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_G 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 0.000 175.779 175.900 -0.202 0.000 1.272 50 Y CA 0.000 58.029 58.100 -0.119 0.000 1.940 50 Y CB 0.000 38.398 38.460 -0.103 0.000 1.050 51 A N 0.884 123.442 122.820 -0.438 0.000 2.337 51 A HA 0.564 4.884 4.320 -0.000 0.000 0.329 51 A C 0.949 178.156 177.584 -0.628 0.000 1.146 51 A CA 0.161 51.683 52.037 -0.859 0.000 0.800 51 A CB 0.874 19.018 19.000 -1.427 0.000 1.220 51 A HN 0.762 nan 8.150 nan 0.000 0.472 52 S N 1.289 116.640 115.700 -0.581 0.000 2.402 52 S HA -0.142 4.328 4.470 -0.000 0.000 0.229 52 S C 1.323 175.809 174.600 -0.190 0.000 1.021 52 S CA 1.772 59.808 58.200 -0.272 0.000 0.974 52 S CB -0.728 62.391 63.200 -0.135 0.000 0.800 52 S HN 1.108 nan 8.310 nan 0.000 0.484 53 F N 0.709 120.626 119.950 -0.054 0.000 2.664 53 F HA 0.508 5.035 4.527 -0.000 0.000 0.296 53 F C 0.692 176.474 175.800 -0.030 0.000 1.125 53 F CA -0.868 57.105 58.000 -0.044 0.000 1.444 53 F CB -0.375 38.589 39.000 -0.061 0.000 1.114 53 F HN 0.057 nan 8.300 nan 0.000 0.576 54 L N 2.671 123.815 121.223 -0.132 0.000 2.260 54 L HA 0.304 4.644 4.340 -0.000 0.000 0.289 54 L C 0.032 176.901 176.870 -0.002 0.000 1.057 54 L CA -0.016 54.843 54.840 0.032 0.000 0.811 54 L CB 0.958 43.025 42.059 0.013 0.000 1.184 54 L HN 0.341 nan 8.230 nan 0.000 0.429 55 N N 1.054 119.776 118.700 0.037 0.000 2.631 55 N HA -0.039 4.701 4.740 -0.000 0.000 0.255 55 N C 0.566 176.086 175.510 0.016 0.000 1.037 55 N CA -0.041 53.019 53.050 0.017 0.000 0.919 55 N CB 0.479 38.977 38.487 0.017 0.000 1.708 55 N HN 0.496 nan 8.380 nan 0.000 0.530 56 S N 1.903 117.618 115.700 0.025 0.000 2.537 56 S HA -0.013 4.457 4.470 -0.000 0.000 0.286 56 S C 0.727 175.318 174.600 -0.015 0.000 1.299 56 S CA -0.185 58.022 58.200 0.013 0.000 1.067 56 S CB 0.731 63.948 63.200 0.029 0.000 0.864 56 S HN 0.022 nan 8.310 nan 0.000 0.494 57 D N 4.711 125.093 120.400 -0.029 0.000 2.154 57 D HA -0.109 4.531 4.640 -0.000 0.000 0.190 57 D C 2.100 178.314 176.300 -0.142 0.000 1.003 57 D CA 2.013 55.976 54.000 -0.061 0.000 0.849 57 D CB -1.048 39.724 40.800 -0.047 0.000 0.942 57 D HN 0.796 nan 8.370 nan 0.000 0.446 58 G N 0.124 108.792 108.800 -0.220 0.000 2.491 58 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.218 58 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.218 58 G C 1.865 176.467 174.900 -0.497 0.000 1.180 58 G CA 1.584 46.254 45.100 -0.717 0.000 0.774 58 G HN 0.293 nan 8.290 nan 0.000 0.562 59 S N -0.021 115.580 115.700 -0.166 0.000 2.374 59 S HA -0.158 4.312 4.470 -0.000 0.000 0.227 59 S C 2.481 177.125 174.600 0.073 0.000 1.037 59 S CA 1.329 59.545 58.200 0.026 0.000 1.024 59 S CB -0.371 62.886 63.200 0.095 0.000 0.861 59 S HN 0.219 nan 8.310 nan 0.000 0.456 60 V N 2.111 122.031 119.914 0.009 0.000 2.223 60 V HA -0.198 3.922 4.120 -0.000 0.000 0.244 60 V C 2.657 178.725 176.094 -0.044 0.000 1.045 60 V CA 1.694 64.007 62.300 0.021 0.000 1.000 60 V CB -1.370 30.440 31.823 -0.023 0.000 0.635 60 V HN 0.558 nan 8.190 nan 0.000 0.445 61 A N -0.751 121.999 122.820 -0.116 0.000 2.159 61 A HA -0.221 4.099 4.320 -0.000 0.000 0.222 61 A C 2.093 179.605 177.584 -0.120 0.000 1.163 61 A CA 2.129 54.089 52.037 -0.128 0.000 0.664 61 A CB -0.638 18.272 19.000 -0.150 0.000 0.803 61 A HN 0.607 nan 8.150 nan 0.000 0.470 62 I N -3.113 117.387 120.570 -0.115 0.000 2.729 62 I HA -0.018 4.152 4.170 -0.000 0.000 0.256 62 I C 1.745 177.707 176.117 -0.257 0.000 1.115 62 I CA 0.854 62.051 61.300 -0.171 0.000 1.446 62 I CB -0.033 37.873 38.000 -0.156 0.000 1.176 62 I HN 0.337 nan 8.210 nan 0.000 0.446 63 H N 0.278 119.372 119.070 0.039 0.000 2.652 63 H HA 0.415 4.971 4.556 -0.000 0.000 0.274 63 H C 0.689 176.089 175.328 0.119 0.000 1.021 63 H CA -0.143 55.970 56.048 0.109 0.000 1.187 63 H CB 0.336 30.211 29.762 0.189 0.000 1.505 63 H HN 0.151 nan 8.280 nan 0.000 0.530 64 A N 1.066 123.914 122.820 0.045 0.000 2.522 64 A HA 0.403 4.723 4.320 -0.000 0.000 0.256 64 A C 1.456 178.887 177.584 -0.255 0.000 1.086 64 A CA 0.657 52.532 52.037 -0.271 0.000 0.763 64 A CB -0.830 18.001 19.000 -0.282 0.000 1.024 64 A HN 0.672 nan 8.150 nan 0.000 0.502 65 G N 1.915 110.481 108.800 -0.389 0.000 2.221 65 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.265 65 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.265 65 G C 0.192 175.129 174.900 0.061 0.000 1.041 65 G CA 0.947 45.983 45.100 -0.107 0.000 0.807 65 G HN 0.891 nan 8.290 nan 0.000 0.502 66 E N -2.122 118.183 120.200 0.175 0.000 3.935 66 E HA 0.158 4.508 4.350 -0.000 0.000 0.244 66 E C 2.029 178.768 176.600 0.231 0.000 1.295 66 E CA -0.102 56.397 56.400 0.166 0.000 1.728 66 E CB -0.085 29.678 29.700 0.106 0.000 1.750 66 E HN 0.074 nan 8.360 nan 0.000 0.721 67 R N 1.707 122.401 120.500 0.323 0.000 2.190 67 R HA -0.197 4.143 4.340 -0.000 0.000 0.255 67 R C 1.998 178.417 176.300 0.198 0.000 1.143 67 R CA 1.830 58.115 56.100 0.307 0.000 0.965 67 R CB -0.852 29.648 30.300 0.333 0.000 0.889 67 R HN 0.214 nan 8.270 nan 0.000 0.448 68 L N -2.283 119.064 121.223 0.207 0.000 1.971 68 L HA 0.151 4.491 4.340 -0.000 0.000 0.208 68 L C 1.434 178.371 176.870 0.111 0.000 1.083 68 L CA 1.192 56.100 54.840 0.114 0.000 0.753 68 L CB -0.593 41.485 42.059 0.031 0.000 0.893 68 L HN 0.433 nan 8.230 nan 0.000 0.436 69 G N -2.122 106.760 108.800 0.137 0.000 2.725 69 G HA2 0.519 4.479 3.960 -0.000 0.000 0.288 69 G HA3 0.519 4.479 3.960 -0.000 0.000 0.288 69 G C -0.274 174.693 174.900 0.112 0.000 1.399 69 G CA -0.470 44.693 45.100 0.105 0.000 0.859 69 G HN 0.001 nan 8.290 nan 0.000 0.479 70 R N -1.185 119.368 120.500 0.088 0.000 2.582 70 R HA 0.271 4.611 4.340 -0.000 0.000 0.285 70 R C 1.416 177.763 176.300 0.078 0.000 0.940 70 R CA 0.710 56.861 56.100 0.084 0.000 1.072 70 R CB 0.859 31.206 30.300 0.079 0.000 1.527 70 R HN 1.335 nan 8.270 nan 0.000 0.538 71 G N 1.483 110.323 108.800 0.067 0.000 2.168 71 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.257 71 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.257 71 G C 0.355 175.295 174.900 0.066 0.000 0.997 71 G CA 0.542 45.678 45.100 0.060 0.000 0.708 71 G HN 0.369 nan 8.290 nan 0.000 0.520 72 I N 0.768 121.376 120.570 0.063 0.000 4.219 72 I HA 0.151 4.321 4.170 -0.000 0.000 0.329 72 I C 1.095 177.239 176.117 0.046 0.000 1.427 72 I CA 0.352 61.686 61.300 0.057 0.000 1.151 72 I CB 0.518 38.554 38.000 0.060 0.000 1.369 72 I HN 0.306 nan 8.210 nan 0.000 0.521 73 V N 2.370 122.311 119.914 0.045 0.000 3.972 73 V HA -0.230 3.890 4.120 -0.000 0.000 0.401 73 V C 0.102 176.217 176.094 0.035 0.000 1.430 73 V CA 1.306 63.630 62.300 0.039 0.000 1.803 73 V CB -2.117 29.725 31.823 0.033 0.000 1.686 73 V HN 0.711 nan 8.190 nan 0.000 0.457 74 T N 0.556 115.132 114.554 0.037 0.000 2.893 74 T HA 0.512 4.862 4.350 -0.000 0.000 0.337 74 T C -0.266 174.454 174.700 0.033 0.000 1.587 74 T CA -0.259 61.861 62.100 0.032 0.000 1.066 74 T CB 1.735 70.622 68.868 0.031 0.000 1.414 74 T HN 0.748 nan 8.240 nan 0.000 0.488 75 D N 0.168 120.584 120.400 0.027 0.000 2.325 75 D HA 0.405 5.045 4.640 -0.000 0.000 0.234 75 D C 0.750 177.068 176.300 0.030 0.000 1.122 75 D CA -0.381 53.635 54.000 0.027 0.000 0.850 75 D CB -0.329 40.484 40.800 0.021 0.000 0.921 75 D HN 0.849 nan 8.370 nan 0.000 0.513 76 A N 0.058 122.898 122.820 0.033 0.000 2.316 76 A HA 0.470 4.790 4.320 -0.000 0.000 0.284 76 A C 1.081 178.694 177.584 0.049 0.000 1.115 76 A CA -0.646 51.412 52.037 0.036 0.000 0.812 76 A CB 0.484 19.504 19.000 0.032 0.000 1.064 76 A HN 0.097 nan 8.150 nan 0.000 0.489 77 I N 0.791 121.392 120.570 0.051 0.000 2.193 77 I HA -0.084 4.086 4.170 -0.000 0.000 0.240 77 I C 1.941 178.098 176.117 0.067 0.000 1.084 77 I CA 1.821 63.157 61.300 0.061 0.000 1.365 77 I CB -0.256 37.777 38.000 0.055 0.000 1.064 77 I HN 0.824 nan 8.210 nan 0.000 0.410 78 T N -1.796 112.803 114.554 0.075 0.000 2.816 78 T HA 0.163 4.513 4.350 -0.000 0.000 0.282 78 T C 0.336 175.110 174.700 0.124 0.000 0.993 78 T CA -0.559 61.607 62.100 0.111 0.000 0.994 78 T CB 0.820 69.795 68.868 0.179 0.000 1.025 78 T HN -0.008 nan 8.240 nan 0.000 0.529 79 T N 3.994 118.655 114.554 0.178 0.000 2.794 79 T HA 0.422 4.772 4.350 -0.000 0.000 0.296 79 T C -2.219 172.578 174.700 0.162 0.000 0.949 79 T CA -0.839 61.355 62.100 0.158 0.000 1.101 79 T CB 0.693 69.649 68.868 0.147 0.000 0.905 79 T HN 0.590 nan 8.240 nan 0.000 0.516 80 P HA 0.213 nan 4.420 nan 0.000 0.275 80 P C -0.794 176.495 177.300 -0.019 0.000 1.227 80 P CA -0.400 62.698 63.100 -0.003 0.000 0.781 80 P CB 0.614 32.313 31.700 -0.003 0.000 0.906 81 V N 4.191 124.043 119.914 -0.104 0.000 2.389 81 V HA 0.071 4.191 4.120 -0.000 0.000 0.264 81 V C 0.634 176.678 176.094 -0.083 0.000 1.049 81 V CA -0.449 61.791 62.300 -0.100 0.000 0.932 81 V CB 1.036 32.740 31.823 -0.197 0.000 1.011 81 V HN 0.262 nan 8.190 nan 0.000 0.475 82 V N 5.603 125.478 119.914 -0.064 0.000 2.353 82 V HA 0.254 4.374 4.120 -0.000 0.000 0.264 82 V C 0.638 176.667 176.094 -0.107 0.000 1.049 82 V CA -0.434 61.818 62.300 -0.079 0.000 0.896 82 V CB 0.715 32.498 31.823 -0.067 0.000 1.025 82 V HN 0.807 nan 8.190 nan 0.000 0.475 83 N N 3.401 122.032 118.700 -0.116 0.000 3.229 83 N HA 0.160 4.900 4.740 -0.000 0.000 0.275 83 N C -0.028 175.378 175.510 -0.173 0.000 1.225 83 N CA 0.133 53.105 53.050 -0.131 0.000 1.119 83 N CB 1.144 39.565 38.487 -0.109 0.000 1.392 83 N HN 0.626 nan 8.380 nan 0.000 0.520 84 T N -1.016 113.391 114.554 -0.246 0.000 2.887 84 T HA 0.241 4.591 4.350 -0.000 0.000 0.288 84 T C 1.209 175.653 174.700 -0.427 0.000 1.021 84 T CA -0.543 61.347 62.100 -0.350 0.000 1.000 84 T CB 1.051 69.618 68.868 -0.501 0.000 1.034 84 T HN 0.271 nan 8.240 nan 0.000 0.467 85 S N 2.205 117.655 115.700 -0.418 0.000 2.524 85 S HA 0.617 5.087 4.470 -0.000 0.000 0.216 85 S C 0.594 174.769 174.600 -0.708 0.000 0.987 85 S CA 0.291 58.210 58.200 -0.468 0.000 0.909 85 S CB 0.001 63.009 63.200 -0.319 0.000 0.781 85 S HN 1.066 nan 8.310 nan 0.000 0.521 86 A N -0.212 122.188 122.820 -0.700 0.000 2.536 86 A HA 0.712 5.032 4.320 -0.000 0.000 0.293 86 A C -2.221 174.890 177.584 -0.788 0.000 1.119 86 A CA -0.935 50.715 52.037 -0.645 0.000 0.654 86 A CB 0.408 19.241 19.000 -0.279 0.000 1.291 86 A HN 0.350 nan 8.150 nan 0.000 0.439 87 Y N -0.274 119.959 120.300 -0.112 0.000 2.442 87 Y HA 0.580 5.130 4.550 -0.000 0.000 0.344 87 Y C -0.011 175.748 175.900 -0.235 0.000 0.976 87 Y CA -0.756 57.230 58.100 -0.190 0.000 1.040 87 Y CB 1.501 39.787 38.460 -0.290 0.000 1.228 87 Y HN 0.791 nan 8.280 nan 0.000 0.451 88 F N 0.310 120.159 119.950 -0.169 0.000 2.364 88 F HA 0.897 5.424 4.527 -0.000 0.000 0.316 88 F C -1.426 174.094 175.800 -0.466 0.000 1.133 88 F CA -1.578 56.337 58.000 -0.143 0.000 1.051 88 F CB 0.737 39.722 39.000 -0.025 0.000 1.342 88 F HN 0.168 nan 8.300 nan 0.000 0.507 89 F N 0.285 120.365 119.950 0.217 0.000 2.565 89 F HA 0.387 4.914 4.527 -0.000 0.000 0.313 89 F C 0.898 176.867 175.800 0.281 0.000 1.091 89 F CA -0.976 57.071 58.000 0.079 0.000 0.915 89 F CB 1.541 40.579 39.000 0.064 0.000 1.208 89 F HN 0.455 nan 8.300 nan 0.000 0.453 90 N N 1.431 120.336 118.700 0.342 0.000 2.188 90 N HA -0.101 4.639 4.740 -0.000 0.000 0.184 90 N C -0.305 175.341 175.510 0.228 0.000 1.018 90 N CA 1.185 54.416 53.050 0.301 0.000 0.858 90 N CB 0.073 38.681 38.487 0.201 0.000 0.989 90 N HN 0.643 nan 8.380 nan 0.000 0.426 91 K N -2.518 118.011 120.400 0.214 0.000 2.568 91 K HA 0.354 4.674 4.320 -0.000 0.000 0.273 91 K C 0.330 177.001 176.600 0.118 0.000 0.951 91 K CA -0.622 55.752 56.287 0.145 0.000 0.854 91 K CB 0.773 33.335 32.500 0.103 0.000 1.424 91 K HN -0.324 nan 8.250 nan 0.000 0.427 92 T N -0.230 114.365 114.554 0.068 0.000 2.685 92 T HA -0.311 4.039 4.350 -0.000 0.000 0.268 92 T C 1.957 176.665 174.700 0.013 0.000 1.034 92 T CA 2.331 64.440 62.100 0.015 0.000 1.149 92 T CB -0.562 68.311 68.868 0.009 0.000 0.860 92 T HN 0.777 nan 8.240 nan 0.000 0.449 93 S N 1.769 117.491 115.700 0.037 0.000 2.392 93 S HA -0.270 4.200 4.470 -0.000 0.000 0.232 93 S C 1.943 176.576 174.600 0.055 0.000 1.041 93 S CA 1.700 59.923 58.200 0.038 0.000 1.026 93 S CB -0.507 62.719 63.200 0.043 0.000 0.845 93 S HN 0.654 nan 8.310 nan 0.000 0.465 94 E N 0.467 120.721 120.200 0.091 0.000 2.046 94 E HA -0.036 4.314 4.350 -0.000 0.000 0.190 94 E C 2.109 178.805 176.600 0.160 0.000 0.982 94 E CA 1.101 57.590 56.400 0.148 0.000 0.800 94 E CB -0.329 29.496 29.700 0.209 0.000 0.756 94 E HN 0.483 nan 8.360 nan 0.000 0.449 95 L N 1.348 122.580 121.223 0.015 0.000 2.081 95 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 95 L C 1.965 178.787 176.870 -0.080 0.000 1.080 95 L CA 1.565 56.196 54.840 -0.348 0.000 0.754 95 L CB -0.312 41.355 42.059 -0.653 0.000 0.893 95 L HN 0.138 nan 8.230 nan 0.000 0.433 96 I N -0.612 119.938 120.570 -0.034 0.000 2.179 96 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 96 I C 2.122 178.249 176.117 0.016 0.000 1.088 96 I CA 1.429 62.719 61.300 -0.015 0.000 1.357 96 I CB -0.430 37.563 38.000 -0.011 0.000 1.051 96 I HN 0.274 nan 8.210 nan 0.000 0.409 97 D N 0.540 120.974 120.400 0.057 0.000 2.106 97 D HA -0.265 4.375 4.640 -0.000 0.000 0.191 97 D C 1.887 178.241 176.300 0.091 0.000 0.997 97 D CA 1.496 55.537 54.000 0.068 0.000 0.834 97 D CB -0.445 40.411 40.800 0.094 0.000 0.956 97 D HN 0.297 nan 8.370 nan 0.000 0.448 98 F N 1.753 121.727 119.950 0.040 0.000 2.069 98 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 98 F C 1.943 177.758 175.800 0.024 0.000 1.113 98 F CA 1.359 59.398 58.000 0.064 0.000 1.214 98 F CB -0.071 39.050 39.000 0.201 0.000 0.978 98 F HN -0.238 nan 8.300 nan 0.000 0.474 99 K N 0.572 120.829 120.400 -0.238 0.000 2.211 99 K HA -0.139 4.181 4.320 -0.000 0.000 0.204 99 K C 1.556 177.990 176.600 -0.276 0.000 1.047 99 K CA 1.206 57.280 56.287 -0.355 0.000 0.935 99 K CB -0.412 32.020 32.500 -0.112 0.000 0.728 99 K HN 0.501 nan 8.250 nan 0.000 0.452 100 E N 0.621 120.717 120.200 -0.174 0.000 2.465 100 E HA -0.012 4.338 4.350 -0.000 0.000 0.191 100 E C -0.473 176.050 176.600 -0.128 0.000 1.053 100 E CA -0.091 56.237 56.400 -0.121 0.000 0.869 100 E CB 0.263 29.926 29.700 -0.063 0.000 0.977 100 E HN -0.044 nan 8.360 nan 0.000 0.483 101 K N 0.229 120.510 120.400 -0.199 0.000 3.239 101 K HA -0.201 4.119 4.320 -0.000 0.000 0.270 101 K C 0.541 177.101 176.600 -0.067 0.000 1.049 101 K CA 0.351 56.543 56.287 -0.159 0.000 0.769 101 K CB -1.195 31.223 32.500 -0.137 0.000 1.305 101 K HN 0.105 nan 8.250 nan 0.000 0.469 102 R N -0.966 119.519 120.500 -0.024 0.000 2.469 102 R HA 0.203 4.543 4.340 -0.000 0.000 0.250 102 R C 0.644 176.973 176.300 0.049 0.000 0.909 102 R CA -0.164 55.942 56.100 0.010 0.000 1.050 102 R CB 0.762 31.070 30.300 0.013 0.000 1.256 102 R HN 0.209 nan 8.270 nan 0.000 0.550 103 R N -0.129 120.433 120.500 0.103 0.000 2.888 103 R HA 0.638 4.978 4.340 -0.000 0.000 0.264 103 R C -1.770 174.652 176.300 0.203 0.000 1.045 103 R CA -0.525 55.663 56.100 0.146 0.000 0.962 103 R CB 2.013 32.433 30.300 0.200 0.000 1.210 103 R HN 0.019 nan 8.270 nan 0.000 0.479 104 A N 0.997 123.883 122.820 0.109 0.000 2.330 104 A HA 0.694 5.014 4.320 -0.000 0.000 0.327 104 A C -1.050 176.457 177.584 -0.128 0.000 1.155 104 A CA -0.372 51.683 52.037 0.030 0.000 0.803 104 A CB 1.617 20.573 19.000 -0.073 0.000 1.208 104 A HN 0.570 nan 8.150 nan 0.000 0.477 105 S N 0.413 115.955 115.700 -0.262 0.000 2.614 105 S HA 0.456 4.926 4.470 -0.000 0.000 0.280 105 S C -0.527 173.718 174.600 -0.591 0.000 1.111 105 S CA -0.517 57.332 58.200 -0.585 0.000 0.847 105 S CB 0.145 62.858 63.200 -0.812 0.000 1.079 105 S HN 0.583 nan 8.310 nan 0.000 0.452 106 F N 1.803 121.427 119.950 -0.544 0.000 2.664 106 F HA 0.312 4.839 4.527 -0.000 0.000 0.296 106 F C 1.974 177.738 175.800 -0.059 0.000 1.125 106 F CA 0.801 58.606 58.000 -0.324 0.000 1.444 106 F CB 0.023 38.635 39.000 -0.646 0.000 1.114 106 F HN 0.919 nan 8.300 nan 0.000 0.576 107 E N -0.783 119.391 120.200 -0.043 0.000 4.234 107 E HA -0.385 3.965 4.350 -0.000 0.000 0.187 107 E C -0.347 176.523 176.600 0.450 0.000 1.237 107 E CA 1.612 58.148 56.400 0.226 0.000 2.362 107 E CB -1.185 28.836 29.700 0.534 0.000 1.813 107 E HN 0.355 nan 8.360 nan 0.000 0.402 108 Y N -0.448 119.964 120.300 0.186 0.000 2.536 108 Y HA 0.538 5.088 4.550 -0.000 0.000 0.347 108 Y C 1.016 176.944 175.900 0.046 0.000 1.000 108 Y CA 0.229 58.267 58.100 -0.104 0.000 1.051 108 Y CB 1.929 39.910 38.460 -0.800 0.000 1.259 108 Y HN 0.166 nan 8.280 nan 0.000 0.468 109 G N 2.381 110.905 108.800 -0.460 0.000 2.462 109 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.220 109 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.220 109 G C 1.431 176.306 174.900 -0.041 0.000 1.121 109 G CA 0.699 45.670 45.100 -0.216 0.000 0.758 109 G HN 0.634 nan 8.290 nan 0.000 0.559 110 R N -0.906 119.585 120.500 -0.016 0.000 2.236 110 R HA 0.029 4.369 4.340 -0.000 0.000 0.208 110 R C 0.971 177.475 176.300 0.340 0.000 1.036 110 R CA 0.383 56.569 56.100 0.143 0.000 1.001 110 R CB -0.035 30.365 30.300 0.166 0.000 0.896 110 R HN 0.437 nan 8.270 nan 0.000 0.464 111 Y N -0.750 119.663 120.300 0.188 0.000 2.461 111 Y HA 0.415 4.965 4.550 -0.000 0.000 0.277 111 Y C 0.928 177.063 175.900 0.392 0.000 1.182 111 Y CA -0.071 58.053 58.100 0.040 0.000 1.276 111 Y CB 0.413 38.787 38.460 -0.143 0.000 1.087 111 Y HN 0.169 nan 8.280 nan 0.000 0.519 112 G N 0.269 109.354 108.800 0.475 0.000 2.361 112 G HA2 0.146 4.106 3.960 -0.000 0.000 0.331 112 G HA3 0.146 4.106 3.960 -0.000 0.000 0.331 112 G C -1.874 173.007 174.900 -0.032 0.000 1.324 112 G CA -0.985 44.374 45.100 0.432 0.000 0.984 112 G HN 0.124 nan 8.290 nan 0.000 0.586 113 N N 0.080 118.573 118.700 -0.344 0.000 2.647 113 N HA 0.383 5.123 4.740 -0.000 0.000 0.259 113 N C -2.094 173.104 175.510 -0.520 0.000 1.098 113 N CA -0.922 51.753 53.050 -0.625 0.000 0.984 113 N CB 2.850 41.228 38.487 -0.181 0.000 1.683 113 N HN 0.190 nan 8.380 nan 0.000 0.501 114 P HA -0.118 nan 4.420 nan 0.000 0.216 114 P C 1.256 178.553 177.300 -0.005 0.000 1.153 114 P CA 1.572 64.616 63.100 -0.093 0.000 0.858 114 P CB 0.242 31.914 31.700 -0.047 0.000 0.789 115 T N -1.057 113.475 114.554 -0.036 0.000 2.867 115 T HA -0.065 4.285 4.350 -0.000 0.000 0.268 115 T C 1.768 176.484 174.700 0.026 0.000 1.057 115 T CA 1.862 63.973 62.100 0.018 0.000 1.136 115 T CB -0.651 68.228 68.868 0.019 0.000 0.874 115 T HN 0.165 nan 8.240 nan 0.000 0.466 116 T N 1.784 116.342 114.554 0.007 0.000 2.770 116 T HA -0.074 4.276 4.350 -0.000 0.000 0.258 116 T C 2.148 176.876 174.700 0.047 0.000 1.039 116 T CA 1.494 63.610 62.100 0.026 0.000 1.143 116 T CB -0.605 68.282 68.868 0.033 0.000 0.866 116 T HN 0.416 nan 8.240 nan 0.000 0.428 117 V N 1.116 121.085 119.914 0.091 0.000 2.428 117 V HA -0.194 3.926 4.120 -0.000 0.000 0.255 117 V C 2.287 178.415 176.094 0.056 0.000 1.080 117 V CA 1.631 63.998 62.300 0.112 0.000 1.083 117 V CB -1.658 30.285 31.823 0.200 0.000 0.665 117 V HN 0.313 nan 8.190 nan 0.000 0.461 118 V N 0.373 120.315 119.914 0.046 0.000 2.214 118 V HA -0.251 3.869 4.120 -0.000 0.000 0.245 118 V C 2.551 178.634 176.094 -0.019 0.000 1.047 118 V CA 2.491 64.801 62.300 0.016 0.000 0.998 118 V CB -0.939 30.898 31.823 0.023 0.000 0.633 118 V HN 0.609 nan 8.190 nan 0.000 0.446 119 L N 0.091 121.301 121.223 -0.022 0.000 2.137 119 L HA -0.230 4.110 4.340 -0.000 0.000 0.213 119 L C 2.264 179.107 176.870 -0.044 0.000 1.085 119 L CA 2.057 56.869 54.840 -0.046 0.000 0.760 119 L CB -0.827 41.207 42.059 -0.043 0.000 0.893 119 L HN 0.434 nan 8.230 nan 0.000 0.434 120 E N -0.527 119.661 120.200 -0.020 0.000 2.017 120 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 120 E C 2.051 178.628 176.600 -0.039 0.000 0.997 120 E CA 1.656 58.044 56.400 -0.019 0.000 0.804 120 E CB -0.129 29.578 29.700 0.012 0.000 0.757 120 E HN 0.632 nan 8.360 nan 0.000 0.448 121 E N 0.576 120.751 120.200 -0.042 0.000 2.118 121 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 121 E C 2.098 178.617 176.600 -0.135 0.000 0.992 121 E CA 0.800 57.153 56.400 -0.079 0.000 0.804 121 E CB -0.065 29.591 29.700 -0.074 0.000 0.741 121 E HN 0.115 nan 8.360 nan 0.000 0.458 122 K N 0.967 121.290 120.400 -0.128 0.000 2.001 122 K HA -0.181 4.139 4.320 -0.000 0.000 0.214 122 K C 2.193 178.713 176.600 -0.133 0.000 1.050 122 K CA 1.375 57.570 56.287 -0.153 0.000 0.934 122 K CB -0.158 32.271 32.500 -0.118 0.000 0.718 122 K HN 0.060 nan 8.250 nan 0.000 0.443 123 I N 0.613 121.122 120.570 -0.101 0.000 2.208 123 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 123 I C 2.356 178.427 176.117 -0.076 0.000 1.097 123 I CA 1.080 62.326 61.300 -0.090 0.000 1.363 123 I CB -0.307 37.650 38.000 -0.072 0.000 1.051 123 I HN 0.204 nan 8.210 nan 0.000 0.413 124 S N 0.648 116.305 115.700 -0.071 0.000 2.372 124 S HA -0.275 4.195 4.470 -0.000 0.000 0.227 124 S C 2.225 176.783 174.600 -0.071 0.000 1.044 124 S CA 1.688 59.853 58.200 -0.058 0.000 1.050 124 S CB -0.398 62.767 63.200 -0.057 0.000 0.901 124 S HN 0.583 nan 8.310 nan 0.000 0.447 125 A N 1.302 124.051 122.820 -0.119 0.000 1.858 125 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 125 A C 2.137 179.669 177.584 -0.087 0.000 1.190 125 A CA 1.228 53.187 52.037 -0.130 0.000 0.617 125 A CB -0.837 18.013 19.000 -0.250 0.000 0.827 125 A HN 0.436 nan 8.150 nan 0.000 0.443 126 L N -0.498 120.670 121.223 -0.092 0.000 1.944 126 L HA -0.208 4.132 4.340 -0.000 0.000 0.218 126 L C 2.578 179.421 176.870 -0.045 0.000 1.075 126 L CA 1.835 56.632 54.840 -0.073 0.000 0.767 126 L CB -0.693 41.312 42.059 -0.090 0.000 0.890 126 L HN 0.414 nan 8.230 nan 0.000 0.434 127 E N 0.081 120.262 120.200 -0.032 0.000 2.401 127 E HA -0.109 4.241 4.350 -0.000 0.000 0.199 127 E C 1.154 177.755 176.600 0.000 0.000 1.023 127 E CA 0.807 57.211 56.400 0.006 0.000 0.859 127 E CB -0.325 29.401 29.700 0.044 0.000 0.780 127 E HN 0.633 nan 8.360 nan 0.000 0.523 128 G N 1.159 109.949 108.800 -0.017 0.000 2.314 128 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.292 128 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.292 128 G C 0.260 175.156 174.900 -0.007 0.000 1.059 128 G CA 0.446 45.537 45.100 -0.014 0.000 0.982 128 G HN 0.507 nan 8.290 nan 0.000 0.505 129 A N -1.099 121.715 122.820 -0.009 0.000 2.284 129 A HA 0.887 5.207 4.320 -0.000 0.000 0.317 129 A C 1.030 178.609 177.584 -0.008 0.000 1.120 129 A CA 0.539 52.574 52.037 -0.003 0.000 0.900 129 A CB 0.859 19.860 19.000 0.003 0.000 1.319 129 A HN 0.353 nan 8.150 nan 0.000 0.494 130 E N -0.868 119.329 120.200 -0.004 0.000 2.122 130 E HA 0.078 4.428 4.350 -0.000 0.000 0.190 130 E C 0.331 176.926 176.600 -0.008 0.000 0.977 130 E CA 1.040 57.437 56.400 -0.005 0.000 0.820 130 E CB 0.173 29.872 29.700 -0.003 0.000 0.770 130 E HN 0.627 nan 8.360 nan 0.000 0.462 131 S N -1.261 114.434 115.700 -0.009 0.000 2.552 131 S HA 0.376 4.846 4.470 -0.000 0.000 0.272 131 S C -1.132 173.460 174.600 -0.013 0.000 1.150 131 S CA -0.861 57.332 58.200 -0.011 0.000 0.849 131 S CB 1.972 65.166 63.200 -0.009 0.000 1.113 131 S HN -0.042 nan 8.310 nan 0.000 0.458 132 T N 2.706 117.250 114.554 -0.016 0.000 2.906 132 T HA 0.716 5.066 4.350 -0.000 0.000 0.295 132 T C -1.389 173.293 174.700 -0.030 0.000 1.061 132 T CA -0.479 61.609 62.100 -0.020 0.000 1.000 132 T CB 1.426 70.282 68.868 -0.020 0.000 1.103 132 T HN 0.756 nan 8.240 nan 0.000 0.486 133 L N 2.293 123.485 121.223 -0.051 0.000 2.341 133 L HA 0.832 5.172 4.340 -0.000 0.000 0.267 133 L C -1.924 174.883 176.870 -0.105 0.000 1.009 133 L CA -0.737 54.047 54.840 -0.092 0.000 0.819 133 L CB 1.531 43.503 42.059 -0.145 0.000 1.323 133 L HN 0.599 nan 8.230 nan 0.000 0.425 134 L N 4.295 125.442 121.223 -0.126 0.000 2.381 134 L HA 0.556 4.896 4.340 -0.000 0.000 0.274 134 L C -0.394 176.389 176.870 -0.145 0.000 0.988 134 L CA -0.134 54.645 54.840 -0.101 0.000 0.824 134 L CB 1.887 43.921 42.059 -0.042 0.000 1.263 134 L HN 0.719 nan 8.230 nan 0.000 0.410 135 M N 1.181 120.707 119.600 -0.123 0.000 2.686 135 M HA 0.521 5.001 4.480 -0.000 0.000 0.262 135 M C 1.040 177.339 176.300 -0.001 0.000 1.139 135 M CA 0.053 55.312 55.300 -0.068 0.000 0.928 135 M CB 1.123 33.678 32.600 -0.076 0.000 1.482 135 M HN 0.551 nan 8.290 nan 0.000 0.545 136 A N -0.429 122.410 122.820 0.032 0.000 2.218 136 A HA 0.411 4.731 4.320 -0.000 0.000 0.209 136 A C 0.260 177.831 177.584 -0.022 0.000 1.168 136 A CA 0.941 52.986 52.037 0.014 0.000 0.804 136 A CB -0.385 18.633 19.000 0.030 0.000 0.834 136 A HN 0.758 nan 8.150 nan 0.000 0.482 137 S N -4.114 111.562 115.700 -0.041 0.000 2.614 137 S HA 0.424 4.894 4.470 -0.000 0.000 0.280 137 S C 0.882 175.428 174.600 -0.090 0.000 1.111 137 S CA 0.304 58.462 58.200 -0.069 0.000 0.847 137 S CB 0.328 63.489 63.200 -0.064 0.000 1.079 137 S HN 0.945 nan 8.310 nan 0.000 0.452 138 G N 1.988 110.718 108.800 -0.118 0.000 2.529 138 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.219 138 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.219 138 G C 1.358 176.174 174.900 -0.140 0.000 1.177 138 G CA 1.584 46.603 45.100 -0.135 0.000 0.773 138 G HN 0.635 nan 8.290 nan 0.000 0.573 139 M N 0.262 119.781 119.600 -0.136 0.000 2.088 139 M HA -0.132 4.348 4.480 -0.000 0.000 0.256 139 M C 2.709 178.901 176.300 -0.180 0.000 1.071 139 M CA 0.926 56.146 55.300 -0.133 0.000 1.097 139 M CB -1.671 30.884 32.600 -0.076 0.000 1.315 139 M HN 0.395 nan 8.290 nan 0.000 0.406 140 C N -0.205 119.017 119.300 -0.131 0.000 2.386 140 C HA -0.196 4.264 4.460 -0.000 0.000 0.279 140 C C 2.834 177.737 174.990 -0.144 0.000 1.208 140 C CA 1.537 60.485 59.018 -0.117 0.000 1.747 140 C CB -1.407 26.306 27.740 -0.046 0.000 2.046 140 C HN 0.661 nan 8.230 nan 0.000 0.453 141 A N 1.041 123.786 122.820 -0.125 0.000 1.870 141 A HA -0.295 4.025 4.320 -0.000 0.000 0.219 141 A C 2.325 179.806 177.584 -0.172 0.000 1.286 141 A CA 3.971 55.930 52.037 -0.130 0.000 0.682 141 A CB -1.563 17.373 19.000 -0.107 0.000 0.844 141 A HN 0.905 nan 8.150 nan 0.000 0.460 142 S N -1.246 114.334 115.700 -0.199 0.000 2.369 142 S HA -0.254 4.216 4.470 -0.000 0.000 0.225 142 S C 1.957 176.318 174.600 -0.398 0.000 1.043 142 S CA 2.157 60.179 58.200 -0.296 0.000 1.074 142 S CB -1.535 61.498 63.200 -0.277 0.000 0.962 142 S HN 0.625 nan 8.310 nan 0.000 0.433 143 T N 2.085 116.334 114.554 -0.509 0.000 2.624 143 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 143 T C 1.845 176.286 174.700 -0.432 0.000 1.041 143 T CA 1.866 63.453 62.100 -0.856 0.000 1.159 143 T CB -0.727 67.655 68.868 -0.811 0.000 0.863 143 T HN 0.283 nan 8.240 nan 0.000 0.434 144 V N 2.126 121.899 119.914 -0.235 0.000 2.223 144 V HA -0.220 3.900 4.120 -0.000 0.000 0.244 144 V C 2.515 178.564 176.094 -0.075 0.000 1.045 144 V CA 2.307 64.553 62.300 -0.090 0.000 1.000 144 V CB -0.752 31.051 31.823 -0.033 0.000 0.635 144 V HN 0.552 nan 8.190 nan 0.000 0.445 145 M N -0.626 118.909 119.600 -0.108 0.000 2.146 145 M HA -0.312 4.168 4.480 -0.000 0.000 0.251 145 M C 2.113 178.366 176.300 -0.078 0.000 1.083 145 M CA 2.254 57.496 55.300 -0.096 0.000 1.076 145 M CB -0.490 32.032 32.600 -0.130 0.000 1.332 145 M HN 0.322 nan 8.290 nan 0.000 0.400 146 L N 0.112 121.276 121.223 -0.099 0.000 1.948 146 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 146 L C 2.430 179.327 176.870 0.046 0.000 1.074 146 L CA 1.448 56.275 54.840 -0.022 0.000 0.753 146 L CB -0.796 41.316 42.059 0.088 0.000 0.888 146 L HN 0.349 nan 8.230 nan 0.000 0.432 147 L N -0.352 120.935 121.223 0.106 0.000 2.263 147 L HA -0.216 4.124 4.340 -0.000 0.000 0.216 147 L C 2.632 179.532 176.870 0.048 0.000 1.111 147 L CA 1.189 56.087 54.840 0.097 0.000 0.773 147 L CB -0.905 41.234 42.059 0.133 0.000 0.906 147 L HN 0.266 nan 8.230 nan 0.000 0.439 148 A N -0.132 122.704 122.820 0.027 0.000 1.898 148 A HA 0.036 4.356 4.320 -0.000 0.000 0.214 148 A C 2.181 179.773 177.584 0.013 0.000 1.183 148 A CA 1.192 53.239 52.037 0.016 0.000 0.622 148 A CB -0.350 18.651 19.000 0.002 0.000 0.824 148 A HN 0.360 nan 8.150 nan 0.000 0.444 149 L N -0.678 120.550 121.223 0.008 0.000 2.269 149 L HA 0.119 4.459 4.340 -0.000 0.000 0.200 149 L C 0.357 177.240 176.870 0.021 0.000 1.069 149 L CA -0.028 54.820 54.840 0.013 0.000 0.804 149 L CB -0.382 41.683 42.059 0.010 0.000 0.987 149 L HN 0.005 nan 8.230 nan 0.000 0.468 150 V N 2.527 122.453 119.914 0.021 0.000 2.446 150 V HA 0.100 4.220 4.120 -0.000 0.000 0.276 150 V C -1.833 174.278 176.094 0.028 0.000 1.030 150 V CA -1.073 61.243 62.300 0.027 0.000 1.033 150 V CB -0.025 31.811 31.823 0.022 0.000 0.993 150 V HN 0.067 nan 8.190 nan 0.000 0.477 151 P HA 0.364 nan 4.420 nan 0.000 0.279 151 P C -0.442 176.874 177.300 0.026 0.000 1.282 151 P CA -0.543 62.573 63.100 0.027 0.000 0.788 151 P CB 0.560 32.277 31.700 0.029 0.000 1.139 152 A N -0.014 122.819 122.820 0.021 0.000 2.462 152 A HA 0.449 4.769 4.320 -0.000 0.000 0.243 152 A C 1.441 179.038 177.584 0.022 0.000 1.076 152 A CA 0.516 52.563 52.037 0.017 0.000 0.773 152 A CB -1.516 17.491 19.000 0.012 0.000 1.010 152 A HN 0.863 nan 8.150 nan 0.000 0.493 153 G N 1.474 110.287 108.800 0.022 0.000 2.196 153 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.268 153 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.268 153 G C 1.009 175.939 174.900 0.050 0.000 0.975 153 G CA 1.009 46.127 45.100 0.029 0.000 0.648 153 G HN 1.896 nan 8.290 nan 0.000 0.538 154 G N -1.062 107.772 108.800 0.058 0.000 2.683 154 G HA2 0.478 4.438 3.960 -0.000 0.000 0.260 154 G HA3 0.478 4.438 3.960 -0.000 0.000 0.260 154 G C -0.286 174.706 174.900 0.154 0.000 1.238 154 G CA 0.387 45.539 45.100 0.087 0.000 0.934 154 G HN 0.812 nan 8.290 nan 0.000 0.534 155 H N -1.194 117.896 119.070 0.033 0.000 2.690 155 H HA 0.644 5.200 4.556 -0.000 0.000 0.368 155 H C -0.653 174.713 175.328 0.063 0.000 1.150 155 H CA -0.980 55.094 56.048 0.043 0.000 1.174 155 H CB 1.633 31.420 29.762 0.041 0.000 1.684 155 H HN 0.496 nan 8.280 nan 0.000 0.538 156 I N 3.541 123.845 120.570 -0.443 0.000 2.865 156 I HA 0.611 4.781 4.170 -0.000 0.000 0.302 156 I C -1.732 174.215 176.117 -0.282 0.000 1.140 156 I CA -0.903 60.264 61.300 -0.221 0.000 1.021 156 I CB 2.174 40.138 38.000 -0.060 0.000 1.233 156 I HN 0.378 nan 8.210 nan 0.000 0.427 157 V N 4.485 124.411 119.914 0.019 0.000 2.555 157 V HA 0.687 4.807 4.120 -0.000 0.000 0.302 157 V C -0.044 176.268 176.094 0.363 0.000 1.038 157 V CA -0.324 62.084 62.300 0.180 0.000 0.887 157 V CB 1.616 33.592 31.823 0.256 0.000 0.991 157 V HN 0.898 nan 8.190 nan 0.000 0.434 158 T N 1.696 116.418 114.554 0.280 0.000 2.894 158 T HA 0.548 4.898 4.350 -0.000 0.000 0.309 158 T C -0.129 174.701 174.700 0.217 0.000 1.208 158 T CA 0.068 62.289 62.100 0.202 0.000 1.016 158 T CB 1.947 70.922 68.868 0.179 0.000 1.192 158 T HN 0.978 nan 8.240 nan 0.000 0.491 159 T N 0.700 115.343 114.554 0.149 0.000 2.813 159 T HA 0.271 4.621 4.350 -0.000 0.000 0.297 159 T C 1.861 176.634 174.700 0.121 0.000 1.036 159 T CA 0.400 62.590 62.100 0.149 0.000 1.044 159 T CB 0.593 69.522 68.868 0.103 0.000 0.993 159 T HN 0.945 nan 8.240 nan 0.000 0.535 160 T N -1.190 113.441 114.554 0.129 0.000 2.737 160 T HA -0.047 4.303 4.350 -0.000 0.000 0.265 160 T C 0.475 175.241 174.700 0.110 0.000 1.038 160 T CA 0.807 62.987 62.100 0.135 0.000 1.144 160 T CB -0.812 68.152 68.868 0.160 0.000 0.866 160 T HN 0.620 nan 8.240 nan 0.000 0.434 161 D N 1.324 121.796 120.400 0.120 0.000 2.349 161 D HA 0.421 5.061 4.640 -0.000 0.000 0.266 161 D C -0.701 175.647 176.300 0.080 0.000 1.293 161 D CA 0.028 54.094 54.000 0.110 0.000 0.926 161 D CB 0.075 40.964 40.800 0.149 0.000 1.090 161 D HN 0.392 nan 8.370 nan 0.000 0.502 162 C N 2.632 121.973 119.300 0.068 0.000 3.236 162 C HA 0.344 4.804 4.460 -0.000 0.000 0.312 162 C C -0.914 174.168 174.990 0.153 0.000 1.374 162 C CA -0.957 58.128 59.018 0.112 0.000 1.455 162 C CB 1.109 28.917 27.740 0.112 0.000 1.834 162 C HN 0.571 nan 8.230 nan 0.000 0.460 163 Y N 2.508 122.854 120.300 0.077 0.000 2.537 163 Y HA 0.289 4.839 4.550 -0.000 0.000 0.339 163 Y C 1.513 177.432 175.900 0.031 0.000 1.066 163 Y CA 0.341 58.482 58.100 0.070 0.000 1.357 163 Y CB 0.272 38.776 38.460 0.074 0.000 1.175 163 Y HN 0.750 nan 8.280 nan 0.000 0.525 164 R N 3.640 123.914 120.500 -0.376 0.000 2.261 164 R HA -0.344 3.996 4.340 -0.000 0.000 0.241 164 R C 1.768 177.923 176.300 -0.242 0.000 1.113 164 R CA 2.745 58.618 56.100 -0.378 0.000 0.908 164 R CB -0.350 29.589 30.300 -0.602 0.000 0.938 164 R HN 0.729 nan 8.270 nan 0.000 0.427 165 K N -0.885 119.345 120.400 -0.284 0.000 2.001 165 K HA -0.087 4.233 4.320 -0.000 0.000 0.214 165 K C 2.174 178.833 176.600 0.098 0.000 1.050 165 K CA 2.427 58.690 56.287 -0.040 0.000 0.934 165 K CB -0.989 31.547 32.500 0.060 0.000 0.718 165 K HN 0.392 nan 8.250 nan 0.000 0.443 166 T N 0.515 115.196 114.554 0.210 0.000 2.714 166 T HA -0.249 4.101 4.350 -0.000 0.000 0.268 166 T C 1.893 176.712 174.700 0.198 0.000 1.036 166 T CA 1.905 64.134 62.100 0.215 0.000 1.148 166 T CB -0.239 68.805 68.868 0.294 0.000 0.856 166 T HN 0.215 nan 8.240 nan 0.000 0.462 167 R N 0.396 120.973 120.500 0.128 0.000 2.096 167 R HA -0.047 4.293 4.340 -0.000 0.000 0.229 167 R C 2.398 178.751 176.300 0.088 0.000 1.134 167 R CA 1.697 57.848 56.100 0.085 0.000 0.917 167 R CB -0.623 29.674 30.300 -0.005 0.000 0.832 167 R HN 0.391 nan 8.270 nan 0.000 0.430 168 I N -0.002 120.604 120.570 0.060 0.000 2.113 168 I HA -0.389 3.781 4.170 -0.000 0.000 0.242 168 I C 2.216 178.386 176.117 0.088 0.000 1.057 168 I CA 1.808 63.142 61.300 0.057 0.000 1.314 168 I CB -0.552 37.472 38.000 0.040 0.000 1.022 168 I HN 0.228 nan 8.210 nan 0.000 0.408 169 F N 1.664 121.612 119.950 -0.003 0.000 2.087 169 F HA -0.279 4.248 4.527 -0.000 0.000 0.299 169 F C 2.295 178.090 175.800 -0.008 0.000 1.100 169 F CA 1.925 59.920 58.000 -0.008 0.000 1.226 169 F CB -0.342 38.647 39.000 -0.017 0.000 0.983 169 F HN -0.064 nan 8.300 nan 0.000 0.479 170 I N -0.209 120.376 120.570 0.026 0.000 2.353 170 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 170 I C 2.001 178.069 176.117 -0.082 0.000 1.119 170 I CA 1.432 62.691 61.300 -0.069 0.000 1.417 170 I CB -0.568 37.472 38.000 0.067 0.000 1.078 170 I HN 0.179 nan 8.210 nan 0.000 0.421 171 E N -0.080 120.103 120.200 -0.028 0.000 2.478 171 E HA -0.074 4.276 4.350 -0.000 0.000 0.194 171 E C 1.646 178.222 176.600 -0.039 0.000 1.045 171 E CA 1.240 57.632 56.400 -0.012 0.000 0.868 171 E CB 0.255 29.972 29.700 0.028 0.000 0.885 171 E HN 0.602 nan 8.360 nan 0.000 0.505 172 T N -3.077 111.426 114.554 -0.085 0.000 3.010 172 T HA 0.119 4.469 4.350 -0.000 0.000 0.253 172 T C 1.518 176.134 174.700 -0.140 0.000 0.939 172 T CA -0.286 61.765 62.100 -0.081 0.000 0.910 172 T CB 0.174 69.018 68.868 -0.039 0.000 1.226 172 T HN -0.100 nan 8.240 nan 0.000 0.508 173 I N 1.640 122.041 120.570 -0.281 0.000 2.685 173 I HA 0.331 4.501 4.170 -0.000 0.000 0.251 173 I C 2.457 178.347 176.117 -0.379 0.000 1.102 173 I CA 0.338 61.421 61.300 -0.361 0.000 1.442 173 I CB -1.391 36.249 38.000 -0.599 0.000 1.194 173 I HN 0.193 nan 8.210 nan 0.000 0.448 174 L N 1.897 122.800 121.223 -0.532 0.000 2.043 174 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 174 L C -0.210 176.563 176.870 -0.161 0.000 1.075 174 L CA 1.748 56.390 54.840 -0.329 0.000 0.752 174 L CB -2.232 39.654 42.059 -0.289 0.000 0.891 174 L HN 0.194 nan 8.230 nan 0.000 0.432 175 P HA -0.198 nan 4.420 nan 0.000 0.219 175 P C 1.277 178.543 177.300 -0.056 0.000 1.146 175 P CA 1.451 64.512 63.100 -0.065 0.000 0.808 175 P CB -0.052 31.618 31.700 -0.050 0.000 0.779 176 K N -0.310 120.044 120.400 -0.077 0.000 2.063 176 K HA -0.040 4.280 4.320 -0.000 0.000 0.208 176 K C 1.940 178.516 176.600 -0.040 0.000 1.048 176 K CA 1.359 57.614 56.287 -0.054 0.000 0.928 176 K CB -0.331 32.132 32.500 -0.062 0.000 0.713 176 K HN 0.216 nan 8.250 nan 0.000 0.442 177 M N 0.007 119.578 119.600 -0.049 0.000 2.639 177 M HA 0.110 4.590 4.480 -0.000 0.000 0.220 177 M C 0.729 177.020 176.300 -0.015 0.000 1.155 177 M CA 0.620 55.904 55.300 -0.027 0.000 1.003 177 M CB 0.123 32.707 32.600 -0.027 0.000 1.725 177 M HN 0.366 nan 8.290 nan 0.000 0.489 178 G N 2.227 111.017 108.800 -0.016 0.000 2.179 178 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.257 178 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.257 178 G C 0.038 174.945 174.900 0.012 0.000 1.010 178 G CA -0.056 45.043 45.100 -0.002 0.000 0.736 178 G HN 0.552 nan 8.290 nan 0.000 0.513 179 I N 1.479 122.050 120.570 0.001 0.000 2.337 179 I HA 0.345 4.515 4.170 -0.000 0.000 0.291 179 I C 0.957 177.104 176.117 0.049 0.000 1.046 179 I CA 0.054 61.369 61.300 0.024 0.000 1.324 179 I CB 1.358 39.353 38.000 -0.008 0.000 1.409 179 I HN 0.156 nan 8.210 nan 0.000 0.494 180 T N 5.452 120.086 114.554 0.134 0.000 2.929 180 T HA 0.811 5.161 4.350 -0.000 0.000 0.284 180 T C -0.470 174.402 174.700 0.286 0.000 1.014 180 T CA -0.425 61.805 62.100 0.216 0.000 1.051 180 T CB 1.192 70.196 68.868 0.227 0.000 1.028 180 T HN 0.694 nan 8.240 nan 0.000 0.485 181 A N 2.489 125.412 122.820 0.172 0.000 2.527 181 A HA 0.759 5.079 4.320 -0.000 0.000 0.293 181 A C -0.494 177.156 177.584 0.110 0.000 1.117 181 A CA -0.779 51.210 52.037 -0.081 0.000 0.723 181 A CB 1.845 20.820 19.000 -0.041 0.000 1.313 181 A HN 0.767 nan 8.150 nan 0.000 0.411 182 T N 1.106 115.661 114.554 0.001 0.000 2.812 182 T HA 0.523 4.873 4.350 -0.000 0.000 0.282 182 T C -0.711 174.058 174.700 0.115 0.000 0.990 182 T CA -0.286 61.898 62.100 0.140 0.000 0.960 182 T CB 1.176 70.181 68.868 0.230 0.000 0.948 182 T HN 0.556 nan 8.240 nan 0.000 0.438 183 V N 5.913 125.900 119.914 0.123 0.000 2.383 183 V HA 0.586 4.706 4.120 -0.000 0.000 0.275 183 V C 0.295 176.463 176.094 0.123 0.000 1.036 183 V CA -0.669 61.709 62.300 0.129 0.000 0.889 183 V CB 0.318 32.219 31.823 0.130 0.000 0.985 183 V HN 0.832 nan 8.190 nan 0.000 0.459 184 I N 0.498 121.148 120.570 0.133 0.000 3.108 184 I HA 0.664 4.834 4.170 -0.000 0.000 0.312 184 I C -0.450 175.737 176.117 0.117 0.000 1.095 184 I CA -0.842 60.523 61.300 0.109 0.000 1.000 184 I CB 2.229 40.279 38.000 0.083 0.000 1.229 184 I HN 0.505 nan 8.210 nan 0.000 0.454 185 D N 3.132 123.587 120.400 0.092 0.000 2.345 185 D HA 0.233 4.873 4.640 -0.000 0.000 0.247 185 D C -1.847 174.515 176.300 0.102 0.000 1.108 185 D CA -1.520 52.536 54.000 0.092 0.000 0.894 185 D CB 2.076 42.917 40.800 0.068 0.000 1.203 185 D HN 0.340 nan 8.370 nan 0.000 0.430 186 P HA -0.147 nan 4.420 nan 0.000 0.216 186 P C 0.662 178.024 177.300 0.104 0.000 1.150 186 P CA 1.535 64.710 63.100 0.126 0.000 0.843 186 P CB 0.210 31.982 31.700 0.120 0.000 0.787 187 A N -0.736 122.135 122.820 0.086 0.000 1.911 187 A HA -0.067 4.253 4.320 -0.000 0.000 0.212 187 A C 1.420 179.035 177.584 0.052 0.000 1.189 187 A CA 0.532 52.614 52.037 0.075 0.000 0.639 187 A CB -1.307 17.743 19.000 0.083 0.000 0.839 187 A HN 0.063 nan 8.150 nan 0.000 0.449 188 D N 1.176 121.603 120.400 0.045 0.000 2.612 188 D HA 0.018 4.658 4.640 -0.000 0.000 0.260 188 D C 1.073 177.374 176.300 0.001 0.000 1.315 188 D CA 0.249 54.265 54.000 0.026 0.000 1.376 188 D CB -0.016 40.802 40.800 0.030 0.000 1.147 188 D HN 0.076 nan 8.370 nan 0.000 0.521 189 V N 3.243 123.155 119.914 -0.003 0.000 2.515 189 V HA -0.149 3.971 4.120 -0.000 0.000 0.250 189 V C 2.511 178.581 176.094 -0.040 0.000 1.058 189 V CA 1.799 64.078 62.300 -0.035 0.000 1.064 189 V CB -0.492 31.320 31.823 -0.018 0.000 0.675 189 V HN 0.610 nan 8.190 nan 0.000 0.461 190 G N 0.157 108.948 108.800 -0.016 0.000 2.514 190 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.217 190 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.217 190 G C 1.826 176.714 174.900 -0.020 0.000 1.198 190 G CA 1.253 46.345 45.100 -0.013 0.000 0.780 190 G HN 0.595 nan 8.290 nan 0.000 0.565 191 A N 0.547 123.360 122.820 -0.012 0.000 1.884 191 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 191 A C 2.436 180.000 177.584 -0.032 0.000 1.197 191 A CA 2.134 54.167 52.037 -0.008 0.000 0.637 191 A CB -0.677 18.328 19.000 0.009 0.000 0.827 191 A HN 0.621 nan 8.150 nan 0.000 0.450 192 L N -0.107 121.068 121.223 -0.080 0.000 1.970 192 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 192 L C 2.415 179.217 176.870 -0.113 0.000 1.071 192 L CA 2.984 57.728 54.840 -0.160 0.000 0.751 192 L CB -0.737 41.141 42.059 -0.301 0.000 0.889 192 L HN 0.624 nan 8.230 nan 0.000 0.432 193 E N -0.827 119.321 120.200 -0.088 0.000 2.085 193 E HA -0.292 4.058 4.350 -0.000 0.000 0.194 193 E C 2.155 178.737 176.600 -0.030 0.000 0.994 193 E CA 1.786 58.152 56.400 -0.056 0.000 0.801 193 E CB -0.353 29.324 29.700 -0.039 0.000 0.743 193 E HN 0.494 nan 8.360 nan 0.000 0.453 194 L N 0.976 122.186 121.223 -0.021 0.000 1.961 194 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 194 L C 2.389 179.262 176.870 0.004 0.000 1.072 194 L CA 2.612 57.450 54.840 -0.005 0.000 0.749 194 L CB -1.144 40.915 42.059 0.001 0.000 0.889 194 L HN 0.164 nan 8.230 nan 0.000 0.432 195 A N -0.483 122.344 122.820 0.012 0.000 1.986 195 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 195 A C 2.203 179.813 177.584 0.043 0.000 1.171 195 A CA 1.898 53.961 52.037 0.043 0.000 0.640 195 A CB -1.083 17.960 19.000 0.071 0.000 0.811 195 A HN 0.515 nan 8.150 nan 0.000 0.451 196 L N 0.263 121.491 121.223 0.008 0.000 2.189 196 L HA -0.165 4.175 4.340 -0.000 0.000 0.214 196 L C 1.823 178.703 176.870 0.017 0.000 1.097 196 L CA 1.682 56.526 54.840 0.006 0.000 0.764 196 L CB -1.179 40.862 42.059 -0.029 0.000 0.900 196 L HN 0.494 nan 8.230 nan 0.000 0.436 197 N N -1.863 116.845 118.700 0.013 0.000 2.499 197 N HA -0.038 4.702 4.740 -0.000 0.000 0.182 197 N C 1.542 177.058 175.510 0.010 0.000 1.034 197 N CA 0.222 53.279 53.050 0.011 0.000 0.882 197 N CB 0.306 38.796 38.487 0.005 0.000 1.125 197 N HN 0.427 nan 8.380 nan 0.000 0.436 198 Q N 1.195 121.001 119.800 0.010 0.000 1.956 198 Q HA -0.099 4.241 4.340 -0.000 0.000 0.208 198 Q C 0.475 176.468 176.000 -0.012 0.000 0.998 198 Q CA 1.560 57.363 55.803 -0.001 0.000 0.855 198 Q CB 0.014 28.751 28.738 -0.001 0.000 0.928 198 Q HN 0.117 nan 8.270 nan 0.000 0.418 199 K N 0.262 120.656 120.400 -0.010 0.000 2.267 199 K HA 0.219 4.539 4.320 -0.000 0.000 0.236 199 K C -0.426 176.194 176.600 0.033 0.000 1.030 199 K CA -0.535 55.732 56.287 -0.033 0.000 0.930 199 K CB 0.838 33.238 32.500 -0.167 0.000 1.182 199 K HN -0.220 nan 8.250 nan 0.000 0.474 200 K N 2.092 122.518 120.400 0.042 0.000 2.290 200 K HA 0.175 4.495 4.320 -0.000 0.000 0.250 200 K C -1.057 175.618 176.600 0.125 0.000 1.092 200 K CA -0.286 56.042 56.287 0.069 0.000 1.006 200 K CB 0.184 32.712 32.500 0.047 0.000 1.549 200 K HN 0.354 nan 8.250 nan 0.000 0.436 201 V N 4.032 124.035 119.914 0.148 0.000 2.673 201 V HA -0.066 4.054 4.120 -0.000 0.000 0.303 201 V C 1.202 177.360 176.094 0.106 0.000 1.046 201 V CA 0.293 62.687 62.300 0.157 0.000 1.126 201 V CB 0.655 32.553 31.823 0.124 0.000 0.934 201 V HN 0.721 nan 8.190 nan 0.000 0.487 202 N N 2.734 121.492 118.700 0.097 0.000 2.402 202 N HA 0.345 5.085 4.740 -0.000 0.000 0.174 202 N C -0.071 175.484 175.510 0.075 0.000 1.027 202 N CA 0.225 53.321 53.050 0.077 0.000 0.891 202 N CB 0.452 38.979 38.487 0.068 0.000 1.016 202 N HN 0.681 nan 8.380 nan 0.000 0.439 203 L N -1.568 119.705 121.223 0.083 0.000 2.643 203 L HA 0.435 4.775 4.340 -0.000 0.000 0.256 203 L C -2.013 174.962 176.870 0.176 0.000 0.931 203 L CA -0.957 53.948 54.840 0.109 0.000 0.895 203 L CB 1.208 43.314 42.059 0.078 0.000 1.430 203 L HN -0.166 nan 8.230 nan 0.000 0.419 204 F N 5.115 125.084 119.950 0.032 0.000 2.415 204 F HA 0.702 5.229 4.527 -0.000 0.000 0.348 204 F C -1.477 174.394 175.800 0.117 0.000 1.119 204 F CA -1.104 56.921 58.000 0.042 0.000 1.069 204 F CB 1.376 40.371 39.000 -0.007 0.000 1.124 204 F HN 0.449 nan 8.300 nan 0.000 0.472 205 F N 5.774 125.377 119.950 -0.577 0.000 2.529 205 F HA 0.673 5.200 4.527 -0.000 0.000 0.320 205 F C -0.896 174.508 175.800 -0.661 0.000 1.118 205 F CA -0.141 57.537 58.000 -0.537 0.000 0.915 205 F CB 1.756 40.623 39.000 -0.222 0.000 1.161 205 F HN 0.657 nan 8.300 nan 0.000 0.445 206 T N 4.600 118.254 114.554 -1.500 0.000 2.827 206 T HA 0.317 4.667 4.350 -0.000 0.000 0.328 206 T C -2.047 172.152 174.700 -0.835 0.000 1.598 206 T CA -0.788 60.637 62.100 -1.126 0.000 1.043 206 T CB 1.317 69.767 68.868 -0.696 0.000 1.447 206 T HN 0.830 nan 8.240 nan 0.000 0.491 207 E N 1.309 121.208 120.200 -0.501 0.000 2.191 207 E HA 0.647 4.997 4.350 -0.000 0.000 0.274 207 E C -1.070 175.475 176.600 -0.092 0.000 0.948 207 E CA -0.838 55.413 56.400 -0.248 0.000 0.802 207 E CB 1.833 31.470 29.700 -0.105 0.000 1.137 207 E HN 0.570 nan 8.360 nan 0.000 0.397 208 S N 2.990 118.669 115.700 -0.034 0.000 2.720 208 S HA 0.424 4.894 4.470 -0.000 0.000 0.278 208 S C -2.842 171.788 174.600 0.050 0.000 1.172 208 S CA -1.234 56.973 58.200 0.011 0.000 1.019 208 S CB 1.320 64.511 63.200 -0.014 0.000 1.049 208 S HN 0.294 nan 8.310 nan 0.000 0.483 209 P HA 0.182 nan 4.420 nan 0.000 0.269 209 P C 0.182 177.538 177.300 0.094 0.000 1.217 209 P CA 0.032 63.157 63.100 0.042 0.000 0.783 209 P CB 0.410 32.082 31.700 -0.048 0.000 0.898 210 T N 0.565 115.147 114.554 0.047 0.000 2.852 210 T HA 0.306 4.656 4.350 -0.000 0.000 0.281 210 T C -0.248 174.465 174.700 0.021 0.000 0.993 210 T CA -0.498 61.650 62.100 0.081 0.000 0.933 210 T CB 0.011 68.932 68.868 0.089 0.000 1.187 210 T HN 0.473 nan 8.240 nan 0.000 0.559 211 N N 0.035 118.788 118.700 0.088 0.000 2.249 211 N HA 0.483 5.223 4.740 -0.000 0.000 0.296 211 N C -2.437 172.983 175.510 -0.151 0.000 1.051 211 N CA -1.770 51.300 53.050 0.032 0.000 0.815 211 N CB 2.269 40.992 38.487 0.395 0.000 1.487 211 N HN 0.222 nan 8.380 nan 0.000 0.475 212 P HA 0.230 nan 4.420 nan 0.000 0.272 212 P C -0.502 176.371 177.300 -0.711 0.000 1.408 212 P CA 0.016 62.774 63.100 -0.570 0.000 0.996 212 P CB -0.065 31.267 31.700 -0.613 0.000 1.481 213 F N -0.389 119.418 119.950 -0.237 0.000 2.660 213 F HA 0.252 4.779 4.527 -0.000 0.000 0.302 213 F C 1.026 176.812 175.800 -0.023 0.000 1.103 213 F CA -0.525 57.316 58.000 -0.264 0.000 1.340 213 F CB -0.754 38.064 39.000 -0.303 0.000 1.048 213 F HN -0.331 nan 8.300 nan 0.000 0.551 214 L N -0.158 121.056 121.223 -0.015 0.000 3.905 214 L HA -0.313 4.027 4.340 -0.000 0.000 0.437 214 L C 0.610 177.597 176.870 0.194 0.000 1.152 214 L CA 0.508 55.331 54.840 -0.027 0.000 0.935 214 L CB -1.874 40.147 42.059 -0.064 0.000 1.841 214 L HN 0.117 nan 8.230 nan 0.000 0.998 215 R N -0.430 120.215 120.500 0.240 0.000 2.570 215 R HA 0.262 4.602 4.340 -0.000 0.000 0.277 215 R C 0.172 176.568 176.300 0.160 0.000 1.039 215 R CA 0.175 56.442 56.100 0.278 0.000 1.065 215 R CB 0.279 30.699 30.300 0.201 0.000 0.964 215 R HN 0.300 nan 8.270 nan 0.000 0.428 216 C N 1.814 121.201 119.300 0.145 0.000 2.399 216 C HA 0.613 5.073 4.460 -0.000 0.000 0.348 216 C C 0.318 175.338 174.990 0.050 0.000 1.183 216 C CA -0.781 58.266 59.018 0.049 0.000 2.023 216 C CB 1.760 29.487 27.740 -0.020 0.000 2.361 216 C HN 0.464 nan 8.230 nan 0.000 0.521 217 V N 1.536 121.470 119.914 0.033 0.000 2.495 217 V HA 0.257 4.377 4.120 -0.000 0.000 0.298 217 V C -0.160 175.948 176.094 0.024 0.000 1.031 217 V CA -0.115 62.216 62.300 0.052 0.000 0.871 217 V CB 1.762 33.646 31.823 0.102 0.000 0.988 217 V HN 0.906 nan 8.190 nan 0.000 0.432 218 D N 4.203 124.612 120.400 0.015 0.000 2.489 218 D HA 0.100 4.740 4.640 -0.000 0.000 0.237 218 D C 1.128 177.443 176.300 0.025 0.000 1.212 218 D CA 0.263 54.263 54.000 -0.000 0.000 1.058 218 D CB 0.159 40.958 40.800 -0.003 0.000 1.098 218 D HN 0.446 nan 8.370 nan 0.000 0.509 219 I N 2.060 122.647 120.570 0.028 0.000 2.064 219 I HA -0.382 3.788 4.170 -0.000 0.000 0.234 219 I C 2.414 178.559 176.117 0.047 0.000 1.019 219 I CA 1.903 63.230 61.300 0.046 0.000 1.301 219 I CB -0.418 37.599 38.000 0.028 0.000 1.017 219 I HN 0.452 nan 8.210 nan 0.000 0.392 220 E N 0.550 120.772 120.200 0.036 0.000 2.132 220 E HA -0.359 3.991 4.350 -0.000 0.000 0.218 220 E C 2.096 178.723 176.600 0.045 0.000 1.058 220 E CA 2.518 58.944 56.400 0.043 0.000 0.882 220 E CB -0.388 29.328 29.700 0.027 0.000 0.774 220 E HN 0.358 nan 8.360 nan 0.000 0.467 221 L N 0.367 121.607 121.223 0.030 0.000 1.955 221 L HA -0.180 4.160 4.340 -0.000 0.000 0.213 221 L C 2.483 179.360 176.870 0.011 0.000 1.072 221 L CA 2.004 56.856 54.840 0.022 0.000 0.755 221 L CB -0.887 41.181 42.059 0.015 0.000 0.888 221 L HN 0.217 nan 8.230 nan 0.000 0.432 222 V N -0.179 119.738 119.914 0.005 0.000 2.250 222 V HA -0.367 3.753 4.120 -0.000 0.000 0.250 222 V C 2.579 178.656 176.094 -0.029 0.000 1.060 222 V CA 2.135 64.416 62.300 -0.031 0.000 1.030 222 V CB -1.371 30.468 31.823 0.026 0.000 0.643 222 V HN 0.607 nan 8.190 nan 0.000 0.445 223 S N -0.654 115.054 115.700 0.014 0.000 2.372 223 S HA -0.356 4.114 4.470 -0.000 0.000 0.227 223 S C 1.963 176.578 174.600 0.025 0.000 1.044 223 S CA 2.276 60.457 58.200 -0.031 0.000 1.050 223 S CB -0.405 62.873 63.200 0.129 0.000 0.901 223 S HN 0.609 nan 8.310 nan 0.000 0.447 224 K N 0.989 121.447 120.400 0.095 0.000 1.978 224 K HA -0.034 4.286 4.320 -0.000 0.000 0.214 224 K C 2.080 178.712 176.600 0.054 0.000 1.049 224 K CA 1.326 57.679 56.287 0.109 0.000 0.939 224 K CB -0.413 32.127 32.500 0.066 0.000 0.721 224 K HN 0.242 nan 8.250 nan 0.000 0.441 225 L N 0.551 121.775 121.223 0.001 0.000 2.051 225 L HA -0.350 3.990 4.340 -0.000 0.000 0.214 225 L C 2.686 179.533 176.870 -0.038 0.000 1.076 225 L CA 1.452 56.276 54.840 -0.026 0.000 0.758 225 L CB -0.754 41.266 42.059 -0.065 0.000 0.890 225 L HN 0.467 nan 8.230 nan 0.000 0.433 226 C N -1.164 118.086 119.300 -0.083 0.000 2.462 226 C HA -0.154 4.306 4.460 -0.000 0.000 0.278 226 C C 2.579 177.541 174.990 -0.047 0.000 1.253 226 C CA 0.513 59.471 59.018 -0.100 0.000 1.713 226 C CB -1.271 26.374 27.740 -0.158 0.000 2.049 226 C HN 0.514 nan 8.230 nan 0.000 0.477 227 H N 0.181 119.271 119.070 0.034 0.000 2.489 227 H HA -0.160 4.396 4.556 -0.000 0.000 0.295 227 H C 2.220 177.561 175.328 0.023 0.000 1.082 227 H CA 1.452 57.519 56.048 0.031 0.000 1.295 227 H CB -0.048 29.731 29.762 0.029 0.000 1.380 227 H HN 0.599 nan 8.280 nan 0.000 0.548 228 E N 0.670 120.943 120.200 0.121 0.000 2.106 228 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 228 E C 1.073 177.706 176.600 0.055 0.000 0.984 228 E CA 0.759 57.203 56.400 0.073 0.000 0.806 228 E CB 0.323 30.050 29.700 0.045 0.000 0.750 228 E HN 0.294 nan 8.360 nan 0.000 0.458 229 K N -0.749 119.679 120.400 0.045 0.000 2.410 229 K HA 0.128 4.448 4.320 -0.000 0.000 0.200 229 K C 0.788 177.418 176.600 0.050 0.000 1.023 229 K CA 0.652 56.962 56.287 0.038 0.000 1.149 229 K CB 1.113 33.627 32.500 0.024 0.000 0.859 229 K HN 0.276 nan 8.250 nan 0.000 0.514 230 G N 1.468 110.310 108.800 0.071 0.000 2.168 230 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.263 230 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.263 230 G C 0.388 175.336 174.900 0.080 0.000 0.977 230 G CA 0.438 45.587 45.100 0.081 0.000 0.659 230 G HN 0.545 nan 8.290 nan 0.000 0.533 231 A N -0.527 122.329 122.820 0.060 0.000 2.313 231 A HA 0.776 5.096 4.320 -0.000 0.000 0.261 231 A C 0.490 178.098 177.584 0.040 0.000 1.090 231 A CA -0.136 51.933 52.037 0.053 0.000 0.807 231 A CB 0.588 19.613 19.000 0.042 0.000 1.055 231 A HN 0.777 nan 8.150 nan 0.000 0.492 232 L N 1.004 122.263 121.223 0.060 0.000 2.322 232 L HA 0.493 4.833 4.340 -0.000 0.000 0.279 232 L C -0.925 175.980 176.870 0.059 0.000 1.036 232 L CA -0.803 54.072 54.840 0.058 0.000 0.807 232 L CB 1.877 43.983 42.059 0.077 0.000 1.226 232 L HN 0.433 nan 8.230 nan 0.000 0.433 233 V N 1.916 121.844 119.914 0.022 0.000 2.378 233 V HA 0.252 4.372 4.120 -0.000 0.000 0.288 233 V C -0.381 175.738 176.094 0.041 0.000 1.016 233 V CA -0.609 61.723 62.300 0.053 0.000 0.840 233 V CB 1.559 33.390 31.823 0.012 0.000 0.994 233 V HN 0.838 nan 8.190 nan 0.000 0.431 234 C N 7.777 127.090 119.300 0.022 0.000 2.319 234 C HA 0.723 5.183 4.460 -0.000 0.000 0.323 234 C C -0.550 174.399 174.990 -0.069 0.000 1.277 234 C CA -0.434 58.619 59.018 0.057 0.000 1.517 234 C CB -0.290 27.574 27.740 0.206 0.000 2.206 234 C HN 0.724 nan 8.230 nan 0.000 0.486 235 I N 5.353 125.865 120.570 -0.096 0.000 2.441 235 I HA 0.351 4.521 4.170 -0.000 0.000 0.295 235 I C 0.060 176.060 176.117 -0.196 0.000 0.994 235 I CA -0.105 61.072 61.300 -0.205 0.000 1.144 235 I CB 1.557 39.474 38.000 -0.138 0.000 1.314 235 I HN 0.656 nan 8.210 nan 0.000 0.445 236 D N 5.151 125.392 120.400 -0.264 0.000 2.500 236 D HA 0.244 4.884 4.640 -0.000 0.000 0.219 236 D C 0.944 177.133 176.300 -0.186 0.000 1.137 236 D CA -0.236 53.644 54.000 -0.199 0.000 0.946 236 D CB 0.892 41.608 40.800 -0.139 0.000 1.022 236 D HN 0.758 nan 8.370 nan 0.000 0.518 237 G N 2.572 111.181 108.800 -0.317 0.000 3.374 237 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.252 237 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.252 237 G C 1.318 176.265 174.900 0.077 0.000 1.326 237 G CA -0.048 44.962 45.100 -0.150 0.000 1.133 237 G HN 0.396 nan 8.290 nan 0.000 0.528 238 T N 1.048 115.642 114.554 0.066 0.000 2.555 238 T HA -0.218 4.132 4.350 -0.000 0.000 0.264 238 T C 1.899 176.841 174.700 0.403 0.000 1.083 238 T CA 1.275 63.508 62.100 0.221 0.000 1.179 238 T CB -0.341 68.526 68.868 -0.003 0.000 0.863 238 T HN 0.266 nan 8.240 nan 0.000 0.412 239 F N 1.527 121.707 119.950 0.383 0.000 2.192 239 F HA -0.103 4.424 4.527 -0.000 0.000 0.301 239 F C 2.455 178.442 175.800 0.313 0.000 1.079 239 F CA 0.776 59.041 58.000 0.441 0.000 1.303 239 F CB -0.965 38.158 39.000 0.205 0.000 1.024 239 F HN 0.174 nan 8.300 nan 0.000 0.494 240 A N -1.344 121.694 122.820 0.363 0.000 1.826 240 A HA 0.113 4.433 4.320 -0.000 0.000 0.214 240 A C 0.844 178.468 177.584 0.067 0.000 1.212 240 A CA 1.661 53.795 52.037 0.161 0.000 0.605 240 A CB -0.764 18.303 19.000 0.111 0.000 0.861 240 A HN 0.271 nan 8.150 nan 0.000 0.447 241 T N -1.677 112.978 114.554 0.168 0.000 0.543 241 T HA -0.048 4.302 4.350 -0.000 0.000 0.774 241 T C -2.461 172.259 174.700 0.033 0.000 0.992 241 T CA 0.016 62.141 62.100 0.042 0.000 4.076 241 T CB -0.501 68.280 68.868 -0.144 0.000 2.302 241 T HN 0.232 nan 8.240 nan 0.000 0.398 242 P HA -0.044 nan 4.420 nan 0.000 0.222 242 P C 1.612 178.894 177.300 -0.030 0.000 1.142 242 P CA 1.041 64.134 63.100 -0.012 0.000 0.788 242 P CB 0.024 31.671 31.700 -0.089 0.000 0.767 243 L N -0.904 120.287 121.223 -0.054 0.000 2.109 243 L HA -0.042 4.298 4.340 -0.000 0.000 0.207 243 L C 1.932 178.765 176.870 -0.061 0.000 1.086 243 L CA 1.218 56.027 54.840 -0.052 0.000 0.760 243 L CB -0.804 41.226 42.059 -0.048 0.000 0.910 243 L HN -0.036 nan 8.230 nan 0.000 0.437 244 N N -0.106 118.548 118.700 -0.076 0.000 2.412 244 N HA -0.016 4.724 4.740 -0.000 0.000 0.184 244 N C 0.039 175.488 175.510 -0.102 0.000 1.101 244 N CA 0.230 53.214 53.050 -0.111 0.000 0.881 244 N CB 0.404 38.810 38.487 -0.135 0.000 0.969 244 N HN 0.480 nan 8.380 nan 0.000 0.459 245 Q N -1.037 118.732 119.800 -0.051 0.000 2.686 245 Q HA 0.149 4.489 4.340 -0.000 0.000 0.266 245 Q C -1.822 174.178 176.000 0.001 0.000 0.965 245 Q CA -0.802 54.978 55.803 -0.038 0.000 0.894 245 Q CB 0.754 29.466 28.738 -0.044 0.000 1.583 245 Q HN -0.240 nan 8.270 nan 0.000 0.405 246 K N 1.900 122.297 120.400 -0.003 0.000 2.724 246 K HA 0.375 4.695 4.320 -0.000 0.000 0.198 246 K C 0.740 177.348 176.600 0.014 0.000 1.099 246 K CA 0.339 56.633 56.287 0.013 0.000 1.025 246 K CB 1.028 33.530 32.500 0.003 0.000 1.509 246 K HN 0.709 nan 8.250 nan 0.000 0.564 247 A N 1.621 124.451 122.820 0.016 0.000 1.985 247 A HA -0.235 4.085 4.320 -0.000 0.000 0.223 247 A C 1.986 179.584 177.584 0.024 0.000 1.189 247 A CA 1.595 53.638 52.037 0.010 0.000 0.658 247 A CB -0.551 18.444 19.000 -0.008 0.000 0.820 247 A HN 0.542 nan 8.150 nan 0.000 0.464 248 L N -1.361 119.879 121.223 0.028 0.000 2.017 248 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 248 L C 3.127 180.015 176.870 0.030 0.000 1.073 248 L CA 1.262 56.122 54.840 0.033 0.000 0.745 248 L CB -0.582 41.495 42.059 0.029 0.000 0.894 248 L HN 0.481 nan 8.230 nan 0.000 0.432 249 A N -0.384 122.447 122.820 0.020 0.000 1.972 249 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 249 A C 2.148 179.743 177.584 0.019 0.000 1.169 249 A CA 1.091 53.136 52.037 0.014 0.000 0.635 249 A CB -0.550 18.453 19.000 0.005 0.000 0.810 249 A HN 0.370 nan 8.150 nan 0.000 0.446 250 L N -1.843 119.394 121.223 0.022 0.000 2.456 250 L HA -0.010 4.330 4.340 -0.000 0.000 0.224 250 L C 1.900 178.801 176.870 0.052 0.000 1.148 250 L CA 1.272 56.128 54.840 0.027 0.000 0.825 250 L CB -0.497 41.573 42.059 0.019 0.000 0.937 250 L HN 0.665 nan 8.230 nan 0.000 0.450 251 G N -1.164 107.677 108.800 0.069 0.000 2.380 251 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.197 251 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.197 251 G C 0.533 175.553 174.900 0.199 0.000 1.001 251 G CA -0.116 45.059 45.100 0.125 0.000 0.668 251 G HN 0.448 nan 8.290 nan 0.000 0.483 252 A N 0.660 123.555 122.820 0.125 0.000 2.586 252 A HA 0.423 4.743 4.320 -0.000 0.000 0.231 252 A C 1.214 178.878 177.584 0.133 0.000 1.055 252 A CA 1.331 53.434 52.037 0.110 0.000 0.756 252 A CB 0.191 19.220 19.000 0.049 0.000 0.988 252 A HN 0.257 nan 8.150 nan 0.000 0.509 253 D N 0.236 120.719 120.400 0.139 0.000 2.197 253 D HA 0.138 4.778 4.640 -0.000 0.000 0.212 253 D C 0.193 176.538 176.300 0.074 0.000 0.963 253 D CA 1.223 55.305 54.000 0.137 0.000 0.864 253 D CB 0.082 40.978 40.800 0.161 0.000 1.009 253 D HN 0.472 nan 8.370 nan 0.000 0.479 254 L N 0.653 121.909 121.223 0.056 0.000 2.408 254 L HA 0.454 4.794 4.340 -0.000 0.000 0.268 254 L C -0.824 176.053 176.870 0.013 0.000 0.986 254 L CA -0.793 54.067 54.840 0.034 0.000 0.820 254 L CB 3.349 45.428 42.059 0.033 0.000 1.303 254 L HN -0.276 nan 8.230 nan 0.000 0.411 255 V N 4.849 124.761 119.914 -0.003 0.000 2.656 255 V HA 0.766 4.886 4.120 -0.000 0.000 0.307 255 V C -1.340 174.707 176.094 -0.077 0.000 1.051 255 V CA -0.450 61.814 62.300 -0.061 0.000 0.893 255 V CB 2.106 33.905 31.823 -0.040 0.000 0.999 255 V HN 0.613 nan 8.190 nan 0.000 0.426 256 L N 4.481 125.588 121.223 -0.193 0.000 2.445 256 L HA 0.785 5.125 4.340 -0.000 0.000 0.262 256 L C -0.784 175.914 176.870 -0.288 0.000 0.974 256 L CA -0.367 54.401 54.840 -0.120 0.000 0.822 256 L CB 2.280 44.320 42.059 -0.032 0.000 1.339 256 L HN 0.730 nan 8.230 nan 0.000 0.409 257 H N 0.292 119.349 119.070 -0.022 0.000 2.894 257 H HA 0.496 5.052 4.556 -0.000 0.000 0.368 257 H C -0.973 174.307 175.328 -0.081 0.000 1.181 257 H CA -0.927 55.101 56.048 -0.034 0.000 1.146 257 H CB 2.310 32.069 29.762 -0.004 0.000 1.839 257 H HN 0.713 nan 8.280 nan 0.000 0.557 258 S N 0.810 116.512 115.700 0.003 0.000 2.695 258 S HA 0.304 4.774 4.470 -0.000 0.000 0.275 258 S C 1.218 175.748 174.600 -0.116 0.000 1.203 258 S CA -0.215 57.913 58.200 -0.120 0.000 1.061 258 S CB -0.336 62.704 63.200 -0.266 0.000 1.152 258 S HN 0.708 nan 8.310 nan 0.000 0.495 259 A N 3.782 126.563 122.820 -0.065 0.000 2.204 259 A HA -0.089 4.231 4.320 -0.000 0.000 0.220 259 A C 2.060 179.579 177.584 -0.110 0.000 1.165 259 A CA 2.194 54.191 52.037 -0.068 0.000 0.671 259 A CB -1.184 17.781 19.000 -0.057 0.000 0.792 259 A HN 0.762 nan 8.150 nan 0.000 0.473 260 T N -0.066 114.392 114.554 -0.161 0.000 2.849 260 T HA -0.131 4.219 4.350 -0.000 0.000 0.270 260 T C 1.770 176.306 174.700 -0.273 0.000 1.066 260 T CA 1.596 63.579 62.100 -0.196 0.000 1.130 260 T CB -0.057 68.675 68.868 -0.226 0.000 0.864 260 T HN 0.590 nan 8.240 nan 0.000 0.481 261 K N 0.365 120.539 120.400 -0.375 0.000 2.103 261 K HA 0.207 4.527 4.320 -0.000 0.000 0.215 261 K C 1.887 178.271 176.600 -0.361 0.000 1.027 261 K CA 0.616 56.560 56.287 -0.571 0.000 0.953 261 K CB -0.838 31.051 32.500 -1.019 0.000 0.904 261 K HN 0.224 nan 8.250 nan 0.000 0.454 262 F N 2.012 121.907 119.950 -0.091 0.000 2.094 262 F HA 0.071 4.598 4.527 -0.000 0.000 0.291 262 F C 2.542 178.334 175.800 -0.014 0.000 1.109 262 F CA 0.613 58.612 58.000 -0.002 0.000 1.221 262 F CB -1.023 38.011 39.000 0.056 0.000 1.014 262 F HN -0.044 nan 8.300 nan 0.000 0.473 263 L N -0.233 121.080 121.223 0.150 0.000 2.010 263 L HA -0.281 4.059 4.340 -0.000 0.000 0.219 263 L C 2.603 179.505 176.870 0.053 0.000 1.077 263 L CA 1.838 56.707 54.840 0.048 0.000 0.773 263 L CB -1.517 40.524 42.059 -0.031 0.000 0.892 263 L HN 0.345 nan 8.230 nan 0.000 0.436 264 G N -1.634 107.186 108.800 0.034 0.000 2.408 264 G HA2 0.029 3.989 3.960 -0.000 0.000 0.215 264 G HA3 0.029 3.989 3.960 -0.000 0.000 0.215 264 G C 1.277 176.287 174.900 0.183 0.000 1.156 264 G CA 0.556 45.690 45.100 0.056 0.000 0.793 264 G HN 0.572 nan 8.290 nan 0.000 0.535 265 G N -0.336 108.527 108.800 0.105 0.000 2.380 265 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.298 265 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.298 265 G C 0.591 175.467 174.900 -0.040 0.000 0.989 265 G CA 1.395 46.538 45.100 0.071 0.000 0.836 265 G HN 0.673 nan 8.290 nan 0.000 0.511 266 H N -1.105 117.952 119.070 -0.023 0.000 3.398 266 H HA 0.216 4.772 4.556 -0.000 0.000 0.260 266 H C 1.291 176.591 175.328 -0.046 0.000 1.189 266 H CA -0.092 55.946 56.048 -0.017 0.000 1.145 266 H CB 0.452 30.207 29.762 -0.012 0.000 1.599 266 H HN 0.326 nan 8.280 nan 0.000 0.615 267 N N 1.919 120.622 118.700 0.005 0.000 2.721 267 N HA -0.164 4.576 4.740 -0.000 0.000 0.249 267 N C -0.602 174.881 175.510 -0.044 0.000 1.072 267 N CA 1.460 54.474 53.050 -0.059 0.000 0.710 267 N CB -1.070 37.365 38.487 -0.087 0.000 0.993 267 N HN 0.725 nan 8.380 nan 0.000 0.547 268 D N -1.940 118.452 120.400 -0.014 0.000 2.594 268 D HA 0.334 4.974 4.640 -0.000 0.000 0.256 268 D C 0.052 176.333 176.300 -0.032 0.000 1.393 268 D CA -0.362 53.625 54.000 -0.022 0.000 0.797 268 D CB 0.147 40.948 40.800 0.003 0.000 1.110 268 D HN 0.099 nan 8.370 nan 0.000 0.495 269 V N -0.043 119.845 119.914 -0.045 0.000 3.036 269 V HA 0.362 4.482 4.120 -0.000 0.000 0.288 269 V C -2.019 174.035 176.094 -0.067 0.000 1.407 269 V CA -0.837 61.434 62.300 -0.048 0.000 0.983 269 V CB 1.993 33.794 31.823 -0.038 0.000 1.128 269 V HN 0.119 nan 8.190 nan 0.000 0.439 270 L N 5.190 126.375 121.223 -0.063 0.000 2.331 270 L HA 1.034 5.374 4.340 -0.000 0.000 0.275 270 L C 0.098 176.929 176.870 -0.065 0.000 1.022 270 L CA -0.214 54.580 54.840 -0.077 0.000 0.812 270 L CB 1.620 43.638 42.059 -0.069 0.000 1.257 270 L HN 1.094 nan 8.230 nan 0.000 0.435 271 A N 1.374 124.148 122.820 -0.077 0.000 2.586 271 A HA 0.672 4.992 4.320 -0.000 0.000 0.298 271 A C -0.857 176.683 177.584 -0.073 0.000 1.013 271 A CA -0.045 51.955 52.037 -0.062 0.000 0.707 271 A CB 1.144 20.114 19.000 -0.051 0.000 1.276 271 A HN 0.806 nan 8.150 nan 0.000 0.414 272 G N -1.009 107.753 108.800 -0.064 0.000 2.569 272 G HA2 0.872 4.832 3.960 -0.000 0.000 0.300 272 G HA3 0.872 4.832 3.960 -0.000 0.000 0.300 272 G C -0.383 174.484 174.900 -0.054 0.000 1.269 272 G CA -0.133 44.928 45.100 -0.066 0.000 0.959 272 G HN 2.503 nan 8.290 nan 0.000 0.478 273 C N -0.515 118.765 119.300 -0.032 0.000 3.241 273 C HA 0.803 5.262 4.460 -0.000 0.000 0.348 273 C C -1.065 173.927 174.990 0.003 0.000 1.180 273 C CA -1.099 57.905 59.018 -0.024 0.000 1.273 273 C CB 0.255 27.992 27.740 -0.006 0.000 1.620 273 C HN 0.747 nan 8.230 nan 0.000 0.510 274 I N 3.094 123.651 120.570 -0.021 0.000 2.545 274 I HA 0.640 4.810 4.170 -0.000 0.000 0.292 274 I C -0.127 175.989 176.117 -0.002 0.000 1.040 274 I CA -0.083 61.211 61.300 -0.011 0.000 1.068 274 I CB 2.476 40.450 38.000 -0.042 0.000 1.251 274 I HN 0.909 nan 8.210 nan 0.000 0.424 275 S N 3.263 118.975 115.700 0.020 0.000 2.548 275 S HA 0.991 5.461 4.470 -0.000 0.000 0.286 275 S C -0.188 174.422 174.600 0.017 0.000 1.098 275 S CA -0.759 57.452 58.200 0.018 0.000 0.930 275 S CB 2.445 65.667 63.200 0.036 0.000 1.070 275 S HN 1.065 nan 8.310 nan 0.000 0.480 276 G N 0.969 109.775 108.800 0.010 0.000 2.360 276 G HA2 0.490 4.450 3.960 -0.000 0.000 0.276 276 G HA3 0.490 4.450 3.960 -0.000 0.000 0.276 276 G C -3.572 171.333 174.900 0.008 0.000 1.256 276 G CA -0.728 44.381 45.100 0.014 0.000 0.890 276 G HN 0.551 nan 8.290 nan 0.000 0.486 277 P HA 0.214 nan 4.420 nan 0.000 0.271 277 P C 1.229 178.530 177.300 0.001 0.000 1.216 277 P CA -0.327 62.777 63.100 0.006 0.000 0.776 277 P CB 1.616 33.321 31.700 0.009 0.000 0.881 278 L N 2.968 124.190 121.223 -0.003 0.000 1.956 278 L HA -0.235 4.105 4.340 -0.000 0.000 0.216 278 L C 2.590 179.457 176.870 -0.006 0.000 1.073 278 L CA 1.922 56.759 54.840 -0.006 0.000 0.762 278 L CB -0.499 41.556 42.059 -0.006 0.000 0.889 278 L HN 0.470 nan 8.230 nan 0.000 0.433 279 K N -0.232 120.166 120.400 -0.003 0.000 2.207 279 K HA -0.262 4.058 4.320 -0.000 0.000 0.208 279 K C 1.881 178.481 176.600 0.000 0.000 1.046 279 K CA 1.865 58.151 56.287 -0.002 0.000 0.929 279 K CB -0.184 32.316 32.500 0.001 0.000 0.720 279 K HN 0.412 nan 8.250 nan 0.000 0.463 280 L N -0.622 120.603 121.223 0.003 0.000 2.187 280 L HA -0.096 4.244 4.340 -0.000 0.000 0.197 280 L C 2.440 179.307 176.870 -0.005 0.000 1.090 280 L CA 0.603 55.446 54.840 0.005 0.000 0.781 280 L CB -0.599 41.469 42.059 0.016 0.000 0.956 280 L HN 0.004 nan 8.230 nan 0.000 0.463 281 V N 0.447 120.355 119.914 -0.009 0.000 2.278 281 V HA -0.364 3.756 4.120 -0.000 0.000 0.251 281 V C 2.725 178.800 176.094 -0.033 0.000 1.062 281 V CA 2.675 64.962 62.300 -0.023 0.000 1.038 281 V CB -0.345 31.464 31.823 -0.023 0.000 0.646 281 V HN 0.734 nan 8.190 nan 0.000 0.447 282 S N -0.802 114.883 115.700 -0.026 0.000 2.365 282 S HA -0.303 4.167 4.470 -0.000 0.000 0.225 282 S C 1.906 176.484 174.600 -0.035 0.000 1.039 282 S CA 1.743 59.923 58.200 -0.032 0.000 1.033 282 S CB -0.843 62.345 63.200 -0.021 0.000 0.887 282 S HN 0.748 nan 8.310 nan 0.000 0.447 283 E N 1.175 121.362 120.200 -0.021 0.000 2.171 283 E HA -0.127 4.222 4.350 -0.000 0.000 0.197 283 E C 2.059 178.648 176.600 -0.018 0.000 0.997 283 E CA 1.428 57.819 56.400 -0.015 0.000 0.810 283 E CB -0.349 29.348 29.700 -0.005 0.000 0.738 283 E HN 0.691 nan 8.360 nan 0.000 0.467 284 I N -0.062 120.492 120.570 -0.026 0.000 2.235 284 I HA -0.198 3.972 4.170 -0.000 0.000 0.241 284 I C 2.704 178.802 176.117 -0.032 0.000 1.085 284 I CA 0.720 62.005 61.300 -0.026 0.000 1.378 284 I CB -0.396 37.578 38.000 -0.043 0.000 1.076 284 I HN -0.009 nan 8.210 nan 0.000 0.415 285 R N 1.764 122.218 120.500 -0.078 0.000 2.119 285 R HA -0.235 4.105 4.340 -0.000 0.000 0.246 285 R C 2.055 178.214 176.300 -0.234 0.000 1.146 285 R CA 2.081 58.090 56.100 -0.153 0.000 0.962 285 R CB -0.295 29.899 30.300 -0.177 0.000 0.863 285 R HN 0.326 nan 8.270 nan 0.000 0.442 286 N N 0.405 119.026 118.700 -0.132 0.000 2.013 286 N HA -0.190 4.550 4.740 -0.000 0.000 0.195 286 N C 1.563 177.078 175.510 0.007 0.000 1.051 286 N CA 1.579 54.592 53.050 -0.061 0.000 0.851 286 N CB -0.601 37.877 38.487 -0.014 0.000 1.044 286 N HN 0.243 nan 8.380 nan 0.000 0.422 287 L N 0.689 121.926 121.223 0.023 0.000 2.187 287 L HA -0.166 4.174 4.340 -0.000 0.000 0.213 287 L C 2.105 179.023 176.870 0.080 0.000 1.100 287 L CA 1.827 56.696 54.840 0.049 0.000 0.765 287 L CB -0.985 41.098 42.059 0.041 0.000 0.904 287 L HN 0.335 nan 8.230 nan 0.000 0.437 288 H N -1.181 117.875 119.070 -0.023 0.000 2.357 288 H HA -0.160 4.396 4.556 -0.000 0.000 0.301 288 H C 2.112 177.512 175.328 0.120 0.000 1.082 288 H CA 2.295 58.346 56.048 0.005 0.000 1.342 288 H CB -0.377 29.350 29.762 -0.059 0.000 1.389 288 H HN 0.620 nan 8.280 nan 0.000 0.511 289 H N -1.067 118.009 119.070 0.010 0.000 2.489 289 H HA -0.081 4.475 4.556 -0.000 0.000 0.295 289 H C 1.901 177.258 175.328 0.048 0.000 1.082 289 H CA 1.016 57.093 56.048 0.048 0.000 1.295 289 H CB 0.220 30.031 29.762 0.081 0.000 1.380 289 H HN 0.372 nan 8.280 nan 0.000 0.548 290 I N -0.011 120.639 120.570 0.132 0.000 2.364 290 I HA -0.181 3.989 4.170 -0.000 0.000 0.241 290 I C 1.854 177.994 176.117 0.039 0.000 1.082 290 I CA 0.549 61.900 61.300 0.084 0.000 1.401 290 I CB 0.019 38.058 38.000 0.065 0.000 1.126 290 I HN 0.172 nan 8.210 nan 0.000 0.429 291 L N 1.127 122.362 121.223 0.020 0.000 2.353 291 L HA -0.026 4.314 4.340 -0.000 0.000 0.220 291 L C 1.015 177.874 176.870 -0.018 0.000 1.133 291 L CA 0.614 55.462 54.840 0.012 0.000 0.798 291 L CB -1.514 40.564 42.059 0.032 0.000 0.922 291 L HN 0.538 nan 8.230 nan 0.000 0.445 292 G N 1.000 109.752 108.800 -0.080 0.000 2.296 292 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.263 292 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.263 292 G C 0.553 175.414 174.900 -0.064 0.000 0.887 292 G CA 0.278 45.320 45.100 -0.098 0.000 1.318 292 G HN 0.556 nan 8.290 nan 0.000 0.403 293 G N 0.169 108.912 108.800 -0.095 0.000 4.044 293 G HA2 0.710 4.670 3.960 -0.000 0.000 0.297 293 G HA3 0.710 4.670 3.960 -0.000 0.000 0.297 293 G C 0.810 175.840 174.900 0.216 0.000 1.101 293 G CA 0.826 45.982 45.100 0.092 0.000 0.884 293 G HN 1.745 nan 8.290 nan 0.000 0.538 294 A N 0.192 123.098 122.820 0.144 0.000 2.586 294 A HA 0.350 4.670 4.320 -0.000 0.000 0.231 294 A C 0.057 177.723 177.584 0.137 0.000 1.055 294 A CA 0.180 52.347 52.037 0.217 0.000 0.756 294 A CB 0.398 19.483 19.000 0.142 0.000 0.988 294 A HN 0.914 nan 8.150 nan 0.000 0.509 295 L N 2.688 123.983 121.223 0.120 0.000 2.282 295 L HA 0.302 4.642 4.340 -0.000 0.000 0.288 295 L C 0.465 177.353 176.870 0.031 0.000 1.033 295 L CA -0.514 54.359 54.840 0.056 0.000 0.807 295 L CB 0.865 42.946 42.059 0.037 0.000 1.209 295 L HN 0.826 nan 8.230 nan 0.000 0.423 296 N N 5.653 124.359 118.700 0.010 0.000 2.407 296 N HA 0.033 4.773 4.740 -0.000 0.000 0.250 296 N C -1.930 173.577 175.510 -0.006 0.000 1.236 296 N CA -0.860 52.185 53.050 -0.009 0.000 0.879 296 N CB 1.464 39.941 38.487 -0.017 0.000 1.088 296 N HN 0.485 nan 8.380 nan 0.000 0.450 297 P HA -0.120 nan 4.420 nan 0.000 0.215 297 P C 0.966 178.280 177.300 0.023 0.000 1.157 297 P CA 1.276 64.372 63.100 -0.006 0.000 0.874 297 P CB 0.193 31.871 31.700 -0.038 0.000 0.790 298 N N -0.430 118.270 118.700 0.001 0.000 2.094 298 N HA -0.195 4.544 4.740 -0.000 0.000 0.191 298 N C 1.696 177.239 175.510 0.055 0.000 1.023 298 N CA 1.804 54.864 53.050 0.018 0.000 0.857 298 N CB -0.720 37.757 38.487 -0.017 0.000 1.013 298 N HN 0.098 nan 8.380 nan 0.000 0.426 299 A N 1.340 124.174 122.820 0.023 0.000 1.858 299 A HA 0.007 4.327 4.320 -0.000 0.000 0.216 299 A C 2.478 180.073 177.584 0.019 0.000 1.190 299 A CA 2.059 54.104 52.037 0.012 0.000 0.617 299 A CB -1.038 17.959 19.000 -0.005 0.000 0.827 299 A HN 0.323 nan 8.150 nan 0.000 0.443 300 A N -1.255 121.578 122.820 0.023 0.000 1.884 300 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 300 A C 2.172 179.767 177.584 0.018 0.000 1.197 300 A CA 2.106 54.152 52.037 0.015 0.000 0.637 300 A CB -1.095 17.919 19.000 0.024 0.000 0.827 300 A HN 0.819 nan 8.150 nan 0.000 0.450 301 Y N 0.386 120.659 120.300 -0.044 0.000 2.070 301 Y HA -0.228 4.322 4.550 -0.000 0.000 0.280 301 Y C 2.119 177.984 175.900 -0.058 0.000 1.148 301 Y CA 2.034 60.105 58.100 -0.048 0.000 1.125 301 Y CB -0.459 37.972 38.460 -0.048 0.000 0.975 301 Y HN 0.234 nan 8.280 nan 0.000 0.492 302 L N -0.248 121.005 121.223 0.049 0.000 2.064 302 L HA -0.334 4.006 4.340 -0.000 0.000 0.216 302 L C 2.469 179.233 176.870 -0.176 0.000 1.077 302 L CA 1.928 56.730 54.840 -0.063 0.000 0.766 302 L CB -0.711 41.342 42.059 -0.010 0.000 0.890 302 L HN 0.381 nan 8.230 nan 0.000 0.435 303 I N -0.373 120.120 120.570 -0.129 0.000 2.163 303 I HA -0.320 3.850 4.170 -0.000 0.000 0.240 303 I C 2.457 178.475 176.117 -0.166 0.000 1.081 303 I CA 1.430 62.660 61.300 -0.116 0.000 1.353 303 I CB -0.204 37.748 38.000 -0.078 0.000 1.054 303 I HN 0.157 nan 8.210 nan 0.000 0.407 304 I N 0.231 120.670 120.570 -0.219 0.000 2.145 304 I HA -0.370 3.800 4.170 -0.000 0.000 0.244 304 I C 2.799 178.729 176.117 -0.310 0.000 1.075 304 I CA 1.426 62.574 61.300 -0.253 0.000 1.332 304 I CB -0.511 37.309 38.000 -0.299 0.000 1.033 304 I HN 0.230 nan 8.210 nan 0.000 0.410 305 R N 0.888 121.105 120.500 -0.473 0.000 2.096 305 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 305 R C 2.289 178.456 176.300 -0.221 0.000 1.127 305 R CA 1.628 57.486 56.100 -0.403 0.000 0.968 305 R CB -0.509 29.507 30.300 -0.474 0.000 0.861 305 R HN 0.480 nan 8.270 nan 0.000 0.440 306 G N 0.499 109.185 108.800 -0.191 0.000 2.402 306 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.216 306 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.216 306 G C 1.439 176.354 174.900 0.024 0.000 1.162 306 G CA 0.384 45.452 45.100 -0.054 0.000 0.777 306 G HN 0.221 nan 8.290 nan 0.000 0.539 307 M N 0.517 120.100 119.600 -0.029 0.000 2.539 307 M HA 0.011 4.491 4.480 -0.000 0.000 0.261 307 M C 2.121 178.422 176.300 0.002 0.000 1.069 307 M CA 0.697 55.989 55.300 -0.013 0.000 1.081 307 M CB -0.207 32.357 32.600 -0.061 0.000 1.412 307 M HN 0.073 nan 8.290 nan 0.000 0.482 308 K N 0.267 120.657 120.400 -0.016 0.000 2.209 308 K HA -0.080 4.240 4.320 -0.000 0.000 0.204 308 K C 1.633 178.313 176.600 0.132 0.000 1.048 308 K CA 1.643 57.932 56.287 0.003 0.000 0.940 308 K CB -0.354 32.123 32.500 -0.038 0.000 0.729 308 K HN 0.443 nan 8.250 nan 0.000 0.451 309 T N -1.647 112.993 114.554 0.144 0.000 3.331 309 T HA 0.152 4.502 4.350 -0.000 0.000 0.282 309 T C 1.244 176.049 174.700 0.176 0.000 1.010 309 T CA -0.413 61.779 62.100 0.154 0.000 0.928 309 T CB 0.060 68.976 68.868 0.080 0.000 1.154 309 T HN -0.114 nan 8.240 nan 0.000 0.516 310 L N 3.042 124.423 121.223 0.264 0.000 1.955 310 L HA -0.098 4.242 4.340 -0.000 0.000 0.213 310 L C 2.711 179.716 176.870 0.226 0.000 1.072 310 L CA 2.493 57.453 54.840 0.200 0.000 0.755 310 L CB -0.950 41.178 42.059 0.115 0.000 0.888 310 L HN 0.643 nan 8.230 nan 0.000 0.432 311 H N -0.613 118.458 119.070 0.003 0.000 2.265 311 H HA -0.233 4.323 4.556 -0.000 0.000 0.293 311 H C 2.313 177.649 175.328 0.014 0.000 1.089 311 H CA 2.124 58.172 56.048 0.000 0.000 1.244 311 H CB -1.539 28.227 29.762 0.006 0.000 1.355 311 H HN 0.301 nan 8.280 nan 0.000 0.485 312 L N 0.854 121.774 121.223 -0.505 0.000 2.011 312 L HA -0.254 4.086 4.340 -0.000 0.000 0.225 312 L C 2.951 179.765 176.870 -0.094 0.000 1.084 312 L CA 2.229 56.868 54.840 -0.335 0.000 0.791 312 L CB -0.857 40.988 42.059 -0.357 0.000 0.898 312 L HN 0.335 nan 8.230 nan 0.000 0.440 313 R N -1.104 119.379 120.500 -0.028 0.000 2.075 313 R HA -0.146 4.193 4.340 -0.000 0.000 0.230 313 R C 2.179 178.512 176.300 0.056 0.000 1.140 313 R CA 1.549 57.673 56.100 0.041 0.000 0.928 313 R CB -0.666 29.683 30.300 0.081 0.000 0.834 313 R HN 0.176 nan 8.270 nan 0.000 0.429 314 V N 1.535 121.471 119.914 0.037 0.000 2.250 314 V HA -0.387 3.733 4.120 -0.000 0.000 0.253 314 V C 2.427 178.531 176.094 0.017 0.000 1.065 314 V CA 2.087 64.376 62.300 -0.018 0.000 1.039 314 V CB -0.740 31.044 31.823 -0.065 0.000 0.647 314 V HN 0.438 nan 8.190 nan 0.000 0.446 315 Q N -0.751 119.060 119.800 0.019 0.000 1.943 315 Q HA -0.394 3.946 4.340 -0.000 0.000 0.213 315 Q C 2.419 178.443 176.000 0.040 0.000 1.017 315 Q CA 2.702 58.519 55.803 0.023 0.000 0.874 315 Q CB -0.355 28.387 28.738 0.007 0.000 0.960 315 Q HN 0.700 nan 8.270 nan 0.000 0.417 316 Q N 0.337 120.159 119.800 0.037 0.000 2.118 316 Q HA -0.269 4.071 4.340 -0.000 0.000 0.211 316 Q C 1.915 177.971 176.000 0.094 0.000 0.998 316 Q CA 2.434 58.270 55.803 0.055 0.000 0.872 316 Q CB -0.212 28.561 28.738 0.058 0.000 0.925 316 Q HN 0.401 nan 8.270 nan 0.000 0.414 317 Q N -0.489 119.391 119.800 0.133 0.000 2.050 317 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 317 Q C 1.997 178.118 176.000 0.203 0.000 0.980 317 Q CA 1.383 57.313 55.803 0.212 0.000 0.840 317 Q CB -0.410 28.494 28.738 0.277 0.000 0.898 317 Q HN 0.470 nan 8.270 nan 0.000 0.424 318 N N 0.683 119.480 118.700 0.162 0.000 2.061 318 N HA -0.130 4.610 4.740 -0.000 0.000 0.193 318 N C 1.922 177.538 175.510 0.177 0.000 1.030 318 N CA 1.588 54.760 53.050 0.203 0.000 0.856 318 N CB -0.356 38.212 38.487 0.136 0.000 1.023 318 N HN 0.125 nan 8.380 nan 0.000 0.424 319 S N 0.208 115.960 115.700 0.086 0.000 2.349 319 S HA -0.106 4.364 4.470 -0.000 0.000 0.216 319 S C 2.091 176.654 174.600 -0.062 0.000 1.033 319 S CA 1.755 59.958 58.200 0.005 0.000 1.021 319 S CB -0.955 62.221 63.200 -0.040 0.000 0.968 319 S HN 0.383 nan 8.310 nan 0.000 0.426 320 T N 2.872 117.403 114.554 -0.039 0.000 2.653 320 T HA -0.262 4.088 4.350 -0.000 0.000 0.267 320 T C 2.018 176.519 174.700 -0.331 0.000 1.037 320 T CA 1.610 63.682 62.100 -0.046 0.000 1.159 320 T CB -0.849 68.017 68.868 -0.003 0.000 0.859 320 T HN 0.496 nan 8.240 nan 0.000 0.449 321 A N 1.479 124.150 122.820 -0.248 0.000 1.834 321 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 321 A C 2.235 179.530 177.584 -0.482 0.000 1.203 321 A CA 1.791 53.649 52.037 -0.297 0.000 0.621 321 A CB -1.150 17.927 19.000 0.128 0.000 0.841 321 A HN 0.376 nan 8.150 nan 0.000 0.446 322 L N 0.416 121.448 121.223 -0.318 0.000 1.976 322 L HA -0.280 4.060 4.340 -0.000 0.000 0.223 322 L C 2.695 179.436 176.870 -0.215 0.000 1.081 322 L CA 2.626 57.324 54.840 -0.236 0.000 0.784 322 L CB -0.891 41.199 42.059 0.051 0.000 0.896 322 L HN 0.482 nan 8.230 nan 0.000 0.438 323 R N -1.328 119.067 120.500 -0.176 0.000 2.115 323 R HA -0.240 4.100 4.340 -0.000 0.000 0.239 323 R C 2.117 178.383 176.300 -0.057 0.000 1.133 323 R CA 1.841 57.852 56.100 -0.148 0.000 0.935 323 R CB -1.034 29.052 30.300 -0.357 0.000 0.853 323 R HN 0.387 nan 8.270 nan 0.000 0.433 324 M N 0.742 120.302 119.600 -0.067 0.000 2.108 324 M HA -0.115 4.365 4.480 -0.000 0.000 0.261 324 M C 2.513 178.710 176.300 -0.171 0.000 1.066 324 M CA 1.728 56.921 55.300 -0.178 0.000 1.107 324 M CB -1.322 30.918 32.600 -0.600 0.000 1.356 324 M HN 0.270 nan 8.290 nan 0.000 0.406 325 A N 0.368 123.055 122.820 -0.221 0.000 1.859 325 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 325 A C 2.039 179.559 177.584 -0.106 0.000 1.209 325 A CA 2.269 54.202 52.037 -0.172 0.000 0.639 325 A CB -0.969 17.828 19.000 -0.338 0.000 0.835 325 A HN 0.617 nan 8.150 nan 0.000 0.450 326 E N -0.366 119.774 120.200 -0.099 0.000 2.033 326 E HA -0.232 4.118 4.350 -0.000 0.000 0.199 326 E C 1.960 178.524 176.600 -0.061 0.000 1.011 326 E CA 1.535 57.894 56.400 -0.069 0.000 0.815 326 E CB -0.511 29.151 29.700 -0.065 0.000 0.755 326 E HN 0.696 nan 8.360 nan 0.000 0.451 327 I N 1.213 121.752 120.570 -0.052 0.000 2.236 327 I HA -0.323 3.847 4.170 -0.000 0.000 0.249 327 I C 2.480 178.566 176.117 -0.051 0.000 1.102 327 I CA 1.115 62.395 61.300 -0.033 0.000 1.365 327 I CB -0.307 37.687 38.000 -0.010 0.000 1.051 327 I HN 0.145 nan 8.210 nan 0.000 0.420 328 L N 0.096 121.251 121.223 -0.113 0.000 2.044 328 L HA -0.194 4.146 4.340 -0.000 0.000 0.205 328 L C 2.638 179.443 176.870 -0.108 0.000 1.075 328 L CA 1.464 56.190 54.840 -0.190 0.000 0.747 328 L CB -0.529 41.322 42.059 -0.346 0.000 0.903 328 L HN 0.281 nan 8.230 nan 0.000 0.435 329 E N 0.523 120.677 120.200 -0.077 0.000 2.097 329 E HA -0.267 4.083 4.350 -0.000 0.000 0.196 329 E C 2.069 178.640 176.600 -0.049 0.000 1.000 329 E CA 1.593 57.961 56.400 -0.054 0.000 0.804 329 E CB -0.006 29.664 29.700 -0.051 0.000 0.740 329 E HN 0.439 nan 8.360 nan 0.000 0.454 330 A N 0.669 123.464 122.820 -0.042 0.000 2.014 330 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 330 A C 1.173 178.734 177.584 -0.039 0.000 1.163 330 A CA 0.554 52.563 52.037 -0.045 0.000 0.652 330 A CB -0.623 18.349 19.000 -0.046 0.000 0.808 330 A HN 0.456 nan 8.150 nan 0.000 0.449 331 H N 0.874 119.881 119.070 -0.105 0.000 3.001 331 H HA 0.036 4.592 4.556 -0.000 0.000 0.334 331 H C -1.396 173.876 175.328 -0.095 0.000 1.034 331 H CA -0.566 55.417 56.048 -0.107 0.000 1.420 331 H CB 1.149 30.823 29.762 -0.147 0.000 1.405 331 H HN 0.146 nan 8.280 nan 0.000 0.593 332 P HA -0.092 nan 4.420 nan 0.000 0.215 332 P C 0.933 178.268 177.300 0.059 0.000 1.157 332 P CA 1.236 64.277 63.100 -0.097 0.000 0.859 332 P CB 0.351 31.940 31.700 -0.185 0.000 0.786 333 K N -0.472 120.075 120.400 0.244 0.000 2.515 333 K HA 0.049 4.369 4.320 -0.000 0.000 0.196 333 K C 0.288 176.932 176.600 0.073 0.000 1.038 333 K CA 0.248 56.630 56.287 0.158 0.000 0.967 333 K CB -0.302 32.290 32.500 0.153 0.000 0.780 333 K HN 0.006 nan 8.250 nan 0.000 0.483 334 V N 1.488 121.459 119.914 0.094 0.000 2.334 334 V HA 0.148 4.268 4.120 -0.000 0.000 0.267 334 V C 1.144 177.270 176.094 0.053 0.000 1.040 334 V CA -0.286 62.026 62.300 0.020 0.000 0.866 334 V CB 1.113 32.893 31.823 -0.071 0.000 1.019 334 V HN 0.188 nan 8.190 nan 0.000 0.468 335 R N 2.607 123.162 120.500 0.093 0.000 2.061 335 R HA -0.047 4.293 4.340 -0.000 0.000 0.230 335 R C 0.699 177.049 176.300 0.083 0.000 1.140 335 R CA 1.280 57.431 56.100 0.084 0.000 0.940 335 R CB 0.161 30.532 30.300 0.119 0.000 0.839 335 R HN 0.739 nan 8.270 nan 0.000 0.429 336 H N -1.414 117.686 119.070 0.051 0.000 2.980 336 H HA 0.473 5.029 4.556 -0.000 0.000 0.367 336 H C -1.715 173.607 175.328 -0.009 0.000 1.206 336 H CA -0.867 55.150 56.048 -0.051 0.000 1.126 336 H CB 1.984 31.674 29.762 -0.119 0.000 1.838 336 H HN -0.075 nan 8.280 nan 0.000 0.552 337 V N 3.992 124.123 119.914 0.362 0.000 2.760 337 V HA 0.297 4.417 4.120 -0.000 0.000 0.309 337 V C -1.273 174.813 176.094 -0.014 0.000 1.077 337 V CA -0.674 61.757 62.300 0.219 0.000 0.910 337 V CB 1.800 33.726 31.823 0.171 0.000 1.008 337 V HN 0.596 nan 8.190 nan 0.000 0.424 338 Y N 4.183 124.665 120.300 0.304 0.000 2.335 338 Y HA 0.767 5.317 4.550 -0.000 0.000 0.338 338 Y C -0.644 175.520 175.900 0.441 0.000 0.977 338 Y CA -0.890 57.382 58.100 0.287 0.000 1.114 338 Y CB 1.627 40.216 38.460 0.215 0.000 1.182 338 Y HN 0.630 nan 8.280 nan 0.000 0.463 339 Y N 4.732 125.304 120.300 0.452 0.000 2.243 339 Y HA 0.235 4.785 4.550 -0.000 0.000 0.315 339 Y C -2.576 173.400 175.900 0.126 0.000 1.286 339 Y CA -2.337 55.923 58.100 0.268 0.000 1.230 339 Y CB 1.819 40.380 38.460 0.169 0.000 1.295 339 Y HN 0.284 nan 8.280 nan 0.000 0.401 340 P HA -0.078 nan 4.420 nan 0.000 0.222 340 P C 1.370 178.300 177.300 -0.615 0.000 1.142 340 P CA 2.157 64.887 63.100 -0.616 0.000 0.788 340 P CB 0.274 31.777 31.700 -0.329 0.000 0.767 341 G N -0.855 107.270 108.800 -1.125 0.000 2.421 341 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.217 341 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.217 341 G C 0.563 175.206 174.900 -0.428 0.000 1.143 341 G CA 0.161 44.459 45.100 -1.337 0.000 0.784 341 G HN 0.219 nan 8.290 nan 0.000 0.541 342 L N 0.278 121.405 121.223 -0.160 0.000 2.453 342 L HA 0.180 4.520 4.340 -0.000 0.000 0.261 342 L C 1.650 178.164 176.870 -0.593 0.000 1.179 342 L CA -0.533 54.172 54.840 -0.225 0.000 0.813 342 L CB 0.874 42.923 42.059 -0.015 0.000 1.110 342 L HN 0.149 nan 8.230 nan 0.000 0.466 343 Q N 0.492 119.939 119.800 -0.588 0.000 2.245 343 Q HA -0.073 4.267 4.340 -0.000 0.000 0.201 343 Q C 1.951 177.848 176.000 -0.172 0.000 0.955 343 Q CA 1.282 56.733 55.803 -0.585 0.000 0.870 343 Q CB -0.002 28.566 28.738 -0.284 0.000 0.945 343 Q HN 0.826 nan 8.270 nan 0.000 0.461 344 S N 0.484 116.122 115.700 -0.104 0.000 2.465 344 S HA -0.124 4.346 4.470 -0.000 0.000 0.241 344 S C 0.811 175.447 174.600 0.059 0.000 1.000 344 S CA 0.515 58.699 58.200 -0.027 0.000 0.964 344 S CB -0.416 62.754 63.200 -0.050 0.000 0.763 344 S HN 0.369 nan 8.310 nan 0.000 0.512 345 H N 3.151 122.233 119.070 0.020 0.000 2.767 345 H HA 0.175 4.731 4.556 -0.000 0.000 0.316 345 H C -1.857 173.571 175.328 0.166 0.000 1.059 345 H CA -1.893 54.221 56.048 0.110 0.000 1.461 345 H CB 1.149 30.984 29.762 0.122 0.000 1.475 345 H HN -0.058 nan 8.280 nan 0.000 0.531 346 P HA -0.210 nan 4.420 nan 0.000 0.214 346 P C 0.642 178.199 177.300 0.429 0.000 1.172 346 P CA 1.668 64.896 63.100 0.214 0.000 0.925 346 P CB 0.270 32.015 31.700 0.075 0.000 0.793 347 E N -1.687 118.815 120.200 0.504 0.000 2.368 347 E HA -0.070 4.280 4.350 -0.000 0.000 0.188 347 E C 1.354 178.023 176.600 0.115 0.000 1.061 347 E CA 0.004 56.541 56.400 0.228 0.000 0.933 347 E CB -1.046 28.716 29.700 0.104 0.000 1.091 347 E HN 0.438 nan 8.360 nan 0.000 0.458 348 H N 3.168 122.402 119.070 0.274 0.000 2.357 348 H HA -0.222 4.334 4.556 -0.000 0.000 0.296 348 H C 2.111 177.521 175.328 0.136 0.000 1.108 348 H CA 2.677 58.807 56.048 0.136 0.000 1.273 348 H CB -0.084 29.776 29.762 0.163 0.000 1.367 348 H HN 0.409 nan 8.280 nan 0.000 0.498 349 H N -0.444 118.601 119.070 -0.043 0.000 2.353 349 H HA -0.098 4.458 4.556 -0.000 0.000 0.300 349 H C 2.416 177.697 175.328 -0.078 0.000 1.090 349 H CA 1.607 57.598 56.048 -0.096 0.000 1.327 349 H CB -0.992 28.776 29.762 0.011 0.000 1.383 349 H HN 0.504 nan 8.280 nan 0.000 0.508 350 I N 1.429 121.623 120.570 -0.626 0.000 2.252 350 I HA -0.177 3.993 4.170 -0.000 0.000 0.245 350 I C 3.097 179.098 176.117 -0.193 0.000 1.102 350 I CA 0.981 62.061 61.300 -0.368 0.000 1.385 350 I CB -0.582 37.194 38.000 -0.374 0.000 1.064 350 I HN 0.295 nan 8.210 nan 0.000 0.414 351 A N 1.813 124.533 122.820 -0.168 0.000 1.884 351 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 351 A C 2.362 179.918 177.584 -0.046 0.000 1.197 351 A CA 2.183 54.189 52.037 -0.052 0.000 0.637 351 A CB -0.635 18.425 19.000 0.100 0.000 0.827 351 A HN 0.397 nan 8.150 nan 0.000 0.450 352 K N 0.008 120.368 120.400 -0.066 0.000 2.057 352 K HA -0.208 4.112 4.320 -0.000 0.000 0.207 352 K C 2.161 178.723 176.600 -0.064 0.000 1.049 352 K CA 1.713 57.975 56.287 -0.043 0.000 0.931 352 K CB -0.283 32.159 32.500 -0.096 0.000 0.714 352 K HN 0.762 nan 8.250 nan 0.000 0.440 353 K N 1.624 121.982 120.400 -0.070 0.000 2.097 353 K HA -0.209 4.111 4.320 -0.000 0.000 0.206 353 K C 1.969 178.534 176.600 -0.058 0.000 1.049 353 K CA 1.781 58.038 56.287 -0.050 0.000 0.933 353 K CB -0.028 32.449 32.500 -0.038 0.000 0.717 353 K HN 0.318 nan 8.250 nan 0.000 0.442 354 Q N -0.434 119.319 119.800 -0.079 0.000 2.316 354 Q HA 0.260 4.600 4.340 -0.000 0.000 0.235 354 Q C 0.489 176.425 176.000 -0.107 0.000 0.863 354 Q CA -0.246 55.512 55.803 -0.075 0.000 0.939 354 Q CB 0.269 28.971 28.738 -0.061 0.000 1.108 354 Q HN 0.201 nan 8.270 nan 0.000 0.522 355 M N 1.135 120.636 119.600 -0.166 0.000 2.654 355 M HA 0.297 4.777 4.480 -0.000 0.000 0.310 355 M C 0.323 176.440 176.300 -0.306 0.000 1.211 355 M CA -0.154 54.990 55.300 -0.259 0.000 0.947 355 M CB 2.047 34.410 32.600 -0.397 0.000 1.647 355 M HN 0.131 nan 8.290 nan 0.000 0.481 356 T N -2.649 111.710 114.554 -0.324 0.000 3.043 356 T HA 0.484 4.834 4.350 -0.000 0.000 0.272 356 T C 0.203 174.694 174.700 -0.348 0.000 0.990 356 T CA 0.064 62.007 62.100 -0.261 0.000 0.897 356 T CB 0.198 68.982 68.868 -0.140 0.000 1.111 356 T HN 0.848 nan 8.240 nan 0.000 0.529 357 G N 0.007 108.463 108.800 -0.575 0.000 2.663 357 G HA2 0.559 4.519 3.960 -0.000 0.000 0.299 357 G HA3 0.559 4.519 3.960 -0.000 0.000 0.299 357 G C -1.220 173.134 174.900 -0.911 0.000 1.372 357 G CA -0.871 43.909 45.100 -0.533 0.000 0.781 357 G HN 0.103 nan 8.290 nan 0.000 0.491 358 F N 0.653 120.595 119.950 -0.013 0.000 2.837 358 F HA 0.533 5.060 4.527 -0.000 0.000 0.328 358 F C 1.199 176.976 175.800 -0.038 0.000 1.173 358 F CA 0.066 57.966 58.000 -0.167 0.000 1.160 358 F CB 0.967 39.672 39.000 -0.491 0.000 1.115 358 F HN 1.181 nan 8.300 nan 0.000 0.512 359 G N 0.693 109.599 108.800 0.177 0.000 2.796 359 G HA2 0.024 3.983 3.960 -0.000 0.000 0.226 359 G HA3 0.024 3.983 3.960 -0.000 0.000 0.226 359 G C 0.684 175.860 174.900 0.460 0.000 1.381 359 G CA -0.365 44.880 45.100 0.242 0.000 0.867 359 G HN 0.719 nan 8.290 nan 0.000 0.552 360 G N -0.739 108.397 108.800 0.558 0.000 3.774 360 G HA2 0.721 4.681 3.960 -0.000 0.000 0.287 360 G HA3 0.721 4.681 3.960 -0.000 0.000 0.287 360 G C 0.350 175.667 174.900 0.696 0.000 1.030 360 G CA 1.246 46.726 45.100 0.633 0.000 0.824 360 G HN 1.896 nan 8.290 nan 0.000 0.518 361 A N 0.306 123.505 122.820 0.631 0.000 2.304 361 A HA 0.782 5.102 4.320 -0.000 0.000 0.323 361 A C -1.027 176.814 177.584 0.429 0.000 1.195 361 A CA -0.470 51.819 52.037 0.420 0.000 0.826 361 A CB 1.888 21.050 19.000 0.271 0.000 1.184 361 A HN 0.333 nan 8.150 nan 0.000 0.496 362 V N 2.019 122.131 119.914 0.330 0.000 2.623 362 V HA 0.501 4.621 4.120 -0.000 0.000 0.304 362 V C 0.019 176.319 176.094 0.342 0.000 1.054 362 V CA -0.444 62.101 62.300 0.407 0.000 0.882 362 V CB 2.030 34.123 31.823 0.451 0.000 1.002 362 V HN 0.901 nan 8.190 nan 0.000 0.424 363 S N 4.583 120.489 115.700 0.344 0.000 2.537 363 S HA 0.955 5.425 4.470 -0.000 0.000 0.301 363 S C -0.881 174.038 174.600 0.532 0.000 1.092 363 S CA -0.467 57.862 58.200 0.215 0.000 1.048 363 S CB 1.330 64.532 63.200 0.003 0.000 1.053 363 S HN 0.728 nan 8.310 nan 0.000 0.501 364 F N -0.614 119.543 119.950 0.345 0.000 2.688 364 F HA 0.534 5.061 4.527 -0.000 0.000 0.308 364 F C -1.119 174.855 175.800 0.290 0.000 1.117 364 F CA -1.082 57.136 58.000 0.364 0.000 0.976 364 F CB 0.878 40.017 39.000 0.232 0.000 1.291 364 F HN 0.394 nan 8.300 nan 0.000 0.439 365 E N 2.534 123.029 120.200 0.493 0.000 2.197 365 E HA 0.533 4.883 4.350 -0.000 0.000 0.281 365 E C -0.935 175.863 176.600 0.330 0.000 0.995 365 E CA -1.149 55.449 56.400 0.330 0.000 0.808 365 E CB 2.676 32.561 29.700 0.309 0.000 1.093 365 E HN 0.476 nan 8.360 nan 0.000 0.394 366 V N 2.194 122.256 119.914 0.247 0.000 2.607 366 V HA -0.023 4.097 4.120 -0.000 0.000 0.289 366 V C 0.334 176.493 176.094 0.109 0.000 1.053 366 V CA -0.387 62.010 62.300 0.161 0.000 0.996 366 V CB 1.286 33.175 31.823 0.111 0.000 0.995 366 V HN 0.708 nan 8.190 nan 0.000 0.476 367 D N 3.107 123.549 120.400 0.070 0.000 2.597 367 D HA 0.436 5.076 4.640 -0.000 0.000 0.228 367 D C 0.381 176.715 176.300 0.055 0.000 1.120 367 D CA 0.863 54.900 54.000 0.061 0.000 1.083 367 D CB -0.466 40.362 40.800 0.046 0.000 1.116 367 D HN 0.796 nan 8.370 nan 0.000 0.487 368 G N 1.252 110.093 108.800 0.068 0.000 2.561 368 G HA2 0.302 4.262 3.960 -0.000 0.000 0.310 368 G HA3 0.302 4.262 3.960 -0.000 0.000 0.310 368 G C -1.413 173.530 174.900 0.072 0.000 1.292 368 G CA -0.663 44.476 45.100 0.065 0.000 0.811 368 G HN 0.304 nan 8.290 nan 0.000 0.482 369 D N -0.740 119.702 120.400 0.071 0.000 2.506 369 D HA 0.286 4.926 4.640 -0.000 0.000 0.254 369 D C 1.515 177.863 176.300 0.081 0.000 1.089 369 D CA -0.796 53.248 54.000 0.073 0.000 1.050 369 D CB 1.363 42.202 40.800 0.065 0.000 1.221 369 D HN 0.342 nan 8.370 nan 0.000 0.589 370 L N -0.094 121.182 121.223 0.087 0.000 1.997 370 L HA -0.235 4.105 4.340 -0.000 0.000 0.227 370 L C 2.138 179.048 176.870 0.067 0.000 1.087 370 L CA 1.780 56.674 54.840 0.091 0.000 0.797 370 L CB -0.875 41.259 42.059 0.126 0.000 0.902 370 L HN 0.485 nan 8.230 nan 0.000 0.441 371 L N -0.226 121.035 121.223 0.062 0.000 2.043 371 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 371 L C 2.619 179.522 176.870 0.054 0.000 1.075 371 L CA 2.361 57.228 54.840 0.045 0.000 0.752 371 L CB -1.468 40.618 42.059 0.046 0.000 0.891 371 L HN 0.409 nan 8.230 nan 0.000 0.432 372 T N -0.879 113.716 114.554 0.068 0.000 2.674 372 T HA -0.172 4.178 4.350 -0.000 0.000 0.265 372 T C 1.812 176.584 174.700 0.119 0.000 1.039 372 T CA 1.988 64.137 62.100 0.083 0.000 1.150 372 T CB -0.228 68.685 68.868 0.076 0.000 0.864 372 T HN 0.367 nan 8.240 nan 0.000 0.427 373 T N 2.161 116.790 114.554 0.125 0.000 2.653 373 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 373 T C 2.301 177.113 174.700 0.187 0.000 1.035 373 T CA 1.396 63.606 62.100 0.184 0.000 1.154 373 T CB -0.686 68.267 68.868 0.142 0.000 0.862 373 T HN 0.451 nan 8.240 nan 0.000 0.441 374 A N 1.635 124.507 122.820 0.087 0.000 1.865 374 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 374 A C 2.240 179.848 177.584 0.039 0.000 1.191 374 A CA 1.954 54.005 52.037 0.023 0.000 0.623 374 A CB -0.660 18.328 19.000 -0.021 0.000 0.826 374 A HN 0.415 nan 8.150 nan 0.000 0.444 375 K N -1.625 118.817 120.400 0.070 0.000 2.173 375 K HA -0.225 4.095 4.320 -0.000 0.000 0.207 375 K C 1.740 178.420 176.600 0.132 0.000 1.046 375 K CA 1.858 58.192 56.287 0.078 0.000 0.929 375 K CB -0.365 32.187 32.500 0.087 0.000 0.720 375 K HN 0.541 nan 8.250 nan 0.000 0.453 376 F N 1.337 121.305 119.950 0.031 0.000 2.031 376 F HA -0.217 4.310 4.527 -0.000 0.000 0.295 376 F C 2.095 177.922 175.800 0.045 0.000 1.133 376 F CA 1.778 59.808 58.000 0.050 0.000 1.188 376 F CB -1.164 37.888 39.000 0.086 0.000 0.974 376 F HN -0.115 nan 8.300 nan 0.000 0.473 377 V N -0.071 119.559 119.914 -0.472 0.000 2.324 377 V HA -0.284 3.836 4.120 -0.000 0.000 0.250 377 V C 2.032 177.938 176.094 -0.313 0.000 1.060 377 V CA 2.621 64.574 62.300 -0.579 0.000 1.042 377 V CB -1.152 30.467 31.823 -0.340 0.000 0.650 377 V HN 0.348 nan 8.190 nan 0.000 0.450 378 D N 0.863 121.164 120.400 -0.164 0.000 2.218 378 D HA -0.042 4.598 4.640 -0.000 0.000 0.204 378 D C 2.213 178.461 176.300 -0.085 0.000 0.976 378 D CA 1.748 55.686 54.000 -0.103 0.000 0.853 378 D CB -0.267 40.500 40.800 -0.054 0.000 0.939 378 D HN 0.668 nan 8.370 nan 0.000 0.481 379 A N 0.254 123.032 122.820 -0.071 0.000 1.929 379 A HA 0.012 4.332 4.320 -0.000 0.000 0.216 379 A C 1.238 178.793 177.584 -0.049 0.000 1.176 379 A CA 0.162 52.188 52.037 -0.019 0.000 0.628 379 A CB -0.515 18.529 19.000 0.073 0.000 0.816 379 A HN 0.188 nan 8.150 nan 0.000 0.444 380 L N -0.083 121.063 121.223 -0.128 0.000 2.554 380 L HA -0.052 4.288 4.340 -0.000 0.000 0.293 380 L C 1.262 178.077 176.870 -0.093 0.000 1.252 380 L CA 0.320 55.097 54.840 -0.105 0.000 0.862 380 L CB 0.275 42.219 42.059 -0.191 0.000 1.113 380 L HN 0.312 nan 8.230 nan 0.000 0.510 381 K N 2.274 122.634 120.400 -0.066 0.000 2.450 381 K HA 0.263 4.583 4.320 -0.000 0.000 0.206 381 K C 1.300 177.826 176.600 -0.124 0.000 1.148 381 K CA 0.222 56.457 56.287 -0.085 0.000 1.014 381 K CB 0.878 33.348 32.500 -0.050 0.000 0.966 381 K HN 0.525 nan 8.250 nan 0.000 0.566 382 I N 2.083 122.594 120.570 -0.100 0.000 2.681 382 I HA 0.030 4.200 4.170 -0.000 0.000 0.247 382 I C -1.586 174.395 176.117 -0.226 0.000 1.091 382 I CA -0.521 60.705 61.300 -0.123 0.000 1.442 382 I CB -0.521 37.475 38.000 -0.007 0.000 1.219 382 I HN -0.056 nan 8.210 nan 0.000 0.451 383 P HA -0.019 nan 4.420 nan 0.000 0.272 383 P C -1.380 175.739 177.300 -0.301 0.000 1.223 383 P CA 0.479 63.439 63.100 -0.233 0.000 0.784 383 P CB 0.315 31.777 31.700 -0.396 0.000 0.923 384 Y N 0.343 120.558 120.300 -0.143 0.000 2.310 384 Y HA 0.321 4.871 4.550 -0.000 0.000 0.326 384 Y C 1.069 176.874 175.900 -0.158 0.000 1.151 384 Y CA -0.409 57.618 58.100 -0.122 0.000 1.195 384 Y CB 0.724 39.133 38.460 -0.086 0.000 1.210 384 Y HN 0.134 nan 8.280 nan 0.000 0.483 385 I N 3.653 124.238 120.570 0.024 0.000 2.308 385 I HA 0.549 4.719 4.170 -0.000 0.000 0.293 385 I C 0.016 176.117 176.117 -0.027 0.000 1.078 385 I CA 0.066 61.333 61.300 -0.056 0.000 1.292 385 I CB -0.236 37.715 38.000 -0.081 0.000 1.423 385 I HN 0.687 nan 8.210 nan 0.000 0.493 386 A N 7.281 130.076 122.820 -0.040 0.000 2.549 386 A HA 0.681 5.001 4.320 -0.000 0.000 0.291 386 A C -2.858 174.713 177.584 -0.022 0.000 1.034 386 A CA -1.000 51.016 52.037 -0.034 0.000 0.655 386 A CB 0.781 19.758 19.000 -0.039 0.000 1.299 386 A HN 0.370 nan 8.150 nan 0.000 0.427 387 P HA 0.426 nan 4.420 nan 0.000 0.327 387 P C 0.654 177.979 177.300 0.041 0.000 1.342 387 P CA 1.038 64.159 63.100 0.034 0.000 0.761 387 P CB 0.147 31.864 31.700 0.029 0.000 1.675 388 S N -2.356 113.377 115.700 0.055 0.000 3.678 388 S HA -0.043 4.427 4.470 -0.000 0.000 0.657 388 S C -0.690 173.932 174.600 0.036 0.000 2.117 388 S CA 0.829 58.963 58.200 -0.110 0.000 2.262 388 S CB -1.368 61.720 63.200 -0.186 0.000 0.326 388 S HN 0.604 nan 8.310 nan 0.000 1.652 389 F N -3.046 116.795 119.950 -0.182 0.000 3.032 389 F HA 0.602 5.129 4.527 -0.000 0.000 0.331 389 F C 0.843 176.395 175.800 -0.413 0.000 1.125 389 F CA -0.050 57.825 58.000 -0.208 0.000 0.873 389 F CB 0.531 39.452 39.000 -0.132 0.000 1.374 389 F HN 1.809 nan 8.300 nan 0.000 0.452 390 G N -0.486 108.193 108.800 -0.203 0.000 2.194 390 G HA2 0.178 4.138 3.960 -0.000 0.000 0.236 390 G HA3 0.178 4.138 3.960 -0.000 0.000 0.236 390 G C 0.418 175.226 174.900 -0.153 0.000 0.987 390 G CA 0.090 44.788 45.100 -0.670 0.000 0.635 390 G HN 1.794 nan 8.290 nan 0.000 0.520 391 G N -1.245 107.500 108.800 -0.091 0.000 2.580 391 G HA2 0.410 4.370 3.960 -0.000 0.000 0.278 391 G HA3 0.410 4.370 3.960 -0.000 0.000 0.278 391 G C 1.335 176.240 174.900 0.009 0.000 1.212 391 G CA 0.454 45.524 45.100 -0.050 0.000 0.939 391 G HN 0.632 nan 8.290 nan 0.000 0.513 392 C N -0.499 118.757 119.300 -0.074 0.000 2.425 392 C HA 0.020 4.480 4.460 -0.000 0.000 0.277 392 C C 1.303 176.330 174.990 0.063 0.000 1.280 392 C CA 0.590 59.589 59.018 -0.033 0.000 1.744 392 C CB -0.955 26.701 27.740 -0.139 0.000 1.989 392 C HN 0.659 nan 8.230 nan 0.000 0.491 393 E N 1.003 121.248 120.200 0.075 0.000 2.354 393 E HA 0.262 4.612 4.350 -0.000 0.000 0.269 393 E C 0.092 176.789 176.600 0.162 0.000 1.036 393 E CA 0.197 56.690 56.400 0.155 0.000 0.876 393 E CB 0.504 30.351 29.700 0.244 0.000 1.009 393 E HN 0.214 nan 8.360 nan 0.000 0.416 394 S N 1.716 117.516 115.700 0.167 0.000 2.580 394 S HA 0.460 4.930 4.470 -0.000 0.000 0.274 394 S C 0.099 174.705 174.600 0.010 0.000 1.329 394 S CA -0.425 57.861 58.200 0.144 0.000 1.036 394 S CB 0.245 63.589 63.200 0.239 0.000 0.919 394 S HN 0.306 nan 8.310 nan 0.000 0.515 395 I N 1.902 122.394 120.570 -0.130 0.000 2.769 395 I HA 0.565 4.735 4.170 -0.000 0.000 0.298 395 I C -0.873 174.952 176.117 -0.487 0.000 1.128 395 I CA -0.994 60.187 61.300 -0.199 0.000 1.031 395 I CB 2.118 40.091 38.000 -0.045 0.000 1.235 395 I HN 0.343 nan 8.210 nan 0.000 0.423 396 V N 0.727 120.376 119.914 -0.441 0.000 3.078 396 V HA 0.848 4.968 4.120 -0.000 0.000 0.311 396 V C -1.414 174.524 176.094 -0.259 0.000 1.138 396 V CA -0.531 61.475 62.300 -0.490 0.000 1.007 396 V CB 2.266 33.718 31.823 -0.617 0.000 1.045 396 V HN 0.901 nan 8.190 nan 0.000 0.432 397 D N 0.930 121.204 120.400 -0.211 0.000 2.694 397 D HA 0.216 4.856 4.640 -0.000 0.000 0.260 397 D C -1.451 174.779 176.300 -0.117 0.000 1.250 397 D CA -0.519 53.400 54.000 -0.135 0.000 0.763 397 D CB 2.300 43.052 40.800 -0.079 0.000 1.311 397 D HN 0.610 nan 8.370 nan 0.000 0.420 398 Q N 0.999 120.749 119.800 -0.083 0.000 2.644 398 Q HA 0.301 4.641 4.340 -0.000 0.000 0.245 398 Q C -1.830 174.169 176.000 -0.001 0.000 1.064 398 Q CA -1.996 53.775 55.803 -0.054 0.000 0.860 398 Q CB 1.522 30.227 28.738 -0.055 0.000 1.145 398 Q HN 0.178 nan 8.270 nan 0.000 0.515 399 P HA -0.366 nan 4.420 nan 0.000 0.225 399 P C 0.954 178.388 177.300 0.223 0.000 1.154 399 P CA 2.268 65.433 63.100 0.108 0.000 0.933 399 P CB 0.204 31.897 31.700 -0.011 0.000 0.790 400 A N -1.558 121.343 122.820 0.135 0.000 1.940 400 A HA -0.248 4.072 4.320 -0.000 0.000 0.221 400 A C 2.224 180.039 177.584 0.385 0.000 1.190 400 A CA 2.427 54.605 52.037 0.234 0.000 0.647 400 A CB -1.533 17.582 19.000 0.192 0.000 0.821 400 A HN 0.239 nan 8.150 nan 0.000 0.457 401 I N -3.051 117.642 120.570 0.205 0.000 2.685 401 I HA -0.035 4.135 4.170 -0.000 0.000 0.251 401 I C 2.400 178.568 176.117 0.085 0.000 1.102 401 I CA 0.792 62.141 61.300 0.082 0.000 1.442 401 I CB -0.331 37.496 38.000 -0.288 0.000 1.194 401 I HN 0.238 nan 8.210 nan 0.000 0.448 402 M N 1.438 121.058 119.600 0.033 0.000 2.147 402 M HA -0.253 4.227 4.480 -0.000 0.000 0.253 402 M C 1.596 177.915 176.300 0.032 0.000 1.075 402 M CA 2.182 57.492 55.300 0.016 0.000 1.085 402 M CB -0.603 32.004 32.600 0.011 0.000 1.305 402 M HN 0.333 nan 8.290 nan 0.000 0.409 403 S N -3.400 112.344 115.700 0.074 0.000 3.082 403 S HA 0.278 4.748 4.470 -0.000 0.000 0.253 403 S C 0.078 174.494 174.600 -0.307 0.000 0.961 403 S CA -0.607 57.527 58.200 -0.110 0.000 1.129 403 S CB -0.397 62.663 63.200 -0.234 0.000 1.083 403 S HN 0.483 nan 8.310 nan 0.000 0.605 404 Y N -1.051 119.310 120.300 0.102 0.000 2.729 404 Y HA 0.360 4.910 4.550 -0.000 0.000 0.266 404 Y C 1.118 177.125 175.900 0.177 0.000 1.064 404 Y CA -1.185 56.984 58.100 0.115 0.000 1.251 404 Y CB 0.088 38.612 38.460 0.108 0.000 1.379 404 Y HN 0.488 nan 8.280 nan 0.000 0.569 405 W N 2.995 124.358 121.300 0.104 0.000 2.387 405 W HA -0.185 4.475 4.660 -0.000 0.000 0.272 405 W C 1.187 177.735 176.519 0.049 0.000 1.224 405 W CA 2.013 59.399 57.345 0.068 0.000 1.210 405 W CB 0.227 29.708 29.460 0.036 0.000 1.125 405 W HN 0.337 nan 8.180 nan 0.000 0.572 406 D N 0.298 120.745 120.400 0.079 0.000 2.348 406 D HA -0.108 4.532 4.640 -0.000 0.000 0.216 406 D C 0.917 177.179 176.300 -0.063 0.000 0.970 406 D CA 0.746 54.733 54.000 -0.022 0.000 0.889 406 D CB -0.512 40.290 40.800 0.003 0.000 0.912 406 D HN 0.148 nan 8.370 nan 0.000 0.524 407 L N 0.817 122.023 121.223 -0.029 0.000 2.365 407 L HA 0.263 4.603 4.340 -0.000 0.000 0.267 407 L C 0.789 177.592 176.870 -0.112 0.000 1.033 407 L CA -0.970 53.861 54.840 -0.014 0.000 0.802 407 L CB 1.642 43.774 42.059 0.121 0.000 1.267 407 L HN -0.025 nan 8.230 nan 0.000 0.457 408 S N -0.608 115.042 115.700 -0.084 0.000 2.601 408 S HA 0.068 4.538 4.470 -0.000 0.000 0.271 408 S C 0.537 175.086 174.600 -0.086 0.000 1.305 408 S CA -0.557 57.574 58.200 -0.116 0.000 1.022 408 S CB 1.618 64.768 63.200 -0.083 0.000 0.940 408 S HN 0.645 nan 8.310 nan 0.000 0.525 409 Q N 2.251 121.993 119.800 -0.097 0.000 2.173 409 Q HA -0.194 4.146 4.340 -0.000 0.000 0.208 409 Q C 1.746 177.726 176.000 -0.033 0.000 0.989 409 Q CA 2.608 58.382 55.803 -0.048 0.000 0.872 409 Q CB -0.700 28.017 28.738 -0.036 0.000 0.909 409 Q HN 0.850 nan 8.270 nan 0.000 0.420 410 S N 0.428 116.101 115.700 -0.045 0.000 2.325 410 S HA -0.097 4.373 4.470 -0.000 0.000 0.214 410 S C 1.532 176.089 174.600 -0.071 0.000 1.031 410 S CA 0.882 59.052 58.200 -0.049 0.000 0.972 410 S CB -0.629 62.543 63.200 -0.047 0.000 0.908 410 S HN 0.422 nan 8.310 nan 0.000 0.453 411 D N 1.373 121.729 120.400 -0.072 0.000 2.190 411 D HA -0.096 4.544 4.640 -0.000 0.000 0.200 411 D C 2.072 178.300 176.300 -0.120 0.000 0.992 411 D CA 0.816 54.753 54.000 -0.104 0.000 0.854 411 D CB -0.248 40.524 40.800 -0.045 0.000 0.936 411 D HN 0.316 nan 8.370 nan 0.000 0.462 412 R N 0.388 120.868 120.500 -0.033 0.000 2.073 412 R HA -0.069 4.271 4.340 -0.000 0.000 0.234 412 R C 2.245 178.516 176.300 -0.047 0.000 1.134 412 R CA 1.218 57.325 56.100 0.012 0.000 0.952 412 R CB -0.293 30.028 30.300 0.034 0.000 0.850 412 R HN 0.093 nan 8.270 nan 0.000 0.433 413 A N 1.204 123.988 122.820 -0.059 0.000 2.070 413 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 413 A C 1.957 179.475 177.584 -0.110 0.000 1.159 413 A CA 1.138 53.144 52.037 -0.053 0.000 0.656 413 A CB -0.360 18.617 19.000 -0.038 0.000 0.800 413 A HN 0.230 nan 8.150 nan 0.000 0.453 414 K N -1.646 118.608 120.400 -0.244 0.000 2.360 414 K HA -0.178 4.142 4.320 -0.000 0.000 0.201 414 K C 0.312 176.652 176.600 -0.434 0.000 1.046 414 K CA 1.458 57.498 56.287 -0.410 0.000 0.940 414 K CB -0.168 31.936 32.500 -0.660 0.000 0.748 414 K HN 0.639 nan 8.250 nan 0.000 0.465 415 Y N -1.658 118.649 120.300 0.013 0.000 2.527 415 Y HA 0.278 4.828 4.550 -0.000 0.000 0.247 415 Y C 1.239 177.181 175.900 0.070 0.000 1.138 415 Y CA -0.109 58.010 58.100 0.031 0.000 1.228 415 Y CB 1.163 39.622 38.460 -0.001 0.000 1.252 415 Y HN 0.172 nan 8.280 nan 0.000 0.531 416 G N 0.353 109.232 108.800 0.132 0.000 2.195 416 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.246 416 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.246 416 G C 0.038 175.050 174.900 0.187 0.000 0.984 416 G CA -0.043 45.135 45.100 0.129 0.000 0.633 416 G HN 0.107 nan 8.290 nan 0.000 0.525 417 I N 2.704 123.318 120.570 0.074 0.000 2.574 417 I HA 0.184 4.354 4.170 -0.000 0.000 0.291 417 I C 0.923 177.039 176.117 -0.002 0.000 1.131 417 I CA 0.538 61.799 61.300 -0.064 0.000 1.352 417 I CB -0.557 37.233 38.000 -0.349 0.000 1.431 417 I HN 0.120 nan 8.210 nan 0.000 0.543 418 M N 4.918 124.546 119.600 0.045 0.000 2.367 418 M HA 0.220 4.700 4.480 -0.000 0.000 0.339 418 M C 0.917 177.257 176.300 0.067 0.000 1.177 418 M CA -0.530 54.807 55.300 0.063 0.000 1.068 418 M CB 1.010 33.663 32.600 0.088 0.000 1.602 418 M HN 0.294 nan 8.290 nan 0.000 0.457 419 D N 0.579 121.031 120.400 0.086 0.000 2.403 419 D HA -0.076 4.564 4.640 -0.000 0.000 0.227 419 D C 1.217 177.570 176.300 0.088 0.000 0.995 419 D CA 0.782 54.845 54.000 0.104 0.000 0.928 419 D CB -0.209 40.667 40.800 0.127 0.000 0.887 419 D HN 0.592 nan 8.370 nan 0.000 0.529 420 N N -0.274 118.479 118.700 0.088 0.000 2.258 420 N HA -0.044 4.696 4.740 -0.000 0.000 0.183 420 N C 0.526 176.087 175.510 0.085 0.000 1.029 420 N CA -0.325 52.786 53.050 0.101 0.000 0.857 420 N CB 0.246 38.805 38.487 0.120 0.000 1.008 420 N HN 0.024 nan 8.380 nan 0.000 0.433 421 L N 2.264 123.527 121.223 0.067 0.000 2.628 421 L HA -0.018 4.322 4.340 -0.000 0.000 0.292 421 L C -0.835 175.974 176.870 -0.103 0.000 1.250 421 L CA 0.814 55.655 54.840 0.002 0.000 0.892 421 L CB 0.463 42.505 42.059 -0.028 0.000 1.138 421 L HN -0.185 nan 8.230 nan 0.000 0.502 422 V N 6.337 126.088 119.914 -0.271 0.000 2.668 422 V HA 0.510 4.630 4.120 -0.000 0.000 0.304 422 V C -0.133 175.683 176.094 -0.463 0.000 1.071 422 V CA -0.794 61.271 62.300 -0.391 0.000 0.894 422 V CB 1.967 33.477 31.823 -0.521 0.000 1.008 422 V HN 0.748 nan 8.190 nan 0.000 0.425 423 R N 3.425 123.767 120.500 -0.263 0.000 2.368 423 R HA 0.571 4.911 4.340 -0.000 0.000 0.302 423 R C -1.463 174.769 176.300 -0.113 0.000 1.002 423 R CA -0.460 55.540 56.100 -0.167 0.000 0.929 423 R CB 1.701 31.928 30.300 -0.122 0.000 1.073 423 R HN 0.543 nan 8.270 nan 0.000 0.464 424 F N 1.509 121.353 119.950 -0.178 0.000 2.577 424 F HA 0.180 4.707 4.527 -0.000 0.000 0.344 424 F C -0.309 175.279 175.800 -0.354 0.000 1.145 424 F CA -0.702 57.135 58.000 -0.272 0.000 0.996 424 F CB 1.838 40.647 39.000 -0.320 0.000 1.248 424 F HN 0.331 nan 8.300 nan 0.000 0.447 425 S N 6.732 122.420 115.700 -0.020 0.000 2.409 425 S HA 0.393 4.863 4.470 -0.000 0.000 0.308 425 S C -0.493 174.264 174.600 0.263 0.000 1.080 425 S CA -0.391 57.901 58.200 0.154 0.000 1.081 425 S CB -0.589 62.722 63.200 0.185 0.000 1.009 425 S HN 0.345 nan 8.310 nan 0.000 0.502 426 F N 4.126 124.411 119.950 0.557 0.000 2.541 426 F HA 0.321 4.848 4.527 -0.000 0.000 0.378 426 F C 1.614 177.620 175.800 0.344 0.000 1.068 426 F CA 0.247 58.529 58.000 0.469 0.000 1.199 426 F CB 0.009 39.178 39.000 0.282 0.000 1.091 426 F HN 0.684 nan 8.300 nan 0.000 0.555 427 G N 1.978 111.055 108.800 0.462 0.000 2.467 427 G HA2 0.146 4.106 3.960 -0.000 0.000 0.243 427 G HA3 0.146 4.106 3.960 -0.000 0.000 0.243 427 G C 0.558 175.622 174.900 0.274 0.000 1.521 427 G CA -0.276 45.005 45.100 0.301 0.000 1.055 427 G HN 0.488 nan 8.290 nan 0.000 0.553 428 V N -0.013 120.011 119.914 0.184 0.000 3.477 428 V HA 0.207 4.327 4.120 -0.000 0.000 0.297 428 V C 0.641 176.808 176.094 0.122 0.000 1.433 428 V CA 0.210 62.596 62.300 0.144 0.000 1.052 428 V CB -0.389 31.488 31.823 0.090 0.000 0.895 428 V HN 0.618 nan 8.190 nan 0.000 0.438 429 E N 0.976 121.255 120.200 0.133 0.000 2.455 429 E HA -0.014 4.336 4.350 -0.000 0.000 0.259 429 E C 0.330 176.992 176.600 0.103 0.000 1.245 429 E CA 0.299 56.762 56.400 0.105 0.000 1.013 429 E CB 0.209 29.972 29.700 0.105 0.000 0.978 429 E HN 0.247 nan 8.360 nan 0.000 0.479 430 D N 0.327 120.776 120.400 0.081 0.000 2.390 430 D HA -0.050 4.590 4.640 -0.000 0.000 0.249 430 D C 0.571 176.929 176.300 0.097 0.000 1.144 430 D CA 0.014 54.069 54.000 0.092 0.000 0.880 430 D CB 0.385 41.228 40.800 0.071 0.000 1.182 430 D HN 0.348 nan 8.370 nan 0.000 0.451 431 F N 4.323 124.262 119.950 -0.018 0.000 2.024 431 F HA -0.342 4.185 4.527 -0.000 0.000 0.296 431 F C 1.925 177.698 175.800 -0.045 0.000 1.137 431 F CA 1.894 59.859 58.000 -0.058 0.000 1.200 431 F CB -0.003 38.949 39.000 -0.080 0.000 0.954 431 F HN 0.460 nan 8.300 nan 0.000 0.497 432 D N 0.298 120.729 120.400 0.052 0.000 2.154 432 D HA -0.272 4.368 4.640 -0.000 0.000 0.190 432 D C 1.923 178.138 176.300 -0.140 0.000 1.003 432 D CA 2.040 56.003 54.000 -0.061 0.000 0.849 432 D CB -0.710 40.133 40.800 0.070 0.000 0.942 432 D HN 0.457 nan 8.370 nan 0.000 0.446 433 D N 0.367 120.728 120.400 -0.063 0.000 2.133 433 D HA -0.128 4.512 4.640 -0.000 0.000 0.195 433 D C 2.456 178.712 176.300 -0.073 0.000 0.997 433 D CA 0.584 54.557 54.000 -0.044 0.000 0.840 433 D CB -0.193 40.606 40.800 -0.002 0.000 0.947 433 D HN 0.237 nan 8.370 nan 0.000 0.452 434 L N 0.725 121.875 121.223 -0.122 0.000 1.988 434 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 434 L C 2.592 179.336 176.870 -0.210 0.000 1.071 434 L CA 1.200 55.979 54.840 -0.102 0.000 0.744 434 L CB -0.467 41.537 42.059 -0.093 0.000 0.893 434 L HN -0.042 nan 8.230 nan 0.000 0.433 435 K N 0.593 120.692 120.400 -0.501 0.000 2.015 435 K HA -0.309 4.011 4.320 -0.000 0.000 0.220 435 K C 2.089 178.558 176.600 -0.218 0.000 1.055 435 K CA 2.076 58.068 56.287 -0.491 0.000 0.951 435 K CB -0.408 31.630 32.500 -0.770 0.000 0.725 435 K HN 0.248 nan 8.250 nan 0.000 0.449 436 A N 1.306 124.024 122.820 -0.171 0.000 1.915 436 A HA -0.316 4.004 4.320 -0.000 0.000 0.220 436 A C 1.998 179.564 177.584 -0.031 0.000 1.198 436 A CA 2.497 54.490 52.037 -0.073 0.000 0.647 436 A CB -1.255 17.713 19.000 -0.052 0.000 0.825 436 A HN 0.735 nan 8.150 nan 0.000 0.456 437 D N -0.349 120.038 120.400 -0.021 0.000 2.087 437 D HA -0.149 4.491 4.640 -0.000 0.000 0.192 437 D C 1.794 178.140 176.300 0.077 0.000 0.993 437 D CA 1.719 55.737 54.000 0.029 0.000 0.828 437 D CB -0.295 40.532 40.800 0.046 0.000 0.968 437 D HN 0.495 nan 8.370 nan 0.000 0.448 438 I N 0.099 120.721 120.570 0.087 0.000 2.091 438 I HA -0.314 3.856 4.170 -0.000 0.000 0.239 438 I C 2.574 178.758 176.117 0.113 0.000 1.061 438 I CA 0.878 62.281 61.300 0.171 0.000 1.317 438 I CB -0.401 37.637 38.000 0.062 0.000 1.031 438 I HN 0.139 nan 8.210 nan 0.000 0.401 439 L N 0.219 121.443 121.223 0.003 0.000 1.971 439 L HA -0.293 4.047 4.340 -0.000 0.000 0.215 439 L C 2.804 179.699 176.870 0.041 0.000 1.072 439 L CA 1.749 56.584 54.840 -0.008 0.000 0.758 439 L CB -0.989 41.070 42.059 0.001 0.000 0.889 439 L HN 0.432 nan 8.230 nan 0.000 0.433 440 Q N 0.639 120.468 119.800 0.048 0.000 2.173 440 Q HA -0.280 4.060 4.340 -0.000 0.000 0.208 440 Q C 2.047 178.102 176.000 0.091 0.000 0.989 440 Q CA 2.363 58.200 55.803 0.057 0.000 0.872 440 Q CB -0.142 28.620 28.738 0.041 0.000 0.909 440 Q HN 0.537 nan 8.270 nan 0.000 0.420 441 A N 0.963 123.871 122.820 0.146 0.000 1.897 441 A HA -0.066 4.254 4.320 -0.000 0.000 0.215 441 A C 2.310 180.059 177.584 0.275 0.000 1.181 441 A CA 1.028 53.212 52.037 0.246 0.000 0.620 441 A CB -0.710 18.506 19.000 0.361 0.000 0.821 441 A HN 0.419 nan 8.150 nan 0.000 0.443 442 L N -0.359 120.948 121.223 0.141 0.000 2.191 442 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 442 L C 1.355 178.235 176.870 0.017 0.000 1.103 442 L CA 1.169 55.950 54.840 -0.098 0.000 0.769 442 L CB -0.348 41.457 42.059 -0.422 0.000 0.908 442 L HN 0.304 nan 8.230 nan 0.000 0.438 443 D N -1.331 119.109 120.400 0.068 0.000 2.347 443 D HA -0.076 4.564 4.640 -0.000 0.000 0.215 443 D C 2.091 178.432 176.300 0.068 0.000 0.976 443 D CA 0.543 54.587 54.000 0.074 0.000 0.884 443 D CB 0.252 41.092 40.800 0.067 0.000 0.915 443 D HN 0.058 nan 8.370 nan 0.000 0.526 444 S N -0.156 115.596 115.700 0.086 0.000 2.607 444 S HA 0.080 4.550 4.470 -0.000 0.000 0.224 444 S C 0.900 175.546 174.600 0.077 0.000 0.969 444 S CA 0.143 58.392 58.200 0.082 0.000 0.927 444 S CB -0.000 63.260 63.200 0.101 0.000 0.772 444 S HN 0.276 nan 8.310 nan 0.000 0.533 445 I N 0.000 120.614 120.570 0.073 0.000 2.984 445 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 445 I CA 0.000 61.337 61.300 0.062 0.000 1.566 445 I CB 0.000 38.041 38.000 0.068 0.000 1.214 445 I HN 0.000 nan 8.210 nan 0.000 0.494