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 1i48_1_A DATA FIRST_RESID 50 DATA SEQUENCE YASFLNSDGS VAIHAGERLG RGIVTDAITT PVVNTSAYFF NKTSELIDFK DATA SEQUENCE EKRRASFEYG RYGNPTTVVL EEKISALEGA ESTLLMASGM CASTVMLLAL DATA SEQUENCE VPAGGHIVTT TDCYRKTRIF IETILPKMGI TATVIDPADV GALELALNQK DATA SEQUENCE KVNLFFTESP TNPFLRCVDI ELVSKLCHEK GALVCIDGTF ATPLNQKALA DATA SEQUENCE LGADLVLHSA TKFLGGHNDV LAGCISGPLK LVSEIRNLHH ILGGALNPNA DATA SEQUENCE AYLIIRGMKT LHLRVQQQNS TALRMAEILE AHPKVRHVYY PGLQSHPEHH DATA SEQUENCE IAKKQMTGFG GAVSFEVDGD LLTTAKFVDA LKIPYIAPSF GGCESIVDQP DATA SEQUENCE AIMSYWDLSQ SDRAKYGIMD NLVRFSFGVE DFDDLKADIL QALDSI 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 50 Y HA 0.000 nan 4.550 nan 0.000 0.201 50 Y C 0.000 175.813 175.900 -0.146 0.000 1.272 50 Y CA 0.000 58.041 58.100 -0.099 0.000 1.940 50 Y CB 0.000 38.400 38.460 -0.100 0.000 1.050 51 A N 1.096 123.587 122.820 -0.548 0.000 2.355 51 A HA 0.588 4.908 4.320 -0.000 0.000 0.317 51 A C 1.000 178.231 177.584 -0.588 0.000 1.094 51 A CA 0.106 51.656 52.037 -0.812 0.000 0.764 51 A CB 1.028 19.216 19.000 -1.354 0.000 1.230 51 A HN 0.813 nan 8.150 nan 0.000 0.448 52 S N 2.125 117.578 115.700 -0.412 0.000 2.351 52 S HA -0.231 4.239 4.470 -0.000 0.000 0.220 52 S C 1.558 176.049 174.600 -0.181 0.000 1.035 52 S CA 2.115 60.197 58.200 -0.196 0.000 1.031 52 S CB -1.103 62.072 63.200 -0.042 0.000 0.928 52 S HN 1.450 nan 8.310 nan 0.000 0.433 53 F N 1.301 121.207 119.950 -0.074 0.000 2.664 53 F HA 0.431 4.958 4.527 -0.000 0.000 0.297 53 F C 0.300 176.071 175.800 -0.047 0.000 1.164 53 F CA -0.292 57.672 58.000 -0.060 0.000 1.472 53 F CB -0.730 38.225 39.000 -0.075 0.000 1.108 53 F HN 0.066 nan 8.300 nan 0.000 0.596 54 L N 1.832 122.828 121.223 -0.379 0.000 2.342 54 L HA 0.402 4.742 4.340 -0.000 0.000 0.276 54 L C -0.017 176.783 176.870 -0.117 0.000 0.997 54 L CA -0.446 54.270 54.840 -0.207 0.000 0.838 54 L CB 1.280 43.162 42.059 -0.295 0.000 1.224 54 L HN 0.006 nan 8.230 nan 0.000 0.416 55 N N 0.193 118.866 118.700 -0.045 0.000 2.672 55 N HA -0.008 4.732 4.740 -0.000 0.000 0.229 55 N C 0.754 176.252 175.510 -0.021 0.000 1.043 55 N CA 0.084 53.115 53.050 -0.032 0.000 0.932 55 N CB 0.282 38.759 38.487 -0.017 0.000 1.500 55 N HN 0.494 nan 8.380 nan 0.000 0.445 56 S N 1.807 117.502 115.700 -0.009 0.000 2.552 56 S HA -0.012 4.458 4.470 -0.000 0.000 0.289 56 S C 0.759 175.335 174.600 -0.040 0.000 1.304 56 S CA -0.268 57.925 58.200 -0.012 0.000 1.063 56 S CB 0.594 63.799 63.200 0.008 0.000 0.848 56 S HN 0.030 nan 8.310 nan 0.000 0.499 57 D N 4.748 125.119 120.400 -0.049 0.000 2.116 57 D HA -0.086 4.554 4.640 -0.000 0.000 0.193 57 D C 2.124 178.326 176.300 -0.162 0.000 0.998 57 D CA 1.807 55.760 54.000 -0.078 0.000 0.836 57 D CB -1.069 39.693 40.800 -0.062 0.000 0.951 57 D HN 0.803 nan 8.370 nan 0.000 0.449 58 G N 0.446 109.106 108.800 -0.233 0.000 2.574 58 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.220 58 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.220 58 G C 1.865 176.453 174.900 -0.519 0.000 1.173 58 G CA 1.622 46.293 45.100 -0.715 0.000 0.772 58 G HN 0.291 nan 8.290 nan 0.000 0.585 59 S N -0.125 115.466 115.700 -0.182 0.000 2.383 59 S HA -0.114 4.356 4.470 -0.000 0.000 0.229 59 S C 2.472 177.094 174.600 0.036 0.000 1.030 59 S CA 1.210 59.410 58.200 -0.001 0.000 1.002 59 S CB -0.230 63.007 63.200 0.062 0.000 0.829 59 S HN 0.228 nan 8.310 nan 0.000 0.467 60 V N 2.001 121.896 119.914 -0.033 0.000 2.244 60 V HA -0.140 3.980 4.120 -0.000 0.000 0.244 60 V C 2.645 178.697 176.094 -0.071 0.000 1.042 60 V CA 1.587 63.882 62.300 -0.010 0.000 1.006 60 V CB -1.288 30.513 31.823 -0.036 0.000 0.641 60 V HN 0.538 nan 8.190 nan 0.000 0.446 61 A N -0.688 122.050 122.820 -0.137 0.000 2.139 61 A HA -0.182 4.138 4.320 -0.000 0.000 0.221 61 A C 2.105 179.605 177.584 -0.141 0.000 1.159 61 A CA 1.922 53.872 52.037 -0.145 0.000 0.662 61 A CB -0.573 18.329 19.000 -0.162 0.000 0.796 61 A HN 0.592 nan 8.150 nan 0.000 0.463 62 I N -3.067 117.416 120.570 -0.144 0.000 2.810 62 I HA -0.006 4.164 4.170 -0.000 0.000 0.262 62 I C 1.710 177.643 176.117 -0.308 0.000 1.131 62 I CA 0.790 61.964 61.300 -0.210 0.000 1.453 62 I CB 0.011 37.887 38.000 -0.207 0.000 1.161 62 I HN 0.339 nan 8.210 nan 0.000 0.444 63 H N 0.234 119.317 119.070 0.021 0.000 2.755 63 H HA 0.415 4.971 4.556 -0.000 0.000 0.273 63 H C 0.714 176.101 175.328 0.098 0.000 1.055 63 H CA -0.135 55.969 56.048 0.093 0.000 1.191 63 H CB 0.386 30.253 29.762 0.174 0.000 1.536 63 H HN 0.146 nan 8.280 nan 0.000 0.529 64 A N 1.009 123.828 122.820 -0.002 0.000 2.522 64 A HA 0.404 4.724 4.320 -0.000 0.000 0.256 64 A C 1.491 178.818 177.584 -0.427 0.000 1.086 64 A CA 0.658 52.440 52.037 -0.425 0.000 0.763 64 A CB -0.779 17.995 19.000 -0.377 0.000 1.024 64 A HN 0.671 nan 8.150 nan 0.000 0.502 65 G N 1.841 110.234 108.800 -0.678 0.000 2.198 65 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.260 65 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.260 65 G C 0.247 175.146 174.900 -0.001 0.000 1.025 65 G CA 0.998 45.957 45.100 -0.235 0.000 0.769 65 G HN 0.876 nan 8.290 nan 0.000 0.507 66 E N -2.092 118.182 120.200 0.122 0.000 3.902 66 E HA 0.155 4.505 4.350 -0.000 0.000 0.247 66 E C 2.055 178.791 176.600 0.227 0.000 1.284 66 E CA -0.096 56.390 56.400 0.143 0.000 1.773 66 E CB -0.050 29.701 29.700 0.086 0.000 1.684 66 E HN 0.078 nan 8.360 nan 0.000 0.762 67 R N 1.677 122.374 120.500 0.328 0.000 2.165 67 R HA -0.178 4.162 4.340 -0.000 0.000 0.254 67 R C 1.958 178.399 176.300 0.234 0.000 1.153 67 R CA 1.732 58.033 56.100 0.334 0.000 0.971 67 R CB -0.752 29.778 30.300 0.383 0.000 0.878 67 R HN 0.202 nan 8.270 nan 0.000 0.449 68 L N -2.303 119.074 121.223 0.256 0.000 2.004 68 L HA 0.194 4.534 4.340 -0.000 0.000 0.205 68 L C 1.418 178.371 176.870 0.138 0.000 1.089 68 L CA 1.058 55.998 54.840 0.165 0.000 0.756 68 L CB -0.528 41.599 42.059 0.112 0.000 0.900 68 L HN 0.414 nan 8.230 nan 0.000 0.440 69 G N -2.059 106.836 108.800 0.159 0.000 2.708 69 G HA2 0.520 4.480 3.960 -0.000 0.000 0.289 69 G HA3 0.520 4.480 3.960 -0.000 0.000 0.289 69 G C -0.287 174.680 174.900 0.112 0.000 1.416 69 G CA -0.461 44.708 45.100 0.114 0.000 0.829 69 G HN -0.009 nan 8.290 nan 0.000 0.480 70 R N -1.300 119.251 120.500 0.086 0.000 2.582 70 R HA 0.266 4.606 4.340 -0.000 0.000 0.285 70 R C 1.412 177.756 176.300 0.073 0.000 0.940 70 R CA 0.706 56.852 56.100 0.078 0.000 1.072 70 R CB 0.924 31.268 30.300 0.073 0.000 1.527 70 R HN 1.349 nan 8.270 nan 0.000 0.538 71 G N 1.448 110.286 108.800 0.064 0.000 2.166 71 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.260 71 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.260 71 G C 0.377 175.314 174.900 0.062 0.000 0.986 71 G CA 0.539 45.673 45.100 0.056 0.000 0.683 71 G HN 0.362 nan 8.290 nan 0.000 0.527 72 I N 0.907 121.513 120.570 0.059 0.000 4.160 72 I HA 0.161 4.331 4.170 -0.000 0.000 0.325 72 I C 1.120 177.263 176.117 0.044 0.000 1.455 72 I CA 0.321 61.653 61.300 0.054 0.000 1.142 72 I CB 0.491 38.524 38.000 0.056 0.000 1.262 72 I HN 0.281 nan 8.210 nan 0.000 0.483 73 V N 2.420 122.360 119.914 0.043 0.000 3.972 73 V HA -0.233 3.887 4.120 -0.000 0.000 0.401 73 V C 0.098 176.213 176.094 0.035 0.000 1.430 73 V CA 1.292 63.615 62.300 0.038 0.000 1.803 73 V CB -2.115 29.727 31.823 0.032 0.000 1.686 73 V HN 0.712 nan 8.190 nan 0.000 0.457 74 T N 0.491 115.067 114.554 0.037 0.000 2.977 74 T HA 0.508 4.858 4.350 -0.000 0.000 0.345 74 T C -0.233 174.488 174.700 0.035 0.000 1.562 74 T CA -0.263 61.856 62.100 0.033 0.000 1.090 74 T CB 1.723 70.611 68.868 0.034 0.000 1.383 74 T HN 0.728 nan 8.240 nan 0.000 0.484 75 D N 0.324 120.741 120.400 0.029 0.000 2.319 75 D HA 0.388 5.028 4.640 -0.000 0.000 0.230 75 D C 0.807 177.126 176.300 0.032 0.000 1.094 75 D CA -0.348 53.669 54.000 0.029 0.000 0.856 75 D CB -0.322 40.491 40.800 0.022 0.000 0.915 75 D HN 0.860 nan 8.370 nan 0.000 0.517 76 A N 0.108 122.950 122.820 0.036 0.000 2.340 76 A HA 0.438 4.758 4.320 -0.000 0.000 0.268 76 A C 1.113 178.729 177.584 0.053 0.000 1.100 76 A CA -0.624 51.436 52.037 0.039 0.000 0.803 76 A CB 0.405 19.427 19.000 0.036 0.000 1.043 76 A HN 0.106 nan 8.150 nan 0.000 0.488 77 I N 0.919 121.522 120.570 0.055 0.000 2.193 77 I HA -0.093 4.077 4.170 -0.000 0.000 0.240 77 I C 1.927 178.087 176.117 0.072 0.000 1.084 77 I CA 1.849 63.189 61.300 0.066 0.000 1.365 77 I CB -0.234 37.803 38.000 0.061 0.000 1.064 77 I HN 0.822 nan 8.210 nan 0.000 0.410 78 T N -1.803 112.800 114.554 0.080 0.000 2.816 78 T HA 0.186 4.536 4.350 -0.000 0.000 0.282 78 T C 0.316 175.092 174.700 0.127 0.000 0.993 78 T CA -0.598 61.570 62.100 0.113 0.000 0.994 78 T CB 0.862 69.841 68.868 0.185 0.000 1.025 78 T HN -0.013 nan 8.240 nan 0.000 0.529 79 T N 4.239 118.895 114.554 0.170 0.000 2.794 79 T HA 0.396 4.746 4.350 -0.000 0.000 0.296 79 T C -2.174 172.631 174.700 0.174 0.000 0.949 79 T CA -0.725 61.468 62.100 0.153 0.000 1.101 79 T CB 0.634 69.581 68.868 0.131 0.000 0.905 79 T HN 0.594 nan 8.240 nan 0.000 0.516 80 P HA 0.206 nan 4.420 nan 0.000 0.275 80 P C -0.779 176.520 177.300 -0.002 0.000 1.227 80 P CA -0.404 62.703 63.100 0.013 0.000 0.781 80 P CB 0.628 32.331 31.700 0.006 0.000 0.906 81 V N 4.247 124.110 119.914 -0.085 0.000 2.353 81 V HA 0.062 4.182 4.120 -0.000 0.000 0.264 81 V C 0.617 176.665 176.094 -0.076 0.000 1.049 81 V CA -0.466 61.782 62.300 -0.087 0.000 0.896 81 V CB 0.915 32.625 31.823 -0.188 0.000 1.025 81 V HN 0.265 nan 8.190 nan 0.000 0.475 82 V N 5.549 125.429 119.914 -0.057 0.000 2.408 82 V HA 0.258 4.378 4.120 -0.000 0.000 0.267 82 V C 0.603 176.637 176.094 -0.100 0.000 1.047 82 V CA -0.375 61.882 62.300 -0.072 0.000 0.937 82 V CB 0.900 32.687 31.823 -0.061 0.000 0.999 82 V HN 0.802 nan 8.190 nan 0.000 0.472 83 N N 3.378 122.011 118.700 -0.111 0.000 3.194 83 N HA 0.224 4.964 4.740 -0.000 0.000 0.271 83 N C -0.249 175.160 175.510 -0.169 0.000 1.308 83 N CA 0.078 53.051 53.050 -0.128 0.000 1.042 83 N CB 1.427 39.849 38.487 -0.107 0.000 1.310 83 N HN 0.671 nan 8.380 nan 0.000 0.502 84 T N -0.995 113.414 114.554 -0.241 0.000 2.887 84 T HA 0.259 4.609 4.350 -0.000 0.000 0.288 84 T C 1.159 175.603 174.700 -0.427 0.000 1.021 84 T CA -0.489 61.404 62.100 -0.344 0.000 1.000 84 T CB 1.081 69.660 68.868 -0.481 0.000 1.034 84 T HN 0.263 nan 8.240 nan 0.000 0.467 85 S N 2.062 117.509 115.700 -0.421 0.000 2.517 85 S HA 0.630 5.099 4.470 -0.000 0.000 0.214 85 S C 0.587 174.762 174.600 -0.708 0.000 0.991 85 S CA 0.278 58.193 58.200 -0.475 0.000 0.906 85 S CB 0.031 63.035 63.200 -0.327 0.000 0.789 85 S HN 1.077 nan 8.310 nan 0.000 0.513 86 A N -0.153 122.248 122.820 -0.698 0.000 2.564 86 A HA 0.724 5.044 4.320 -0.000 0.000 0.291 86 A C -2.201 174.917 177.584 -0.776 0.000 1.102 86 A CA -0.928 50.727 52.037 -0.636 0.000 0.660 86 A CB 0.482 19.320 19.000 -0.270 0.000 1.283 86 A HN 0.349 nan 8.150 nan 0.000 0.430 87 Y N -0.259 119.978 120.300 -0.104 0.000 2.425 87 Y HA 0.580 5.130 4.550 -0.000 0.000 0.344 87 Y C -0.027 175.743 175.900 -0.217 0.000 0.969 87 Y CA -0.733 57.260 58.100 -0.178 0.000 1.052 87 Y CB 1.538 39.830 38.460 -0.280 0.000 1.215 87 Y HN 0.786 nan 8.280 nan 0.000 0.451 88 F N 0.300 120.158 119.950 -0.153 0.000 2.364 88 F HA 0.901 5.428 4.527 -0.000 0.000 0.316 88 F C -1.427 174.117 175.800 -0.426 0.000 1.133 88 F CA -1.549 56.379 58.000 -0.121 0.000 1.051 88 F CB 0.764 39.758 39.000 -0.009 0.000 1.342 88 F HN 0.166 nan 8.300 nan 0.000 0.507 89 F N 0.191 120.252 119.950 0.186 0.000 2.576 89 F HA 0.397 4.924 4.527 -0.000 0.000 0.313 89 F C 0.925 176.883 175.800 0.264 0.000 1.078 89 F CA -0.989 57.044 58.000 0.056 0.000 0.921 89 F CB 1.518 40.555 39.000 0.062 0.000 1.232 89 F HN 0.457 nan 8.300 nan 0.000 0.459 90 N N 1.205 120.098 118.700 0.323 0.000 2.188 90 N HA -0.076 4.664 4.740 -0.000 0.000 0.184 90 N C -0.368 175.278 175.510 0.227 0.000 1.018 90 N CA 1.094 54.320 53.050 0.293 0.000 0.858 90 N CB 0.109 38.711 38.487 0.192 0.000 0.989 90 N HN 0.630 nan 8.380 nan 0.000 0.426 91 K N -2.395 118.132 120.400 0.213 0.000 2.568 91 K HA 0.343 4.663 4.320 -0.000 0.000 0.273 91 K C 0.365 177.035 176.600 0.116 0.000 0.951 91 K CA -0.618 55.755 56.287 0.144 0.000 0.854 91 K CB 0.719 33.281 32.500 0.102 0.000 1.424 91 K HN -0.312 nan 8.250 nan 0.000 0.427 92 T N -0.320 114.274 114.554 0.066 0.000 2.653 92 T HA -0.320 4.030 4.350 -0.000 0.000 0.268 92 T C 1.975 176.682 174.700 0.011 0.000 1.035 92 T CA 2.348 64.455 62.100 0.013 0.000 1.154 92 T CB -0.663 68.209 68.868 0.007 0.000 0.862 92 T HN 0.775 nan 8.240 nan 0.000 0.441 93 S N 2.013 117.735 115.700 0.035 0.000 2.380 93 S HA -0.299 4.171 4.470 -0.000 0.000 0.229 93 S C 1.945 176.578 174.600 0.055 0.000 1.043 93 S CA 1.771 59.993 58.200 0.037 0.000 1.038 93 S CB -0.625 62.600 63.200 0.043 0.000 0.872 93 S HN 0.663 nan 8.310 nan 0.000 0.456 94 E N 0.650 120.906 120.200 0.092 0.000 2.047 94 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 94 E C 2.128 178.825 176.600 0.161 0.000 0.987 94 E CA 1.159 57.650 56.400 0.151 0.000 0.799 94 E CB -0.356 29.472 29.700 0.213 0.000 0.752 94 E HN 0.468 nan 8.360 nan 0.000 0.449 95 L N 1.404 122.636 121.223 0.015 0.000 2.043 95 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 95 L C 2.016 178.838 176.870 -0.080 0.000 1.075 95 L CA 1.621 56.254 54.840 -0.345 0.000 0.752 95 L CB -0.422 41.278 42.059 -0.599 0.000 0.891 95 L HN 0.146 nan 8.230 nan 0.000 0.432 96 I N -0.505 120.042 120.570 -0.038 0.000 2.127 96 I HA -0.318 3.852 4.170 -0.000 0.000 0.241 96 I C 2.168 178.292 176.117 0.013 0.000 1.075 96 I CA 1.555 62.843 61.300 -0.019 0.000 1.334 96 I CB -0.482 37.510 38.000 -0.013 0.000 1.040 96 I HN 0.304 nan 8.210 nan 0.000 0.405 97 D N 0.544 120.977 120.400 0.054 0.000 2.127 97 D HA -0.271 4.369 4.640 -0.000 0.000 0.190 97 D C 1.900 178.253 176.300 0.088 0.000 1.000 97 D CA 1.540 55.581 54.000 0.067 0.000 0.839 97 D CB -0.567 40.290 40.800 0.095 0.000 0.955 97 D HN 0.293 nan 8.370 nan 0.000 0.446 98 F N 1.868 121.845 119.950 0.044 0.000 2.065 98 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 98 F C 1.960 177.777 175.800 0.028 0.000 1.112 98 F CA 1.516 59.558 58.000 0.070 0.000 1.212 98 F CB -0.098 39.028 39.000 0.211 0.000 0.975 98 F HN -0.218 nan 8.300 nan 0.000 0.476 99 K N 0.556 120.795 120.400 -0.269 0.000 2.152 99 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 99 K C 1.679 178.108 176.600 -0.284 0.000 1.048 99 K CA 1.390 57.449 56.287 -0.380 0.000 0.933 99 K CB -0.474 31.946 32.500 -0.134 0.000 0.721 99 K HN 0.507 nan 8.250 nan 0.000 0.447 100 E N 0.725 120.823 120.200 -0.170 0.000 2.476 100 E HA -0.028 4.322 4.350 -0.000 0.000 0.191 100 E C -0.440 176.086 176.600 -0.124 0.000 1.064 100 E CA -0.048 56.281 56.400 -0.118 0.000 0.866 100 E CB 0.189 29.852 29.700 -0.061 0.000 0.952 100 E HN -0.027 nan 8.360 nan 0.000 0.492 101 K N 0.186 120.470 120.400 -0.194 0.000 3.239 101 K HA -0.201 4.119 4.320 -0.000 0.000 0.270 101 K C 0.500 177.065 176.600 -0.059 0.000 1.049 101 K CA 0.348 56.543 56.287 -0.154 0.000 0.769 101 K CB -1.217 31.202 32.500 -0.135 0.000 1.305 101 K HN 0.109 nan 8.250 nan 0.000 0.469 102 R N -0.919 119.572 120.500 -0.015 0.000 2.469 102 R HA 0.204 4.544 4.340 -0.000 0.000 0.250 102 R C 0.621 176.954 176.300 0.056 0.000 0.909 102 R CA -0.171 55.939 56.100 0.017 0.000 1.050 102 R CB 0.743 31.053 30.300 0.018 0.000 1.256 102 R HN 0.199 nan 8.270 nan 0.000 0.550 103 R N -0.138 120.430 120.500 0.114 0.000 2.888 103 R HA 0.628 4.968 4.340 -0.000 0.000 0.264 103 R C -1.771 174.655 176.300 0.210 0.000 1.045 103 R CA -0.528 55.665 56.100 0.154 0.000 0.962 103 R CB 1.985 32.410 30.300 0.209 0.000 1.210 103 R HN 0.019 nan 8.270 nan 0.000 0.479 104 A N 1.138 124.019 122.820 0.102 0.000 2.318 104 A HA 0.686 5.006 4.320 -0.000 0.000 0.324 104 A C -1.027 176.463 177.584 -0.158 0.000 1.170 104 A CA -0.354 51.692 52.037 0.016 0.000 0.810 104 A CB 1.563 20.516 19.000 -0.078 0.000 1.198 104 A HN 0.561 nan 8.150 nan 0.000 0.484 105 S N 0.482 116.003 115.700 -0.298 0.000 2.597 105 S HA 0.485 4.955 4.470 -0.000 0.000 0.274 105 S C -0.522 173.699 174.600 -0.632 0.000 1.132 105 S CA -0.501 57.319 58.200 -0.633 0.000 0.835 105 S CB 0.238 62.919 63.200 -0.865 0.000 1.092 105 S HN 0.561 nan 8.310 nan 0.000 0.457 106 F N 1.692 121.314 119.950 -0.547 0.000 2.664 106 F HA 0.321 4.848 4.527 -0.000 0.000 0.296 106 F C 1.961 177.743 175.800 -0.031 0.000 1.125 106 F CA 0.769 58.580 58.000 -0.315 0.000 1.444 106 F CB 0.021 38.634 39.000 -0.645 0.000 1.114 106 F HN 0.914 nan 8.300 nan 0.000 0.576 107 E N -0.653 119.544 120.200 -0.005 0.000 4.234 107 E HA -0.390 3.960 4.350 -0.000 0.000 0.187 107 E C -0.353 176.528 176.600 0.469 0.000 1.237 107 E CA 1.697 58.256 56.400 0.266 0.000 2.362 107 E CB -1.177 28.863 29.700 0.567 0.000 1.813 107 E HN 0.357 nan 8.360 nan 0.000 0.402 108 Y N -0.399 120.022 120.300 0.201 0.000 2.524 108 Y HA 0.535 5.085 4.550 -0.000 0.000 0.344 108 Y C 1.019 176.938 175.900 0.031 0.000 1.012 108 Y CA 0.230 58.255 58.100 -0.126 0.000 1.068 108 Y CB 1.935 39.873 38.460 -0.870 0.000 1.249 108 Y HN 0.173 nan 8.280 nan 0.000 0.468 109 G N 2.576 111.105 108.800 -0.451 0.000 2.450 109 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.220 109 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.220 109 G C 1.463 176.344 174.900 -0.033 0.000 1.130 109 G CA 0.688 45.665 45.100 -0.205 0.000 0.760 109 G HN 0.646 nan 8.290 nan 0.000 0.557 110 R N -0.859 119.632 120.500 -0.016 0.000 2.235 110 R HA -0.000 4.340 4.340 -0.000 0.000 0.213 110 R C 1.031 177.548 176.300 0.361 0.000 1.059 110 R CA 0.500 56.692 56.100 0.155 0.000 0.997 110 R CB -0.080 30.330 30.300 0.184 0.000 0.884 110 R HN 0.440 nan 8.270 nan 0.000 0.462 111 Y N -0.650 119.779 120.300 0.214 0.000 2.470 111 Y HA 0.398 4.948 4.550 -0.000 0.000 0.284 111 Y C 0.980 177.114 175.900 0.390 0.000 1.188 111 Y CA -0.020 58.126 58.100 0.077 0.000 1.269 111 Y CB 0.230 38.629 38.460 -0.103 0.000 1.094 111 Y HN 0.193 nan 8.280 nan 0.000 0.518 112 G N 0.220 109.310 108.800 0.482 0.000 2.359 112 G HA2 0.139 4.099 3.960 -0.000 0.000 0.303 112 G HA3 0.139 4.099 3.960 -0.000 0.000 0.303 112 G C -1.789 173.121 174.900 0.016 0.000 1.293 112 G CA -0.907 44.460 45.100 0.445 0.000 0.964 112 G HN 0.163 nan 8.290 nan 0.000 0.531 113 N N -0.048 118.464 118.700 -0.314 0.000 2.827 113 N HA 0.320 5.060 4.740 -0.000 0.000 0.248 113 N C -2.179 173.025 175.510 -0.510 0.000 1.074 113 N CA -0.667 51.992 53.050 -0.652 0.000 1.042 113 N CB 2.622 40.997 38.487 -0.187 0.000 1.684 113 N HN 0.202 nan 8.380 nan 0.000 0.542 114 P HA -0.120 nan 4.420 nan 0.000 0.216 114 P C 1.263 178.559 177.300 -0.006 0.000 1.153 114 P CA 1.616 64.665 63.100 -0.085 0.000 0.858 114 P CB 0.216 31.888 31.700 -0.047 0.000 0.789 115 T N -0.937 113.595 114.554 -0.037 0.000 2.867 115 T HA -0.068 4.282 4.350 -0.000 0.000 0.268 115 T C 1.772 176.485 174.700 0.021 0.000 1.057 115 T CA 1.879 63.988 62.100 0.015 0.000 1.136 115 T CB -0.662 68.217 68.868 0.018 0.000 0.874 115 T HN 0.188 nan 8.240 nan 0.000 0.466 116 T N 1.837 116.394 114.554 0.005 0.000 2.770 116 T HA -0.076 4.274 4.350 -0.000 0.000 0.258 116 T C 2.184 176.909 174.700 0.042 0.000 1.039 116 T CA 1.485 63.599 62.100 0.023 0.000 1.143 116 T CB -0.606 68.283 68.868 0.034 0.000 0.866 116 T HN 0.411 nan 8.240 nan 0.000 0.428 117 V N 1.121 121.088 119.914 0.088 0.000 2.428 117 V HA -0.193 3.927 4.120 -0.000 0.000 0.255 117 V C 2.307 178.427 176.094 0.044 0.000 1.080 117 V CA 1.622 63.984 62.300 0.103 0.000 1.083 117 V CB -1.679 30.256 31.823 0.188 0.000 0.665 117 V HN 0.315 nan 8.190 nan 0.000 0.461 118 V N 0.398 120.331 119.914 0.032 0.000 2.220 118 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 118 V C 2.554 178.624 176.094 -0.040 0.000 1.049 118 V CA 2.475 64.773 62.300 -0.003 0.000 1.003 118 V CB -0.914 30.911 31.823 0.004 0.000 0.634 118 V HN 0.611 nan 8.190 nan 0.000 0.444 119 L N 0.135 121.335 121.223 -0.038 0.000 2.129 119 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 119 L C 2.264 179.100 176.870 -0.056 0.000 1.087 119 L CA 1.998 56.802 54.840 -0.060 0.000 0.757 119 L CB -0.853 41.174 42.059 -0.053 0.000 0.896 119 L HN 0.419 nan 8.230 nan 0.000 0.434 120 E N -0.472 119.710 120.200 -0.031 0.000 2.017 120 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 120 E C 2.052 178.623 176.600 -0.049 0.000 0.997 120 E CA 1.681 58.065 56.400 -0.026 0.000 0.804 120 E CB -0.118 29.585 29.700 0.006 0.000 0.757 120 E HN 0.641 nan 8.360 nan 0.000 0.448 121 E N 0.581 120.747 120.200 -0.056 0.000 2.110 121 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 121 E C 2.087 178.590 176.600 -0.162 0.000 0.988 121 E CA 0.783 57.125 56.400 -0.097 0.000 0.804 121 E CB -0.055 29.586 29.700 -0.098 0.000 0.745 121 E HN 0.107 nan 8.360 nan 0.000 0.458 122 K N 1.009 121.313 120.400 -0.161 0.000 2.001 122 K HA -0.183 4.137 4.320 -0.000 0.000 0.214 122 K C 2.183 178.692 176.600 -0.152 0.000 1.050 122 K CA 1.396 57.570 56.287 -0.189 0.000 0.934 122 K CB -0.166 32.245 32.500 -0.149 0.000 0.718 122 K HN 0.041 nan 8.250 nan 0.000 0.443 123 I N 0.667 121.170 120.570 -0.112 0.000 2.163 123 I HA -0.321 3.849 4.170 -0.000 0.000 0.243 123 I C 2.336 178.408 176.117 -0.075 0.000 1.085 123 I CA 1.134 62.379 61.300 -0.092 0.000 1.347 123 I CB -0.280 37.677 38.000 -0.072 0.000 1.044 123 I HN 0.210 nan 8.210 nan 0.000 0.408 124 S N 0.684 116.342 115.700 -0.071 0.000 2.368 124 S HA -0.303 4.167 4.470 -0.000 0.000 0.226 124 S C 2.238 176.802 174.600 -0.061 0.000 1.044 124 S CA 1.720 59.888 58.200 -0.053 0.000 1.062 124 S CB -0.487 62.681 63.200 -0.053 0.000 0.931 124 S HN 0.592 nan 8.310 nan 0.000 0.440 125 A N 1.311 124.068 122.820 -0.105 0.000 1.883 125 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 125 A C 2.158 179.702 177.584 -0.067 0.000 1.186 125 A CA 1.307 53.285 52.037 -0.099 0.000 0.624 125 A CB -0.832 18.047 19.000 -0.202 0.000 0.822 125 A HN 0.439 nan 8.150 nan 0.000 0.444 126 L N -0.611 120.563 121.223 -0.082 0.000 1.955 126 L HA -0.188 4.152 4.340 -0.000 0.000 0.213 126 L C 2.538 179.385 176.870 -0.039 0.000 1.072 126 L CA 1.719 56.519 54.840 -0.066 0.000 0.755 126 L CB -0.669 41.339 42.059 -0.086 0.000 0.888 126 L HN 0.396 nan 8.230 nan 0.000 0.432 127 E N 0.162 120.346 120.200 -0.025 0.000 2.463 127 E HA -0.086 4.264 4.350 -0.000 0.000 0.201 127 E C 1.124 177.727 176.600 0.005 0.000 1.045 127 E CA 0.750 57.156 56.400 0.010 0.000 0.872 127 E CB -0.324 29.403 29.700 0.045 0.000 0.797 127 E HN 0.591 nan 8.360 nan 0.000 0.538 128 G N 1.246 110.040 108.800 -0.010 0.000 2.338 128 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.296 128 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.296 128 G C 0.261 175.161 174.900 0.001 0.000 1.040 128 G CA 0.494 45.590 45.100 -0.005 0.000 1.004 128 G HN 0.490 nan 8.290 nan 0.000 0.509 129 A N -1.059 121.761 122.820 -0.001 0.000 2.284 129 A HA 0.887 5.207 4.320 -0.000 0.000 0.317 129 A C 1.018 178.601 177.584 -0.001 0.000 1.120 129 A CA 0.511 52.550 52.037 0.003 0.000 0.900 129 A CB 0.878 19.882 19.000 0.007 0.000 1.319 129 A HN 0.353 nan 8.150 nan 0.000 0.494 130 E N -0.800 119.401 120.200 0.001 0.000 2.112 130 E HA 0.066 4.416 4.350 -0.000 0.000 0.190 130 E C 0.404 177.003 176.600 -0.003 0.000 0.979 130 E CA 1.089 57.489 56.400 0.000 0.000 0.814 130 E CB 0.159 29.859 29.700 0.001 0.000 0.762 130 E HN 0.631 nan 8.360 nan 0.000 0.460 131 S N -1.392 114.305 115.700 -0.005 0.000 2.567 131 S HA 0.393 4.863 4.470 -0.000 0.000 0.270 131 S C -1.151 173.443 174.600 -0.011 0.000 1.152 131 S CA -0.863 57.332 58.200 -0.008 0.000 0.835 131 S CB 1.993 65.189 63.200 -0.006 0.000 1.115 131 S HN -0.042 nan 8.310 nan 0.000 0.459 132 T N 2.471 117.016 114.554 -0.015 0.000 2.906 132 T HA 0.704 5.054 4.350 -0.000 0.000 0.295 132 T C -1.449 173.234 174.700 -0.029 0.000 1.061 132 T CA -0.466 61.622 62.100 -0.019 0.000 1.000 132 T CB 1.424 70.280 68.868 -0.020 0.000 1.103 132 T HN 0.742 nan 8.240 nan 0.000 0.486 133 L N 2.335 123.528 121.223 -0.050 0.000 2.354 133 L HA 0.821 5.161 4.340 -0.000 0.000 0.269 133 L C -1.878 174.930 176.870 -0.102 0.000 1.005 133 L CA -0.755 54.032 54.840 -0.089 0.000 0.819 133 L CB 1.527 43.503 42.059 -0.139 0.000 1.311 133 L HN 0.607 nan 8.230 nan 0.000 0.423 134 L N 4.462 125.612 121.223 -0.121 0.000 2.372 134 L HA 0.533 4.873 4.340 -0.000 0.000 0.274 134 L C -0.398 176.388 176.870 -0.139 0.000 0.988 134 L CA -0.113 54.668 54.840 -0.098 0.000 0.833 134 L CB 1.808 43.843 42.059 -0.040 0.000 1.236 134 L HN 0.730 nan 8.230 nan 0.000 0.410 135 M N 1.202 120.726 119.600 -0.126 0.000 2.513 135 M HA 0.495 4.975 4.480 -0.000 0.000 0.250 135 M C 1.142 177.442 176.300 -0.001 0.000 1.145 135 M CA 0.107 55.365 55.300 -0.070 0.000 0.948 135 M CB 1.093 33.646 32.600 -0.079 0.000 1.405 135 M HN 0.555 nan 8.290 nan 0.000 0.546 136 A N -0.427 122.414 122.820 0.035 0.000 2.169 136 A HA 0.325 4.645 4.320 -0.000 0.000 0.212 136 A C 0.393 177.964 177.584 -0.021 0.000 1.153 136 A CA 1.085 53.132 52.037 0.016 0.000 0.756 136 A CB -0.375 18.644 19.000 0.031 0.000 0.813 136 A HN 0.756 nan 8.150 nan 0.000 0.471 137 S N -4.251 111.426 115.700 -0.039 0.000 2.586 137 S HA 0.445 4.915 4.470 -0.000 0.000 0.277 137 S C 0.902 175.449 174.600 -0.089 0.000 1.131 137 S CA 0.295 58.454 58.200 -0.067 0.000 0.848 137 S CB 0.479 63.641 63.200 -0.063 0.000 1.091 137 S HN 0.914 nan 8.310 nan 0.000 0.453 138 G N 1.847 110.577 108.800 -0.116 0.000 2.529 138 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.219 138 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.219 138 G C 1.319 176.136 174.900 -0.138 0.000 1.177 138 G CA 1.554 46.574 45.100 -0.134 0.000 0.773 138 G HN 0.618 nan 8.290 nan 0.000 0.573 139 M N 0.226 119.745 119.600 -0.134 0.000 2.089 139 M HA -0.104 4.376 4.480 -0.000 0.000 0.257 139 M C 2.695 178.889 176.300 -0.178 0.000 1.071 139 M CA 0.764 55.984 55.300 -0.133 0.000 1.096 139 M CB -1.624 30.931 32.600 -0.075 0.000 1.330 139 M HN 0.395 nan 8.290 nan 0.000 0.403 140 C N -0.190 119.034 119.300 -0.127 0.000 2.413 140 C HA -0.157 4.303 4.460 -0.000 0.000 0.277 140 C C 2.837 177.746 174.990 -0.135 0.000 1.228 140 C CA 1.299 60.250 59.018 -0.110 0.000 1.731 140 C CB -1.372 26.344 27.740 -0.041 0.000 2.042 140 C HN 0.638 nan 8.230 nan 0.000 0.468 141 A N 1.091 123.837 122.820 -0.123 0.000 1.848 141 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 141 A C 2.340 179.824 177.584 -0.167 0.000 1.220 141 A CA 3.599 55.560 52.037 -0.127 0.000 0.645 141 A CB -1.491 17.448 19.000 -0.102 0.000 0.842 141 A HN 0.842 nan 8.150 nan 0.000 0.451 142 S N -0.999 114.587 115.700 -0.190 0.000 2.368 142 S HA -0.251 4.219 4.470 -0.000 0.000 0.226 142 S C 1.953 176.312 174.600 -0.400 0.000 1.044 142 S CA 2.139 60.169 58.200 -0.284 0.000 1.062 142 S CB -1.487 61.556 63.200 -0.261 0.000 0.931 142 S HN 0.607 nan 8.310 nan 0.000 0.440 143 T N 2.157 116.408 114.554 -0.505 0.000 2.597 143 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 143 T C 1.894 176.348 174.700 -0.409 0.000 1.053 143 T CA 1.846 63.449 62.100 -0.830 0.000 1.165 143 T CB -0.704 67.681 68.868 -0.805 0.000 0.863 143 T HN 0.283 nan 8.240 nan 0.000 0.427 144 V N 2.283 122.065 119.914 -0.221 0.000 2.233 144 V HA -0.233 3.886 4.120 -0.000 0.000 0.247 144 V C 2.529 178.584 176.094 -0.066 0.000 1.050 144 V CA 2.290 64.542 62.300 -0.080 0.000 1.010 144 V CB -0.750 31.058 31.823 -0.025 0.000 0.637 144 V HN 0.550 nan 8.190 nan 0.000 0.444 145 M N -0.567 118.971 119.600 -0.102 0.000 2.124 145 M HA -0.288 4.192 4.480 -0.000 0.000 0.253 145 M C 2.150 178.406 176.300 -0.072 0.000 1.077 145 M CA 2.246 57.493 55.300 -0.088 0.000 1.085 145 M CB -0.472 32.059 32.600 -0.117 0.000 1.320 145 M HN 0.321 nan 8.290 nan 0.000 0.404 146 L N 0.218 121.382 121.223 -0.097 0.000 1.961 146 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 146 L C 2.464 179.360 176.870 0.044 0.000 1.072 146 L CA 1.420 56.244 54.840 -0.025 0.000 0.749 146 L CB -0.819 41.284 42.059 0.073 0.000 0.889 146 L HN 0.351 nan 8.230 nan 0.000 0.432 147 L N -0.372 120.913 121.223 0.103 0.000 2.263 147 L HA -0.216 4.124 4.340 -0.000 0.000 0.216 147 L C 2.664 179.562 176.870 0.048 0.000 1.111 147 L CA 1.191 56.088 54.840 0.094 0.000 0.773 147 L CB -0.895 41.242 42.059 0.129 0.000 0.906 147 L HN 0.260 nan 8.230 nan 0.000 0.439 148 A N -0.035 122.801 122.820 0.028 0.000 1.874 148 A HA 0.010 4.330 4.320 -0.000 0.000 0.214 148 A C 2.189 179.782 177.584 0.015 0.000 1.189 148 A CA 1.270 53.317 52.037 0.017 0.000 0.615 148 A CB -0.396 18.607 19.000 0.004 0.000 0.830 148 A HN 0.361 nan 8.150 nan 0.000 0.443 149 L N -0.592 120.638 121.223 0.011 0.000 2.200 149 L HA 0.107 4.447 4.340 -0.000 0.000 0.200 149 L C 0.368 177.252 176.870 0.024 0.000 1.072 149 L CA -0.038 54.812 54.840 0.017 0.000 0.787 149 L CB -0.437 41.631 42.059 0.016 0.000 0.957 149 L HN 0.010 nan 8.230 nan 0.000 0.459 150 V N 2.486 122.413 119.914 0.023 0.000 2.450 150 V HA 0.092 4.212 4.120 -0.000 0.000 0.281 150 V C -1.826 174.285 176.094 0.028 0.000 1.019 150 V CA -1.070 61.247 62.300 0.028 0.000 1.062 150 V CB -0.144 31.692 31.823 0.021 0.000 0.979 150 V HN 0.068 nan 8.190 nan 0.000 0.477 151 P HA 0.358 nan 4.420 nan 0.000 0.277 151 P C -0.416 176.899 177.300 0.026 0.000 1.276 151 P CA -0.520 62.597 63.100 0.028 0.000 0.788 151 P CB 0.555 32.273 31.700 0.030 0.000 1.114 152 A N -0.075 122.757 122.820 0.021 0.000 2.425 152 A HA 0.464 4.784 4.320 -0.000 0.000 0.249 152 A C 1.395 178.992 177.584 0.023 0.000 1.084 152 A CA 0.454 52.502 52.037 0.017 0.000 0.781 152 A CB -1.442 17.565 19.000 0.013 0.000 1.019 152 A HN 0.857 nan 8.150 nan 0.000 0.490 153 G N 1.416 110.230 108.800 0.023 0.000 2.196 153 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.268 153 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.268 153 G C 0.953 175.883 174.900 0.050 0.000 0.975 153 G CA 0.967 46.084 45.100 0.030 0.000 0.648 153 G HN 1.856 nan 8.290 nan 0.000 0.538 154 G N -1.141 107.694 108.800 0.058 0.000 2.653 154 G HA2 0.509 4.469 3.960 -0.000 0.000 0.265 154 G HA3 0.509 4.469 3.960 -0.000 0.000 0.265 154 G C -0.331 174.661 174.900 0.152 0.000 1.237 154 G CA 0.308 45.461 45.100 0.087 0.000 0.946 154 G HN 0.781 nan 8.290 nan 0.000 0.522 155 H N -1.241 117.849 119.070 0.034 0.000 2.747 155 H HA 0.666 5.222 4.556 -0.000 0.000 0.371 155 H C -0.677 174.689 175.328 0.063 0.000 1.161 155 H CA -0.972 55.102 56.048 0.044 0.000 1.167 155 H CB 1.711 31.499 29.762 0.043 0.000 1.732 155 H HN 0.500 nan 8.280 nan 0.000 0.544 156 I N 3.232 123.530 120.570 -0.454 0.000 2.894 156 I HA 0.597 4.767 4.170 -0.000 0.000 0.302 156 I C -1.758 174.183 176.117 -0.294 0.000 1.188 156 I CA -0.875 60.290 61.300 -0.225 0.000 1.014 156 I CB 2.125 40.082 38.000 -0.072 0.000 1.242 156 I HN 0.383 nan 8.210 nan 0.000 0.430 157 V N 4.433 124.353 119.914 0.011 0.000 2.628 157 V HA 0.737 4.857 4.120 -0.000 0.000 0.306 157 V C -0.058 176.220 176.094 0.308 0.000 1.045 157 V CA -0.318 62.087 62.300 0.175 0.000 0.905 157 V CB 1.710 33.713 31.823 0.300 0.000 0.997 157 V HN 0.903 nan 8.190 nan 0.000 0.436 158 T N 1.491 116.197 114.554 0.254 0.000 2.889 158 T HA 0.507 4.857 4.350 -0.000 0.000 0.315 158 T C -0.202 174.615 174.700 0.195 0.000 1.291 158 T CA 0.077 62.267 62.100 0.151 0.000 1.028 158 T CB 1.875 70.830 68.868 0.145 0.000 1.235 158 T HN 1.006 nan 8.240 nan 0.000 0.491 159 T N 0.773 115.405 114.554 0.129 0.000 2.813 159 T HA 0.267 4.616 4.350 -0.000 0.000 0.297 159 T C 1.874 176.645 174.700 0.118 0.000 1.036 159 T CA 0.441 62.628 62.100 0.146 0.000 1.044 159 T CB 0.597 69.529 68.868 0.107 0.000 0.993 159 T HN 0.967 nan 8.240 nan 0.000 0.535 160 T N -1.249 113.383 114.554 0.129 0.000 2.737 160 T HA -0.044 4.306 4.350 -0.000 0.000 0.265 160 T C 0.443 175.207 174.700 0.108 0.000 1.038 160 T CA 0.796 62.976 62.100 0.134 0.000 1.144 160 T CB -0.765 68.201 68.868 0.162 0.000 0.866 160 T HN 0.619 nan 8.240 nan 0.000 0.434 161 D N 1.229 121.701 120.400 0.120 0.000 2.346 161 D HA 0.448 5.088 4.640 -0.000 0.000 0.260 161 D C -0.637 175.711 176.300 0.080 0.000 1.252 161 D CA -0.015 54.050 54.000 0.109 0.000 0.895 161 D CB 0.295 41.186 40.800 0.151 0.000 1.097 161 D HN 0.392 nan 8.370 nan 0.000 0.489 162 C N 2.593 121.933 119.300 0.066 0.000 3.285 162 C HA 0.359 4.819 4.460 -0.000 0.000 0.320 162 C C -1.037 174.047 174.990 0.157 0.000 1.411 162 C CA -0.912 58.174 59.018 0.113 0.000 1.429 162 C CB 1.097 28.904 27.740 0.112 0.000 1.812 162 C HN 0.577 nan 8.230 nan 0.000 0.454 163 Y N 2.310 122.659 120.300 0.082 0.000 2.480 163 Y HA 0.327 4.877 4.550 -0.000 0.000 0.341 163 Y C 1.472 177.393 175.900 0.036 0.000 1.031 163 Y CA 0.275 58.421 58.100 0.076 0.000 1.295 163 Y CB 0.318 38.828 38.460 0.083 0.000 1.162 163 Y HN 0.737 nan 8.280 nan 0.000 0.523 164 R N 3.548 123.822 120.500 -0.376 0.000 2.261 164 R HA -0.343 3.997 4.340 -0.000 0.000 0.241 164 R C 1.757 177.924 176.300 -0.223 0.000 1.113 164 R CA 2.758 58.642 56.100 -0.360 0.000 0.908 164 R CB -0.285 29.673 30.300 -0.570 0.000 0.938 164 R HN 0.711 nan 8.270 nan 0.000 0.427 165 K N -0.860 119.386 120.400 -0.257 0.000 2.001 165 K HA -0.088 4.232 4.320 -0.000 0.000 0.214 165 K C 2.169 178.834 176.600 0.108 0.000 1.050 165 K CA 2.411 58.686 56.287 -0.020 0.000 0.934 165 K CB -0.942 31.608 32.500 0.083 0.000 0.718 165 K HN 0.392 nan 8.250 nan 0.000 0.443 166 T N 0.428 115.113 114.554 0.218 0.000 2.680 166 T HA -0.244 4.106 4.350 -0.000 0.000 0.268 166 T C 1.901 176.718 174.700 0.194 0.000 1.033 166 T CA 1.887 64.115 62.100 0.213 0.000 1.152 166 T CB -0.240 68.806 68.868 0.295 0.000 0.859 166 T HN 0.223 nan 8.240 nan 0.000 0.452 167 R N 0.381 120.957 120.500 0.126 0.000 2.088 167 R HA -0.056 4.284 4.340 -0.000 0.000 0.232 167 R C 2.410 178.759 176.300 0.082 0.000 1.136 167 R CA 1.673 57.821 56.100 0.080 0.000 0.926 167 R CB -0.579 29.715 30.300 -0.009 0.000 0.837 167 R HN 0.400 nan 8.270 nan 0.000 0.429 168 I N -0.070 120.536 120.570 0.059 0.000 2.113 168 I HA -0.360 3.810 4.170 -0.000 0.000 0.242 168 I C 2.193 178.360 176.117 0.084 0.000 1.064 168 I CA 1.670 63.003 61.300 0.056 0.000 1.320 168 I CB -0.512 37.512 38.000 0.040 0.000 1.028 168 I HN 0.213 nan 8.210 nan 0.000 0.406 169 F N 1.701 121.647 119.950 -0.007 0.000 2.087 169 F HA -0.284 4.243 4.527 -0.000 0.000 0.299 169 F C 2.301 178.092 175.800 -0.015 0.000 1.100 169 F CA 1.880 59.871 58.000 -0.013 0.000 1.226 169 F CB -0.329 38.657 39.000 -0.023 0.000 0.983 169 F HN -0.065 nan 8.300 nan 0.000 0.479 170 I N -0.178 120.405 120.570 0.023 0.000 2.315 170 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 170 I C 2.003 178.068 176.117 -0.086 0.000 1.117 170 I CA 1.504 62.761 61.300 -0.071 0.000 1.404 170 I CB -0.585 37.450 38.000 0.057 0.000 1.071 170 I HN 0.183 nan 8.210 nan 0.000 0.419 171 E N -0.097 120.085 120.200 -0.030 0.000 2.481 171 E HA -0.077 4.273 4.350 -0.000 0.000 0.195 171 E C 1.606 178.182 176.600 -0.041 0.000 1.047 171 E CA 1.231 57.621 56.400 -0.015 0.000 0.867 171 E CB 0.244 29.959 29.700 0.025 0.000 0.858 171 E HN 0.606 nan 8.360 nan 0.000 0.513 172 T N -3.108 111.394 114.554 -0.087 0.000 3.010 172 T HA 0.121 4.471 4.350 -0.000 0.000 0.253 172 T C 1.534 176.148 174.700 -0.142 0.000 0.939 172 T CA -0.295 61.756 62.100 -0.083 0.000 0.910 172 T CB 0.168 69.012 68.868 -0.040 0.000 1.226 172 T HN -0.101 nan 8.240 nan 0.000 0.508 173 I N 1.695 122.095 120.570 -0.284 0.000 2.681 173 I HA 0.320 4.490 4.170 -0.000 0.000 0.247 173 I C 2.477 178.369 176.117 -0.374 0.000 1.091 173 I CA 0.349 61.431 61.300 -0.364 0.000 1.442 173 I CB -1.437 36.192 38.000 -0.619 0.000 1.219 173 I HN 0.184 nan 8.210 nan 0.000 0.451 174 L N 1.878 122.783 121.223 -0.531 0.000 2.051 174 L HA -0.183 4.157 4.340 -0.000 0.000 0.214 174 L C -0.207 176.566 176.870 -0.163 0.000 1.076 174 L CA 1.841 56.484 54.840 -0.328 0.000 0.758 174 L CB -2.265 39.622 42.059 -0.286 0.000 0.890 174 L HN 0.198 nan 8.230 nan 0.000 0.433 175 P HA -0.204 nan 4.420 nan 0.000 0.217 175 P C 1.286 178.552 177.300 -0.057 0.000 1.148 175 P CA 1.501 64.561 63.100 -0.067 0.000 0.828 175 P CB -0.044 31.624 31.700 -0.054 0.000 0.783 176 K N -0.276 120.079 120.400 -0.076 0.000 2.032 176 K HA -0.046 4.274 4.320 -0.000 0.000 0.209 176 K C 1.990 178.566 176.600 -0.039 0.000 1.048 176 K CA 1.425 57.680 56.287 -0.053 0.000 0.927 176 K CB -0.360 32.104 32.500 -0.059 0.000 0.712 176 K HN 0.205 nan 8.250 nan 0.000 0.441 177 M N 0.032 119.602 119.600 -0.049 0.000 2.691 177 M HA 0.114 4.594 4.480 -0.000 0.000 0.227 177 M C 0.730 177.020 176.300 -0.016 0.000 1.120 177 M CA 0.704 55.987 55.300 -0.028 0.000 1.034 177 M CB -0.033 32.550 32.600 -0.029 0.000 1.675 177 M HN 0.360 nan 8.290 nan 0.000 0.514 178 G N 2.360 111.149 108.800 -0.018 0.000 2.225 178 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.267 178 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.267 178 G C 0.002 174.909 174.900 0.012 0.000 1.024 178 G CA -0.048 45.051 45.100 -0.002 0.000 0.784 178 G HN 0.566 nan 8.290 nan 0.000 0.507 179 I N 1.543 122.113 120.570 0.000 0.000 2.322 179 I HA 0.307 4.477 4.170 -0.000 0.000 0.292 179 I C 1.023 177.169 176.117 0.048 0.000 1.060 179 I CA -0.009 61.304 61.300 0.022 0.000 1.309 179 I CB 1.263 39.256 38.000 -0.012 0.000 1.415 179 I HN 0.172 nan 8.210 nan 0.000 0.492 180 T N 5.446 120.082 114.554 0.137 0.000 2.922 180 T HA 0.787 5.137 4.350 -0.000 0.000 0.285 180 T C -0.395 174.463 174.700 0.264 0.000 1.005 180 T CA -0.422 61.810 62.100 0.220 0.000 1.061 180 T CB 1.109 70.124 68.868 0.245 0.000 1.007 180 T HN 0.683 nan 8.240 nan 0.000 0.502 181 A N 2.525 125.439 122.820 0.156 0.000 2.556 181 A HA 0.726 5.046 4.320 -0.000 0.000 0.294 181 A C -0.403 177.241 177.584 0.099 0.000 1.091 181 A CA -0.782 51.193 52.037 -0.103 0.000 0.704 181 A CB 1.848 20.815 19.000 -0.055 0.000 1.300 181 A HN 0.777 nan 8.150 nan 0.000 0.406 182 T N 1.159 115.712 114.554 -0.002 0.000 2.807 182 T HA 0.546 4.896 4.350 -0.000 0.000 0.279 182 T C -0.617 174.156 174.700 0.122 0.000 0.993 182 T CA -0.299 61.891 62.100 0.151 0.000 0.970 182 T CB 1.217 70.235 68.868 0.249 0.000 0.950 182 T HN 0.567 nan 8.240 nan 0.000 0.441 183 V N 5.632 125.623 119.914 0.128 0.000 2.394 183 V HA 0.633 4.753 4.120 -0.000 0.000 0.282 183 V C 0.191 176.363 176.094 0.129 0.000 1.031 183 V CA -0.769 61.611 62.300 0.133 0.000 0.881 183 V CB 0.546 32.448 31.823 0.132 0.000 0.982 183 V HN 0.850 nan 8.190 nan 0.000 0.451 184 I N 0.180 120.835 120.570 0.141 0.000 3.145 184 I HA 0.667 4.837 4.170 -0.000 0.000 0.313 184 I C -0.498 175.693 176.117 0.123 0.000 1.122 184 I CA -0.815 60.555 61.300 0.118 0.000 0.987 184 I CB 2.225 40.285 38.000 0.098 0.000 1.236 184 I HN 0.513 nan 8.210 nan 0.000 0.453 185 D N 3.096 123.555 120.400 0.098 0.000 2.341 185 D HA 0.233 4.873 4.640 -0.000 0.000 0.245 185 D C -1.867 174.497 176.300 0.107 0.000 1.106 185 D CA -1.516 52.542 54.000 0.097 0.000 0.905 185 D CB 2.078 42.921 40.800 0.072 0.000 1.202 185 D HN 0.337 nan 8.370 nan 0.000 0.426 186 P HA -0.130 nan 4.420 nan 0.000 0.216 186 P C 0.725 178.086 177.300 0.102 0.000 1.153 186 P CA 1.595 64.773 63.100 0.130 0.000 0.858 186 P CB 0.174 31.948 31.700 0.124 0.000 0.789 187 A N -0.696 122.175 122.820 0.085 0.000 1.903 187 A HA -0.083 4.237 4.320 -0.000 0.000 0.213 187 A C 1.420 179.034 177.584 0.050 0.000 1.185 187 A CA 0.611 52.691 52.037 0.072 0.000 0.628 187 A CB -1.345 17.703 19.000 0.081 0.000 0.830 187 A HN 0.072 nan 8.150 nan 0.000 0.446 188 D N 1.091 121.519 120.400 0.045 0.000 2.501 188 D HA 0.046 4.686 4.640 -0.000 0.000 0.268 188 D C 1.078 177.379 176.300 0.002 0.000 1.361 188 D CA 0.232 54.248 54.000 0.028 0.000 1.258 188 D CB 0.115 40.935 40.800 0.033 0.000 1.136 188 D HN 0.078 nan 8.370 nan 0.000 0.528 189 V N 3.498 123.410 119.914 -0.004 0.000 2.515 189 V HA -0.130 3.990 4.120 -0.000 0.000 0.250 189 V C 2.521 178.592 176.094 -0.038 0.000 1.058 189 V CA 1.764 64.043 62.300 -0.036 0.000 1.064 189 V CB -0.518 31.292 31.823 -0.022 0.000 0.675 189 V HN 0.613 nan 8.190 nan 0.000 0.461 190 G N 0.213 109.004 108.800 -0.015 0.000 2.514 190 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.217 190 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.217 190 G C 1.824 176.714 174.900 -0.016 0.000 1.198 190 G CA 1.290 46.383 45.100 -0.011 0.000 0.780 190 G HN 0.594 nan 8.290 nan 0.000 0.565 191 A N 0.570 123.386 122.820 -0.008 0.000 1.884 191 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 191 A C 2.437 180.008 177.584 -0.022 0.000 1.197 191 A CA 2.141 54.178 52.037 -0.000 0.000 0.637 191 A CB -0.684 18.326 19.000 0.017 0.000 0.827 191 A HN 0.646 nan 8.150 nan 0.000 0.450 192 L N -0.080 121.103 121.223 -0.067 0.000 1.971 192 L HA -0.218 4.122 4.340 -0.000 0.000 0.215 192 L C 2.389 179.198 176.870 -0.101 0.000 1.072 192 L CA 3.005 57.761 54.840 -0.140 0.000 0.758 192 L CB -0.766 41.124 42.059 -0.283 0.000 0.889 192 L HN 0.621 nan 8.230 nan 0.000 0.433 193 E N -0.796 119.355 120.200 -0.082 0.000 2.085 193 E HA -0.291 4.059 4.350 -0.000 0.000 0.194 193 E C 2.152 178.736 176.600 -0.027 0.000 0.994 193 E CA 1.814 58.182 56.400 -0.053 0.000 0.801 193 E CB -0.379 29.298 29.700 -0.038 0.000 0.743 193 E HN 0.490 nan 8.360 nan 0.000 0.453 194 L N 1.060 122.273 121.223 -0.017 0.000 1.943 194 L HA -0.142 4.197 4.340 -0.000 0.000 0.215 194 L C 2.392 179.266 176.870 0.008 0.000 1.074 194 L CA 2.706 57.545 54.840 -0.001 0.000 0.759 194 L CB -1.227 40.834 42.059 0.005 0.000 0.888 194 L HN 0.176 nan 8.230 nan 0.000 0.433 195 A N -0.506 122.325 122.820 0.018 0.000 1.997 195 A HA -0.218 4.102 4.320 -0.000 0.000 0.221 195 A C 2.219 179.831 177.584 0.047 0.000 1.172 195 A CA 1.989 54.055 52.037 0.048 0.000 0.645 195 A CB -1.082 17.966 19.000 0.080 0.000 0.813 195 A HN 0.530 nan 8.150 nan 0.000 0.454 196 L N 0.286 121.518 121.223 0.016 0.000 2.127 196 L HA -0.171 4.169 4.340 -0.000 0.000 0.211 196 L C 1.954 178.837 176.870 0.021 0.000 1.089 196 L CA 1.731 56.579 54.840 0.013 0.000 0.757 196 L CB -1.238 40.808 42.059 -0.022 0.000 0.899 196 L HN 0.494 nan 8.230 nan 0.000 0.434 197 N N -1.622 117.087 118.700 0.014 0.000 2.436 197 N HA -0.063 4.677 4.740 -0.000 0.000 0.178 197 N C 1.598 177.115 175.510 0.011 0.000 1.026 197 N CA 0.353 53.410 53.050 0.012 0.000 0.880 197 N CB 0.209 38.700 38.487 0.006 0.000 1.061 197 N HN 0.434 nan 8.380 nan 0.000 0.434 198 Q N 1.069 120.875 119.800 0.010 0.000 1.998 198 Q HA -0.110 4.230 4.340 -0.000 0.000 0.209 198 Q C 0.492 176.485 176.000 -0.011 0.000 1.002 198 Q CA 1.600 57.403 55.803 -0.001 0.000 0.858 198 Q CB 0.026 28.764 28.738 -0.000 0.000 0.932 198 Q HN 0.132 nan 8.270 nan 0.000 0.416 199 K N 0.071 120.465 120.400 -0.010 0.000 2.288 199 K HA 0.240 4.560 4.320 -0.000 0.000 0.234 199 K C -0.533 176.084 176.600 0.028 0.000 1.037 199 K CA -0.577 55.691 56.287 -0.033 0.000 0.914 199 K CB 0.922 33.326 32.500 -0.160 0.000 1.197 199 K HN -0.235 nan 8.250 nan 0.000 0.471 200 K N 2.057 122.479 120.400 0.037 0.000 2.290 200 K HA 0.188 4.508 4.320 -0.000 0.000 0.250 200 K C -1.061 175.614 176.600 0.125 0.000 1.092 200 K CA -0.288 56.039 56.287 0.067 0.000 1.006 200 K CB 0.249 32.777 32.500 0.047 0.000 1.549 200 K HN 0.348 nan 8.250 nan 0.000 0.436 201 V N 4.084 124.087 119.914 0.147 0.000 2.655 201 V HA -0.045 4.075 4.120 -0.000 0.000 0.300 201 V C 1.149 177.311 176.094 0.113 0.000 1.044 201 V CA 0.238 62.636 62.300 0.165 0.000 1.095 201 V CB 0.785 32.690 31.823 0.136 0.000 0.952 201 V HN 0.732 nan 8.190 nan 0.000 0.485 202 N N 2.729 121.491 118.700 0.104 0.000 2.432 202 N HA 0.367 5.107 4.740 -0.000 0.000 0.174 202 N C -0.121 175.437 175.510 0.080 0.000 1.037 202 N CA 0.141 53.240 53.050 0.082 0.000 0.892 202 N CB 0.531 39.061 38.487 0.071 0.000 1.049 202 N HN 0.666 nan 8.380 nan 0.000 0.442 203 L N -1.390 119.886 121.223 0.089 0.000 2.643 203 L HA 0.419 4.759 4.340 -0.000 0.000 0.257 203 L C -2.043 174.932 176.870 0.174 0.000 0.922 203 L CA -0.944 53.964 54.840 0.113 0.000 0.909 203 L CB 1.185 43.294 42.059 0.084 0.000 1.424 203 L HN -0.156 nan 8.230 nan 0.000 0.422 204 F N 5.248 125.220 119.950 0.037 0.000 2.404 204 F HA 0.662 5.189 4.527 -0.000 0.000 0.354 204 F C -1.483 174.382 175.800 0.109 0.000 1.122 204 F CA -1.020 57.006 58.000 0.043 0.000 1.080 204 F CB 1.269 40.264 39.000 -0.007 0.000 1.131 204 F HN 0.434 nan 8.300 nan 0.000 0.471 205 F N 5.988 125.585 119.950 -0.589 0.000 2.507 205 F HA 0.680 5.207 4.527 -0.000 0.000 0.325 205 F C -0.778 174.610 175.800 -0.686 0.000 1.116 205 F CA -0.137 57.541 58.000 -0.536 0.000 0.930 205 F CB 1.649 40.513 39.000 -0.227 0.000 1.146 205 F HN 0.624 nan 8.300 nan 0.000 0.447 206 T N 4.805 118.471 114.554 -1.479 0.000 2.827 206 T HA 0.308 4.658 4.350 -0.000 0.000 0.328 206 T C -2.030 172.192 174.700 -0.797 0.000 1.598 206 T CA -0.795 60.659 62.100 -1.077 0.000 1.043 206 T CB 1.299 69.753 68.868 -0.689 0.000 1.447 206 T HN 0.813 nan 8.240 nan 0.000 0.491 207 E N 1.354 121.272 120.200 -0.470 0.000 2.195 207 E HA 0.649 4.999 4.350 -0.000 0.000 0.271 207 E C -1.116 175.438 176.600 -0.077 0.000 0.923 207 E CA -0.829 55.429 56.400 -0.235 0.000 0.790 207 E CB 1.856 31.495 29.700 -0.102 0.000 1.155 207 E HN 0.543 nan 8.360 nan 0.000 0.402 208 S N 3.175 118.858 115.700 -0.027 0.000 2.668 208 S HA 0.464 4.934 4.470 -0.000 0.000 0.277 208 S C -2.807 171.827 174.600 0.057 0.000 1.170 208 S CA -1.280 56.931 58.200 0.019 0.000 0.994 208 S CB 1.397 64.594 63.200 -0.005 0.000 1.051 208 S HN 0.310 nan 8.310 nan 0.000 0.484 209 P HA 0.204 nan 4.420 nan 0.000 0.270 209 P C 0.068 177.427 177.300 0.098 0.000 1.227 209 P CA -0.050 63.080 63.100 0.051 0.000 0.788 209 P CB 0.385 32.069 31.700 -0.028 0.000 0.926 210 T N 0.264 114.852 114.554 0.056 0.000 2.862 210 T HA 0.326 4.676 4.350 -0.000 0.000 0.276 210 T C -0.281 174.428 174.700 0.016 0.000 0.974 210 T CA -0.494 61.657 62.100 0.084 0.000 0.966 210 T CB 0.036 68.963 68.868 0.098 0.000 1.072 210 T HN 0.427 nan 8.240 nan 0.000 0.538 211 N N 0.310 119.060 118.700 0.083 0.000 2.258 211 N HA 0.498 5.238 4.740 -0.000 0.000 0.299 211 N C -2.379 173.038 175.510 -0.154 0.000 1.047 211 N CA -1.835 51.224 53.050 0.015 0.000 0.814 211 N CB 2.194 40.892 38.487 0.352 0.000 1.413 211 N HN 0.224 nan 8.380 nan 0.000 0.478 212 P HA 0.233 nan 4.420 nan 0.000 0.272 212 P C -0.512 176.379 177.300 -0.681 0.000 1.408 212 P CA 0.005 62.770 63.100 -0.559 0.000 0.996 212 P CB -0.036 31.302 31.700 -0.603 0.000 1.481 213 F N -0.359 119.454 119.950 -0.229 0.000 2.693 213 F HA 0.259 4.786 4.527 -0.000 0.000 0.303 213 F C 1.046 176.855 175.800 0.015 0.000 1.097 213 F CA -0.467 57.390 58.000 -0.238 0.000 1.330 213 F CB -0.723 38.126 39.000 -0.251 0.000 1.067 213 F HN -0.328 nan 8.300 nan 0.000 0.565 214 L N -0.232 121.009 121.223 0.031 0.000 3.858 214 L HA -0.308 4.032 4.340 -0.000 0.000 0.425 214 L C 0.588 177.603 176.870 0.241 0.000 1.177 214 L CA 0.485 55.340 54.840 0.025 0.000 0.943 214 L CB -1.844 40.223 42.059 0.013 0.000 1.861 214 L HN 0.103 nan 8.230 nan 0.000 0.985 215 R N -0.388 120.273 120.500 0.268 0.000 2.623 215 R HA 0.317 4.657 4.340 -0.000 0.000 0.271 215 R C 0.156 176.558 176.300 0.171 0.000 1.043 215 R CA 0.170 56.448 56.100 0.297 0.000 1.083 215 R CB 0.372 30.799 30.300 0.212 0.000 0.974 215 R HN 0.308 nan 8.270 nan 0.000 0.436 216 C N 1.527 120.916 119.300 0.149 0.000 2.470 216 C HA 0.637 5.097 4.460 -0.000 0.000 0.341 216 C C 0.230 175.249 174.990 0.049 0.000 1.190 216 C CA -0.803 58.246 59.018 0.051 0.000 1.904 216 C CB 1.834 29.559 27.740 -0.024 0.000 2.354 216 C HN 0.463 nan 8.230 nan 0.000 0.509 217 V N 1.448 121.382 119.914 0.033 0.000 2.540 217 V HA 0.269 4.389 4.120 -0.000 0.000 0.302 217 V C -0.225 175.880 176.094 0.019 0.000 1.035 217 V CA -0.095 62.235 62.300 0.050 0.000 0.873 217 V CB 1.778 33.664 31.823 0.105 0.000 0.992 217 V HN 0.920 nan 8.190 nan 0.000 0.428 218 D N 4.252 124.656 120.400 0.007 0.000 2.489 218 D HA 0.103 4.743 4.640 -0.000 0.000 0.237 218 D C 1.127 177.436 176.300 0.014 0.000 1.212 218 D CA 0.234 54.229 54.000 -0.009 0.000 1.058 218 D CB 0.182 40.974 40.800 -0.013 0.000 1.098 218 D HN 0.443 nan 8.370 nan 0.000 0.509 219 I N 2.128 122.710 120.570 0.020 0.000 2.109 219 I HA -0.380 3.790 4.170 -0.000 0.000 0.233 219 I C 2.406 178.544 176.117 0.035 0.000 1.005 219 I CA 1.878 63.201 61.300 0.037 0.000 1.294 219 I CB -0.421 37.594 38.000 0.025 0.000 1.005 219 I HN 0.453 nan 8.210 nan 0.000 0.392 220 E N 0.561 120.778 120.200 0.028 0.000 2.132 220 E HA -0.355 3.995 4.350 -0.000 0.000 0.218 220 E C 2.096 178.716 176.600 0.034 0.000 1.058 220 E CA 2.489 58.910 56.400 0.035 0.000 0.882 220 E CB -0.363 29.350 29.700 0.022 0.000 0.774 220 E HN 0.360 nan 8.360 nan 0.000 0.467 221 L N 0.378 121.612 121.223 0.018 0.000 1.943 221 L HA -0.183 4.157 4.340 -0.000 0.000 0.215 221 L C 2.473 179.339 176.870 -0.008 0.000 1.074 221 L CA 2.029 56.874 54.840 0.009 0.000 0.759 221 L CB -0.918 41.142 42.059 0.003 0.000 0.888 221 L HN 0.207 nan 8.230 nan 0.000 0.433 222 V N 0.021 119.921 119.914 -0.023 0.000 2.278 222 V HA -0.367 3.753 4.120 -0.000 0.000 0.251 222 V C 2.581 178.631 176.094 -0.073 0.000 1.062 222 V CA 2.136 64.393 62.300 -0.073 0.000 1.038 222 V CB -1.405 30.391 31.823 -0.045 0.000 0.646 222 V HN 0.632 nan 8.190 nan 0.000 0.447 223 S N -0.593 115.091 115.700 -0.025 0.000 2.374 223 S HA -0.325 4.145 4.470 -0.000 0.000 0.227 223 S C 1.944 176.530 174.600 -0.024 0.000 1.037 223 S CA 2.112 60.264 58.200 -0.081 0.000 1.024 223 S CB -0.369 62.887 63.200 0.093 0.000 0.861 223 S HN 0.618 nan 8.310 nan 0.000 0.456 224 K N 1.153 121.592 120.400 0.065 0.000 1.973 224 K HA 0.006 4.326 4.320 -0.000 0.000 0.212 224 K C 2.078 178.701 176.600 0.038 0.000 1.047 224 K CA 1.217 57.558 56.287 0.091 0.000 0.937 224 K CB -0.411 32.122 32.500 0.056 0.000 0.721 224 K HN 0.236 nan 8.250 nan 0.000 0.440 225 L N 0.553 121.767 121.223 -0.015 0.000 2.051 225 L HA -0.348 3.992 4.340 -0.000 0.000 0.214 225 L C 2.663 179.504 176.870 -0.049 0.000 1.076 225 L CA 1.401 56.219 54.840 -0.038 0.000 0.758 225 L CB -0.706 41.307 42.059 -0.076 0.000 0.890 225 L HN 0.465 nan 8.230 nan 0.000 0.433 226 C N -1.186 118.054 119.300 -0.100 0.000 2.508 226 C HA -0.147 4.313 4.460 -0.000 0.000 0.280 226 C C 2.576 177.537 174.990 -0.047 0.000 1.262 226 C CA 0.470 59.422 59.018 -0.110 0.000 1.706 226 C CB -1.226 26.409 27.740 -0.176 0.000 2.078 226 C HN 0.515 nan 8.230 nan 0.000 0.480 227 H N 0.200 119.286 119.070 0.028 0.000 2.492 227 H HA -0.178 4.378 4.556 -0.000 0.000 0.296 227 H C 2.201 177.541 175.328 0.020 0.000 1.095 227 H CA 1.502 57.566 56.048 0.028 0.000 1.281 227 H CB -0.055 29.722 29.762 0.025 0.000 1.374 227 H HN 0.601 nan 8.280 nan 0.000 0.545 228 E N 0.621 120.892 120.200 0.118 0.000 2.150 228 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 228 E C 0.964 177.596 176.600 0.053 0.000 0.985 228 E CA 0.725 57.167 56.400 0.070 0.000 0.814 228 E CB 0.339 30.064 29.700 0.042 0.000 0.752 228 E HN 0.302 nan 8.360 nan 0.000 0.466 229 K N -0.778 119.649 120.400 0.045 0.000 2.437 229 K HA 0.152 4.472 4.320 -0.000 0.000 0.205 229 K C 0.735 177.366 176.600 0.052 0.000 1.026 229 K CA 0.601 56.911 56.287 0.039 0.000 1.153 229 K CB 1.199 33.714 32.500 0.025 0.000 0.863 229 K HN 0.255 nan 8.250 nan 0.000 0.502 230 G N 1.510 110.354 108.800 0.073 0.000 2.168 230 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.263 230 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.263 230 G C 0.422 175.374 174.900 0.087 0.000 0.977 230 G CA 0.485 45.635 45.100 0.084 0.000 0.659 230 G HN 0.550 nan 8.290 nan 0.000 0.533 231 A N -0.479 122.381 122.820 0.068 0.000 2.332 231 A HA 0.753 5.072 4.320 -0.000 0.000 0.258 231 A C 0.544 178.162 177.584 0.056 0.000 1.087 231 A CA -0.049 52.025 52.037 0.062 0.000 0.802 231 A CB 0.527 19.555 19.000 0.048 0.000 1.042 231 A HN 0.780 nan 8.150 nan 0.000 0.489 232 L N 0.910 122.177 121.223 0.073 0.000 2.334 232 L HA 0.511 4.851 4.340 -0.000 0.000 0.275 232 L C -0.857 176.054 176.870 0.068 0.000 1.036 232 L CA -0.807 54.078 54.840 0.076 0.000 0.807 232 L CB 1.871 43.984 42.059 0.090 0.000 1.231 232 L HN 0.422 nan 8.230 nan 0.000 0.438 233 V N 1.627 121.566 119.914 0.042 0.000 2.350 233 V HA 0.241 4.361 4.120 -0.000 0.000 0.285 233 V C -0.480 175.648 176.094 0.057 0.000 1.014 233 V CA -0.595 61.745 62.300 0.067 0.000 0.831 233 V CB 1.537 33.367 31.823 0.013 0.000 1.000 233 V HN 0.834 nan 8.190 nan 0.000 0.433 234 C N 7.806 127.127 119.300 0.036 0.000 2.301 234 C HA 0.713 5.173 4.460 -0.000 0.000 0.323 234 C C -0.525 174.415 174.990 -0.083 0.000 1.265 234 C CA -0.447 58.602 59.018 0.052 0.000 1.503 234 C CB -0.389 27.467 27.740 0.193 0.000 2.195 234 C HN 0.719 nan 8.230 nan 0.000 0.477 235 I N 5.334 125.841 120.570 -0.105 0.000 2.412 235 I HA 0.355 4.524 4.170 -0.000 0.000 0.296 235 I C 0.080 176.071 176.117 -0.209 0.000 0.987 235 I CA -0.023 61.151 61.300 -0.210 0.000 1.180 235 I CB 1.572 39.492 38.000 -0.134 0.000 1.340 235 I HN 0.654 nan 8.210 nan 0.000 0.455 236 D N 5.050 125.285 120.400 -0.274 0.000 2.518 236 D HA 0.247 4.887 4.640 -0.000 0.000 0.230 236 D C 0.957 177.149 176.300 -0.179 0.000 1.138 236 D CA -0.271 53.604 54.000 -0.209 0.000 0.964 236 D CB 0.814 41.526 40.800 -0.147 0.000 1.011 236 D HN 0.759 nan 8.370 nan 0.000 0.517 237 G N 2.300 110.925 108.800 -0.293 0.000 3.340 237 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.240 237 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.240 237 G C 1.338 176.305 174.900 0.112 0.000 1.327 237 G CA -0.022 45.012 45.100 -0.110 0.000 1.170 237 G HN 0.387 nan 8.290 nan 0.000 0.520 238 T N 0.988 115.595 114.554 0.088 0.000 2.597 238 T HA -0.225 4.125 4.350 -0.000 0.000 0.267 238 T C 1.880 176.818 174.700 0.396 0.000 1.053 238 T CA 1.279 63.522 62.100 0.238 0.000 1.165 238 T CB -0.314 68.564 68.868 0.016 0.000 0.863 238 T HN 0.296 nan 8.240 nan 0.000 0.427 239 F N 1.332 121.509 119.950 0.378 0.000 2.250 239 F HA -0.005 4.522 4.527 -0.000 0.000 0.301 239 F C 2.394 178.344 175.800 0.251 0.000 1.077 239 F CA 0.580 58.830 58.000 0.416 0.000 1.348 239 F CB -0.820 38.303 39.000 0.204 0.000 1.040 239 F HN 0.162 nan 8.300 nan 0.000 0.509 240 A N -1.328 121.692 122.820 0.332 0.000 1.835 240 A HA 0.150 4.470 4.320 -0.000 0.000 0.213 240 A C 0.791 178.397 177.584 0.037 0.000 1.210 240 A CA 1.537 53.656 52.037 0.137 0.000 0.605 240 A CB -0.687 18.372 19.000 0.099 0.000 0.860 240 A HN 0.243 nan 8.150 nan 0.000 0.447 241 T N -1.454 113.180 114.554 0.133 0.000 0.543 241 T HA -0.053 4.297 4.350 -0.000 0.000 0.774 241 T C -2.432 172.273 174.700 0.009 0.000 0.992 241 T CA 0.022 62.125 62.100 0.005 0.000 4.076 241 T CB -0.524 68.247 68.868 -0.161 0.000 2.302 241 T HN 0.231 nan 8.240 nan 0.000 0.398 242 P HA -0.059 nan 4.420 nan 0.000 0.222 242 P C 1.596 178.874 177.300 -0.036 0.000 1.142 242 P CA 1.056 64.145 63.100 -0.018 0.000 0.788 242 P CB 0.034 31.686 31.700 -0.082 0.000 0.767 243 L N -0.871 120.317 121.223 -0.059 0.000 2.095 243 L HA -0.037 4.303 4.340 -0.000 0.000 0.204 243 L C 1.962 178.792 176.870 -0.067 0.000 1.080 243 L CA 1.241 56.047 54.840 -0.056 0.000 0.759 243 L CB -0.830 41.199 42.059 -0.050 0.000 0.914 243 L HN -0.038 nan 8.230 nan 0.000 0.439 244 N N 0.017 118.666 118.700 -0.084 0.000 2.467 244 N HA -0.027 4.713 4.740 -0.000 0.000 0.184 244 N C 0.059 175.502 175.510 -0.111 0.000 1.106 244 N CA 0.247 53.225 53.050 -0.120 0.000 0.892 244 N CB 0.354 38.754 38.487 -0.146 0.000 0.969 244 N HN 0.496 nan 8.380 nan 0.000 0.454 245 Q N -1.190 118.575 119.800 -0.058 0.000 2.686 245 Q HA 0.163 4.503 4.340 -0.000 0.000 0.266 245 Q C -1.806 174.192 176.000 -0.004 0.000 0.965 245 Q CA -0.815 54.962 55.803 -0.043 0.000 0.894 245 Q CB 0.778 29.488 28.738 -0.047 0.000 1.583 245 Q HN -0.243 nan 8.270 nan 0.000 0.405 246 K N 1.847 122.243 120.400 -0.007 0.000 2.724 246 K HA 0.368 4.688 4.320 -0.000 0.000 0.198 246 K C 0.706 177.313 176.600 0.012 0.000 1.099 246 K CA 0.340 56.633 56.287 0.010 0.000 1.025 246 K CB 1.081 33.581 32.500 0.001 0.000 1.509 246 K HN 0.716 nan 8.250 nan 0.000 0.564 247 A N 1.510 124.338 122.820 0.014 0.000 1.985 247 A HA -0.232 4.088 4.320 -0.000 0.000 0.223 247 A C 1.988 179.586 177.584 0.022 0.000 1.189 247 A CA 1.575 53.617 52.037 0.009 0.000 0.658 247 A CB -0.542 18.453 19.000 -0.008 0.000 0.820 247 A HN 0.545 nan 8.150 nan 0.000 0.464 248 L N -1.431 119.808 121.223 0.026 0.000 2.042 248 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 248 L C 3.104 179.992 176.870 0.030 0.000 1.076 248 L CA 1.220 56.079 54.840 0.032 0.000 0.749 248 L CB -0.512 41.564 42.059 0.028 0.000 0.893 248 L HN 0.496 nan 8.230 nan 0.000 0.432 249 A N -0.447 122.385 122.820 0.020 0.000 1.969 249 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 249 A C 2.091 179.687 177.584 0.019 0.000 1.169 249 A CA 0.927 52.973 52.037 0.014 0.000 0.635 249 A CB -0.499 18.504 19.000 0.005 0.000 0.810 249 A HN 0.355 nan 8.150 nan 0.000 0.445 250 L N -1.468 119.768 121.223 0.021 0.000 2.549 250 L HA -0.015 4.325 4.340 -0.000 0.000 0.229 250 L C 1.846 178.746 176.870 0.051 0.000 1.158 250 L CA 1.187 56.042 54.840 0.025 0.000 0.842 250 L CB -0.620 41.450 42.059 0.017 0.000 0.952 250 L HN 0.673 nan 8.230 nan 0.000 0.452 251 G N -1.038 107.802 108.800 0.068 0.000 2.284 251 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.201 251 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.201 251 G C 0.549 175.570 174.900 0.201 0.000 0.998 251 G CA -0.089 45.086 45.100 0.124 0.000 0.651 251 G HN 0.478 nan 8.290 nan 0.000 0.489 252 A N 0.564 123.460 122.820 0.126 0.000 2.547 252 A HA 0.442 4.762 4.320 -0.000 0.000 0.233 252 A C 1.222 178.889 177.584 0.139 0.000 1.067 252 A CA 1.293 53.399 52.037 0.115 0.000 0.763 252 A CB 0.197 19.229 19.000 0.053 0.000 1.007 252 A HN 0.260 nan 8.150 nan 0.000 0.506 253 D N -0.001 120.487 120.400 0.146 0.000 2.197 253 D HA 0.144 4.784 4.640 -0.000 0.000 0.212 253 D C 0.136 176.482 176.300 0.076 0.000 0.963 253 D CA 1.190 55.274 54.000 0.140 0.000 0.864 253 D CB 0.088 40.990 40.800 0.171 0.000 1.009 253 D HN 0.448 nan 8.370 nan 0.000 0.479 254 L N 0.760 122.018 121.223 0.059 0.000 2.408 254 L HA 0.440 4.780 4.340 -0.000 0.000 0.268 254 L C -0.869 176.008 176.870 0.011 0.000 0.986 254 L CA -0.787 54.074 54.840 0.035 0.000 0.820 254 L CB 3.377 45.458 42.059 0.037 0.000 1.303 254 L HN -0.272 nan 8.230 nan 0.000 0.411 255 V N 4.996 124.906 119.914 -0.007 0.000 2.604 255 V HA 0.759 4.879 4.120 -0.000 0.000 0.305 255 V C -1.235 174.801 176.094 -0.097 0.000 1.043 255 V CA -0.435 61.824 62.300 -0.069 0.000 0.888 255 V CB 2.045 33.839 31.823 -0.048 0.000 0.995 255 V HN 0.610 nan 8.190 nan 0.000 0.429 256 L N 4.596 125.688 121.223 -0.219 0.000 2.434 256 L HA 0.801 5.141 4.340 -0.000 0.000 0.260 256 L C -0.748 175.915 176.870 -0.344 0.000 0.983 256 L CA -0.363 54.383 54.840 -0.158 0.000 0.820 256 L CB 2.328 44.362 42.059 -0.041 0.000 1.361 256 L HN 0.729 nan 8.230 nan 0.000 0.410 257 H N 0.110 119.166 119.070 -0.023 0.000 2.907 257 H HA 0.500 5.056 4.556 -0.000 0.000 0.361 257 H C -1.041 174.239 175.328 -0.081 0.000 1.194 257 H CA -0.891 55.136 56.048 -0.036 0.000 1.152 257 H CB 2.255 32.013 29.762 -0.008 0.000 1.867 257 H HN 0.713 nan 8.280 nan 0.000 0.561 258 S N 0.705 116.412 115.700 0.012 0.000 2.695 258 S HA 0.326 4.796 4.470 -0.000 0.000 0.275 258 S C 1.188 175.719 174.600 -0.114 0.000 1.203 258 S CA -0.178 57.951 58.200 -0.117 0.000 1.061 258 S CB -0.191 62.851 63.200 -0.263 0.000 1.152 258 S HN 0.706 nan 8.310 nan 0.000 0.495 259 A N 3.912 126.692 122.820 -0.067 0.000 2.148 259 A HA -0.077 4.243 4.320 -0.000 0.000 0.222 259 A C 2.089 179.604 177.584 -0.115 0.000 1.161 259 A CA 2.211 54.205 52.037 -0.072 0.000 0.662 259 A CB -1.263 17.700 19.000 -0.061 0.000 0.799 259 A HN 0.772 nan 8.150 nan 0.000 0.466 260 T N 0.028 114.485 114.554 -0.162 0.000 2.778 260 T HA -0.155 4.195 4.350 -0.000 0.000 0.269 260 T C 1.790 176.322 174.700 -0.282 0.000 1.050 260 T CA 1.670 63.650 62.100 -0.200 0.000 1.137 260 T CB -0.086 68.645 68.868 -0.230 0.000 0.860 260 T HN 0.595 nan 8.240 nan 0.000 0.468 261 K N 0.261 120.430 120.400 -0.384 0.000 2.079 261 K HA 0.195 4.515 4.320 -0.000 0.000 0.214 261 K C 1.913 178.267 176.600 -0.410 0.000 1.024 261 K CA 0.737 56.667 56.287 -0.595 0.000 0.948 261 K CB -0.777 31.100 32.500 -1.038 0.000 0.830 261 K HN 0.259 nan 8.250 nan 0.000 0.452 262 F N 1.846 121.732 119.950 -0.107 0.000 2.220 262 F HA 0.119 4.646 4.527 -0.000 0.000 0.290 262 F C 2.458 178.242 175.800 -0.026 0.000 1.080 262 F CA 0.462 58.452 58.000 -0.016 0.000 1.318 262 F CB -0.843 38.182 39.000 0.043 0.000 1.063 262 F HN -0.076 nan 8.300 nan 0.000 0.498 263 L N -0.313 120.988 121.223 0.129 0.000 2.051 263 L HA -0.245 4.095 4.340 -0.000 0.000 0.214 263 L C 2.584 179.478 176.870 0.040 0.000 1.076 263 L CA 1.758 56.619 54.840 0.035 0.000 0.758 263 L CB -1.414 40.621 42.059 -0.041 0.000 0.890 263 L HN 0.323 nan 8.230 nan 0.000 0.433 264 G N -1.610 107.204 108.800 0.023 0.000 2.411 264 G HA2 0.061 4.021 3.960 -0.000 0.000 0.213 264 G HA3 0.061 4.021 3.960 -0.000 0.000 0.213 264 G C 1.291 176.292 174.900 0.167 0.000 1.166 264 G CA 0.543 45.671 45.100 0.047 0.000 0.802 264 G HN 0.531 nan 8.290 nan 0.000 0.533 265 G N -0.353 108.495 108.800 0.081 0.000 2.337 265 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.290 265 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.290 265 G C 0.592 175.447 174.900 -0.075 0.000 1.003 265 G CA 1.375 46.499 45.100 0.041 0.000 0.825 265 G HN 0.673 nan 8.290 nan 0.000 0.509 266 H N -1.073 117.975 119.070 -0.037 0.000 3.233 266 H HA 0.226 4.782 4.556 -0.000 0.000 0.263 266 H C 1.310 176.603 175.328 -0.058 0.000 1.168 266 H CA -0.088 55.943 56.048 -0.029 0.000 1.159 266 H CB 0.444 30.194 29.762 -0.019 0.000 1.593 266 H HN 0.318 nan 8.280 nan 0.000 0.580 267 N N 1.918 120.610 118.700 -0.013 0.000 2.721 267 N HA -0.165 4.575 4.740 -0.000 0.000 0.249 267 N C -0.643 174.834 175.510 -0.054 0.000 1.072 267 N CA 1.479 54.484 53.050 -0.074 0.000 0.710 267 N CB -1.038 37.387 38.487 -0.105 0.000 0.993 267 N HN 0.721 nan 8.380 nan 0.000 0.547 268 D N -1.783 118.605 120.400 -0.020 0.000 2.692 268 D HA 0.363 5.003 4.640 -0.000 0.000 0.290 268 D C 0.005 176.284 176.300 -0.033 0.000 1.455 268 D CA -0.455 53.530 54.000 -0.025 0.000 0.796 268 D CB 0.139 40.940 40.800 0.001 0.000 1.131 268 D HN 0.084 nan 8.370 nan 0.000 0.467 269 V N -0.243 119.643 119.914 -0.048 0.000 3.036 269 V HA 0.332 4.452 4.120 -0.000 0.000 0.280 269 V C -2.082 173.971 176.094 -0.069 0.000 1.497 269 V CA -0.837 61.433 62.300 -0.050 0.000 0.982 269 V CB 1.904 33.704 31.823 -0.038 0.000 1.171 269 V HN 0.151 nan 8.190 nan 0.000 0.444 270 L N 5.196 126.381 121.223 -0.064 0.000 2.325 270 L HA 1.027 5.367 4.340 -0.000 0.000 0.278 270 L C 0.034 176.866 176.870 -0.064 0.000 1.023 270 L CA -0.256 54.538 54.840 -0.076 0.000 0.811 270 L CB 1.617 43.635 42.059 -0.068 0.000 1.249 270 L HN 1.080 nan 8.230 nan 0.000 0.431 271 A N 1.694 124.469 122.820 -0.076 0.000 2.585 271 A HA 0.686 5.005 4.320 -0.000 0.000 0.299 271 A C -0.808 176.733 177.584 -0.072 0.000 1.047 271 A CA -0.118 51.883 52.037 -0.061 0.000 0.723 271 A CB 1.306 20.275 19.000 -0.050 0.000 1.275 271 A HN 0.790 nan 8.150 nan 0.000 0.408 272 G N -0.758 108.003 108.800 -0.064 0.000 2.537 272 G HA2 0.827 4.787 3.960 -0.000 0.000 0.308 272 G HA3 0.827 4.787 3.960 -0.000 0.000 0.308 272 G C -0.354 174.514 174.900 -0.053 0.000 1.237 272 G CA -0.123 44.938 45.100 -0.065 0.000 0.968 272 G HN 2.383 nan 8.290 nan 0.000 0.481 273 C N -0.260 119.023 119.300 -0.028 0.000 3.090 273 C HA 0.803 5.263 4.460 -0.000 0.000 0.347 273 C C -0.827 174.166 174.990 0.005 0.000 1.147 273 C CA -1.132 57.873 59.018 -0.021 0.000 1.305 273 C CB 0.229 27.967 27.740 -0.004 0.000 1.692 273 C HN 0.699 nan 8.230 nan 0.000 0.506 274 I N 3.131 123.687 120.570 -0.023 0.000 2.509 274 I HA 0.647 4.817 4.170 -0.000 0.000 0.293 274 I C -0.033 176.082 176.117 -0.004 0.000 1.020 274 I CA -0.055 61.236 61.300 -0.014 0.000 1.088 274 I CB 2.357 40.331 38.000 -0.043 0.000 1.267 274 I HN 0.900 nan 8.210 nan 0.000 0.430 275 S N 3.228 118.937 115.700 0.016 0.000 2.548 275 S HA 0.988 5.458 4.470 -0.000 0.000 0.286 275 S C -0.179 174.430 174.600 0.015 0.000 1.098 275 S CA -0.770 57.439 58.200 0.016 0.000 0.930 275 S CB 2.434 65.655 63.200 0.035 0.000 1.070 275 S HN 1.070 nan 8.310 nan 0.000 0.480 276 G N 0.943 109.749 108.800 0.010 0.000 2.336 276 G HA2 0.470 4.430 3.960 -0.000 0.000 0.286 276 G HA3 0.470 4.430 3.960 -0.000 0.000 0.286 276 G C -3.581 171.325 174.900 0.009 0.000 1.269 276 G CA -0.731 44.378 45.100 0.014 0.000 0.873 276 G HN 0.550 nan 8.290 nan 0.000 0.494 277 P HA 0.205 nan 4.420 nan 0.000 0.268 277 P C 1.205 178.506 177.300 0.003 0.000 1.205 277 P CA -0.329 62.775 63.100 0.007 0.000 0.771 277 P CB 1.550 33.255 31.700 0.010 0.000 0.858 278 L N 2.626 123.849 121.223 -0.000 0.000 1.970 278 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 278 L C 2.586 179.454 176.870 -0.003 0.000 1.071 278 L CA 1.834 56.672 54.840 -0.003 0.000 0.751 278 L CB -0.462 41.594 42.059 -0.004 0.000 0.889 278 L HN 0.464 nan 8.230 nan 0.000 0.432 279 K N -0.148 120.251 120.400 -0.001 0.000 2.189 279 K HA -0.251 4.069 4.320 -0.000 0.000 0.207 279 K C 1.906 178.507 176.600 0.002 0.000 1.046 279 K CA 1.755 58.042 56.287 -0.000 0.000 0.928 279 K CB -0.143 32.359 32.500 0.002 0.000 0.720 279 K HN 0.399 nan 8.250 nan 0.000 0.458 280 L N -0.552 120.674 121.223 0.005 0.000 2.116 280 L HA -0.099 4.241 4.340 -0.000 0.000 0.200 280 L C 2.446 179.314 176.870 -0.003 0.000 1.084 280 L CA 0.594 55.438 54.840 0.007 0.000 0.766 280 L CB -0.608 41.461 42.059 0.018 0.000 0.930 280 L HN 0.001 nan 8.230 nan 0.000 0.453 281 V N 0.410 120.320 119.914 -0.007 0.000 2.278 281 V HA -0.354 3.766 4.120 -0.000 0.000 0.251 281 V C 2.731 178.807 176.094 -0.031 0.000 1.062 281 V CA 2.644 64.932 62.300 -0.021 0.000 1.038 281 V CB -0.325 31.485 31.823 -0.021 0.000 0.646 281 V HN 0.728 nan 8.190 nan 0.000 0.447 282 S N -0.887 114.798 115.700 -0.024 0.000 2.374 282 S HA -0.290 4.180 4.470 -0.000 0.000 0.227 282 S C 1.911 176.491 174.600 -0.034 0.000 1.037 282 S CA 1.700 59.882 58.200 -0.030 0.000 1.024 282 S CB -0.793 62.397 63.200 -0.018 0.000 0.861 282 S HN 0.746 nan 8.310 nan 0.000 0.456 283 E N 1.175 121.364 120.200 -0.020 0.000 2.171 283 E HA -0.114 4.236 4.350 -0.000 0.000 0.197 283 E C 2.050 178.640 176.600 -0.017 0.000 0.997 283 E CA 1.372 57.764 56.400 -0.013 0.000 0.810 283 E CB -0.328 29.370 29.700 -0.003 0.000 0.738 283 E HN 0.683 nan 8.360 nan 0.000 0.467 284 I N -0.006 120.549 120.570 -0.026 0.000 2.277 284 I HA -0.205 3.965 4.170 -0.000 0.000 0.243 284 I C 2.708 178.803 176.117 -0.035 0.000 1.094 284 I CA 0.730 62.014 61.300 -0.027 0.000 1.393 284 I CB -0.367 37.607 38.000 -0.042 0.000 1.078 284 I HN -0.005 nan 8.210 nan 0.000 0.417 285 R N 1.756 122.207 120.500 -0.082 0.000 2.119 285 R HA -0.234 4.106 4.340 -0.000 0.000 0.246 285 R C 2.058 178.209 176.300 -0.248 0.000 1.146 285 R CA 2.101 58.103 56.100 -0.163 0.000 0.962 285 R CB -0.299 29.892 30.300 -0.181 0.000 0.863 285 R HN 0.310 nan 8.270 nan 0.000 0.442 286 N N 0.363 118.981 118.700 -0.137 0.000 2.025 286 N HA -0.188 4.552 4.740 -0.000 0.000 0.194 286 N C 1.558 177.073 175.510 0.009 0.000 1.044 286 N CA 1.573 54.587 53.050 -0.060 0.000 0.851 286 N CB -0.527 37.953 38.487 -0.011 0.000 1.036 286 N HN 0.253 nan 8.380 nan 0.000 0.422 287 L N 0.514 121.750 121.223 0.022 0.000 2.187 287 L HA -0.145 4.195 4.340 -0.000 0.000 0.213 287 L C 2.112 179.031 176.870 0.082 0.000 1.100 287 L CA 1.817 56.687 54.840 0.050 0.000 0.765 287 L CB -0.936 41.148 42.059 0.042 0.000 0.904 287 L HN 0.320 nan 8.230 nan 0.000 0.437 288 H N -1.223 117.833 119.070 -0.024 0.000 2.357 288 H HA -0.163 4.393 4.556 -0.000 0.000 0.301 288 H C 2.105 177.504 175.328 0.118 0.000 1.082 288 H CA 2.283 58.334 56.048 0.005 0.000 1.342 288 H CB -0.352 29.377 29.762 -0.055 0.000 1.389 288 H HN 0.616 nan 8.280 nan 0.000 0.511 289 H N -1.042 118.045 119.070 0.028 0.000 2.457 289 H HA -0.086 4.470 4.556 -0.000 0.000 0.297 289 H C 1.936 177.294 175.328 0.050 0.000 1.092 289 H CA 1.035 57.118 56.048 0.059 0.000 1.309 289 H CB 0.217 30.027 29.762 0.080 0.000 1.382 289 H HN 0.370 nan 8.280 nan 0.000 0.535 290 I N 0.080 120.731 120.570 0.135 0.000 2.364 290 I HA -0.194 3.976 4.170 -0.000 0.000 0.241 290 I C 1.871 178.010 176.117 0.037 0.000 1.082 290 I CA 0.580 61.931 61.300 0.084 0.000 1.401 290 I CB -0.027 38.013 38.000 0.065 0.000 1.126 290 I HN 0.177 nan 8.210 nan 0.000 0.429 291 L N 1.186 122.420 121.223 0.018 0.000 2.447 291 L HA -0.065 4.275 4.340 -0.000 0.000 0.225 291 L C 1.043 177.898 176.870 -0.025 0.000 1.148 291 L CA 0.676 55.522 54.840 0.009 0.000 0.808 291 L CB -1.652 40.425 42.059 0.030 0.000 0.928 291 L HN 0.562 nan 8.230 nan 0.000 0.448 292 G N 0.976 109.722 108.800 -0.090 0.000 2.325 292 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.274 292 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.274 292 G C 0.590 175.446 174.900 -0.074 0.000 0.921 292 G CA 0.292 45.328 45.100 -0.106 0.000 1.340 292 G HN 0.563 nan 8.290 nan 0.000 0.447 293 G N 0.124 108.858 108.800 -0.110 0.000 3.899 293 G HA2 0.697 4.657 3.960 -0.000 0.000 0.293 293 G HA3 0.697 4.657 3.960 -0.000 0.000 0.293 293 G C 0.852 175.876 174.900 0.206 0.000 1.054 293 G CA 0.818 45.969 45.100 0.086 0.000 0.846 293 G HN 1.772 nan 8.290 nan 0.000 0.525 294 A N 0.194 123.097 122.820 0.139 0.000 2.613 294 A HA 0.295 4.615 4.320 -0.000 0.000 0.230 294 A C 0.121 177.787 177.584 0.136 0.000 1.051 294 A CA 0.208 52.373 52.037 0.213 0.000 0.754 294 A CB 0.335 19.417 19.000 0.137 0.000 0.979 294 A HN 0.886 nan 8.150 nan 0.000 0.510 295 L N 2.640 123.936 121.223 0.122 0.000 2.289 295 L HA 0.312 4.652 4.340 -0.000 0.000 0.285 295 L C 0.461 177.349 176.870 0.031 0.000 1.049 295 L CA -0.463 54.411 54.840 0.056 0.000 0.804 295 L CB 0.913 42.994 42.059 0.037 0.000 1.195 295 L HN 0.820 nan 8.230 nan 0.000 0.428 296 N N 5.564 124.270 118.700 0.009 0.000 2.513 296 N HA 0.103 4.843 4.740 -0.000 0.000 0.268 296 N C -1.969 173.536 175.510 -0.007 0.000 1.180 296 N CA -1.115 51.930 53.050 -0.009 0.000 0.948 296 N CB 1.565 40.041 38.487 -0.019 0.000 1.083 296 N HN 0.472 nan 8.380 nan 0.000 0.455 297 P HA -0.194 nan 4.420 nan 0.000 0.216 297 P C 0.960 178.272 177.300 0.021 0.000 1.167 297 P CA 1.550 64.645 63.100 -0.008 0.000 0.914 297 P CB 0.157 31.834 31.700 -0.039 0.000 0.793 298 N N -0.703 117.996 118.700 -0.001 0.000 2.132 298 N HA -0.200 4.540 4.740 -0.000 0.000 0.191 298 N C 1.676 177.215 175.510 0.049 0.000 1.015 298 N CA 1.732 54.791 53.050 0.014 0.000 0.864 298 N CB -0.673 37.800 38.487 -0.022 0.000 1.006 298 N HN 0.128 nan 8.380 nan 0.000 0.430 299 A N 1.394 124.226 122.820 0.020 0.000 1.858 299 A HA 0.011 4.331 4.320 -0.000 0.000 0.216 299 A C 2.492 180.086 177.584 0.017 0.000 1.190 299 A CA 1.985 54.028 52.037 0.010 0.000 0.617 299 A CB -0.998 17.999 19.000 -0.005 0.000 0.827 299 A HN 0.320 nan 8.150 nan 0.000 0.443 300 A N -1.261 121.572 122.820 0.021 0.000 1.884 300 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 300 A C 2.171 179.764 177.584 0.014 0.000 1.197 300 A CA 2.046 54.090 52.037 0.012 0.000 0.637 300 A CB -1.112 17.900 19.000 0.020 0.000 0.827 300 A HN 0.805 nan 8.150 nan 0.000 0.450 301 Y N 0.434 120.706 120.300 -0.047 0.000 2.053 301 Y HA -0.248 4.302 4.550 -0.000 0.000 0.277 301 Y C 2.118 177.981 175.900 -0.061 0.000 1.159 301 Y CA 2.091 60.161 58.100 -0.050 0.000 1.125 301 Y CB -0.439 37.991 38.460 -0.050 0.000 0.969 301 Y HN 0.239 nan 8.280 nan 0.000 0.492 302 L N -0.297 120.975 121.223 0.081 0.000 2.051 302 L HA -0.331 4.009 4.340 -0.000 0.000 0.214 302 L C 2.473 179.251 176.870 -0.153 0.000 1.076 302 L CA 1.906 56.726 54.840 -0.033 0.000 0.758 302 L CB -0.697 41.362 42.059 0.001 0.000 0.890 302 L HN 0.378 nan 8.230 nan 0.000 0.433 303 I N -0.354 120.146 120.570 -0.117 0.000 2.163 303 I HA -0.324 3.846 4.170 -0.000 0.000 0.240 303 I C 2.458 178.476 176.117 -0.164 0.000 1.081 303 I CA 1.437 62.670 61.300 -0.111 0.000 1.353 303 I CB -0.196 37.757 38.000 -0.078 0.000 1.054 303 I HN 0.154 nan 8.210 nan 0.000 0.407 304 I N 0.206 120.645 120.570 -0.219 0.000 2.185 304 I HA -0.379 3.791 4.170 -0.000 0.000 0.246 304 I C 2.789 178.715 176.117 -0.319 0.000 1.088 304 I CA 1.447 62.589 61.300 -0.263 0.000 1.347 304 I CB -0.522 37.286 38.000 -0.320 0.000 1.041 304 I HN 0.246 nan 8.210 nan 0.000 0.415 305 R N 0.891 121.109 120.500 -0.471 0.000 2.092 305 R HA -0.128 4.212 4.340 -0.000 0.000 0.231 305 R C 2.298 178.467 176.300 -0.218 0.000 1.119 305 R CA 1.564 57.427 56.100 -0.395 0.000 0.970 305 R CB -0.476 29.555 30.300 -0.448 0.000 0.864 305 R HN 0.470 nan 8.270 nan 0.000 0.440 306 G N 0.620 109.307 108.800 -0.188 0.000 2.402 306 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 306 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 306 G C 1.458 176.372 174.900 0.023 0.000 1.162 306 G CA 0.473 45.539 45.100 -0.057 0.000 0.777 306 G HN 0.225 nan 8.290 nan 0.000 0.539 307 M N 0.510 120.093 119.600 -0.029 0.000 2.446 307 M HA 0.003 4.483 4.480 -0.000 0.000 0.263 307 M C 2.197 178.501 176.300 0.006 0.000 1.066 307 M CA 0.743 56.037 55.300 -0.011 0.000 1.087 307 M CB -0.231 32.332 32.600 -0.062 0.000 1.406 307 M HN 0.068 nan 8.290 nan 0.000 0.459 308 K N 0.324 120.711 120.400 -0.021 0.000 2.211 308 K HA -0.112 4.208 4.320 -0.000 0.000 0.204 308 K C 1.531 178.209 176.600 0.130 0.000 1.047 308 K CA 1.713 57.999 56.287 -0.001 0.000 0.935 308 K CB -0.452 32.023 32.500 -0.042 0.000 0.728 308 K HN 0.471 nan 8.250 nan 0.000 0.452 309 T N -1.868 112.770 114.554 0.141 0.000 3.380 309 T HA 0.161 4.511 4.350 -0.000 0.000 0.289 309 T C 1.130 175.929 174.700 0.166 0.000 1.012 309 T CA -0.462 61.724 62.100 0.143 0.000 0.944 309 T CB 0.066 68.977 68.868 0.070 0.000 1.172 309 T HN -0.105 nan 8.240 nan 0.000 0.502 310 L N 3.007 124.387 121.223 0.261 0.000 1.943 310 L HA -0.074 4.266 4.340 -0.000 0.000 0.215 310 L C 2.693 179.699 176.870 0.226 0.000 1.074 310 L CA 2.489 57.448 54.840 0.198 0.000 0.759 310 L CB -1.005 41.123 42.059 0.116 0.000 0.888 310 L HN 0.652 nan 8.230 nan 0.000 0.433 311 H N -0.455 118.617 119.070 0.003 0.000 2.252 311 H HA -0.235 4.321 4.556 -0.000 0.000 0.292 311 H C 2.320 177.658 175.328 0.016 0.000 1.082 311 H CA 2.150 58.199 56.048 0.001 0.000 1.229 311 H CB -1.553 28.210 29.762 0.003 0.000 1.353 311 H HN 0.313 nan 8.280 nan 0.000 0.488 312 L N 0.802 121.711 121.223 -0.523 0.000 2.030 312 L HA -0.260 4.080 4.340 -0.000 0.000 0.222 312 L C 2.958 179.772 176.870 -0.093 0.000 1.082 312 L CA 2.261 56.899 54.840 -0.337 0.000 0.785 312 L CB -0.825 41.018 42.059 -0.361 0.000 0.895 312 L HN 0.337 nan 8.230 nan 0.000 0.439 313 R N -1.045 119.440 120.500 -0.025 0.000 2.082 313 R HA -0.144 4.196 4.340 -0.000 0.000 0.228 313 R C 2.178 178.518 176.300 0.067 0.000 1.140 313 R CA 1.546 57.675 56.100 0.048 0.000 0.920 313 R CB -0.680 29.674 30.300 0.091 0.000 0.828 313 R HN 0.165 nan 8.270 nan 0.000 0.430 314 V N 1.535 121.482 119.914 0.055 0.000 2.252 314 V HA -0.390 3.730 4.120 -0.000 0.000 0.255 314 V C 2.453 178.564 176.094 0.028 0.000 1.071 314 V CA 2.119 64.422 62.300 0.005 0.000 1.050 314 V CB -0.737 31.059 31.823 -0.044 0.000 0.654 314 V HN 0.442 nan 8.190 nan 0.000 0.448 315 Q N -0.760 119.055 119.800 0.026 0.000 1.967 315 Q HA -0.373 3.967 4.340 -0.000 0.000 0.210 315 Q C 2.439 178.465 176.000 0.043 0.000 1.005 315 Q CA 2.631 58.451 55.803 0.027 0.000 0.862 315 Q CB -0.295 28.449 28.738 0.010 0.000 0.939 315 Q HN 0.714 nan 8.270 nan 0.000 0.417 316 Q N 0.305 120.129 119.800 0.041 0.000 2.096 316 Q HA -0.253 4.087 4.340 -0.000 0.000 0.208 316 Q C 1.908 177.965 176.000 0.095 0.000 0.993 316 Q CA 2.256 58.094 55.803 0.057 0.000 0.862 316 Q CB -0.133 28.642 28.738 0.060 0.000 0.915 316 Q HN 0.393 nan 8.270 nan 0.000 0.416 317 Q N -0.385 119.495 119.800 0.134 0.000 2.020 317 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 317 Q C 2.007 178.124 176.000 0.195 0.000 0.982 317 Q CA 1.375 57.303 55.803 0.209 0.000 0.838 317 Q CB -0.424 28.483 28.738 0.282 0.000 0.899 317 Q HN 0.465 nan 8.270 nan 0.000 0.423 318 N N 0.720 119.517 118.700 0.162 0.000 2.060 318 N HA -0.141 4.599 4.740 -0.000 0.000 0.195 318 N C 1.932 177.546 175.510 0.175 0.000 1.028 318 N CA 1.658 54.830 53.050 0.203 0.000 0.861 318 N CB -0.382 38.189 38.487 0.140 0.000 1.029 318 N HN 0.128 nan 8.380 nan 0.000 0.428 319 S N 0.137 115.889 115.700 0.086 0.000 2.344 319 S HA -0.102 4.368 4.470 -0.000 0.000 0.217 319 S C 2.094 176.658 174.600 -0.060 0.000 1.033 319 S CA 1.739 59.944 58.200 0.007 0.000 1.017 319 S CB -0.898 62.280 63.200 -0.036 0.000 0.941 319 S HN 0.402 nan 8.310 nan 0.000 0.430 320 T N 2.842 117.375 114.554 -0.034 0.000 2.680 320 T HA -0.224 4.126 4.350 -0.000 0.000 0.268 320 T C 2.036 176.530 174.700 -0.342 0.000 1.033 320 T CA 1.495 63.567 62.100 -0.046 0.000 1.152 320 T CB -0.779 68.082 68.868 -0.011 0.000 0.859 320 T HN 0.487 nan 8.240 nan 0.000 0.452 321 A N 1.564 124.224 122.820 -0.267 0.000 1.834 321 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 321 A C 2.204 179.491 177.584 -0.494 0.000 1.203 321 A CA 1.678 53.513 52.037 -0.338 0.000 0.621 321 A CB -1.146 17.896 19.000 0.071 0.000 0.841 321 A HN 0.362 nan 8.150 nan 0.000 0.446 322 L N 0.313 121.356 121.223 -0.301 0.000 1.957 322 L HA -0.281 4.059 4.340 -0.000 0.000 0.228 322 L C 2.678 179.428 176.870 -0.200 0.000 1.086 322 L CA 2.611 57.330 54.840 -0.201 0.000 0.796 322 L CB -0.989 41.106 42.059 0.059 0.000 0.900 322 L HN 0.494 nan 8.230 nan 0.000 0.439 323 R N -1.209 119.196 120.500 -0.159 0.000 2.168 323 R HA -0.283 4.057 4.340 -0.000 0.000 0.242 323 R C 2.084 178.352 176.300 -0.052 0.000 1.123 323 R CA 2.025 58.044 56.100 -0.135 0.000 0.928 323 R CB -1.237 28.868 30.300 -0.326 0.000 0.873 323 R HN 0.404 nan 8.270 nan 0.000 0.434 324 M N 0.513 120.081 119.600 -0.053 0.000 2.106 324 M HA -0.151 4.329 4.480 -0.000 0.000 0.259 324 M C 2.502 178.693 176.300 -0.181 0.000 1.068 324 M CA 1.856 57.048 55.300 -0.180 0.000 1.100 324 M CB -1.395 30.843 32.600 -0.604 0.000 1.351 324 M HN 0.319 nan 8.290 nan 0.000 0.404 325 A N 0.182 122.866 122.820 -0.226 0.000 1.849 325 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 325 A C 2.038 179.558 177.584 -0.106 0.000 1.202 325 A CA 2.201 54.134 52.037 -0.173 0.000 0.629 325 A CB -0.944 17.876 19.000 -0.299 0.000 0.834 325 A HN 0.613 nan 8.150 nan 0.000 0.447 326 E N -0.357 119.787 120.200 -0.093 0.000 2.035 326 E HA -0.247 4.103 4.350 -0.000 0.000 0.204 326 E C 1.956 178.521 176.600 -0.058 0.000 1.025 326 E CA 1.597 57.959 56.400 -0.064 0.000 0.835 326 E CB -0.535 29.130 29.700 -0.059 0.000 0.764 326 E HN 0.687 nan 8.360 nan 0.000 0.457 327 I N 1.206 121.747 120.570 -0.048 0.000 2.236 327 I HA -0.334 3.836 4.170 -0.000 0.000 0.249 327 I C 2.523 178.613 176.117 -0.046 0.000 1.102 327 I CA 1.153 62.436 61.300 -0.029 0.000 1.365 327 I CB -0.325 37.672 38.000 -0.005 0.000 1.051 327 I HN 0.149 nan 8.210 nan 0.000 0.420 328 L N 0.132 121.288 121.223 -0.112 0.000 2.005 328 L HA -0.217 4.123 4.340 -0.000 0.000 0.207 328 L C 2.664 179.472 176.870 -0.102 0.000 1.072 328 L CA 1.663 56.392 54.840 -0.186 0.000 0.744 328 L CB -0.561 41.288 42.059 -0.351 0.000 0.895 328 L HN 0.302 nan 8.230 nan 0.000 0.433 329 E N 0.447 120.603 120.200 -0.074 0.000 2.097 329 E HA -0.273 4.077 4.350 -0.000 0.000 0.196 329 E C 2.041 178.615 176.600 -0.044 0.000 1.000 329 E CA 1.602 57.972 56.400 -0.049 0.000 0.804 329 E CB -0.026 29.646 29.700 -0.047 0.000 0.740 329 E HN 0.447 nan 8.360 nan 0.000 0.454 330 A N 0.698 123.495 122.820 -0.037 0.000 2.014 330 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 330 A C 1.168 178.732 177.584 -0.033 0.000 1.163 330 A CA 0.563 52.576 52.037 -0.041 0.000 0.652 330 A CB -0.610 18.365 19.000 -0.042 0.000 0.808 330 A HN 0.456 nan 8.150 nan 0.000 0.449 331 H N 0.858 119.871 119.070 -0.095 0.000 2.928 331 H HA 0.054 4.610 4.556 -0.000 0.000 0.338 331 H C -1.393 173.886 175.328 -0.083 0.000 1.047 331 H CA -0.756 55.235 56.048 -0.095 0.000 1.435 331 H CB 1.183 30.867 29.762 -0.130 0.000 1.428 331 H HN 0.141 nan 8.280 nan 0.000 0.590 332 P HA -0.103 nan 4.420 nan 0.000 0.215 332 P C 0.942 178.288 177.300 0.077 0.000 1.157 332 P CA 1.254 64.308 63.100 -0.076 0.000 0.859 332 P CB 0.368 31.969 31.700 -0.165 0.000 0.786 333 K N -0.495 120.061 120.400 0.260 0.000 2.515 333 K HA 0.042 4.362 4.320 -0.000 0.000 0.196 333 K C 0.320 176.969 176.600 0.081 0.000 1.038 333 K CA 0.253 56.639 56.287 0.165 0.000 0.967 333 K CB -0.323 32.270 32.500 0.156 0.000 0.780 333 K HN 0.005 nan 8.250 nan 0.000 0.483 334 V N 1.562 121.540 119.914 0.107 0.000 2.353 334 V HA 0.137 4.257 4.120 -0.000 0.000 0.264 334 V C 1.176 177.312 176.094 0.070 0.000 1.049 334 V CA -0.233 62.091 62.300 0.040 0.000 0.896 334 V CB 1.071 32.867 31.823 -0.044 0.000 1.025 334 V HN 0.195 nan 8.190 nan 0.000 0.475 335 R N 2.548 123.113 120.500 0.107 0.000 2.070 335 R HA -0.056 4.284 4.340 -0.000 0.000 0.232 335 R C 0.713 177.074 176.300 0.101 0.000 1.138 335 R CA 1.304 57.462 56.100 0.097 0.000 0.936 335 R CB 0.157 30.533 30.300 0.128 0.000 0.839 335 R HN 0.739 nan 8.270 nan 0.000 0.429 336 H N -1.504 117.613 119.070 0.078 0.000 2.980 336 H HA 0.461 5.017 4.556 -0.000 0.000 0.367 336 H C -1.715 173.651 175.328 0.064 0.000 1.206 336 H CA -0.839 55.203 56.048 -0.010 0.000 1.126 336 H CB 2.002 31.715 29.762 -0.082 0.000 1.838 336 H HN -0.084 nan 8.280 nan 0.000 0.552 337 V N 3.975 124.141 119.914 0.420 0.000 2.686 337 V HA 0.276 4.396 4.120 -0.000 0.000 0.306 337 V C -1.268 174.887 176.094 0.101 0.000 1.065 337 V CA -0.683 61.798 62.300 0.302 0.000 0.894 337 V CB 1.705 33.642 31.823 0.189 0.000 1.004 337 V HN 0.578 nan 8.190 nan 0.000 0.424 338 Y N 4.378 124.869 120.300 0.318 0.000 2.335 338 Y HA 0.759 5.309 4.550 -0.000 0.000 0.338 338 Y C -0.613 175.557 175.900 0.450 0.000 0.977 338 Y CA -0.932 57.342 58.100 0.290 0.000 1.114 338 Y CB 1.524 40.117 38.460 0.222 0.000 1.182 338 Y HN 0.629 nan 8.280 nan 0.000 0.463 339 Y N 4.873 125.445 120.300 0.453 0.000 2.243 339 Y HA 0.245 4.795 4.550 -0.000 0.000 0.315 339 Y C -2.537 173.455 175.900 0.154 0.000 1.286 339 Y CA -2.455 55.816 58.100 0.286 0.000 1.230 339 Y CB 1.883 40.448 38.460 0.174 0.000 1.295 339 Y HN 0.279 nan 8.280 nan 0.000 0.401 340 P HA -0.082 nan 4.420 nan 0.000 0.222 340 P C 1.375 178.306 177.300 -0.615 0.000 1.142 340 P CA 2.148 64.862 63.100 -0.644 0.000 0.788 340 P CB 0.276 31.749 31.700 -0.378 0.000 0.767 341 G N -0.850 107.293 108.800 -1.096 0.000 2.421 341 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.217 341 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.217 341 G C 0.553 175.220 174.900 -0.388 0.000 1.143 341 G CA 0.161 44.480 45.100 -1.302 0.000 0.784 341 G HN 0.221 nan 8.290 nan 0.000 0.541 342 L N 0.385 121.533 121.223 -0.124 0.000 2.418 342 L HA 0.180 4.520 4.340 -0.000 0.000 0.265 342 L C 1.640 178.201 176.870 -0.515 0.000 1.143 342 L CA -0.553 54.175 54.840 -0.187 0.000 0.809 342 L CB 1.019 43.080 42.059 0.003 0.000 1.124 342 L HN 0.162 nan 8.230 nan 0.000 0.456 343 Q N 0.664 120.112 119.800 -0.587 0.000 2.172 343 Q HA -0.089 4.251 4.340 -0.000 0.000 0.200 343 Q C 1.976 177.866 176.000 -0.183 0.000 0.964 343 Q CA 1.388 56.820 55.803 -0.617 0.000 0.855 343 Q CB -0.049 28.494 28.738 -0.325 0.000 0.918 343 Q HN 0.833 nan 8.270 nan 0.000 0.444 344 S N 0.515 116.149 115.700 -0.109 0.000 2.440 344 S HA -0.141 4.329 4.470 -0.000 0.000 0.238 344 S C 0.865 175.494 174.600 0.049 0.000 1.010 344 S CA 0.610 58.789 58.200 -0.034 0.000 0.972 344 S CB -0.474 62.694 63.200 -0.053 0.000 0.774 344 S HN 0.389 nan 8.310 nan 0.000 0.501 345 H N 3.255 122.333 119.070 0.013 0.000 2.803 345 H HA 0.148 4.704 4.556 -0.000 0.000 0.330 345 H C -1.826 173.590 175.328 0.147 0.000 1.057 345 H CA -1.758 54.347 56.048 0.095 0.000 1.458 345 H CB 1.076 30.907 29.762 0.115 0.000 1.470 345 H HN -0.049 nan 8.280 nan 0.000 0.560 346 P HA -0.190 nan 4.420 nan 0.000 0.213 346 P C 0.623 178.171 177.300 0.412 0.000 1.176 346 P CA 1.598 64.824 63.100 0.209 0.000 0.919 346 P CB 0.270 32.012 31.700 0.070 0.000 0.791 347 E N -1.557 118.934 120.200 0.484 0.000 2.368 347 E HA -0.071 4.279 4.350 -0.000 0.000 0.188 347 E C 1.355 178.001 176.600 0.078 0.000 1.061 347 E CA 0.012 56.527 56.400 0.191 0.000 0.933 347 E CB -1.085 28.666 29.700 0.086 0.000 1.091 347 E HN 0.442 nan 8.360 nan 0.000 0.458 348 H N 3.211 122.421 119.070 0.234 0.000 2.357 348 H HA -0.229 4.327 4.556 -0.000 0.000 0.296 348 H C 2.132 177.528 175.328 0.114 0.000 1.108 348 H CA 2.737 58.849 56.048 0.107 0.000 1.273 348 H CB -0.085 29.765 29.762 0.146 0.000 1.367 348 H HN 0.408 nan 8.280 nan 0.000 0.498 349 H N -0.332 118.712 119.070 -0.044 0.000 2.319 349 H HA -0.117 4.439 4.556 -0.000 0.000 0.299 349 H C 2.451 177.728 175.328 -0.084 0.000 1.092 349 H CA 1.673 57.665 56.048 -0.094 0.000 1.302 349 H CB -1.067 28.704 29.762 0.015 0.000 1.373 349 H HN 0.506 nan 8.280 nan 0.000 0.497 350 I N 1.469 121.683 120.570 -0.592 0.000 2.226 350 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 350 I C 3.103 179.104 176.117 -0.194 0.000 1.100 350 I CA 1.070 62.160 61.300 -0.350 0.000 1.374 350 I CB -0.586 37.197 38.000 -0.361 0.000 1.057 350 I HN 0.311 nan 8.210 nan 0.000 0.413 351 A N 1.590 124.302 122.820 -0.179 0.000 1.892 351 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 351 A C 2.360 179.910 177.584 -0.056 0.000 1.188 351 A CA 2.040 54.035 52.037 -0.070 0.000 0.631 351 A CB -0.569 18.464 19.000 0.055 0.000 0.822 351 A HN 0.394 nan 8.150 nan 0.000 0.447 352 K N -0.049 120.298 120.400 -0.088 0.000 2.057 352 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 352 K C 2.126 178.686 176.600 -0.067 0.000 1.049 352 K CA 1.666 57.920 56.287 -0.055 0.000 0.931 352 K CB -0.249 32.186 32.500 -0.108 0.000 0.714 352 K HN 0.752 nan 8.250 nan 0.000 0.440 353 K N 1.489 121.846 120.400 -0.070 0.000 2.211 353 K HA -0.179 4.141 4.320 -0.000 0.000 0.203 353 K C 1.838 178.403 176.600 -0.058 0.000 1.050 353 K CA 1.576 57.833 56.287 -0.049 0.000 0.945 353 K CB 0.059 32.539 32.500 -0.034 0.000 0.732 353 K HN 0.303 nan 8.250 nan 0.000 0.451 354 Q N -0.575 119.176 119.800 -0.082 0.000 2.245 354 Q HA 0.278 4.618 4.340 -0.000 0.000 0.250 354 Q C 0.488 176.421 176.000 -0.111 0.000 0.830 354 Q CA -0.301 55.455 55.803 -0.078 0.000 0.950 354 Q CB 0.259 28.959 28.738 -0.063 0.000 1.124 354 Q HN 0.160 nan 8.270 nan 0.000 0.502 355 M N 1.308 120.807 119.600 -0.169 0.000 2.573 355 M HA 0.291 4.771 4.480 -0.000 0.000 0.309 355 M C 0.358 176.470 176.300 -0.314 0.000 1.202 355 M CA -0.055 55.087 55.300 -0.264 0.000 0.975 355 M CB 2.002 34.363 32.600 -0.399 0.000 1.600 355 M HN 0.162 nan 8.290 nan 0.000 0.479 356 T N -2.584 111.771 114.554 -0.333 0.000 3.043 356 T HA 0.471 4.821 4.350 -0.000 0.000 0.272 356 T C 0.220 174.699 174.700 -0.367 0.000 0.990 356 T CA 0.059 61.996 62.100 -0.272 0.000 0.897 356 T CB 0.200 68.979 68.868 -0.148 0.000 1.111 356 T HN 0.820 nan 8.240 nan 0.000 0.529 357 G N -0.017 108.431 108.800 -0.586 0.000 2.721 357 G HA2 0.569 4.529 3.960 -0.000 0.000 0.296 357 G HA3 0.569 4.529 3.960 -0.000 0.000 0.296 357 G C -1.204 173.139 174.900 -0.928 0.000 1.383 357 G CA -0.883 43.886 45.100 -0.552 0.000 0.788 357 G HN 0.106 nan 8.290 nan 0.000 0.500 358 F N 0.594 120.531 119.950 -0.022 0.000 2.837 358 F HA 0.523 5.050 4.527 -0.000 0.000 0.328 358 F C 1.202 176.983 175.800 -0.032 0.000 1.173 358 F CA 0.024 57.921 58.000 -0.171 0.000 1.160 358 F CB 0.914 39.632 39.000 -0.471 0.000 1.115 358 F HN 1.157 nan 8.300 nan 0.000 0.512 359 G N 0.719 109.622 108.800 0.170 0.000 2.804 359 G HA2 0.004 3.964 3.960 -0.000 0.000 0.230 359 G HA3 0.004 3.964 3.960 -0.000 0.000 0.230 359 G C 0.741 175.912 174.900 0.452 0.000 1.386 359 G CA -0.336 44.897 45.100 0.221 0.000 0.875 359 G HN 0.735 nan 8.290 nan 0.000 0.557 360 G N -0.693 108.428 108.800 0.534 0.000 3.651 360 G HA2 0.720 4.680 3.960 -0.000 0.000 0.279 360 G HA3 0.720 4.680 3.960 -0.000 0.000 0.279 360 G C 0.395 175.713 174.900 0.696 0.000 1.024 360 G CA 1.237 46.710 45.100 0.622 0.000 0.813 360 G HN 1.870 nan 8.290 nan 0.000 0.518 361 A N 0.180 123.381 122.820 0.635 0.000 2.305 361 A HA 0.791 5.111 4.320 -0.000 0.000 0.322 361 A C -1.024 176.820 177.584 0.434 0.000 1.187 361 A CA -0.481 51.815 52.037 0.432 0.000 0.825 361 A CB 1.940 21.103 19.000 0.272 0.000 1.164 361 A HN 0.344 nan 8.150 nan 0.000 0.498 362 V N 1.930 122.039 119.914 0.325 0.000 2.668 362 V HA 0.468 4.588 4.120 -0.000 0.000 0.304 362 V C -0.024 176.284 176.094 0.356 0.000 1.071 362 V CA -0.418 62.122 62.300 0.401 0.000 0.894 362 V CB 2.073 34.162 31.823 0.442 0.000 1.008 362 V HN 0.923 nan 8.190 nan 0.000 0.425 363 S N 4.648 120.562 115.700 0.356 0.000 2.549 363 S HA 0.963 5.433 4.470 -0.000 0.000 0.297 363 S C -0.902 174.025 174.600 0.544 0.000 1.115 363 S CA -0.446 57.882 58.200 0.214 0.000 1.059 363 S CB 1.308 64.490 63.200 -0.029 0.000 1.046 363 S HN 0.722 nan 8.310 nan 0.000 0.506 364 F N -0.596 119.553 119.950 0.331 0.000 2.725 364 F HA 0.539 5.066 4.527 -0.000 0.000 0.309 364 F C -1.173 174.801 175.800 0.291 0.000 1.132 364 F CA -1.091 57.138 58.000 0.382 0.000 0.957 364 F CB 0.851 40.002 39.000 0.251 0.000 1.286 364 F HN 0.392 nan 8.300 nan 0.000 0.440 365 E N 2.248 122.738 120.200 0.484 0.000 2.197 365 E HA 0.571 4.921 4.350 -0.000 0.000 0.281 365 E C -1.017 175.771 176.600 0.313 0.000 0.995 365 E CA -1.195 55.390 56.400 0.309 0.000 0.808 365 E CB 2.801 32.682 29.700 0.302 0.000 1.093 365 E HN 0.471 nan 8.360 nan 0.000 0.394 366 V N 1.937 121.979 119.914 0.213 0.000 2.644 366 V HA -0.006 4.114 4.120 -0.000 0.000 0.295 366 V C 0.260 176.413 176.094 0.098 0.000 1.053 366 V CA -0.444 61.938 62.300 0.137 0.000 0.987 366 V CB 1.388 33.253 31.823 0.070 0.000 1.006 366 V HN 0.713 nan 8.190 nan 0.000 0.472 367 D N 2.838 123.278 120.400 0.065 0.000 2.597 367 D HA 0.446 5.086 4.640 -0.000 0.000 0.228 367 D C 0.375 176.706 176.300 0.052 0.000 1.120 367 D CA 0.815 54.851 54.000 0.059 0.000 1.083 367 D CB -0.455 40.374 40.800 0.048 0.000 1.116 367 D HN 0.788 nan 8.370 nan 0.000 0.487 368 G N 1.249 110.087 108.800 0.062 0.000 2.650 368 G HA2 0.298 4.258 3.960 -0.000 0.000 0.310 368 G HA3 0.298 4.258 3.960 -0.000 0.000 0.310 368 G C -1.445 173.495 174.900 0.066 0.000 1.270 368 G CA -0.629 44.507 45.100 0.060 0.000 0.810 368 G HN 0.315 nan 8.290 nan 0.000 0.493 369 D N -0.754 119.685 120.400 0.066 0.000 2.467 369 D HA 0.294 4.934 4.640 -0.000 0.000 0.245 369 D C 1.455 177.801 176.300 0.076 0.000 1.038 369 D CA -0.786 53.256 54.000 0.069 0.000 1.038 369 D CB 1.456 42.292 40.800 0.062 0.000 1.278 369 D HN 0.341 nan 8.370 nan 0.000 0.564 370 L N -0.046 121.227 121.223 0.084 0.000 1.987 370 L HA -0.241 4.099 4.340 -0.000 0.000 0.230 370 L C 2.163 179.073 176.870 0.066 0.000 1.089 370 L CA 1.798 56.692 54.840 0.090 0.000 0.802 370 L CB -0.858 41.277 42.059 0.127 0.000 0.905 370 L HN 0.499 nan 8.230 nan 0.000 0.441 371 L N -0.239 121.020 121.223 0.061 0.000 2.013 371 L HA -0.254 4.086 4.340 -0.000 0.000 0.212 371 L C 2.626 179.527 176.870 0.052 0.000 1.073 371 L CA 2.454 57.321 54.840 0.044 0.000 0.753 371 L CB -1.495 40.591 42.059 0.045 0.000 0.890 371 L HN 0.415 nan 8.230 nan 0.000 0.432 372 T N -0.899 113.694 114.554 0.065 0.000 2.674 372 T HA -0.175 4.175 4.350 -0.000 0.000 0.265 372 T C 1.809 176.578 174.700 0.114 0.000 1.039 372 T CA 1.983 64.130 62.100 0.079 0.000 1.150 372 T CB -0.247 68.664 68.868 0.071 0.000 0.864 372 T HN 0.376 nan 8.240 nan 0.000 0.427 373 T N 2.151 116.775 114.554 0.117 0.000 2.665 373 T HA -0.164 4.185 4.350 -0.000 0.000 0.268 373 T C 2.321 177.130 174.700 0.181 0.000 1.035 373 T CA 1.395 63.598 62.100 0.171 0.000 1.151 373 T CB -0.685 68.260 68.868 0.128 0.000 0.862 373 T HN 0.451 nan 8.240 nan 0.000 0.438 374 A N 1.584 124.454 122.820 0.084 0.000 1.883 374 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 374 A C 2.245 179.851 177.584 0.036 0.000 1.186 374 A CA 1.879 53.930 52.037 0.023 0.000 0.624 374 A CB -0.616 18.370 19.000 -0.023 0.000 0.822 374 A HN 0.404 nan 8.150 nan 0.000 0.444 375 K N -1.603 118.838 120.400 0.069 0.000 2.160 375 K HA -0.207 4.113 4.320 -0.000 0.000 0.206 375 K C 1.728 178.404 176.600 0.126 0.000 1.047 375 K CA 1.743 58.074 56.287 0.074 0.000 0.930 375 K CB -0.337 32.213 32.500 0.083 0.000 0.720 375 K HN 0.539 nan 8.250 nan 0.000 0.450 376 F N 1.333 121.297 119.950 0.024 0.000 2.039 376 F HA -0.210 4.317 4.527 -0.000 0.000 0.294 376 F C 2.078 177.899 175.800 0.036 0.000 1.130 376 F CA 1.742 59.768 58.000 0.043 0.000 1.189 376 F CB -1.124 37.921 39.000 0.075 0.000 0.983 376 F HN -0.125 nan 8.300 nan 0.000 0.471 377 V N -0.179 119.453 119.914 -0.471 0.000 2.380 377 V HA -0.285 3.835 4.120 -0.000 0.000 0.251 377 V C 1.988 177.883 176.094 -0.331 0.000 1.063 377 V CA 2.599 64.550 62.300 -0.581 0.000 1.055 377 V CB -1.142 30.484 31.823 -0.328 0.000 0.657 377 V HN 0.347 nan 8.190 nan 0.000 0.455 378 D N 0.925 121.218 120.400 -0.178 0.000 2.218 378 D HA -0.025 4.615 4.640 -0.000 0.000 0.204 378 D C 2.217 178.456 176.300 -0.100 0.000 0.976 378 D CA 1.745 55.676 54.000 -0.115 0.000 0.853 378 D CB -0.262 40.502 40.800 -0.061 0.000 0.939 378 D HN 0.663 nan 8.370 nan 0.000 0.481 379 A N 0.236 123.001 122.820 -0.091 0.000 1.929 379 A HA 0.020 4.340 4.320 -0.000 0.000 0.216 379 A C 1.200 178.741 177.584 -0.072 0.000 1.176 379 A CA 0.132 52.146 52.037 -0.039 0.000 0.628 379 A CB -0.493 18.540 19.000 0.054 0.000 0.816 379 A HN 0.185 nan 8.150 nan 0.000 0.444 380 L N 0.256 121.382 121.223 -0.162 0.000 2.543 380 L HA -0.038 4.302 4.340 -0.000 0.000 0.285 380 L C 1.244 178.044 176.870 -0.117 0.000 1.236 380 L CA 0.187 54.945 54.840 -0.137 0.000 0.871 380 L CB 0.332 42.252 42.059 -0.232 0.000 1.121 380 L HN 0.315 nan 8.230 nan 0.000 0.501 381 K N 2.862 123.213 120.400 -0.083 0.000 2.425 381 K HA 0.234 4.554 4.320 -0.000 0.000 0.201 381 K C 1.425 177.942 176.600 -0.138 0.000 1.128 381 K CA 0.309 56.536 56.287 -0.100 0.000 1.000 381 K CB 0.761 33.224 32.500 -0.061 0.000 0.961 381 K HN 0.541 nan 8.250 nan 0.000 0.555 382 I N 2.304 122.810 120.570 -0.107 0.000 2.499 382 I HA 0.001 4.171 4.170 -0.000 0.000 0.243 382 I C -1.493 174.493 176.117 -0.218 0.000 1.085 382 I CA -0.354 60.873 61.300 -0.122 0.000 1.422 382 I CB -0.688 37.310 38.000 -0.004 0.000 1.165 382 I HN -0.033 nan 8.210 nan 0.000 0.440 383 P HA -0.025 nan 4.420 nan 0.000 0.272 383 P C -1.386 175.737 177.300 -0.295 0.000 1.223 383 P CA 0.467 63.429 63.100 -0.230 0.000 0.784 383 P CB 0.295 31.746 31.700 -0.414 0.000 0.923 384 Y N 0.597 120.807 120.300 -0.151 0.000 2.310 384 Y HA 0.312 4.862 4.550 -0.000 0.000 0.326 384 Y C 1.085 176.886 175.900 -0.166 0.000 1.151 384 Y CA -0.370 57.653 58.100 -0.129 0.000 1.195 384 Y CB 0.698 39.104 38.460 -0.091 0.000 1.210 384 Y HN 0.145 nan 8.280 nan 0.000 0.483 385 I N 3.868 124.444 120.570 0.009 0.000 2.308 385 I HA 0.528 4.698 4.170 -0.000 0.000 0.293 385 I C 0.065 176.164 176.117 -0.032 0.000 1.078 385 I CA 0.173 61.433 61.300 -0.066 0.000 1.292 385 I CB -0.259 37.686 38.000 -0.091 0.000 1.423 385 I HN 0.702 nan 8.210 nan 0.000 0.493 386 A N 7.294 130.088 122.820 -0.042 0.000 2.522 386 A HA 0.700 5.020 4.320 -0.000 0.000 0.291 386 A C -2.857 174.716 177.584 -0.020 0.000 1.039 386 A CA -1.013 51.003 52.037 -0.034 0.000 0.643 386 A CB 0.757 19.733 19.000 -0.038 0.000 1.310 386 A HN 0.358 nan 8.150 nan 0.000 0.436 387 P HA 0.425 nan 4.420 nan 0.000 0.327 387 P C 0.562 177.892 177.300 0.050 0.000 1.342 387 P CA 0.993 64.117 63.100 0.040 0.000 0.761 387 P CB 0.140 31.859 31.700 0.033 0.000 1.675 388 S N -2.319 113.423 115.700 0.070 0.000 3.667 388 S HA -0.051 4.419 4.470 -0.000 0.000 0.749 388 S C -0.707 173.927 174.600 0.057 0.000 1.786 388 S CA 0.778 58.929 58.200 -0.081 0.000 1.763 388 S CB -1.303 61.795 63.200 -0.170 0.000 0.356 388 S HN 0.564 nan 8.310 nan 0.000 0.963 389 F N -2.294 117.550 119.950 -0.177 0.000 2.842 389 F HA 0.629 5.156 4.527 -0.000 0.000 0.319 389 F C 0.805 176.339 175.800 -0.445 0.000 1.159 389 F CA -0.073 57.803 58.000 -0.206 0.000 0.902 389 F CB 0.707 39.644 39.000 -0.106 0.000 1.311 389 F HN 1.726 nan 8.300 nan 0.000 0.453 390 G N -0.470 108.166 108.800 -0.273 0.000 2.176 390 G HA2 0.207 4.167 3.960 -0.000 0.000 0.232 390 G HA3 0.207 4.167 3.960 -0.000 0.000 0.232 390 G C 0.281 175.019 174.900 -0.269 0.000 0.986 390 G CA -0.031 44.557 45.100 -0.854 0.000 0.643 390 G HN 1.738 nan 8.290 nan 0.000 0.522 391 G N -1.425 107.292 108.800 -0.139 0.000 2.502 391 G HA2 0.444 4.404 3.960 -0.000 0.000 0.305 391 G HA3 0.444 4.404 3.960 -0.000 0.000 0.305 391 G C 1.307 176.200 174.900 -0.012 0.000 1.190 391 G CA 0.383 45.433 45.100 -0.083 0.000 0.933 391 G HN 0.616 nan 8.290 nan 0.000 0.503 392 C N -0.351 118.894 119.300 -0.091 0.000 2.403 392 C HA -0.027 4.433 4.460 -0.000 0.000 0.277 392 C C 1.329 176.350 174.990 0.053 0.000 1.248 392 C CA 0.695 59.687 59.018 -0.045 0.000 1.762 392 C CB -0.967 26.681 27.740 -0.153 0.000 2.014 392 C HN 0.673 nan 8.230 nan 0.000 0.486 393 E N 0.866 121.102 120.200 0.060 0.000 2.331 393 E HA 0.276 4.626 4.350 -0.000 0.000 0.272 393 E C 0.081 176.777 176.600 0.160 0.000 1.036 393 E CA 0.137 56.623 56.400 0.144 0.000 0.864 393 E CB 0.541 30.363 29.700 0.205 0.000 1.035 393 E HN 0.206 nan 8.360 nan 0.000 0.408 394 S N 1.811 117.620 115.700 0.181 0.000 2.580 394 S HA 0.420 4.890 4.470 -0.000 0.000 0.274 394 S C 0.077 174.699 174.600 0.036 0.000 1.329 394 S CA -0.381 57.921 58.200 0.170 0.000 1.036 394 S CB 0.218 63.578 63.200 0.266 0.000 0.919 394 S HN 0.306 nan 8.310 nan 0.000 0.515 395 I N 2.100 122.614 120.570 -0.093 0.000 2.769 395 I HA 0.561 4.731 4.170 -0.000 0.000 0.298 395 I C -0.760 175.080 176.117 -0.461 0.000 1.128 395 I CA -0.972 60.222 61.300 -0.178 0.000 1.031 395 I CB 2.089 40.071 38.000 -0.031 0.000 1.235 395 I HN 0.346 nan 8.210 nan 0.000 0.423 396 V N 0.704 120.352 119.914 -0.443 0.000 3.130 396 V HA 0.856 4.976 4.120 -0.000 0.000 0.310 396 V C -1.396 174.546 176.094 -0.254 0.000 1.158 396 V CA -0.559 61.445 62.300 -0.493 0.000 1.029 396 V CB 2.308 33.745 31.823 -0.644 0.000 1.057 396 V HN 0.911 nan 8.190 nan 0.000 0.436 397 D N 0.394 120.672 120.400 -0.204 0.000 2.742 397 D HA 0.182 4.822 4.640 -0.000 0.000 0.262 397 D C -1.484 174.749 176.300 -0.112 0.000 1.240 397 D CA -0.489 53.433 54.000 -0.130 0.000 0.752 397 D CB 2.133 42.888 40.800 -0.074 0.000 1.290 397 D HN 0.620 nan 8.370 nan 0.000 0.420 398 Q N 0.998 120.750 119.800 -0.079 0.000 2.644 398 Q HA 0.307 4.647 4.340 -0.000 0.000 0.245 398 Q C -1.819 174.180 176.000 -0.001 0.000 1.064 398 Q CA -1.998 53.773 55.803 -0.053 0.000 0.860 398 Q CB 1.436 30.143 28.738 -0.052 0.000 1.145 398 Q HN 0.168 nan 8.270 nan 0.000 0.515 399 P HA -0.367 nan 4.420 nan 0.000 0.225 399 P C 0.956 178.394 177.300 0.229 0.000 1.154 399 P CA 2.296 65.463 63.100 0.111 0.000 0.933 399 P CB 0.183 31.879 31.700 -0.006 0.000 0.790 400 A N -1.639 121.263 122.820 0.137 0.000 1.971 400 A HA -0.248 4.072 4.320 -0.000 0.000 0.222 400 A C 2.216 180.032 177.584 0.387 0.000 1.182 400 A CA 2.411 54.586 52.037 0.231 0.000 0.649 400 A CB -1.500 17.611 19.000 0.185 0.000 0.818 400 A HN 0.250 nan 8.150 nan 0.000 0.458 401 I N -3.248 117.452 120.570 0.217 0.000 2.900 401 I HA -0.007 4.163 4.170 -0.000 0.000 0.251 401 I C 2.308 178.479 176.117 0.091 0.000 1.102 401 I CA 0.796 62.158 61.300 0.104 0.000 1.457 401 I CB -0.328 37.520 38.000 -0.253 0.000 1.285 401 I HN 0.245 nan 8.210 nan 0.000 0.459 402 M N 1.404 121.023 119.600 0.031 0.000 2.153 402 M HA -0.255 4.225 4.480 -0.000 0.000 0.253 402 M C 1.370 177.682 176.300 0.021 0.000 1.081 402 M CA 2.055 57.362 55.300 0.011 0.000 1.076 402 M CB -0.599 32.004 32.600 0.006 0.000 1.350 402 M HN 0.371 nan 8.290 nan 0.000 0.401 403 S N -3.923 111.815 115.700 0.063 0.000 3.041 403 S HA 0.225 4.695 4.470 -0.000 0.000 0.244 403 S C 0.176 174.592 174.600 -0.308 0.000 0.837 403 S CA -0.614 57.515 58.200 -0.118 0.000 1.206 403 S CB -0.701 62.359 63.200 -0.234 0.000 1.218 403 S HN 0.467 nan 8.310 nan 0.000 0.591 404 Y N -0.700 119.662 120.300 0.103 0.000 2.666 404 Y HA 0.379 4.929 4.550 -0.000 0.000 0.260 404 Y C 1.167 177.171 175.900 0.174 0.000 1.089 404 Y CA -1.086 57.083 58.100 0.114 0.000 1.246 404 Y CB 0.159 38.681 38.460 0.104 0.000 1.353 404 Y HN 0.490 nan 8.280 nan 0.000 0.558 405 W N 2.898 124.259 121.300 0.102 0.000 2.421 405 W HA -0.180 4.480 4.660 -0.000 0.000 0.270 405 W C 1.165 177.711 176.519 0.046 0.000 1.233 405 W CA 1.981 59.365 57.345 0.065 0.000 1.226 405 W CB 0.223 29.703 29.460 0.034 0.000 1.121 405 W HN 0.335 nan 8.180 nan 0.000 0.579 406 D N 0.308 120.759 120.400 0.085 0.000 2.348 406 D HA -0.105 4.535 4.640 -0.000 0.000 0.216 406 D C 0.904 177.170 176.300 -0.057 0.000 0.970 406 D CA 0.731 54.722 54.000 -0.015 0.000 0.889 406 D CB -0.500 40.304 40.800 0.007 0.000 0.912 406 D HN 0.149 nan 8.370 nan 0.000 0.524 407 L N 0.793 122.000 121.223 -0.027 0.000 2.365 407 L HA 0.260 4.600 4.340 -0.000 0.000 0.267 407 L C 0.780 177.583 176.870 -0.112 0.000 1.033 407 L CA -0.983 53.849 54.840 -0.014 0.000 0.802 407 L CB 1.659 43.789 42.059 0.118 0.000 1.267 407 L HN -0.027 nan 8.230 nan 0.000 0.457 408 S N -0.581 115.068 115.700 -0.085 0.000 2.601 408 S HA 0.063 4.532 4.470 -0.000 0.000 0.271 408 S C 0.547 175.091 174.600 -0.093 0.000 1.305 408 S CA -0.543 57.587 58.200 -0.118 0.000 1.022 408 S CB 1.606 64.756 63.200 -0.084 0.000 0.940 408 S HN 0.650 nan 8.310 nan 0.000 0.525 409 Q N 2.366 122.102 119.800 -0.106 0.000 2.217 409 Q HA -0.198 4.142 4.340 -0.000 0.000 0.209 409 Q C 1.753 177.728 176.000 -0.041 0.000 0.988 409 Q CA 2.613 58.381 55.803 -0.059 0.000 0.878 409 Q CB -0.684 28.027 28.738 -0.046 0.000 0.909 409 Q HN 0.862 nan 8.270 nan 0.000 0.424 410 S N 0.404 116.074 115.700 -0.051 0.000 2.329 410 S HA -0.097 4.373 4.470 -0.000 0.000 0.215 410 S C 1.517 176.072 174.600 -0.074 0.000 1.031 410 S CA 0.905 59.073 58.200 -0.053 0.000 0.985 410 S CB -0.599 62.571 63.200 -0.050 0.000 0.917 410 S HN 0.424 nan 8.310 nan 0.000 0.441 411 D N 1.360 121.715 120.400 -0.074 0.000 2.228 411 D HA -0.082 4.558 4.640 -0.000 0.000 0.203 411 D C 2.063 178.292 176.300 -0.119 0.000 0.988 411 D CA 0.750 54.688 54.000 -0.104 0.000 0.864 411 D CB -0.247 40.526 40.800 -0.045 0.000 0.928 411 D HN 0.317 nan 8.370 nan 0.000 0.469 412 R N 0.427 120.904 120.500 -0.039 0.000 2.073 412 R HA -0.066 4.274 4.340 -0.000 0.000 0.234 412 R C 2.216 178.481 176.300 -0.059 0.000 1.134 412 R CA 1.238 57.338 56.100 0.001 0.000 0.952 412 R CB -0.294 30.019 30.300 0.022 0.000 0.850 412 R HN 0.090 nan 8.270 nan 0.000 0.433 413 A N 1.186 123.966 122.820 -0.067 0.000 2.125 413 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 413 A C 1.950 179.465 177.584 -0.114 0.000 1.156 413 A CA 1.102 53.104 52.037 -0.059 0.000 0.671 413 A CB -0.353 18.622 19.000 -0.041 0.000 0.794 413 A HN 0.241 nan 8.150 nan 0.000 0.459 414 K N -1.557 118.692 120.400 -0.252 0.000 2.360 414 K HA -0.173 4.147 4.320 -0.000 0.000 0.201 414 K C 0.315 176.663 176.600 -0.421 0.000 1.046 414 K CA 1.461 57.501 56.287 -0.411 0.000 0.940 414 K CB -0.171 31.929 32.500 -0.667 0.000 0.748 414 K HN 0.622 nan 8.250 nan 0.000 0.465 415 Y N -1.578 118.729 120.300 0.012 0.000 2.500 415 Y HA 0.289 4.839 4.550 -0.000 0.000 0.246 415 Y C 1.223 177.167 175.900 0.074 0.000 1.146 415 Y CA -0.153 57.966 58.100 0.031 0.000 1.230 415 Y CB 1.138 39.595 38.460 -0.005 0.000 1.214 415 Y HN 0.179 nan 8.280 nan 0.000 0.526 416 G N 0.375 109.257 108.800 0.137 0.000 2.199 416 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.254 416 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.254 416 G C 0.039 175.054 174.900 0.191 0.000 0.982 416 G CA -0.036 45.153 45.100 0.148 0.000 0.632 416 G HN 0.112 nan 8.290 nan 0.000 0.529 417 I N 2.734 123.337 120.570 0.056 0.000 2.573 417 I HA 0.172 4.342 4.170 -0.000 0.000 0.295 417 I C 1.014 177.120 176.117 -0.018 0.000 1.141 417 I CA 0.514 61.760 61.300 -0.089 0.000 1.364 417 I CB -0.641 37.129 38.000 -0.383 0.000 1.447 417 I HN 0.137 nan 8.210 nan 0.000 0.571 418 M N 4.770 124.390 119.600 0.033 0.000 2.342 418 M HA 0.199 4.679 4.480 -0.000 0.000 0.332 418 M C 0.944 177.277 176.300 0.055 0.000 1.166 418 M CA -0.467 54.865 55.300 0.053 0.000 1.086 418 M CB 0.940 33.588 32.600 0.080 0.000 1.541 418 M HN 0.294 nan 8.290 nan 0.000 0.462 419 D N 0.617 121.064 120.400 0.078 0.000 2.378 419 D HA -0.074 4.566 4.640 -0.000 0.000 0.222 419 D C 1.279 177.626 176.300 0.078 0.000 0.980 419 D CA 0.801 54.860 54.000 0.097 0.000 0.907 419 D CB -0.172 40.700 40.800 0.121 0.000 0.899 419 D HN 0.590 nan 8.370 nan 0.000 0.527 420 N N -0.217 118.529 118.700 0.076 0.000 2.197 420 N HA -0.058 4.682 4.740 -0.000 0.000 0.184 420 N C 0.540 176.087 175.510 0.062 0.000 1.030 420 N CA -0.264 52.837 53.050 0.085 0.000 0.851 420 N CB 0.176 38.727 38.487 0.107 0.000 1.003 420 N HN 0.028 nan 8.380 nan 0.000 0.430 421 L N 2.199 123.449 121.223 0.044 0.000 2.628 421 L HA -0.035 4.305 4.340 -0.000 0.000 0.292 421 L C -0.807 175.988 176.870 -0.126 0.000 1.250 421 L CA 0.835 55.658 54.840 -0.029 0.000 0.892 421 L CB 0.417 42.441 42.059 -0.059 0.000 1.138 421 L HN -0.172 nan 8.230 nan 0.000 0.502 422 V N 6.381 126.116 119.914 -0.298 0.000 2.623 422 V HA 0.510 4.630 4.120 -0.000 0.000 0.304 422 V C -0.098 175.726 176.094 -0.451 0.000 1.054 422 V CA -0.800 61.269 62.300 -0.386 0.000 0.882 422 V CB 1.992 33.520 31.823 -0.492 0.000 1.002 422 V HN 0.754 nan 8.190 nan 0.000 0.424 423 R N 3.379 123.730 120.500 -0.247 0.000 2.368 423 R HA 0.584 4.924 4.340 -0.000 0.000 0.302 423 R C -1.476 174.776 176.300 -0.080 0.000 1.002 423 R CA -0.477 55.534 56.100 -0.149 0.000 0.929 423 R CB 1.698 31.932 30.300 -0.109 0.000 1.073 423 R HN 0.535 nan 8.270 nan 0.000 0.464 424 F N 1.398 121.254 119.950 -0.157 0.000 2.659 424 F HA 0.177 4.704 4.527 -0.000 0.000 0.342 424 F C -0.419 175.181 175.800 -0.333 0.000 1.168 424 F CA -0.726 57.123 58.000 -0.250 0.000 1.003 424 F CB 1.841 40.671 39.000 -0.284 0.000 1.267 424 F HN 0.335 nan 8.300 nan 0.000 0.463 425 S N 6.699 122.434 115.700 0.059 0.000 2.409 425 S HA 0.421 4.891 4.470 -0.000 0.000 0.308 425 S C -0.470 174.305 174.600 0.291 0.000 1.080 425 S CA -0.361 57.958 58.200 0.199 0.000 1.081 425 S CB -0.539 62.796 63.200 0.225 0.000 1.009 425 S HN 0.339 nan 8.310 nan 0.000 0.502 426 F N 3.929 124.205 119.950 0.542 0.000 2.543 426 F HA 0.352 4.879 4.527 -0.000 0.000 0.375 426 F C 1.577 177.578 175.800 0.336 0.000 1.075 426 F CA 0.347 58.614 58.000 0.446 0.000 1.225 426 F CB 0.171 39.323 39.000 0.253 0.000 1.099 426 F HN 0.679 nan 8.300 nan 0.000 0.561 427 G N 1.746 110.825 108.800 0.464 0.000 2.514 427 G HA2 0.220 4.180 3.960 -0.000 0.000 0.245 427 G HA3 0.220 4.180 3.960 -0.000 0.000 0.245 427 G C 0.404 175.465 174.900 0.269 0.000 1.488 427 G CA -0.393 44.886 45.100 0.299 0.000 1.063 427 G HN 0.500 nan 8.290 nan 0.000 0.557 428 V N -0.019 120.003 119.914 0.180 0.000 3.528 428 V HA 0.199 4.319 4.120 -0.000 0.000 0.294 428 V C 0.625 176.792 176.094 0.120 0.000 1.404 428 V CA 0.208 62.593 62.300 0.142 0.000 1.065 428 V CB -0.530 31.347 31.823 0.090 0.000 0.904 428 V HN 0.619 nan 8.190 nan 0.000 0.435 429 E N 0.785 121.064 120.200 0.132 0.000 2.447 429 E HA 0.019 4.369 4.350 -0.000 0.000 0.259 429 E C 0.017 176.679 176.600 0.103 0.000 1.196 429 E CA 0.253 56.716 56.400 0.105 0.000 0.995 429 E CB 0.244 30.008 29.700 0.106 0.000 0.974 429 E HN 0.367 nan 8.360 nan 0.000 0.465 430 D N -0.403 120.047 120.400 0.083 0.000 2.424 430 D HA -0.009 4.631 4.640 -0.000 0.000 0.244 430 D C 0.231 176.592 176.300 0.101 0.000 1.134 430 D CA 0.069 54.126 54.000 0.094 0.000 0.881 430 D CB 0.358 41.202 40.800 0.073 0.000 1.191 430 D HN 0.384 nan 8.370 nan 0.000 0.445 431 F N 3.196 123.137 119.950 -0.014 0.000 2.015 431 F HA -0.306 4.221 4.527 -0.000 0.000 0.297 431 F C 1.859 177.637 175.800 -0.038 0.000 1.141 431 F CA 1.865 59.834 58.000 -0.051 0.000 1.192 431 F CB -0.075 38.881 39.000 -0.073 0.000 0.957 431 F HN 0.482 nan 8.300 nan 0.000 0.491 432 D N 0.268 120.704 120.400 0.060 0.000 2.157 432 D HA -0.256 4.384 4.640 -0.000 0.000 0.191 432 D C 1.894 178.116 176.300 -0.129 0.000 1.004 432 D CA 1.946 55.916 54.000 -0.050 0.000 0.854 432 D CB -0.623 40.223 40.800 0.077 0.000 0.936 432 D HN 0.446 nan 8.370 nan 0.000 0.446 433 D N 0.387 120.751 120.400 -0.060 0.000 2.123 433 D HA -0.108 4.532 4.640 -0.000 0.000 0.196 433 D C 2.460 178.720 176.300 -0.068 0.000 0.992 433 D CA 0.518 54.494 54.000 -0.041 0.000 0.833 433 D CB -0.169 40.631 40.800 0.000 0.000 0.954 433 D HN 0.228 nan 8.370 nan 0.000 0.455 434 L N 0.769 121.925 121.223 -0.112 0.000 1.988 434 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 434 L C 2.574 179.329 176.870 -0.191 0.000 1.071 434 L CA 1.172 55.960 54.840 -0.087 0.000 0.744 434 L CB -0.428 41.588 42.059 -0.071 0.000 0.893 434 L HN -0.051 nan 8.230 nan 0.000 0.433 435 K N 0.525 120.639 120.400 -0.477 0.000 2.015 435 K HA -0.298 4.022 4.320 -0.000 0.000 0.216 435 K C 2.098 178.573 176.600 -0.208 0.000 1.052 435 K CA 1.970 57.970 56.287 -0.478 0.000 0.937 435 K CB -0.352 31.675 32.500 -0.788 0.000 0.719 435 K HN 0.256 nan 8.250 nan 0.000 0.446 436 A N 1.362 124.084 122.820 -0.163 0.000 1.903 436 A HA -0.297 4.023 4.320 -0.000 0.000 0.219 436 A C 1.969 179.538 177.584 -0.025 0.000 1.191 436 A CA 2.417 54.414 52.037 -0.067 0.000 0.638 436 A CB -1.133 17.839 19.000 -0.047 0.000 0.823 436 A HN 0.700 nan 8.150 nan 0.000 0.451 437 D N -0.238 120.152 120.400 -0.017 0.000 2.087 437 D HA -0.149 4.491 4.640 -0.000 0.000 0.192 437 D C 1.816 178.163 176.300 0.078 0.000 0.993 437 D CA 1.689 55.708 54.000 0.031 0.000 0.828 437 D CB -0.315 40.513 40.800 0.048 0.000 0.968 437 D HN 0.479 nan 8.370 nan 0.000 0.448 438 I N 0.203 120.829 120.570 0.094 0.000 2.087 438 I HA -0.332 3.838 4.170 -0.000 0.000 0.240 438 I C 2.621 178.815 176.117 0.127 0.000 1.054 438 I CA 0.960 62.366 61.300 0.177 0.000 1.311 438 I CB -0.465 37.581 38.000 0.077 0.000 1.024 438 I HN 0.135 nan 8.210 nan 0.000 0.402 439 L N 0.234 121.468 121.223 0.019 0.000 1.971 439 L HA -0.301 4.039 4.340 -0.000 0.000 0.215 439 L C 2.803 179.707 176.870 0.057 0.000 1.072 439 L CA 1.810 56.657 54.840 0.012 0.000 0.758 439 L CB -0.986 41.083 42.059 0.017 0.000 0.889 439 L HN 0.456 nan 8.230 nan 0.000 0.433 440 Q N 0.861 120.697 119.800 0.059 0.000 2.197 440 Q HA -0.248 4.092 4.340 -0.000 0.000 0.207 440 Q C 1.950 178.010 176.000 0.100 0.000 0.984 440 Q CA 2.091 57.933 55.803 0.065 0.000 0.869 440 Q CB -0.162 28.603 28.738 0.046 0.000 0.906 440 Q HN 0.532 nan 8.270 nan 0.000 0.426 441 A N 0.175 123.089 122.820 0.156 0.000 2.239 441 A HA 0.063 4.383 4.320 -0.000 0.000 0.209 441 A C 1.878 179.657 177.584 0.326 0.000 1.171 441 A CA 0.428 52.623 52.037 0.264 0.000 0.768 441 A CB -0.133 19.082 19.000 0.357 0.000 0.790 441 A HN 0.413 nan 8.150 nan 0.000 0.478 442 L N -2.087 119.219 121.223 0.138 0.000 2.433 442 L HA 0.070 4.410 4.340 -0.000 0.000 0.200 442 L C 1.303 178.214 176.870 0.067 0.000 1.059 442 L CA 0.528 55.373 54.840 0.008 0.000 0.835 442 L CB -0.440 41.492 42.059 -0.212 0.000 1.076 442 L HN 0.150 nan 8.230 nan 0.000 0.481 443 D N 0.424 120.876 120.400 0.087 0.000 2.411 443 D HA -0.124 4.516 4.640 -0.000 0.000 0.226 443 D C 1.638 177.978 176.300 0.067 0.000 0.988 443 D CA 0.831 54.878 54.000 0.079 0.000 0.938 443 D CB 0.088 40.928 40.800 0.067 0.000 0.883 443 D HN 0.230 nan 8.370 nan 0.000 0.525 444 S N -0.781 114.967 115.700 0.080 0.000 2.671 444 S HA 0.214 4.684 4.470 -0.000 0.000 0.220 444 S C 0.619 175.264 174.600 0.074 0.000 0.951 444 S CA -0.210 58.036 58.200 0.077 0.000 0.932 444 S CB 0.130 63.387 63.200 0.096 0.000 0.777 444 S HN 0.135 nan 8.310 nan 0.000 0.508 445 I N 0.000 120.610 120.570 0.067 0.000 2.984 445 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 445 I CA 0.000 61.335 61.300 0.058 0.000 1.566 445 I CB 0.000 38.033 38.000 0.056 0.000 1.214 445 I HN 0.000 nan 8.210 nan 0.000 0.494