000 0.198 131 D C 1.752 177.911 176.300 -0.236 0.000 0.982 131 D CA 1.189 54.998 54.000 -0.319 0.000 0.828 131 D CB 0.139 40.817 40.800 -0.202 0.000 0.967 131 D HN 0.165 nan 8.370 nan 0.000 0.464 132 D N -0.338 119.934 120.400 -0.213 0.000 2.144 132 D HA -0.116 4.524 4.640 -0.001 0.000 0.200 132 D C 2.071 178.288 176.300 -0.138 0.000 0.978 132 D CA 0.492 54.410 54.000 -0.137 0.000 0.833 132 D CB -0.159 40.574 40.800 -0.111 0.000 0.961 132 D HN 0.251 nan 8.370 nan 0.000 0.470 133 R N 0.004 120.370 120.500 -0.223 0.000 2.066 133 R HA -0.161 4.179 4.340 -0.001 0.000 0.232 133 R C 1.157 177.441 176.300 -0.026 0.000 1.131 133 R CA 1.420 57.435 56.100 -0.141 0.000 0.955 133 R CB 0.081 30.281 30.300 -0.166 0.000 0.851 133 R HN 0.396 nan 8.270 nan 0.000 0.432 134 Y N -4.620 115.646 120.300 -0.056 0.000 2.890 134 Y HA 0.454 5.003 4.550 -0.001 0.000 0.266 134 Y C 0.405 176.290 175.900 -0.025 0.000 1.090 134 Y CA -0.221 57.856 58.100 -0.039 0.000 1.258 134 Y CB 0.475 38.907 38.460 -0.047 0.000 1.346 134 Y HN 0.151 nan 8.280 nan 0.000 0.578 135 G N 0.626 109.389 108.800 -0.062 0.000 2.137 135 G HA2 0.052 4.012 3.960 -0.001 0.000 0.237 135 G HA3 0.052 4.012 3.960 -0.001 0.000 0.237 135 G C 1.171 176.068 174.900 -0.004 0.000 1.002 135 G CA 0.343 45.461 45.100 0.030 0.000 0.702 135 G HN 1.587 nan 8.290 nan 0.000 0.515 136 G N -0.395 108.240 108.800 -0.276 0.000 2.651 136 G HA2 -0.374 3.586 3.960 -0.001 0.000 0.315 136 G HA3 -0.374 3.586 3.960 -0.001 0.000 0.315 136 G C 1.086 175.954 174.900 -0.053 0.000 1.258 136 G CA 1.241 46.136 45.100 -0.343 0.000 1.002 136 G HN 1.167 nan 8.290 nan 0.000 0.551 137 W N 0.961 122.320 121.300 0.099 0.000 2.480 137 W HA 0.232 4.892 4.660 -0.002 0.000 0.257 137 W C 2.493 179.069 176.519 0.095 0.000 1.235 137 W CA 0.482 57.855 57.345 0.047 0.000 1.218 137 W CB -0.336 29.039 29.460 -0.142 0.000 1.131 137 W HN 0.296 nan 8.180 nan 0.000 0.606 138 L N 0.149 121.505 121.223 0.221 0.000 2.395 138 L HA -0.041 4.299 4.340 -0.001 0.000 0.218 138 L C 1.129 178.182 176.870 0.305 0.000 1.130 138 L CA 0.586 55.541 54.840 0.192 0.000 0.826 138 L CB -0.537 41.602 42.059 0.133 0.000 0.941 138 L HN -0.054 nan 8.230 nan 0.000 0.451 139 N N 0.764 119.618 118.700 0.258 0.000 2.501 139 N HA 0.040 4.779 4.740 -0.001 0.000 0.245 139 N C 0.696 176.121 175.510 -0.141 0.000 0.974 139 N CA -0.012 53.080 53.050 0.070 0.000 0.941 139 N CB 1.513 39.999 38.487 -0.001 0.000 1.122 139 N HN 0.056 nan 8.380 nan 0.000 0.507 140 K N 3.123 123.270 120.400 -0.423 0.000 1.987 140 K HA -0.222 4.098 4.320 -0.001 0.000 0.216 140 K C 0.763 177.162 176.600 -0.334 0.000 1.051 140 K CA 1.946 57.783 56.287 -0.750 0.000 0.942 140 K CB 0.215 32.302 32.500 -0.689 0.000 0.722 140 K HN 0.423 nan 8.250 nan 0.000 0.444 141 E N 0.471 120.521 120.200 -0.250 0.000 2.077 141 E HA -0.164 4.185 4.350 -0.001 0.000 0.193 141 E C 2.060 178.515 176.600 -0.241 0.000 0.989 141 E CA 1.361 57.639 56.400 -0.202 0.000 0.800 141 E CB -0.030 29.577 29.700 -0.156 0.000 0.746 141 E HN 0.327 nan 8.360 nan 0.000 0.452 142 E N 0.236 120.206 120.200 -0.384 0.000 2.072 142 E HA -0.089 4.261 4.350 -0.001 0.000 0.191 142 E C 2.084 178.430 176.600 -0.423 0.000 0.985 142 E CA 1.151 57.188 56.400 -0.605 0.000 0.801 142 E CB -0.431 28.429 29.700 -1.401 0.000 0.750 142 E HN 0.268 nan 8.360 nan 0.000 0.452 143 A N 1.286 123.938 122.820 -0.281 0.000 1.902 143 A HA -0.133 4.186 4.320 -0.001 0.000 0.217 143 A C 2.360 180.065 177.584 0.201 0.000 1.181 143 A CA 1.087 53.149 52.037 0.042 0.000 0.623 143 A CB -0.654 18.439 19.000 0.154 0.000 0.818 143 A HN 0.160 nan 8.150 nan 0.000 0.443 144 I N -0.675 119.956 120.570 0.102 0.000 2.179 144 I HA -0.318 3.851 4.170 -0.001 0.000 0.242 144 I C 2.827 178.996 176.117 0.088 0.000 1.088 144 I CA 1.633 63.003 61.300 0.117 0.000 1.357 144 I CB -0.470 37.468 38.000 -0.104 0.000 1.051 144 I HN 0.435 nan 8.210 nan 0.000 0.409 145 Q N 0.342 120.136 119.800 -0.009 0.000 2.084 145 Q HA -0.223 4.116 4.340 -0.001 0.000 0.202 145 Q C 1.769 177.823 176.000 0.090 0.000 0.978 145 Q CA 1.538 57.341 55.803 0.000 0.000 0.844 145 Q CB -0.073 28.637 28.738 -0.046 0.000 0.898 145 Q HN 0.470 nan 8.270 nan 0.000 0.426 146 D N -0.135 120.363 120.400 0.163 0.000 2.149 146 D HA -0.116 4.523 4.640 -0.001 0.000 0.201 146 D C 1.443 177.982 176.300 0.399 0.000 0.972 146 D CA 0.693 54.869 54.000 0.295 0.000 0.835 146 D CB -0.174 40.848 40.800 0.370 0.000 0.966 146 D HN 0.116 nan 8.370 nan 0.000 0.476 147 F N 1.595 121.719 119.950 0.290 0.000 2.186 147 F HA -0.148 4.378 4.527 -0.001 0.000 0.299 147 F C 2.254 178.068 175.800 0.022 0.000 1.090 147 F CA 1.173 59.283 58.000 0.184 0.000 1.307 147 F CB -0.432 38.805 39.000 0.395 0.000 1.019 147 F HN -0.151 nan 8.300 nan 0.000 0.489 148 T N 0.421 114.999 114.554 0.040 0.000 2.746 148 T HA -0.235 4.114 4.350 -0.001 0.000 0.267 148 T C 2.045 176.633 174.700 -0.186 0.000 1.039 148 T CA 1.544 63.590 62.100 -0.089 0.000 1.142 148 T CB -0.572 68.320 68.868 0.039 0.000 0.866 148 T HN 0.422 nan 8.240 nan 0.000 0.444 149 N N 0.287 118.939 118.700 -0.081 0.000 2.120 149 N HA -0.155 4.585 4.740 -0.001 0.000 0.188 149 N C 1.864 177.275 175.510 -0.165 0.000 1.024 149 N CA 1.247 54.255 53.050 -0.070 0.000 0.852 149 N CB -0.314 38.191 38.487 0.031 0.000 1.003 149 N HN 0.597 nan 8.380 nan 0.000 0.424 150 Y N 1.191 121.261 120.300 -0.384 0.000 2.145 150 Y HA -0.192 4.357 4.550 -0.001 0.000 0.286 150 Y C 2.513 177.927 175.900 -0.811 0.000 1.145 150 Y CA 1.966 59.702 58.100 -0.605 0.000 1.148 150 Y CB -0.330 37.486 38.460 -1.074 0.000 0.981 150 Y HN 0.182 nan 8.280 nan 0.000 0.507 151 A N 0.691 122.785 122.820 -1.209 0.000 1.877 151 A HA -0.248 4.071 4.320 -0.001 0.000 0.216 151 A C 2.253 178.888 177.584 -1.582 0.000 1.186 151 A CA 2.013 53.056 52.037 -1.658 0.000 0.620 151 A CB -0.839 17.297 19.000 -1.440 0.000 0.822 151 A HN 0.572 nan 8.150 nan 0.000 0.443 152 K N -0.792 119.131 120.400 -0.795 0.000 2.032 152 K HA -0.178 4.142 4.320 -0.001 0.000 0.209 152 K C 1.912 178.253 176.600 -0.431 0.000 1.048 152 K CA 1.705 57.760 56.287 -0.387 0.000 0.927 152 K CB -0.327 32.137 32.500 -0.060 0.000 0.712 152 K HN 0.327 nan 8.250 nan 0.000 0.441 153 L N 1.153 122.134 121.223 -0.403 0.000 2.083 153 L HA -0.195 4.145 4.340 -0.001 0.000 0.209 153 L C 2.067 178.655 176.870 -0.471 0.000 1.083 153 L CA 1.683 56.334 54.840 -0.315 0.000 0.752 153 L CB -0.627 41.322 42.059 -0.183 0.000 0.899 153 L HN 0.339 nan 8.230 nan 0.000 0.433 154 C N -1.057 117.835 119.300 -0.680 0.000 2.466 154 C HA -0.086 4.373 4.460 -0.001 0.000 0.278 154 C C 2.493 177.184 174.990 -0.498 0.000 1.288 154 C CA 0.225 58.901 59.018 -0.570 0.000 1.722 154 C CB -1.183 26.132 27.740 -0.708 0.000 2.017 154 C HN 0.539 nan 8.230 nan 0.000 0.488 155 F N 1.592 121.015 119.950 -0.877 0.000 2.134 155 F HA -0.096 4.430 4.527 -0.001 0.000 0.299 155 F C 2.399 177.776 175.800 -0.705 0.000 1.097 155 F CA 1.788 59.152 58.000 -1.060 0.000 1.264 155 F CB -1.248 36.635 39.000 -1.862 0.000 1.001 155 F HN 0.220 nan 8.300 nan 0.000 0.479 156 E N 0.253 120.208 120.200 -0.408 0.000 2.072 156 E HA -0.115 4.234 4.350 -0.001 0.000 0.190 156 E C 2.194 178.711 176.600 -0.138 0.000 0.982 156 E CA 1.708 58.068 56.400 -0.067 0.000 0.803 156 E CB -0.358 29.370 29.700 0.046 0.000 0.755 156 E HN 0.144 nan 8.360 nan 0.000 0.453 157 S N -0.790 114.678 115.700 -0.387 0.000 2.383 157 S HA -0.047 4.422 4.470 -0.001 0.000 0.227 157 S C 0.898 175.166 174.600 -0.553 0.000 1.026 157 S CA 1.238 59.059 58.200 -0.633 0.000 0.981 157 S CB -0.175 62.304 63.200 -1.201 0.000 0.818 157 S HN 0.351 nan 8.310 nan 0.000 0.472 158 F N -0.191 119.853 119.950 0.158 0.000 2.767 158 F HA 0.409 4.935 4.527 -0.001 0.000 0.323 158 F C 2.108 178.060 175.800 0.252 0.000 1.091 158 F CA -0.529 57.586 58.000 0.193 0.000 1.192 158 F CB -0.938 38.186 39.000 0.206 0.000 1.056 158 F HN 0.144 nan 8.300 nan 0.000 0.571 159 G N 1.099 110.176 108.800 0.461 0.000 2.479 159 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.220 159 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.220 159 G C 1.329 176.406 174.900 0.295 0.000 1.115 159 G CA 1.393 46.782 45.100 0.481 0.000 0.757 159 G HN 0.473 nan 8.290 nan 0.000 0.560 160 D N 0.126 120.654 120.400 0.212 0.000 2.363 160 D HA -0.008 4.631 4.640 -0.001 0.000 0.220 160 D C 1.994 178.366 176.300 0.119 0.000 0.994 160 D CA 0.306 54.395 54.000 0.149 0.000 0.890 160 D CB -0.066 40.805 40.800 0.118 0.000 0.906 160 D HN 0.445 nan 8.370 nan 0.000 0.530 161 L N -0.059 121.241 121.223 0.128 0.000 2.717 161 L HA 0.207 4.546 4.340 -0.001 0.000 0.239 161 L C 0.267 177.136 176.870 -0.001 0.000 1.086 161 L CA -0.040 54.843 54.840 0.073 0.000 0.897 161 L CB 1.216 43.328 42.059 0.090 0.000 1.214 161 L HN -0.195 nan 8.230 nan 0.000 0.508 162 V N 0.522 120.418 119.914 -0.030 0.000 2.398 162 V HA 0.221 4.341 4.120 -0.001 0.000 0.286 162 V C -0.004 175.942 176.094 -0.248 0.000 1.026 162 V CA -0.215 61.902 62.300 -0.304 0.000 0.868 162 V CB 1.604 32.978 31.823 -0.749 0.000 0.982 162 V HN 0.232 nan 8.190 nan 0.000 0.443 163 Q N 2.261 121.859 119.800 -0.336 0.000 2.149 163 Q HA 0.353 4.693 4.340 -0.001 0.000 0.221 163 Q C -0.198 175.577 176.000 -0.374 0.000 0.807 163 Q CA 0.075 55.762 55.803 -0.193 0.000 1.000 163 Q CB 0.639 29.320 28.738 -0.095 0.000 1.157 163 Q HN 0.678 nan 8.270 nan 0.000 0.487 164 N N 0.142 118.394 118.700 -0.747 0.000 2.577 164 N HA 0.224 4.964 4.740 -0.001 0.000 0.275 164 N C -1.649 173.381 175.510 -0.801 0.000 1.091 164 N CA -0.194 52.320 53.050 -0.894 0.000 0.843 164 N CB 0.940 38.330 38.487 -1.829 0.000 1.295 164 N HN 0.057 nan 8.380 nan 0.000 0.530 165 W N 2.133 123.252 121.300 -0.302 0.000 2.627 165 W HA 0.632 5.292 4.660 -0.000 0.000 0.339 165 W C 0.183 176.678 176.519 -0.040 0.000 1.058 165 W CA -0.591 56.628 57.345 -0.210 0.000 1.223 165 W CB 1.493 30.782 29.460 -0.285 0.000 1.389 165 W HN 0.165 nan 8.180 nan 0.000 0.541 166 I N 2.487 123.191 120.570 0.224 0.000 2.447 166 I HA 0.147 4.316 4.170 -0.001 0.000 0.287 166 I C 1.169 177.367 176.117 0.136 0.000 1.023 166 I CA -0.473 60.921 61.300 0.156 0.000 1.083 166 I CB 2.206 40.281 38.000 0.125 0.000 1.245 166 I HN 0.638 nan 8.210 nan 0.000 0.434 167 T N 2.978 117.624 114.554 0.155 0.000 2.668 167 T HA 0.068 4.418 4.350 -0.001 0.000 0.258 167 T C 0.366 175.018 174.700 -0.081 0.000 1.051 167 T CA 1.156 63.350 62.100 0.157 0.000 1.155 167 T CB -0.077 69.059 68.868 0.447 0.000 0.864 167 T HN 0.219 nan 8.240 nan 0.000 0.413 168 F N 1.544 121.568 119.950 0.123 0.000 2.546 168 F HA 0.572 5.098 4.527 -0.001 0.000 0.320 168 F C -0.115 175.682 175.800 -0.004 0.000 1.076 168 F CA -1.473 56.571 58.000 0.074 0.000 0.928 168 F CB 1.716 40.648 39.000 -0.114 0.000 1.189 168 F HN 0.095 nan 8.300 nan 0.000 0.465 169 N N 1.715 120.530 118.700 0.191 0.000 2.444 169 N HA 0.238 4.978 4.740 -0.001 0.000 0.262 169 N C -1.240 174.361 175.510 0.151 0.000 0.974 169 N CA -0.207 52.828 53.050 -0.025 0.000 0.933 169 N CB 0.429 38.586 38.487 -0.550 0.000 1.137 169 N HN 0.639 nan 8.380 nan 0.000 0.498 170 E N 2.151 122.383 120.200 0.054 0.000 2.291 170 E HA -0.155 4.194 4.350 -0.001 0.000 0.181 170 E C -1.839 174.718 176.600 -0.072 0.000 1.480 170 E CA 0.086 56.518 56.400 0.054 0.000 0.674 170 E CB -0.527 29.324 29.700 0.252 0.000 1.108 170 E HN 0.677 nan 8.360 nan 0.000 0.357 171 P HA -0.198 nan 4.420 nan 0.000 0.225 171 P C 1.240 178.283 177.300 -0.428 0.000 1.148 171 P CA 1.049 63.807 63.100 -0.570 0.000 0.779 171 P CB -0.034 31.055 31.700 -1.018 0.000 0.780 172 W N 1.039 122.039 121.300 -0.501 0.000 2.381 172 W HA -0.157 4.503 4.660 -0.000 0.000 0.301 172 W C 1.994 178.409 176.519 -0.174 0.000 1.205 172 W CA 1.225 58.530 57.345 -0.066 0.000 1.285 172 W CB -0.762 28.719 29.460 0.035 0.000 1.133 172 W HN -0.316 nan 8.180 nan 0.000 0.521 173 V N 1.282 121.215 119.914 0.030 0.000 2.307 173 V HA -0.318 3.801 4.120 -0.001 0.000 0.245 173 V C 2.221 177.964 176.094 -0.585 0.000 1.045 173 V CA 2.106 64.224 62.300 -0.304 0.000 1.024 173 V CB -0.932 30.718 31.823 -0.290 0.000 0.651 173 V HN 0.208 nan 8.190 nan 0.000 0.449 174 I N 1.094 121.337 120.570 -0.546 0.000 2.151 174 I HA -0.303 3.866 4.170 -0.001 0.000 0.243 174 I C 2.668 178.633 176.117 -0.253 0.000 1.080 174 I CA 2.146 63.189 61.300 -0.429 0.000 1.339 174 I CB -0.505 37.342 38.000 -0.256 0.000 1.039 174 I HN 0.517 nan 8.210 nan 0.000 0.409 175 S N 0.079 115.593 115.700 -0.309 0.000 2.348 175 S HA -0.064 4.405 4.470 -0.001 0.000 0.219 175 S C 1.990 176.316 174.600 -0.457 0.000 1.033 175 S CA 0.866 58.886 58.200 -0.301 0.000 0.974 175 S CB -0.868 62.132 63.200 -0.332 0.000 0.868 175 S HN 0.203 nan 8.310 nan 0.000 0.459 176 V N 2.358 121.821 119.914 -0.751 0.000 2.270 176 V HA -0.101 4.018 4.120 -0.001 0.000 0.245 176 V C 2.754 178.441 176.094 -0.679 0.000 1.043 176 V CA 1.876 63.650 62.300 -0.877 0.000 1.014 176 V CB -0.716 30.220 31.823 -1.479 0.000 0.645 176 V HN 0.455 nan 8.190 nan 0.000 0.447 177 M N 0.270 119.436 119.600 -0.722 0.000 2.288 177 M HA 0.058 4.537 4.480 -0.001 0.000 0.266 177 M C 2.217 178.229 176.300 -0.481 0.000 1.072 177 M CA 1.801 56.713 55.300 -0.647 0.000 1.132 177 M CB -1.494 30.514 32.600 -0.988 0.000 1.386 177 M HN 0.442 nan 8.290 nan 0.000 0.432 178 G N -1.860 106.659 108.800 -0.467 0.000 2.539 178 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.215 178 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.215 178 G C 0.928 175.338 174.900 -0.816 0.000 1.141 178 G CA 0.244 44.973 45.100 -0.619 0.000 0.806 178 G HN 0.444 nan 8.290 nan 0.000 0.533 179 Y N -0.875 119.221 120.300 -0.340 0.000 2.448 179 Y HA 0.299 4.849 4.550 -0.001 0.000 0.257 179 Y C 2.438 178.176 175.900 -0.270 0.000 1.089 179 Y CA -0.029 57.918 58.100 -0.256 0.000 1.245 179 Y CB 0.681 38.978 38.460 -0.273 0.000 1.282 179 Y HN 0.138 nan 8.280 nan 0.000 0.529 180 G N 1.016 109.668 108.800 -0.247 0.000 2.524 180 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.210 180 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.210 180 G C 1.081 175.858 174.900 -0.206 0.000 1.187 180 G CA 0.811 45.736 45.100 -0.291 0.000 0.825 180 G HN 0.410 nan 8.290 nan 0.000 0.558 181 N N -0.845 117.719 118.700 -0.226 0.000 2.184 181 N HA 0.258 4.997 4.740 -0.001 0.000 0.206 181 N C 1.391 176.830 175.510 -0.118 0.000 1.151 181 N CA 0.615 53.571 53.050 -0.157 0.000 0.878 181 N CB 0.224 38.612 38.487 -0.165 0.000 1.014 181 N HN 0.474 nan 8.380 nan 0.000 0.512 182 G N 0.869 109.582 108.800 -0.146 0.000 2.187 182 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.261 182 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.261 182 G C 0.732 175.643 174.900 0.019 0.000 1.000 182 G CA 0.775 45.825 45.100 -0.084 0.000 0.718 182 G HN 0.440 nan 8.290 nan 0.000 0.519 183 I N -1.101 119.446 120.570 -0.039 0.000 2.439 183 I HA 0.126 4.295 4.170 -0.001 0.000 0.251 183 I C 0.978 177.342 176.117 0.411 0.000 1.139 183 I CA 0.755 62.127 61.300 0.120 0.000 1.438 183 I CB -0.180 37.776 38.000 -0.073 0.000 1.085 183 I HN 0.096 nan 8.210 nan 0.000 0.427 184 F N 0.442 120.242 119.950 -0.250 0.000 2.575 184 F HA 0.607 5.133 4.527 -0.001 0.000 0.330 184 F C 0.693 175.556 175.800 -1.561 0.000 1.056 184 F CA -2.305 55.308 58.000 -0.644 0.000 0.964 184 F CB 0.700 39.503 39.000 -0.328 0.000 1.258 184 F HN -0.249 nan 8.300 nan 0.000 0.484 185 A N 2.851 124.275 122.820 -2.327 0.000 2.520 185 A HA 0.299 4.619 4.320 -0.001 0.000 0.235 185 A C -1.808 175.126 177.584 -1.084 0.000 1.065 185 A CA -0.704 50.115 52.037 -2.031 0.000 0.764 185 A CB -0.598 17.141 19.000 -2.102 0.000 1.002 185 A HN 0.502 nan 8.150 nan 0.000 0.502 186 P HA 0.126 nan 4.420 nan 0.000 0.255 186 P C 0.750 177.815 177.300 -0.390 0.000 1.357 186 P CA 0.889 63.576 63.100 -0.689 0.000 0.839 186 P CB -0.049 31.274 31.700 -0.627 0.000 1.356 187 G N 0.019 108.534 108.800 -0.475 0.000 2.176 187 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.252 187 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.252 187 G C -0.079 174.849 174.900 0.046 0.000 1.024 187 G CA -0.240 44.842 45.100 -0.029 0.000 0.755 187 G HN 0.511 nan 8.290 nan 0.000 0.507 188 H N -1.285 117.603 119.070 -0.303 0.000 2.551 188 H HA 0.515 5.070 4.556 -0.001 0.000 0.358 188 H C -0.293 174.947 175.328 -0.147 0.000 1.151 188 H CA -0.458 55.479 56.048 -0.184 0.000 1.374 188 H CB 1.910 31.590 29.762 -0.138 0.000 1.473 188 H HN 0.088 nan 8.280 nan 0.000 0.574 189 V N 2.131 122.055 119.914 0.016 0.000 2.482 189 V HA 0.313 4.433 4.120 -0.001 0.000 0.295 189 V C -0.408 175.670 176.094 -0.027 0.000 1.026 189 V CA -0.400 61.881 62.300 -0.032 0.000 0.856 189 V CB 1.506 33.306 31.823 -0.038 0.000 1.001 189 V HN 0.818 nan 8.190 nan 0.000 0.424 190 S N 3.221 118.895 115.700 -0.042 0.000 2.565 190 S HA 0.318 4.787 4.470 -0.001 0.000 0.274 190 S C 0.137 174.709 174.600 -0.046 0.000 1.144 190 S CA -0.140 58.041 58.200 -0.031 0.000 0.849 190 S CB 1.585 64.779 63.200 -0.009 0.000 1.103 190 S HN 0.952 nan 8.310 nan 0.000 0.455 191 N N 0.997 119.709 118.700 0.020 0.000 2.270 191 N HA 0.145 4.884 4.740 -0.001 0.000 0.198 191 N C 0.646 176.287 175.510 0.217 0.000 1.117 191 N CA 0.033 53.155 53.050 0.120 0.000 0.845 191 N CB 0.344 38.909 38.487 0.130 0.000 0.980 191 N HN 0.392 nan 8.380 nan 0.000 0.486 192 T N -0.153 114.448 114.554 0.078 0.000 3.176 192 T HA 0.076 4.426 4.350 -0.001 0.000 0.259 192 T C 1.300 175.968 174.700 -0.052 0.000 0.978 192 T CA -0.054 62.116 62.100 0.117 0.000 1.050 192 T CB 0.176 69.081 68.868 0.062 0.000 1.136 192 T HN 0.138 nan 8.240 nan 0.000 0.465 193 E N 1.656 121.791 120.200 -0.108 0.000 2.118 193 E HA -0.114 4.236 4.350 -0.001 0.000 0.195 193 E C -0.774 175.605 176.600 -0.368 0.000 0.992 193 E CA 1.400 57.699 56.400 -0.168 0.000 0.804 193 E CB -0.852 28.850 29.700 0.003 0.000 0.741 193 E HN 0.427 nan 8.360 nan 0.000 0.458 194 P HA -0.185 nan 4.420 nan 0.000 0.216 194 P C 0.789 177.633 177.300 -0.761 0.000 1.150 194 P CA 1.391 64.030 63.100 -0.769 0.000 0.837 194 P CB -0.369 30.651 31.700 -1.133 0.000 0.786 195 W N -0.288 120.871 121.300 -0.235 0.000 2.436 195 W HA 0.101 4.760 4.660 -0.002 0.000 0.284 195 W C 2.495 178.831 176.519 -0.305 0.000 1.225 195 W CA -0.299 56.875 57.345 -0.284 0.000 1.271 195 W CB -1.036 28.250 29.460 -0.290 0.000 1.114 195 W HN -0.178 nan 8.180 nan 0.000 0.559 196 I N -0.111 120.344 120.570 -0.192 0.000 2.202 196 I HA -0.262 3.908 4.170 -0.001 0.000 0.242 196 I C 2.212 178.000 176.117 -0.549 0.000 1.091 196 I CA 0.976 62.044 61.300 -0.386 0.000 1.368 196 I CB -0.854 36.934 38.000 -0.354 0.000 1.058 196 I HN -0.187 nan 8.210 nan 0.000 0.410 197 V N 0.318 119.949 119.914 -0.470 0.000 2.332 197 V HA -0.285 3.835 4.120 -0.001 0.000 0.248 197 V C 2.539 178.443 176.094 -0.317 0.000 1.055 197 V CA 2.185 64.216 62.300 -0.448 0.000 1.038 197 V CB -0.564 30.821 31.823 -0.730 0.000 0.651 197 V HN 0.381 nan 8.190 nan 0.000 0.450 198 S N -1.201 114.364 115.700 -0.225 0.000 2.368 198 S HA -0.262 4.208 4.470 -0.001 0.000 0.225 198 S C 1.937 176.562 174.600 0.041 0.000 1.030 198 S CA 1.879 60.063 58.200 -0.027 0.000 0.999 198 S CB -0.448 62.747 63.200 -0.008 0.000 0.844 198 S HN 0.791 nan 8.310 nan 0.000 0.459 199 H N 0.923 119.943 119.070 -0.083 0.000 2.321 199 H HA -0.071 4.485 4.556 -0.001 0.000 0.300 199 H C 1.925 177.333 175.328 0.134 0.000 1.087 199 H CA 2.114 58.170 56.048 0.013 0.000 1.319 199 H CB -0.352 29.347 29.762 -0.105 0.000 1.379 199 H HN 0.610 nan 8.280 nan 0.000 0.501 200 H N -1.032 118.065 119.070 0.046 0.000 2.423 200 H HA -0.048 4.507 4.556 -0.002 0.000 0.297 200 H C 2.292 177.569 175.328 -0.085 0.000 1.075 200 H CA 0.844 56.909 56.048 0.028 0.000 1.342 200 H CB 0.260 30.094 29.762 0.119 0.000 1.395 200 H HN 0.342 nan 8.280 nan 0.000 0.530 201 I N 0.568 121.010 120.570 -0.212 0.000 2.353 201 I HA -0.217 3.952 4.170 -0.001 0.000 0.248 201 I C 2.080 177.899 176.117 -0.497 0.000 1.119 201 I CA 0.881 61.730 61.300 -0.753 0.000 1.417 201 I CB -0.036 37.231 38.000 -1.221 0.000 1.078 201 I HN 0.241 nan 8.210 nan 0.000 0.421 202 I N 0.527 120.988 120.570 -0.182 0.000 2.226 202 I HA -0.315 3.854 4.170 -0.001 0.000 0.245 202 I C 2.406 178.562 176.117 0.066 0.000 1.100 202 I CA 1.517 62.803 61.300 -0.023 0.000 1.374 202 I CB -0.222 37.850 38.000 0.121 0.000 1.057 202 I HN 0.202 nan 8.210 nan 0.000 0.413 203 L N 0.263 121.534 121.223 0.081 0.000 2.056 203 L HA -0.165 4.174 4.340 -0.001 0.000 0.207 203 L C 2.855 179.909 176.870 0.306 0.000 1.078 203 L CA 1.245 56.191 54.840 0.176 0.000 0.749 203 L CB -0.717 41.452 42.059 0.183 0.000 0.901 203 L HN 0.223 nan 8.230 nan 0.000 0.433 204 A N -0.255 122.718 122.820 0.255 0.000 1.902 204 A HA -0.311 4.008 4.320 -0.001 0.000 0.217 204 A C 2.116 180.010 177.584 0.517 0.000 1.181 204 A CA 2.073 54.355 52.037 0.407 0.000 0.623 204 A CB -0.895 18.334 19.000 0.382 0.000 0.818 204 A HN 0.593 nan 8.150 nan 0.000 0.443 205 H N 0.058 119.307 119.070 0.298 0.000 2.290 205 H HA -0.006 4.549 4.556 -0.001 0.000 0.298 205 H C 2.095 177.552 175.328 0.215 0.000 1.087 205 H CA 2.311 58.573 56.048 0.357 0.000 1.291 205 H CB -0.393 29.447 29.762 0.131 0.000 1.369 205 H HN 0.357 nan 8.280 nan 0.000 0.492 206 A N 0.581 123.366 122.820 -0.057 0.000 1.940 206 A HA -0.224 4.095 4.320 -0.001 0.000 0.219 206 A C 2.204 179.691 177.584 -0.162 0.000 1.176 206 A CA 1.763 53.677 52.037 -0.205 0.000 0.631 206 A CB -0.863 18.046 19.000 -0.150 0.000 0.814 206 A HN 0.702 nan 8.150 nan 0.000 0.446 207 H N -0.784 118.302 119.070 0.027 0.000 2.389 207 H HA 0.013 4.568 4.556 -0.001 0.000 0.299 207 H C 2.535 177.903 175.328 0.068 0.000 1.081 207 H CA 1.325 57.407 56.048 0.056 0.000 1.345 207 H CB -0.190 29.635 29.762 0.105 0.000 1.393 207 H HN 0.548 nan 8.280 nan 0.000 0.520 208 A N 0.609 123.562 122.820 0.222 0.000 1.930 208 A HA -0.075 4.244 4.320 -0.001 0.000 0.217 208 A C 2.761 180.425 177.584 0.132 0.000 1.175 208 A CA 1.148 53.282 52.037 0.162 0.000 0.627 208 A CB -0.666 18.437 19.000 0.171 0.000 0.815 208 A HN 0.185 nan 8.150 nan 0.000 0.443 209 V N 0.153 120.046 119.914 -0.036 0.000 2.358 209 V HA -0.234 3.886 4.120 -0.001 0.000 0.246 209 V C 2.511 178.596 176.094 -0.014 0.000 1.047 209 V CA 2.293 64.542 62.300 -0.086 0.000 1.035 209 V CB -0.580 31.077 31.823 -0.277 0.000 0.658 209 V HN 0.675 nan 8.190 nan 0.000 0.452 210 K N -0.117 120.260 120.400 -0.039 0.000 2.057 210 K HA -0.211 4.108 4.320 -0.001 0.000 0.207 210 K C 2.163 178.773 176.600 0.017 0.000 1.049 210 K CA 1.642 57.909 56.287 -0.032 0.000 0.931 210 K CB -0.231 32.228 32.500 -0.069 0.000 0.714 210 K HN 0.345 nan 8.250 nan 0.000 0.440 211 L N 0.555 121.830 121.223 0.086 0.000 2.017 211 L HA -0.200 4.139 4.340 -0.001 0.000 0.208 211 L C 2.145 179.108 176.870 0.156 0.000 1.073 211 L CA 1.764 56.689 54.840 0.142 0.000 0.745 211 L CB -0.854 41.347 42.059 0.237 0.000 0.894 211 L HN 0.260 nan 8.230 nan 0.000 0.432 212 Y N 0.544 120.829 120.300 -0.025 0.000 2.128 212 Y HA -0.259 4.290 4.550 -0.001 0.000 0.284 212 Y C 2.725 178.540 175.900 -0.142 0.000 1.154 212 Y CA 2.106 60.027 58.100 -0.298 0.000 1.149 212 Y CB -0.224 37.803 38.460 -0.722 0.000 0.976 212 Y HN 0.160 nan 8.280 nan 0.000 0.505 213 R N -0.125 120.311 120.500 -0.107 0.000 2.096 213 R HA -0.150 4.189 4.340 -0.001 0.000 0.235 213 R C 1.715 177.910 176.300 -0.174 0.000 1.127 213 R CA 1.569 57.586 56.100 -0.138 0.000 0.968 213 R CB -0.275 30.004 30.300 -0.036 0.000 0.861 213 R HN 0.382 nan 8.270 nan 0.000 0.440 214 D N -0.007 120.310 120.400 -0.139 0.000 2.162 214 D HA -0.089 4.550 4.640 -0.001 0.000 0.203 214 D C 1.251 177.412 176.300 -0.231 0.000 0.967 214 D CA 1.203 55.115 54.000 -0.146 0.000 0.840 214 D CB 0.142 40.884 40.800 -0.097 0.000 0.972 214 D HN 0.334 nan 8.370 nan 0.000 0.482 215 E N -1.794 118.209 120.200 -0.329 0.000 2.465 215 E HA 0.133 4.482 4.350 -0.001 0.000 0.209 215 E C 0.741 176.789 176.600 -0.920 0.000 0.951 215 E CA 0.019 56.048 56.400 -0.618 0.000 0.997 215 E CB 0.592 29.820 29.700 -0.787 0.000 1.025 215 E HN 0.194 nan 8.360 nan 0.000 0.500 216 F N 0.058 119.736 119.950 -0.454 0.000 2.729 216 F HA 0.241 4.767 4.527 -0.001 0.000 0.304 216 F C 1.992 177.368 175.800 -0.706 0.000 1.008 216 F CA -0.180 57.479 58.000 -0.568 0.000 1.188 216 F CB 0.263 38.844 39.000 -0.698 0.000 0.980 216 F HN -0.236 nan 8.300 nan 0.000 0.627 217 K N 1.029 120.942 120.400 -0.811 0.000 2.044 217 K HA -0.232 4.088 4.320 -0.001 0.000 0.210 217 K C 2.191 178.675 176.600 -0.193 0.000 1.049 217 K CA 1.863 57.817 56.287 -0.555 0.000 0.927 217 K CB -0.131 32.146 32.500 -0.371 0.000 0.713 217 K HN 0.084 nan 8.250 nan 0.000 0.443 218 E N 1.291 121.388 120.200 -0.171 0.000 2.077 218 E HA -0.220 4.129 4.350 -0.001 0.000 0.193 218 E C 1.747 178.308 176.600 -0.064 0.000 0.989 218 E CA 1.765 58.109 56.400 -0.092 0.000 0.800 218 E CB 0.058 29.700 29.700 -0.096 0.000 0.746 218 E HN 0.519 nan 8.360 nan 0.000 0.452 219 K N -0.395 119.957 120.400 -0.081 0.000 2.167 219 K HA -0.054 4.265 4.320 -0.001 0.000 0.203 219 K C 1.955 178.562 176.600 0.013 0.000 1.052 219 K CA 0.890 57.156 56.287 -0.036 0.000 0.956 219 K CB -0.113 32.358 32.500 -0.049 0.000 0.735 219 K HN 0.051 nan 8.250 nan 0.000 0.451 220 Q N 0.311 120.127 119.800 0.028 0.000 2.384 220 Q HA 0.127 4.466 4.340 -0.001 0.000 0.207 220 Q C 0.427 176.488 176.000 0.102 0.000 0.904 220 Q CA 0.322 56.183 55.803 0.097 0.000 0.933 220 Q CB 0.795 29.643 28.738 0.183 0.000 1.077 220 Q HN 0.593 nan 8.270 nan 0.000 0.522 221 G N 1.324 110.167 108.800 0.071 0.000 2.323 221 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.292 221 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.292 221 G C 0.192 175.168 174.900 0.126 0.000 1.040 221 G CA 0.174 45.323 45.100 0.082 0.000 0.942 221 G HN 0.476 nan 8.290 nan 0.000 0.506 222 G N -1.220 107.720 108.800 0.233 0.000 2.887 222 G HA2 0.878 4.837 3.960 -0.001 0.000 0.277 222 G HA3 0.878 4.837 3.960 -0.001 0.000 0.277 222 G C -0.303 174.771 174.900 0.289 0.000 1.346 222 G CA 0.005 45.254 45.100 0.249 0.000 1.058 222 G HN 1.120 nan 8.290 nan 0.000 0.535 223 Q N -1.746 118.147 119.800 0.155 0.000 2.456 223 Q HA 0.764 5.104 4.340 -0.001 0.000 0.283 223 Q C -1.665 174.380 176.000 0.075 0.000 1.084 223 Q CA -0.932 54.975 55.803 0.172 0.000 0.801 223 Q CB 2.798 31.670 28.738 0.223 0.000 1.434 223 Q HN 0.571 nan 8.270 nan 0.000 0.419 224 I N 0.328 120.921 120.570 0.038 0.000 2.619 224 I HA 0.813 4.983 4.170 -0.001 0.000 0.292 224 I C -1.129 174.823 176.117 -0.275 0.000 1.100 224 I CA -0.492 60.752 61.300 -0.094 0.000 1.043 224 I CB 2.127 39.895 38.000 -0.387 0.000 1.239 224 I HN 0.922 nan 8.210 nan 0.000 0.420 225 G N 6.332 114.801 108.800 -0.551 0.000 2.827 225 G HA2 0.598 4.557 3.960 -0.001 0.000 0.296 225 G HA3 0.598 4.557 3.960 -0.001 0.000 0.296 225 G C -2.126 172.556 174.900 -0.362 0.000 1.362 225 G CA -0.629 43.971 45.100 -0.833 0.000 0.809 225 G HN 0.663 nan 8.290 nan 0.000 0.522 226 I N -0.475 119.881 120.570 -0.357 0.000 2.689 226 I HA 0.627 4.797 4.170 -0.001 0.000 0.299 226 I C -0.641 175.343 176.117 -0.221 0.000 1.059 226 I CA -0.610 60.549 61.300 -0.235 0.000 1.055 226 I CB 2.469 40.179 38.000 -0.483 0.000 1.243 226 I HN 0.422 nan 8.210 nan 0.000 0.425 227 T N 7.484 121.973 114.554 -0.108 0.000 2.758 227 T HA 0.546 4.895 4.350 -0.001 0.000 0.285 227 T C -0.484 174.150 174.700 -0.109 0.000 0.981 227 T CA -0.319 61.746 62.100 -0.057 0.000 0.965 227 T CB 0.498 69.380 68.868 0.023 0.000 0.927 227 T HN 0.285 nan 8.240 nan 0.000 0.448 228 L N 4.295 125.452 121.223 -0.109 0.000 2.346 228 L HA 0.555 4.894 4.340 -0.001 0.000 0.274 228 L C 0.089 177.012 176.870 0.090 0.000 1.007 228 L CA -1.237 53.564 54.840 -0.066 0.000 0.818 228 L CB 1.688 43.697 42.059 -0.083 0.000 1.284 228 L HN 0.634 nan 8.230 nan 0.000 0.424 229 D N 1.216 121.647 120.400 0.053 0.000 2.193 229 D HA 0.464 5.103 4.640 -0.001 0.000 0.249 229 D C -0.636 175.653 176.300 -0.018 0.000 1.034 229 D CA -0.357 53.669 54.000 0.044 0.000 0.902 229 D CB 2.346 43.149 40.800 0.005 0.000 1.182 229 D HN 0.364 nan 8.370 nan 0.000 0.436 230 S N 0.616 116.312 115.700 -0.006 0.000 2.542 230 S HA 0.262 4.731 4.470 -0.001 0.000 0.276 230 S C -1.287 173.330 174.600 0.028 0.000 1.148 230 S CA -0.741 57.436 58.200 -0.038 0.000 0.886 230 S CB 0.904 64.227 63.200 0.204 0.000 1.109 230 S HN 0.502 nan 8.310 nan 0.000 0.458 231 H N 1.529 120.686 119.070 0.145 0.000 2.530 231 H HA 0.365 4.921 4.556 -0.001 0.000 0.342 231 H C -0.440 175.074 175.328 0.311 0.000 1.312 231 H CA -0.523 55.646 56.048 0.202 0.000 1.376 231 H CB 0.576 30.340 29.762 0.004 0.000 1.692 231 H HN 0.702 nan 8.280 nan 0.000 0.622 232 W N 1.808 123.307 121.300 0.332 0.000 2.417 232 W HA 0.417 5.077 4.660 -0.001 0.000 0.317 232 W C -1.619 175.042 176.519 0.237 0.000 1.121 232 W CA -0.566 56.942 57.345 0.271 0.000 1.208 232 W CB 0.733 30.416 29.460 0.372 0.000 1.253 232 W HN 0.285 nan 8.180 nan 0.000 0.533 233 L N 7.729 128.491 121.223 -0.767 0.000 2.341 233 L HA 0.537 4.876 4.340 -0.001 0.000 0.278 233 L C -0.292 176.149 176.870 -0.715 0.000 1.005 233 L CA -0.991 53.540 54.840 -0.515 0.000 0.818 233 L CB 1.877 43.752 42.059 -0.306 0.000 1.259 233 L HN 0.307 nan 8.230 nan 0.000 0.418 234 I N 3.538 123.936 120.570 -0.287 0.000 2.545 234 I HA 0.389 4.558 4.170 -0.001 0.000 0.292 234 I C -2.397 173.685 176.117 -0.057 0.000 1.040 234 I CA -2.225 58.978 61.300 -0.162 0.000 1.068 234 I CB 2.602 40.611 38.000 0.016 0.000 1.251 234 I HN 0.265 nan 8.210 nan 0.000 0.424 235 P HA -0.043 nan 4.420 nan 0.000 0.267 235 P C 0.070 177.406 177.300 0.061 0.000 1.205 235 P CA 0.113 63.218 63.100 0.008 0.000 0.765 235 P CB 0.385 32.079 31.700 -0.011 0.000 0.828 236 Y N 4.243 124.527 120.300 -0.025 0.000 2.165 236 Y HA -0.216 4.333 4.550 -0.001 0.000 0.286 236 Y C 0.667 176.561 175.900 -0.009 0.000 1.155 236 Y CA 2.063 60.154 58.100 -0.015 0.000 1.164 236 Y CB -0.031 38.418 38.460 -0.018 0.000 0.978 236 Y HN 0.447 nan 8.280 nan 0.000 0.513 237 D N -3.093 117.304 120.400 -0.004 0.000 2.798 237 D HA 0.150 4.790 4.640 -0.001 0.000 0.308 237 D C -0.445 175.842 176.300 -0.022 0.000 1.187 237 D CA -0.374 53.575 54.000 -0.085 0.000 1.033 237 D CB 0.055 40.823 40.800 -0.053 0.000 1.445 237 D HN -0.099 nan 8.370 nan 0.000 0.550 238 D N -0.454 119.931 120.400 -0.025 0.000 2.328 238 D HA 0.073 4.712 4.640 -0.001 0.000 0.221 238 D C 0.268 176.568 176.300 0.001 0.000 1.072 238 D CA 0.354 54.346 54.000 -0.013 0.000 0.850 238 D CB -0.063 40.726 40.800 -0.019 0.000 0.922 238 D HN 0.535 nan 8.370 nan 0.000 0.516 239 T N -1.314 113.248 114.554 0.013 0.000 2.860 239 T HA 0.031 4.380 4.350 -0.001 0.000 0.299 239 T C 1.081 175.790 174.700 0.015 0.000 1.045 239 T CA -0.491 61.619 62.100 0.016 0.000 1.071 239 T CB 1.754 70.639 68.868 0.027 0.000 0.985 239 T HN -0.209 nan 8.240 nan 0.000 0.537 240 D N 1.435 121.841 120.400 0.011 0.000 2.144 240 D HA -0.080 4.559 4.640 -0.001 0.000 0.199 240 D C 2.341 178.649 176.300 0.012 0.000 0.984 240 D CA 1.538 55.543 54.000 0.010 0.000 0.834 240 D CB -0.625 40.179 40.800 0.007 0.000 0.955 240 D HN 0.770 nan 8.370 nan 0.000 0.465 241 A N 0.677 123.505 122.820 0.013 0.000 1.902 241 A HA -0.180 4.140 4.320 -0.001 0.000 0.217 241 A C 2.374 179.969 177.584 0.019 0.000 1.181 241 A CA 2.050 54.095 52.037 0.013 0.000 0.623 241 A CB -0.624 18.382 19.000 0.010 0.000 0.818 241 A HN 0.229 nan 8.150 nan 0.000 0.443 242 S N -0.606 115.112 115.700 0.030 0.000 2.368 242 S HA -0.145 4.325 4.470 -0.001 0.000 0.224 242 S C 2.014 176.628 174.600 0.023 0.000 1.029 242 S CA 1.668 59.893 58.200 0.041 0.000 0.988 242 S CB -0.277 62.968 63.200 0.074 0.000 0.838 242 S HN 0.610 nan 8.310 nan 0.000 0.462 243 K N 0.497 120.906 120.400 0.014 0.000 2.057 243 K HA -0.089 4.230 4.320 -0.001 0.000 0.206 243 K C 2.236 178.840 176.600 0.007 0.000 1.050 243 K CA 1.504 57.792 56.287 0.002 0.000 0.935 243 K CB -0.208 32.293 32.500 0.002 0.000 0.715 243 K HN 0.303 nan 8.250 nan 0.000 0.439 244 E N 1.348 121.557 120.200 0.015 0.000 2.106 244 E HA -0.121 4.229 4.350 -0.001 0.000 0.192 244 E C 1.757 178.376 176.600 0.032 0.000 0.984 244 E CA 1.452 57.867 56.400 0.025 0.000 0.806 244 E CB -0.168 29.546 29.700 0.024 0.000 0.750 244 E HN 0.262 nan 8.360 nan 0.000 0.458 245 A N -0.337 122.497 122.820 0.024 0.000 1.933 245 A HA -0.160 4.160 4.320 -0.001 0.000 0.218 245 A C 2.428 180.025 177.584 0.022 0.000 1.175 245 A CA 2.052 54.104 52.037 0.025 0.000 0.628 245 A CB -1.045 17.964 19.000 0.014 0.000 0.814 245 A HN 0.374 nan 8.150 nan 0.000 0.444 246 T N 0.538 115.093 114.554 0.003 0.000 2.746 246 T HA -0.084 4.265 4.350 -0.001 0.000 0.267 246 T C 1.794 176.485 174.700 -0.016 0.000 1.039 246 T CA 1.481 63.563 62.100 -0.030 0.000 1.142 246 T CB -0.373 68.449 68.868 -0.076 0.000 0.866 246 T HN 0.378 nan 8.240 nan 0.000 0.444 247 L N 0.377 121.606 121.223 0.011 0.000 2.093 247 L HA -0.033 4.307 4.340 -0.001 0.000 0.208 247 L C 2.846 179.779 176.870 0.104 0.000 1.085 247 L CA 1.226 56.095 54.840 0.049 0.000 0.755 247 L CB -0.456 41.637 42.059 0.056 0.000 0.904 247 L HN 0.154 nan 8.230 nan 0.000 0.435 248 R N 0.366 120.935 120.500 0.115 0.000 2.075 248 R HA -0.148 4.192 4.340 -0.001 0.000 0.232 248 R C 2.385 178.841 176.300 0.261 0.000 1.126 248 R CA 1.351 57.571 56.100 0.199 0.000 0.963 248 R CB -0.231 30.160 30.300 0.152 0.000 0.858 248 R HN 0.309 nan 8.270 nan 0.000 0.435 249 A N 0.972 123.880 122.820 0.147 0.000 1.908 249 A HA -0.186 4.134 4.320 -0.001 0.000 0.218 249 A C 2.154 179.853 177.584 0.191 0.000 1.181 249 A CA 1.520 53.645 52.037 0.146 0.000 0.627 249 A CB -0.407 18.636 19.000 0.070 0.000 0.818 249 A HN 0.293 nan 8.150 nan 0.000 0.445 250 M N -0.477 119.205 119.600 0.136 0.000 2.159 250 M HA -0.131 4.348 4.480 -0.001 0.000 0.263 250 M C 1.945 178.380 176.300 0.224 0.000 1.063 250 M CA 1.402 56.788 55.300 0.144 0.000 1.110 250 M CB -1.395 31.260 32.600 0.092 0.000 1.374 250 M HN 0.537 nan 8.290 nan 0.000 0.411 251 E N -0.655 119.684 120.200 0.231 0.000 2.077 251 E HA -0.164 4.186 4.350 -0.001 0.000 0.193 251 E C 1.898 178.577 176.600 0.131 0.000 0.989 251 E CA 1.136 57.642 56.400 0.175 0.000 0.800 251 E CB -0.134 29.638 29.700 0.120 0.000 0.746 251 E HN 0.400 nan 8.360 nan 0.000 0.452 252 F N 0.700 120.729 119.950 0.131 0.000 2.325 252 F HA -0.118 4.408 4.527 -0.001 0.000 0.299 252 F C 2.394 178.405 175.800 0.352 0.000 1.090 252 F CA 0.849 58.966 58.000 0.195 0.000 1.392 252 F CB 0.173 39.275 39.000 0.169 0.000 1.053 252 F HN -0.105 nan 8.300 nan 0.000 0.521 253 K N -0.056 120.578 120.400 0.390 0.000 2.121 253 K HA 0.042 4.361 4.320 -0.001 0.000 0.203 253 K C 1.543 178.317 176.600 0.290 0.000 1.041 253 K CA 1.118 57.512 56.287 0.179 0.000 0.969 253 K CB -0.240 32.208 32.500 -0.086 0.000 0.799 253 K HN 0.181 nan 8.250 nan 0.000 0.456 254 L N -1.044 120.358 121.223 0.298 0.000 2.586 254 L HA 0.427 4.767 4.340 -0.001 0.000 0.204 254 L C 1.926 179.024 176.870 0.380 0.000 1.053 254 L CA 1.340 56.408 54.840 0.381 0.000 0.856 254 L CB -0.392 41.895 42.059 0.381 0.000 1.192 254 L HN 0.202 nan 8.230 nan 0.000 0.484 255 G N 1.077 110.074 108.800 0.328 0.000 2.503 255 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.221 255 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.221 255 G C 1.512 176.530 174.900 0.198 0.000 1.131 255 G CA 1.092 46.370 45.100 0.297 0.000 0.756 255 G HN 0.581 nan 8.290 nan 0.000 0.572 256 R N -1.078 119.465 120.500 0.072 0.000 2.328 256 R HA 0.156 4.496 4.340 -0.001 0.000 0.207 256 R C 1.534 177.757 176.300 -0.128 0.000 1.056 256 R CA 1.091 57.149 56.100 -0.069 0.000 1.016 256 R CB -0.350 29.745 30.300 -0.342 0.000 0.872 256 R HN 0.407 nan 8.270 nan 0.000 0.471 257 F N 0.212 120.269 119.950 0.178 0.000 2.537 257 F HA 0.397 4.923 4.527 -0.001 0.000 0.277 257 F C 2.555 178.362 175.800 0.011 0.000 1.013 257 F CA 0.383 58.433 58.000 0.084 0.000 1.332 257 F CB -0.421 38.599 39.000 0.034 0.000 1.108 257 F HN 0.034 nan 8.300 nan 0.000 0.679 258 A N 0.103 123.062 122.820 0.232 0.000 1.930 258 A HA -0.174 4.146 4.320 -0.001 0.000 0.217 258 A C 1.882 179.507 177.584 0.068 0.000 1.175 258 A CA 2.094 54.166 52.037 0.059 0.000 0.627 258 A CB -0.990 17.823 19.000 -0.311 0.000 0.815 258 A HN 0.399 nan 8.150 nan 0.000 0.443 259 N N -0.086 118.723 118.700 0.182 0.000 2.084 259 N HA -0.069 4.670 4.740 -0.001 0.000 0.190 259 N C -1.091 174.480 175.510 0.102 0.000 1.030 259 N CA 1.754 54.948 53.050 0.240 0.000 0.849 259 N CB -0.592 38.041 38.487 0.243 0.000 1.012 259 N HN 0.264 nan 8.380 nan 0.000 0.423 260 P HA -0.058 nan 4.420 nan 0.000 0.215 260 P C 1.150 178.321 177.300 -0.214 0.000 1.157 260 P CA 1.138 64.133 63.100 -0.175 0.000 0.863 260 P CB 0.083 31.634 31.700 -0.249 0.000 0.787 261 I N -2.871 117.576 120.570 -0.205 0.000 2.315 261 I HA -0.232 3.937 4.170 -0.001 0.000 0.248 261 I C 1.839 177.692 176.117 -0.440 0.000 1.117 261 I CA 1.609 62.692 61.300 -0.361 0.000 1.404 261 I CB -0.395 37.290 38.000 -0.524 0.000 1.071 261 I HN -0.031 nan 8.210 nan 0.000 0.419 262 Y N -0.088 120.192 120.300 -0.034 0.000 2.522 262 Y HA 0.110 4.660 4.550 -0.001 0.000 0.277 262 Y C 2.251 178.209 175.900 0.096 0.000 1.104 262 Y CA 0.303 58.440 58.100 0.062 0.000 1.260 262 Y CB 0.124 38.668 38.460 0.140 0.000 1.151 262 Y HN -0.124 nan 8.280 nan 0.000 0.539 263 K N -1.246 119.282 120.400 0.212 0.000 2.365 263 K HA 0.375 4.694 4.320 -0.001 0.000 0.195 263 K C 1.228 177.851 176.600 0.038 0.000 1.079 263 K CA 0.955 57.329 56.287 0.146 0.000 0.979 263 K CB 0.683 33.297 32.500 0.190 0.000 0.929 263 K HN 0.252 nan 8.250 nan 0.000 0.523 264 G N 2.277 111.058 108.800 -0.032 0.000 2.148 264 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.157 264 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.157 264 G C -0.379 174.441 174.900 -0.133 0.000 1.012 264 G CA 0.232 45.264 45.100 -0.113 0.000 0.677 264 G HN 0.352 nan 8.290 nan 0.000 0.506 265 E N -1.190 118.955 120.200 -0.090 0.000 2.396 265 E HA 0.523 4.873 4.350 -0.001 0.000 0.280 265 E C -1.298 175.333 176.600 0.050 0.000 1.065 265 E CA -1.315 55.065 56.400 -0.033 0.000 0.831 265 E CB 0.690 30.414 29.700 0.041 0.000 1.272 265 E HN 0.060 nan 8.360 nan 0.000 0.443 266 Y N 1.203 121.597 120.300 0.156 0.000 2.336 266 Y HA 0.261 4.810 4.550 -0.002 0.000 0.331 266 Y C -1.768 174.155 175.900 0.038 0.000 1.211 266 Y CA -1.705 56.448 58.100 0.088 0.000 1.346 266 Y CB 0.331 38.816 38.460 0.042 0.000 1.271 266 Y HN 0.343 nan 8.280 nan 0.000 0.538 267 P HA 0.039 nan 4.420 nan 0.000 0.272 267 P C -2.236 175.096 177.300 0.053 0.000 1.230 267 P CA -1.385 61.781 63.100 0.111 0.000 0.788 267 P CB 1.057 32.815 31.700 0.097 0.000 0.949 268 P HA -0.122 nan 4.420 nan 0.000 0.215 268 P C 1.429 178.730 177.300 0.001 0.000 1.157 268 P CA 1.652 64.768 63.100 0.027 0.000 0.868 268 P CB 0.096 31.819 31.700 0.039 0.000 0.788 269 R N -0.358 120.153 120.500 0.018 0.000 2.080 269 R HA -0.074 4.266 4.340 -0.001 0.000 0.236 269 R C 2.680 178.972 176.300 -0.013 0.000 1.137 269 R CA 1.293 57.419 56.100 0.043 0.000 0.943 269 R CB -1.152 29.219 30.300 0.119 0.000 0.846 269 R HN 0.213 nan 8.270 nan 0.000 0.431 270 I N 1.342 121.803 120.570 -0.181 0.000 2.286 270 I HA -0.286 3.883 4.170 -0.001 0.000 0.248 270 I C 1.830 177.721 176.117 -0.375 0.000 1.115 270 I CA 1.518 62.531 61.300 -0.479 0.000 1.392 270 I CB 0.038 37.514 38.000 -0.874 0.000 1.065 270 I HN 0.135 nan 8.210 nan 0.000 0.418 271 K N 0.545 120.793 120.400 -0.253 0.000 2.026 271 K HA -0.263 4.056 4.320 -0.001 0.000 0.208 271 K C 2.200 178.713 176.600 -0.145 0.000 1.048 271 K CA 1.699 57.864 56.287 -0.203 0.000 0.929 271 K CB -0.193 32.255 32.500 -0.088 0.000 0.713 271 K HN 0.266 nan 8.250 nan 0.000 0.439 272 K N 1.184 121.534 120.400 -0.084 0.000 2.057 272 K HA -0.116 4.203 4.320 -0.001 0.000 0.207 272 K C 2.016 178.589 176.600 -0.044 0.000 1.049 272 K CA 1.199 57.458 56.287 -0.048 0.000 0.931 272 K CB -0.005 32.487 32.500 -0.014 0.000 0.714 272 K HN 0.060 nan 8.250 nan 0.000 0.440 273 I N 0.913 121.469 120.570 -0.023 0.000 2.233 273 I HA -0.243 3.926 4.170 -0.001 0.000 0.243 273 I C 2.009 178.098 176.117 -0.047 0.000 1.093 273 I CA 0.995 62.315 61.300 0.032 0.000 1.380 273 I CB -0.100 38.026 38.000 0.209 0.000 1.067 273 I HN 0.157 nan 8.210 nan 0.000 0.413 274 L N 0.260 121.364 121.223 -0.198 0.000 2.395 274 L HA 0.129 4.468 4.340 -0.001 0.000 0.218 274 L C 1.696 178.430 176.870 -0.227 0.000 1.130 274 L CA 0.443 55.092 54.840 -0.318 0.000 0.826 274 L CB -1.073 40.581 42.059 -0.675 0.000 0.941 274 L HN 0.483 nan 8.230 nan 0.000 0.451 275 G N 1.085 109.781 108.800 -0.174 0.000 2.634 275 G HA2 -0.389 3.571 3.960 -0.001 0.000 0.309 275 G HA3 -0.389 3.571 3.960 -0.001 0.000 0.309 275 G C 0.357 175.170 174.900 -0.146 0.000 1.265 275 G CA 0.568 45.591 45.100 -0.127 0.000 0.998 275 G HN 0.306 nan 8.290 nan 0.000 0.551 276 D N 0.948 121.283 120.400 -0.108 0.000 2.352 276 D HA 0.100 4.739 4.640 -0.001 0.000 0.232 276 D C 2.403 178.634 176.300 -0.114 0.000 1.055 276 D CA 0.242 54.180 54.000 -0.104 0.000 0.891 276 D CB -0.011 40.748 40.800 -0.069 0.000 0.897 276 D HN 0.436 nan 8.370 nan 0.000 0.529 277 R N -0.320 120.099 120.500 -0.134 0.000 2.240 277 R HA 0.079 4.419 4.340 -0.001 0.000 0.203 277 R C 0.350 176.557 176.300 -0.155 0.000 1.011 277 R CA -0.078 55.964 56.100 -0.098 0.000 1.007 277 R CB 0.328 30.595 30.300 -0.055 0.000 0.911 277 R HN 0.023 nan 8.270 nan 0.000 0.468 278 L N 2.293 123.347 121.223 -0.281 0.000 2.255 278 L HA 0.365 4.704 4.340 -0.001 0.000 0.289 278 L C -2.470 174.185 176.870 -0.358 0.000 1.046 278 L CA -2.360 52.249 54.840 -0.384 0.000 0.816 278 L CB 1.005 42.730 42.059 -0.555 0.000 1.197 278 L HN -0.203 nan 8.230 nan 0.000 0.427 279 P HA 0.100 nan 4.420 nan 0.000 0.269 279 P C -1.193 175.812 177.300 -0.493 0.000 1.217 279 P CA -0.034 62.719 63.100 -0.578 0.000 0.783 279 P CB 0.435 31.483 31.700 -1.087 0.000 0.898 280 E N 0.718 120.737 120.200 -0.301 0.000 2.166 280 E HA 0.328 4.677 4.350 -0.001 0.000 0.275 280 E C -0.637 175.971 176.600 0.012 0.000 0.941 280 E CA -0.589 55.757 56.400 -0.090 0.000 0.784 280 E CB 0.640 30.333 29.700 -0.011 0.000 1.115 280 E HN 0.270 nan 8.360 nan 0.000 0.399 281 F N 1.530 121.607 119.950 0.212 0.000 2.429 281 F HA 0.074 4.600 4.527 -0.000 0.000 0.348 281 F C 1.461 177.313 175.800 0.085 0.000 1.109 281 F CA -0.380 57.719 58.000 0.166 0.000 1.232 281 F CB 0.722 39.739 39.000 0.028 0.000 1.157 281 F HN 0.295 nan 8.300 nan 0.000 0.564 282 T N 0.243 114.969 114.554 0.286 0.000 2.849 282 T HA 0.264 4.614 4.350 -0.001 0.000 0.284 282 T C -1.998 172.773 174.700 0.118 0.000 1.004 282 T CA -1.742 60.453 62.100 0.158 0.000 1.021 282 T CB 1.388 70.329 68.868 0.123 0.000 1.013 282 T HN 0.271 nan 8.240 nan 0.000 0.527 283 P HA -0.074 nan 4.420 nan 0.000 0.216 283 P C 1.230 178.536 177.300 0.010 0.000 1.150 283 P CA 1.015 64.136 63.100 0.035 0.000 0.837 283 P CB 0.052 31.768 31.700 0.027 0.000 0.786 284 E N -0.249 119.964 120.200 0.021 0.000 2.072 284 E HA -0.170 4.180 4.350 -0.001 0.000 0.191 284 E C 1.904 178.490 176.600 -0.024 0.000 0.985 284 E CA 1.189 57.590 56.400 0.001 0.000 0.801 284 E CB -0.799 28.914 29.700 0.020 0.000 0.750 284 E HN 0.432 nan 8.360 nan 0.000 0.452 285 E N 0.201 120.408 120.200 0.012 0.000 2.106 285 E HA -0.111 4.238 4.350 -0.001 0.000 0.192 285 E C 2.110 178.588 176.600 -0.203 0.000 0.984 285 E CA 0.712 57.098 56.400 -0.024 0.000 0.806 285 E CB -0.157 29.642 29.700 0.165 0.000 0.750 285 E HN 0.262 nan 8.360 nan 0.000 0.458 286 I N 1.490 121.945 120.570 -0.192 0.000 2.208 286 I HA -0.295 3.875 4.170 -0.001 0.000 0.245 286 I C 2.204 178.178 176.117 -0.239 0.000 1.097 286 I CA 1.371 62.484 61.300 -0.311 0.000 1.363 286 I CB -0.315 37.589 38.000 -0.160 0.000 1.051 286 I HN 0.125 nan 8.210 nan 0.000 0.413 287 E N 0.512 120.623 120.200 -0.148 0.000 2.077 287 E HA -0.265 4.084 4.350 -0.001 0.000 0.193 287 E C 2.117 178.630 176.600 -0.146 0.000 0.989 287 E CA 1.216 57.545 56.400 -0.119 0.000 0.800 287 E CB -0.185 29.468 29.700 -0.078 0.000 0.746 287 E HN 0.306 nan 8.360 nan 0.000 0.452 288 L N 0.562 121.681 121.223 -0.173 0.000 2.056 288 L HA -0.133 4.206 4.340 -0.001 0.000 0.207 288 L C 2.174 178.907 176.870 -0.229 0.000 1.078 288 L CA 1.340 56.056 54.840 -0.207 0.000 0.749 288 L CB -0.160 41.740 42.059 -0.265 0.000 0.901 288 L HN -0.056 nan 8.230 nan 0.000 0.433 289 V N -0.576 119.166 119.914 -0.285 0.000 2.379 289 V HA -0.169 3.950 4.120 -0.001 0.000 0.245 289 V C 1.433 177.370 176.094 -0.262 0.000 1.044 289 V CA 0.970 63.085 62.300 -0.308 0.000 1.036 289 V CB -0.682 30.813 31.823 -0.547 0.000 0.664 289 V HN 0.355 nan 8.190 nan 0.000 0.453 290 K N 0.875 121.126 120.400 -0.249 0.000 2.436 290 K HA 0.243 4.562 4.320 -0.001 0.000 0.282 290 K C 0.946 177.474 176.600 -0.120 0.000 1.044 290 K CA 0.846 57.030 56.287 -0.172 0.000 1.028 290 K CB 0.011 32.431 32.500 -0.133 0.000 0.919 290 K HN 0.499 nan 8.250 nan 0.000 0.474 291 G N 2.976 111.713 108.800 -0.104 0.000 2.198 291 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.257 291 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.257 291 G C 0.208 175.056 174.900 -0.086 0.000 1.042 291 G CA 0.551 45.616 45.100 -0.057 0.000 0.791 291 G HN 0.749 nan 8.290 nan 0.000 0.502 292 S N -1.437 114.176 115.700 -0.145 0.000 2.618 292 S HA 0.649 5.118 4.470 -0.001 0.000 0.242 292 S C 0.393 174.958 174.600 -0.059 0.000 0.972 292 S CA 0.518 58.652 58.200 -0.110 0.000 1.004 292 S CB 0.922 64.051 63.200 -0.118 0.000 0.778 292 S HN 1.238 nan 8.310 nan 0.000 0.459 293 S N 0.483 116.108 115.700 -0.124 0.000 2.736 293 S HA 0.336 4.805 4.470 -0.001 0.000 0.285 293 S C -0.165 174.452 174.600 0.029 0.000 1.163 293 S CA -0.619 57.510 58.200 -0.119 0.000 1.025 293 S CB 1.102 64.107 63.200 -0.324 0.000 1.030 293 S HN 0.211 nan 8.310 nan 0.000 0.486 294 D N 2.681 123.092 120.400 0.017 0.000 2.178 294 D HA 0.110 4.750 4.640 -0.001 0.000 0.202 294 D C 0.468 177.000 176.300 0.387 0.000 0.974 294 D CA 1.371 55.489 54.000 0.198 0.000 0.841 294 D CB 0.016 40.959 40.800 0.239 0.000 0.953 294 D HN 0.599 nan 8.370 nan 0.000 0.478 295 F N -2.322 117.816 119.950 0.313 0.000 2.626 295 F HA 0.487 5.014 4.527 -0.001 0.000 0.311 295 F C -1.190 174.898 175.800 0.480 0.000 1.088 295 F CA -1.899 56.360 58.000 0.433 0.000 0.949 295 F CB 0.857 40.111 39.000 0.424 0.000 1.322 295 F HN -0.298 nan 8.300 nan 0.000 0.461 296 F N 2.351 122.670 119.950 0.615 0.000 2.375 296 F HA 0.651 5.178 4.527 -0.001 0.000 0.362 296 F C 0.596 176.727 175.800 0.551 0.000 1.129 296 F CA -0.513 57.754 58.000 0.444 0.000 1.154 296 F CB 0.473 39.621 39.000 0.247 0.000 1.205 296 F HN 0.854 nan 8.300 nan 0.000 0.513 297 G N 6.822 115.827 108.800 0.342 0.000 2.355 297 G HA2 0.435 4.395 3.960 -0.001 0.000 0.276 297 G HA3 0.435 4.395 3.960 -0.001 0.000 0.276 297 G C -1.680 173.443 174.900 0.373 0.000 1.198 297 G CA -0.448 44.926 45.100 0.457 0.000 0.876 297 G HN 0.630 nan 8.290 nan 0.000 0.478 298 L N 2.121 123.651 121.223 0.512 0.000 2.385 298 L HA 0.620 4.960 4.340 -0.001 0.000 0.273 298 L C -1.222 175.830 176.870 0.303 0.000 0.990 298 L CA -0.981 54.156 54.840 0.495 0.000 0.821 298 L CB 2.145 44.569 42.059 0.609 0.000 1.279 298 L HN 0.336 nan 8.230 nan 0.000 0.412 299 N N 2.488 121.312 118.700 0.207 0.000 2.417 299 N HA 0.657 5.397 4.740 -0.001 0.000 0.274 299 N C -1.149 174.396 175.510 0.060 0.000 0.987 299 N CA -0.299 52.789 53.050 0.063 0.000 0.912 299 N CB 1.970 40.488 38.487 0.051 0.000 1.177 299 N HN 0.677 nan 8.380 nan 0.000 0.490 300 T N 1.024 115.517 114.554 -0.101 0.000 2.923 300 T HA 0.527 4.877 4.350 -0.001 0.000 0.311 300 T C -0.848 173.728 174.700 -0.206 0.000 1.183 300 T CA -0.144 61.984 62.100 0.047 0.000 1.020 300 T CB 0.607 69.648 68.868 0.288 0.000 1.165 300 T HN 0.426 nan 8.240 nan 0.000 0.482 301 Y N 1.216 121.757 120.300 0.402 0.000 2.460 301 Y HA 0.436 4.985 4.550 -0.001 0.000 0.276 301 Y C 1.164 177.367 175.900 0.506 0.000 1.119 301 Y CA -0.207 58.143 58.100 0.417 0.000 1.181 301 Y CB 1.255 39.986 38.460 0.450 0.000 1.304 301 Y HN 0.674 nan 8.280 nan 0.000 0.536 302 T N -1.406 113.572 114.554 0.706 0.000 2.648 302 T HA 0.557 4.907 4.350 -0.001 0.000 0.304 302 T C -1.260 173.718 174.700 0.463 0.000 1.312 302 T CA -0.314 62.131 62.100 0.575 0.000 1.023 302 T CB 1.404 70.534 68.868 0.436 0.000 1.612 302 T HN -0.149 nan 8.240 nan 0.000 0.487 303 T N 0.945 115.710 114.554 0.352 0.000 2.900 303 T HA 0.662 5.011 4.350 -0.001 0.000 0.295 303 T C -1.523 173.285 174.700 0.181 0.000 1.044 303 T CA -0.457 61.841 62.100 0.331 0.000 0.995 303 T CB 1.070 70.251 68.868 0.522 0.000 1.072 303 T HN 0.596 nan 8.240 nan 0.000 0.473 304 H N 0.397 119.548 119.070 0.136 0.000 2.768 304 H HA 0.539 5.094 4.556 -0.001 0.000 0.371 304 H C -0.802 174.545 175.328 0.032 0.000 1.151 304 H CA -1.039 55.041 56.048 0.053 0.000 1.165 304 H CB 1.718 31.463 29.762 -0.028 0.000 1.722 304 H HN 0.246 nan 8.280 nan 0.000 0.543 305 L N 2.950 124.274 121.223 0.169 0.000 2.292 305 L HA 0.380 4.719 4.340 -0.001 0.000 0.284 305 L C -0.563 176.358 176.870 0.084 0.000 1.065 305 L CA -0.856 54.064 54.840 0.133 0.000 0.806 305 L CB 1.288 43.474 42.059 0.211 0.000 1.175 305 L HN 0.245 nan 8.230 nan 0.000 0.431 306 V N 3.219 123.176 119.914 0.071 0.000 2.513 306 V HA 0.427 4.546 4.120 -0.001 0.000 0.299 306 V C -0.249 175.863 176.094 0.031 0.000 1.035 306 V CA -0.643 61.671 62.300 0.024 0.000 0.889 306 V CB 1.696 33.523 31.823 0.006 0.000 0.988 306 V HN 0.756 nan 8.190 nan 0.000 0.440 307 Q N 1.580 121.355 119.800 -0.040 0.000 2.413 307 Q HA 0.439 4.779 4.340 -0.001 0.000 0.276 307 Q C -1.102 174.873 176.000 -0.042 0.000 1.099 307 Q CA -0.827 54.941 55.803 -0.059 0.000 0.814 307 Q CB 2.772 31.387 28.738 -0.205 0.000 1.379 307 Q HN 0.845 nan 8.270 nan 0.000 0.436 308 D N -0.740 119.647 120.400 -0.022 0.000 2.383 308 D HA 0.428 5.068 4.640 -0.001 0.000 0.248 308 D C 0.588 176.871 176.300 -0.028 0.000 1.170 308 D CA 1.162 55.153 54.000 -0.014 0.000 0.977 308 D CB 0.730 41.526 40.800 -0.006 0.000 1.120 308 D HN 0.651 nan 8.370 nan 0.000 0.481 309 G N 0.082 108.872 108.800 -0.017 0.000 2.134 309 G HA2 -0.056 3.903 3.960 -0.001 0.000 0.209 309 G HA3 -0.056 3.903 3.960 -0.001 0.000 0.209 309 G C 0.556 175.456 174.900 -0.000 0.000 0.993 309 G CA 0.065 45.151 45.100 -0.023 0.000 0.669 309 G HN 0.762 nan 8.290 nan 0.000 0.519 310 G N -0.140 108.682 108.800 0.037 0.000 2.503 310 G HA2 0.577 4.537 3.960 -0.001 0.000 0.257 310 G HA3 0.577 4.537 3.960 -0.001 0.000 0.257 310 G C 1.072 176.071 174.900 0.166 0.000 1.214 310 G CA 0.874 46.008 45.100 0.057 0.000 0.839 310 G HN 1.305 nan 8.290 nan 0.000 0.559 311 S N -0.556 115.220 115.700 0.128 0.000 2.511 311 S HA 0.076 4.545 4.470 -0.001 0.000 0.214 311 S C 0.385 175.094 174.600 0.183 0.000 0.997 311 S CA -0.015 58.301 58.200 0.194 0.000 0.908 311 S CB 0.397 63.649 63.200 0.086 0.000 0.803 311 S HN 0.477 nan 8.310 nan 0.000 0.504 312 D N 2.337 122.743 120.400 0.011 0.000 2.347 312 D HA 0.214 4.854 4.640 -0.001 0.000 0.235 312 D C 0.786 176.784 176.300 -0.504 0.000 1.149 312 D CA -0.160 53.754 54.000 -0.144 0.000 0.850 312 D CB 1.363 42.104 40.800 -0.098 0.000 1.061 312 D HN 0.381 nan 8.370 nan 0.000 0.487 313 E N 3.221 123.003 120.200 -0.698 0.000 2.153 313 E HA -0.137 4.213 4.350 -0.001 0.000 0.194 313 E C 1.658 177.990 176.600 -0.447 0.000 0.988 313 E CA 0.673 56.386 56.400 -1.146 0.000 0.811 313 E CB 0.193 29.555 29.700 -0.564 0.000 0.746 313 E HN 0.586 nan 8.360 nan 0.000 0.466 314 L N 0.029 121.173 121.223 -0.131 0.000 2.265 314 L HA -0.115 4.224 4.340 -0.001 0.000 0.215 314 L C 2.260 179.205 176.870 0.125 0.000 1.117 314 L CA 0.928 55.814 54.840 0.077 0.000 0.782 314 L CB -0.195 41.808 42.059 -0.094 0.000 0.914 314 L HN 0.181 nan 8.230 nan 0.000 0.441 315 A N -0.829 121.943 122.820 -0.079 0.000 2.308 315 A HA 0.394 4.713 4.320 -0.001 0.000 0.217 315 A C 1.617 179.046 177.584 -0.259 0.000 1.216 315 A CA 0.596 52.623 52.037 -0.016 0.000 0.864 315 A CB 0.003 18.985 19.000 -0.030 0.000 0.902 315 A HN 0.446 nan 8.150 nan 0.000 0.499 316 G N -1.621 106.683 108.800 -0.827 0.000 2.132 316 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.228 316 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.228 316 G C 0.243 174.756 174.900 -0.646 0.000 1.000 316 G CA -0.247 43.945 45.100 -1.514 0.000 0.693 316 G HN 0.906 nan 8.290 nan 0.000 0.515 317 F N -2.981 116.747 119.950 -0.370 0.000 2.983 317 F HA -0.162 4.364 4.527 -0.002 0.000 0.288 317 F C 1.031 176.739 175.800 -0.154 0.000 0.980 317 F CA 1.287 59.160 58.000 -0.211 0.000 0.965 317 F CB -1.960 36.923 39.000 -0.194 0.000 0.967 317 F HN 1.229 nan 8.300 nan 0.000 0.800 318 V N -2.901 117.003 119.914 -0.016 0.000 3.130 318 V HA 0.802 4.921 4.120 -0.001 0.000 0.310 318 V C -0.187 175.883 176.094 -0.040 0.000 1.158 318 V CA -1.641 60.647 62.300 -0.019 0.000 1.029 318 V CB 2.773 34.581 31.823 -0.024 0.000 1.057 318 V HN 0.111 nan 8.190 nan 0.000 0.436 319 K N 1.634 121.997 120.400 -0.061 0.000 2.244 319 K HA 0.744 5.064 4.320 -0.001 0.000 0.260 319 K C -0.628 175.900 176.600 -0.120 0.000 0.951 319 K CA -0.342 55.886 56.287 -0.099 0.000 0.826 319 K CB 2.104 34.526 32.500 -0.130 0.000 1.108 319 K HN 1.082 nan 8.250 nan 0.000 0.433 320 T N -1.199 113.262 114.554 -0.155 0.000 2.893 320 T HA 0.840 5.189 4.350 -0.001 0.000 0.291 320 T C 0.057 174.561 174.700 -0.327 0.000 1.028 320 T CA -0.872 61.100 62.100 -0.214 0.000 0.995 320 T CB 2.089 70.815 68.868 -0.237 0.000 1.051 320 T HN 0.697 nan 8.240 nan 0.000 0.470 321 G N 0.523 109.132 108.800 -0.318 0.000 2.554 321 G HA2 0.524 4.483 3.960 -0.001 0.000 0.306 321 G HA3 0.524 4.483 3.960 -0.001 0.000 0.306 321 G C -1.000 173.816 174.900 -0.140 0.000 1.320 321 G CA -0.692 44.200 45.100 -0.346 0.000 0.800 321 G HN 1.124 nan 8.290 nan 0.000 0.481 322 H N -2.013 117.082 119.070 0.042 0.000 2.549 322 H HA 0.546 5.102 4.556 -0.001 0.000 0.253 322 H C -0.292 175.084 175.328 0.081 0.000 1.170 322 H CA -0.523 55.584 56.048 0.099 0.000 0.943 322 H CB 0.052 29.899 29.762 0.141 0.000 1.849 322 H HN 0.322 nan 8.280 nan 0.000 0.603 323 T N 1.655 116.296 114.554 0.145 0.000 2.815 323 T HA 0.373 4.722 4.350 -0.001 0.000 0.289 323 T C 0.337 175.165 174.700 0.214 0.000 1.000 323 T CA -0.866 61.339 62.100 0.175 0.000 0.958 323 T CB 1.473 70.410 68.868 0.115 0.000 0.944 323 T HN 0.342 nan 8.240 nan 0.000 0.442 324 R N 1.331 121.920 120.500 0.147 0.000 2.863 324 R HA 0.338 4.678 4.340 -0.001 0.000 0.273 324 R C 1.674 177.992 176.300 0.031 0.000 1.057 324 R CA -0.210 55.930 56.100 0.066 0.000 1.191 324 R CB 0.218 30.526 30.300 0.012 0.000 1.104 324 R HN 0.726 nan 8.270 nan 0.000 0.519 325 A N 1.357 124.002 122.820 -0.292 0.000 2.070 325 A HA -0.193 4.127 4.320 -0.001 0.000 0.220 325 A C 1.273 178.816 177.584 -0.067 0.000 1.159 325 A CA 2.005 53.839 52.037 -0.339 0.000 0.656 325 A CB -0.542 18.110 19.000 -0.580 0.000 0.800 325 A HN 0.852 nan 8.150 nan 0.000 0.453 326 D N -3.294 117.080 120.400 -0.044 0.000 2.349 326 D HA 0.324 4.963 4.640 -0.001 0.000 0.215 326 D C 1.183 177.502 176.300 0.033 0.000 1.016 326 D CA 0.996 54.995 54.000 -0.001 0.000 0.870 326 D CB -0.131 40.667 40.800 -0.003 0.000 0.917 326 D HN 0.638 nan 8.370 nan 0.000 0.524 327 G N -0.121 108.713 108.800 0.057 0.000 2.213 327 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.226 327 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.226 327 G C 0.566 175.513 174.900 0.078 0.000 0.992 327 G CA 0.253 45.398 45.100 0.073 0.000 0.632 327 G HN 0.761 nan 8.290 nan 0.000 0.511 328 T N -0.253 114.342 114.554 0.070 0.000 2.868 328 T HA 0.618 4.967 4.350 -0.001 0.000 0.292 328 T C 0.146 174.905 174.700 0.099 0.000 1.028 328 T CA -0.194 61.951 62.100 0.075 0.000 1.059 328 T CB 1.859 70.766 68.868 0.064 0.000 0.991 328 T HN 0.261 nan 8.240 nan 0.000 0.531 329 Q N 1.013 120.874 119.800 0.101 0.000 2.221 329 Q HA 0.394 4.734 4.340 -0.001 0.000 0.242 329 Q C 1.423 177.482 176.000 0.098 0.000 0.940 329 Q CA -0.593 55.283 55.803 0.121 0.000 0.896 329 Q CB 1.714 30.504 28.738 0.086 0.000 1.226 329 Q HN 0.727 nan 8.270 nan 0.000 0.463 330 L N -0.220 121.057 121.223 0.090 0.000 2.056 330 L HA 0.025 4.365 4.340 -0.001 0.000 0.207 330 L C 1.156 178.134 176.870 0.179 0.000 1.078 330 L CA 1.317 56.177 54.840 0.034 0.000 0.749 330 L CB -0.069 41.950 42.059 -0.068 0.000 0.901 330 L HN 0.768 nan 8.230 nan 0.000 0.433 331 G N -2.049 106.833 108.800 0.136 0.000 2.427 331 G HA2 0.178 4.137 3.960 -0.001 0.000 0.306 331 G HA3 0.178 4.137 3.960 -0.001 0.000 0.306 331 G C -1.086 173.862 174.900 0.081 0.000 1.280 331 G CA -0.609 44.577 45.100 0.143 0.000 0.837 331 G HN -0.227 nan 8.290 nan 0.000 0.482 332 T N 0.976 115.579 114.554 0.080 0.000 2.905 332 T HA 0.270 4.619 4.350 -0.001 0.000 0.299 332 T C 0.459 175.239 174.700 0.133 0.000 1.024 332 T CA 0.734 62.880 62.100 0.076 0.000 1.151 332 T CB 0.950 69.835 68.868 0.027 0.000 0.987 332 T HN 0.611 nan 8.240 nan 0.000 0.535 333 Q N 2.933 122.777 119.800 0.074 0.000 2.288 333 Q HA 0.350 4.690 4.340 -0.001 0.000 0.258 333 Q C 0.287 176.315 176.000 0.047 0.000 0.957 333 Q CA -0.258 55.550 55.803 0.008 0.000 0.919 333 Q CB 0.582 29.291 28.738 -0.048 0.000 1.185 333 Q HN 0.782 nan 8.270 nan 0.000 0.408 334 S N 1.887 117.508 115.700 -0.132 0.000 2.694 334 S HA 0.218 4.687 4.470 -0.001 0.000 0.278 334 S C 0.568 174.911 174.600 -0.428 0.000 1.152 334 S CA -0.123 57.737 58.200 -0.567 0.000 1.010 334 S CB 0.834 63.355 63.200 -1.132 0.000 1.104 334 S HN 0.722 nan 8.310 nan 0.000 0.547 335 D N -0.300 119.785 120.400 -0.525 0.000 2.264 335 D HA 0.019 4.658 4.640 -0.001 0.000 0.208 335 D C 0.272 176.409 176.300 -0.273 0.000 0.966 335 D CA 1.006 54.808 54.000 -0.330 0.000 0.864 335 D CB -0.178 40.422 40.800 -0.332 0.000 0.933 335 D HN 0.522 nan 8.370 nan 0.000 0.499 336 M N -0.718 118.644 119.600 -0.398 0.000 2.129 336 M HA 0.303 4.782 4.480 -0.001 0.000 0.348 336 M C 1.455 177.559 176.300 -0.326 0.000 1.116 336 M CA -0.533 54.559 55.300 -0.346 0.000 1.022 336 M CB 2.102 34.366 32.600 -0.560 0.000 1.599 336 M HN -0.067 nan 8.290 nan 0.000 0.449 337 G N 3.938 112.697 108.800 -0.069 0.000 2.505 337 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.220 337 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.220 337 G C 1.094 176.113 174.900 0.198 0.000 1.145 337 G CA 0.787 45.935 45.100 0.082 0.000 0.761 337 G HN 0.982 nan 8.290 nan 0.000 0.571 338 W N -0.382 121.035 121.300 0.195 0.000 2.699 338 W HA 0.368 5.028 4.660 -0.000 0.000 0.249 338 W C 0.297 177.037 176.519 0.367 0.000 1.280 338 W CA -0.408 57.108 57.345 0.284 0.000 1.345 338 W CB -0.632 28.970 29.460 0.236 0.000 1.128 338 W HN 0.031 nan 8.180 nan 0.000 0.642 339 L N 2.914 123.887 121.223 -0.417 0.000 2.276 339 L HA 0.343 4.682 4.340 -0.001 0.000 0.286 339 L C -0.339 176.470 176.870 -0.101 0.000 1.024 339 L CA -0.119 54.477 54.840 -0.406 0.000 0.826 339 L CB 1.103 42.528 42.059 -1.057 0.000 1.211 339 L HN -0.138 nan 8.230 nan 0.000 0.422 340 Q N 2.364 122.244 119.800 0.133 0.000 2.387 340 Q HA 0.393 4.732 4.340 -0.001 0.000 0.273 340 Q C -0.760 175.479 176.000 0.398 0.000 1.089 340 Q CA -0.893 55.023 55.803 0.188 0.000 0.824 340 Q CB 2.596 31.358 28.738 0.041 0.000 1.367 340 Q HN 0.487 nan 8.270 nan 0.000 0.443 341 T N 2.076 116.875 114.554 0.407 0.000 2.799 341 T HA 0.158 4.507 4.350 -0.001 0.000 0.296 341 T C -1.065 173.881 174.700 0.409 0.000 0.947 341 T CA 0.439 62.801 62.100 0.438 0.000 1.141 341 T CB -0.148 68.829 68.868 0.183 0.000 0.891 341 T HN 0.356 nan 8.240 nan 0.000 0.533 342 Y N 2.304 122.768 120.300 0.273 0.000 2.489 342 Y HA 0.441 4.991 4.550 -0.001 0.000 0.339 342 Y C 1.001 176.717 175.900 -0.307 0.000 1.135 342 Y CA -1.085 57.040 58.100 0.042 0.000 1.321 342 Y CB 0.313 38.862 38.460 0.148 0.000 1.098 342 Y HN 0.682 nan 8.280 nan 0.000 0.590 343 G N 3.338 111.647 108.800 -0.818 0.000 2.469 343 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.219 343 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.219 343 G C -0.825 173.467 174.900 -1.013 0.000 1.150 343 G CA 1.009 45.411 45.100 -1.163 0.000 0.763 343 G HN 0.499 nan 8.290 nan 0.000 0.561 344 P HA -0.074 nan 4.420 nan 0.000 0.216 344 P C 2.123 178.457 177.300 -1.611 0.000 1.150 344 P CA 1.728 63.936 63.100 -1.486 0.000 0.843 344 P CB -0.412 30.316 31.700 -1.621 0.000 0.787 345 G N -1.144 107.144 108.800 -0.853 0.000 2.432 345 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.219 345 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.219 345 G C 1.352 176.170 174.900 -0.137 0.000 1.135 345 G CA 0.232 45.290 45.100 -0.070 0.000 0.767 345 G HN 0.168 nan 8.290 nan 0.000 0.550 346 F N 1.609 121.318 119.950 -0.401 0.000 2.134 346 F HA 0.041 4.567 4.527 -0.001 0.000 0.299 346 F C 2.573 178.187 175.800 -0.309 0.000 1.097 346 F CA 1.375 59.223 58.000 -0.253 0.000 1.264 346 F CB -0.428 38.326 39.000 -0.410 0.000 1.001 346 F HN 0.128 nan 8.300 nan 0.000 0.479 347 R N -0.534 119.627 120.500 -0.565 0.000 2.073 347 R HA -0.207 4.132 4.340 -0.001 0.000 0.234 347 R C 2.360 178.394 176.300 -0.444 0.000 1.134 347 R CA 2.138 57.883 56.100 -0.592 0.000 0.952 347 R CB -0.706 29.212 30.300 -0.636 0.000 0.850 347 R HN 0.339 nan 8.270 nan 0.000 0.433 348 W N 0.635 121.597 121.300 -0.563 0.000 2.358 348 W HA -0.154 4.506 4.660 -0.001 0.000 0.303 348 W C 1.998 177.966 176.519 -0.917 0.000 1.208 348 W CA 0.230 57.069 57.345 -0.843 0.000 1.274 348 W CB -1.114 27.518 29.460 -1.379 0.000 1.138 348 W HN 0.223 nan 8.180 nan 0.000 0.515 349 L N 0.424 121.333 121.223 -0.524 0.000 2.046 349 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 349 L C 2.292 179.217 176.870 0.091 0.000 1.077 349 L CA 1.758 56.593 54.840 -0.008 0.000 0.747 349 L CB -1.125 41.143 42.059 0.348 0.000 0.896 349 L HN -0.131 nan 8.230 nan 0.000 0.432 350 L N -0.423 120.756 121.223 -0.073 0.000 2.017 350 L HA -0.231 4.108 4.340 -0.001 0.000 0.208 350 L C 2.380 179.264 176.870 0.023 0.000 1.073 350 L CA 1.383 56.179 54.840 -0.073 0.000 0.745 350 L CB -0.832 41.059 42.059 -0.280 0.000 0.894 350 L HN 0.393 nan 8.230 nan 0.000 0.432 351 N N -0.637 118.068 118.700 0.008 0.000 2.142 351 N HA -0.238 4.502 4.740 -0.001 0.000 0.186 351 N C 1.817 177.405 175.510 0.130 0.000 1.023 351 N CA 1.370 54.479 53.050 0.098 0.000 0.852 351 N CB -0.409 38.117 38.487 0.064 0.000 0.998 351 N HN 0.330 nan 8.380 nan 0.000 0.424 352 Y N 2.059 122.363 120.300 0.006 0.000 2.128 352 Y HA -0.135 4.415 4.550 -0.001 0.000 0.284 352 Y C 2.258 178.154 175.900 -0.007 0.000 1.154 352 Y CA 1.462 59.599 58.100 0.062 0.000 1.149 352 Y CB -0.491 38.126 38.460 0.262 0.000 0.976 352 Y HN -0.045 nan 8.280 nan 0.000 0.505 353 L N -0.883 120.355 121.223 0.024 0.000 2.056 353 L HA -0.237 4.102 4.340 -0.001 0.000 0.207 353 L C 2.612 179.383 176.870 -0.164 0.000 1.078 353 L CA 1.553 56.275 54.840 -0.197 0.000 0.749 353 L CB -0.917 40.961 42.059 -0.302 0.000 0.901 353 L HN 0.559 nan 8.230 nan 0.000 0.433 354 W N 1.589 122.770 121.300 -0.198 0.000 2.355 354 W HA -0.209 4.450 4.660 -0.001 0.000 0.309 354 W C 2.172 178.604 176.519 -0.146 0.000 1.206 354 W CA 1.032 58.301 57.345 -0.126 0.000 1.284 354 W CB 0.105 29.523 29.460 -0.070 0.000 1.145 354 W HN 0.022 nan 8.180 nan 0.000 0.502 355 K N 0.443 120.613 120.400 -0.383 0.000 2.103 355 K HA -0.053 4.266 4.320 -0.001 0.000 0.204 355 K C 2.194 178.474 176.600 -0.533 0.000 1.052 355 K CA 1.369 57.343 56.287 -0.521 0.000 0.945 355 K CB -0.940 31.385 32.500 -0.292 0.000 0.722 355 K HN 0.219 nan 8.250 nan 0.000 0.443 356 A N 0.027 122.451 122.820 -0.660 0.000 1.897 356 A HA -0.106 4.214 4.320 -0.001 0.000 0.215 356 A C 1.291 178.324 177.584 -0.919 0.000 1.181 356 A CA 1.191 52.675 52.037 -0.923 0.000 0.620 356 A CB -0.343 17.772 19.000 -1.475 0.000 0.821 356 A HN 0.270 nan 8.150 nan 0.000 0.443 357 Y N -1.670 118.452 120.300 -0.295 0.000 2.481 357 Y HA 0.258 4.808 4.550 -0.001 0.000 0.247 357 Y C 0.486 176.288 175.900 -0.163 0.000 1.151 357 Y CA -0.698 57.267 58.100 -0.224 0.000 1.238 357 Y CB 0.004 38.211 38.460 -0.423 0.000 1.179 357 Y HN 0.430 nan 8.280 nan 0.000 0.524 358 D N 1.001 121.271 120.400 -0.215 0.000 2.737 358 D HA -0.190 4.449 4.640 -0.001 0.000 0.233 358 D C -0.715 175.655 176.300 0.117 0.000 1.155 358 D CA 0.777 54.571 54.000 -0.343 0.000 0.667 358 D CB -0.436 40.197 40.800 -0.279 0.000 1.060 358 D HN -0.004 nan 8.370 nan 0.000 0.427 359 K N 0.055 120.696 120.400 0.403 0.000 2.422 359 K HA 0.495 4.815 4.320 -0.001 0.000 0.251 359 K C -2.612 174.399 176.600 0.685 0.000 0.933 359 K CA -1.985 54.647 56.287 0.575 0.000 0.798 359 K CB 1.580 34.402 32.500 0.537 0.000 1.238 359 K HN -0.106 nan 8.250 nan 0.000 0.428 360 P HA -0.014 nan 4.420 nan 0.000 0.262 360 P C -0.471 177.092 177.300 0.438 0.000 1.182 360 P CA -0.074 63.217 63.100 0.318 0.000 0.761 360 P CB 0.403 32.279 31.700 0.292 0.000 0.795 361 V N 5.451 125.507 119.914 0.237 0.000 2.465 361 V HA 0.230 4.349 4.120 -0.001 0.000 0.279 361 V C -0.319 175.899 176.094 0.207 0.000 1.045 361 V CA -0.107 62.407 62.300 0.356 0.000 0.938 361 V CB 0.232 32.195 31.823 0.234 0.000 0.986 361 V HN 0.416 nan 8.190 nan 0.000 0.467 362 Y N 2.604 123.140 120.300 0.393 0.000 2.326 362 Y HA 0.440 4.989 4.550 -0.001 0.000 0.331 362 Y C 0.102 176.222 175.900 0.366 0.000 0.962 362 Y CA -0.820 57.451 58.100 0.286 0.000 1.167 362 Y CB 2.027 40.607 38.460 0.199 0.000 1.148 362 Y HN 0.374 nan 8.280 nan 0.000 0.463 363 V N 3.768 123.964 119.914 0.470 0.000 2.352 363 V HA -0.012 4.107 4.120 -0.001 0.000 0.253 363 V C 0.962 177.280 176.094 0.375 0.000 1.083 363 V CA 0.361 62.924 62.300 0.439 0.000 0.993 363 V CB 0.006 32.148 31.823 0.532 0.000 1.111 363 V HN 1.014 nan 8.190 nan 0.000 0.490 364 T N 0.905 115.643 114.554 0.307 0.000 3.118 364 T HA 0.155 4.504 4.350 -0.001 0.000 0.260 364 T C 0.426 175.205 174.700 0.132 0.000 1.139 364 T CA 0.347 62.541 62.100 0.156 0.000 1.085 364 T CB 0.121 69.026 68.868 0.062 0.000 0.934 364 T HN 0.670 nan 8.240 nan 0.000 0.518 365 E N 0.442 120.700 120.200 0.097 0.000 2.397 365 E HA 0.497 4.846 4.350 -0.001 0.000 0.293 365 E C -1.736 174.750 176.600 -0.190 0.000 0.930 365 E CA -0.749 55.678 56.400 0.045 0.000 0.793 365 E CB 1.632 31.289 29.700 -0.071 0.000 1.259 365 E HN 0.186 nan 8.360 nan 0.000 0.406 366 N N 1.354 119.998 118.700 -0.093 0.000 2.600 366 N HA 0.578 5.318 4.740 -0.001 0.000 0.272 366 N C -1.401 174.291 175.510 0.303 0.000 1.095 366 N CA -0.190 52.755 53.050 -0.173 0.000 0.993 366 N CB 1.915 40.324 38.487 -0.129 0.000 1.603 366 N HN 0.612 nan 8.380 nan 0.000 0.526 367 G N 0.867 109.893 108.800 0.378 0.000 2.548 367 G HA2 0.594 4.553 3.960 -0.001 0.000 0.301 367 G HA3 0.594 4.553 3.960 -0.001 0.000 0.301 367 G C -2.224 172.724 174.900 0.080 0.000 1.349 367 G CA -0.616 44.752 45.100 0.446 0.000 0.792 367 G HN 0.388 nan 8.290 nan 0.000 0.481 368 F N 1.287 121.090 119.950 -0.245 0.000 2.588 368 F HA 0.709 5.236 4.527 -0.001 0.000 0.314 368 F C -2.549 172.908 175.800 -0.572 0.000 1.134 368 F CA -2.071 55.538 58.000 -0.652 0.000 0.961 368 F CB 3.406 41.686 39.000 -1.200 0.000 1.239 368 F HN 0.258 nan 8.300 nan 0.000 0.448 369 P HA 0.246 nan 4.420 nan 0.000 0.295 369 P C -0.912 175.779 177.300 -1.014 0.000 1.397 369 P CA -0.236 62.120 63.100 -1.239 0.000 0.903 369 P CB 1.748 32.534 31.700 -1.523 0.000 1.028 370 V N 4.790 124.429 119.914 -0.459 0.000 2.617 370 V HA -0.075 4.044 4.120 -0.001 0.000 0.304 370 V C 1.359 177.322 176.094 -0.220 0.000 1.040 370 V CA 0.249 62.446 62.300 -0.170 0.000 1.149 370 V CB -0.272 31.569 31.823 0.031 0.000 0.914 370 V HN 0.552 nan 8.190 nan 0.000 0.487 371 K N 4.120 124.422 120.400 -0.165 0.000 2.447 371 K HA 0.264 4.583 4.320 -0.001 0.000 0.281 371 K C 1.204 177.763 176.600 -0.069 0.000 1.031 371 K CA 0.865 57.072 56.287 -0.133 0.000 1.019 371 K CB -0.071 32.380 32.500 -0.082 0.000 0.918 371 K HN 1.091 nan 8.250 nan 0.000 0.476 372 G N 3.206 111.966 108.800 -0.066 0.000 2.166 372 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.260 372 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.260 372 G C 0.642 175.535 174.900 -0.013 0.000 0.986 372 G CA 0.717 45.800 45.100 -0.028 0.000 0.683 372 G HN 0.877 nan 8.290 nan 0.000 0.527 373 E N -0.105 120.079 120.200 -0.026 0.000 2.209 373 E HA -0.176 4.173 4.350 -0.001 0.000 0.196 373 E C 2.127 178.748 176.600 0.034 0.000 0.993 373 E CA 1.211 57.613 56.400 0.004 0.000 0.819 373 E CB -0.139 29.555 29.700 -0.009 0.000 0.745 373 E HN 0.567 nan 8.360 nan 0.000 0.477 374 N N 0.622 119.340 118.700 0.029 0.000 2.453 374 N HA -0.124 4.615 4.740 -0.001 0.000 0.183 374 N C 0.746 176.296 175.510 0.066 0.000 1.041 374 N CA 1.205 54.293 53.050 0.063 0.000 0.900 374 N CB 0.163 38.692 38.487 0.069 0.000 0.961 374 N HN 0.138 nan 8.380 nan 0.000 0.443 375 D N -0.543 119.885 120.400 0.046 0.000 2.339 375 D HA 0.075 4.714 4.640 -0.001 0.000 0.217 375 D C -0.084 176.239 176.300 0.038 0.000 1.050 375 D CA 0.144 54.169 54.000 0.041 0.000 0.856 375 D CB 0.551 41.368 40.800 0.029 0.000 0.922 375 D HN 0.314 nan 8.370 nan 0.000 0.518 376 L N 2.736 123.985 121.223 0.043 0.000 2.325 376 L HA 0.323 4.662 4.340 -0.001 0.000 0.279 376 L C -1.977 174.912 176.870 0.032 0.000 1.054 376 L CA -1.758 53.100 54.840 0.031 0.000 0.804 376 L CB 1.181 43.255 42.059 0.025 0.000 1.200 376 L HN -0.238 nan 8.230 nan 0.000 0.436 377 P HA -0.006 nan 4.420 nan 0.000 0.274 377 P C 0.842 178.072 177.300 -0.117 0.000 1.237 377 P CA -0.336 62.747 63.100 -0.029 0.000 0.793 377 P CB 1.605 33.287 31.700 -0.030 0.000 0.977 378 V N 1.706 121.464 119.914 -0.260 0.000 2.317 378 V HA -0.287 3.832 4.120 -0.001 0.000 0.251 378 V C 2.471 178.395 176.094 -0.283 0.000 1.065 378 V CA 2.706 64.672 62.300 -0.558 0.000 1.049 378 V CB -1.117 30.331 31.823 -0.625 0.000 0.651 378 V HN 0.747 nan 8.190 nan 0.000 0.450 379 E N -0.643 119.460 120.200 -0.162 0.000 2.160 379 E HA -0.326 4.023 4.350 -0.001 0.000 0.195 379 E C 1.953 178.512 176.600 -0.068 0.000 0.991 379 E CA 2.111 58.454 56.400 -0.095 0.000 0.810 379 E CB -0.478 29.185 29.700 -0.063 0.000 0.742 379 E HN 0.802 nan 8.360 nan 0.000 0.466 380 Q N 0.222 119.984 119.800 -0.062 0.000 2.259 380 Q HA 0.180 4.520 4.340 -0.001 0.000 0.201 380 Q C 2.305 178.292 176.000 -0.022 0.000 0.938 380 Q CA 0.772 56.556 55.803 -0.031 0.000 0.872 380 Q CB 0.052 28.780 28.738 -0.018 0.000 0.971 380 Q HN 0.389 nan 8.270 nan 0.000 0.494 381 A N 1.238 124.035 122.820 -0.037 0.000 1.940 381 A HA -0.158 4.162 4.320 -0.001 0.000 0.219 381 A C 2.326 179.920 177.584 0.017 0.000 1.176 381 A CA 1.696 53.738 52.037 0.009 0.000 0.631 381 A CB -0.916 18.119 19.000 0.059 0.000 0.814 381 A HN 0.317 nan 8.150 nan 0.000 0.446 382 V N -2.207 117.693 119.914 -0.023 0.000 2.594 382 V HA -0.109 4.011 4.120 -0.001 0.000 0.253 382 V C 0.342 176.451 176.094 0.025 0.000 1.069 382 V CA 1.713 64.017 62.300 0.007 0.000 1.082 382 V CB -0.778 31.035 31.823 -0.017 0.000 0.680 382 V HN 0.405 nan 8.190 nan 0.000 0.469 383 D N 2.800 123.208 120.400 0.014 0.000 2.845 383 D HA 0.122 4.762 4.640 -0.001 0.000 0.235 383 D C 0.026 176.341 176.300 0.026 0.000 1.158 383 D CA 0.176 54.187 54.000 0.018 0.000 0.990 383 D CB 0.026 40.831 40.800 0.008 0.000 1.094 383 D HN 0.760 nan 8.370 nan 0.000 0.486 384 D N -0.197 120.228 120.400 0.043 0.000 2.671 384 D HA -0.033 4.607 4.640 -0.001 0.000 0.228 384 D C 0.998 177.320 176.300 0.036 0.000 1.102 384 D CA -0.255 53.778 54.000 0.055 0.000 1.044 384 D CB 0.122 40.975 40.800 0.089 0.000 1.113 384 D HN -0.126 nan 8.370 nan 0.000 0.480 385 T N 0.404 114.964 114.554 0.010 0.000 2.620 385 T HA -0.227 4.123 4.350 -0.001 0.000 0.267 385 T C 1.064 175.727 174.700 -0.061 0.000 1.044 385 T CA 1.747 63.832 62.100 -0.025 0.000 1.161 385 T CB -0.099 68.756 68.868 -0.022 0.000 0.862 385 T HN 0.325 nan 8.240 nan 0.000 0.438 386 D N 0.204 120.583 120.400 -0.036 0.000 2.178 386 D HA -0.049 4.590 4.640 -0.001 0.000 0.201 386 D C 2.216 178.344 176.300 -0.288 0.000 0.980 386 D CA 0.801 54.727 54.000 -0.123 0.000 0.842 386 D CB -0.293 40.532 40.800 0.043 0.000 0.948 386 D HN 0.344 nan 8.370 nan 0.000 0.472 387 R N 0.511 120.974 120.500 -0.061 0.000 2.090 387 R HA -0.075 4.265 4.340 -0.001 0.000 0.228 387 R C 2.089 178.384 176.300 -0.009 0.000 1.110 387 R CA 0.966 57.056 56.100 -0.017 0.000 0.973 387 R CB 0.120 30.539 30.300 0.199 0.000 0.869 387 R HN 0.194 nan 8.270 nan 0.000 0.440 388 Q N -0.266 119.514 119.800 -0.033 0.000 2.079 388 Q HA -0.090 4.250 4.340 -0.001 0.000 0.200 388 Q C 2.139 177.918 176.000 -0.368 0.000 0.974 388 Q CA 1.611 57.314 55.803 -0.167 0.000 0.840 388 Q CB -0.111 28.515 28.738 -0.188 0.000 0.898 388 Q HN 0.396 nan 8.270 nan 0.000 0.430 389 A N 0.305 122.953 122.820 -0.288 0.000 1.933 389 A HA -0.219 4.100 4.320 -0.001 0.000 0.218 389 A C 1.905 179.326 177.584 -0.270 0.000 1.175 389 A CA 1.273 53.136 52.037 -0.290 0.000 0.628 389 A CB -0.819 18.045 19.000 -0.227 0.000 0.814 389 A HN 0.504 nan 8.150 nan 0.000 0.444 390 Y N -0.997 119.023 120.300 -0.465 0.000 2.114 390 Y HA -0.279 4.270 4.550 -0.001 0.000 0.284 390 Y C 2.201 177.937 175.900 -0.273 0.000 1.143 390 Y CA 2.210 60.020 58.100 -0.482 0.000 1.135 390 Y CB -0.453 37.484 38.460 -0.872 0.000 0.980 390 Y HN 0.358 nan 8.280 nan 0.000 0.499 391 Y N 0.398 120.708 120.300 0.018 0.000 2.274 391 Y HA -0.184 4.365 4.550 -0.001 0.000 0.290 391 Y C 2.760 178.570 175.900 -0.150 0.000 1.145 391 Y CA 1.642 59.760 58.100 0.030 0.000 1.203 391 Y CB -0.632 37.957 38.460 0.214 0.000 0.984 391 Y HN 0.133 nan 8.280 nan 0.000 0.533 392 R N 0.429 120.781 120.500 -0.247 0.000 2.073 392 R HA -0.163 4.176 4.340 -0.001 0.000 0.234 392 R C 1.425 177.588 176.300 -0.229 0.000 1.134 392 R CA 2.042 57.976 56.100 -0.276 0.000 0.952 392 R CB -0.233 29.812 30.300 -0.426 0.000 0.850 392 R HN 0.227 nan 8.270 nan 0.000 0.433 393 D N -0.471 119.794 120.400 -0.225 0.000 2.117 393 D HA -0.151 4.488 4.640 -0.001 0.000 0.198 393 D C 1.744 177.859 176.300 -0.308 0.000 0.982 393 D CA 1.268 55.111 54.000 -0.261 0.000 0.828 393 D CB -0.340 40.302 40.800 -0.264 0.000 0.967 393 D HN 0.290 nan 8.370 nan 0.000 0.464 394 Y N 0.968 121.018 120.300 -0.416 0.000 2.263 394 Y HA -0.106 4.443 4.550 -0.001 0.000 0.292 394 Y C 2.689 178.465 175.900 -0.206 0.000 1.130 394 Y CA 1.345 59.283 58.100 -0.270 0.000 1.179 394 Y CB -0.877 37.298 38.460 -0.475 0.000 0.998 394 Y HN 0.048 nan 8.280 nan 0.000 0.532 395 T N -2.174 112.140 114.554 -0.400 0.000 2.867 395 T HA -0.197 4.152 4.350 -0.001 0.000 0.268 395 T C 1.730 175.945 174.700 -0.808 0.000 1.057 395 T CA 1.357 62.839 62.100 -1.029 0.000 1.136 395 T CB -0.339 67.196 68.868 -2.222 0.000 0.874 395 T HN 0.476 nan 8.240 nan 0.000 0.466 396 E N 1.687 121.575 120.200 -0.520 0.000 2.077 396 E HA -0.087 4.262 4.350 -0.001 0.000 0.193 396 E C 2.449 178.890 176.600 -0.264 0.000 0.989 396 E CA 1.022 57.248 56.400 -0.290 0.000 0.800 396 E CB -0.493 29.068 29.700 -0.231 0.000 0.746 396 E HN 0.616 nan 8.360 nan 0.000 0.452 397 A N 1.132 123.774 122.820 -0.297 0.000 1.902 397 A HA -0.165 4.155 4.320 -0.001 0.000 0.217 397 A C 2.157 179.538 177.584 -0.338 0.000 1.181 397 A CA 1.375 53.212 52.037 -0.333 0.000 0.623 397 A CB -0.693 18.094 19.000 -0.355 0.000 0.818 397 A HN 0.411 nan 8.150 nan 0.000 0.443 398 L N -0.769 120.289 121.223 -0.275 0.000 2.017 398 L HA -0.122 4.218 4.340 -0.001 0.000 0.208 398 L C 2.233 178.980 176.870 -0.206 0.000 1.073 398 L CA 2.132 56.812 54.840 -0.266 0.000 0.745 398 L CB -0.630 41.353 42.059 -0.127 0.000 0.894 398 L HN 0.322 nan 8.230 nan 0.000 0.432 399 L N -0.480 120.652 121.223 -0.152 0.000 2.046 399 L HA -0.238 4.101 4.340 -0.001 0.000 0.208 399 L C 2.523 179.315 176.870 -0.131 0.000 1.077 399 L CA 1.869 56.651 54.840 -0.095 0.000 0.747 399 L CB -0.643 41.416 42.059 -0.000 0.000 0.896 399 L HN 0.470 nan 8.230 nan 0.000 0.432 400 Q N -0.927 118.779 119.800 -0.156 0.000 2.046 400 Q HA -0.145 4.194 4.340 -0.001 0.000 0.200 400 Q C 2.304 178.215 176.000 -0.149 0.000 0.975 400 Q CA 1.536 57.251 55.803 -0.147 0.000 0.836 400 Q CB -0.446 28.189 28.738 -0.172 0.000 0.896 400 Q HN 0.658 nan 8.270 nan 0.000 0.428 401 A N 0.481 123.183 122.820 -0.197 0.000 1.908 401 A HA -0.171 4.149 4.320 -0.001 0.000 0.218 401 A C 2.326 179.824 177.584 -0.144 0.000 1.181 401 A CA 1.665 53.592 52.037 -0.183 0.000 0.627 401 A CB -0.719 18.122 19.000 -0.266 0.000 0.818 401 A HN 0.213 nan 8.150 nan 0.000 0.445 402 V N -0.061 119.763 119.914 -0.151 0.000 2.273 402 V HA -0.163 3.957 4.120 -0.001 0.000 0.242 402 V C 2.957 178.985 176.094 -0.109 0.000 1.035 402 V CA 2.330 64.548 62.300 -0.136 0.000 1.013 402 V CB -1.211 30.532 31.823 -0.135 0.000 0.652 402 V HN 0.808 nan 8.190 nan 0.000 0.452 403 T N -2.324 112.168 114.554 -0.104 0.000 3.023 403 T HA -0.037 4.312 4.350 -0.001 0.000 0.266 403 T C 1.485 176.147 174.700 -0.064 0.000 1.093 403 T CA 1.396 63.447 62.100 -0.082 0.000 1.129 403 T CB -0.024 68.794 68.868 -0.085 0.000 0.899 403 T HN 0.571 nan 8.240 nan 0.000 0.491 404 E N 0.524 120.684 120.200 -0.067 0.000 2.290 404 E HA 0.049 4.399 4.350 -0.001 0.000 0.199 404 E C 1.321 177.902 176.600 -0.032 0.000 0.912 404 E CA 0.460 56.831 56.400 -0.048 0.000 0.924 404 E CB 0.390 30.057 29.700 -0.054 0.000 0.901 404 E HN 0.409 nan 8.360 nan 0.000 0.487 405 D N -0.402 119.975 120.400 -0.039 0.000 2.354 405 D HA 0.064 4.703 4.640 -0.001 0.000 0.209 405 D C 1.102 177.410 176.300 0.013 0.000 1.015 405 D CA 0.840 54.836 54.000 -0.008 0.000 0.867 405 D CB 0.937 41.730 40.800 -0.011 0.000 0.933 405 D HN 0.289 nan 8.370 nan 0.000 0.520 406 G N 0.992 109.778 108.800 -0.023 0.000 2.143 406 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.248 406 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.248 406 G C 0.514 175.359 174.900 -0.092 0.000 0.991 406 G CA 0.199 45.285 45.100 -0.024 0.000 0.689 406 G HN 0.600 nan 8.290 nan 0.000 0.522 407 A N 0.049 122.784 122.820 -0.143 0.000 2.488 407 A HA 0.482 4.801 4.320 -0.001 0.000 0.249 407 A C 0.511 177.719 177.584 -0.627 0.000 1.083 407 A CA 0.462 52.294 52.037 -0.340 0.000 0.768 407 A CB 0.406 19.319 19.000 -0.146 0.000 1.017 407 A HN 0.356 nan 8.150 nan 0.000 0.496 408 D N 2.792 122.381 120.400 -1.352 0.000 2.470 408 D HA 0.334 4.974 4.640 -0.001 0.000 0.226 408 D C -0.720 175.259 176.300 -0.536 0.000 1.196 408 D CA 0.275 53.648 54.000 -1.044 0.000 0.979 408 D CB -0.007 39.740 40.800 -1.753 0.000 1.059 408 D HN 0.115 nan 8.370 nan 0.000 0.515 409 V N 5.010 124.767 119.914 -0.262 0.000 2.448 409 V HA 0.411 4.531 4.120 -0.001 0.000 0.295 409 V C 1.203 177.282 176.094 -0.025 0.000 1.025 409 V CA -0.675 61.575 62.300 -0.083 0.000 0.859 409 V CB 1.865 33.725 31.823 0.062 0.000 0.988 409 V HN 0.370 nan 8.190 nan 0.000 0.431 410 R N 2.507 122.761 120.500 -0.410 0.000 2.476 410 R HA 0.469 4.809 4.340 -0.001 0.000 0.276 410 R C 0.605 176.122 176.300 -1.305 0.000 0.941 410 R CA 0.210 55.892 56.100 -0.696 0.000 1.088 410 R CB 1.491 31.344 30.300 -0.745 0.000 1.216 410 R HN 0.802 nan 8.270 nan 0.000 0.533 411 G N 0.147 108.271 108.800 -1.126 0.000 2.720 411 G HA2 0.407 4.366 3.960 -0.001 0.000 0.295 411 G HA3 0.407 4.366 3.960 -0.001 0.000 0.295 411 G C -2.291 172.490 174.900 -0.197 0.000 1.437 411 G CA -0.411 44.147 45.100 -0.902 0.000 0.886 411 G HN 0.066 nan 8.290 nan 0.000 0.509 412 Y N 0.635 120.720 120.300 -0.359 0.000 2.362 412 Y HA 0.693 5.243 4.550 -0.001 0.000 0.326 412 Y C -1.893 173.825 175.900 -0.304 0.000 1.083 412 Y CA -1.357 56.777 58.100 0.057 0.000 1.073 412 Y CB 1.572 40.318 38.460 0.476 0.000 1.211 412 Y HN 0.443 nan 8.280 nan 0.000 0.433 413 F N 4.459 124.200 119.950 -0.349 0.000 2.477 413 F HA 0.617 5.144 4.527 -0.001 0.000 0.335 413 F C 0.749 176.417 175.800 -0.218 0.000 1.130 413 F CA -0.973 56.891 58.000 -0.228 0.000 0.948 413 F CB 2.023 40.957 39.000 -0.109 0.000 1.154 413 F HN 0.695 nan 8.300 nan 0.000 0.439 414 G N 2.495 111.359 108.800 0.107 0.000 2.432 414 G HA2 0.114 4.073 3.960 -0.001 0.000 0.257 414 G HA3 0.114 4.073 3.960 -0.001 0.000 0.257 414 G C -1.540 173.762 174.900 0.669 0.000 1.238 414 G CA -0.378 44.986 45.100 0.439 0.000 0.838 414 G HN 0.738 nan 8.290 nan 0.000 0.547 415 W N 3.175 124.760 121.300 0.474 0.000 2.318 415 W HA 0.600 5.259 4.660 -0.001 0.000 0.315 415 W C -0.619 176.173 176.519 0.455 0.000 1.033 415 W CA -0.804 56.764 57.345 0.372 0.000 1.275 415 W CB 1.696 31.305 29.460 0.249 0.000 1.250 415 W HN 0.549 nan 8.180 nan 0.000 0.421 416 S N 3.753 119.433 115.700 -0.034 0.000 2.732 416 S HA 0.330 4.800 4.470 -0.001 0.000 0.293 416 S C 0.324 174.835 174.600 -0.147 0.000 1.159 416 S CA -0.619 57.367 58.200 -0.357 0.000 0.847 416 S CB 1.384 63.849 63.200 -1.224 0.000 1.169 416 S HN 0.523 nan 8.310 nan 0.000 0.501 417 L N 1.713 122.834 121.223 -0.170 0.000 2.017 417 L HA 0.355 4.694 4.340 -0.001 0.000 0.208 417 L C -0.100 176.656 176.870 -0.189 0.000 1.073 417 L CA 1.923 56.599 54.840 -0.272 0.000 0.745 417 L CB -0.444 41.571 42.059 -0.074 0.000 0.894 417 L HN 0.619 nan 8.230 nan 0.000 0.432 418 L N -0.999 120.133 121.223 -0.151 0.000 2.333 418 L HA 0.405 4.745 4.340 -0.001 0.000 0.263 418 L C -0.694 176.126 176.870 -0.083 0.000 1.014 418 L CA -1.249 53.530 54.840 -0.102 0.000 0.820 418 L CB 1.259 43.270 42.059 -0.081 0.000 1.352 418 L HN -0.211 nan 8.230 nan 0.000 0.421 419 D N 1.665 122.033 120.400 -0.054 0.000 2.414 419 D HA 0.258 4.897 4.640 -0.001 0.000 0.242 419 D C -0.562 175.820 176.300 0.136 0.000 1.129 419 D CA 0.467 54.481 54.000 0.024 0.000 0.885 419 D CB 0.836 41.605 40.800 -0.052 0.000 1.198 419 D HN 0.651 nan 8.370 nan 0.000 0.437 420 N N -0.347 118.463 118.700 0.184 0.000 3.439 420 N HA 0.252 4.992 4.740 -0.001 0.000 0.313 420 N C -1.275 174.268 175.510 0.054 0.000 1.598 420 N CA -0.881 52.295 53.050 0.209 0.000 0.830 420 N CB 0.147 38.638 38.487 0.006 0.000 1.849 420 N HN 0.186 nan 8.380 nan 0.000 0.598 421 F N 1.199 120.935 119.950 -0.356 0.000 2.533 421 F HA 0.261 4.787 4.527 -0.001 0.000 0.378 421 F C 0.241 175.615 175.800 -0.710 0.000 1.070 421 F CA -0.139 57.321 58.000 -0.900 0.000 1.172 421 F CB 0.395 38.862 39.000 -0.888 0.000 1.085 421 F HN 0.320 nan 8.300 nan 0.000 0.552 422 E N 7.449 127.017 120.200 -1.053 0.000 2.462 422 E HA 0.043 4.393 4.350 -0.001 0.000 0.255 422 E C -0.015 176.152 176.600 -0.722 0.000 1.311 422 E CA -0.057 55.938 56.400 -0.675 0.000 1.629 422 E CB -0.403 29.220 29.700 -0.128 0.000 1.510 422 E HN 0.877 nan 8.360 nan 0.000 0.438 423 W N 0.927 121.493 121.300 -1.222 0.000 2.259 423 W HA -0.453 4.206 4.660 -0.001 0.000 0.293 423 W C 1.907 178.198 176.519 -0.380 0.000 1.351 423 W CA 0.892 57.678 57.345 -0.931 0.000 1.295 423 W CB -1.569 27.421 29.460 -0.782 0.000 0.892 423 W HN 0.343 nan 8.180 nan 0.000 0.520 424 A N 0.073 123.150 122.820 0.428 0.000 2.125 424 A HA -0.138 4.181 4.320 -0.001 0.000 0.219 424 A C 1.606 179.357 177.584 0.279 0.000 1.156 424 A CA 1.951 54.298 52.037 0.518 0.000 0.671 424 A CB -0.566 18.893 19.000 0.765 0.000 0.794 424 A HN 0.487 nan 8.150 nan 0.000 0.459 425 E N -0.754 119.541 120.200 0.158 0.000 2.478 425 E HA 0.231 4.580 4.350 -0.001 0.000 0.194 425 E C 1.443 178.015 176.600 -0.046 0.000 1.045 425 E CA 0.573 57.027 56.400 0.090 0.000 0.868 425 E CB -0.235 29.540 29.700 0.126 0.000 0.885 425 E HN 0.638 nan 8.360 nan 0.000 0.505 426 G N 1.378 110.024 108.800 -0.256 0.000 2.547 426 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.271 426 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.271 426 G C 0.278 174.899 174.900 -0.464 0.000 1.209 426 G CA 0.379 45.289 45.100 -0.317 0.000 0.959 426 G HN 0.323 nan 8.290 nan 0.000 0.563 427 Y N 1.684 121.971 120.300 -0.022 0.000 2.468 427 Y HA 0.288 4.837 4.550 -0.001 0.000 0.268 427 Y C 2.538 178.454 175.900 0.027 0.000 1.177 427 Y CA 0.878 58.952 58.100 -0.043 0.000 1.265 427 Y CB 0.334 38.676 38.460 -0.197 0.000 1.103 427 Y HN 0.435 nan 8.280 nan 0.000 0.522 428 K N -0.129 120.338 120.400 0.111 0.000 2.148 428 K HA -0.013 4.306 4.320 -0.001 0.000 0.204 428 K C 0.251 176.880 176.600 0.047 0.000 1.050 428 K CA 0.650 56.989 56.287 0.088 0.000 0.942 428 K CB 0.058 32.598 32.500 0.067 0.000 0.724 428 K HN -0.048 nan 8.250 nan 0.000 0.446 429 V N 2.911 122.840 119.914 0.025 0.000 2.432 429 V HA 0.158 4.277 4.120 -0.001 0.000 0.275 429 V C -0.013 176.079 176.094 -0.003 0.000 1.043 429 V CA -0.667 61.614 62.300 -0.030 0.000 0.925 429 V CB 1.255 33.079 31.823 0.001 0.000 0.985 429 V HN 0.166 nan 8.190 nan 0.000 0.466 430 R N 4.236 124.679 120.500 -0.095 0.000 2.246 430 R HA 0.381 4.720 4.340 -0.001 0.000 0.332 430 R C -0.457 175.764 176.300 -0.133 0.000 0.974 430 R CA -0.252 55.826 56.100 -0.037 0.000 0.837 430 R CB 0.987 31.276 30.300 -0.019 0.000 1.145 430 R HN 0.654 nan 8.270 nan 0.000 0.467 431 F N -0.019 119.930 119.950 -0.001 0.000 2.704 431 F HA 0.228 4.755 4.527 -0.001 0.000 0.304 431 F C 1.674 177.483 175.800 0.015 0.000 1.094 431 F CA -0.218 57.797 58.000 0.024 0.000 1.275 431 F CB 0.681 39.733 39.000 0.086 0.000 1.073 431 F HN 0.578 nan 8.300 nan 0.000 0.586 432 G N 0.168 109.050 108.800 0.135 0.000 2.569 432 G HA2 0.340 4.300 3.960 -0.001 0.000 0.249 432 G HA3 0.340 4.300 3.960 -0.001 0.000 0.249 432 G C 0.869 175.830 174.900 0.101 0.000 1.216 432 G CA 0.097 45.233 45.100 0.061 0.000 0.845 432 G HN 0.128 nan 8.290 nan 0.000 0.568 433 V N -1.604 118.335 119.914 0.040 0.000 3.647 433 V HA 0.314 4.434 4.120 -0.001 0.000 0.279 433 V C 0.608 176.718 176.094 0.026 0.000 1.314 433 V CA 0.413 62.743 62.300 0.051 0.000 1.125 433 V CB -0.535 31.253 31.823 -0.058 0.000 0.907 433 V HN 0.443 nan 8.190 nan 0.000 0.434 434 T N 1.784 116.355 114.554 0.028 0.000 2.840 434 T HA 0.371 4.720 4.350 -0.001 0.000 0.287 434 T C -0.737 173.989 174.700 0.043 0.000 0.991 434 T CA -0.137 62.005 62.100 0.070 0.000 0.964 434 T CB 1.366 70.270 68.868 0.060 0.000 0.954 434 T HN 0.518 nan 8.240 nan 0.000 0.438 435 H N 2.798 121.852 119.070 -0.026 0.000 2.652 435 H HA 0.503 5.058 4.556 -0.001 0.000 0.349 435 H C -1.212 174.037 175.328 -0.131 0.000 1.099 435 H CA -0.055 55.951 56.048 -0.070 0.000 1.417 435 H CB 0.763 30.491 29.762 -0.055 0.000 1.457 435 H HN 0.315 nan 8.280 nan 0.000 0.568 436 V N 5.703 125.145 119.914 -0.787 0.000 2.531 436 V HA 0.056 4.176 4.120 -0.001 0.000 0.301 436 V C -0.028 175.512 176.094 -0.924 0.000 1.034 436 V CA -0.953 60.960 62.300 -0.645 0.000 0.865 436 V CB 1.750 33.222 31.823 -0.586 0.000 0.995 436 V HN 0.783 nan 8.190 nan 0.000 0.424 437 D N 3.386 123.539 120.400 -0.412 0.000 2.347 437 D HA 0.182 4.821 4.640 -0.001 0.000 0.235 437 D C 0.160 176.288 176.300 -0.287 0.000 1.149 437 D CA -0.210 53.644 54.000 -0.244 0.000 0.850 437 D CB 1.160 41.959 40.800 -0.003 0.000 1.061 437 D HN 0.509 nan 8.370 nan 0.000 0.487 438 Y N 2.156 122.386 120.300 -0.116 0.000 2.632 438 Y HA 0.000 4.550 4.550 -0.001 0.000 0.301 438 Y C 1.955 177.784 175.900 -0.118 0.000 1.172 438 Y CA 0.441 58.447 58.100 -0.157 0.000 1.328 438 Y CB 0.138 38.444 38.460 -0.256 0.000 1.016 438 Y HN 0.514 nan 8.280 nan 0.000 0.529 439 E N -1.231 118.988 120.200 0.031 0.000 2.307 439 E HA -0.034 4.316 4.350 -0.001 0.000 0.195 439 E C 1.649 178.246 176.600 -0.004 0.000 0.975 439 E CA 1.259 57.667 56.400 0.012 0.000 0.878 439 E CB 0.264 29.971 29.700 0.012 0.000 0.845 439 E HN 0.466 nan 8.360 nan 0.000 0.488 440 T N -3.156 111.388 114.554 -0.016 0.000 2.975 440 T HA 0.049 4.399 4.350 -0.001 0.000 0.261 440 T C 0.768 175.448 174.700 -0.033 0.000 0.984 440 T CA -0.289 61.797 62.100 -0.023 0.000 0.911 440 T CB 0.679 69.534 68.868 -0.022 0.000 1.127 440 T HN -0.177 nan 8.240 nan 0.000 0.514 441 Q N 0.211 119.983 119.800 -0.047 0.000 2.416 441 Q HA -0.159 4.180 4.340 -0.001 0.000 0.235 441 Q C 0.032 175.989 176.000 -0.073 0.000 0.773 441 Q CA 0.951 56.719 55.803 -0.059 0.000 1.286 441 Q CB -1.717 27.001 28.738 -0.034 0.000 1.556 441 Q HN 0.789 nan 8.270 nan 0.000 0.650 442 K N 1.229 121.592 120.400 -0.062 0.000 2.412 442 K HA 0.229 4.549 4.320 -0.001 0.000 0.281 442 K C -0.203 176.370 176.600 -0.044 0.000 1.027 442 K CA -0.047 56.211 56.287 -0.047 0.000 0.989 442 K CB 0.513 32.998 32.500 -0.025 0.000 0.935 442 K HN -0.106 nan 8.250 nan 0.000 0.475 443 R N 1.843 122.316 120.500 -0.046 0.000 2.312 443 R HA 0.299 4.638 4.340 -0.001 0.000 0.311 443 R C -1.007 175.296 176.300 0.006 0.000 1.004 443 R CA -0.187 55.893 56.100 -0.034 0.000 0.902 443 R CB 1.952 32.209 30.300 -0.071 0.000 1.073 443 R HN 0.517 nan 8.270 nan 0.000 0.457 444 T N 5.432 120.021 114.554 0.058 0.000 2.965 444 T HA 0.342 4.691 4.350 -0.001 0.000 0.306 444 T C -2.606 172.150 174.700 0.094 0.000 0.991 444 T CA -1.554 60.581 62.100 0.057 0.000 1.001 444 T CB 1.777 70.660 68.868 0.024 0.000 0.984 444 T HN 0.259 nan 8.240 nan 0.000 0.446 445 P HA 0.141 nan 4.420 nan 0.000 0.264 445 P C -0.144 177.225 177.300 0.114 0.000 1.193 445 P CA -0.098 63.111 63.100 0.181 0.000 0.763 445 P CB 0.553 32.414 31.700 0.269 0.000 0.810 446 K N 2.373 122.834 120.400 0.102 0.000 2.090 446 K HA 0.240 4.559 4.320 -0.001 0.000 0.249 446 K C 1.274 177.922 176.600 0.079 0.000 0.995 446 K CA -0.662 55.676 56.287 0.084 0.000 0.914 446 K CB 0.816 33.375 32.500 0.098 0.000 1.057 446 K HN 0.253 nan 8.250 nan 0.000 0.462 447 K N 0.536 120.983 120.400 0.078 0.000 2.209 447 K HA -0.154 4.166 4.320 -0.001 0.000 0.204 447 K C 1.991 178.667 176.600 0.125 0.000 1.048 447 K CA 1.732 58.072 56.287 0.089 0.000 0.940 447 K CB -0.086 32.458 32.500 0.072 0.000 0.729 447 K HN 0.624 nan 8.250 nan 0.000 0.451 448 S N 0.845 116.629 115.700 0.140 0.000 2.419 448 S HA -0.129 4.340 4.470 -0.001 0.000 0.233 448 S C 2.217 176.925 174.600 0.179 0.000 1.016 448 S CA 0.930 59.260 58.200 0.216 0.000 0.974 448 S CB -0.223 63.154 63.200 0.294 0.000 0.786 448 S HN 0.308 nan 8.310 nan 0.000 0.492 449 A N 2.073 124.921 122.820 0.046 0.000 1.898 449 A HA -0.096 4.224 4.320 -0.001 0.000 0.216 449 A C 2.281 179.824 177.584 -0.069 0.000 1.181 449 A CA 1.553 53.498 52.037 -0.153 0.000 0.620 449 A CB -0.707 18.002 19.000 -0.486 0.000 0.819 449 A HN 0.508 nan 8.150 nan 0.000 0.442 450 E N -0.613 119.605 120.200 0.029 0.000 2.072 450 E HA -0.187 4.163 4.350 -0.001 0.000 0.191 450 E C 1.777 178.430 176.600 0.088 0.000 0.985 450 E CA 1.285 57.729 56.400 0.073 0.000 0.801 450 E CB -0.391 29.367 29.700 0.097 0.000 0.750 450 E HN 0.546 nan 8.360 nan 0.000 0.452 451 F N 1.333 121.294 119.950 0.018 0.000 2.069 451 F HA -0.182 4.345 4.527 -0.001 0.000 0.298 451 F C 2.255 178.055 175.800 0.000 0.000 1.113 451 F CA 1.438 59.452 58.000 0.023 0.000 1.214 451 F CB -0.457 38.563 39.000 0.032 0.000 0.978 451 F HN -0.023 nan 8.300 nan 0.000 0.474 452 L N -0.588 120.588 121.223 -0.078 0.000 2.046 452 L HA -0.237 4.102 4.340 -0.001 0.000 0.208 452 L C 2.572 179.224 176.870 -0.363 0.000 1.077 452 L CA 1.489 56.187 54.840 -0.237 0.000 0.747 452 L CB -0.918 41.131 42.059 -0.017 0.000 0.896 452 L HN 0.125 nan 8.230 nan 0.000 0.432 453 S N -0.518 115.095 115.700 -0.145 0.000 2.359 453 S HA -0.244 4.226 4.470 -0.001 0.000 0.224 453 S C 2.036 176.556 174.600 -0.133 0.000 1.035 453 S CA 1.552 59.730 58.200 -0.037 0.000 1.018 453 S CB -0.292 63.025 63.200 0.195 0.000 0.876 453 S HN 0.347 nan 8.310 nan 0.000 0.448 454 R N -0.587 119.822 120.500 -0.150 0.000 2.075 454 R HA -0.119 4.221 4.340 -0.001 0.000 0.232 454 R C 2.133 178.262 176.300 -0.285 0.000 1.126 454 R CA 1.371 57.366 56.100 -0.175 0.000 0.963 454 R CB -0.369 29.853 30.300 -0.130 0.000 0.858 454 R HN 0.518 nan 8.270 nan 0.000 0.435 455 W N 0.253 121.174 121.300 -0.631 0.000 2.355 455 W HA -0.150 4.510 4.660 -0.001 0.000 0.309 455 W C 1.473 177.657 176.519 -0.557 0.000 1.206 455 W CA 1.476 58.423 57.345 -0.664 0.000 1.284 455 W CB -0.349 28.421 29.460 -1.149 0.000 1.145 455 W HN 0.031 nan 8.180 nan 0.000 0.502 456 F N 0.872 120.591 119.950 -0.384 0.000 2.234 456 F HA -0.108 4.418 4.527 -0.001 0.000 0.299 456 F C 2.342 177.878 175.800 -0.440 0.000 1.087 456 F CA 1.824 59.498 58.000 -0.543 0.000 1.340 456 F CB -1.045 37.216 39.000 -1.231 0.000 1.031 456 F HN -0.204 nan 8.300 nan 0.000 0.500 457 K N 1.037 121.318 120.400 -0.199 0.000 2.097 457 K HA -0.158 4.161 4.320 -0.001 0.000 0.206 457 K C 1.520 177.970 176.600 -0.249 0.000 1.049 457 K CA 1.710 57.922 56.287 -0.124 0.000 0.933 457 K CB -0.334 32.122 32.500 -0.074 0.000 0.717 457 K HN 0.298 nan 8.250 nan 0.000 0.442 458 E N -1.223 118.721 120.200 -0.426 0.000 2.442 458 E HA -0.024 4.325 4.350 -0.001 0.000 0.195 458 E C 0.650 176.675 176.600 -0.959 0.000 1.030 458 E CA 0.337 56.362 56.400 -0.625 0.000 0.869 458 E CB 0.191 29.476 29.700 -0.691 0.000 0.857 458 E HN 0.421 nan 8.360 nan 0.000 0.505 459 H N -0.579 118.037 119.070 -0.757 0.000 2.674 459 H HA 0.300 4.855 4.556 -0.001 0.000 0.274 459 H C -0.044 174.965 175.328 -0.532 0.000 1.121 459 H CA 0.056 55.592 56.048 -0.854 0.000 1.132 459 H CB 0.981 29.695 29.762 -1.748 0.000 1.606 459 H HN 0.025 nan 8.280 nan 0.000 0.558 460 I N 2.036 122.455 120.570 -0.252 0.000 2.406 460 I HA 0.069 4.239 4.170 -0.001 0.000 0.290 460 I C 0.264 176.330 176.117 -0.085 0.000 0.999 460 I CA -0.821 60.422 61.300 -0.094 0.000 1.124 460 I CB 2.172 40.214 38.000 0.070 0.000 1.289 460 I HN -0.130 nan 8.210 nan 0.000 0.441 461 E N 4.970 125.132 120.200 -0.063 0.000 2.608 461 E HA -0.075 4.275 4.350 -0.001 0.000 0.259 461 E C -0.150 176.434 176.600 -0.027 0.000 0.951 461 E CA 0.591 56.959 56.400 -0.053 0.000 0.945 461 E CB 0.637 30.320 29.700 -0.029 0.000 0.916 461 E HN 0.520 nan 8.360 nan 0.000 0.477 462 E N 0.000 120.175 120.200 -0.042 0.000 2.725 462 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 462 E CA 0.000 56.385 56.400 -0.024 0.000 0.976 462 E CB 0.000 29.675 29.700 -0.042 0.000 0.812 462 E HN 0.000 nan 8.360 nan 0.000 0.440