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 2o2d_1_A DATA FIRST_RESID 39 DATA SEQUENCE LKGVGADADT TLTSCASWTQ LQKLYEQYGD EPIKKHFETD SERGQRYSVK DATA SEQUENCE VSLGSKDENF LFLDYSKSHI NDEIKCALLR LAEERGIRQF VQSVFRGERV DATA SEQUENCE NTTENRPVLH IALRNRSNRP IYVDGKDVMP AVNKVLDQMR SFSEKVRTGE DATA SEQUENCE WKGHTGKAIR HVVNIGIGGS DLGPVMATEA LKPFSQRDLS LHFVSNVDGT DATA SEQUENCE HIAEVLKSID IEATLFIVAS KTFTTQETIT NALSARRALL DYLRSRGIDE DATA SEQUENCE KGSVAKHFVA LSTNNQKVKE FGIDEENMFQ FWDWVGGRYS MWSAIGLPIM DATA SEQUENCE ISIGYENFVE LLTGAHVIDE HFANAPPEQN VPLLLALVGV WYINFFGAVT DATA SEQUENCE HAILPYDQYL WRLPAYLQQL DMESNGKYVT RSGKTVSTLT GPIIFGEAGT DATA SEQUENCE NGQHAFYQLI HQGTNLIPCD FIGAIQSQNK IGDHHKIFMS NFFAQTEALM DATA SEQUENCE IGKSPSEVRR ELEAAGERSA EKINALLPHK TFIGGRPSNT LLIKSLTPRA DATA SEQUENCE LGAIIAMYEH KVLVQGAIWG IDSYDQWGVE LGKVLAKSIL PQLRPGMRVN DATA SEQUENCE NHDSSTNGLI NMFNELSH 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 39 L HA 0.000 nan 4.340 nan 0.000 0.249 39 L C 0.000 176.755 176.870 -0.192 0.000 1.165 39 L CA 0.000 54.712 54.840 -0.214 0.000 0.813 39 L CB 0.000 41.909 42.059 -0.250 0.000 0.961 40 K N -1.305 119.019 120.400 -0.127 0.000 2.432 40 K HA 0.172 4.490 4.320 -0.002 0.000 0.196 40 K C 1.479 178.017 176.600 -0.102 0.000 1.038 40 K CA 1.106 57.331 56.287 -0.103 0.000 0.986 40 K CB -0.052 32.405 32.500 -0.072 0.000 0.782 40 K HN 0.262 nan 8.250 nan 0.000 0.485 41 G N 1.156 109.887 108.800 -0.114 0.000 2.813 41 G HA2 -0.030 3.928 3.960 -0.002 0.000 0.209 41 G HA3 -0.030 3.928 3.960 -0.002 0.000 0.209 41 G C 1.323 176.152 174.900 -0.118 0.000 1.150 41 G CA -0.034 45.009 45.100 -0.094 0.000 0.785 41 G HN 0.150 nan 8.290 nan 0.000 0.535 42 V N 0.500 120.300 119.914 -0.189 0.000 2.649 42 V HA 0.235 4.353 4.120 -0.002 0.000 0.248 42 V C 2.253 178.270 176.094 -0.129 0.000 1.054 42 V CA 1.084 63.258 62.300 -0.210 0.000 1.073 42 V CB -0.778 30.824 31.823 -0.367 0.000 0.699 42 V HN 0.612 nan 8.190 nan 0.000 0.463 43 G N 0.478 109.209 108.800 -0.116 0.000 2.221 43 G HA2 -0.104 3.854 3.960 -0.002 0.000 0.265 43 G HA3 -0.104 3.854 3.960 -0.002 0.000 0.265 43 G C 0.111 174.966 174.900 -0.075 0.000 1.041 43 G CA 0.448 45.498 45.100 -0.082 0.000 0.807 43 G HN 1.084 nan 8.290 nan 0.000 0.502 44 A N -0.690 122.077 122.820 -0.088 0.000 2.322 44 A HA 0.747 5.066 4.320 -0.002 0.000 0.327 44 A C 0.039 177.580 177.584 -0.071 0.000 1.134 44 A CA -0.503 51.490 52.037 -0.073 0.000 0.831 44 A CB 1.003 19.958 19.000 -0.075 0.000 1.288 44 A HN 0.178 nan 8.150 nan 0.000 0.472 45 D N 0.955 121.321 120.400 -0.057 0.000 2.362 45 D HA 0.431 5.069 4.640 -0.002 0.000 0.242 45 D C 0.512 176.776 176.300 -0.060 0.000 1.132 45 D CA 0.581 54.549 54.000 -0.053 0.000 0.907 45 D CB 1.191 41.966 40.800 -0.042 0.000 1.195 45 D HN 0.687 nan 8.370 nan 0.000 0.429 46 A N 1.426 124.210 122.820 -0.060 0.000 2.440 46 A HA 0.109 4.428 4.320 -0.002 0.000 0.251 46 A C 0.186 177.732 177.584 -0.063 0.000 1.089 46 A CA -0.304 51.693 52.037 -0.067 0.000 0.779 46 A CB 0.208 19.169 19.000 -0.065 0.000 1.022 46 A HN 0.482 nan 8.150 nan 0.000 0.492 47 D N 1.171 121.528 120.400 -0.071 0.000 2.351 47 D HA 0.296 4.934 4.640 -0.002 0.000 0.251 47 D C 1.273 177.518 176.300 -0.091 0.000 1.137 47 D CA 0.871 54.827 54.000 -0.074 0.000 0.879 47 D CB 0.840 41.594 40.800 -0.077 0.000 1.181 47 D HN 0.484 nan 8.370 nan 0.000 0.448 48 T N -1.338 113.168 114.554 -0.079 0.000 2.985 48 T HA -0.018 4.330 4.350 -0.002 0.000 0.254 48 T C 1.759 176.404 174.700 -0.092 0.000 1.021 48 T CA 0.472 62.523 62.100 -0.082 0.000 0.957 48 T CB -0.388 68.450 68.868 -0.050 0.000 1.047 48 T HN 0.432 nan 8.240 nan 0.000 0.511 49 T N 1.066 115.568 114.554 -0.087 0.000 2.803 49 T HA -0.067 4.281 4.350 -0.002 0.000 0.269 49 T C 1.677 176.308 174.700 -0.115 0.000 1.052 49 T CA 1.154 63.207 62.100 -0.078 0.000 1.136 49 T CB -0.519 68.313 68.868 -0.061 0.000 0.864 49 T HN 0.254 nan 8.240 nan 0.000 0.467 50 L N 1.972 123.072 121.223 -0.205 0.000 2.168 50 L HA 0.210 4.548 4.340 -0.002 0.000 0.203 50 L C 2.689 179.237 176.870 -0.536 0.000 1.078 50 L CA 2.036 56.661 54.840 -0.360 0.000 0.780 50 L CB -0.935 40.829 42.059 -0.492 0.000 0.939 50 L HN 0.518 nan 8.230 nan 0.000 0.451 51 T N -4.304 109.959 114.554 -0.485 0.000 3.035 51 T HA -0.026 4.323 4.350 -0.002 0.000 0.268 51 T C 1.655 176.322 174.700 -0.055 0.000 1.109 51 T CA 1.178 63.047 62.100 -0.385 0.000 1.119 51 T CB -0.433 68.309 68.868 -0.211 0.000 0.900 51 T HN 0.246 nan 8.240 nan 0.000 0.503 52 S N 0.048 115.719 115.700 -0.049 0.000 2.575 52 S HA 0.228 4.696 4.470 -0.002 0.000 0.215 52 S C 0.943 175.581 174.600 0.064 0.000 0.966 52 S CA -0.533 57.682 58.200 0.024 0.000 0.911 52 S CB -0.481 62.719 63.200 0.000 0.000 0.780 52 S HN 0.582 nan 8.310 nan 0.000 0.514 53 C N 2.718 122.066 119.300 0.080 0.000 2.634 53 C HA 0.325 4.783 4.460 -0.002 0.000 0.418 53 C C 2.135 177.237 174.990 0.186 0.000 1.373 53 C CA -0.242 58.853 59.018 0.129 0.000 1.756 53 C CB -0.118 27.724 27.740 0.169 0.000 2.589 53 C HN 0.616 nan 8.230 nan 0.000 0.602 54 A N 3.336 126.236 122.820 0.132 0.000 1.940 54 A HA -0.148 4.170 4.320 -0.002 0.000 0.219 54 A C 2.244 179.915 177.584 0.146 0.000 1.176 54 A CA 2.354 54.463 52.037 0.120 0.000 0.631 54 A CB -0.686 18.360 19.000 0.078 0.000 0.814 54 A HN 1.050 nan 8.150 nan 0.000 0.446 55 S N -2.092 113.705 115.700 0.162 0.000 2.428 55 S HA -0.167 4.302 4.470 -0.002 0.000 0.230 55 S C 1.868 176.609 174.600 0.236 0.000 1.014 55 S CA 0.864 59.158 58.200 0.157 0.000 0.957 55 S CB -0.641 62.642 63.200 0.139 0.000 0.784 55 S HN 0.748 nan 8.310 nan 0.000 0.499 56 W N 2.691 124.076 121.300 0.141 0.000 2.409 56 W HA -0.082 4.577 4.660 -0.003 0.000 0.299 56 W C 1.702 178.369 176.519 0.247 0.000 1.203 56 W CA 1.586 59.080 57.345 0.248 0.000 1.298 56 W CB -0.622 28.975 29.460 0.229 0.000 1.127 56 W HN 0.346 nan 8.180 nan 0.000 0.528 57 T N 0.661 115.445 114.554 0.383 0.000 2.788 57 T HA -0.282 4.067 4.350 -0.002 0.000 0.268 57 T C 1.548 176.335 174.700 0.144 0.000 1.044 57 T CA 1.880 64.131 62.100 0.252 0.000 1.139 57 T CB -0.358 68.626 68.868 0.195 0.000 0.867 57 T HN 0.044 nan 8.240 nan 0.000 0.454 58 Q N 0.975 120.841 119.800 0.111 0.000 2.079 58 Q HA 0.091 4.430 4.340 -0.002 0.000 0.200 58 Q C 2.052 178.055 176.000 0.005 0.000 0.974 58 Q CA 1.361 57.196 55.803 0.054 0.000 0.840 58 Q CB -0.721 28.043 28.738 0.043 0.000 0.898 58 Q HN 0.507 nan 8.270 nan 0.000 0.430 59 L N 0.129 121.306 121.223 -0.077 0.000 2.141 59 L HA -0.160 4.178 4.340 -0.002 0.000 0.209 59 L C 2.385 179.108 176.870 -0.246 0.000 1.094 59 L CA 1.120 55.793 54.840 -0.279 0.000 0.763 59 L CB -0.294 41.347 42.059 -0.696 0.000 0.908 59 L HN 0.285 nan 8.230 nan 0.000 0.437 60 Q N 0.507 120.296 119.800 -0.018 0.000 2.123 60 Q HA -0.202 4.137 4.340 -0.002 0.000 0.199 60 Q C 2.140 178.228 176.000 0.147 0.000 0.966 60 Q CA 1.548 57.465 55.803 0.190 0.000 0.845 60 Q CB -0.101 28.776 28.738 0.231 0.000 0.907 60 Q HN 0.175 nan 8.270 nan 0.000 0.439 61 K N -0.033 120.418 120.400 0.085 0.000 2.057 61 K HA -0.077 4.242 4.320 -0.002 0.000 0.206 61 K C 1.896 178.503 176.600 0.012 0.000 1.050 61 K CA 1.117 57.428 56.287 0.041 0.000 0.935 61 K CB -0.234 32.285 32.500 0.031 0.000 0.715 61 K HN 0.351 nan 8.250 nan 0.000 0.439 62 L N 0.222 121.488 121.223 0.072 0.000 2.201 62 L HA -0.152 4.186 4.340 -0.002 0.000 0.212 62 L C 2.485 179.518 176.870 0.273 0.000 1.105 62 L CA 0.856 55.786 54.840 0.149 0.000 0.775 62 L CB -0.484 41.699 42.059 0.206 0.000 0.913 62 L HN 0.202 nan 8.230 nan 0.000 0.440 63 Y N 1.154 121.543 120.300 0.147 0.000 2.184 63 Y HA -0.189 4.359 4.550 -0.003 0.000 0.290 63 Y C 2.386 178.223 175.900 -0.105 0.000 1.129 63 Y CA 1.466 59.557 58.100 -0.016 0.000 1.144 63 Y CB -0.070 38.207 38.460 -0.305 0.000 0.995 63 Y HN 0.162 nan 8.280 nan 0.000 0.513 64 E N -0.255 119.840 120.200 -0.175 0.000 2.153 64 E HA -0.231 4.118 4.350 -0.002 0.000 0.194 64 E C 2.042 178.475 176.600 -0.280 0.000 0.988 64 E CA 1.411 57.663 56.400 -0.247 0.000 0.811 64 E CB -0.079 29.570 29.700 -0.085 0.000 0.746 64 E HN 0.674 nan 8.360 nan 0.000 0.466 65 Q N -0.600 119.010 119.800 -0.315 0.000 2.061 65 Q HA -0.056 4.282 4.340 -0.002 0.000 0.195 65 Q C 1.031 176.732 176.000 -0.498 0.000 0.967 65 Q CA 1.011 56.502 55.803 -0.519 0.000 0.829 65 Q CB 0.196 28.395 28.738 -0.899 0.000 0.900 65 Q HN 0.355 nan 8.270 nan 0.000 0.450 66 Y N -1.264 119.055 120.300 0.032 0.000 2.467 66 Y HA 0.317 4.865 4.550 -0.003 0.000 0.250 66 Y C 1.893 177.903 175.900 0.183 0.000 1.155 66 Y CA 0.007 58.182 58.100 0.125 0.000 1.249 66 Y CB -0.069 38.501 38.460 0.183 0.000 1.146 66 Y HN 0.102 nan 8.280 nan 0.000 0.524 67 G N 0.107 108.929 108.800 0.036 0.000 2.432 67 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.219 67 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.219 67 G C 1.114 176.050 174.900 0.060 0.000 1.135 67 G CA 1.149 46.165 45.100 -0.140 0.000 0.767 67 G HN 0.221 nan 8.290 nan 0.000 0.550 68 D N 0.457 120.854 120.400 -0.005 0.000 2.355 68 D HA 0.062 4.700 4.640 -0.002 0.000 0.218 68 D C 0.752 177.156 176.300 0.173 0.000 1.004 68 D CA 0.127 54.171 54.000 0.074 0.000 0.880 68 D CB 0.175 40.967 40.800 -0.015 0.000 0.911 68 D HN 0.398 nan 8.370 nan 0.000 0.528 69 E N 2.610 122.953 120.200 0.238 0.000 2.217 69 E HA 0.106 4.454 4.350 -0.002 0.000 0.279 69 E C -2.130 174.560 176.600 0.150 0.000 1.068 69 E CA -1.580 54.927 56.400 0.178 0.000 0.882 69 E CB 0.913 30.746 29.700 0.222 0.000 1.039 69 E HN 0.132 nan 8.360 nan 0.000 0.418 70 P HA -0.045 nan 4.420 nan 0.000 0.269 70 P C 0.717 177.886 177.300 -0.218 0.000 1.209 70 P CA 0.224 63.316 63.100 -0.012 0.000 0.776 70 P CB 0.878 32.578 31.700 -0.000 0.000 0.876 71 I N 2.025 122.455 120.570 -0.235 0.000 2.264 71 I HA -0.305 3.863 4.170 -0.002 0.000 0.248 71 I C 2.364 178.486 176.117 0.008 0.000 1.111 71 I CA 1.822 63.023 61.300 -0.164 0.000 1.382 71 I CB -0.774 37.166 38.000 -0.099 0.000 1.060 71 I HN 0.470 nan 8.210 nan 0.000 0.418 72 K N 1.819 122.225 120.400 0.010 0.000 2.211 72 K HA -0.237 4.082 4.320 -0.002 0.000 0.204 72 K C 2.062 178.691 176.600 0.047 0.000 1.047 72 K CA 1.491 57.824 56.287 0.077 0.000 0.935 72 K CB -0.376 32.114 32.500 -0.016 0.000 0.728 72 K HN 0.295 nan 8.250 nan 0.000 0.452 73 K N 0.746 121.075 120.400 -0.118 0.000 2.097 73 K HA -0.172 4.147 4.320 -0.002 0.000 0.206 73 K C 1.754 178.283 176.600 -0.120 0.000 1.049 73 K CA 1.373 57.573 56.287 -0.145 0.000 0.933 73 K CB -0.074 32.296 32.500 -0.217 0.000 0.717 73 K HN 0.329 nan 8.250 nan 0.000 0.442 74 H N -0.767 118.261 119.070 -0.070 0.000 2.457 74 H HA -0.074 4.480 4.556 -0.002 0.000 0.294 74 H C 1.721 176.847 175.328 -0.336 0.000 1.064 74 H CA 1.097 56.992 56.048 -0.254 0.000 1.330 74 H CB -0.222 29.293 29.762 -0.411 0.000 1.395 74 H HN 0.233 nan 8.280 nan 0.000 0.541 75 F N 1.023 120.940 119.950 -0.055 0.000 2.335 75 F HA 0.020 4.545 4.527 -0.002 0.000 0.296 75 F C 2.304 178.068 175.800 -0.060 0.000 1.091 75 F CA 0.560 58.515 58.000 -0.075 0.000 1.399 75 F CB 0.161 39.109 39.000 -0.087 0.000 1.067 75 F HN 0.120 nan 8.300 nan 0.000 0.520 76 E N -0.521 119.751 120.200 0.119 0.000 2.158 76 E HA -0.123 4.225 4.350 -0.002 0.000 0.191 76 E C 2.119 178.732 176.600 0.022 0.000 0.982 76 E CA 1.676 58.108 56.400 0.054 0.000 0.823 76 E CB -0.225 29.492 29.700 0.028 0.000 0.766 76 E HN 0.403 nan 8.360 nan 0.000 0.468 77 T N -1.532 113.025 114.554 0.005 0.000 3.035 77 T HA -0.053 4.296 4.350 -0.002 0.000 0.259 77 T C 0.580 175.263 174.700 -0.028 0.000 1.078 77 T CA 0.422 62.516 62.100 -0.010 0.000 1.132 77 T CB 0.225 69.088 68.868 -0.008 0.000 0.900 77 T HN -0.133 nan 8.240 nan 0.000 0.480 78 D N 1.325 121.695 120.400 -0.051 0.000 2.469 78 D HA 0.356 4.995 4.640 -0.002 0.000 0.251 78 D C 1.048 177.324 176.300 -0.040 0.000 1.173 78 D CA -0.355 53.605 54.000 -0.067 0.000 0.882 78 D CB 1.779 42.501 40.800 -0.131 0.000 1.129 78 D HN 0.166 nan 8.370 nan 0.000 0.549 79 S N 2.596 118.292 115.700 -0.006 0.000 2.515 79 S HA -0.067 4.402 4.470 -0.002 0.000 0.231 79 S C 1.040 175.653 174.600 0.023 0.000 0.987 79 S CA 0.445 58.658 58.200 0.021 0.000 0.936 79 S CB 0.096 63.304 63.200 0.013 0.000 0.766 79 S HN 0.335 nan 8.310 nan 0.000 0.528 80 E N 0.784 120.985 120.200 0.001 0.000 2.465 80 E HA 0.315 4.663 4.350 -0.002 0.000 0.195 80 E C 1.549 178.150 176.600 0.002 0.000 1.028 80 E CA -0.213 56.192 56.400 0.009 0.000 0.899 80 E CB 0.013 29.716 29.700 0.005 0.000 1.032 80 E HN 0.522 nan 8.360 nan 0.000 0.468 81 R N 0.112 120.575 120.500 -0.061 0.000 2.105 81 R HA -0.138 4.201 4.340 -0.002 0.000 0.239 81 R C 2.007 178.261 176.300 -0.077 0.000 1.135 81 R CA 1.745 57.728 56.100 -0.196 0.000 0.967 81 R CB -0.423 29.486 30.300 -0.651 0.000 0.861 81 R HN 0.317 nan 8.270 nan 0.000 0.442 82 G N 0.076 108.915 108.800 0.065 0.000 2.440 82 G HA2 -0.297 3.661 3.960 -0.002 0.000 0.218 82 G HA3 -0.297 3.661 3.960 -0.002 0.000 0.218 82 G C 1.223 176.190 174.900 0.112 0.000 1.154 82 G CA 0.737 45.921 45.100 0.140 0.000 0.767 82 G HN 0.431 nan 8.290 nan 0.000 0.552 83 Q N -0.409 119.444 119.800 0.089 0.000 2.062 83 Q HA 0.081 4.419 4.340 -0.002 0.000 0.196 83 Q C 2.818 178.851 176.000 0.055 0.000 0.967 83 Q CA 0.489 56.345 55.803 0.088 0.000 0.832 83 Q CB -0.066 28.705 28.738 0.056 0.000 0.899 83 Q HN 0.356 nan 8.270 nan 0.000 0.442 84 R N -0.311 120.217 120.500 0.047 0.000 2.152 84 R HA -0.107 4.232 4.340 -0.002 0.000 0.232 84 R C 0.386 176.618 176.300 -0.113 0.000 1.117 84 R CA 0.938 57.044 56.100 0.011 0.000 0.981 84 R CB 0.099 30.442 30.300 0.073 0.000 0.870 84 R HN 0.230 nan 8.270 nan 0.000 0.451 85 Y N 0.182 120.302 120.300 -0.300 0.000 2.781 85 Y HA 0.221 4.770 4.550 -0.002 0.000 0.326 85 Y C -0.172 175.258 175.900 -0.783 0.000 1.019 85 Y CA -0.661 57.016 58.100 -0.706 0.000 1.372 85 Y CB 0.587 38.571 38.460 -0.793 0.000 1.260 85 Y HN -0.095 nan 8.280 nan 0.000 0.546 86 S N -1.015 114.557 115.700 -0.213 0.000 2.533 86 S HA 0.824 5.293 4.470 -0.002 0.000 0.271 86 S C -1.462 173.154 174.600 0.027 0.000 1.143 86 S CA -0.753 57.359 58.200 -0.145 0.000 0.891 86 S CB 1.549 64.668 63.200 -0.134 0.000 1.105 86 S HN -0.124 nan 8.310 nan 0.000 0.468 87 V N 2.269 122.180 119.914 -0.006 0.000 2.638 87 V HA 0.594 4.712 4.120 -0.002 0.000 0.306 87 V C -0.376 175.829 176.094 0.185 0.000 1.052 87 V CA -0.713 61.659 62.300 0.121 0.000 0.885 87 V CB 1.860 33.771 31.823 0.146 0.000 0.999 87 V HN 0.999 nan 8.190 nan 0.000 0.424 88 K N 3.354 123.924 120.400 0.284 0.000 2.240 88 K HA 0.704 5.022 4.320 -0.002 0.000 0.271 88 K C -1.381 175.295 176.600 0.127 0.000 1.018 88 K CA -0.426 56.040 56.287 0.299 0.000 0.874 88 K CB 1.667 34.240 32.500 0.122 0.000 1.098 88 K HN 0.540 nan 8.250 nan 0.000 0.458 89 V N 3.343 123.320 119.914 0.106 0.000 2.357 89 V HA 0.154 4.272 4.120 -0.002 0.000 0.284 89 V C 0.178 176.326 176.094 0.090 0.000 1.018 89 V CA -0.824 61.458 62.300 -0.030 0.000 0.841 89 V CB 1.197 32.829 31.823 -0.318 0.000 0.991 89 V HN 0.850 nan 8.190 nan 0.000 0.437 90 S N 4.561 120.312 115.700 0.084 0.000 2.562 90 S HA 0.321 4.790 4.470 -0.002 0.000 0.281 90 S C 0.796 175.448 174.600 0.088 0.000 1.333 90 S CA -0.424 57.853 58.200 0.128 0.000 1.052 90 S CB 0.484 63.740 63.200 0.093 0.000 0.884 90 S HN 0.631 nan 8.310 nan 0.000 0.506 91 L N 4.032 125.313 121.223 0.096 0.000 2.592 91 L HA 0.259 4.597 4.340 -0.002 0.000 0.227 91 L C 1.907 178.807 176.870 0.050 0.000 1.127 91 L CA 0.328 55.202 54.840 0.057 0.000 0.884 91 L CB -0.930 41.151 42.059 0.037 0.000 1.065 91 L HN 1.082 nan 8.230 nan 0.000 0.457 92 G N 0.631 109.466 108.800 0.059 0.000 2.166 92 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.260 92 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.260 92 G C 0.374 175.302 174.900 0.046 0.000 0.986 92 G CA 0.580 45.711 45.100 0.053 0.000 0.683 92 G HN 0.500 nan 8.290 nan 0.000 0.527 93 S N -1.238 114.489 115.700 0.044 0.000 2.687 93 S HA 0.638 5.107 4.470 -0.002 0.000 0.283 93 S C 1.144 175.769 174.600 0.041 0.000 1.170 93 S CA 0.097 58.317 58.200 0.034 0.000 1.008 93 S CB 2.168 65.379 63.200 0.019 0.000 1.026 93 S HN 0.316 nan 8.310 nan 0.000 0.541 94 K N 0.549 120.970 120.400 0.035 0.000 2.147 94 K HA -0.154 4.164 4.320 -0.002 0.000 0.205 94 K C 0.998 177.623 176.600 0.043 0.000 1.049 94 K CA 1.709 58.018 56.287 0.038 0.000 0.936 94 K CB -0.374 32.146 32.500 0.034 0.000 0.722 94 K HN 0.837 nan 8.250 nan 0.000 0.446 95 D N 0.418 120.843 120.400 0.041 0.000 2.363 95 D HA -0.116 4.523 4.640 -0.002 0.000 0.226 95 D C -0.472 175.863 176.300 0.059 0.000 1.020 95 D CA 0.429 54.456 54.000 0.044 0.000 0.892 95 D CB -0.273 40.549 40.800 0.036 0.000 0.900 95 D HN 0.285 nan 8.370 nan 0.000 0.531 96 E N -0.997 119.246 120.200 0.073 0.000 2.586 96 E HA -0.226 4.122 4.350 -0.002 0.000 0.259 96 E C -0.331 176.371 176.600 0.170 0.000 1.107 96 E CA 0.225 56.696 56.400 0.118 0.000 0.754 96 E CB -1.628 28.146 29.700 0.124 0.000 1.335 96 E HN 0.293 nan 8.360 nan 0.000 0.411 97 N N 0.483 119.228 118.700 0.075 0.000 2.453 97 N HA 0.353 5.092 4.740 -0.002 0.000 0.253 97 N C -0.460 175.097 175.510 0.078 0.000 1.252 97 N CA 0.472 53.500 53.050 -0.037 0.000 0.917 97 N CB 0.418 38.863 38.487 -0.070 0.000 1.117 97 N HN 0.178 nan 8.380 nan 0.000 0.442 98 F N 0.025 120.011 119.950 0.060 0.000 2.685 98 F HA 0.632 5.157 4.527 -0.002 0.000 0.315 98 F C -1.556 174.304 175.800 0.099 0.000 1.126 98 F CA -1.387 56.654 58.000 0.069 0.000 0.950 98 F CB 0.792 39.838 39.000 0.076 0.000 1.360 98 F HN 0.162 nan 8.300 nan 0.000 0.469 99 L N 2.736 124.187 121.223 0.380 0.000 2.372 99 L HA 0.592 4.930 4.340 -0.002 0.000 0.273 99 L C -1.994 175.143 176.870 0.445 0.000 0.989 99 L CA -0.711 54.308 54.840 0.298 0.000 0.841 99 L CB 1.106 43.244 42.059 0.133 0.000 1.225 99 L HN 0.676 nan 8.230 nan 0.000 0.414 100 F N 6.327 126.508 119.950 0.384 0.000 2.411 100 F HA 0.633 5.159 4.527 -0.003 0.000 0.352 100 F C -1.258 174.693 175.800 0.252 0.000 1.123 100 F CA -0.871 57.311 58.000 0.303 0.000 1.044 100 F CB 1.449 40.666 39.000 0.363 0.000 1.135 100 F HN 0.471 nan 8.300 nan 0.000 0.461 101 L N 6.826 127.874 121.223 -0.291 0.000 2.296 101 L HA 0.462 4.801 4.340 -0.002 0.000 0.286 101 L C -1.261 175.316 176.870 -0.488 0.000 1.023 101 L CA -0.096 54.613 54.840 -0.219 0.000 0.812 101 L CB 1.103 43.160 42.059 -0.004 0.000 1.223 101 L HN 0.602 nan 8.230 nan 0.000 0.421 102 D N 3.751 123.958 120.400 -0.321 0.000 2.461 102 D HA 0.173 4.812 4.640 -0.002 0.000 0.240 102 D C -0.518 175.805 176.300 0.037 0.000 1.094 102 D CA -0.242 53.611 54.000 -0.245 0.000 0.868 102 D CB 0.669 41.387 40.800 -0.136 0.000 1.062 102 D HN 0.554 nan 8.370 nan 0.000 0.530 103 Y N 1.721 122.031 120.300 0.017 0.000 2.607 103 Y HA 0.218 4.766 4.550 -0.003 0.000 0.266 103 Y C 1.636 177.636 175.900 0.167 0.000 1.178 103 Y CA -0.212 57.953 58.100 0.108 0.000 1.226 103 Y CB -0.388 38.141 38.460 0.114 0.000 1.144 103 Y HN 0.183 nan 8.280 nan 0.000 0.528 104 S N 0.474 116.106 115.700 -0.114 0.000 2.423 104 S HA -0.102 4.367 4.470 -0.002 0.000 0.231 104 S C 0.848 175.484 174.600 0.060 0.000 1.014 104 S CA 0.427 58.542 58.200 -0.142 0.000 0.965 104 S CB -0.409 62.753 63.200 -0.063 0.000 0.785 104 S HN 0.493 nan 8.310 nan 0.000 0.495 105 K N 3.038 123.563 120.400 0.210 0.000 2.278 105 K HA 0.248 4.567 4.320 -0.002 0.000 0.237 105 K C -0.374 176.337 176.600 0.184 0.000 1.229 105 K CA -0.055 56.368 56.287 0.226 0.000 1.155 105 K CB -0.223 32.321 32.500 0.073 0.000 1.590 105 K HN 0.564 nan 8.250 nan 0.000 0.290 106 S N -0.769 115.054 115.700 0.205 0.000 2.570 106 S HA 0.244 4.713 4.470 -0.002 0.000 0.270 106 S C -0.524 174.266 174.600 0.317 0.000 1.149 106 S CA -1.121 57.296 58.200 0.362 0.000 0.837 106 S CB 0.720 64.203 63.200 0.471 0.000 1.124 106 S HN 0.462 nan 8.310 nan 0.000 0.465 107 H N 0.775 120.139 119.070 0.490 0.000 3.001 107 H HA 0.503 5.057 4.556 -0.003 0.000 0.248 107 H C -0.674 174.882 175.328 0.381 0.000 1.663 107 H CA 0.035 56.414 56.048 0.551 0.000 1.258 107 H CB -0.798 29.375 29.762 0.685 0.000 1.547 107 H HN 0.384 nan 8.280 nan 0.000 0.557 108 I N 2.058 122.669 120.570 0.069 0.000 2.439 108 I HA 0.166 4.335 4.170 -0.002 0.000 0.285 108 I C -0.360 175.452 176.117 -0.507 0.000 1.021 108 I CA -1.065 60.096 61.300 -0.233 0.000 1.091 108 I CB 1.227 39.180 38.000 -0.079 0.000 1.242 108 I HN 0.365 nan 8.210 nan 0.000 0.439 109 N N 3.525 121.886 118.700 -0.566 0.000 2.530 109 N HA 0.267 5.005 4.740 -0.002 0.000 0.283 109 N C 0.301 175.679 175.510 -0.220 0.000 1.238 109 N CA -0.667 52.043 53.050 -0.565 0.000 0.971 109 N CB 0.551 38.634 38.487 -0.673 0.000 1.195 109 N HN 0.294 nan 8.380 nan 0.000 0.583 110 D N -0.279 120.038 120.400 -0.139 0.000 2.182 110 D HA -0.147 4.492 4.640 -0.002 0.000 0.201 110 D C 1.129 177.343 176.300 -0.143 0.000 0.986 110 D CA 1.374 55.326 54.000 -0.080 0.000 0.847 110 D CB -0.029 40.729 40.800 -0.070 0.000 0.942 110 D HN 0.686 nan 8.370 nan 0.000 0.467 111 E N 0.139 120.222 120.200 -0.195 0.000 2.072 111 E HA -0.081 4.268 4.350 -0.002 0.000 0.191 111 E C 2.343 178.833 176.600 -0.182 0.000 0.985 111 E CA 0.515 56.822 56.400 -0.156 0.000 0.801 111 E CB -0.003 29.616 29.700 -0.133 0.000 0.750 111 E HN 0.316 nan 8.360 nan 0.000 0.452 112 I N 1.263 121.666 120.570 -0.277 0.000 2.252 112 I HA -0.247 3.922 4.170 -0.002 0.000 0.245 112 I C 2.622 178.490 176.117 -0.415 0.000 1.102 112 I CA 1.028 62.058 61.300 -0.451 0.000 1.385 112 I CB -0.249 37.319 38.000 -0.721 0.000 1.064 112 I HN 0.034 nan 8.210 nan 0.000 0.414 113 K N 0.798 121.029 120.400 -0.283 0.000 2.026 113 K HA -0.201 4.117 4.320 -0.002 0.000 0.208 113 K C 2.351 178.841 176.600 -0.182 0.000 1.048 113 K CA 1.885 58.047 56.287 -0.208 0.000 0.929 113 K CB -0.173 32.232 32.500 -0.160 0.000 0.713 113 K HN 0.326 nan 8.250 nan 0.000 0.439 114 C N 0.449 119.655 119.300 -0.158 0.000 2.413 114 C HA -0.067 4.391 4.460 -0.002 0.000 0.277 114 C C 2.852 177.776 174.990 -0.109 0.000 1.265 114 C CA 0.968 59.915 59.018 -0.120 0.000 1.752 114 C CB -0.906 26.775 27.740 -0.098 0.000 1.998 114 C HN 0.663 nan 8.230 nan 0.000 0.489 115 A N -0.246 122.493 122.820 -0.134 0.000 1.968 115 A HA -0.010 4.308 4.320 -0.002 0.000 0.217 115 A C 2.070 179.587 177.584 -0.112 0.000 1.169 115 A CA 1.166 53.133 52.037 -0.116 0.000 0.638 115 A CB -0.452 18.464 19.000 -0.141 0.000 0.812 115 A HN 0.609 nan 8.150 nan 0.000 0.446 116 L N -0.651 120.474 121.223 -0.162 0.000 2.109 116 L HA -0.087 4.251 4.340 -0.002 0.000 0.207 116 L C 2.373 179.208 176.870 -0.058 0.000 1.086 116 L CA 0.747 55.520 54.840 -0.111 0.000 0.760 116 L CB -0.352 41.612 42.059 -0.158 0.000 0.910 116 L HN 0.359 nan 8.230 nan 0.000 0.437 117 L N -0.955 120.218 121.223 -0.082 0.000 2.141 117 L HA -0.123 4.215 4.340 -0.002 0.000 0.209 117 L C 2.738 179.585 176.870 -0.039 0.000 1.094 117 L CA 0.532 55.333 54.840 -0.066 0.000 0.763 117 L CB -0.476 41.532 42.059 -0.086 0.000 0.908 117 L HN 0.229 nan 8.230 nan 0.000 0.437 118 R N 0.019 120.500 120.500 -0.032 0.000 2.092 118 R HA -0.093 4.245 4.340 -0.002 0.000 0.231 118 R C 2.121 178.438 176.300 0.027 0.000 1.119 118 R CA 0.997 57.093 56.100 -0.007 0.000 0.970 118 R CB -0.904 29.394 30.300 -0.005 0.000 0.864 118 R HN 0.248 nan 8.270 nan 0.000 0.440 119 L N 0.824 122.077 121.223 0.051 0.000 2.093 119 L HA -0.014 4.324 4.340 -0.002 0.000 0.208 119 L C 2.109 179.029 176.870 0.084 0.000 1.085 119 L CA 1.941 56.852 54.840 0.117 0.000 0.755 119 L CB -0.670 41.502 42.059 0.189 0.000 0.904 119 L HN 0.136 nan 8.230 nan 0.000 0.435 120 A N -1.037 121.808 122.820 0.042 0.000 1.933 120 A HA -0.208 4.110 4.320 -0.002 0.000 0.218 120 A C 2.231 179.817 177.584 0.003 0.000 1.175 120 A CA 1.694 53.742 52.037 0.018 0.000 0.628 120 A CB -0.548 18.448 19.000 -0.006 0.000 0.814 120 A HN 0.517 nan 8.150 nan 0.000 0.444 121 E N -0.318 119.881 120.200 -0.002 0.000 2.112 121 E HA -0.129 4.219 4.350 -0.002 0.000 0.190 121 E C 1.965 178.567 176.600 0.003 0.000 0.979 121 E CA 1.308 57.702 56.400 -0.011 0.000 0.814 121 E CB -0.116 29.573 29.700 -0.018 0.000 0.762 121 E HN 0.776 nan 8.360 nan 0.000 0.460 122 E N -0.273 119.940 120.200 0.023 0.000 2.152 122 E HA -0.132 4.216 4.350 -0.002 0.000 0.192 122 E C 1.460 178.075 176.600 0.024 0.000 0.983 122 E CA 0.660 57.078 56.400 0.031 0.000 0.818 122 E CB 0.146 29.880 29.700 0.056 0.000 0.758 122 E HN -0.048 nan 8.360 nan 0.000 0.467 123 R N 0.007 120.522 120.500 0.026 0.000 2.313 123 R HA 0.102 4.441 4.340 -0.002 0.000 0.199 123 R C 0.811 177.103 176.300 -0.014 0.000 0.958 123 R CA 0.743 56.844 56.100 0.001 0.000 1.047 123 R CB -0.098 30.203 30.300 0.002 0.000 0.955 123 R HN 0.336 nan 8.270 nan 0.000 0.481 124 G N 2.131 110.932 108.800 0.002 0.000 2.314 124 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.292 124 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.292 124 G C 0.804 175.730 174.900 0.043 0.000 1.059 124 G CA 0.059 45.167 45.100 0.013 0.000 0.982 124 G HN 0.190 nan 8.290 nan 0.000 0.505 125 I N 0.185 120.771 120.570 0.026 0.000 2.202 125 I HA -0.113 4.055 4.170 -0.002 0.000 0.242 125 I C 2.750 178.868 176.117 0.003 0.000 1.091 125 I CA 2.035 63.373 61.300 0.063 0.000 1.368 125 I CB -1.019 37.002 38.000 0.036 0.000 1.058 125 I HN 0.575 nan 8.210 nan 0.000 0.410 126 R N 0.967 121.416 120.500 -0.084 0.000 2.103 126 R HA -0.246 4.092 4.340 -0.002 0.000 0.242 126 R C 2.227 178.441 176.300 -0.144 0.000 1.142 126 R CA 1.871 57.866 56.100 -0.176 0.000 0.960 126 R CB -0.051 30.154 30.300 -0.158 0.000 0.858 126 R HN 0.353 nan 8.270 nan 0.000 0.439 127 Q N -0.709 119.061 119.800 -0.049 0.000 2.123 127 Q HA -0.101 4.237 4.340 -0.002 0.000 0.199 127 Q C 1.678 177.702 176.000 0.039 0.000 0.966 127 Q CA 1.524 57.317 55.803 -0.017 0.000 0.845 127 Q CB -0.244 28.504 28.738 0.016 0.000 0.907 127 Q HN 0.321 nan 8.270 nan 0.000 0.439 128 F N -0.020 119.894 119.950 -0.061 0.000 2.186 128 F HA -0.143 4.382 4.527 -0.003 0.000 0.299 128 F C 1.752 177.540 175.800 -0.019 0.000 1.090 128 F CA 0.761 58.755 58.000 -0.010 0.000 1.307 128 F CB -0.174 38.845 39.000 0.033 0.000 1.019 128 F HN -0.160 nan 8.300 nan 0.000 0.489 129 V N 0.291 120.131 119.914 -0.123 0.000 2.295 129 V HA -0.291 3.828 4.120 -0.002 0.000 0.246 129 V C 2.486 178.362 176.094 -0.363 0.000 1.049 129 V CA 1.895 63.995 62.300 -0.333 0.000 1.024 129 V CB -0.727 30.677 31.823 -0.698 0.000 0.648 129 V HN 0.302 nan 8.190 nan 0.000 0.447 130 Q N -0.124 119.488 119.800 -0.313 0.000 2.124 130 Q HA -0.134 4.204 4.340 -0.002 0.000 0.202 130 Q C 2.539 178.463 176.000 -0.127 0.000 0.977 130 Q CA 1.896 57.562 55.803 -0.228 0.000 0.850 130 Q CB -0.589 28.040 28.738 -0.183 0.000 0.901 130 Q HN 0.632 nan 8.270 nan 0.000 0.429 131 S N 0.200 115.814 115.700 -0.142 0.000 2.382 131 S HA -0.084 4.385 4.470 -0.002 0.000 0.228 131 S C 2.166 176.652 174.600 -0.190 0.000 1.027 131 S CA 1.031 59.150 58.200 -0.135 0.000 0.991 131 S CB -0.134 63.006 63.200 -0.100 0.000 0.823 131 S HN 0.138 nan 8.310 nan 0.000 0.469 132 V N 0.952 120.699 119.914 -0.279 0.000 2.307 132 V HA -0.122 3.997 4.120 -0.002 0.000 0.245 132 V C 1.948 177.963 176.094 -0.133 0.000 1.045 132 V CA 1.616 63.751 62.300 -0.274 0.000 1.024 132 V CB -0.775 30.885 31.823 -0.272 0.000 0.651 132 V HN 0.379 nan 8.190 nan 0.000 0.449 133 F N 0.659 120.437 119.950 -0.286 0.000 2.234 133 F HA -0.061 4.465 4.527 -0.002 0.000 0.299 133 F C 2.411 178.081 175.800 -0.216 0.000 1.087 133 F CA 1.266 59.125 58.000 -0.236 0.000 1.340 133 F CB -0.464 38.418 39.000 -0.196 0.000 1.031 133 F HN 0.039 nan 8.300 nan 0.000 0.500 134 R N -0.484 120.015 120.500 -0.002 0.000 2.310 134 R HA 0.232 4.571 4.340 -0.002 0.000 0.202 134 R C 1.393 177.633 176.300 -0.100 0.000 0.933 134 R CA 0.646 56.720 56.100 -0.044 0.000 1.054 134 R CB -0.256 30.029 30.300 -0.025 0.000 0.985 134 R HN 0.352 nan 8.270 nan 0.000 0.489 135 G N 0.734 109.430 108.800 -0.174 0.000 2.157 135 G HA2 -0.232 3.726 3.960 -0.002 0.000 0.239 135 G HA3 -0.232 3.726 3.960 -0.002 0.000 0.239 135 G C -0.114 174.693 174.900 -0.155 0.000 0.982 135 G CA -0.428 44.539 45.100 -0.222 0.000 0.650 135 G HN 0.271 nan 8.290 nan 0.000 0.527 136 E N 0.020 120.151 120.200 -0.115 0.000 2.418 136 E HA 0.197 4.545 4.350 -0.002 0.000 0.261 136 E C 0.746 177.315 176.600 -0.052 0.000 1.070 136 E CA -0.200 56.160 56.400 -0.066 0.000 0.931 136 E CB 0.424 30.096 29.700 -0.047 0.000 0.954 136 E HN 0.322 nan 8.360 nan 0.000 0.439 137 R N 1.276 121.778 120.500 0.004 0.000 4.886 137 R HA -0.022 4.317 4.340 -0.002 0.000 0.181 137 R C 1.477 177.833 176.300 0.093 0.000 1.989 137 R CA -0.128 56.001 56.100 0.048 0.000 1.623 137 R CB -0.667 29.675 30.300 0.070 0.000 1.383 137 R HN 0.325 nan 8.270 nan 0.000 0.847 138 V N -2.164 117.792 119.914 0.070 0.000 2.759 138 V HA -0.123 3.996 4.120 -0.002 0.000 0.256 138 V C 0.976 177.254 176.094 0.307 0.000 1.080 138 V CA 1.043 63.456 62.300 0.187 0.000 1.101 138 V CB -0.397 31.439 31.823 0.022 0.000 0.698 138 V HN 0.362 nan 8.190 nan 0.000 0.477 139 N N 2.256 121.102 118.700 0.243 0.000 2.968 139 N HA 0.059 4.797 4.740 -0.002 0.000 0.271 139 N C 1.262 176.929 175.510 0.262 0.000 1.174 139 N CA 0.774 54.014 53.050 0.318 0.000 1.096 139 N CB 0.373 39.029 38.487 0.281 0.000 1.403 139 N HN 0.676 nan 8.380 nan 0.000 0.522 140 T N -1.619 113.091 114.554 0.260 0.000 2.788 140 T HA -0.216 4.132 4.350 -0.002 0.000 0.268 140 T C 1.781 176.608 174.700 0.212 0.000 1.044 140 T CA 1.957 64.182 62.100 0.208 0.000 1.139 140 T CB -0.760 68.217 68.868 0.182 0.000 0.867 140 T HN 0.456 nan 8.240 nan 0.000 0.454 141 T N -0.038 114.679 114.554 0.272 0.000 2.995 141 T HA 0.047 4.395 4.350 -0.002 0.000 0.269 141 T C 1.604 176.557 174.700 0.420 0.000 1.091 141 T CA 1.028 63.322 62.100 0.324 0.000 1.128 141 T CB -0.293 68.855 68.868 0.467 0.000 0.891 141 T HN 0.613 nan 8.240 nan 0.000 0.492 142 E N 0.350 120.767 120.200 0.362 0.000 2.562 142 E HA 0.208 4.557 4.350 -0.002 0.000 0.214 142 E C 0.129 176.856 176.600 0.213 0.000 0.979 142 E CA -0.344 56.237 56.400 0.303 0.000 1.002 142 E CB 0.196 30.032 29.700 0.226 0.000 1.048 142 E HN 0.387 nan 8.360 nan 0.000 0.488 143 N N 1.953 120.770 118.700 0.196 0.000 2.725 143 N HA -0.207 4.531 4.740 -0.002 0.000 0.251 143 N C -1.066 174.530 175.510 0.143 0.000 1.031 143 N CA 0.607 53.749 53.050 0.153 0.000 0.720 143 N CB -0.673 37.890 38.487 0.128 0.000 0.930 143 N HN 0.117 nan 8.380 nan 0.000 0.543 144 R N -0.253 120.342 120.500 0.158 0.000 2.803 144 R HA 0.577 4.916 4.340 -0.002 0.000 0.276 144 R C -2.432 173.944 176.300 0.127 0.000 0.978 144 R CA -1.987 54.210 56.100 0.162 0.000 0.939 144 R CB 1.463 31.876 30.300 0.189 0.000 1.179 144 R HN 0.038 nan 8.270 nan 0.000 0.472 145 P HA 0.131 nan 4.420 nan 0.000 0.276 145 P C -1.158 176.133 177.300 -0.015 0.000 1.261 145 P CA -0.412 62.681 63.100 -0.012 0.000 0.800 145 P CB 0.727 32.354 31.700 -0.123 0.000 1.066 146 V N 2.336 122.126 119.914 -0.207 0.000 2.327 146 V HA 0.247 4.365 4.120 -0.002 0.000 0.272 146 V C 0.009 175.824 176.094 -0.465 0.000 1.019 146 V CA 0.013 62.105 62.300 -0.347 0.000 0.814 146 V CB 0.304 31.666 31.823 -0.767 0.000 1.040 146 V HN 0.404 nan 8.190 nan 0.000 0.440 147 L N 4.801 125.872 121.223 -0.253 0.000 2.960 147 L HA 0.349 4.688 4.340 -0.002 0.000 0.274 147 L C 1.671 178.483 176.870 -0.098 0.000 1.327 147 L CA -0.313 54.283 54.840 -0.406 0.000 0.860 147 L CB 0.103 41.693 42.059 -0.782 0.000 1.239 147 L HN 0.750 nan 8.230 nan 0.000 0.551 148 H N -0.083 119.014 119.070 0.046 0.000 2.524 148 H HA -0.077 4.477 4.556 -0.002 0.000 0.282 148 H C 1.962 177.254 175.328 -0.060 0.000 1.016 148 H CA 1.200 57.340 56.048 0.154 0.000 1.270 148 H CB -0.109 29.787 29.762 0.223 0.000 1.394 148 H HN 0.618 nan 8.280 nan 0.000 0.568 149 I N 0.034 120.381 120.570 -0.372 0.000 2.614 149 I HA 0.072 4.240 4.170 -0.002 0.000 0.258 149 I C 2.505 178.464 176.117 -0.262 0.000 1.189 149 I CA 1.145 62.199 61.300 -0.411 0.000 1.462 149 I CB -0.417 37.062 38.000 -0.868 0.000 1.092 149 I HN 0.131 nan 8.210 nan 0.000 0.442 150 A N 1.393 124.080 122.820 -0.221 0.000 2.014 150 A HA 0.117 4.436 4.320 -0.002 0.000 0.218 150 A C 2.241 179.849 177.584 0.040 0.000 1.163 150 A CA 1.249 53.193 52.037 -0.155 0.000 0.652 150 A CB -0.901 17.897 19.000 -0.336 0.000 0.808 150 A HN 0.537 nan 8.150 nan 0.000 0.449 151 L N -0.273 121.059 121.223 0.182 0.000 2.201 151 L HA -0.108 4.231 4.340 -0.002 0.000 0.212 151 L C 2.376 179.347 176.870 0.169 0.000 1.105 151 L CA 1.355 56.372 54.840 0.295 0.000 0.775 151 L CB -0.300 42.021 42.059 0.437 0.000 0.913 151 L HN 0.519 nan 8.230 nan 0.000 0.440 152 R N -0.683 119.823 120.500 0.010 0.000 2.509 152 R HA 0.091 4.430 4.340 -0.002 0.000 0.300 152 R C 0.194 176.419 176.300 -0.125 0.000 0.985 152 R CA -0.200 55.863 56.100 -0.062 0.000 1.092 152 R CB -0.676 29.491 30.300 -0.222 0.000 1.237 152 R HN 0.040 nan 8.270 nan 0.000 0.546 153 N N 2.399 121.023 118.700 -0.127 0.000 2.605 153 N HA 0.000 4.739 4.740 -0.002 0.000 0.282 153 N C 0.517 175.780 175.510 -0.413 0.000 1.206 153 N CA -0.136 52.762 53.050 -0.253 0.000 1.074 153 N CB 0.531 38.949 38.487 -0.115 0.000 1.434 153 N HN 0.054 nan 8.380 nan 0.000 0.506 154 R N 0.722 120.739 120.500 -0.806 0.000 2.189 154 R HA -0.060 4.279 4.340 -0.002 0.000 0.223 154 R C 1.756 177.878 176.300 -0.297 0.000 1.092 154 R CA 0.950 56.775 56.100 -0.459 0.000 0.989 154 R CB -1.012 29.066 30.300 -0.370 0.000 0.876 154 R HN 0.653 nan 8.270 nan 0.000 0.457 155 S N 0.867 116.371 115.700 -0.326 0.000 2.481 155 S HA -0.087 4.382 4.470 -0.002 0.000 0.231 155 S C 0.637 175.209 174.600 -0.047 0.000 0.996 155 S CA 0.281 58.453 58.200 -0.047 0.000 0.942 155 S CB -0.234 63.039 63.200 0.122 0.000 0.768 155 S HN 0.264 nan 8.310 nan 0.000 0.520 156 N N 1.427 120.072 118.700 -0.091 0.000 2.725 156 N HA -0.175 4.564 4.740 -0.002 0.000 0.249 156 N C -0.056 175.416 175.510 -0.063 0.000 1.103 156 N CA 1.071 54.078 53.050 -0.073 0.000 0.707 156 N CB -1.389 37.069 38.487 -0.047 0.000 1.043 156 N HN 0.843 nan 8.380 nan 0.000 0.553 157 R N 0.943 121.416 120.500 -0.046 0.000 2.449 157 R HA 0.207 4.545 4.340 -0.002 0.000 0.296 157 R C -2.466 173.769 176.300 -0.108 0.000 1.047 157 R CA -0.714 55.364 56.100 -0.037 0.000 1.018 157 R CB 0.406 30.713 30.300 0.011 0.000 0.962 157 R HN -0.146 nan 8.270 nan 0.000 0.428 158 P HA -0.012 nan 4.420 nan 0.000 0.262 158 P C -0.871 176.164 177.300 -0.441 0.000 1.199 158 P CA 0.543 63.426 63.100 -0.362 0.000 0.763 158 P CB 0.366 31.878 31.700 -0.314 0.000 0.790 159 I N 4.725 124.956 120.570 -0.565 0.000 2.418 159 I HA 0.292 4.460 4.170 -0.002 0.000 0.287 159 I C -0.430 175.347 176.117 -0.566 0.000 1.008 159 I CA -0.877 60.167 61.300 -0.427 0.000 1.104 159 I CB 1.077 38.855 38.000 -0.370 0.000 1.264 159 I HN 0.261 nan 8.210 nan 0.000 0.438 160 Y N 5.358 125.540 120.300 -0.197 0.000 2.330 160 Y HA 0.572 5.121 4.550 -0.002 0.000 0.336 160 Y C 0.001 175.776 175.900 -0.209 0.000 1.036 160 Y CA -0.942 57.051 58.100 -0.179 0.000 1.125 160 Y CB 1.564 39.954 38.460 -0.116 0.000 1.194 160 Y HN 0.157 nan 8.280 nan 0.000 0.469 161 V N 3.538 123.415 119.914 -0.063 0.000 2.483 161 V HA 0.241 4.360 4.120 -0.002 0.000 0.297 161 V C -0.778 175.326 176.094 0.016 0.000 1.027 161 V CA -1.154 61.098 62.300 -0.080 0.000 0.855 161 V CB 1.442 33.167 31.823 -0.163 0.000 0.995 161 V HN 0.908 nan 8.190 nan 0.000 0.424 162 D N 3.925 124.342 120.400 0.030 0.000 2.837 162 D HA -0.183 4.456 4.640 -0.002 0.000 0.230 162 D C 1.282 177.608 176.300 0.044 0.000 1.152 162 D CA 1.742 55.766 54.000 0.039 0.000 0.736 162 D CB -1.274 39.557 40.800 0.052 0.000 1.084 162 D HN 1.485 nan 8.370 nan 0.000 0.429 163 G N -0.356 108.477 108.800 0.056 0.000 2.155 163 G HA2 -0.372 3.586 3.960 -0.002 0.000 0.257 163 G HA3 -0.372 3.586 3.960 -0.002 0.000 0.257 163 G C 0.206 175.211 174.900 0.174 0.000 0.983 163 G CA 0.733 45.866 45.100 0.055 0.000 0.676 163 G HN 0.624 nan 8.290 nan 0.000 0.528 164 K N 0.548 121.063 120.400 0.192 0.000 2.376 164 K HA 0.402 4.720 4.320 -0.002 0.000 0.257 164 K C -1.120 175.486 176.600 0.009 0.000 0.939 164 K CA -0.842 55.528 56.287 0.138 0.000 0.809 164 K CB 1.145 33.675 32.500 0.050 0.000 1.121 164 K HN 0.016 nan 8.250 nan 0.000 0.425 165 D N 3.545 123.862 120.400 -0.139 0.000 2.382 165 D HA -0.035 4.603 4.640 -0.002 0.000 0.259 165 D C 1.186 177.308 176.300 -0.297 0.000 1.224 165 D CA -0.113 53.598 54.000 -0.481 0.000 0.894 165 D CB 1.218 41.737 40.800 -0.469 0.000 1.127 165 D HN 0.342 nan 8.370 nan 0.000 0.487 166 V N 2.327 122.030 119.914 -0.352 0.000 3.217 166 V HA -0.114 4.005 4.120 -0.002 0.000 0.264 166 V C 2.003 177.953 176.094 -0.240 0.000 1.135 166 V CA 0.352 62.469 62.300 -0.305 0.000 1.142 166 V CB -0.515 31.071 31.823 -0.394 0.000 0.754 166 V HN 0.428 nan 8.190 nan 0.000 0.484 167 M N 0.878 120.345 119.600 -0.222 0.000 2.108 167 M HA -0.016 4.463 4.480 -0.002 0.000 0.261 167 M C 0.216 176.484 176.300 -0.053 0.000 1.066 167 M CA 1.705 56.928 55.300 -0.128 0.000 1.107 167 M CB -2.641 29.875 32.600 -0.140 0.000 1.356 167 M HN 0.345 nan 8.290 nan 0.000 0.406 168 P HA -0.025 nan 4.420 nan 0.000 0.218 168 P C 1.298 178.627 177.300 0.049 0.000 1.149 168 P CA 1.770 64.871 63.100 0.001 0.000 0.817 168 P CB -0.108 31.587 31.700 -0.008 0.000 0.785 169 A N -0.726 122.107 122.820 0.023 0.000 1.929 169 A HA -0.113 4.206 4.320 -0.002 0.000 0.216 169 A C 2.275 180.036 177.584 0.296 0.000 1.176 169 A CA 1.452 53.565 52.037 0.126 0.000 0.628 169 A CB -1.600 17.392 19.000 -0.013 0.000 0.816 169 A HN 0.000 nan 8.150 nan 0.000 0.444 170 V N 1.125 121.136 119.914 0.162 0.000 2.307 170 V HA -0.234 3.885 4.120 -0.002 0.000 0.245 170 V C 2.162 178.442 176.094 0.310 0.000 1.045 170 V CA 2.098 64.611 62.300 0.356 0.000 1.024 170 V CB -0.880 31.081 31.823 0.229 0.000 0.651 170 V HN 0.553 nan 8.190 nan 0.000 0.449 171 N N 0.266 119.082 118.700 0.194 0.000 2.309 171 N HA -0.152 4.587 4.740 -0.002 0.000 0.182 171 N C 1.798 177.413 175.510 0.174 0.000 1.018 171 N CA 1.255 54.408 53.050 0.172 0.000 0.876 171 N CB -0.286 38.267 38.487 0.110 0.000 0.972 171 N HN 0.586 nan 8.380 nan 0.000 0.434 172 K N 0.987 121.492 120.400 0.175 0.000 2.057 172 K HA -0.005 4.314 4.320 -0.002 0.000 0.206 172 K C 1.649 178.347 176.600 0.163 0.000 1.050 172 K CA 0.838 57.214 56.287 0.148 0.000 0.935 172 K CB 0.056 32.641 32.500 0.141 0.000 0.715 172 K HN -0.145 nan 8.250 nan 0.000 0.439 173 V N 1.643 121.697 119.914 0.232 0.000 2.453 173 V HA -0.183 3.936 4.120 -0.002 0.000 0.247 173 V C 2.275 178.505 176.094 0.226 0.000 1.048 173 V CA 1.343 63.775 62.300 0.220 0.000 1.049 173 V CB -0.298 31.669 31.823 0.239 0.000 0.672 173 V HN 0.325 nan 8.190 nan 0.000 0.457 174 L N 0.077 121.448 121.223 0.248 0.000 2.131 174 L HA -0.209 4.129 4.340 -0.002 0.000 0.210 174 L C 2.265 179.270 176.870 0.224 0.000 1.092 174 L CA 2.071 57.071 54.840 0.267 0.000 0.759 174 L CB -0.485 41.776 42.059 0.335 0.000 0.903 174 L HN 0.437 nan 8.230 nan 0.000 0.435 175 D N -0.769 119.722 120.400 0.151 0.000 2.149 175 D HA -0.233 4.405 4.640 -0.002 0.000 0.201 175 D C 2.240 178.570 176.300 0.050 0.000 0.972 175 D CA 0.784 54.808 54.000 0.040 0.000 0.835 175 D CB 0.147 40.972 40.800 0.041 0.000 0.966 175 D HN 0.194 nan 8.370 nan 0.000 0.476 176 Q N -0.492 119.375 119.800 0.112 0.000 2.119 176 Q HA -0.155 4.184 4.340 -0.002 0.000 0.201 176 Q C 2.049 178.243 176.000 0.323 0.000 0.972 176 Q CA 1.007 56.898 55.803 0.147 0.000 0.847 176 Q CB -0.020 28.753 28.738 0.058 0.000 0.903 176 Q HN 0.377 nan 8.270 nan 0.000 0.433 177 M N -0.212 119.564 119.600 0.293 0.000 2.132 177 M HA -0.152 4.327 4.480 -0.002 0.000 0.263 177 M C 2.399 178.757 176.300 0.097 0.000 1.065 177 M CA 1.428 56.837 55.300 0.182 0.000 1.122 177 M CB -0.236 32.359 32.600 -0.007 0.000 1.365 177 M HN 0.145 nan 8.290 nan 0.000 0.411 178 R N -0.234 120.288 120.500 0.037 0.000 2.070 178 R HA -0.178 4.161 4.340 -0.002 0.000 0.233 178 R C 2.387 178.652 176.300 -0.060 0.000 1.137 178 R CA 2.141 58.170 56.100 -0.117 0.000 0.945 178 R CB -0.526 29.428 30.300 -0.576 0.000 0.845 178 R HN 0.287 nan 8.270 nan 0.000 0.430 179 S N -0.275 115.425 115.700 -0.001 0.000 2.359 179 S HA -0.205 4.263 4.470 -0.002 0.000 0.224 179 S C 1.785 176.457 174.600 0.120 0.000 1.035 179 S CA 1.514 59.747 58.200 0.054 0.000 1.018 179 S CB -0.502 62.751 63.200 0.088 0.000 0.876 179 S HN 0.483 nan 8.310 nan 0.000 0.448 180 F N 2.683 122.662 119.950 0.049 0.000 2.113 180 F HA -0.028 4.497 4.527 -0.002 0.000 0.297 180 F C 2.673 178.418 175.800 -0.091 0.000 1.103 180 F CA 1.917 59.923 58.000 0.010 0.000 1.248 180 F CB -0.862 38.202 39.000 0.106 0.000 0.999 180 F HN 0.409 nan 8.300 nan 0.000 0.475 181 S N -0.488 115.128 115.700 -0.140 0.000 2.382 181 S HA -0.184 4.284 4.470 -0.002 0.000 0.228 181 S C 1.872 176.349 174.600 -0.206 0.000 1.027 181 S CA 1.232 59.288 58.200 -0.240 0.000 0.991 181 S CB -0.631 62.499 63.200 -0.117 0.000 0.823 181 S HN 0.419 nan 8.310 nan 0.000 0.469 182 E N 1.756 121.886 120.200 -0.118 0.000 2.106 182 E HA -0.002 4.347 4.350 -0.002 0.000 0.192 182 E C 2.031 178.579 176.600 -0.087 0.000 0.984 182 E CA 0.888 57.243 56.400 -0.075 0.000 0.806 182 E CB -0.237 29.439 29.700 -0.039 0.000 0.750 182 E HN 0.665 nan 8.360 nan 0.000 0.458 183 K N 0.255 120.589 120.400 -0.110 0.000 2.148 183 K HA -0.046 4.273 4.320 -0.002 0.000 0.204 183 K C 2.152 178.699 176.600 -0.090 0.000 1.050 183 K CA 0.845 57.106 56.287 -0.043 0.000 0.942 183 K CB 0.100 32.656 32.500 0.094 0.000 0.724 183 K HN -0.031 nan 8.250 nan 0.000 0.446 184 V N 1.106 120.837 119.914 -0.304 0.000 2.407 184 V HA -0.160 3.959 4.120 -0.002 0.000 0.245 184 V C 2.146 178.143 176.094 -0.162 0.000 1.041 184 V CA 1.429 63.554 62.300 -0.293 0.000 1.040 184 V CB -0.393 31.109 31.823 -0.535 0.000 0.671 184 V HN 0.236 nan 8.190 nan 0.000 0.455 185 R N 0.731 121.140 120.500 -0.151 0.000 2.075 185 R HA -0.122 4.216 4.340 -0.002 0.000 0.232 185 R C 2.395 178.659 176.300 -0.061 0.000 1.126 185 R CA 1.915 57.959 56.100 -0.094 0.000 0.963 185 R CB -0.691 29.565 30.300 -0.075 0.000 0.858 185 R HN 0.707 nan 8.270 nan 0.000 0.435 186 T N -3.245 111.280 114.554 -0.049 0.000 3.085 186 T HA 0.127 4.475 4.350 -0.002 0.000 0.263 186 T C 1.434 176.120 174.700 -0.024 0.000 1.127 186 T CA 0.713 62.796 62.100 -0.029 0.000 1.103 186 T CB 0.483 69.340 68.868 -0.018 0.000 0.921 186 T HN 0.432 nan 8.240 nan 0.000 0.510 187 G N 1.036 109.821 108.800 -0.025 0.000 2.157 187 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.239 187 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.239 187 G C 0.536 175.439 174.900 0.004 0.000 0.982 187 G CA 0.461 45.552 45.100 -0.014 0.000 0.650 187 G HN 0.564 nan 8.290 nan 0.000 0.527 188 E N -0.942 119.268 120.200 0.016 0.000 2.072 188 E HA -0.062 4.286 4.350 -0.002 0.000 0.191 188 E C 0.732 177.354 176.600 0.035 0.000 0.985 188 E CA 0.047 56.459 56.400 0.020 0.000 0.801 188 E CB -0.006 29.713 29.700 0.031 0.000 0.750 188 E HN 0.509 nan 8.360 nan 0.000 0.452 189 W N 2.809 124.046 121.300 -0.104 0.000 2.529 189 W HA 0.080 4.738 4.660 -0.002 0.000 0.319 189 W C -0.504 175.965 176.519 -0.083 0.000 1.362 189 W CA -0.148 57.138 57.345 -0.098 0.000 1.348 189 W CB 0.508 29.857 29.460 -0.186 0.000 1.403 189 W HN -0.159 nan 8.180 nan 0.000 0.519 190 K N 3.684 123.927 120.400 -0.263 0.000 2.123 190 K HA 0.567 4.885 4.320 -0.002 0.000 0.248 190 K C 0.563 177.054 176.600 -0.182 0.000 0.969 190 K CA -0.576 55.619 56.287 -0.152 0.000 0.882 190 K CB 1.126 33.540 32.500 -0.144 0.000 1.080 190 K HN 0.539 nan 8.250 nan 0.000 0.441 191 G N -0.473 108.285 108.800 -0.069 0.000 2.543 191 G HA2 0.025 3.983 3.960 -0.002 0.000 0.290 191 G HA3 0.025 3.983 3.960 -0.002 0.000 0.290 191 G C 0.546 175.497 174.900 0.085 0.000 1.310 191 G CA -0.008 45.017 45.100 -0.124 0.000 1.025 191 G HN 0.740 nan 8.290 nan 0.000 0.502 192 H N -0.926 118.295 119.070 0.250 0.000 2.456 192 H HA -0.102 4.452 4.556 -0.002 0.000 0.296 192 H C 2.533 177.946 175.328 0.142 0.000 1.079 192 H CA 2.164 58.342 56.048 0.216 0.000 1.322 192 H CB 0.086 30.043 29.762 0.325 0.000 1.388 192 H HN 0.436 nan 8.280 nan 0.000 0.538 193 T N -3.937 110.716 114.554 0.165 0.000 3.163 193 T HA 0.287 4.636 4.350 -0.002 0.000 0.252 193 T C 1.550 176.267 174.700 0.028 0.000 1.056 193 T CA 0.342 62.478 62.100 0.060 0.000 0.947 193 T CB -0.091 68.857 68.868 0.134 0.000 1.016 193 T HN 0.483 nan 8.240 nan 0.000 0.554 194 G N 1.406 110.215 108.800 0.016 0.000 2.157 194 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.248 194 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.248 194 G C -0.056 174.847 174.900 0.005 0.000 0.979 194 G CA -0.100 44.993 45.100 -0.011 0.000 0.650 194 G HN 0.630 nan 8.290 nan 0.000 0.529 195 K N 0.754 121.177 120.400 0.039 0.000 2.218 195 K HA 0.643 4.961 4.320 -0.002 0.000 0.276 195 K C 0.876 177.493 176.600 0.028 0.000 1.022 195 K CA 0.092 56.403 56.287 0.039 0.000 0.946 195 K CB 1.309 33.850 32.500 0.067 0.000 1.000 195 K HN 0.475 nan 8.250 nan 0.000 0.468 196 A N 3.320 126.146 122.820 0.010 0.000 2.425 196 A HA 0.162 4.481 4.320 -0.002 0.000 0.242 196 A C 0.211 177.798 177.584 0.004 0.000 1.077 196 A CA -0.444 51.596 52.037 0.006 0.000 0.781 196 A CB 0.109 19.101 19.000 -0.013 0.000 1.020 196 A HN 0.561 nan 8.150 nan 0.000 0.494 197 I N 2.219 122.794 120.570 0.009 0.000 2.533 197 I HA 0.122 4.291 4.170 -0.002 0.000 0.284 197 I C 1.154 177.212 176.117 -0.099 0.000 1.109 197 I CA 0.513 61.799 61.300 -0.023 0.000 1.412 197 I CB 0.357 38.341 38.000 -0.027 0.000 1.396 197 I HN 0.746 nan 8.210 nan 0.000 0.543 198 R N 4.390 124.791 120.500 -0.165 0.000 2.316 198 R HA 0.179 4.518 4.340 -0.002 0.000 0.201 198 R C -0.110 175.883 176.300 -0.511 0.000 0.888 198 R CA 0.241 56.134 56.100 -0.346 0.000 1.041 198 R CB 0.544 30.578 30.300 -0.444 0.000 1.115 198 R HN 0.580 nan 8.270 nan 0.000 0.559 199 H N -0.025 118.994 119.070 -0.085 0.000 2.589 199 H HA 0.368 4.922 4.556 -0.002 0.000 0.351 199 H C -0.817 174.398 175.328 -0.189 0.000 1.074 199 H CA -0.664 55.328 56.048 -0.094 0.000 1.203 199 H CB 2.712 32.372 29.762 -0.170 0.000 1.558 199 H HN -0.280 nan 8.280 nan 0.000 0.522 200 V N 4.253 124.139 119.914 -0.047 0.000 2.326 200 V HA 0.142 4.260 4.120 -0.002 0.000 0.281 200 V C 0.045 175.990 176.094 -0.248 0.000 1.015 200 V CA -0.720 61.468 62.300 -0.187 0.000 0.823 200 V CB 1.522 33.235 31.823 -0.183 0.000 1.009 200 V HN 0.453 nan 8.190 nan 0.000 0.436 201 V N 4.579 124.275 119.914 -0.363 0.000 2.333 201 V HA 0.324 4.443 4.120 -0.002 0.000 0.274 201 V C 0.208 176.156 176.094 -0.243 0.000 1.028 201 V CA -0.598 61.491 62.300 -0.351 0.000 0.851 201 V CB 1.289 32.822 31.823 -0.483 0.000 1.000 201 V HN 0.882 nan 8.190 nan 0.000 0.456 202 N N 4.791 123.316 118.700 -0.292 0.000 2.422 202 N HA 0.455 5.193 4.740 -0.002 0.000 0.264 202 N C -0.753 174.753 175.510 -0.006 0.000 1.063 202 N CA -0.275 52.703 53.050 -0.121 0.000 0.959 202 N CB 0.703 39.158 38.487 -0.053 0.000 1.087 202 N HN 0.634 nan 8.380 nan 0.000 0.483 203 I N 2.938 123.526 120.570 0.031 0.000 2.359 203 I HA 0.592 4.760 4.170 -0.002 0.000 0.284 203 I C 0.581 176.710 176.117 0.020 0.000 1.018 203 I CA -0.543 60.781 61.300 0.040 0.000 1.173 203 I CB 1.252 39.283 38.000 0.052 0.000 1.326 203 I HN 0.587 nan 8.210 nan 0.000 0.462 204 G N 6.079 114.902 108.800 0.038 0.000 2.519 204 G HA2 0.549 4.508 3.960 -0.002 0.000 0.292 204 G HA3 0.549 4.508 3.960 -0.002 0.000 0.292 204 G C -1.989 172.932 174.900 0.036 0.000 1.507 204 G CA -0.467 44.644 45.100 0.019 0.000 0.806 204 G HN 0.437 nan 8.290 nan 0.000 0.523 205 I N 0.367 120.943 120.570 0.011 0.000 2.785 205 I HA 0.629 4.798 4.170 -0.002 0.000 0.302 205 I C 1.241 177.348 176.117 -0.017 0.000 1.069 205 I CA 0.725 62.029 61.300 0.008 0.000 1.045 205 I CB 2.018 40.020 38.000 0.004 0.000 1.236 205 I HN 1.572 nan 8.210 nan 0.000 0.429 206 G N 3.997 112.776 108.800 -0.035 0.000 2.646 206 G HA2 -0.373 3.585 3.960 -0.002 0.000 0.324 206 G HA3 -0.373 3.585 3.960 -0.002 0.000 0.324 206 G C 0.986 175.835 174.900 -0.086 0.000 1.195 206 G CA 0.577 45.636 45.100 -0.070 0.000 0.976 206 G HN 1.128 nan 8.290 nan 0.000 0.546 207 G N -0.525 108.227 108.800 -0.079 0.000 2.470 207 G HA2 0.174 4.132 3.960 -0.002 0.000 0.220 207 G HA3 0.174 4.132 3.960 -0.002 0.000 0.220 207 G C 1.562 176.423 174.900 -0.065 0.000 1.121 207 G CA 1.860 46.910 45.100 -0.084 0.000 0.766 207 G HN 1.184 nan 8.290 nan 0.000 0.553 208 S N -0.588 115.090 115.700 -0.036 0.000 2.583 208 S HA 0.254 4.723 4.470 -0.002 0.000 0.239 208 S C 0.684 175.282 174.600 -0.002 0.000 0.966 208 S CA 0.286 58.471 58.200 -0.025 0.000 0.973 208 S CB 0.365 63.574 63.200 0.014 0.000 0.794 208 S HN 0.576 nan 8.310 nan 0.000 0.463 209 D N 0.323 120.708 120.400 -0.024 0.000 2.690 209 D HA 0.167 4.806 4.640 -0.002 0.000 0.235 209 D C 1.485 177.712 176.300 -0.122 0.000 1.327 209 D CA -0.114 53.870 54.000 -0.026 0.000 1.264 209 D CB -0.429 40.372 40.800 0.001 0.000 1.574 209 D HN 0.150 nan 8.370 nan 0.000 0.421 210 L N 0.810 121.976 121.223 -0.096 0.000 2.043 210 L HA 0.042 4.380 4.340 -0.002 0.000 0.212 210 L C 2.483 179.368 176.870 0.024 0.000 1.075 210 L CA 1.711 56.511 54.840 -0.067 0.000 0.752 210 L CB -0.804 41.218 42.059 -0.063 0.000 0.891 210 L HN 0.250 nan 8.230 nan 0.000 0.432 211 G N 0.343 109.192 108.800 0.082 0.000 2.434 211 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.214 211 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.214 211 G C -0.655 174.080 174.900 -0.275 0.000 1.202 211 G CA 0.664 45.702 45.100 -0.102 0.000 0.788 211 G HN 0.289 nan 8.290 nan 0.000 0.539 212 P HA -0.060 nan 4.420 nan 0.000 0.216 212 P C 2.189 179.221 177.300 -0.447 0.000 1.153 212 P CA 0.941 63.953 63.100 -0.146 0.000 0.858 212 P CB -0.065 31.676 31.700 0.068 0.000 0.789 213 V N -0.394 119.036 119.914 -0.807 0.000 2.244 213 V HA -0.250 3.869 4.120 -0.002 0.000 0.244 213 V C 2.445 178.183 176.094 -0.592 0.000 1.042 213 V CA 1.865 63.510 62.300 -1.092 0.000 1.006 213 V CB -1.141 30.159 31.823 -0.871 0.000 0.641 213 V HN 0.161 nan 8.190 nan 0.000 0.446 214 M N 0.619 119.936 119.600 -0.472 0.000 2.082 214 M HA -0.208 4.271 4.480 -0.002 0.000 0.258 214 M C 2.137 178.227 176.300 -0.350 0.000 1.069 214 M CA 2.836 57.885 55.300 -0.419 0.000 1.102 214 M CB -0.871 31.457 32.600 -0.453 0.000 1.336 214 M HN 0.340 nan 8.290 nan 0.000 0.404 215 A N -0.203 122.399 122.820 -0.363 0.000 1.930 215 A HA -0.131 4.187 4.320 -0.002 0.000 0.217 215 A C 2.121 179.612 177.584 -0.155 0.000 1.175 215 A CA 2.382 54.252 52.037 -0.279 0.000 0.627 215 A CB -1.281 17.528 19.000 -0.318 0.000 0.815 215 A HN 0.724 nan 8.150 nan 0.000 0.443 216 T N -2.618 111.869 114.554 -0.111 0.000 2.904 216 T HA -0.069 4.279 4.350 -0.002 0.000 0.267 216 T C 1.558 176.262 174.700 0.006 0.000 1.059 216 T CA 1.294 63.395 62.100 0.001 0.000 1.137 216 T CB -0.171 68.788 68.868 0.152 0.000 0.879 216 T HN 0.372 nan 8.240 nan 0.000 0.467 217 E N 1.695 121.878 120.200 -0.029 0.000 2.072 217 E HA 0.133 4.482 4.350 -0.002 0.000 0.190 217 E C 2.611 179.279 176.600 0.113 0.000 0.982 217 E CA 1.216 57.670 56.400 0.090 0.000 0.803 217 E CB -0.639 29.076 29.700 0.025 0.000 0.755 217 E HN 0.663 nan 8.360 nan 0.000 0.453 218 A N 0.804 123.627 122.820 0.004 0.000 1.969 218 A HA -0.057 4.261 4.320 -0.002 0.000 0.218 218 A C 1.878 179.422 177.584 -0.067 0.000 1.169 218 A CA 0.827 52.878 52.037 0.024 0.000 0.635 218 A CB -0.244 18.727 19.000 -0.050 0.000 0.810 218 A HN 0.172 nan 8.150 nan 0.000 0.445 219 L N -0.821 120.351 121.223 -0.085 0.000 3.062 219 L HA 0.199 4.537 4.340 -0.002 0.000 0.255 219 L C 1.586 178.445 176.870 -0.018 0.000 1.274 219 L CA -0.118 54.720 54.840 -0.003 0.000 1.047 219 L CB 0.045 42.080 42.059 -0.040 0.000 1.402 219 L HN 0.373 nan 8.230 nan 0.000 0.550 220 K N 2.133 122.379 120.400 -0.256 0.000 2.147 220 K HA -0.088 4.231 4.320 -0.002 0.000 0.205 220 K C -0.630 175.801 176.600 -0.282 0.000 1.049 220 K CA 1.116 57.266 56.287 -0.229 0.000 0.936 220 K CB -0.238 32.174 32.500 -0.147 0.000 0.722 220 K HN 0.233 nan 8.250 nan 0.000 0.446 221 P HA -0.078 nan 4.420 nan 0.000 0.241 221 P C 0.162 177.105 177.300 -0.595 0.000 1.191 221 P CA 0.800 63.593 63.100 -0.512 0.000 0.771 221 P CB 0.015 31.346 31.700 -0.616 0.000 0.929 222 F N 0.114 119.968 119.950 -0.159 0.000 2.653 222 F HA 0.139 4.664 4.527 -0.002 0.000 0.304 222 F C 1.568 177.324 175.800 -0.073 0.000 1.092 222 F CA -0.364 57.577 58.000 -0.097 0.000 1.279 222 F CB -0.132 38.812 39.000 -0.093 0.000 1.044 222 F HN -0.132 nan 8.300 nan 0.000 0.564 223 S N -0.313 115.410 115.700 0.038 0.000 2.652 223 S HA 0.257 4.726 4.470 -0.002 0.000 0.270 223 S C -0.201 174.392 174.600 -0.011 0.000 1.243 223 S CA -0.759 57.451 58.200 0.017 0.000 0.999 223 S CB 1.424 64.623 63.200 -0.002 0.000 0.973 223 S HN 0.299 nan 8.310 nan 0.000 0.544 224 Q N 0.750 120.542 119.800 -0.014 0.000 2.377 224 Q HA 0.235 4.574 4.340 -0.002 0.000 0.249 224 Q C 0.788 176.764 176.000 -0.041 0.000 1.005 224 Q CA -0.882 54.904 55.803 -0.028 0.000 0.912 224 Q CB 0.489 29.207 28.738 -0.032 0.000 1.223 224 Q HN 0.600 nan 8.270 nan 0.000 0.459 225 R N 2.179 122.654 120.500 -0.043 0.000 2.127 225 R HA -0.154 4.184 4.340 -0.002 0.000 0.238 225 R C 0.869 177.136 176.300 -0.055 0.000 1.134 225 R CA 1.485 57.558 56.100 -0.045 0.000 0.975 225 R CB -0.273 30.002 30.300 -0.042 0.000 0.865 225 R HN 0.735 nan 8.270 nan 0.000 0.447 226 D N -0.203 120.159 120.400 -0.062 0.000 2.378 226 D HA -0.080 4.558 4.640 -0.002 0.000 0.227 226 D C 0.372 176.604 176.300 -0.114 0.000 1.012 226 D CA 0.295 54.247 54.000 -0.081 0.000 0.905 226 D CB -0.197 40.559 40.800 -0.073 0.000 0.895 226 D HN 0.125 nan 8.370 nan 0.000 0.532 227 L N 1.007 122.169 121.223 -0.101 0.000 2.301 227 L HA 0.286 4.625 4.340 -0.002 0.000 0.278 227 L C -0.312 176.499 176.870 -0.098 0.000 1.022 227 L CA -0.596 54.174 54.840 -0.117 0.000 0.854 227 L CB 1.483 43.480 42.059 -0.103 0.000 1.226 227 L HN -0.180 nan 8.230 nan 0.000 0.429 228 S N 4.409 120.052 115.700 -0.094 0.000 2.474 228 S HA 0.384 4.853 4.470 -0.002 0.000 0.276 228 S C -0.012 174.525 174.600 -0.106 0.000 1.227 228 S CA -0.518 57.647 58.200 -0.059 0.000 1.050 228 S CB 0.730 64.001 63.200 0.119 0.000 0.939 228 S HN 0.300 nan 8.310 nan 0.000 0.490 229 L N 5.268 126.354 121.223 -0.229 0.000 2.292 229 L HA 0.409 4.747 4.340 -0.002 0.000 0.284 229 L C 0.293 176.804 176.870 -0.599 0.000 1.065 229 L CA 0.037 54.670 54.840 -0.345 0.000 0.806 229 L CB 0.492 42.430 42.059 -0.202 0.000 1.175 229 L HN 0.681 nan 8.230 nan 0.000 0.431 230 H N 4.007 122.713 119.070 -0.607 0.000 2.637 230 H HA 0.424 4.979 4.556 -0.002 0.000 0.363 230 H C -1.329 173.510 175.328 -0.815 0.000 1.131 230 H CA -0.456 55.303 56.048 -0.480 0.000 1.183 230 H CB 2.222 31.802 29.762 -0.302 0.000 1.637 230 H HN 0.304 nan 8.280 nan 0.000 0.531 231 F N 1.282 121.225 119.950 -0.012 0.000 2.500 231 F HA 0.231 4.757 4.527 -0.002 0.000 0.349 231 F C -0.115 175.546 175.800 -0.233 0.000 1.127 231 F CA -0.779 57.179 58.000 -0.071 0.000 0.998 231 F CB 1.552 40.531 39.000 -0.036 0.000 1.237 231 F HN 0.129 nan 8.300 nan 0.000 0.439 232 V N 3.135 123.005 119.914 -0.073 0.000 2.350 232 V HA 0.332 4.451 4.120 -0.002 0.000 0.276 232 V C 0.302 176.433 176.094 0.063 0.000 1.028 232 V CA 0.097 62.295 62.300 -0.171 0.000 0.860 232 V CB 1.029 32.819 31.823 -0.055 0.000 0.990 232 V HN 0.942 nan 8.190 nan 0.000 0.453 233 S N 2.983 118.843 115.700 0.266 0.000 3.056 233 S HA 0.156 4.624 4.470 -0.002 0.000 0.255 233 S C 0.756 175.480 174.600 0.206 0.000 1.079 233 S CA -0.237 58.102 58.200 0.231 0.000 0.810 233 S CB -0.105 63.221 63.200 0.211 0.000 0.810 233 S HN 0.546 nan 8.310 nan 0.000 0.477 234 N N 1.827 120.703 118.700 0.294 0.000 2.492 234 N HA 0.133 4.872 4.740 -0.002 0.000 0.260 234 N C 0.537 176.111 175.510 0.107 0.000 1.215 234 N CA 0.195 53.300 53.050 0.091 0.000 0.923 234 N CB 1.492 39.925 38.487 -0.091 0.000 1.092 234 N HN 0.153 nan 8.380 nan 0.000 0.448 235 V N 1.978 121.923 119.914 0.051 0.000 3.573 235 V HA -0.019 4.099 4.120 -0.002 0.000 0.270 235 V C 0.305 176.429 176.094 0.051 0.000 1.221 235 V CA 0.251 62.580 62.300 0.048 0.000 1.163 235 V CB -0.795 31.042 31.823 0.024 0.000 0.847 235 V HN 0.621 nan 8.190 nan 0.000 0.468 236 D N 0.462 120.889 120.400 0.044 0.000 2.401 236 D HA 0.094 4.732 4.640 -0.002 0.000 0.254 236 D C 1.495 177.840 176.300 0.076 0.000 1.192 236 D CA 0.863 54.888 54.000 0.041 0.000 0.885 236 D CB 1.636 42.440 40.800 0.007 0.000 1.147 236 D HN 0.291 nan 8.370 nan 0.000 0.478 237 G N 3.324 112.166 108.800 0.070 0.000 2.517 237 G HA2 -0.317 3.641 3.960 -0.002 0.000 0.222 237 G HA3 -0.317 3.641 3.960 -0.002 0.000 0.222 237 G C 1.473 176.426 174.900 0.089 0.000 1.109 237 G CA 1.225 46.371 45.100 0.076 0.000 0.746 237 G HN 0.577 nan 8.290 nan 0.000 0.576 238 T N -0.059 114.547 114.554 0.087 0.000 2.720 238 T HA -0.161 4.187 4.350 -0.002 0.000 0.268 238 T C 2.105 176.904 174.700 0.166 0.000 1.037 238 T CA 1.592 63.750 62.100 0.098 0.000 1.144 238 T CB -0.326 68.584 68.868 0.069 0.000 0.864 238 T HN 0.377 nan 8.240 nan 0.000 0.444 239 H N 0.314 119.414 119.070 0.050 0.000 2.319 239 H HA 0.005 4.560 4.556 -0.003 0.000 0.299 239 H C 2.096 177.463 175.328 0.064 0.000 1.092 239 H CA 1.047 57.132 56.048 0.062 0.000 1.302 239 H CB -0.600 29.200 29.762 0.063 0.000 1.373 239 H HN 0.239 nan 8.280 nan 0.000 0.497 240 I N 0.370 121.023 120.570 0.139 0.000 2.286 240 I HA -0.089 4.079 4.170 -0.002 0.000 0.245 240 I C 2.376 178.527 176.117 0.058 0.000 1.104 240 I CA 1.410 62.753 61.300 0.071 0.000 1.397 240 I CB -0.931 37.114 38.000 0.074 0.000 1.072 240 I HN 0.241 nan 8.210 nan 0.000 0.417 241 A N 0.009 122.871 122.820 0.069 0.000 1.908 241 A HA -0.185 4.134 4.320 -0.002 0.000 0.218 241 A C 2.181 179.791 177.584 0.042 0.000 1.181 241 A CA 1.741 53.810 52.037 0.052 0.000 0.627 241 A CB -0.659 18.375 19.000 0.056 0.000 0.818 241 A HN 0.469 nan 8.150 nan 0.000 0.445 242 E N -0.322 119.916 120.200 0.063 0.000 2.150 242 E HA -0.071 4.278 4.350 -0.002 0.000 0.193 242 E C 2.146 178.762 176.600 0.028 0.000 0.985 242 E CA 1.030 57.465 56.400 0.059 0.000 0.814 242 E CB -0.383 29.379 29.700 0.104 0.000 0.752 242 E HN 0.389 nan 8.360 nan 0.000 0.466 243 V N 1.003 120.919 119.914 0.003 0.000 2.453 243 V HA -0.193 3.925 4.120 -0.002 0.000 0.247 243 V C 2.200 178.197 176.094 -0.161 0.000 1.048 243 V CA 0.891 63.143 62.300 -0.079 0.000 1.049 243 V CB -0.258 31.505 31.823 -0.099 0.000 0.672 243 V HN 0.168 nan 8.190 nan 0.000 0.457 244 L N -0.179 121.001 121.223 -0.071 0.000 2.201 244 L HA -0.102 4.237 4.340 -0.002 0.000 0.212 244 L C 2.234 179.052 176.870 -0.087 0.000 1.105 244 L CA 1.708 56.509 54.840 -0.064 0.000 0.775 244 L CB -0.885 41.175 42.059 0.002 0.000 0.913 244 L HN 0.296 nan 8.230 nan 0.000 0.440 245 K N -1.439 118.926 120.400 -0.059 0.000 2.243 245 K HA 0.060 4.379 4.320 -0.002 0.000 0.201 245 K C 1.766 178.323 176.600 -0.072 0.000 1.051 245 K CA 0.940 57.200 56.287 -0.044 0.000 0.970 245 K CB 0.087 32.582 32.500 -0.007 0.000 0.755 245 K HN 0.195 nan 8.250 nan 0.000 0.465 246 S N 0.997 116.633 115.700 -0.107 0.000 2.575 246 S HA 0.131 4.600 4.470 -0.002 0.000 0.215 246 S C 0.763 175.166 174.600 -0.328 0.000 0.966 246 S CA -0.145 57.991 58.200 -0.107 0.000 0.911 246 S CB -0.237 62.986 63.200 0.038 0.000 0.780 246 S HN 0.293 nan 8.310 nan 0.000 0.514 247 I N -1.299 118.984 120.570 -0.479 0.000 2.797 247 I HA 0.653 4.821 4.170 -0.002 0.000 0.307 247 I C -1.286 174.586 176.117 -0.409 0.000 1.033 247 I CA -1.065 59.756 61.300 -0.798 0.000 1.071 247 I CB 1.647 39.142 38.000 -0.841 0.000 1.255 247 I HN -0.262 nan 8.210 nan 0.000 0.445 248 D N 3.964 124.197 120.400 -0.277 0.000 2.485 248 D HA 0.260 4.899 4.640 -0.002 0.000 0.229 248 D C 0.779 177.010 176.300 -0.115 0.000 1.101 248 D CA -0.382 53.562 54.000 -0.094 0.000 0.906 248 D CB 0.923 41.775 40.800 0.086 0.000 1.019 248 D HN 0.740 nan 8.370 nan 0.000 0.516 249 I N 2.682 123.095 120.570 -0.262 0.000 2.381 249 I HA -0.288 3.881 4.170 -0.002 0.000 0.255 249 I C 1.583 177.642 176.117 -0.097 0.000 1.140 249 I CA 1.400 62.576 61.300 -0.207 0.000 1.404 249 I CB 0.319 38.161 38.000 -0.263 0.000 1.075 249 I HN 0.448 nan 8.210 nan 0.000 0.433 250 E N 0.389 120.542 120.200 -0.078 0.000 2.204 250 E HA -0.117 4.231 4.350 -0.002 0.000 0.194 250 E C 1.417 178.192 176.600 0.292 0.000 0.989 250 E CA 0.998 57.495 56.400 0.161 0.000 0.824 250 E CB -0.082 29.704 29.700 0.144 0.000 0.756 250 E HN 0.570 nan 8.360 nan 0.000 0.477 251 A N 1.165 124.082 122.820 0.162 0.000 2.708 251 A HA 0.181 4.499 4.320 -0.002 0.000 0.293 251 A C -0.057 177.586 177.584 0.098 0.000 1.303 251 A CA -0.232 51.880 52.037 0.125 0.000 0.949 251 A CB 0.356 19.391 19.000 0.059 0.000 1.121 251 A HN -0.070 nan 8.150 nan 0.000 0.542 252 T N 0.640 115.265 114.554 0.118 0.000 2.792 252 T HA 0.495 4.844 4.350 -0.002 0.000 0.280 252 T C -0.917 173.727 174.700 -0.093 0.000 0.990 252 T CA -0.292 61.741 62.100 -0.112 0.000 0.960 252 T CB 1.467 70.061 68.868 -0.456 0.000 0.939 252 T HN 0.239 nan 8.240 nan 0.000 0.439 253 L N 4.282 125.370 121.223 -0.224 0.000 2.272 253 L HA 0.626 4.964 4.340 -0.002 0.000 0.289 253 L C -1.450 175.192 176.870 -0.380 0.000 1.032 253 L CA -0.468 54.278 54.840 -0.157 0.000 0.810 253 L CB -0.035 41.954 42.059 -0.116 0.000 1.205 253 L HN 0.510 nan 8.230 nan 0.000 0.422 254 F N 6.087 125.841 119.950 -0.327 0.000 2.405 254 F HA 0.467 4.993 4.527 -0.003 0.000 0.355 254 F C 0.238 175.853 175.800 -0.309 0.000 1.121 254 F CA -0.344 57.366 58.000 -0.484 0.000 1.112 254 F CB 0.923 39.252 39.000 -1.117 0.000 1.126 254 F HN 0.267 nan 8.300 nan 0.000 0.481 255 I N 4.875 125.434 120.570 -0.020 0.000 2.330 255 I HA 0.238 4.407 4.170 -0.002 0.000 0.286 255 I C -0.764 175.389 176.117 0.060 0.000 1.025 255 I CA -0.766 60.536 61.300 0.004 0.000 1.197 255 I CB 1.060 39.018 38.000 -0.069 0.000 1.358 255 I HN 0.192 nan 8.210 nan 0.000 0.467 256 V N 6.223 126.218 119.914 0.135 0.000 2.389 256 V HA 0.424 4.543 4.120 -0.002 0.000 0.264 256 V C 0.641 176.827 176.094 0.154 0.000 1.049 256 V CA -0.345 62.013 62.300 0.097 0.000 0.932 256 V CB 0.912 32.760 31.823 0.041 0.000 1.011 256 V HN 0.803 nan 8.190 nan 0.000 0.475 257 A N 4.337 127.199 122.820 0.069 0.000 2.273 257 A HA 0.819 5.138 4.320 -0.002 0.000 0.315 257 A C -0.057 177.578 177.584 0.085 0.000 1.256 257 A CA -0.379 51.727 52.037 0.115 0.000 0.851 257 A CB 1.287 20.320 19.000 0.056 0.000 1.172 257 A HN 0.853 nan 8.150 nan 0.000 0.508 258 S N 2.018 117.846 115.700 0.214 0.000 2.584 258 S HA 0.292 4.760 4.470 -0.002 0.000 0.280 258 S C 0.490 175.266 174.600 0.294 0.000 1.162 258 S CA -0.410 57.886 58.200 0.160 0.000 0.951 258 S CB 1.241 64.393 63.200 -0.080 0.000 1.108 258 S HN 0.810 nan 8.310 nan 0.000 0.464 259 K N 2.042 122.608 120.400 0.277 0.000 1.991 259 K HA -0.116 4.202 4.320 -0.002 0.000 0.212 259 K C 1.822 178.404 176.600 -0.030 0.000 1.049 259 K CA 2.633 59.013 56.287 0.155 0.000 0.932 259 K CB -0.539 32.082 32.500 0.203 0.000 0.717 259 K HN 0.787 nan 8.250 nan 0.000 0.441 260 T N -2.865 111.708 114.554 0.032 0.000 3.067 260 T HA -0.014 4.335 4.350 -0.002 0.000 0.257 260 T C 0.817 175.593 174.700 0.126 0.000 1.105 260 T CA 0.398 62.513 62.100 0.025 0.000 1.104 260 T CB -0.246 68.630 68.868 0.013 0.000 0.925 260 T HN 0.359 nan 8.240 nan 0.000 0.498 261 F N 2.042 121.954 119.950 -0.065 0.000 3.034 261 F HA -0.295 4.230 4.527 -0.003 0.000 0.286 261 F C 1.160 176.930 175.800 -0.051 0.000 0.804 261 F CA 1.093 59.051 58.000 -0.070 0.000 1.161 261 F CB -1.724 37.222 39.000 -0.089 0.000 1.317 261 F HN 0.517 nan 8.300 nan 0.000 0.453 262 T N -5.432 109.131 114.554 0.015 0.000 2.975 262 T HA 0.169 4.517 4.350 -0.002 0.000 0.261 262 T C 0.693 175.368 174.700 -0.042 0.000 0.984 262 T CA 0.595 62.694 62.100 -0.002 0.000 0.911 262 T CB 0.021 68.904 68.868 0.026 0.000 1.127 262 T HN 0.143 nan 8.240 nan 0.000 0.514 263 T N 3.564 118.080 114.554 -0.064 0.000 2.738 263 T HA 0.016 4.364 4.350 -0.002 0.000 0.277 263 T C 1.269 175.925 174.700 -0.072 0.000 0.981 263 T CA 0.227 62.291 62.100 -0.060 0.000 1.211 263 T CB 0.949 69.780 68.868 -0.062 0.000 0.932 263 T HN 0.458 nan 8.240 nan 0.000 0.522 264 Q N 2.746 122.521 119.800 -0.041 0.000 2.133 264 Q HA -0.266 4.072 4.340 -0.002 0.000 0.208 264 Q C 1.822 177.802 176.000 -0.033 0.000 0.991 264 Q CA 2.111 57.896 55.803 -0.030 0.000 0.867 264 Q CB 0.038 28.768 28.738 -0.013 0.000 0.911 264 Q HN 0.742 nan 8.270 nan 0.000 0.417 265 E N -0.640 119.541 120.200 -0.032 0.000 2.038 265 E HA -0.160 4.189 4.350 -0.002 0.000 0.195 265 E C 2.052 178.631 176.600 -0.036 0.000 1.000 265 E CA 2.058 58.446 56.400 -0.020 0.000 0.803 265 E CB -0.265 29.429 29.700 -0.010 0.000 0.750 265 E HN 0.375 nan 8.360 nan 0.000 0.448 266 T N 0.970 115.478 114.554 -0.078 0.000 2.746 266 T HA -0.102 4.247 4.350 -0.002 0.000 0.267 266 T C 1.686 176.265 174.700 -0.201 0.000 1.039 266 T CA 0.872 62.891 62.100 -0.135 0.000 1.142 266 T CB -0.087 68.668 68.868 -0.189 0.000 0.866 266 T HN 0.021 nan 8.240 nan 0.000 0.444 267 I N 1.807 122.251 120.570 -0.209 0.000 2.286 267 I HA -0.074 4.095 4.170 -0.002 0.000 0.245 267 I C 2.608 178.704 176.117 -0.034 0.000 1.104 267 I CA 1.294 62.482 61.300 -0.187 0.000 1.397 267 I CB -1.858 36.056 38.000 -0.143 0.000 1.072 267 I HN 0.241 nan 8.210 nan 0.000 0.417 268 T N 1.436 115.980 114.554 -0.016 0.000 2.746 268 T HA -0.119 4.230 4.350 -0.002 0.000 0.267 268 T C 1.768 176.488 174.700 0.033 0.000 1.039 268 T CA 1.282 63.394 62.100 0.020 0.000 1.142 268 T CB -0.194 68.685 68.868 0.018 0.000 0.866 268 T HN 0.253 nan 8.240 nan 0.000 0.444 269 N N 1.325 120.038 118.700 0.022 0.000 2.142 269 N HA 0.050 4.788 4.740 -0.002 0.000 0.186 269 N C 2.113 177.659 175.510 0.059 0.000 1.023 269 N CA 1.231 54.306 53.050 0.040 0.000 0.852 269 N CB -0.491 38.020 38.487 0.039 0.000 0.998 269 N HN 0.421 nan 8.380 nan 0.000 0.424 270 A N 0.602 123.451 122.820 0.049 0.000 1.930 270 A HA -0.040 4.278 4.320 -0.002 0.000 0.217 270 A C 2.043 179.824 177.584 0.329 0.000 1.175 270 A CA 0.864 52.995 52.037 0.157 0.000 0.627 270 A CB -0.382 18.537 19.000 -0.136 0.000 0.815 270 A HN 0.102 nan 8.150 nan 0.000 0.443 271 L N -0.172 121.194 121.223 0.239 0.000 2.141 271 L HA -0.034 4.304 4.340 -0.002 0.000 0.209 271 L C 2.605 179.490 176.870 0.024 0.000 1.094 271 L CA 1.936 56.854 54.840 0.130 0.000 0.763 271 L CB -0.910 41.203 42.059 0.091 0.000 0.908 271 L HN 0.291 nan 8.230 nan 0.000 0.437 272 S N -0.796 114.926 115.700 0.037 0.000 2.436 272 S HA 0.014 4.482 4.470 -0.002 0.000 0.228 272 S C 2.111 176.700 174.600 -0.019 0.000 1.014 272 S CA 0.781 58.987 58.200 0.010 0.000 0.950 272 S CB -0.093 63.123 63.200 0.027 0.000 0.784 272 S HN 0.460 nan 8.310 nan 0.000 0.504 273 A N 1.719 124.522 122.820 -0.027 0.000 1.929 273 A HA 0.005 4.324 4.320 -0.002 0.000 0.216 273 A C 2.048 179.536 177.584 -0.160 0.000 1.176 273 A CA 1.052 52.962 52.037 -0.210 0.000 0.628 273 A CB -0.372 18.421 19.000 -0.345 0.000 0.816 273 A HN 0.386 nan 8.150 nan 0.000 0.444 274 R N -0.499 119.965 120.500 -0.061 0.000 2.073 274 R HA -0.083 4.255 4.340 -0.002 0.000 0.229 274 R C 2.437 178.635 176.300 -0.170 0.000 1.120 274 R CA 1.417 57.349 56.100 -0.279 0.000 0.967 274 R CB -0.240 29.713 30.300 -0.579 0.000 0.862 274 R HN 0.539 nan 8.270 nan 0.000 0.436 275 R N 0.109 120.537 120.500 -0.120 0.000 2.096 275 R HA -0.102 4.236 4.340 -0.002 0.000 0.235 275 R C 2.013 178.293 176.300 -0.034 0.000 1.127 275 R CA 1.604 57.659 56.100 -0.075 0.000 0.968 275 R CB -0.285 29.985 30.300 -0.050 0.000 0.861 275 R HN 0.270 nan 8.270 nan 0.000 0.440 276 A N 1.059 123.863 122.820 -0.027 0.000 1.902 276 A HA -0.147 4.171 4.320 -0.002 0.000 0.217 276 A C 2.037 179.652 177.584 0.051 0.000 1.181 276 A CA 1.299 53.345 52.037 0.016 0.000 0.623 276 A CB -0.604 18.402 19.000 0.011 0.000 0.818 276 A HN 0.411 nan 8.150 nan 0.000 0.443 277 L N -0.792 120.444 121.223 0.021 0.000 2.017 277 L HA -0.102 4.236 4.340 -0.002 0.000 0.208 277 L C 2.068 178.980 176.870 0.071 0.000 1.073 277 L CA 1.691 56.566 54.840 0.058 0.000 0.745 277 L CB -0.523 41.583 42.059 0.078 0.000 0.894 277 L HN 0.234 nan 8.230 nan 0.000 0.432 278 L N -0.279 120.951 121.223 0.012 0.000 2.093 278 L HA -0.169 4.170 4.340 -0.002 0.000 0.208 278 L C 2.241 179.124 176.870 0.022 0.000 1.085 278 L CA 1.450 56.288 54.840 -0.004 0.000 0.755 278 L CB -1.534 40.492 42.059 -0.056 0.000 0.904 278 L HN 0.324 nan 8.230 nan 0.000 0.435 279 D N -1.960 118.462 120.400 0.037 0.000 2.144 279 D HA -0.229 4.409 4.640 -0.002 0.000 0.200 279 D C 2.087 178.431 176.300 0.074 0.000 0.978 279 D CA 0.936 54.963 54.000 0.044 0.000 0.833 279 D CB -0.091 40.738 40.800 0.048 0.000 0.961 279 D HN 0.301 nan 8.370 nan 0.000 0.470 280 Y N 1.303 121.606 120.300 0.004 0.000 2.114 280 Y HA -0.119 4.429 4.550 -0.002 0.000 0.284 280 Y C 2.125 178.040 175.900 0.025 0.000 1.143 280 Y CA 1.334 59.443 58.100 0.016 0.000 1.135 280 Y CB -0.427 38.046 38.460 0.021 0.000 0.980 280 Y HN -0.092 nan 8.280 nan 0.000 0.499 281 L N -0.263 120.982 121.223 0.035 0.000 2.131 281 L HA -0.213 4.125 4.340 -0.002 0.000 0.210 281 L C 2.682 179.515 176.870 -0.061 0.000 1.092 281 L CA 1.568 56.400 54.840 -0.013 0.000 0.759 281 L CB -0.546 41.575 42.059 0.104 0.000 0.903 281 L HN 0.133 nan 8.230 nan 0.000 0.435 282 R N 0.101 120.575 120.500 -0.044 0.000 2.115 282 R HA -0.125 4.213 4.340 -0.002 0.000 0.226 282 R C 2.613 178.870 176.300 -0.071 0.000 1.100 282 R CA 1.436 57.511 56.100 -0.042 0.000 0.980 282 R CB -0.022 30.263 30.300 -0.025 0.000 0.875 282 R HN 0.450 nan 8.270 nan 0.000 0.445 283 S N -0.186 115.448 115.700 -0.109 0.000 2.428 283 S HA -0.011 4.458 4.470 -0.002 0.000 0.230 283 S C 1.674 176.176 174.600 -0.163 0.000 1.014 283 S CA 0.388 58.515 58.200 -0.122 0.000 0.957 283 S CB 0.054 63.182 63.200 -0.120 0.000 0.784 283 S HN 0.228 nan 8.310 nan 0.000 0.499 284 R N 0.705 121.062 120.500 -0.238 0.000 2.317 284 R HA 0.254 4.592 4.340 -0.002 0.000 0.208 284 R C 1.606 177.838 176.300 -0.114 0.000 0.914 284 R CA 0.614 56.584 56.100 -0.217 0.000 1.060 284 R CB -0.458 29.638 30.300 -0.340 0.000 1.015 284 R HN 0.640 nan 8.270 nan 0.000 0.498 285 G N 1.791 110.540 108.800 -0.086 0.000 2.155 285 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.257 285 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.257 285 G C 0.296 175.182 174.900 -0.023 0.000 0.983 285 G CA 0.170 45.242 45.100 -0.045 0.000 0.676 285 G HN 0.282 nan 8.290 nan 0.000 0.528 286 I N 0.841 121.400 120.570 -0.018 0.000 2.575 286 I HA 0.216 4.385 4.170 -0.002 0.000 0.285 286 I C 0.605 176.763 176.117 0.069 0.000 1.085 286 I CA -0.633 60.684 61.300 0.029 0.000 1.403 286 I CB 0.740 38.774 38.000 0.056 0.000 1.409 286 I HN 0.044 nan 8.210 nan 0.000 0.557 287 D N 5.027 125.483 120.400 0.093 0.000 2.401 287 D HA -0.053 4.585 4.640 -0.002 0.000 0.254 287 D C 1.007 177.447 176.300 0.233 0.000 1.192 287 D CA 0.025 54.097 54.000 0.120 0.000 0.885 287 D CB 0.832 41.694 40.800 0.102 0.000 1.147 287 D HN 0.649 nan 8.370 nan 0.000 0.478 288 E N 2.342 122.606 120.200 0.107 0.000 2.478 288 E HA -0.098 4.250 4.350 -0.002 0.000 0.194 288 E C 0.318 176.863 176.600 -0.091 0.000 1.045 288 E CA -0.361 56.037 56.400 -0.003 0.000 0.868 288 E CB 0.074 29.757 29.700 -0.029 0.000 0.885 288 E HN -0.005 nan 8.360 nan 0.000 0.505 289 K N 1.393 121.809 120.400 0.025 0.000 2.430 289 K HA 0.047 4.366 4.320 -0.002 0.000 0.280 289 K C 0.746 177.363 176.600 0.028 0.000 1.063 289 K CA 1.056 57.355 56.287 0.019 0.000 1.071 289 K CB -0.025 32.506 32.500 0.052 0.000 0.899 289 K HN 0.291 nan 8.250 nan 0.000 0.473 290 G N 2.768 111.554 108.800 -0.023 0.000 2.159 290 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.256 290 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.256 290 G C 0.894 175.771 174.900 -0.038 0.000 0.977 290 G CA 0.889 45.999 45.100 0.017 0.000 0.652 290 G HN 0.803 nan 8.290 nan 0.000 0.531 291 S N -0.633 114.897 115.700 -0.284 0.000 2.371 291 S HA -0.015 4.454 4.470 -0.002 0.000 0.224 291 S C 2.256 176.975 174.600 0.199 0.000 1.029 291 S CA 1.738 59.784 58.200 -0.256 0.000 0.978 291 S CB -0.412 62.516 63.200 -0.454 0.000 0.833 291 S HN 0.822 nan 8.310 nan 0.000 0.466 292 V N 2.940 122.928 119.914 0.124 0.000 2.332 292 V HA -0.150 3.968 4.120 -0.002 0.000 0.248 292 V C 3.087 179.403 176.094 0.371 0.000 1.055 292 V CA 1.714 64.147 62.300 0.222 0.000 1.038 292 V CB -1.586 30.197 31.823 -0.067 0.000 0.651 292 V HN 0.668 nan 8.190 nan 0.000 0.450 293 A N -0.814 122.156 122.820 0.250 0.000 2.067 293 A HA -0.139 4.180 4.320 -0.002 0.000 0.219 293 A C 2.231 180.054 177.584 0.400 0.000 1.158 293 A CA 1.339 53.544 52.037 0.281 0.000 0.661 293 A CB -0.241 18.863 19.000 0.172 0.000 0.801 293 A HN 0.433 nan 8.150 nan 0.000 0.452 294 K N -1.184 119.436 120.400 0.367 0.000 2.308 294 K HA 0.094 4.412 4.320 -0.002 0.000 0.197 294 K C 1.208 178.089 176.600 0.468 0.000 1.049 294 K CA 0.744 57.239 56.287 0.345 0.000 0.991 294 K CB -0.113 32.419 32.500 0.052 0.000 0.836 294 K HN 0.645 nan 8.250 nan 0.000 0.500 295 H N -1.484 117.915 119.070 0.548 0.000 2.654 295 H HA 0.190 4.744 4.556 -0.002 0.000 0.264 295 H C -0.261 175.267 175.328 0.333 0.000 0.954 295 H CA 0.114 56.446 56.048 0.472 0.000 1.199 295 H CB 0.504 30.562 29.762 0.495 0.000 1.446 295 H HN -0.063 nan 8.280 nan 0.000 0.516 296 F N 1.479 121.707 119.950 0.463 0.000 2.482 296 F HA 0.354 4.879 4.527 -0.003 0.000 0.331 296 F C 0.249 176.208 175.800 0.265 0.000 1.115 296 F CA -1.104 57.120 58.000 0.373 0.000 0.955 296 F CB 1.861 41.080 39.000 0.365 0.000 1.136 296 F HN -0.257 nan 8.300 nan 0.000 0.452 297 V N 0.141 120.241 119.914 0.310 0.000 3.102 297 V HA 1.024 5.143 4.120 -0.002 0.000 0.312 297 V C -1.044 175.175 176.094 0.208 0.000 1.135 297 V CA -1.142 61.258 62.300 0.166 0.000 1.022 297 V CB 1.474 33.250 31.823 -0.078 0.000 1.056 297 V HN 0.974 nan 8.190 nan 0.000 0.436 298 A N 2.945 125.876 122.820 0.185 0.000 2.401 298 A HA 0.924 5.243 4.320 -0.002 0.000 0.310 298 A C -1.020 176.686 177.584 0.203 0.000 1.075 298 A CA -0.786 51.365 52.037 0.190 0.000 0.746 298 A CB 1.646 20.648 19.000 0.003 0.000 1.277 298 A HN 1.118 nan 8.150 nan 0.000 0.425 299 L N 1.832 123.196 121.223 0.235 0.000 2.353 299 L HA 0.677 5.015 4.340 -0.002 0.000 0.270 299 L C 0.020 177.109 176.870 0.366 0.000 1.003 299 L CA -0.167 54.833 54.840 0.268 0.000 0.862 299 L CB 1.178 43.341 42.059 0.172 0.000 1.221 299 L HN 0.648 nan 8.230 nan 0.000 0.430 300 S N -0.329 115.448 115.700 0.129 0.000 2.656 300 S HA 0.515 4.984 4.470 -0.002 0.000 0.273 300 S C 0.561 174.759 174.600 -0.671 0.000 1.168 300 S CA 0.234 58.327 58.200 -0.179 0.000 0.817 300 S CB 1.939 65.025 63.200 -0.189 0.000 1.146 300 S HN 0.704 nan 8.310 nan 0.000 0.475 301 T N -0.710 113.382 114.554 -0.769 0.000 3.018 301 T HA 0.252 4.601 4.350 -0.002 0.000 0.246 301 T C 0.454 174.915 174.700 -0.399 0.000 1.026 301 T CA 0.118 61.786 62.100 -0.721 0.000 1.081 301 T CB -0.354 68.097 68.868 -0.694 0.000 0.970 301 T HN 0.341 nan 8.240 nan 0.000 0.475 302 N N 2.117 120.634 118.700 -0.306 0.000 2.401 302 N HA 0.277 5.016 4.740 -0.002 0.000 0.255 302 N C 0.109 175.463 175.510 -0.259 0.000 1.110 302 N CA -0.077 52.850 53.050 -0.205 0.000 0.949 302 N CB 0.775 39.198 38.487 -0.106 0.000 1.110 302 N HN 0.315 nan 8.380 nan 0.000 0.490 303 N N 1.753 120.331 118.700 -0.204 0.000 2.290 303 N HA -0.032 4.706 4.740 -0.002 0.000 0.179 303 N C 1.112 176.521 175.510 -0.169 0.000 1.016 303 N CA 0.610 53.539 53.050 -0.201 0.000 0.871 303 N CB 0.187 38.587 38.487 -0.145 0.000 0.987 303 N HN 0.517 nan 8.380 nan 0.000 0.431 304 Q N 0.719 120.451 119.800 -0.114 0.000 2.123 304 Q HA 0.039 4.377 4.340 -0.002 0.000 0.199 304 Q C 1.383 177.353 176.000 -0.049 0.000 0.966 304 Q CA 0.987 56.749 55.803 -0.068 0.000 0.845 304 Q CB 0.053 28.770 28.738 -0.035 0.000 0.907 304 Q HN 0.291 nan 8.270 nan 0.000 0.439 305 K N 0.195 120.566 120.400 -0.049 0.000 2.288 305 K HA 0.000 4.319 4.320 -0.002 0.000 0.201 305 K C 2.083 178.688 176.600 0.008 0.000 1.048 305 K CA 0.410 56.734 56.287 0.062 0.000 0.956 305 K CB -0.108 32.505 32.500 0.189 0.000 0.746 305 K HN 0.063 nan 8.250 nan 0.000 0.461 306 V N 1.110 120.807 119.914 -0.362 0.000 2.379 306 V HA -0.164 3.954 4.120 -0.002 0.000 0.245 306 V C 2.427 178.460 176.094 -0.101 0.000 1.044 306 V CA 1.502 63.481 62.300 -0.535 0.000 1.036 306 V CB -0.305 31.108 31.823 -0.684 0.000 0.664 306 V HN 0.263 nan 8.190 nan 0.000 0.453 307 K N 0.128 120.479 120.400 -0.082 0.000 2.155 307 K HA -0.135 4.183 4.320 -0.002 0.000 0.203 307 K C 2.041 178.656 176.600 0.024 0.000 1.052 307 K CA 1.258 57.531 56.287 -0.024 0.000 0.948 307 K CB -0.031 32.444 32.500 -0.043 0.000 0.728 307 K HN 0.508 nan 8.250 nan 0.000 0.448 308 E N -0.755 119.477 120.200 0.053 0.000 2.208 308 E HA -0.147 4.202 4.350 -0.002 0.000 0.193 308 E C 1.403 178.066 176.600 0.103 0.000 0.988 308 E CA 0.605 57.047 56.400 0.070 0.000 0.828 308 E CB -0.004 29.748 29.700 0.087 0.000 0.763 308 E HN 0.274 nan 8.360 nan 0.000 0.478 309 F N 0.094 120.066 119.950 0.036 0.000 2.367 309 F HA 0.092 4.617 4.527 -0.002 0.000 0.298 309 F C 1.359 177.143 175.800 -0.026 0.000 1.094 309 F CA 1.452 59.482 58.000 0.049 0.000 1.409 309 F CB 0.626 39.754 39.000 0.213 0.000 1.064 309 F HN 0.046 nan 8.300 nan 0.000 0.528 310 G N 1.221 110.036 108.800 0.025 0.000 2.151 310 G HA2 -0.170 3.788 3.960 -0.002 0.000 0.156 310 G HA3 -0.170 3.788 3.960 -0.002 0.000 0.156 310 G C -0.157 174.770 174.900 0.045 0.000 1.017 310 G CA -0.070 44.998 45.100 -0.054 0.000 0.686 310 G HN 0.286 nan 8.290 nan 0.000 0.503 311 I N 0.885 121.534 120.570 0.133 0.000 2.460 311 I HA 0.350 4.518 4.170 -0.002 0.000 0.298 311 I C -0.269 175.888 176.117 0.066 0.000 0.989 311 I CA -1.058 60.333 61.300 0.152 0.000 1.173 311 I CB 1.325 39.451 38.000 0.210 0.000 1.338 311 I HN -0.089 nan 8.210 nan 0.000 0.456 312 D N 4.058 124.502 120.400 0.073 0.000 2.399 312 D HA -0.029 4.610 4.640 -0.002 0.000 0.241 312 D C 1.170 177.454 176.300 -0.028 0.000 1.133 312 D CA -0.011 54.008 54.000 0.032 0.000 0.890 312 D CB 0.867 41.707 40.800 0.067 0.000 1.201 312 D HN 0.645 nan 8.370 nan 0.000 0.432 313 E N 1.806 121.974 120.200 -0.053 0.000 2.110 313 E HA -0.266 4.082 4.350 -0.002 0.000 0.193 313 E C 1.143 177.652 176.600 -0.152 0.000 0.988 313 E CA 1.144 57.483 56.400 -0.102 0.000 0.804 313 E CB -0.151 29.500 29.700 -0.082 0.000 0.745 313 E HN 0.690 nan 8.360 nan 0.000 0.458 314 E N 0.414 120.545 120.200 -0.116 0.000 2.333 314 E HA -0.150 4.199 4.350 -0.002 0.000 0.198 314 E C 0.885 177.306 176.600 -0.298 0.000 1.007 314 E CA 0.831 57.137 56.400 -0.156 0.000 0.845 314 E CB -0.169 29.502 29.700 -0.049 0.000 0.766 314 E HN 0.184 nan 8.360 nan 0.000 0.507 315 N N 0.362 118.911 118.700 -0.252 0.000 2.251 315 N HA 0.148 4.887 4.740 -0.002 0.000 0.217 315 N C -0.613 174.666 175.510 -0.385 0.000 1.124 315 N CA 0.125 52.972 53.050 -0.338 0.000 0.843 315 N CB 0.711 39.172 38.487 -0.044 0.000 1.024 315 N HN 0.291 nan 8.380 nan 0.000 0.501 316 M N 0.798 120.115 119.600 -0.471 0.000 2.101 316 M HA 0.352 4.830 4.480 -0.002 0.000 0.340 316 M C -1.429 174.557 176.300 -0.524 0.000 1.057 316 M CA -0.618 54.478 55.300 -0.340 0.000 0.984 316 M CB 0.586 33.029 32.600 -0.261 0.000 1.560 316 M HN -0.194 nan 8.290 nan 0.000 0.435 317 F N 3.300 123.143 119.950 -0.177 0.000 2.361 317 F HA 0.360 4.886 4.527 -0.003 0.000 0.364 317 F C 0.335 176.047 175.800 -0.145 0.000 1.120 317 F CA -0.557 57.353 58.000 -0.149 0.000 1.102 317 F CB 0.912 39.825 39.000 -0.145 0.000 1.183 317 F HN 0.525 nan 8.300 nan 0.000 0.476 318 Q N 4.093 123.811 119.800 -0.136 0.000 2.327 318 Q HA 0.516 4.855 4.340 -0.002 0.000 0.254 318 Q C -0.996 174.620 176.000 -0.640 0.000 0.952 318 Q CA -0.122 55.454 55.803 -0.378 0.000 0.884 318 Q CB 0.712 29.215 28.738 -0.393 0.000 1.224 318 Q HN 0.525 nan 8.270 nan 0.000 0.422 319 F N 0.667 119.981 119.950 -1.059 0.000 2.643 319 F HA 0.790 5.315 4.527 -0.003 0.000 0.314 319 F C -1.494 173.500 175.800 -1.343 0.000 1.096 319 F CA -1.229 55.987 58.000 -1.307 0.000 0.953 319 F CB 1.038 39.720 39.000 -0.530 0.000 1.345 319 F HN 0.383 nan 8.300 nan 0.000 0.468 320 W N 1.160 122.204 121.300 -0.427 0.000 2.703 320 W HA 0.212 4.871 4.660 -0.002 0.000 0.359 320 W C 0.452 176.650 176.519 -0.534 0.000 1.168 320 W CA -0.068 56.850 57.345 -0.712 0.000 1.177 320 W CB 1.092 29.747 29.460 -1.341 0.000 1.434 320 W HN 0.740 nan 8.180 nan 0.000 0.618 321 D N -0.667 119.620 120.400 -0.189 0.000 2.264 321 D HA -0.198 4.440 4.640 -0.002 0.000 0.208 321 D C 1.569 177.945 176.300 0.126 0.000 0.966 321 D CA 1.213 55.199 54.000 -0.023 0.000 0.864 321 D CB -0.751 40.073 40.800 0.041 0.000 0.933 321 D HN 0.546 nan 8.370 nan 0.000 0.499 322 W N 0.703 122.133 121.300 0.217 0.000 3.180 322 W HA 0.322 4.981 4.660 -0.002 0.000 0.254 322 W C -0.508 176.131 176.519 0.200 0.000 1.318 322 W CA -0.582 56.853 57.345 0.150 0.000 1.608 322 W CB -0.408 29.095 29.460 0.071 0.000 1.124 322 W HN -0.258 nan 8.180 nan 0.000 0.694 323 V N 2.719 122.845 119.914 0.354 0.000 2.304 323 V HA 0.433 4.551 4.120 -0.002 0.000 0.269 323 V C 0.988 177.318 176.094 0.394 0.000 1.036 323 V CA -0.624 61.934 62.300 0.430 0.000 0.840 323 V CB 0.289 32.349 31.823 0.395 0.000 1.036 323 V HN 0.121 nan 8.190 nan 0.000 0.466 324 G N 3.259 112.314 108.800 0.425 0.000 2.441 324 G HA2 0.384 4.342 3.960 -0.002 0.000 0.243 324 G HA3 0.384 4.342 3.960 -0.002 0.000 0.243 324 G C 1.138 176.255 174.900 0.361 0.000 1.281 324 G CA 0.200 45.554 45.100 0.422 0.000 0.854 324 G HN 0.864 nan 8.290 nan 0.000 0.560 325 G N 1.776 110.720 108.800 0.241 0.000 2.476 325 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.218 325 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.218 325 G C 1.675 176.589 174.900 0.023 0.000 1.164 325 G CA 0.941 46.114 45.100 0.122 0.000 0.768 325 G HN 0.782 nan 8.290 nan 0.000 0.560 326 R N -0.896 119.584 120.500 -0.033 0.000 2.323 326 R HA 0.127 4.465 4.340 -0.002 0.000 0.198 326 R C 0.366 176.408 176.300 -0.429 0.000 0.988 326 R CA 0.587 56.498 56.100 -0.316 0.000 1.041 326 R CB -0.253 29.779 30.300 -0.447 0.000 0.926 326 R HN 0.466 nan 8.270 nan 0.000 0.476 327 Y N 0.415 120.731 120.300 0.027 0.000 2.715 327 Y HA 0.195 4.744 4.550 -0.002 0.000 0.255 327 Y C 1.141 177.184 175.900 0.238 0.000 1.139 327 Y CA -0.429 57.732 58.100 0.102 0.000 1.151 327 Y CB 1.197 39.593 38.460 -0.107 0.000 1.201 327 Y HN 0.167 nan 8.280 nan 0.000 0.556 328 S N -1.227 114.574 115.700 0.168 0.000 2.540 328 S HA -0.032 4.436 4.470 -0.002 0.000 0.218 328 S C 1.650 176.175 174.600 -0.124 0.000 0.977 328 S CA -0.037 58.177 58.200 0.023 0.000 0.918 328 S CB -0.469 62.613 63.200 -0.197 0.000 0.806 328 S HN 0.555 nan 8.310 nan 0.000 0.496 329 M N -0.969 118.459 119.600 -0.286 0.000 2.446 329 M HA 0.143 4.622 4.480 -0.002 0.000 0.263 329 M C 1.127 177.229 176.300 -0.330 0.000 1.066 329 M CA 1.089 56.137 55.300 -0.419 0.000 1.087 329 M CB -1.077 31.127 32.600 -0.660 0.000 1.406 329 M HN 0.398 nan 8.290 nan 0.000 0.459 330 W N 1.571 122.930 121.300 0.098 0.000 2.863 330 W HA 0.180 4.838 4.660 -0.002 0.000 0.258 330 W C 1.834 178.529 176.519 0.293 0.000 1.298 330 W CA 0.219 57.649 57.345 0.142 0.000 1.451 330 W CB -0.435 29.092 29.460 0.113 0.000 1.107 330 W HN 0.375 nan 8.180 nan 0.000 0.641 331 S N 0.540 116.447 115.700 0.345 0.000 2.414 331 S HA 0.617 5.085 4.470 -0.002 0.000 0.267 331 S C 1.704 176.347 174.600 0.071 0.000 1.165 331 S CA 0.013 58.342 58.200 0.214 0.000 1.028 331 S CB 0.224 63.441 63.200 0.027 0.000 1.154 331 S HN 0.017 nan 8.310 nan 0.000 0.472 332 A N 0.330 123.126 122.820 -0.040 0.000 1.978 332 A HA 0.004 4.322 4.320 -0.002 0.000 0.220 332 A C 2.129 179.607 177.584 -0.177 0.000 1.170 332 A CA 1.312 53.316 52.037 -0.055 0.000 0.636 332 A CB -1.157 17.902 19.000 0.098 0.000 0.810 332 A HN 0.702 nan 8.150 nan 0.000 0.448 333 I N 0.090 120.466 120.570 -0.324 0.000 2.423 333 I HA -0.206 3.962 4.170 -0.002 0.000 0.254 333 I C 2.315 178.341 176.117 -0.153 0.000 1.151 333 I CA 1.480 62.605 61.300 -0.292 0.000 1.421 333 I CB -1.641 36.092 38.000 -0.446 0.000 1.079 333 I HN 0.376 nan 8.210 nan 0.000 0.431 334 G N 0.106 108.857 108.800 -0.082 0.000 3.026 334 G HA2 -0.053 3.905 3.960 -0.002 0.000 0.208 334 G HA3 -0.053 3.905 3.960 -0.002 0.000 0.208 334 G C 1.588 176.384 174.900 -0.173 0.000 1.169 334 G CA -0.151 44.974 45.100 0.043 0.000 0.788 334 G HN 0.271 nan 8.290 nan 0.000 0.533 335 L N 1.954 123.011 121.223 -0.276 0.000 2.012 335 L HA -0.016 4.323 4.340 -0.002 0.000 0.210 335 L C 0.268 176.999 176.870 -0.231 0.000 1.073 335 L CA 2.123 56.743 54.840 -0.366 0.000 0.748 335 L CB -0.672 41.074 42.059 -0.522 0.000 0.891 335 L HN 0.087 nan 8.230 nan 0.000 0.431 336 P HA -0.151 nan 4.420 nan 0.000 0.222 336 P C 1.931 179.229 177.300 -0.004 0.000 1.147 336 P CA 1.610 64.671 63.100 -0.066 0.000 0.790 336 P CB -0.040 31.663 31.700 0.005 0.000 0.780 337 I N -0.750 119.837 120.570 0.029 0.000 2.286 337 I HA -0.152 4.016 4.170 -0.002 0.000 0.245 337 I C 2.871 179.048 176.117 0.101 0.000 1.104 337 I CA 1.228 62.589 61.300 0.102 0.000 1.397 337 I CB -0.619 37.504 38.000 0.206 0.000 1.072 337 I HN -0.126 nan 8.210 nan 0.000 0.417 338 M N 0.997 120.577 119.600 -0.033 0.000 2.175 338 M HA -0.168 4.311 4.480 -0.002 0.000 0.264 338 M C 2.270 178.529 176.300 -0.068 0.000 1.063 338 M CA 1.895 57.129 55.300 -0.110 0.000 1.119 338 M CB -0.004 32.314 32.600 -0.470 0.000 1.377 338 M HN 0.137 nan 8.290 nan 0.000 0.415 339 I N -0.675 119.832 120.570 -0.106 0.000 2.394 339 I HA -0.240 3.928 4.170 -0.002 0.000 0.251 339 I C 2.564 178.640 176.117 -0.068 0.000 1.136 339 I CA 1.078 62.309 61.300 -0.115 0.000 1.425 339 I CB -0.379 37.526 38.000 -0.158 0.000 1.079 339 I HN 0.388 nan 8.210 nan 0.000 0.425 340 S N 1.292 116.973 115.700 -0.031 0.000 2.336 340 S HA -0.076 4.393 4.470 -0.002 0.000 0.216 340 S C 1.946 176.557 174.600 0.019 0.000 1.032 340 S CA 1.256 59.452 58.200 -0.006 0.000 0.973 340 S CB -0.113 63.101 63.200 0.023 0.000 0.888 340 S HN 0.514 nan 8.310 nan 0.000 0.455 341 I N -1.643 118.957 120.570 0.051 0.000 3.603 341 I HA 0.454 4.622 4.170 -0.002 0.000 0.297 341 I C 0.907 177.075 176.117 0.085 0.000 1.269 341 I CA 0.347 61.694 61.300 0.079 0.000 1.361 341 I CB -0.498 37.552 38.000 0.084 0.000 1.063 341 I HN 0.429 nan 8.210 nan 0.000 0.448 342 G N 1.000 109.846 108.800 0.077 0.000 2.699 342 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.686 342 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.686 342 G C -0.233 174.763 174.900 0.161 0.000 1.301 342 G CA 0.036 45.195 45.100 0.098 0.000 0.816 342 G HN 0.335 nan 8.290 nan 0.000 0.595 343 Y N 0.721 121.050 120.300 0.049 0.000 2.114 343 Y HA -0.097 4.451 4.550 -0.003 0.000 0.284 343 Y C 2.780 178.759 175.900 0.131 0.000 1.143 343 Y CA 2.809 60.959 58.100 0.083 0.000 1.135 343 Y CB -0.011 38.479 38.460 0.050 0.000 0.980 343 Y HN 0.606 nan 8.280 nan 0.000 0.499 344 E N 0.376 120.618 120.200 0.070 0.000 2.085 344 E HA -0.217 4.131 4.350 -0.002 0.000 0.194 344 E C 1.838 178.397 176.600 -0.069 0.000 0.994 344 E CA 1.339 57.715 56.400 -0.040 0.000 0.801 344 E CB -0.500 29.239 29.700 0.066 0.000 0.743 344 E HN 0.566 nan 8.360 nan 0.000 0.453 345 N N -0.117 118.579 118.700 -0.008 0.000 2.270 345 N HA -0.088 4.650 4.740 -0.002 0.000 0.181 345 N C 1.625 177.101 175.510 -0.057 0.000 1.016 345 N CA 0.350 53.370 53.050 -0.051 0.000 0.870 345 N CB -0.334 38.142 38.487 -0.019 0.000 0.979 345 N HN 0.128 nan 8.380 nan 0.000 0.431 346 F N 1.273 121.141 119.950 -0.137 0.000 2.206 346 F HA -0.047 4.478 4.527 -0.002 0.000 0.298 346 F C 2.080 177.795 175.800 -0.142 0.000 1.090 346 F CA 0.628 58.559 58.000 -0.115 0.000 1.323 346 F CB 0.011 38.968 39.000 -0.072 0.000 1.028 346 F HN -0.238 nan 8.300 nan 0.000 0.492 347 V N 0.111 119.951 119.914 -0.124 0.000 2.427 347 V HA -0.216 3.903 4.120 -0.002 0.000 0.248 347 V C 2.337 178.342 176.094 -0.148 0.000 1.051 347 V CA 1.804 63.987 62.300 -0.195 0.000 1.048 347 V CB -0.492 31.111 31.823 -0.366 0.000 0.666 347 V HN 0.257 nan 8.190 nan 0.000 0.456 348 E N -0.174 119.938 120.200 -0.146 0.000 2.106 348 E HA -0.195 4.153 4.350 -0.002 0.000 0.192 348 E C 2.122 178.641 176.600 -0.136 0.000 0.984 348 E CA 1.064 57.388 56.400 -0.127 0.000 0.806 348 E CB -0.342 29.270 29.700 -0.147 0.000 0.750 348 E HN 0.467 nan 8.360 nan 0.000 0.458 349 L N 0.931 122.037 121.223 -0.195 0.000 2.042 349 L HA -0.161 4.177 4.340 -0.002 0.000 0.210 349 L C 2.220 179.068 176.870 -0.036 0.000 1.076 349 L CA 1.513 56.249 54.840 -0.174 0.000 0.749 349 L CB -0.586 41.246 42.059 -0.378 0.000 0.893 349 L HN 0.066 nan 8.230 nan 0.000 0.432 350 L N -1.269 119.878 121.223 -0.126 0.000 2.056 350 L HA -0.172 4.167 4.340 -0.002 0.000 0.207 350 L C 2.297 179.131 176.870 -0.060 0.000 1.078 350 L CA 1.648 56.448 54.840 -0.065 0.000 0.749 350 L CB -1.088 40.942 42.059 -0.050 0.000 0.901 350 L HN 0.270 nan 8.230 nan 0.000 0.433 351 T N -0.420 114.110 114.554 -0.040 0.000 2.867 351 T HA -0.102 4.247 4.350 -0.002 0.000 0.268 351 T C 1.859 176.582 174.700 0.038 0.000 1.057 351 T CA 1.174 63.286 62.100 0.020 0.000 1.136 351 T CB -0.478 68.392 68.868 0.003 0.000 0.874 351 T HN 0.550 nan 8.240 nan 0.000 0.466 352 G N 1.163 109.960 108.800 -0.004 0.000 2.402 352 G HA2 0.000 3.959 3.960 -0.002 0.000 0.216 352 G HA3 0.000 3.959 3.960 -0.002 0.000 0.216 352 G C 1.818 176.715 174.900 -0.005 0.000 1.162 352 G CA 0.758 45.860 45.100 0.003 0.000 0.777 352 G HN 0.573 nan 8.290 nan 0.000 0.539 353 A N 0.296 123.070 122.820 -0.076 0.000 1.898 353 A HA -0.061 4.258 4.320 -0.002 0.000 0.216 353 A C 2.111 179.639 177.584 -0.093 0.000 1.181 353 A CA 2.029 53.931 52.037 -0.226 0.000 0.620 353 A CB -0.730 17.812 19.000 -0.764 0.000 0.819 353 A HN 0.487 nan 8.150 nan 0.000 0.442 354 H N -0.236 118.758 119.070 -0.127 0.000 2.353 354 H HA -0.065 4.489 4.556 -0.002 0.000 0.300 354 H C 1.834 177.189 175.328 0.045 0.000 1.090 354 H CA 1.883 57.906 56.048 -0.042 0.000 1.327 354 H CB -0.221 29.515 29.762 -0.043 0.000 1.383 354 H HN 0.128 nan 8.280 nan 0.000 0.508 355 V N 0.502 120.415 119.914 -0.003 0.000 2.343 355 V HA -0.218 3.900 4.120 -0.002 0.000 0.247 355 V C 2.337 178.460 176.094 0.048 0.000 1.051 355 V CA 1.512 63.806 62.300 -0.010 0.000 1.036 355 V CB -0.403 31.440 31.823 0.033 0.000 0.654 355 V HN 0.450 nan 8.190 nan 0.000 0.451 356 I N 0.014 120.637 120.570 0.089 0.000 2.617 356 I HA -0.102 4.066 4.170 -0.002 0.000 0.256 356 I C 2.134 178.456 176.117 0.341 0.000 1.167 356 I CA 1.194 62.617 61.300 0.205 0.000 1.469 356 I CB -1.121 36.972 38.000 0.155 0.000 1.098 356 I HN 0.335 nan 8.210 nan 0.000 0.436 357 D N 0.894 121.466 120.400 0.286 0.000 2.117 357 D HA -0.155 4.484 4.640 -0.002 0.000 0.198 357 D C 2.081 178.581 176.300 0.333 0.000 0.982 357 D CA 1.007 55.297 54.000 0.483 0.000 0.828 357 D CB 0.004 40.992 40.800 0.313 0.000 0.967 357 D HN 0.232 nan 8.370 nan 0.000 0.464 358 E N 0.024 120.266 120.200 0.070 0.000 2.072 358 E HA -0.160 4.189 4.350 -0.002 0.000 0.191 358 E C 2.038 178.656 176.600 0.030 0.000 0.985 358 E CA 0.616 57.005 56.400 -0.019 0.000 0.801 358 E CB -0.528 29.091 29.700 -0.136 0.000 0.750 358 E HN 0.581 nan 8.360 nan 0.000 0.452 359 H N -0.364 118.719 119.070 0.022 0.000 2.321 359 H HA -0.147 4.408 4.556 -0.002 0.000 0.300 359 H C 2.089 177.453 175.328 0.061 0.000 1.087 359 H CA 1.430 57.503 56.048 0.042 0.000 1.319 359 H CB -0.264 29.547 29.762 0.081 0.000 1.379 359 H HN 0.105 nan 8.280 nan 0.000 0.501 360 F N 1.732 121.580 119.950 -0.170 0.000 2.095 360 F HA -0.122 4.404 4.527 -0.002 0.000 0.298 360 F C 2.637 178.185 175.800 -0.420 0.000 1.104 360 F CA 1.738 59.557 58.000 -0.301 0.000 1.232 360 F CB -0.971 37.904 39.000 -0.210 0.000 0.987 360 F HN 0.232 nan 8.300 nan 0.000 0.475 361 A N -0.338 122.118 122.820 -0.607 0.000 2.066 361 A HA -0.065 4.254 4.320 -0.002 0.000 0.218 361 A C 1.745 179.029 177.584 -0.499 0.000 1.157 361 A CA 1.586 53.129 52.037 -0.824 0.000 0.670 361 A CB -0.459 17.965 19.000 -0.960 0.000 0.804 361 A HN 0.545 nan 8.150 nan 0.000 0.453 362 N N -0.716 117.784 118.700 -0.332 0.000 2.382 362 N HA 0.209 4.948 4.740 -0.002 0.000 0.200 362 N C 0.619 176.013 175.510 -0.194 0.000 1.122 362 N CA 0.650 53.565 53.050 -0.226 0.000 0.870 362 N CB -0.152 38.251 38.487 -0.140 0.000 1.176 362 N HN 0.333 nan 8.380 nan 0.000 0.474 363 A N 3.043 125.725 122.820 -0.229 0.000 2.462 363 A HA 0.371 4.690 4.320 -0.002 0.000 0.243 363 A C -2.119 175.353 177.584 -0.187 0.000 1.076 363 A CA -0.697 51.226 52.037 -0.191 0.000 0.773 363 A CB -0.330 18.484 19.000 -0.309 0.000 1.010 363 A HN -0.028 nan 8.150 nan 0.000 0.493 364 P HA 0.145 nan 4.420 nan 0.000 0.269 364 P C -2.097 175.134 177.300 -0.115 0.000 1.209 364 P CA -1.245 61.791 63.100 -0.107 0.000 0.776 364 P CB -0.080 31.578 31.700 -0.070 0.000 0.876 365 P HA -0.243 nan 4.420 nan 0.000 0.217 365 P C 0.953 178.195 177.300 -0.097 0.000 1.158 365 P CA 1.849 64.884 63.100 -0.109 0.000 0.887 365 P CB -0.110 31.531 31.700 -0.098 0.000 0.792 366 E N -1.217 118.931 120.200 -0.086 0.000 2.409 366 E HA -0.117 4.231 4.350 -0.002 0.000 0.198 366 E C 1.348 177.919 176.600 -0.048 0.000 1.024 366 E CA 0.859 57.210 56.400 -0.083 0.000 0.861 366 E CB -0.598 29.051 29.700 -0.085 0.000 0.788 366 E HN 0.339 nan 8.360 nan 0.000 0.521 367 Q N -0.131 119.651 119.800 -0.029 0.000 2.135 367 Q HA 0.160 4.498 4.340 -0.002 0.000 0.222 367 Q C -0.356 175.686 176.000 0.069 0.000 0.808 367 Q CA -0.090 55.734 55.803 0.035 0.000 1.049 367 Q CB 0.426 29.192 28.738 0.046 0.000 1.168 367 Q HN 0.132 nan 8.270 nan 0.000 0.483 368 N N 1.174 119.857 118.700 -0.028 0.000 2.437 368 N HA 0.080 4.819 4.740 -0.002 0.000 0.243 368 N C 1.093 176.631 175.510 0.047 0.000 1.041 368 N CA 0.083 53.073 53.050 -0.099 0.000 0.940 368 N CB 1.401 39.801 38.487 -0.146 0.000 1.133 368 N HN -0.162 nan 8.380 nan 0.000 0.506 369 V N 6.272 126.369 119.914 0.305 0.000 2.255 369 V HA -0.157 3.961 4.120 -0.002 0.000 0.247 369 V C -0.876 175.258 176.094 0.067 0.000 1.051 369 V CA 1.806 64.229 62.300 0.205 0.000 1.018 369 V CB -1.013 30.957 31.823 0.246 0.000 0.641 369 V HN 0.614 nan 8.190 nan 0.000 0.445 370 P HA -0.077 nan 4.420 nan 0.000 0.221 370 P C 1.797 179.097 177.300 0.001 0.000 1.150 370 P CA 0.822 63.898 63.100 -0.041 0.000 0.800 370 P CB 0.008 31.573 31.700 -0.225 0.000 0.787 371 L N -0.890 120.398 121.223 0.109 0.000 2.027 371 L HA -0.088 4.250 4.340 -0.002 0.000 0.206 371 L C 2.112 178.959 176.870 -0.040 0.000 1.074 371 L CA 1.756 56.654 54.840 0.097 0.000 0.745 371 L CB -1.266 40.847 42.059 0.091 0.000 0.898 371 L HN -0.142 nan 8.230 nan 0.000 0.433 372 L N -1.368 119.776 121.223 -0.131 0.000 2.046 372 L HA -0.204 4.134 4.340 -0.002 0.000 0.208 372 L C 2.445 179.156 176.870 -0.265 0.000 1.077 372 L CA 0.811 55.458 54.840 -0.321 0.000 0.747 372 L CB -0.588 41.107 42.059 -0.607 0.000 0.896 372 L HN 0.313 nan 8.230 nan 0.000 0.432 373 L N -0.089 121.038 121.223 -0.159 0.000 2.083 373 L HA -0.141 4.197 4.340 -0.002 0.000 0.209 373 L C 2.582 179.451 176.870 -0.002 0.000 1.083 373 L CA 1.928 56.730 54.840 -0.062 0.000 0.752 373 L CB -0.645 41.367 42.059 -0.078 0.000 0.899 373 L HN 0.160 nan 8.230 nan 0.000 0.433 374 A N -1.060 121.748 122.820 -0.020 0.000 1.897 374 A HA -0.095 4.224 4.320 -0.002 0.000 0.215 374 A C 2.214 179.812 177.584 0.024 0.000 1.181 374 A CA 1.508 53.541 52.037 -0.007 0.000 0.620 374 A CB -0.680 18.309 19.000 -0.019 0.000 0.821 374 A HN 0.432 nan 8.150 nan 0.000 0.443 375 L N -0.525 120.706 121.223 0.014 0.000 2.141 375 L HA -0.112 4.227 4.340 -0.002 0.000 0.209 375 L C 2.415 179.369 176.870 0.140 0.000 1.094 375 L CA 0.630 55.500 54.840 0.050 0.000 0.763 375 L CB -0.371 41.673 42.059 -0.025 0.000 0.908 375 L HN 0.228 nan 8.230 nan 0.000 0.437 376 V N 0.039 120.035 119.914 0.137 0.000 2.358 376 V HA -0.167 3.952 4.120 -0.002 0.000 0.246 376 V C 2.585 178.956 176.094 0.462 0.000 1.047 376 V CA 1.932 64.413 62.300 0.301 0.000 1.035 376 V CB -1.057 30.945 31.823 0.298 0.000 0.658 376 V HN 0.550 nan 8.190 nan 0.000 0.452 377 G N -0.301 108.702 108.800 0.338 0.000 2.404 377 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.215 377 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.215 377 G C 1.688 176.836 174.900 0.413 0.000 1.174 377 G CA 1.146 46.458 45.100 0.354 0.000 0.780 377 G HN 0.359 nan 8.290 nan 0.000 0.537 378 V N 0.166 120.293 119.914 0.356 0.000 2.343 378 V HA -0.165 3.953 4.120 -0.002 0.000 0.247 378 V C 2.265 178.684 176.094 0.543 0.000 1.051 378 V CA 1.737 64.310 62.300 0.455 0.000 1.036 378 V CB -0.565 31.459 31.823 0.335 0.000 0.654 378 V HN 0.657 nan 8.190 nan 0.000 0.451 379 W N -0.272 121.184 121.300 0.259 0.000 2.338 379 W HA -0.257 4.401 4.660 -0.002 0.000 0.304 379 W C 2.352 178.998 176.519 0.212 0.000 1.212 379 W CA 1.794 59.252 57.345 0.188 0.000 1.264 379 W CB -0.302 29.115 29.460 -0.071 0.000 1.142 379 W HN 0.320 nan 8.180 nan 0.000 0.512 380 Y N 0.315 120.815 120.300 0.333 0.000 2.243 380 Y HA -0.101 4.448 4.550 -0.002 0.000 0.293 380 Y C 2.470 178.471 175.900 0.168 0.000 1.124 380 Y CA 1.658 59.855 58.100 0.162 0.000 1.159 380 Y CB -0.939 37.600 38.460 0.132 0.000 1.008 380 Y HN -0.165 nan 8.280 nan 0.000 0.527 381 I N -0.051 120.733 120.570 0.358 0.000 2.193 381 I HA -0.294 3.874 4.170 -0.002 0.000 0.240 381 I C 1.377 177.542 176.117 0.079 0.000 1.084 381 I CA 1.818 63.265 61.300 0.245 0.000 1.365 381 I CB -0.370 37.838 38.000 0.347 0.000 1.064 381 I HN 0.194 nan 8.210 nan 0.000 0.410 382 N N -0.462 118.268 118.700 0.049 0.000 2.415 382 N HA 0.024 4.762 4.740 -0.002 0.000 0.176 382 N C 1.300 176.296 175.510 -0.858 0.000 1.042 382 N CA 0.814 53.681 53.050 -0.304 0.000 0.902 382 N CB 0.146 38.517 38.487 -0.194 0.000 0.986 382 N HN 0.188 nan 8.380 nan 0.000 0.447 383 F N -1.387 118.278 119.950 -0.474 0.000 2.514 383 F HA 0.296 4.822 4.527 -0.003 0.000 0.281 383 F C 1.102 176.062 175.800 -1.401 0.000 1.060 383 F CA -0.027 57.339 58.000 -1.057 0.000 1.397 383 F CB -0.057 38.138 39.000 -1.341 0.000 1.129 383 F HN -0.101 nan 8.300 nan 0.000 0.620 384 F N 0.458 119.986 119.950 -0.705 0.000 2.512 384 F HA 0.264 4.790 4.527 -0.003 0.000 0.296 384 F C 1.974 177.676 175.800 -0.164 0.000 1.110 384 F CA 0.985 58.782 58.000 -0.338 0.000 1.446 384 F CB -0.501 38.468 39.000 -0.052 0.000 1.092 384 F HN 0.092 nan 8.300 nan 0.000 0.554 385 G N 0.499 109.286 108.800 -0.022 0.000 2.147 385 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.244 385 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.244 385 G C 0.229 175.173 174.900 0.073 0.000 1.005 385 G CA -0.040 45.053 45.100 -0.013 0.000 0.713 385 G HN 0.635 nan 8.290 nan 0.000 0.515 386 A N 0.317 123.231 122.820 0.156 0.000 2.457 386 A HA 0.636 4.954 4.320 -0.002 0.000 0.298 386 A C 1.568 179.235 177.584 0.138 0.000 1.288 386 A CA 0.487 52.620 52.037 0.161 0.000 0.956 386 A CB 0.370 19.497 19.000 0.211 0.000 1.135 386 A HN 1.667 nan 8.150 nan 0.000 0.535 387 V N 1.336 121.302 119.914 0.087 0.000 3.623 387 V HA 0.144 4.262 4.120 -0.002 0.000 0.271 387 V C 0.765 176.914 176.094 0.092 0.000 1.248 387 V CA 1.105 63.444 62.300 0.064 0.000 1.156 387 V CB -1.569 30.263 31.823 0.014 0.000 0.870 387 V HN 0.881 nan 8.190 nan 0.000 0.453 388 T N -1.396 113.237 114.554 0.133 0.000 2.924 388 T HA 0.679 5.027 4.350 -0.002 0.000 0.291 388 T C -0.994 173.881 174.700 0.292 0.000 1.045 388 T CA -0.475 61.743 62.100 0.196 0.000 1.015 388 T CB 2.348 71.304 68.868 0.146 0.000 1.103 388 T HN 0.552 nan 8.240 nan 0.000 0.496 389 H N 0.180 119.382 119.070 0.221 0.000 3.017 389 H HA 0.627 5.181 4.556 -0.002 0.000 0.340 389 H C -0.931 174.383 175.328 -0.024 0.000 1.014 389 H CA -0.239 55.881 56.048 0.120 0.000 1.341 389 H CB 1.282 31.119 29.762 0.126 0.000 1.739 389 H HN 1.096 nan 8.280 nan 0.000 0.506 390 A N 5.833 128.307 122.820 -0.577 0.000 2.289 390 A HA 0.494 4.812 4.320 -0.002 0.000 0.298 390 A C -0.691 176.550 177.584 -0.572 0.000 1.208 390 A CA -0.650 50.879 52.037 -0.847 0.000 0.845 390 A CB 0.260 18.697 19.000 -0.939 0.000 1.125 390 A HN 0.601 nan 8.150 nan 0.000 0.517 391 I N 4.063 124.392 120.570 -0.403 0.000 2.330 391 I HA 0.224 4.393 4.170 -0.002 0.000 0.286 391 I C -0.572 175.444 176.117 -0.167 0.000 1.025 391 I CA -0.085 61.101 61.300 -0.191 0.000 1.197 391 I CB 0.671 38.588 38.000 -0.139 0.000 1.358 391 I HN 0.514 nan 8.210 nan 0.000 0.467 392 L N 8.845 129.974 121.223 -0.157 0.000 2.435 392 L HA 0.354 4.692 4.340 -0.002 0.000 0.253 392 L C -2.306 174.630 176.870 0.110 0.000 1.087 392 L CA -1.498 53.282 54.840 -0.100 0.000 0.950 392 L CB 1.124 42.940 42.059 -0.404 0.000 1.304 392 L HN 0.295 nan 8.230 nan 0.000 0.453 393 P HA 0.063 nan 4.420 nan 0.000 0.287 393 P C -0.970 176.483 177.300 0.254 0.000 1.307 393 P CA -0.258 62.980 63.100 0.231 0.000 0.777 393 P CB 0.651 32.445 31.700 0.157 0.000 0.883 394 Y N 2.826 123.197 120.300 0.118 0.000 2.667 394 Y HA 0.300 4.848 4.550 -0.002 0.000 0.340 394 Y C 0.610 176.678 175.900 0.280 0.000 1.303 394 Y CA 0.371 58.515 58.100 0.074 0.000 1.769 394 Y CB -0.192 38.067 38.460 -0.336 0.000 1.804 394 Y HN 0.340 nan 8.280 nan 0.000 0.451 395 D N 0.926 121.575 120.400 0.415 0.000 2.614 395 D HA -0.002 4.637 4.640 -0.002 0.000 0.203 395 D C 0.418 176.818 176.300 0.166 0.000 1.312 395 D CA -0.180 54.007 54.000 0.311 0.000 0.889 395 D CB 1.365 42.323 40.800 0.262 0.000 1.615 395 D HN 0.252 nan 8.370 nan 0.000 0.567 396 Q N 2.554 122.337 119.800 -0.027 0.000 2.170 396 Q HA -0.137 4.202 4.340 -0.002 0.000 0.203 396 Q C 0.940 176.989 176.000 0.081 0.000 0.976 396 Q CA 1.768 57.515 55.803 -0.094 0.000 0.858 396 Q CB -0.154 28.377 28.738 -0.344 0.000 0.907 396 Q HN 0.589 nan 8.270 nan 0.000 0.433 397 Y N -0.349 120.039 120.300 0.147 0.000 2.352 397 Y HA -0.048 4.501 4.550 -0.002 0.000 0.292 397 Y C 1.327 177.343 175.900 0.193 0.000 1.136 397 Y CA 0.665 58.878 58.100 0.188 0.000 1.227 397 Y CB -0.073 38.455 38.460 0.113 0.000 0.991 397 Y HN 0.085 nan 8.280 nan 0.000 0.545 398 L N 0.924 122.325 121.223 0.296 0.000 2.672 398 L HA -0.050 4.289 4.340 -0.002 0.000 0.236 398 L C 1.645 178.594 176.870 0.131 0.000 1.186 398 L CA -0.230 54.701 54.840 0.152 0.000 0.977 398 L CB -0.635 41.507 42.059 0.137 0.000 1.203 398 L HN 0.537 nan 8.230 nan 0.000 0.448 399 W N 0.248 121.561 121.300 0.022 0.000 2.421 399 W HA -0.108 4.551 4.660 -0.002 0.000 0.270 399 W C 1.119 177.636 176.519 -0.003 0.000 1.233 399 W CA 0.179 57.525 57.345 0.002 0.000 1.226 399 W CB -0.609 28.843 29.460 -0.012 0.000 1.121 399 W HN 0.116 nan 8.180 nan 0.000 0.579 400 R N 0.921 121.042 120.500 -0.632 0.000 2.393 400 R HA 0.093 4.432 4.340 -0.002 0.000 0.244 400 R C 1.830 177.950 176.300 -0.300 0.000 0.920 400 R CA -0.083 55.635 56.100 -0.637 0.000 1.076 400 R CB -0.827 28.932 30.300 -0.902 0.000 1.119 400 R HN 0.254 nan 8.270 nan 0.000 0.524 401 L N 1.827 122.940 121.223 -0.183 0.000 2.056 401 L HA 0.044 4.382 4.340 -0.002 0.000 0.207 401 L C -1.004 175.823 176.870 -0.072 0.000 1.078 401 L CA 1.847 56.623 54.840 -0.106 0.000 0.749 401 L CB -0.832 41.187 42.059 -0.067 0.000 0.901 401 L HN 0.005 nan 8.230 nan 0.000 0.433 402 P HA -0.128 nan 4.420 nan 0.000 0.217 402 P C 1.494 178.749 177.300 -0.075 0.000 1.150 402 P CA 1.877 64.931 63.100 -0.077 0.000 0.832 402 P CB -0.137 31.536 31.700 -0.045 0.000 0.787 403 A N -1.604 121.166 122.820 -0.083 0.000 1.930 403 A HA -0.218 4.100 4.320 -0.002 0.000 0.217 403 A C 2.245 179.766 177.584 -0.105 0.000 1.175 403 A CA 1.326 53.306 52.037 -0.096 0.000 0.627 403 A CB -1.824 17.098 19.000 -0.130 0.000 0.815 403 A HN 0.170 nan 8.150 nan 0.000 0.443 404 Y N 0.479 120.653 120.300 -0.211 0.000 2.163 404 Y HA -0.081 4.467 4.550 -0.003 0.000 0.288 404 Y C 1.883 177.659 175.900 -0.207 0.000 1.136 404 Y CA 1.766 59.733 58.100 -0.220 0.000 1.147 404 Y CB -0.198 38.115 38.460 -0.244 0.000 0.987 404 Y HN 0.192 nan 8.280 nan 0.000 0.509 405 L N 0.049 121.211 121.223 -0.103 0.000 2.275 405 L HA -0.207 4.132 4.340 -0.002 0.000 0.215 405 L C 2.372 179.127 176.870 -0.191 0.000 1.119 405 L CA 1.051 55.776 54.840 -0.193 0.000 0.790 405 L CB -0.542 41.358 42.059 -0.264 0.000 0.919 405 L HN 0.359 nan 8.230 nan 0.000 0.443 406 Q N -0.271 119.435 119.800 -0.158 0.000 2.050 406 Q HA -0.276 4.062 4.340 -0.002 0.000 0.202 406 Q C 2.234 178.138 176.000 -0.159 0.000 0.980 406 Q CA 1.755 57.489 55.803 -0.114 0.000 0.840 406 Q CB -0.033 28.654 28.738 -0.085 0.000 0.898 406 Q HN 0.512 nan 8.270 nan 0.000 0.424 407 Q N 0.313 119.963 119.800 -0.249 0.000 2.016 407 Q HA -0.187 4.152 4.340 -0.002 0.000 0.200 407 Q C 2.134 177.940 176.000 -0.323 0.000 0.978 407 Q CA 1.008 56.641 55.803 -0.283 0.000 0.833 407 Q CB -0.104 28.418 28.738 -0.360 0.000 0.895 407 Q HN 0.297 nan 8.270 nan 0.000 0.427 408 L N 1.340 122.284 121.223 -0.465 0.000 2.043 408 L HA -0.219 4.120 4.340 -0.002 0.000 0.212 408 L C 1.911 178.651 176.870 -0.216 0.000 1.075 408 L CA 2.318 56.885 54.840 -0.455 0.000 0.752 408 L CB -0.679 41.106 42.059 -0.457 0.000 0.891 408 L HN 0.363 nan 8.230 nan 0.000 0.432 409 D N -1.214 119.108 120.400 -0.129 0.000 2.214 409 D HA -0.108 4.531 4.640 -0.002 0.000 0.217 409 D C 2.129 178.430 176.300 0.001 0.000 0.973 409 D CA 1.437 55.426 54.000 -0.018 0.000 0.880 409 D CB 0.082 40.888 40.800 0.009 0.000 1.031 409 D HN 0.359 nan 8.370 nan 0.000 0.468 410 M N 0.513 120.096 119.600 -0.027 0.000 2.117 410 M HA -0.096 4.382 4.480 -0.002 0.000 0.262 410 M C 2.182 178.463 176.300 -0.033 0.000 1.065 410 M CA 1.258 56.546 55.300 -0.020 0.000 1.114 410 M CB -0.166 32.415 32.600 -0.032 0.000 1.361 410 M HN 0.003 nan 8.290 nan 0.000 0.408 411 E N -0.344 119.819 120.200 -0.060 0.000 2.285 411 E HA -0.092 4.257 4.350 -0.002 0.000 0.194 411 E C 1.751 178.344 176.600 -0.011 0.000 0.997 411 E CA 0.833 57.203 56.400 -0.050 0.000 0.845 411 E CB 0.276 29.930 29.700 -0.077 0.000 0.782 411 E HN 0.407 nan 8.360 nan 0.000 0.491 412 S N 0.836 116.535 115.700 -0.002 0.000 2.356 412 S HA -0.002 4.467 4.470 -0.002 0.000 0.219 412 S C 1.338 175.968 174.600 0.050 0.000 1.036 412 S CA 0.651 58.872 58.200 0.036 0.000 0.965 412 S CB 0.022 63.260 63.200 0.064 0.000 0.864 412 S HN 0.250 nan 8.310 nan 0.000 0.471 413 N N 1.024 119.778 118.700 0.090 0.000 2.230 413 N HA 0.165 4.904 4.740 -0.002 0.000 0.202 413 N C 0.465 176.030 175.510 0.091 0.000 1.119 413 N CA 0.045 53.198 53.050 0.171 0.000 0.851 413 N CB 0.350 39.058 38.487 0.369 0.000 0.990 413 N HN 0.317 nan 8.380 nan 0.000 0.497 414 G N 0.990 109.802 108.800 0.019 0.000 3.343 414 G HA2 0.135 4.094 3.960 -0.002 0.000 0.264 414 G HA3 0.135 4.094 3.960 -0.002 0.000 0.264 414 G C 0.116 174.962 174.900 -0.089 0.000 0.884 414 G CA -0.194 44.878 45.100 -0.048 0.000 1.916 414 G HN -0.125 nan 8.290 nan 0.000 0.618 415 K N 0.868 121.232 120.400 -0.060 0.000 2.385 415 K HA 0.338 4.656 4.320 -0.002 0.000 0.248 415 K C -0.484 176.119 176.600 0.005 0.000 0.955 415 K CA -1.012 55.245 56.287 -0.051 0.000 0.816 415 K CB 1.945 34.480 32.500 0.060 0.000 1.250 415 K HN 0.326 nan 8.250 nan 0.000 0.434 416 Y N -2.033 118.258 120.300 -0.015 0.000 2.588 416 Y HA 0.436 4.985 4.550 -0.003 0.000 0.247 416 Y C -0.164 175.714 175.900 -0.037 0.000 1.157 416 Y CA -1.182 56.890 58.100 -0.048 0.000 1.215 416 Y CB -0.124 38.304 38.460 -0.053 0.000 1.245 416 Y HN 0.034 nan 8.280 nan 0.000 0.534 417 V N 2.047 122.132 119.914 0.284 0.000 2.656 417 V HA 0.500 4.618 4.120 -0.002 0.000 0.307 417 V C 0.324 176.480 176.094 0.104 0.000 1.051 417 V CA -0.406 61.983 62.300 0.148 0.000 0.893 417 V CB 2.140 34.056 31.823 0.155 0.000 0.999 417 V HN 0.441 nan 8.190 nan 0.000 0.426 418 T N 1.873 116.462 114.554 0.058 0.000 2.732 418 T HA 0.303 4.651 4.350 -0.002 0.000 0.287 418 T C 1.160 175.897 174.700 0.061 0.000 0.993 418 T CA -0.335 61.797 62.100 0.054 0.000 0.966 418 T CB 0.728 69.608 68.868 0.019 0.000 1.047 418 T HN 0.569 nan 8.240 nan 0.000 0.527 419 R N 0.350 120.889 120.500 0.066 0.000 2.115 419 R HA -0.045 4.294 4.340 -0.002 0.000 0.230 419 R C 2.690 179.022 176.300 0.055 0.000 1.111 419 R CA 1.424 57.574 56.100 0.083 0.000 0.976 419 R CB -0.486 29.871 30.300 0.095 0.000 0.870 419 R HN 0.837 nan 8.270 nan 0.000 0.445 420 S N -0.564 115.155 115.700 0.032 0.000 2.607 420 S HA 0.073 4.541 4.470 -0.002 0.000 0.224 420 S C 1.400 176.002 174.600 0.003 0.000 0.969 420 S CA 0.452 58.661 58.200 0.016 0.000 0.927 420 S CB 0.386 63.589 63.200 0.005 0.000 0.772 420 S HN 0.530 nan 8.310 nan 0.000 0.533 421 G N 0.737 109.539 108.800 0.003 0.000 2.141 421 G HA2 -0.205 3.753 3.960 -0.002 0.000 0.242 421 G HA3 -0.205 3.753 3.960 -0.002 0.000 0.242 421 G C -0.088 174.799 174.900 -0.023 0.000 0.982 421 G CA 0.081 45.172 45.100 -0.015 0.000 0.662 421 G HN 0.475 nan 8.290 nan 0.000 0.527 422 K N 1.444 121.833 120.400 -0.019 0.000 2.110 422 K HA 0.563 4.881 4.320 -0.002 0.000 0.263 422 K C 0.857 177.434 176.600 -0.037 0.000 0.975 422 K CA 0.116 56.382 56.287 -0.034 0.000 0.895 422 K CB 1.087 33.565 32.500 -0.036 0.000 1.060 422 K HN 0.465 nan 8.250 nan 0.000 0.448 423 T N -1.652 112.863 114.554 -0.065 0.000 2.888 423 T HA 0.172 4.520 4.350 -0.002 0.000 0.301 423 T C 0.826 175.483 174.700 -0.072 0.000 1.001 423 T CA -0.943 61.103 62.100 -0.089 0.000 1.147 423 T CB 0.050 68.839 68.868 -0.132 0.000 0.931 423 T HN 0.331 nan 8.240 nan 0.000 0.541 424 V N 1.806 121.687 119.914 -0.054 0.000 2.740 424 V HA 0.290 4.409 4.120 -0.002 0.000 0.303 424 V C 0.735 176.768 176.094 -0.101 0.000 1.054 424 V CA -0.228 62.029 62.300 -0.072 0.000 1.106 424 V CB 0.835 32.617 31.823 -0.070 0.000 0.957 424 V HN 0.967 nan 8.190 nan 0.000 0.486 425 S N 2.081 117.706 115.700 -0.124 0.000 2.554 425 S HA 0.233 4.701 4.470 -0.002 0.000 0.226 425 S C 0.631 175.154 174.600 -0.128 0.000 0.980 425 S CA 0.299 58.426 58.200 -0.121 0.000 0.939 425 S CB -0.209 62.918 63.200 -0.121 0.000 0.832 425 S HN 1.194 nan 8.310 nan 0.000 0.486 426 T N -1.093 113.365 114.554 -0.160 0.000 2.887 426 T HA 0.662 5.010 4.350 -0.002 0.000 0.292 426 T C -0.404 174.146 174.700 -0.250 0.000 1.087 426 T CA -0.887 61.119 62.100 -0.157 0.000 1.009 426 T CB 0.797 69.587 68.868 -0.129 0.000 1.203 426 T HN 0.000 nan 8.240 nan 0.000 0.518 427 L N 2.394 123.458 121.223 -0.265 0.000 2.426 427 L HA 0.388 4.727 4.340 -0.002 0.000 0.271 427 L C 1.571 177.973 176.870 -0.781 0.000 1.169 427 L CA -0.369 54.260 54.840 -0.352 0.000 0.836 427 L CB 1.065 42.984 42.059 -0.232 0.000 1.112 427 L HN 1.133 nan 8.230 nan 0.000 0.465 428 T N -0.663 113.406 114.554 -0.808 0.000 2.847 428 T HA 0.332 4.681 4.350 -0.002 0.000 0.237 428 T C 0.679 174.753 174.700 -1.044 0.000 1.049 428 T CA -0.063 61.179 62.100 -1.430 0.000 1.107 428 T CB -0.100 68.345 68.868 -0.705 0.000 2.638 428 T HN 0.593 nan 8.240 nan 0.000 0.487 429 G N 3.522 112.067 108.800 -0.425 0.000 2.265 429 G HA2 0.444 4.403 3.960 -0.002 0.000 0.240 429 G HA3 0.444 4.403 3.960 -0.002 0.000 0.240 429 G C -2.148 172.748 174.900 -0.007 0.000 1.270 429 G CA -0.653 44.450 45.100 0.006 0.000 0.901 429 G HN 0.684 nan 8.290 nan 0.000 0.507 430 P HA 0.385 nan 4.420 nan 0.000 0.280 430 P C -0.516 176.839 177.300 0.092 0.000 1.272 430 P CA -0.868 62.291 63.100 0.099 0.000 0.819 430 P CB 1.451 33.261 31.700 0.184 0.000 1.122 431 I N 1.139 121.763 120.570 0.091 0.000 2.396 431 I HA 0.110 4.279 4.170 -0.002 0.000 0.289 431 I C 0.662 176.887 176.117 0.180 0.000 1.056 431 I CA -0.009 61.340 61.300 0.083 0.000 1.365 431 I CB -0.284 37.731 38.000 0.024 0.000 1.407 431 I HN 0.113 nan 8.210 nan 0.000 0.509 432 I N 7.812 128.474 120.570 0.153 0.000 2.385 432 I HA 0.424 4.592 4.170 -0.002 0.000 0.294 432 I C -0.136 176.111 176.117 0.215 0.000 0.988 432 I CA -0.391 61.015 61.300 0.177 0.000 1.265 432 I CB 0.857 38.903 38.000 0.077 0.000 1.388 432 I HN 0.492 nan 8.210 nan 0.000 0.480 433 F N 2.708 122.615 119.950 -0.072 0.000 2.789 433 F HA 0.924 5.449 4.527 -0.003 0.000 0.319 433 F C -0.357 175.364 175.800 -0.132 0.000 1.168 433 F CA -0.972 56.949 58.000 -0.132 0.000 0.934 433 F CB 1.571 40.441 39.000 -0.218 0.000 1.375 433 F HN 0.709 nan 8.300 nan 0.000 0.480 434 G N 0.807 109.436 108.800 -0.284 0.000 2.333 434 G HA2 0.443 4.402 3.960 -0.002 0.000 0.330 434 G HA3 0.443 4.402 3.960 -0.002 0.000 0.330 434 G C -2.383 172.602 174.900 0.142 0.000 1.465 434 G CA -0.947 44.024 45.100 -0.216 0.000 0.996 434 G HN 0.784 nan 8.290 nan 0.000 0.655 435 E N -0.773 119.634 120.200 0.346 0.000 2.367 435 E HA 0.695 5.044 4.350 -0.002 0.000 0.273 435 E C 0.344 177.032 176.600 0.147 0.000 0.903 435 E CA -0.231 56.333 56.400 0.274 0.000 0.764 435 E CB 2.152 32.061 29.700 0.349 0.000 1.252 435 E HN 1.283 nan 8.360 nan 0.000 0.446 436 A N 1.256 124.146 122.820 0.117 0.000 2.511 436 A HA 0.475 4.793 4.320 -0.002 0.000 0.242 436 A C 0.686 178.194 177.584 -0.125 0.000 1.069 436 A CA 0.707 52.767 52.037 0.039 0.000 0.763 436 A CB -0.009 19.062 19.000 0.117 0.000 1.001 436 A HN 0.487 nan 8.150 nan 0.000 0.498 437 G N 0.415 108.978 108.800 -0.395 0.000 2.507 437 G HA2 0.405 4.364 3.960 -0.002 0.000 0.271 437 G HA3 0.405 4.364 3.960 -0.002 0.000 0.271 437 G C 0.905 175.589 174.900 -0.360 0.000 1.189 437 G CA 0.364 44.985 45.100 -0.798 0.000 0.859 437 G HN 1.202 nan 8.290 nan 0.000 0.542 438 T N -1.349 113.136 114.554 -0.115 0.000 3.252 438 T HA -0.007 4.341 4.350 -0.002 0.000 0.250 438 T C 1.416 176.023 174.700 -0.154 0.000 1.123 438 T CA 0.208 62.189 62.100 -0.197 0.000 1.006 438 T CB -0.228 68.690 68.868 0.083 0.000 0.992 438 T HN 0.375 nan 8.240 nan 0.000 0.547 439 N N 1.861 120.457 118.700 -0.174 0.000 2.244 439 N HA 0.064 4.802 4.740 -0.002 0.000 0.183 439 N C 2.123 177.486 175.510 -0.245 0.000 1.016 439 N CA 1.142 54.108 53.050 -0.140 0.000 0.866 439 N CB -0.658 37.764 38.487 -0.109 0.000 0.980 439 N HN 0.568 nan 8.380 nan 0.000 0.430 440 G N 0.538 109.069 108.800 -0.448 0.000 2.448 440 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.219 440 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.219 440 G C 1.374 175.583 174.900 -1.152 0.000 1.127 440 G CA 0.395 44.948 45.100 -0.912 0.000 0.766 440 G HN 0.325 nan 8.290 nan 0.000 0.552 441 Q N -0.441 118.674 119.800 -1.142 0.000 2.124 441 Q HA -0.083 4.256 4.340 -0.002 0.000 0.202 441 Q C 1.652 177.321 176.000 -0.552 0.000 0.977 441 Q CA 1.066 56.246 55.803 -1.038 0.000 0.850 441 Q CB -0.097 28.198 28.738 -0.738 0.000 0.901 441 Q HN 0.627 nan 8.270 nan 0.000 0.429 442 H N -1.951 116.935 119.070 -0.306 0.000 2.517 442 H HA 0.343 4.898 4.556 -0.002 0.000 0.282 442 H C 0.746 176.004 175.328 -0.116 0.000 1.023 442 H CA 0.485 56.444 56.048 -0.149 0.000 1.169 442 H CB 0.755 30.445 29.762 -0.120 0.000 1.454 442 H HN 0.248 nan 8.280 nan 0.000 0.556 443 A N 0.592 123.346 122.820 -0.109 0.000 2.008 443 A HA 0.134 4.453 4.320 -0.002 0.000 0.201 443 A C 0.912 178.569 177.584 0.122 0.000 1.794 443 A CA 0.042 52.067 52.037 -0.021 0.000 0.952 443 A CB -0.044 18.927 19.000 -0.049 0.000 1.147 443 A HN 0.229 nan 8.150 nan 0.000 0.589 444 F N -3.763 116.335 119.950 0.247 0.000 2.838 444 F HA 0.501 5.026 4.527 -0.002 0.000 0.329 444 F C 0.865 176.909 175.800 0.405 0.000 1.116 444 F CA -0.886 57.291 58.000 0.295 0.000 1.155 444 F CB -0.176 39.010 39.000 0.310 0.000 1.106 444 F HN 0.054 nan 8.300 nan 0.000 0.538 445 Y N 1.674 122.041 120.300 0.112 0.000 2.421 445 Y HA -0.096 4.453 4.550 -0.002 0.000 0.292 445 Y C 2.640 178.751 175.900 0.351 0.000 1.136 445 Y CA 1.345 59.597 58.100 0.253 0.000 1.255 445 Y CB -0.686 37.902 38.460 0.214 0.000 0.991 445 Y HN 0.350 nan 8.280 nan 0.000 0.552 446 Q N 0.603 120.644 119.800 0.402 0.000 2.096 446 Q HA -0.195 4.144 4.340 -0.002 0.000 0.204 446 Q C 2.151 178.300 176.000 0.248 0.000 0.982 446 Q CA 1.834 57.807 55.803 0.284 0.000 0.850 446 Q CB -0.720 28.128 28.738 0.183 0.000 0.901 446 Q HN 0.595 nan 8.270 nan 0.000 0.422 447 L N -0.630 120.745 121.223 0.254 0.000 2.072 447 L HA -0.018 4.321 4.340 -0.002 0.000 0.205 447 L C 2.149 179.121 176.870 0.169 0.000 1.079 447 L CA 1.049 56.001 54.840 0.186 0.000 0.752 447 L CB -0.149 42.014 42.059 0.174 0.000 0.906 447 L HN 0.337 nan 8.230 nan 0.000 0.436 448 I N -1.066 119.622 120.570 0.198 0.000 2.286 448 I HA -0.291 3.878 4.170 -0.002 0.000 0.248 448 I C 2.346 178.467 176.117 0.008 0.000 1.115 448 I CA 0.933 62.270 61.300 0.062 0.000 1.392 448 I CB -0.569 37.387 38.000 -0.073 0.000 1.065 448 I HN 0.372 nan 8.210 nan 0.000 0.418 449 H N 0.519 119.679 119.070 0.149 0.000 2.355 449 H HA 0.049 4.604 4.556 -0.002 0.000 0.303 449 H C 1.220 176.591 175.328 0.071 0.000 1.061 449 H CA 1.109 57.266 56.048 0.182 0.000 1.368 449 H CB 0.219 30.183 29.762 0.337 0.000 1.412 449 H HN 0.428 nan 8.280 nan 0.000 0.523 450 Q N 0.406 120.288 119.800 0.138 0.000 2.157 450 Q HA 0.242 4.580 4.340 -0.002 0.000 0.229 450 Q C 0.546 176.559 176.000 0.021 0.000 0.827 450 Q CA -0.419 55.380 55.803 -0.007 0.000 1.055 450 Q CB 1.731 30.384 28.738 -0.143 0.000 1.157 450 Q HN 0.204 nan 8.270 nan 0.000 0.482 451 G N 0.114 108.949 108.800 0.057 0.000 2.535 451 G HA2 0.202 4.161 3.960 -0.002 0.000 0.303 451 G HA3 0.202 4.161 3.960 -0.002 0.000 0.303 451 G C 0.722 175.645 174.900 0.039 0.000 1.237 451 G CA -0.265 44.863 45.100 0.047 0.000 0.986 451 G HN 0.178 nan 8.290 nan 0.000 0.494 452 T N -1.801 112.771 114.554 0.031 0.000 3.188 452 T HA 0.197 4.545 4.350 -0.002 0.000 0.250 452 T C 0.344 175.068 174.700 0.040 0.000 1.077 452 T CA -0.394 61.725 62.100 0.032 0.000 0.967 452 T CB -0.401 68.480 68.868 0.022 0.000 1.006 452 T HN 0.345 nan 8.240 nan 0.000 0.552 453 N N 1.410 120.135 118.700 0.042 0.000 2.321 453 N HA 0.405 5.143 4.740 -0.002 0.000 0.299 453 N C -1.510 174.035 175.510 0.059 0.000 1.048 453 N CA -0.698 52.380 53.050 0.045 0.000 0.836 453 N CB 2.668 41.168 38.487 0.022 0.000 1.269 453 N HN 0.188 nan 8.380 nan 0.000 0.486 454 L N 2.554 123.822 121.223 0.074 0.000 2.278 454 L HA 0.460 4.799 4.340 -0.002 0.000 0.287 454 L C -0.782 176.109 176.870 0.036 0.000 1.072 454 L CA -0.359 54.519 54.840 0.063 0.000 0.819 454 L CB 0.120 42.244 42.059 0.108 0.000 1.176 454 L HN 0.472 nan 8.230 nan 0.000 0.435 455 I N 7.192 127.766 120.570 0.006 0.000 2.437 455 I HA 0.337 4.506 4.170 -0.002 0.000 0.279 455 I C -2.214 173.852 176.117 -0.085 0.000 1.028 455 I CA -1.989 59.322 61.300 0.019 0.000 1.142 455 I CB 1.356 39.421 38.000 0.109 0.000 1.266 455 I HN 0.441 nan 8.210 nan 0.000 0.461 456 P HA 0.092 nan 4.420 nan 0.000 0.267 456 P C -0.852 176.284 177.300 -0.274 0.000 1.205 456 P CA -0.053 62.921 63.100 -0.210 0.000 0.765 456 P CB 0.470 32.145 31.700 -0.042 0.000 0.828 457 C N 2.971 122.156 119.300 -0.191 0.000 2.507 457 C HA 0.438 4.896 4.460 -0.002 0.000 0.319 457 C C -0.267 174.717 174.990 -0.010 0.000 1.208 457 C CA -0.271 58.629 59.018 -0.196 0.000 1.619 457 C CB 1.415 29.164 27.740 0.015 0.000 2.230 457 C HN 0.484 nan 8.230 nan 0.000 0.492 458 D N 1.624 121.988 120.400 -0.060 0.000 2.441 458 D HA 0.409 5.047 4.640 -0.002 0.000 0.231 458 D C -0.908 175.501 176.300 0.183 0.000 1.073 458 D CA -0.049 54.068 54.000 0.194 0.000 0.850 458 D CB 0.606 41.616 40.800 0.349 0.000 1.062 458 D HN 0.271 nan 8.370 nan 0.000 0.524 459 F N 2.490 122.512 119.950 0.120 0.000 2.371 459 F HA 0.397 4.922 4.527 -0.003 0.000 0.363 459 F C 0.624 176.678 175.800 0.425 0.000 1.122 459 F CA -0.552 57.563 58.000 0.192 0.000 1.129 459 F CB 0.623 39.506 39.000 -0.196 0.000 1.173 459 F HN 0.122 nan 8.300 nan 0.000 0.489 460 I N 3.171 124.098 120.570 0.594 0.000 2.378 460 I HA 0.719 4.887 4.170 -0.002 0.000 0.291 460 I C 0.359 176.639 176.117 0.272 0.000 0.992 460 I CA -0.453 61.121 61.300 0.458 0.000 1.154 460 I CB 1.581 39.779 38.000 0.329 0.000 1.315 460 I HN 0.646 nan 8.210 nan 0.000 0.448 461 G N 3.776 112.563 108.800 -0.022 0.000 2.692 461 G HA2 0.758 4.717 3.960 -0.002 0.000 0.291 461 G HA3 0.758 4.717 3.960 -0.002 0.000 0.291 461 G C -1.834 172.949 174.900 -0.195 0.000 1.423 461 G CA -0.663 44.134 45.100 -0.505 0.000 0.843 461 G HN 0.737 nan 8.290 nan 0.000 0.486 462 A N 0.176 122.945 122.820 -0.085 0.000 2.317 462 A HA 0.711 5.030 4.320 -0.002 0.000 0.327 462 A C 0.940 178.621 177.584 0.162 0.000 1.178 462 A CA -0.755 51.319 52.037 0.060 0.000 0.817 462 A CB 0.857 19.931 19.000 0.124 0.000 1.189 462 A HN 0.604 nan 8.150 nan 0.000 0.489 463 I N 0.156 120.817 120.570 0.151 0.000 2.286 463 I HA -0.141 4.028 4.170 -0.002 0.000 0.245 463 I C 0.818 177.115 176.117 0.300 0.000 1.104 463 I CA 1.164 62.612 61.300 0.247 0.000 1.397 463 I CB 0.039 38.157 38.000 0.198 0.000 1.072 463 I HN 0.646 nan 8.210 nan 0.000 0.417 464 Q N 0.421 120.292 119.800 0.119 0.000 2.316 464 Q HA 0.348 4.687 4.340 -0.002 0.000 0.264 464 Q C -0.494 175.380 176.000 -0.210 0.000 0.987 464 Q CA -0.323 55.464 55.803 -0.027 0.000 0.852 464 Q CB 2.484 31.224 28.738 0.003 0.000 1.287 464 Q HN 0.070 nan 8.270 nan 0.000 0.448 465 S N 0.982 116.368 115.700 -0.524 0.000 2.617 465 S HA 0.085 4.553 4.470 -0.002 0.000 0.269 465 S C 0.684 175.186 174.600 -0.163 0.000 1.292 465 S CA -0.338 57.592 58.200 -0.451 0.000 1.010 465 S CB 0.791 63.632 63.200 -0.598 0.000 0.944 465 S HN 0.574 nan 8.310 nan 0.000 0.536 466 Q N 1.785 121.552 119.800 -0.055 0.000 2.424 466 Q HA 0.167 4.506 4.340 -0.002 0.000 0.204 466 Q C -0.475 175.489 176.000 -0.060 0.000 0.933 466 Q CA 0.627 56.405 55.803 -0.043 0.000 0.929 466 Q CB -0.284 28.448 28.738 -0.010 0.000 1.037 466 Q HN 0.594 nan 8.270 nan 0.000 0.511 467 N N 1.066 119.725 118.700 -0.069 0.000 2.524 467 N HA 0.116 4.855 4.740 -0.002 0.000 0.261 467 N C -0.951 174.501 175.510 -0.097 0.000 0.998 467 N CA -0.386 52.612 53.050 -0.087 0.000 0.915 467 N CB 0.952 39.373 38.487 -0.109 0.000 1.187 467 N HN -0.327 nan 8.380 nan 0.000 0.507 468 K N 2.811 123.167 120.400 -0.073 0.000 2.155 468 K HA 0.234 4.552 4.320 -0.002 0.000 0.240 468 K C -0.466 176.111 176.600 -0.038 0.000 1.193 468 K CA -0.160 56.102 56.287 -0.042 0.000 1.104 468 K CB -0.097 32.386 32.500 -0.028 0.000 1.558 468 K HN 0.534 nan 8.250 nan 0.000 0.313 469 I N 1.549 122.089 120.570 -0.049 0.000 2.330 469 I HA 0.189 4.358 4.170 -0.002 0.000 0.286 469 I C 1.454 177.611 176.117 0.067 0.000 1.025 469 I CA -0.251 61.007 61.300 -0.071 0.000 1.197 469 I CB 0.125 37.958 38.000 -0.277 0.000 1.358 469 I HN 0.656 nan 8.210 nan 0.000 0.467 470 G N 7.324 116.173 108.800 0.081 0.000 2.698 470 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.337 470 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.337 470 G C 0.491 175.471 174.900 0.133 0.000 1.286 470 G CA 0.678 45.850 45.100 0.120 0.000 1.000 470 G HN 0.556 nan 8.290 nan 0.000 0.547 471 D N -0.218 120.267 120.400 0.142 0.000 2.395 471 D HA 0.259 4.897 4.640 -0.002 0.000 0.213 471 D C 1.661 178.040 176.300 0.132 0.000 1.110 471 D CA 0.210 54.277 54.000 0.112 0.000 0.835 471 D CB -0.050 40.784 40.800 0.056 0.000 0.965 471 D HN 0.538 nan 8.370 nan 0.000 0.505 472 H N 0.235 119.344 119.070 0.065 0.000 2.321 472 H HA -0.160 4.394 4.556 -0.002 0.000 0.295 472 H C 2.017 177.438 175.328 0.155 0.000 1.102 472 H CA 1.752 57.839 56.048 0.064 0.000 1.266 472 H CB -0.057 29.701 29.762 -0.007 0.000 1.363 472 H HN 0.344 nan 8.280 nan 0.000 0.492 473 H N 0.666 119.862 119.070 0.209 0.000 2.389 473 H HA -0.101 4.454 4.556 -0.003 0.000 0.299 473 H C 2.265 177.744 175.328 0.251 0.000 1.081 473 H CA 1.513 57.707 56.048 0.243 0.000 1.345 473 H CB 0.279 30.148 29.762 0.178 0.000 1.393 473 H HN 0.459 nan 8.280 nan 0.000 0.520 474 K N 0.703 121.211 120.400 0.180 0.000 2.103 474 K HA -0.066 4.252 4.320 -0.002 0.000 0.204 474 K C 2.037 178.699 176.600 0.102 0.000 1.052 474 K CA 1.267 57.624 56.287 0.118 0.000 0.945 474 K CB -0.226 32.347 32.500 0.121 0.000 0.722 474 K HN 0.258 nan 8.250 nan 0.000 0.443 475 I N 0.761 121.396 120.570 0.109 0.000 2.252 475 I HA -0.203 3.966 4.170 -0.002 0.000 0.245 475 I C 2.412 178.625 176.117 0.161 0.000 1.102 475 I CA 0.939 62.295 61.300 0.093 0.000 1.385 475 I CB -0.293 37.722 38.000 0.024 0.000 1.064 475 I HN 0.086 nan 8.210 nan 0.000 0.414 476 F N 1.487 121.435 119.950 -0.003 0.000 2.075 476 F HA -0.208 4.318 4.527 -0.002 0.000 0.297 476 F C 2.395 178.206 175.800 0.017 0.000 1.113 476 F CA 1.655 59.664 58.000 0.016 0.000 1.218 476 F CB -0.243 38.753 39.000 -0.006 0.000 0.984 476 F HN -0.060 nan 8.300 nan 0.000 0.472 477 M N 0.323 119.822 119.600 -0.168 0.000 2.557 477 M HA -0.060 4.418 4.480 -0.002 0.000 0.259 477 M C 2.353 178.571 176.300 -0.136 0.000 1.086 477 M CA 1.242 56.334 55.300 -0.346 0.000 1.096 477 M CB -1.716 30.672 32.600 -0.353 0.000 1.424 477 M HN 0.387 nan 8.290 nan 0.000 0.488 478 S N 0.439 116.159 115.700 0.034 0.000 2.406 478 S HA -0.069 4.399 4.470 -0.002 0.000 0.228 478 S C 1.639 176.271 174.600 0.053 0.000 1.020 478 S CA 0.901 59.168 58.200 0.111 0.000 0.965 478 S CB -0.393 62.863 63.200 0.093 0.000 0.798 478 S HN 0.475 nan 8.310 nan 0.000 0.488 479 N N 0.686 119.405 118.700 0.031 0.000 2.216 479 N HA 0.010 4.749 4.740 -0.002 0.000 0.183 479 N C 1.419 176.888 175.510 -0.068 0.000 1.017 479 N CA 1.150 54.242 53.050 0.070 0.000 0.861 479 N CB -0.477 38.143 38.487 0.221 0.000 0.986 479 N HN 0.472 nan 8.380 nan 0.000 0.428 480 F N 1.646 121.287 119.950 -0.515 0.000 2.069 480 F HA -0.181 4.345 4.527 -0.003 0.000 0.298 480 F C 1.777 177.148 175.800 -0.714 0.000 1.113 480 F CA 1.513 58.921 58.000 -0.986 0.000 1.214 480 F CB -0.448 37.846 39.000 -1.176 0.000 0.978 480 F HN -0.133 nan 8.300 nan 0.000 0.474 481 F N 0.165 119.937 119.950 -0.297 0.000 2.293 481 F HA 0.116 4.642 4.527 -0.003 0.000 0.297 481 F C 2.500 178.099 175.800 -0.335 0.000 1.089 481 F CA 0.764 58.550 58.000 -0.358 0.000 1.377 481 F CB -1.626 37.291 39.000 -0.137 0.000 1.051 481 F HN 0.061 nan 8.300 nan 0.000 0.511 482 A N -0.209 122.568 122.820 -0.072 0.000 1.898 482 A HA -0.149 4.170 4.320 -0.002 0.000 0.216 482 A C 2.234 179.740 177.584 -0.130 0.000 1.181 482 A CA 1.173 53.161 52.037 -0.080 0.000 0.620 482 A CB -0.563 18.421 19.000 -0.027 0.000 0.819 482 A HN 0.249 nan 8.150 nan 0.000 0.442 483 Q N -0.168 119.544 119.800 -0.146 0.000 2.124 483 Q HA -0.147 4.191 4.340 -0.002 0.000 0.202 483 Q C 2.373 178.159 176.000 -0.356 0.000 0.977 483 Q CA 2.199 57.968 55.803 -0.057 0.000 0.850 483 Q CB -0.941 27.972 28.738 0.293 0.000 0.901 483 Q HN 0.888 nan 8.270 nan 0.000 0.429 484 T N -1.679 112.428 114.554 -0.744 0.000 2.857 484 T HA -0.115 4.234 4.350 -0.002 0.000 0.266 484 T C 1.744 176.213 174.700 -0.386 0.000 1.048 484 T CA 1.238 62.889 62.100 -0.748 0.000 1.139 484 T CB -0.105 68.253 68.868 -0.850 0.000 0.874 484 T HN 0.327 nan 8.240 nan 0.000 0.455 485 E N 1.570 121.586 120.200 -0.306 0.000 2.051 485 E HA -0.093 4.256 4.350 -0.002 0.000 0.192 485 E C 2.497 178.991 176.600 -0.177 0.000 0.991 485 E CA 1.020 57.278 56.400 -0.237 0.000 0.799 485 E CB -0.446 29.137 29.700 -0.194 0.000 0.748 485 E HN 0.612 nan 8.360 nan 0.000 0.449 486 A N 1.285 124.032 122.820 -0.122 0.000 1.883 486 A HA -0.183 4.135 4.320 -0.002 0.000 0.217 486 A C 2.245 179.867 177.584 0.064 0.000 1.186 486 A CA 1.372 53.385 52.037 -0.039 0.000 0.624 486 A CB -0.809 18.219 19.000 0.045 0.000 0.822 486 A HN 0.327 nan 8.150 nan 0.000 0.444 487 L N -1.365 119.878 121.223 0.035 0.000 2.083 487 L HA -0.198 4.141 4.340 -0.002 0.000 0.209 487 L C 2.877 179.729 176.870 -0.031 0.000 1.083 487 L CA 1.397 56.216 54.840 -0.035 0.000 0.752 487 L CB -0.409 41.536 42.059 -0.188 0.000 0.899 487 L HN 0.486 nan 8.230 nan 0.000 0.433 488 M N 0.447 119.993 119.600 -0.090 0.000 2.102 488 M HA -0.110 4.369 4.480 -0.002 0.000 0.259 488 M C 2.423 178.674 176.300 -0.081 0.000 1.083 488 M CA 1.930 57.170 55.300 -0.099 0.000 1.141 488 M CB -0.256 32.236 32.600 -0.180 0.000 1.318 488 M HN 0.271 nan 8.290 nan 0.000 0.421 489 I N -1.591 118.911 120.570 -0.113 0.000 2.353 489 I HA 0.208 4.377 4.170 -0.002 0.000 0.248 489 I C 1.405 177.502 176.117 -0.033 0.000 1.119 489 I CA 0.784 62.028 61.300 -0.093 0.000 1.417 489 I CB -1.233 36.687 38.000 -0.133 0.000 1.078 489 I HN 0.440 nan 8.210 nan 0.000 0.421 490 G N 1.703 110.498 108.800 -0.008 0.000 2.569 490 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.259 490 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.259 490 G C -0.183 174.716 174.900 -0.001 0.000 1.263 490 G CA 0.420 45.560 45.100 0.066 0.000 0.928 490 G HN 0.707 nan 8.290 nan 0.000 0.572 491 K N -0.140 120.323 120.400 0.105 0.000 2.690 491 K HA 0.497 4.815 4.320 -0.002 0.000 0.264 491 K C 0.372 177.049 176.600 0.127 0.000 1.040 491 K CA 0.207 56.537 56.287 0.072 0.000 0.946 491 K CB 0.860 33.384 32.500 0.040 0.000 1.268 491 K HN 1.215 nan 8.250 nan 0.000 0.473 492 S N 2.748 118.491 115.700 0.071 0.000 2.589 492 S HA 0.240 4.708 4.470 -0.002 0.000 0.265 492 S C -1.782 172.852 174.600 0.057 0.000 1.342 492 S CA -0.788 57.448 58.200 0.061 0.000 1.005 492 S CB 0.892 64.113 63.200 0.036 0.000 0.909 492 S HN 0.377 nan 8.310 nan 0.000 0.555 493 P HA -0.037 nan 4.420 nan 0.000 0.218 493 P C 1.464 178.783 177.300 0.031 0.000 1.148 493 P CA 1.261 64.384 63.100 0.038 0.000 0.822 493 P CB -0.103 31.612 31.700 0.025 0.000 0.784 494 S N -0.374 115.341 115.700 0.025 0.000 2.368 494 S HA -0.176 4.292 4.470 -0.002 0.000 0.225 494 S C 1.760 176.370 174.600 0.017 0.000 1.030 494 S CA 1.283 59.493 58.200 0.018 0.000 0.999 494 S CB -0.776 62.432 63.200 0.013 0.000 0.844 494 S HN 0.371 nan 8.310 nan 0.000 0.459 495 E N 0.507 120.718 120.200 0.019 0.000 2.106 495 E HA -0.077 4.271 4.350 -0.002 0.000 0.192 495 E C 2.044 178.656 176.600 0.020 0.000 0.984 495 E CA 0.993 57.400 56.400 0.013 0.000 0.806 495 E CB -0.135 29.569 29.700 0.007 0.000 0.750 495 E HN 0.270 nan 8.360 nan 0.000 0.458 496 V N 1.015 120.951 119.914 0.037 0.000 2.379 496 V HA -0.209 3.909 4.120 -0.002 0.000 0.245 496 V C 2.374 178.489 176.094 0.035 0.000 1.044 496 V CA 1.662 63.990 62.300 0.047 0.000 1.036 496 V CB -0.425 31.441 31.823 0.072 0.000 0.664 496 V HN 0.165 nan 8.190 nan 0.000 0.453 497 R N 0.560 121.077 120.500 0.029 0.000 2.081 497 R HA -0.185 4.153 4.340 -0.002 0.000 0.235 497 R C 2.612 178.922 176.300 0.017 0.000 1.131 497 R CA 1.774 57.888 56.100 0.023 0.000 0.960 497 R CB -0.291 30.021 30.300 0.019 0.000 0.856 497 R HN 0.592 nan 8.270 nan 0.000 0.436 498 R N 0.404 120.912 120.500 0.013 0.000 2.073 498 R HA -0.170 4.169 4.340 -0.002 0.000 0.234 498 R C 1.814 178.117 176.300 0.006 0.000 1.134 498 R CA 2.046 58.150 56.100 0.008 0.000 0.952 498 R CB -0.516 29.786 30.300 0.004 0.000 0.850 498 R HN 0.312 nan 8.270 nan 0.000 0.433 499 E N 0.677 120.882 120.200 0.008 0.000 2.110 499 E HA -0.122 4.226 4.350 -0.002 0.000 0.193 499 E C 2.193 178.799 176.600 0.009 0.000 0.988 499 E CA 1.119 57.522 56.400 0.006 0.000 0.804 499 E CB 0.006 29.710 29.700 0.006 0.000 0.745 499 E HN 0.434 nan 8.360 nan 0.000 0.458 500 L N 0.186 121.418 121.223 0.015 0.000 2.109 500 L HA -0.104 4.235 4.340 -0.002 0.000 0.207 500 L C 2.225 179.102 176.870 0.012 0.000 1.086 500 L CA 0.954 55.803 54.840 0.016 0.000 0.760 500 L CB -0.081 41.992 42.059 0.022 0.000 0.910 500 L HN 0.072 nan 8.230 nan 0.000 0.437 501 E N -0.093 120.113 120.200 0.010 0.000 2.274 501 E HA -0.107 4.242 4.350 -0.002 0.000 0.194 501 E C 2.156 178.759 176.600 0.005 0.000 0.996 501 E CA 0.892 57.296 56.400 0.008 0.000 0.840 501 E CB 0.041 29.746 29.700 0.007 0.000 0.772 501 E HN 0.434 nan 8.360 nan 0.000 0.491 502 A N 0.685 123.507 122.820 0.004 0.000 1.970 502 A HA 0.232 4.551 4.320 -0.002 0.000 0.216 502 A C 1.591 179.176 177.584 0.001 0.000 1.170 502 A CA 1.005 53.043 52.037 0.001 0.000 0.645 502 A CB -0.290 18.709 19.000 -0.001 0.000 0.816 502 A HN 0.297 nan 8.150 nan 0.000 0.447 503 A N -0.819 122.003 122.820 0.003 0.000 2.768 503 A HA 0.500 4.819 4.320 -0.002 0.000 0.239 503 A C 1.323 178.910 177.584 0.004 0.000 1.794 503 A CA 0.269 52.308 52.037 0.003 0.000 0.853 503 A CB -0.695 18.308 19.000 0.005 0.000 1.725 503 A HN 0.812 nan 8.150 nan 0.000 0.648 504 G N -0.437 108.366 108.800 0.004 0.000 3.678 504 G HA2 0.411 4.369 3.960 -0.002 0.000 0.287 504 G HA3 0.411 4.369 3.960 -0.002 0.000 0.287 504 G C -0.198 174.705 174.900 0.005 0.000 1.280 504 G CA 0.017 45.119 45.100 0.004 0.000 1.118 504 G HN 0.450 nan 8.290 nan 0.000 0.563 505 E N 1.140 121.344 120.200 0.007 0.000 2.089 505 E HA 0.235 4.583 4.350 -0.002 0.000 0.284 505 E C 1.621 178.226 176.600 0.008 0.000 1.023 505 E CA -0.642 55.763 56.400 0.008 0.000 0.819 505 E CB 0.507 30.213 29.700 0.011 0.000 1.076 505 E HN 0.454 nan 8.360 nan 0.000 0.396 506 R N 2.063 122.567 120.500 0.007 0.000 2.282 506 R HA 0.183 4.521 4.340 -0.002 0.000 0.195 506 R C 0.372 176.676 176.300 0.008 0.000 0.909 506 R CA -0.155 55.949 56.100 0.007 0.000 1.039 506 R CB 0.267 30.571 30.300 0.005 0.000 1.015 506 R HN 0.284 nan 8.270 nan 0.000 0.513 507 S N 0.980 116.686 115.700 0.009 0.000 2.405 507 S HA 0.396 4.865 4.470 -0.002 0.000 0.291 507 S C 1.044 175.651 174.600 0.012 0.000 1.137 507 S CA -0.030 58.176 58.200 0.010 0.000 1.061 507 S CB 1.182 64.388 63.200 0.010 0.000 1.001 507 S HN 0.414 nan 8.310 nan 0.000 0.507 508 A N 4.212 127.039 122.820 0.012 0.000 2.015 508 A HA -0.050 4.269 4.320 -0.002 0.000 0.219 508 A C 1.966 179.560 177.584 0.016 0.000 1.163 508 A CA 1.458 53.504 52.037 0.013 0.000 0.646 508 A CB -0.483 18.524 19.000 0.011 0.000 0.806 508 A HN 0.919 nan 8.150 nan 0.000 0.448 509 E N -0.115 120.094 120.200 0.015 0.000 2.047 509 E HA -0.252 4.096 4.350 -0.002 0.000 0.191 509 E C 1.994 178.607 176.600 0.021 0.000 0.987 509 E CA 1.546 57.956 56.400 0.017 0.000 0.799 509 E CB -0.113 29.595 29.700 0.014 0.000 0.752 509 E HN 0.397 nan 8.360 nan 0.000 0.449 510 K N 0.750 121.161 120.400 0.019 0.000 2.057 510 K HA -0.091 4.227 4.320 -0.002 0.000 0.207 510 K C 1.962 178.580 176.600 0.029 0.000 1.049 510 K CA 1.306 57.606 56.287 0.021 0.000 0.931 510 K CB -0.279 32.230 32.500 0.015 0.000 0.714 510 K HN 0.219 nan 8.250 nan 0.000 0.440 511 I N 0.735 121.321 120.570 0.027 0.000 2.163 511 I HA -0.293 3.875 4.170 -0.002 0.000 0.240 511 I C 1.701 177.840 176.117 0.037 0.000 1.081 511 I CA 1.192 62.511 61.300 0.031 0.000 1.353 511 I CB -0.399 37.615 38.000 0.024 0.000 1.054 511 I HN 0.210 nan 8.210 nan 0.000 0.407 512 N N 1.068 119.787 118.700 0.032 0.000 2.166 512 N HA -0.135 4.603 4.740 -0.002 0.000 0.186 512 N C 1.809 177.349 175.510 0.049 0.000 1.019 512 N CA 1.611 54.681 53.050 0.033 0.000 0.856 512 N CB -0.391 38.111 38.487 0.025 0.000 0.993 512 N HN 0.375 nan 8.380 nan 0.000 0.426 513 A N 0.534 123.389 122.820 0.058 0.000 1.897 513 A HA 0.030 4.348 4.320 -0.002 0.000 0.215 513 A C 2.240 179.922 177.584 0.162 0.000 1.181 513 A CA 0.818 52.909 52.037 0.090 0.000 0.620 513 A CB -0.515 18.520 19.000 0.059 0.000 0.821 513 A HN 0.216 nan 8.150 nan 0.000 0.443 514 L N -1.007 120.287 121.223 0.119 0.000 2.341 514 L HA -0.010 4.328 4.340 -0.002 0.000 0.214 514 L C 2.338 179.295 176.870 0.145 0.000 1.115 514 L CA 0.136 55.062 54.840 0.143 0.000 0.820 514 L CB -0.377 41.727 42.059 0.075 0.000 0.944 514 L HN 0.365 nan 8.230 nan 0.000 0.452 515 L N 1.594 122.871 121.223 0.091 0.000 1.997 515 L HA -0.172 4.167 4.340 -0.002 0.000 0.216 515 L C -0.271 176.614 176.870 0.026 0.000 1.074 515 L CA 2.426 57.300 54.840 0.057 0.000 0.763 515 L CB -1.359 40.722 42.059 0.036 0.000 0.890 515 L HN 0.134 nan 8.230 nan 0.000 0.434 516 P HA -0.149 nan 4.420 nan 0.000 0.221 516 P C 1.014 178.193 177.300 -0.201 0.000 1.150 516 P CA 1.674 64.691 63.100 -0.138 0.000 0.800 516 P CB -0.207 31.363 31.700 -0.217 0.000 0.787 517 H N 0.389 119.440 119.070 -0.032 0.000 2.428 517 H HA 0.070 4.625 4.556 -0.002 0.000 0.296 517 H C 1.776 177.051 175.328 -0.089 0.000 1.062 517 H CA 1.237 57.249 56.048 -0.059 0.000 1.350 517 H CB -0.131 29.613 29.762 -0.030 0.000 1.403 517 H HN 0.164 nan 8.280 nan 0.000 0.533 518 K N 0.238 120.689 120.400 0.085 0.000 2.404 518 K HA 0.093 4.412 4.320 -0.002 0.000 0.194 518 K C 0.047 176.748 176.600 0.169 0.000 1.023 518 K CA 0.194 56.556 56.287 0.126 0.000 1.094 518 K CB 0.757 33.349 32.500 0.154 0.000 0.841 518 K HN 0.067 nan 8.250 nan 0.000 0.523 519 T N 1.359 115.936 114.554 0.039 0.000 2.869 519 T HA 0.263 4.612 4.350 -0.002 0.000 0.295 519 T C -0.516 174.175 174.700 -0.014 0.000 0.987 519 T CA -0.001 62.156 62.100 0.096 0.000 1.109 519 T CB 0.310 69.197 68.868 0.032 0.000 0.932 519 T HN -0.107 nan 8.240 nan 0.000 0.518 520 F N 3.087 123.054 119.950 0.027 0.000 2.403 520 F HA 0.359 4.884 4.527 -0.003 0.000 0.355 520 F C 1.492 177.321 175.800 0.048 0.000 1.119 520 F CA -1.588 56.442 58.000 0.050 0.000 1.007 520 F CB 0.575 39.606 39.000 0.051 0.000 1.194 520 F HN 0.538 nan 8.300 nan 0.000 0.443 521 I N 1.048 121.721 120.570 0.172 0.000 2.454 521 I HA 0.139 4.308 4.170 -0.002 0.000 0.254 521 I C 1.334 177.536 176.117 0.142 0.000 1.156 521 I CA 0.937 62.314 61.300 0.130 0.000 1.433 521 I CB -0.957 37.102 38.000 0.098 0.000 1.082 521 I HN 0.692 nan 8.210 nan 0.000 0.432 522 G N 1.106 110.016 108.800 0.183 0.000 2.601 522 G HA2 -0.090 3.869 3.960 -0.002 0.000 0.252 522 G HA3 -0.090 3.869 3.960 -0.002 0.000 0.252 522 G C 0.733 175.701 174.900 0.112 0.000 1.294 522 G CA 0.186 45.368 45.100 0.137 0.000 0.912 522 G HN 1.612 nan 8.290 nan 0.000 0.574 523 G N -1.596 107.241 108.800 0.063 0.000 2.225 523 G HA2 -0.180 3.778 3.960 -0.002 0.000 0.267 523 G HA3 -0.180 3.778 3.960 -0.002 0.000 0.267 523 G C 0.445 175.423 174.900 0.130 0.000 1.024 523 G CA 1.449 46.585 45.100 0.060 0.000 0.784 523 G HN 1.133 nan 8.290 nan 0.000 0.507 524 R N 0.609 121.149 120.500 0.067 0.000 2.229 524 R HA 0.358 4.697 4.340 -0.002 0.000 0.328 524 R C -2.275 174.009 176.300 -0.026 0.000 1.009 524 R CA -2.003 54.118 56.100 0.036 0.000 0.864 524 R CB 1.362 31.651 30.300 -0.017 0.000 1.085 524 R HN 0.265 nan 8.270 nan 0.000 0.453 525 P HA 0.074 nan 4.420 nan 0.000 0.274 525 P C -0.544 176.697 177.300 -0.098 0.000 1.231 525 P CA -0.143 62.897 63.100 -0.100 0.000 0.790 525 P CB 1.100 32.588 31.700 -0.353 0.000 0.951 526 S N 0.803 116.488 115.700 -0.026 0.000 2.547 526 S HA 0.484 4.952 4.470 -0.002 0.000 0.270 526 S C -1.145 173.508 174.600 0.088 0.000 1.150 526 S CA -0.927 57.285 58.200 0.021 0.000 0.850 526 S CB 1.173 64.309 63.200 -0.106 0.000 1.118 526 S HN 0.359 nan 8.310 nan 0.000 0.461 527 N N 0.906 119.704 118.700 0.163 0.000 2.321 527 N HA 0.602 5.340 4.740 -0.002 0.000 0.299 527 N C -1.372 174.249 175.510 0.184 0.000 1.048 527 N CA -0.297 52.869 53.050 0.194 0.000 0.836 527 N CB 2.100 40.737 38.487 0.252 0.000 1.269 527 N HN 0.722 nan 8.380 nan 0.000 0.486 528 T N 2.353 116.987 114.554 0.133 0.000 2.770 528 T HA 0.404 4.752 4.350 -0.002 0.000 0.283 528 T C -0.328 174.523 174.700 0.252 0.000 0.988 528 T CA -0.512 61.685 62.100 0.163 0.000 0.957 528 T CB 0.708 69.602 68.868 0.044 0.000 0.930 528 T HN 0.075 nan 8.240 nan 0.000 0.443 529 L N 4.637 126.084 121.223 0.373 0.000 2.276 529 L HA 0.531 4.870 4.340 -0.002 0.000 0.286 529 L C -0.585 176.564 176.870 0.465 0.000 1.024 529 L CA -0.655 54.394 54.840 0.348 0.000 0.826 529 L CB 0.944 43.180 42.059 0.294 0.000 1.211 529 L HN 0.478 nan 8.230 nan 0.000 0.422 530 L N 6.283 127.822 121.223 0.527 0.000 2.333 530 L HA 0.657 4.995 4.340 -0.002 0.000 0.280 530 L C -0.209 176.906 176.870 0.409 0.000 1.004 530 L CA -0.293 54.866 54.840 0.531 0.000 0.820 530 L CB 1.578 44.082 42.059 0.743 0.000 1.247 530 L HN 0.501 nan 8.230 nan 0.000 0.416 531 I N 0.660 121.307 120.570 0.128 0.000 2.910 531 I HA 0.548 4.716 4.170 -0.002 0.000 0.310 531 I C 0.735 176.621 176.117 -0.386 0.000 1.043 531 I CA -0.869 60.314 61.300 -0.195 0.000 1.053 531 I CB 1.687 39.634 38.000 -0.087 0.000 1.242 531 I HN 0.630 nan 8.210 nan 0.000 0.452 532 K N 1.579 121.513 120.400 -0.776 0.000 2.057 532 K HA -0.001 4.318 4.320 -0.002 0.000 0.206 532 K C 0.301 176.812 176.600 -0.147 0.000 1.050 532 K CA 1.499 57.513 56.287 -0.455 0.000 0.935 532 K CB 0.143 32.374 32.500 -0.449 0.000 0.715 532 K HN 0.914 nan 8.250 nan 0.000 0.439 533 S N -0.889 114.737 115.700 -0.123 0.000 2.552 533 S HA 0.222 4.691 4.470 -0.002 0.000 0.272 533 S C -1.218 173.390 174.600 0.013 0.000 1.150 533 S CA -1.112 57.081 58.200 -0.012 0.000 0.849 533 S CB 1.125 64.338 63.200 0.023 0.000 1.113 533 S HN 0.059 nan 8.310 nan 0.000 0.458 534 L N 3.509 124.783 121.223 0.085 0.000 2.399 534 L HA 0.418 4.756 4.340 -0.002 0.000 0.257 534 L C 0.590 177.516 176.870 0.093 0.000 1.236 534 L CA 0.503 55.398 54.840 0.092 0.000 1.144 534 L CB -0.616 41.535 42.059 0.154 0.000 1.379 534 L HN 0.967 nan 8.230 nan 0.000 0.414 535 T N 0.592 115.114 114.554 -0.053 0.000 2.881 535 T HA 0.453 4.801 4.350 -0.002 0.000 0.278 535 T C -1.771 172.652 174.700 -0.462 0.000 0.982 535 T CA -1.807 60.093 62.100 -0.332 0.000 0.989 535 T CB 1.115 69.870 68.868 -0.188 0.000 1.058 535 T HN 0.171 nan 8.240 nan 0.000 0.529 536 P HA -0.044 nan 4.420 nan 0.000 0.218 536 P C 1.653 178.806 177.300 -0.245 0.000 1.148 536 P CA 0.814 63.645 63.100 -0.450 0.000 0.822 536 P CB 0.077 31.498 31.700 -0.465 0.000 0.784 537 R N -0.248 120.128 120.500 -0.207 0.000 2.075 537 R HA -0.088 4.251 4.340 -0.002 0.000 0.232 537 R C 2.059 178.320 176.300 -0.065 0.000 1.126 537 R CA 1.576 57.612 56.100 -0.107 0.000 0.963 537 R CB -0.757 29.493 30.300 -0.084 0.000 0.858 537 R HN 0.061 nan 8.270 nan 0.000 0.435 538 A N 0.940 123.711 122.820 -0.082 0.000 1.902 538 A HA -0.154 4.165 4.320 -0.002 0.000 0.217 538 A C 2.011 179.590 177.584 -0.008 0.000 1.181 538 A CA 1.155 53.169 52.037 -0.040 0.000 0.623 538 A CB -0.544 18.427 19.000 -0.048 0.000 0.818 538 A HN 0.383 nan 8.150 nan 0.000 0.443 539 L N 0.095 121.293 121.223 -0.041 0.000 2.056 539 L HA 0.005 4.344 4.340 -0.002 0.000 0.207 539 L C 2.392 179.290 176.870 0.045 0.000 1.078 539 L CA 2.275 57.099 54.840 -0.026 0.000 0.749 539 L CB -1.000 40.995 42.059 -0.106 0.000 0.901 539 L HN 0.294 nan 8.230 nan 0.000 0.433 540 G N -1.029 107.814 108.800 0.071 0.000 2.440 540 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.218 540 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.218 540 G C 1.596 176.600 174.900 0.174 0.000 1.154 540 G CA 0.810 46.062 45.100 0.254 0.000 0.767 540 G HN 0.633 nan 8.290 nan 0.000 0.552 541 A N 0.556 123.425 122.820 0.082 0.000 1.930 541 A HA 0.093 4.412 4.320 -0.002 0.000 0.217 541 A C 2.396 180.033 177.584 0.088 0.000 1.175 541 A CA 1.214 53.289 52.037 0.063 0.000 0.627 541 A CB -0.293 18.732 19.000 0.043 0.000 0.815 541 A HN 0.384 nan 8.150 nan 0.000 0.443 542 I N -0.060 120.581 120.570 0.117 0.000 2.202 542 I HA -0.192 3.976 4.170 -0.002 0.000 0.242 542 I C 2.089 178.363 176.117 0.262 0.000 1.091 542 I CA 0.753 62.153 61.300 0.166 0.000 1.368 542 I CB -0.208 37.905 38.000 0.188 0.000 1.058 542 I HN 0.227 nan 8.210 nan 0.000 0.410 543 I N 1.112 121.841 120.570 0.265 0.000 2.252 543 I HA -0.220 3.949 4.170 -0.002 0.000 0.245 543 I C 2.860 179.168 176.117 0.318 0.000 1.102 543 I CA 1.582 63.088 61.300 0.343 0.000 1.385 543 I CB -1.729 36.460 38.000 0.314 0.000 1.064 543 I HN 0.157 nan 8.210 nan 0.000 0.414 544 A N 0.735 123.668 122.820 0.189 0.000 1.933 544 A HA -0.246 4.072 4.320 -0.002 0.000 0.218 544 A C 2.463 179.942 177.584 -0.176 0.000 1.175 544 A CA 1.893 53.870 52.037 -0.099 0.000 0.628 544 A CB -0.665 18.238 19.000 -0.162 0.000 0.814 544 A HN 0.454 nan 8.150 nan 0.000 0.444 545 M N -1.893 117.689 119.600 -0.029 0.000 2.117 545 M HA -0.189 4.290 4.480 -0.002 0.000 0.262 545 M C 1.956 178.174 176.300 -0.138 0.000 1.065 545 M CA 1.930 57.179 55.300 -0.085 0.000 1.114 545 M CB -0.269 32.257 32.600 -0.123 0.000 1.361 545 M HN 0.467 nan 8.290 nan 0.000 0.408 546 Y N 0.965 121.288 120.300 0.039 0.000 2.314 546 Y HA -0.138 4.410 4.550 -0.002 0.000 0.293 546 Y C 2.262 178.194 175.900 0.053 0.000 1.129 546 Y CA 1.654 59.786 58.100 0.054 0.000 1.201 546 Y CB -0.406 38.107 38.460 0.088 0.000 0.999 546 Y HN 0.381 nan 8.280 nan 0.000 0.541 547 E N -1.043 119.270 120.200 0.188 0.000 2.077 547 E HA -0.211 4.138 4.350 -0.002 0.000 0.193 547 E C 1.730 178.470 176.600 0.233 0.000 0.989 547 E CA 1.274 57.815 56.400 0.234 0.000 0.800 547 E CB -0.157 29.652 29.700 0.182 0.000 0.746 547 E HN 0.549 nan 8.360 nan 0.000 0.452 548 H N 0.381 119.460 119.070 0.014 0.000 2.502 548 H HA 0.016 4.571 4.556 -0.002 0.000 0.283 548 H C 1.909 177.055 175.328 -0.304 0.000 1.015 548 H CA 0.803 56.632 56.048 -0.366 0.000 1.298 548 H CB 0.039 29.142 29.762 -1.097 0.000 1.411 548 H HN 0.084 nan 8.280 nan 0.000 0.556 549 K N 1.006 121.389 120.400 -0.028 0.000 2.025 549 K HA -0.069 4.249 4.320 -0.002 0.000 0.207 549 K C 1.952 178.590 176.600 0.063 0.000 1.049 549 K CA 1.036 57.321 56.287 -0.004 0.000 0.933 549 K CB -0.004 32.498 32.500 0.004 0.000 0.714 549 K HN 0.005 nan 8.250 nan 0.000 0.438 550 V N 2.344 122.341 119.914 0.137 0.000 2.407 550 V HA -0.257 3.861 4.120 -0.002 0.000 0.248 550 V C 2.415 178.614 176.094 0.176 0.000 1.055 550 V CA 1.654 64.047 62.300 0.154 0.000 1.049 550 V CB -0.404 31.542 31.823 0.206 0.000 0.662 550 V HN 0.390 nan 8.190 nan 0.000 0.455 551 L N -0.319 121.086 121.223 0.303 0.000 1.989 551 L HA -0.181 4.157 4.340 -0.002 0.000 0.211 551 L C 2.426 179.510 176.870 0.356 0.000 1.071 551 L CA 1.823 56.937 54.840 0.456 0.000 0.749 551 L CB -0.215 42.222 42.059 0.630 0.000 0.890 551 L HN 0.155 nan 8.230 nan 0.000 0.431 552 V N -0.189 119.888 119.914 0.272 0.000 2.295 552 V HA -0.333 3.786 4.120 -0.002 0.000 0.246 552 V C 2.495 178.542 176.094 -0.078 0.000 1.049 552 V CA 2.124 64.523 62.300 0.166 0.000 1.024 552 V CB -0.697 31.226 31.823 0.167 0.000 0.648 552 V HN 0.549 nan 8.190 nan 0.000 0.447 553 Q N -0.052 119.622 119.800 -0.211 0.000 2.084 553 Q HA -0.154 4.184 4.340 -0.002 0.000 0.202 553 Q C 2.398 177.943 176.000 -0.759 0.000 0.978 553 Q CA 1.728 57.116 55.803 -0.693 0.000 0.844 553 Q CB -0.553 27.759 28.738 -0.709 0.000 0.898 553 Q HN 0.733 nan 8.270 nan 0.000 0.426 554 G N 0.510 109.179 108.800 -0.218 0.000 2.422 554 G HA2 -0.202 3.756 3.960 -0.002 0.000 0.218 554 G HA3 -0.202 3.756 3.960 -0.002 0.000 0.218 554 G C 1.447 176.317 174.900 -0.050 0.000 1.146 554 G CA 0.826 45.935 45.100 0.015 0.000 0.769 554 G HN 0.416 nan 8.290 nan 0.000 0.547 555 A N 0.382 123.116 122.820 -0.143 0.000 1.968 555 A HA 0.206 4.524 4.320 -0.002 0.000 0.217 555 A C 2.346 179.781 177.584 -0.247 0.000 1.169 555 A CA 0.806 52.620 52.037 -0.372 0.000 0.638 555 A CB -0.230 18.470 19.000 -0.501 0.000 0.812 555 A HN 0.367 nan 8.150 nan 0.000 0.446 556 I N -1.703 118.737 120.570 -0.216 0.000 2.252 556 I HA -0.233 3.936 4.170 -0.002 0.000 0.245 556 I C 2.112 178.196 176.117 -0.055 0.000 1.102 556 I CA 0.846 62.054 61.300 -0.154 0.000 1.385 556 I CB -0.238 37.637 38.000 -0.208 0.000 1.064 556 I HN 0.489 nan 8.210 nan 0.000 0.414 557 W N 0.723 122.014 121.300 -0.016 0.000 2.595 557 W HA 0.158 4.817 4.660 -0.002 0.000 0.257 557 W C 1.825 178.289 176.519 -0.092 0.000 1.267 557 W CA 1.074 58.385 57.345 -0.057 0.000 1.300 557 W CB -1.251 28.205 29.460 -0.006 0.000 1.120 557 W HN 0.378 nan 8.180 nan 0.000 0.618 558 G N 1.080 109.922 108.800 0.070 0.000 2.143 558 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.248 558 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.248 558 G C 0.255 175.176 174.900 0.035 0.000 0.991 558 G CA 0.311 45.404 45.100 -0.011 0.000 0.689 558 G HN 0.343 nan 8.290 nan 0.000 0.522 559 I N -2.859 117.772 120.570 0.101 0.000 3.078 559 I HA 0.738 4.907 4.170 -0.002 0.000 0.318 559 I C -0.110 176.078 176.117 0.118 0.000 1.016 559 I CA -1.142 60.233 61.300 0.124 0.000 1.130 559 I CB 1.169 39.274 38.000 0.175 0.000 1.397 559 I HN -0.062 nan 8.210 nan 0.000 0.570 560 D N 1.982 122.471 120.400 0.149 0.000 2.428 560 D HA 0.220 4.858 4.640 -0.002 0.000 0.221 560 D C 0.252 176.600 176.300 0.079 0.000 1.123 560 D CA -0.187 53.925 54.000 0.187 0.000 0.869 560 D CB 1.104 42.058 40.800 0.257 0.000 1.032 560 D HN 0.579 nan 8.370 nan 0.000 0.506 561 S N 2.757 118.374 115.700 -0.138 0.000 2.660 561 S HA -0.050 4.419 4.470 -0.002 0.000 0.223 561 S C 0.443 174.685 174.600 -0.597 0.000 0.963 561 S CA 0.145 58.104 58.200 -0.401 0.000 0.932 561 S CB -0.129 62.714 63.200 -0.596 0.000 0.775 561 S HN 0.546 nan 8.310 nan 0.000 0.531 562 Y N 0.997 121.449 120.300 0.253 0.000 2.500 562 Y HA 0.262 4.810 4.550 -0.003 0.000 0.246 562 Y C 0.429 176.434 175.900 0.174 0.000 1.146 562 Y CA -1.478 56.758 58.100 0.226 0.000 1.230 562 Y CB 0.041 38.609 38.460 0.180 0.000 1.214 562 Y HN 0.235 nan 8.280 nan 0.000 0.526 563 D N -0.326 120.205 120.400 0.219 0.000 2.494 563 D HA 0.333 4.971 4.640 -0.002 0.000 0.259 563 D C -0.041 176.257 176.300 -0.004 0.000 1.109 563 D CA -0.822 53.224 54.000 0.077 0.000 1.040 563 D CB 0.818 41.715 40.800 0.161 0.000 1.175 563 D HN 0.022 nan 8.370 nan 0.000 0.584 564 Q N -0.374 119.304 119.800 -0.203 0.000 3.449 564 Q HA 0.135 4.474 4.340 -0.002 0.000 0.272 564 Q C -0.781 175.116 176.000 -0.172 0.000 0.787 564 Q CA -0.554 55.175 55.803 -0.123 0.000 0.904 564 Q CB -1.199 27.490 28.738 -0.082 0.000 1.536 564 Q HN 0.703 nan 8.270 nan 0.000 0.387 565 W N 0.914 122.233 121.300 0.031 0.000 2.595 565 W HA 0.139 4.798 4.660 -0.003 0.000 0.257 565 W C 1.939 178.458 176.519 0.002 0.000 1.267 565 W CA 1.108 58.468 57.345 0.026 0.000 1.300 565 W CB 0.122 29.605 29.460 0.039 0.000 1.120 565 W HN 0.595 nan 8.180 nan 0.000 0.618 566 G N 0.420 109.305 108.800 0.142 0.000 2.679 566 G HA2 -0.130 3.829 3.960 -0.002 0.000 0.212 566 G HA3 -0.130 3.829 3.960 -0.002 0.000 0.212 566 G C 1.329 176.242 174.900 0.022 0.000 1.137 566 G CA 1.207 46.336 45.100 0.047 0.000 0.787 566 G HN 0.310 nan 8.290 nan 0.000 0.534 567 V N -3.014 116.910 119.914 0.017 0.000 3.590 567 V HA 0.222 4.340 4.120 -0.002 0.000 0.265 567 V C 1.971 178.075 176.094 0.017 0.000 1.239 567 V CA 0.755 63.054 62.300 -0.001 0.000 1.117 567 V CB 0.315 32.123 31.823 -0.025 0.000 0.818 567 V HN 0.054 nan 8.190 nan 0.000 0.451 568 E N 1.028 121.259 120.200 0.051 0.000 2.072 568 E HA -0.120 4.229 4.350 -0.002 0.000 0.191 568 E C 1.994 178.632 176.600 0.064 0.000 0.985 568 E CA 1.582 58.024 56.400 0.069 0.000 0.801 568 E CB -0.410 29.370 29.700 0.134 0.000 0.750 568 E HN 0.600 nan 8.360 nan 0.000 0.452 569 L N 0.722 121.984 121.223 0.066 0.000 2.046 569 L HA -0.032 4.306 4.340 -0.002 0.000 0.208 569 L C 2.114 179.005 176.870 0.035 0.000 1.077 569 L CA 2.253 57.125 54.840 0.054 0.000 0.747 569 L CB -0.931 41.160 42.059 0.054 0.000 0.896 569 L HN 0.149 nan 8.230 nan 0.000 0.432 570 G N -0.915 107.898 108.800 0.022 0.000 2.422 570 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.218 570 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.218 570 G C 1.687 176.590 174.900 0.005 0.000 1.146 570 G CA 0.804 45.907 45.100 0.006 0.000 0.769 570 G HN 0.411 nan 8.290 nan 0.000 0.547 571 K N -0.125 120.281 120.400 0.011 0.000 2.025 571 K HA 0.031 4.349 4.320 -0.002 0.000 0.207 571 K C 2.587 179.198 176.600 0.019 0.000 1.049 571 K CA 0.935 57.227 56.287 0.010 0.000 0.933 571 K CB -0.266 32.240 32.500 0.011 0.000 0.714 571 K HN 0.194 nan 8.250 nan 0.000 0.438 572 V N 1.981 121.913 119.914 0.030 0.000 2.358 572 V HA -0.212 3.906 4.120 -0.002 0.000 0.246 572 V C 2.174 178.291 176.094 0.038 0.000 1.047 572 V CA 1.544 63.866 62.300 0.037 0.000 1.035 572 V CB -0.365 31.487 31.823 0.047 0.000 0.658 572 V HN 0.286 nan 8.190 nan 0.000 0.452 573 L N -0.182 121.063 121.223 0.037 0.000 2.217 573 L HA -0.061 4.277 4.340 -0.002 0.000 0.211 573 L C 2.626 179.514 176.870 0.030 0.000 1.107 573 L CA 1.170 56.038 54.840 0.047 0.000 0.783 573 L CB -0.676 41.410 42.059 0.044 0.000 0.919 573 L HN 0.366 nan 8.230 nan 0.000 0.442 574 A N -0.016 122.809 122.820 0.008 0.000 1.929 574 A HA -0.188 4.131 4.320 -0.002 0.000 0.216 574 A C 2.265 179.851 177.584 0.003 0.000 1.176 574 A CA 1.355 53.385 52.037 -0.011 0.000 0.628 574 A CB -0.231 18.757 19.000 -0.019 0.000 0.816 574 A HN 0.133 nan 8.150 nan 0.000 0.444 575 K N -0.179 120.231 120.400 0.016 0.000 2.211 575 K HA -0.025 4.293 4.320 -0.002 0.000 0.203 575 K C 2.210 178.829 176.600 0.032 0.000 1.050 575 K CA 1.322 57.622 56.287 0.022 0.000 0.945 575 K CB -0.232 32.282 32.500 0.024 0.000 0.732 575 K HN 0.404 nan 8.250 nan 0.000 0.451 576 S N -0.545 115.182 115.700 0.045 0.000 2.446 576 S HA 0.112 4.580 4.470 -0.002 0.000 0.225 576 S C 1.633 176.287 174.600 0.090 0.000 1.016 576 S CA 0.446 58.684 58.200 0.064 0.000 0.943 576 S CB -0.041 63.206 63.200 0.078 0.000 0.786 576 S HN 0.260 nan 8.310 nan 0.000 0.508 577 I N 0.969 121.583 120.570 0.073 0.000 2.716 577 I HA -0.017 4.152 4.170 -0.002 0.000 0.259 577 I C 2.065 178.195 176.117 0.022 0.000 1.172 577 I CA 0.233 61.562 61.300 0.048 0.000 1.478 577 I CB -0.146 37.825 38.000 -0.049 0.000 1.104 577 I HN 0.295 nan 8.210 nan 0.000 0.439 578 L N 2.954 124.187 121.223 0.017 0.000 1.990 578 L HA -0.134 4.204 4.340 -0.002 0.000 0.213 578 L C -0.420 176.477 176.870 0.044 0.000 1.072 578 L CA 2.427 57.279 54.840 0.021 0.000 0.755 578 L CB -1.574 40.496 42.059 0.018 0.000 0.889 578 L HN 0.125 nan 8.230 nan 0.000 0.432 579 P HA -0.138 nan 4.420 nan 0.000 0.237 579 P C 0.962 178.299 177.300 0.062 0.000 1.178 579 P CA 1.074 64.203 63.100 0.049 0.000 0.766 579 P CB 0.021 31.745 31.700 0.039 0.000 0.876 580 Q N -0.449 119.394 119.800 0.073 0.000 2.408 580 Q HA 0.152 4.490 4.340 -0.002 0.000 0.205 580 Q C 0.841 176.908 176.000 0.112 0.000 0.919 580 Q CA 0.171 56.028 55.803 0.090 0.000 0.932 580 Q CB 0.056 28.862 28.738 0.112 0.000 1.058 580 Q HN 0.339 nan 8.270 nan 0.000 0.517 581 L N 2.694 123.989 121.223 0.121 0.000 2.399 581 L HA 0.245 4.583 4.340 -0.002 0.000 0.257 581 L C -0.174 176.842 176.870 0.244 0.000 1.236 581 L CA -0.068 54.903 54.840 0.219 0.000 1.144 581 L CB -0.204 41.965 42.059 0.184 0.000 1.379 581 L HN -0.022 nan 8.230 nan 0.000 0.414 582 R N 1.632 122.248 120.500 0.193 0.000 2.807 582 R HA 0.502 4.840 4.340 -0.002 0.000 0.276 582 R C -2.715 173.663 176.300 0.130 0.000 0.979 582 R CA -2.316 53.861 56.100 0.128 0.000 0.928 582 R CB 1.579 31.921 30.300 0.069 0.000 1.191 582 R HN -0.047 nan 8.270 nan 0.000 0.471 583 P HA 0.014 nan 4.420 nan 0.000 0.263 583 P C 0.715 178.047 177.300 0.052 0.000 1.195 583 P CA 0.918 64.073 63.100 0.091 0.000 0.762 583 P CB 0.321 32.054 31.700 0.055 0.000 0.799 584 G N 2.688 111.516 108.800 0.047 0.000 2.189 584 G HA2 -0.346 3.612 3.960 -0.002 0.000 0.267 584 G HA3 -0.346 3.612 3.960 -0.002 0.000 0.267 584 G C 0.232 175.159 174.900 0.046 0.000 0.975 584 G CA 0.112 45.234 45.100 0.037 0.000 0.644 584 G HN 0.574 nan 8.290 nan 0.000 0.537 585 M N 0.972 120.610 119.600 0.063 0.000 2.219 585 M HA 0.465 4.944 4.480 -0.002 0.000 0.353 585 M C 0.601 176.944 176.300 0.071 0.000 1.304 585 M CA 0.066 55.405 55.300 0.065 0.000 1.115 585 M CB 0.298 32.944 32.600 0.076 0.000 1.664 585 M HN 0.232 nan 8.290 nan 0.000 0.459 586 R N 3.762 124.297 120.500 0.059 0.000 2.514 586 R HA 0.650 4.989 4.340 -0.002 0.000 0.301 586 R C -1.021 175.317 176.300 0.064 0.000 0.962 586 R CA -0.789 55.347 56.100 0.060 0.000 0.882 586 R CB 1.767 32.094 30.300 0.045 0.000 1.143 586 R HN 0.665 nan 8.270 nan 0.000 0.452 587 V N 0.115 120.077 119.914 0.081 0.000 3.046 587 V HA 0.563 4.682 4.120 -0.002 0.000 0.316 587 V C -0.231 175.916 176.094 0.088 0.000 1.104 587 V CA -0.731 61.626 62.300 0.095 0.000 1.006 587 V CB 2.100 34.022 31.823 0.166 0.000 1.058 587 V HN 1.002 nan 8.190 nan 0.000 0.440 588 N N -0.025 118.713 118.700 0.064 0.000 1.986 588 N HA 0.007 4.746 4.740 -0.002 0.000 0.227 588 N C 0.740 176.252 175.510 0.002 0.000 1.387 588 N CA 0.341 53.417 53.050 0.043 0.000 0.810 588 N CB -0.642 37.860 38.487 0.024 0.000 1.140 588 N HN 0.716 nan 8.380 nan 0.000 0.504 589 N N 0.071 118.728 118.700 -0.072 0.000 2.494 589 N HA -0.096 4.643 4.740 -0.002 0.000 0.182 589 N C -0.138 175.210 175.510 -0.270 0.000 1.076 589 N CA 0.552 53.484 53.050 -0.198 0.000 0.908 589 N CB -0.290 38.030 38.487 -0.279 0.000 0.967 589 N HN 0.370 nan 8.380 nan 0.000 0.449 590 H N 0.693 119.768 119.070 0.007 0.000 2.760 590 H HA 0.184 4.738 4.556 -0.002 0.000 0.301 590 H C -0.387 174.944 175.328 0.005 0.000 1.498 590 H CA -0.515 55.535 56.048 0.005 0.000 1.525 590 H CB 0.420 30.184 29.762 0.003 0.000 1.771 590 H HN 0.220 nan 8.280 nan 0.000 0.827 591 D N -1.070 119.426 120.400 0.160 0.000 2.344 591 D HA -0.004 4.635 4.640 -0.002 0.000 0.244 591 D C 1.208 177.551 176.300 0.072 0.000 1.134 591 D CA -0.074 53.974 54.000 0.081 0.000 0.930 591 D CB 0.748 41.582 40.800 0.056 0.000 1.175 591 D HN 0.438 nan 8.370 nan 0.000 0.437 592 S N 0.457 116.184 115.700 0.045 0.000 2.419 592 S HA -0.294 4.175 4.470 -0.002 0.000 0.235 592 S C 1.895 176.511 174.600 0.027 0.000 1.019 592 S CA 1.166 59.388 58.200 0.036 0.000 0.982 592 S CB -0.703 62.513 63.200 0.026 0.000 0.789 592 S HN 0.514 nan 8.310 nan 0.000 0.490 593 S N 1.409 117.120 115.700 0.018 0.000 2.335 593 S HA -0.098 4.371 4.470 -0.002 0.000 0.217 593 S C 2.008 176.601 174.600 -0.012 0.000 1.032 593 S CA 1.757 59.960 58.200 0.004 0.000 0.985 593 S CB -1.276 61.923 63.200 -0.002 0.000 0.896 593 S HN 0.669 nan 8.310 nan 0.000 0.445 594 T N 2.805 117.343 114.554 -0.026 0.000 2.759 594 T HA -0.060 4.288 4.350 -0.002 0.000 0.269 594 T C 1.748 176.396 174.700 -0.087 0.000 1.042 594 T CA 1.464 63.504 62.100 -0.099 0.000 1.140 594 T CB -0.582 68.184 68.868 -0.170 0.000 0.864 594 T HN 0.384 nan 8.240 nan 0.000 0.455 595 N N 1.058 119.764 118.700 0.010 0.000 2.058 595 N HA -0.041 4.698 4.740 -0.002 0.000 0.191 595 N C 2.232 177.764 175.510 0.037 0.000 1.037 595 N CA 1.471 54.557 53.050 0.059 0.000 0.848 595 N CB -0.978 37.562 38.487 0.088 0.000 1.021 595 N HN 0.480 nan 8.380 nan 0.000 0.422 596 G N 0.978 109.795 108.800 0.028 0.000 2.432 596 G HA2 -0.152 3.806 3.960 -0.002 0.000 0.219 596 G HA3 -0.152 3.806 3.960 -0.002 0.000 0.219 596 G C 1.703 176.620 174.900 0.029 0.000 1.135 596 G CA 0.390 45.507 45.100 0.028 0.000 0.767 596 G HN 0.223 nan 8.290 nan 0.000 0.550 597 L N -0.136 121.094 121.223 0.011 0.000 2.072 597 L HA 0.090 4.428 4.340 -0.002 0.000 0.205 597 L C 2.812 179.705 176.870 0.038 0.000 1.079 597 L CA 0.578 55.426 54.840 0.012 0.000 0.752 597 L CB -0.246 41.795 42.059 -0.030 0.000 0.906 597 L HN 0.178 nan 8.230 nan 0.000 0.436 598 I N -0.156 120.416 120.570 0.004 0.000 2.252 598 I HA -0.256 3.912 4.170 -0.002 0.000 0.245 598 I C 2.135 178.331 176.117 0.131 0.000 1.102 598 I CA 0.915 62.237 61.300 0.037 0.000 1.385 598 I CB -0.369 37.617 38.000 -0.022 0.000 1.064 598 I HN 0.333 nan 8.210 nan 0.000 0.414 599 N N 0.715 119.470 118.700 0.092 0.000 2.120 599 N HA -0.202 4.536 4.740 -0.002 0.000 0.188 599 N C 1.843 177.407 175.510 0.090 0.000 1.024 599 N CA 1.392 54.495 53.050 0.088 0.000 0.852 599 N CB -0.333 38.191 38.487 0.063 0.000 1.003 599 N HN 0.349 nan 8.380 nan 0.000 0.424 600 M N -0.593 119.061 119.600 0.090 0.000 2.132 600 M HA -0.127 4.352 4.480 -0.002 0.000 0.263 600 M C 1.908 178.266 176.300 0.097 0.000 1.065 600 M CA 1.258 56.604 55.300 0.076 0.000 1.122 600 M CB -0.106 32.534 32.600 0.067 0.000 1.365 600 M HN 0.044 nan 8.290 nan 0.000 0.411 601 F N 1.447 121.391 119.950 -0.009 0.000 2.075 601 F HA -0.260 4.266 4.527 -0.002 0.000 0.297 601 F C 1.858 177.656 175.800 -0.005 0.000 1.113 601 F CA 1.934 59.925 58.000 -0.016 0.000 1.218 601 F CB -0.530 38.459 39.000 -0.018 0.000 0.984 601 F HN 0.238 nan 8.300 nan 0.000 0.472 602 N N 0.649 119.442 118.700 0.154 0.000 2.289 602 N HA -0.155 4.583 4.740 -0.002 0.000 0.184 602 N C 1.670 177.175 175.510 -0.009 0.000 1.016 602 N CA 1.454 54.546 53.050 0.070 0.000 0.872 602 N CB -0.408 38.166 38.487 0.146 0.000 0.973 602 N HN 0.529 nan 8.380 nan 0.000 0.433 603 E N -0.131 120.064 120.200 -0.008 0.000 2.107 603 E HA 0.020 4.369 4.350 -0.002 0.000 0.191 603 E C 0.836 177.402 176.600 -0.057 0.000 0.982 603 E CA 0.696 57.086 56.400 -0.017 0.000 0.809 603 E CB 0.139 29.838 29.700 -0.001 0.000 0.756 603 E HN 0.302 nan 8.360 nan 0.000 0.459 604 L N -0.025 121.129 121.223 -0.115 0.000 3.069 604 L HA 0.158 4.497 4.340 -0.002 0.000 0.271 604 L C 1.796 178.506 176.870 -0.267 0.000 1.201 604 L CA -0.205 54.547 54.840 -0.147 0.000 1.015 604 L CB 0.567 42.561 42.059 -0.108 0.000 1.371 604 L HN 0.047 nan 8.230 nan 0.000 0.574 605 S N -1.435 114.018 115.700 -0.411 0.000 2.335 605 S HA 0.025 4.493 4.470 -0.002 0.000 0.217 605 S C 0.962 175.210 174.600 -0.587 0.000 1.032 605 S CA 0.582 58.370 58.200 -0.686 0.000 0.985 605 S CB -0.250 62.320 63.200 -1.050 0.000 0.896 605 S HN 0.347 nan 8.310 nan 0.000 0.445 606 H N 0.000 118.966 119.070 -0.174 0.000 2.539 606 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 606 H CA 0.000 55.988 56.048 -0.099 0.000 1.023 606 H CB 0.000 29.721 29.762 -0.068 0.000 1.292 606 H HN 0.000 nan 8.280 nan 0.000 0.496