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 1poj_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIDYTAAGFT LLQGAHLYAP EDRGICDVLV ANGKIIAVAS NIPSDIVPNC DATA SEQUENCE TVVDLSGQIL CPGFIDQHVH LIGGGGEAGP TTRTPEVALS RLTEAGVTSV DATA SEQUENCE VGLLGTDSIS RHPESLLAKT RALNEEGISA WMLTGAYHVP SRTITGSVEK DATA SEQUENCE DVAIIDRVIG VXCAISDHRS AAPDVYHLAN MAAESRVGGL LGGKPGVTVF DATA SEQUENCE HMGDSKKALQ PIYDLLENCD VPISKLLPTH VNRNVPLFEQ ALEFARKGGT DATA SEQUENCE IDITSSIDEP VAPAEGIARA VQAGIPLARV TLSSDGNGSQ PFFDDEGNLT DATA SEQUENCE HIGVAGFETL LETVQVLVKD YDFSISDALR PLTSSVAGFL NLTGKGEILP DATA SEQUENCE GNDADLLVMT PELRIEQVYA RGKLMVKDGK ACVKGTFE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.317 176.300 0.029 0.000 1.140 1 M CA 0.000 55.314 55.300 0.024 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 I N 2.164 122.717 120.570 -0.029 0.000 8.785 2 I HA -0.231 3.939 4.170 0.000 0.000 0.126 2 I C -0.933 175.086 176.117 -0.163 0.000 1.862 2 I CA 0.939 62.156 61.300 -0.138 0.000 2.038 2 I CB -0.646 37.260 38.000 -0.157 0.000 3.895 2 I HN 0.435 nan 8.210 nan 0.000 0.169 3 D N 5.709 125.935 120.400 -0.290 0.000 2.502 3 D HA 0.612 5.252 4.640 0.000 0.000 0.249 3 D C -0.695 175.448 176.300 -0.261 0.000 1.092 3 D CA -0.389 53.515 54.000 -0.159 0.000 0.839 3 D CB 0.852 41.609 40.800 -0.071 0.000 1.264 3 D HN 0.337 nan 8.370 nan 0.000 0.511 4 Y N 1.952 122.293 120.300 0.069 0.000 2.716 4 Y HA 0.215 4.765 4.550 0.000 0.000 0.260 4 Y C 1.846 177.796 175.900 0.083 0.000 1.141 4 Y CA -0.419 57.743 58.100 0.103 0.000 1.168 4 Y CB 0.615 39.192 38.460 0.195 0.000 1.189 4 Y HN 0.343 nan 8.280 nan 0.000 0.549 5 T N -0.115 114.531 114.554 0.153 0.000 2.746 5 T HA -0.229 4.121 4.350 0.000 0.000 0.267 5 T C 2.349 177.060 174.700 0.019 0.000 1.039 5 T CA 1.549 63.702 62.100 0.088 0.000 1.142 5 T CB -0.226 68.675 68.868 0.054 0.000 0.866 5 T HN 0.532 nan 8.240 nan 0.000 0.444 6 A N 1.598 124.418 122.820 -0.001 0.000 1.986 6 A HA -0.001 4.319 4.320 0.000 0.000 0.220 6 A C 2.621 180.143 177.584 -0.104 0.000 1.171 6 A CA 1.934 53.947 52.037 -0.040 0.000 0.640 6 A CB -1.072 17.908 19.000 -0.033 0.000 0.811 6 A HN 0.535 nan 8.150 nan 0.000 0.451 7 A N -1.187 121.537 122.820 -0.160 0.000 2.019 7 A HA 0.301 4.621 4.320 0.000 0.000 0.219 7 A C 2.023 179.314 177.584 -0.489 0.000 1.164 7 A CA 1.486 53.264 52.037 -0.431 0.000 0.644 7 A CB -1.333 17.199 19.000 -0.780 0.000 0.805 7 A HN 2.055 nan 8.150 nan 0.000 0.449 8 G N -1.116 107.526 108.800 -0.264 0.000 2.371 8 G HA2 -0.260 3.700 3.960 0.000 0.000 0.299 8 G HA3 -0.260 3.700 3.960 0.000 0.000 0.299 8 G C -0.088 174.732 174.900 -0.133 0.000 1.014 8 G CA 0.150 45.169 45.100 -0.135 0.000 1.097 8 G HN 0.366 nan 8.290 nan 0.000 0.512 9 F N 0.251 120.212 119.950 0.019 0.000 2.518 9 F HA 0.454 4.981 4.527 -0.000 0.000 0.359 9 F C 1.253 177.050 175.800 -0.006 0.000 1.118 9 F CA 0.873 58.873 58.000 -0.000 0.000 1.287 9 F CB 1.138 40.130 39.000 -0.014 0.000 1.132 9 F HN 0.135 nan 8.300 nan 0.000 0.587 10 T N 4.810 119.485 114.554 0.202 0.000 3.143 10 T HA 0.231 4.581 4.350 0.000 0.000 0.312 10 T C -1.215 173.502 174.700 0.029 0.000 0.986 10 T CA -0.586 61.562 62.100 0.079 0.000 1.024 10 T CB 1.359 70.237 68.868 0.017 0.000 1.030 10 T HN 0.315 nan 8.240 nan 0.000 0.448 11 L N 5.033 126.261 121.223 0.009 0.000 2.272 11 L HA 0.525 4.865 4.340 0.000 0.000 0.284 11 L C -0.990 175.857 176.870 -0.037 0.000 1.045 11 L CA -0.723 54.106 54.840 -0.018 0.000 0.842 11 L CB 0.039 42.086 42.059 -0.019 0.000 1.224 11 L HN 0.686 nan 8.230 nan 0.000 0.430 12 L N 6.132 127.315 121.223 -0.067 0.000 2.270 12 L HA 0.361 4.701 4.340 0.000 0.000 0.286 12 L C 0.424 177.271 176.870 -0.039 0.000 1.059 12 L CA -0.190 54.602 54.840 -0.079 0.000 0.839 12 L CB 0.863 42.827 42.059 -0.158 0.000 1.221 12 L HN 0.611 nan 8.230 nan 0.000 0.431 13 Q N 1.393 121.183 119.800 -0.017 0.000 2.378 13 Q HA 0.711 5.051 4.340 0.000 0.000 0.276 13 Q C 0.669 176.673 176.000 0.007 0.000 1.083 13 Q CA -0.547 55.252 55.803 -0.007 0.000 0.856 13 Q CB 1.777 30.509 28.738 -0.010 0.000 1.383 13 Q HN 0.563 nan 8.270 nan 0.000 0.458 14 G N -0.623 108.181 108.800 0.007 0.000 2.203 14 G HA2 -0.219 3.741 3.960 0.000 0.000 0.263 14 G HA3 -0.219 3.741 3.960 0.000 0.000 0.263 14 G C 0.085 175.006 174.900 0.035 0.000 1.012 14 G CA 0.328 45.437 45.100 0.014 0.000 0.749 14 G HN 1.011 nan 8.290 nan 0.000 0.512 15 A N -0.814 122.036 122.820 0.050 0.000 2.306 15 A HA 0.731 5.051 4.320 0.000 0.000 0.330 15 A C 0.026 177.701 177.584 0.152 0.000 1.146 15 A CA -0.212 51.882 52.037 0.096 0.000 0.827 15 A CB 0.677 19.730 19.000 0.088 0.000 1.178 15 A HN 0.793 nan 8.150 nan 0.000 0.490 16 H N 1.633 120.761 119.070 0.096 0.000 2.934 16 H HA 0.369 4.925 4.556 0.000 0.000 0.273 16 H C -0.527 174.911 175.328 0.183 0.000 1.121 16 H CA -0.688 55.432 56.048 0.120 0.000 1.451 16 H CB 0.313 30.201 29.762 0.210 0.000 1.469 16 H HN 0.547 nan 8.280 nan 0.000 0.476 17 L N 6.315 127.723 121.223 0.309 0.000 2.349 17 L HA 0.164 4.504 4.340 0.000 0.000 0.275 17 L C -1.561 175.335 176.870 0.043 0.000 1.115 17 L CA -0.059 54.894 54.840 0.189 0.000 0.820 17 L CB 0.141 42.252 42.059 0.087 0.000 1.135 17 L HN 0.578 nan 8.230 nan 0.000 0.445 18 Y N 4.306 124.622 120.300 0.026 0.000 2.402 18 Y HA 0.522 5.072 4.550 0.000 0.000 0.325 18 Y C 0.604 176.517 175.900 0.022 0.000 1.009 18 Y CA -0.461 57.642 58.100 0.006 0.000 1.278 18 Y CB 1.684 40.122 38.460 -0.037 0.000 1.105 18 Y HN 0.715 nan 8.280 nan 0.000 0.476 19 A N 4.285 127.172 122.820 0.111 0.000 2.307 19 A HA 0.180 4.500 4.320 0.000 0.000 0.218 19 A C -1.060 176.574 177.584 0.084 0.000 1.228 19 A CA -0.294 51.795 52.037 0.085 0.000 0.857 19 A CB -0.663 18.366 19.000 0.049 0.000 0.897 19 A HN 0.491 nan 8.150 nan 0.000 0.495 20 P HA -0.090 nan 4.420 nan 0.000 0.221 20 P C 0.160 177.541 177.300 0.136 0.000 1.150 20 P CA 0.582 63.771 63.100 0.148 0.000 0.800 20 P CB 0.008 31.790 31.700 0.136 0.000 0.787 21 E N 1.377 121.620 120.200 0.071 0.000 2.568 21 E HA -0.055 4.295 4.350 0.000 0.000 0.262 21 E C 0.326 176.900 176.600 -0.043 0.000 0.961 21 E CA 0.521 56.937 56.400 0.027 0.000 0.945 21 E CB -0.421 29.285 29.700 0.010 0.000 0.924 21 E HN 0.042 nan 8.360 nan 0.000 0.467 22 D N 2.846 123.183 120.400 -0.105 0.000 2.349 22 D HA -0.043 4.598 4.640 0.000 0.000 0.266 22 D C -0.108 176.088 176.300 -0.173 0.000 1.293 22 D CA 0.113 53.923 54.000 -0.316 0.000 0.926 22 D CB 0.400 41.073 40.800 -0.211 0.000 1.090 22 D HN 0.182 nan 8.370 nan 0.000 0.502 23 R N 2.905 123.306 120.500 -0.165 0.000 2.507 23 R HA 0.310 4.650 4.340 0.000 0.000 0.298 23 R C 1.130 177.391 176.300 -0.065 0.000 0.999 23 R CA 0.110 56.165 56.100 -0.074 0.000 1.082 23 R CB -0.089 30.188 30.300 -0.037 0.000 1.246 23 R HN 0.704 nan 8.270 nan 0.000 0.553 24 G N 1.569 110.320 108.800 -0.082 0.000 2.740 24 G HA2 -0.321 3.639 3.960 0.000 0.000 0.250 24 G HA3 -0.321 3.639 3.960 0.000 0.000 0.250 24 G C -0.210 174.589 174.900 -0.169 0.000 1.358 24 G CA -0.466 44.515 45.100 -0.198 0.000 0.897 24 G HN 0.222 nan 8.290 nan 0.000 0.567 25 I N 1.214 121.646 120.570 -0.229 0.000 2.452 25 I HA 0.480 4.650 4.170 0.000 0.000 0.287 25 I C 1.200 177.286 176.117 -0.052 0.000 1.079 25 I CA 0.545 61.777 61.300 -0.114 0.000 1.387 25 I CB -0.043 37.890 38.000 -0.112 0.000 1.404 25 I HN 1.152 nan 8.210 nan 0.000 0.522 26 C N 3.475 122.767 119.300 -0.013 0.000 3.312 26 C HA 0.616 5.076 4.460 0.000 0.000 0.332 26 C C -1.048 173.942 174.990 -0.001 0.000 1.340 26 C CA -0.943 58.068 59.018 -0.012 0.000 1.265 26 C CB 1.589 29.319 27.740 -0.016 0.000 1.563 26 C HN 0.706 nan 8.230 nan 0.000 0.471 27 D N 0.322 120.717 120.400 -0.008 0.000 2.432 27 D HA 0.671 5.312 4.640 0.000 0.000 0.258 27 D C -0.661 175.631 176.300 -0.013 0.000 1.146 27 D CA -0.172 53.822 54.000 -0.011 0.000 1.015 27 D CB 1.645 42.435 40.800 -0.017 0.000 1.107 27 D HN 0.655 nan 8.370 nan 0.000 0.529 28 V N 1.117 121.018 119.914 -0.022 0.000 2.567 28 V HA 0.208 4.328 4.120 0.000 0.000 0.298 28 V C -0.353 175.723 176.094 -0.030 0.000 1.047 28 V CA -0.739 61.546 62.300 -0.026 0.000 0.880 28 V CB 1.967 33.768 31.823 -0.037 0.000 1.009 28 V HN 0.337 nan 8.190 nan 0.000 0.429 29 L N 5.338 126.555 121.223 -0.010 0.000 2.276 29 L HA 0.676 5.016 4.340 0.000 0.000 0.286 29 L C -0.857 176.030 176.870 0.029 0.000 1.061 29 L CA -0.370 54.476 54.840 0.011 0.000 0.807 29 L CB 1.637 43.708 42.059 0.020 0.000 1.177 29 L HN 0.467 nan 8.230 nan 0.000 0.429 30 V N 4.483 124.419 119.914 0.037 0.000 2.448 30 V HA 0.770 4.890 4.120 0.000 0.000 0.295 30 V C -0.153 175.985 176.094 0.072 0.000 1.025 30 V CA -0.461 61.856 62.300 0.028 0.000 0.859 30 V CB 1.596 33.399 31.823 -0.034 0.000 0.988 30 V HN 0.872 nan 8.190 nan 0.000 0.431 31 A N 3.468 126.308 122.820 0.033 0.000 2.455 31 A HA 0.693 5.014 4.320 0.000 0.000 0.300 31 A C 0.188 177.704 177.584 -0.113 0.000 1.040 31 A CA -0.510 51.474 52.037 -0.088 0.000 0.697 31 A CB 0.788 19.761 19.000 -0.046 0.000 1.265 31 A HN 0.988 nan 8.150 nan 0.000 0.407 32 N N 0.735 119.331 118.700 -0.173 0.000 2.735 32 N HA -0.222 4.519 4.740 0.000 0.000 0.248 32 N C 0.898 176.376 175.510 -0.053 0.000 1.083 32 N CA 1.314 54.297 53.050 -0.110 0.000 0.703 32 N CB -0.765 37.664 38.487 -0.098 0.000 1.005 32 N HN 2.231 nan 8.380 nan 0.000 0.550 33 G N -0.988 107.790 108.800 -0.038 0.000 2.168 33 G HA2 -0.353 3.607 3.960 0.000 0.000 0.257 33 G HA3 -0.353 3.607 3.960 0.000 0.000 0.257 33 G C -0.148 174.753 174.900 0.001 0.000 0.997 33 G CA 0.879 45.975 45.100 -0.008 0.000 0.708 33 G HN 0.345 nan 8.290 nan 0.000 0.520 34 K N -0.391 120.007 120.400 -0.004 0.000 2.385 34 K HA 0.581 4.901 4.320 0.000 0.000 0.248 34 K C 0.230 176.837 176.600 0.012 0.000 0.955 34 K CA -1.072 55.220 56.287 0.009 0.000 0.816 34 K CB 1.933 34.438 32.500 0.009 0.000 1.250 34 K HN 0.156 nan 8.250 nan 0.000 0.434 35 I N 3.939 124.519 120.570 0.015 0.000 2.379 35 I HA 0.117 4.287 4.170 0.000 0.000 0.290 35 I C 1.598 177.729 176.117 0.023 0.000 1.063 35 I CA 0.026 61.334 61.300 0.014 0.000 1.351 35 I CB 0.248 38.255 38.000 0.012 0.000 1.410 35 I HN 0.583 nan 8.210 nan 0.000 0.505 36 I N 3.279 123.868 120.570 0.032 0.000 4.018 36 I HA 0.608 4.778 4.170 0.000 0.000 0.337 36 I C 0.515 176.650 176.117 0.030 0.000 1.327 36 I CA -0.068 61.256 61.300 0.040 0.000 1.100 36 I CB 0.466 38.508 38.000 0.070 0.000 1.025 36 I HN 0.504 nan 8.210 nan 0.000 0.396 37 A N 0.845 123.677 122.820 0.020 0.000 2.547 37 A HA 0.673 4.993 4.320 0.000 0.000 0.298 37 A C -1.322 176.263 177.584 0.002 0.000 1.062 37 A CA -0.373 51.670 52.037 0.010 0.000 0.748 37 A CB 1.402 20.406 19.000 0.006 0.000 1.288 37 A HN -0.012 nan 8.150 nan 0.000 0.396 38 V N 1.256 121.171 119.914 0.000 0.000 2.419 38 V HA 0.854 4.974 4.120 0.000 0.000 0.287 38 V C 0.254 176.344 176.094 -0.006 0.000 1.017 38 V CA 0.417 62.716 62.300 -0.002 0.000 0.844 38 V CB 0.760 32.585 31.823 0.002 0.000 1.011 38 V HN 2.057 nan 8.190 nan 0.000 0.429 39 A N 3.137 125.951 122.820 -0.010 0.000 2.536 39 A HA 0.875 5.195 4.320 0.000 0.000 0.293 39 A C -0.858 176.717 177.584 -0.016 0.000 1.119 39 A CA -0.513 51.516 52.037 -0.013 0.000 0.654 39 A CB 1.725 20.716 19.000 -0.014 0.000 1.291 39 A HN 0.646 nan 8.150 nan 0.000 0.439 40 S N 0.014 115.702 115.700 -0.020 0.000 2.442 40 S HA 0.578 5.048 4.470 0.000 0.000 0.297 40 S C -0.007 174.579 174.600 -0.022 0.000 1.131 40 S CA 0.143 58.330 58.200 -0.022 0.000 1.092 40 S CB -0.553 62.631 63.200 -0.027 0.000 0.998 40 S HN 0.882 nan 8.310 nan 0.000 0.478 41 N N 2.505 121.192 118.700 -0.022 0.000 3.022 41 N HA -0.115 4.625 4.740 0.000 0.000 0.246 41 N C -0.823 174.671 175.510 -0.026 0.000 1.119 41 N CA 0.093 53.129 53.050 -0.023 0.000 0.681 41 N CB -1.266 37.207 38.487 -0.022 0.000 1.037 41 N HN 0.566 nan 8.380 nan 0.000 0.561 42 I N 1.467 122.021 120.570 -0.028 0.000 2.517 42 I HA 0.113 4.283 4.170 0.000 0.000 0.285 42 I C -1.688 174.404 176.117 -0.041 0.000 1.106 42 I CA -1.259 60.020 61.300 -0.034 0.000 1.402 42 I CB 0.261 38.240 38.000 -0.034 0.000 1.399 42 I HN -0.134 nan 8.210 nan 0.000 0.535 43 P HA -0.073 nan 4.420 nan 0.000 0.260 43 P C 0.798 178.060 177.300 -0.063 0.000 1.185 43 P CA 0.340 63.409 63.100 -0.052 0.000 0.763 43 P CB 0.668 32.334 31.700 -0.056 0.000 0.776 44 S N 2.987 118.655 115.700 -0.052 0.000 2.462 44 S HA -0.182 4.288 4.470 0.000 0.000 0.243 44 S C 1.146 175.702 174.600 -0.074 0.000 1.003 44 S CA 1.780 59.948 58.200 -0.053 0.000 0.970 44 S CB -0.563 62.615 63.200 -0.037 0.000 0.762 44 S HN 0.590 nan 8.310 nan 0.000 0.510 45 D N -0.411 119.939 120.400 -0.084 0.000 2.479 45 D HA 0.065 4.705 4.640 0.000 0.000 0.218 45 D C 1.305 177.520 176.300 -0.142 0.000 1.177 45 D CA -0.342 53.595 54.000 -0.105 0.000 0.830 45 D CB -0.700 40.052 40.800 -0.079 0.000 1.014 45 D HN 0.420 nan 8.370 nan 0.000 0.503 46 I N 1.429 121.912 120.570 -0.145 0.000 2.399 46 I HA -0.159 4.012 4.170 0.000 0.000 0.254 46 I C 0.367 176.332 176.117 -0.254 0.000 1.146 46 I CA 0.926 62.127 61.300 -0.165 0.000 1.412 46 I CB 0.050 37.966 38.000 -0.141 0.000 1.076 46 I HN 0.123 nan 8.210 nan 0.000 0.432 47 V N -2.943 116.757 119.914 -0.356 0.000 3.049 47 V HA 0.656 4.776 4.120 0.000 0.000 0.309 47 V C -2.732 173.049 176.094 -0.522 0.000 1.148 47 V CA -1.681 60.273 62.300 -0.577 0.000 0.990 47 V CB 1.227 32.398 31.823 -1.087 0.000 1.039 47 V HN -0.047 nan 8.190 nan 0.000 0.430 48 P HA 0.298 nan 4.420 nan 0.000 0.274 48 P C -0.046 177.156 177.300 -0.164 0.000 1.246 48 P CA 0.107 62.962 63.100 -0.408 0.000 0.795 48 P CB 0.158 31.389 31.700 -0.782 0.000 1.006 49 N N -2.797 115.895 118.700 -0.014 0.000 2.666 49 N HA -0.213 4.527 4.740 0.000 0.000 0.248 49 N C 0.294 175.882 175.510 0.130 0.000 1.118 49 N CA -0.009 53.104 53.050 0.104 0.000 0.722 49 N CB -1.763 36.852 38.487 0.213 0.000 1.050 49 N HN 0.498 nan 8.380 nan 0.000 0.550 50 C N 0.854 120.177 119.300 0.038 0.000 2.605 50 C HA 0.292 4.752 4.460 0.000 0.000 0.404 50 C C 0.915 175.942 174.990 0.061 0.000 1.284 50 C CA 0.088 59.145 59.018 0.065 0.000 2.199 50 C CB 0.233 27.934 27.740 -0.065 0.000 2.647 50 C HN 0.322 nan 8.230 nan 0.000 0.604 51 T N 5.491 120.095 114.554 0.083 0.000 2.772 51 T HA 0.447 4.798 4.350 0.000 0.000 0.288 51 T C -0.399 174.326 174.700 0.042 0.000 0.994 51 T CA -0.305 61.832 62.100 0.062 0.000 0.951 51 T CB 0.988 69.903 68.868 0.077 0.000 0.933 51 T HN 0.592 nan 8.240 nan 0.000 0.447 52 V N 4.081 124.012 119.914 0.027 0.000 2.439 52 V HA 0.439 4.559 4.120 0.000 0.000 0.282 52 V C 0.026 176.136 176.094 0.026 0.000 1.039 52 V CA -0.774 61.535 62.300 0.015 0.000 0.913 52 V CB 1.640 33.465 31.823 0.004 0.000 0.983 52 V HN 0.671 nan 8.190 nan 0.000 0.460 53 V N 3.193 123.121 119.914 0.023 0.000 2.334 53 V HA 0.277 4.397 4.120 0.000 0.000 0.281 53 V C 0.012 176.124 176.094 0.030 0.000 1.016 53 V CA -0.518 61.807 62.300 0.041 0.000 0.832 53 V CB 1.546 33.407 31.823 0.062 0.000 0.999 53 V HN 0.902 nan 8.190 nan 0.000 0.439 54 D N 4.695 125.115 120.400 0.033 0.000 2.489 54 D HA 0.134 4.774 4.640 0.000 0.000 0.237 54 D C 0.787 177.109 176.300 0.036 0.000 1.212 54 D CA 0.156 54.173 54.000 0.027 0.000 1.058 54 D CB 0.357 41.172 40.800 0.024 0.000 1.098 54 D HN 0.524 nan 8.370 nan 0.000 0.509 55 L N 1.530 122.775 121.223 0.037 0.000 2.627 55 L HA 0.078 4.418 4.340 0.000 0.000 0.232 55 L C 1.194 178.092 176.870 0.047 0.000 1.150 55 L CA -0.190 54.679 54.840 0.048 0.000 0.917 55 L CB -0.213 41.875 42.059 0.049 0.000 1.104 55 L HN 0.177 nan 8.230 nan 0.000 0.445 56 S N 0.584 116.307 115.700 0.037 0.000 2.596 56 S HA 0.230 4.700 4.470 0.000 0.000 0.298 56 S C 1.314 175.940 174.600 0.044 0.000 1.255 56 S CA 0.921 59.143 58.200 0.037 0.000 1.083 56 S CB 0.148 63.363 63.200 0.025 0.000 0.837 56 S HN 0.694 nan 8.310 nan 0.000 0.499 57 G N 3.861 112.695 108.800 0.056 0.000 2.259 57 G HA2 -0.186 3.774 3.960 0.000 0.000 0.217 57 G HA3 -0.186 3.774 3.960 0.000 0.000 0.217 57 G C 0.036 174.981 174.900 0.076 0.000 1.001 57 G CA 0.154 45.291 45.100 0.062 0.000 0.627 57 G HN 0.702 nan 8.290 nan 0.000 0.501 58 Q N 0.099 119.945 119.800 0.077 0.000 2.169 58 Q HA 0.823 5.163 4.340 0.000 0.000 0.234 58 Q C 0.484 176.548 176.000 0.108 0.000 0.980 58 Q CA -0.312 55.538 55.803 0.078 0.000 0.941 58 Q CB 1.105 29.883 28.738 0.065 0.000 1.199 58 Q HN 0.474 nan 8.270 nan 0.000 0.496 59 I N 0.830 121.450 120.570 0.084 0.000 2.562 59 I HA 0.415 4.585 4.170 0.000 0.000 0.301 59 I C -1.056 175.108 176.117 0.078 0.000 1.003 59 I CA -1.042 60.316 61.300 0.097 0.000 1.127 59 I CB 1.518 39.504 38.000 -0.023 0.000 1.304 59 I HN 0.300 nan 8.210 nan 0.000 0.446 60 L N 7.024 128.320 121.223 0.121 0.000 2.362 60 L HA 0.763 5.103 4.340 0.000 0.000 0.275 60 L C -0.666 176.264 176.870 0.099 0.000 0.998 60 L CA -0.081 54.812 54.840 0.087 0.000 0.820 60 L CB 1.400 43.507 42.059 0.080 0.000 1.270 60 L HN 0.937 nan 8.230 nan 0.000 0.415 61 C N 2.519 121.844 119.300 0.042 0.000 3.318 61 C HA 0.771 5.231 4.460 0.000 0.000 0.322 61 C C -2.776 172.211 174.990 -0.005 0.000 1.398 61 C CA -1.622 57.423 59.018 0.045 0.000 1.339 61 C CB 1.725 29.482 27.740 0.029 0.000 1.668 61 C HN 0.760 nan 8.230 nan 0.000 0.462 62 P HA 0.320 nan 4.420 nan 0.000 0.269 62 P C 0.488 177.729 177.300 -0.099 0.000 1.209 62 P CA 1.029 64.126 63.100 -0.004 0.000 0.776 62 P CB 0.363 32.092 31.700 0.049 0.000 0.876 63 G N 1.831 110.576 108.800 -0.092 0.000 2.716 63 G HA2 0.256 4.216 3.960 0.000 0.000 0.251 63 G HA3 0.256 4.216 3.960 0.000 0.000 0.251 63 G C -0.567 174.274 174.900 -0.097 0.000 1.224 63 G CA -0.405 44.578 45.100 -0.195 0.000 0.891 63 G HN 0.286 nan 8.290 nan 0.000 0.561 64 F N -0.925 119.068 119.950 0.071 0.000 2.371 64 F HA 0.490 5.017 4.527 0.000 0.000 0.329 64 F C 0.788 176.647 175.800 0.098 0.000 1.107 64 F CA -1.051 56.997 58.000 0.080 0.000 1.137 64 F CB 1.308 40.355 39.000 0.080 0.000 1.214 64 F HN 0.081 nan 8.300 nan 0.000 0.536 65 I N 2.190 122.957 120.570 0.328 0.000 2.390 65 I HA 0.185 4.355 4.170 0.000 0.000 0.283 65 I C -0.812 175.424 176.117 0.199 0.000 1.016 65 I CA -0.588 60.853 61.300 0.235 0.000 1.151 65 I CB 1.203 39.312 38.000 0.182 0.000 1.293 65 I HN 0.351 nan 8.210 nan 0.000 0.458 66 D N 6.475 127.002 120.400 0.212 0.000 2.428 66 D HA 0.127 4.767 4.640 0.000 0.000 0.221 66 D C 0.401 176.810 176.300 0.182 0.000 1.123 66 D CA -0.320 53.794 54.000 0.191 0.000 0.869 66 D CB 1.070 42.024 40.800 0.257 0.000 1.032 66 D HN 0.560 nan 8.370 nan 0.000 0.506 67 Q N 2.223 122.111 119.800 0.147 0.000 2.297 67 Q HA 0.168 4.508 4.340 0.000 0.000 0.265 67 Q C -0.552 175.559 176.000 0.186 0.000 0.904 67 Q CA -0.285 55.607 55.803 0.149 0.000 0.969 67 Q CB 0.078 28.888 28.738 0.119 0.000 1.115 67 Q HN 0.325 nan 8.270 nan 0.000 0.433 68 H N -0.760 118.320 119.070 0.017 0.000 2.980 68 H HA 0.358 4.914 4.556 0.000 0.000 0.254 68 H C -2.002 173.285 175.328 -0.068 0.000 1.406 68 H CA -0.337 55.679 56.048 -0.054 0.000 1.479 68 H CB 0.448 30.161 29.762 -0.083 0.000 2.097 68 H HN 0.161 nan 8.280 nan 0.000 0.658 69 V N 3.068 122.877 119.914 -0.176 0.000 2.638 69 V HA 0.173 4.293 4.120 0.000 0.000 0.306 69 V C 0.210 176.171 176.094 -0.222 0.000 1.052 69 V CA -0.883 61.352 62.300 -0.107 0.000 0.885 69 V CB 1.840 33.769 31.823 0.178 0.000 0.999 69 V HN 0.658 nan 8.190 nan 0.000 0.424 70 H N 5.491 124.550 119.070 -0.020 0.000 3.319 70 H HA 0.227 4.783 4.556 0.000 0.000 0.213 70 H C 1.484 176.833 175.328 0.036 0.000 1.782 70 H CA 0.005 56.044 56.048 -0.016 0.000 1.339 70 H CB 0.080 29.823 29.762 -0.032 0.000 1.651 70 H HN 0.557 nan 8.280 nan 0.000 0.622 71 L N 0.509 121.790 121.223 0.098 0.000 2.113 71 L HA -0.299 4.042 4.340 0.000 0.000 0.221 71 L C 2.226 179.152 176.870 0.094 0.000 1.084 71 L CA 1.935 56.835 54.840 0.101 0.000 0.787 71 L CB -0.403 41.694 42.059 0.064 0.000 0.893 71 L HN 0.496 nan 8.230 nan 0.000 0.440 72 I N -3.753 116.870 120.570 0.088 0.000 3.860 72 I HA 0.458 4.628 4.170 0.000 0.000 0.319 72 I C 0.896 177.054 176.117 0.068 0.000 1.279 72 I CA 0.384 61.726 61.300 0.071 0.000 1.220 72 I CB 0.133 38.169 38.000 0.060 0.000 1.027 72 I HN 0.195 nan 8.210 nan 0.000 0.428 73 G N 0.069 108.922 108.800 0.089 0.000 2.381 73 G HA2 0.364 4.325 3.960 0.000 0.000 0.672 73 G HA3 0.364 4.325 3.960 0.000 0.000 0.672 73 G C -0.674 174.225 174.900 -0.001 0.000 1.324 73 G CA -0.566 44.564 45.100 0.049 0.000 0.975 73 G HN 0.681 nan 8.290 nan 0.000 0.593 74 G N -1.845 106.897 108.800 -0.096 0.000 2.772 74 G HA2 1.011 4.971 3.960 0.000 0.000 0.284 74 G HA3 1.011 4.971 3.960 0.000 0.000 0.284 74 G C 0.898 175.680 174.900 -0.197 0.000 1.217 74 G CA 1.339 46.295 45.100 -0.239 0.000 0.831 74 G HN 2.833 nan 8.290 nan 0.000 0.523 75 G N -1.692 106.957 108.800 -0.251 0.000 2.642 75 G HA2 0.417 4.378 3.960 0.000 0.000 0.231 75 G HA3 0.417 4.378 3.960 0.000 0.000 0.231 75 G C 1.351 176.165 174.900 -0.143 0.000 1.338 75 G CA 1.476 46.474 45.100 -0.169 0.000 0.883 75 G HN 2.771 nan 8.290 nan 0.000 0.570 76 G N -2.375 106.368 108.800 -0.094 0.000 2.231 76 G HA2 -0.084 3.876 3.960 0.000 0.000 0.206 76 G HA3 -0.084 3.876 3.960 0.000 0.000 0.206 76 G C 0.798 175.666 174.900 -0.053 0.000 0.996 76 G CA 0.939 45.994 45.100 -0.075 0.000 0.645 76 G HN 1.300 nan 8.290 nan 0.000 0.498 77 E N 0.440 120.613 120.200 -0.044 0.000 2.209 77 E HA 0.251 4.601 4.350 0.000 0.000 0.196 77 E C 1.948 178.571 176.600 0.039 0.000 0.993 77 E CA 1.477 57.891 56.400 0.022 0.000 0.819 77 E CB -0.055 29.700 29.700 0.092 0.000 0.745 77 E HN 1.043 nan 8.360 nan 0.000 0.477 78 A N 0.010 122.830 122.820 0.000 0.000 2.985 78 A HA 0.637 4.957 4.320 0.000 0.000 0.303 78 A C 0.413 177.992 177.584 -0.009 0.000 1.048 78 A CA 0.103 52.139 52.037 -0.002 0.000 1.016 78 A CB -0.398 18.587 19.000 -0.025 0.000 1.118 78 A HN 0.181 nan 8.150 nan 0.000 0.529 79 G N 0.267 109.062 108.800 -0.008 0.000 2.655 79 G HA2 -0.058 3.902 3.960 0.000 0.000 0.680 79 G HA3 -0.058 3.902 3.960 0.000 0.000 0.680 79 G C -2.154 172.734 174.900 -0.019 0.000 1.302 79 G CA -0.271 44.822 45.100 -0.012 0.000 0.872 79 G HN 0.068 nan 8.290 nan 0.000 0.540 80 P HA 0.039 nan 4.420 nan 0.000 0.229 80 P C 1.950 179.238 177.300 -0.019 0.000 1.160 80 P CA 2.167 65.255 63.100 -0.020 0.000 0.777 80 P CB -0.022 31.669 31.700 -0.015 0.000 0.814 81 T N -4.352 110.191 114.554 -0.017 0.000 3.072 81 T HA -0.060 4.290 4.350 0.000 0.000 0.266 81 T C 1.246 175.935 174.700 -0.018 0.000 1.127 81 T CA 1.288 63.379 62.100 -0.016 0.000 1.107 81 T CB -1.276 67.584 68.868 -0.014 0.000 0.910 81 T HN 0.174 nan 8.240 nan 0.000 0.513 82 T N -0.488 114.052 114.554 -0.024 0.000 3.264 82 T HA 0.367 4.718 4.350 0.000 0.000 0.257 82 T C 0.302 174.977 174.700 -0.041 0.000 0.976 82 T CA -0.778 61.304 62.100 -0.030 0.000 0.908 82 T CB -0.343 68.505 68.868 -0.033 0.000 1.082 82 T HN 0.202 nan 8.240 nan 0.000 0.567 83 R N 3.234 123.713 120.500 -0.035 0.000 2.391 83 R HA 0.283 4.623 4.340 0.000 0.000 0.310 83 R C 0.408 176.691 176.300 -0.029 0.000 1.174 83 R CA -0.287 55.789 56.100 -0.040 0.000 1.118 83 R CB 0.296 30.577 30.300 -0.030 0.000 1.134 83 R HN 0.572 nan 8.270 nan 0.000 0.524 84 T N 1.397 115.929 114.554 -0.038 0.000 2.939 84 T HA 0.061 4.411 4.350 0.000 0.000 0.319 84 T C -1.509 173.192 174.700 0.002 0.000 1.082 84 T CA -1.174 60.916 62.100 -0.017 0.000 1.133 84 T CB 0.514 69.366 68.868 -0.027 0.000 1.019 84 T HN 0.280 nan 8.240 nan 0.000 0.548 85 P HA 0.194 nan 4.420 nan 0.000 0.293 85 P C -0.117 177.214 177.300 0.052 0.000 1.298 85 P CA -0.552 62.568 63.100 0.033 0.000 0.757 85 P CB 0.528 32.249 31.700 0.036 0.000 1.262 86 E N -0.939 119.296 120.200 0.059 0.000 2.280 86 E HA 0.407 4.758 4.350 0.000 0.000 0.264 86 E C -0.119 176.536 176.600 0.092 0.000 1.064 86 E CA -1.178 55.267 56.400 0.075 0.000 0.900 86 E CB 0.770 30.508 29.700 0.063 0.000 1.123 86 E HN 0.253 nan 8.360 nan 0.000 0.418 87 V N -1.371 118.610 119.914 0.111 0.000 2.686 87 V HA 0.686 4.806 4.120 0.000 0.000 0.295 87 V C 0.010 176.141 176.094 0.062 0.000 1.057 87 V CA -0.479 61.895 62.300 0.123 0.000 1.012 87 V CB 0.880 32.811 31.823 0.181 0.000 1.006 87 V HN 0.821 nan 8.190 nan 0.000 0.477 88 A N 3.999 126.842 122.820 0.037 0.000 2.301 88 A HA 0.636 4.956 4.320 0.000 0.000 0.312 88 A C 0.702 178.263 177.584 -0.038 0.000 1.182 88 A CA -0.407 51.635 52.037 0.008 0.000 0.826 88 A CB 1.021 20.030 19.000 0.015 0.000 1.134 88 A HN 1.431 nan 8.150 nan 0.000 0.501 89 L N 3.810 125.009 121.223 -0.041 0.000 2.034 89 L HA -0.286 4.054 4.340 0.000 0.000 0.217 89 L C 2.609 179.427 176.870 -0.087 0.000 1.077 89 L CA 3.436 58.236 54.840 -0.066 0.000 0.769 89 L CB -1.031 40.992 42.059 -0.060 0.000 0.890 89 L HN 0.912 nan 8.230 nan 0.000 0.435 90 S N 1.048 116.707 115.700 -0.068 0.000 2.359 90 S HA -0.329 4.141 4.470 0.000 0.000 0.222 90 S C 1.932 176.476 174.600 -0.093 0.000 1.038 90 S CA 1.558 59.717 58.200 -0.068 0.000 1.051 90 S CB -1.161 62.014 63.200 -0.042 0.000 0.944 90 S HN 0.739 nan 8.310 nan 0.000 0.433 91 R N 1.318 121.761 120.500 -0.095 0.000 2.377 91 R HA 0.187 4.527 4.340 0.000 0.000 0.207 91 R C 1.828 177.926 176.300 -0.336 0.000 1.075 91 R CA 0.971 56.992 56.100 -0.131 0.000 1.035 91 R CB -0.704 29.569 30.300 -0.045 0.000 0.857 91 R HN 0.434 nan 8.270 nan 0.000 0.475 92 L N 0.547 121.567 121.223 -0.338 0.000 2.276 92 L HA -0.029 4.311 4.340 0.000 0.000 0.194 92 L C 2.571 179.318 176.870 -0.204 0.000 1.099 92 L CA 1.288 55.869 54.840 -0.431 0.000 0.800 92 L CB -0.511 41.359 42.059 -0.315 0.000 0.994 92 L HN 0.339 nan 8.230 nan 0.000 0.475 93 T N -2.569 111.906 114.554 -0.132 0.000 2.720 93 T HA -0.309 4.041 4.350 0.000 0.000 0.268 93 T C 1.563 176.223 174.700 -0.066 0.000 1.037 93 T CA 1.689 63.740 62.100 -0.083 0.000 1.144 93 T CB -0.486 68.333 68.868 -0.081 0.000 0.864 93 T HN 0.301 nan 8.240 nan 0.000 0.444 94 E N 1.471 121.629 120.200 -0.071 0.000 2.463 94 E HA 0.026 4.377 4.350 0.000 0.000 0.201 94 E C 1.757 178.354 176.600 -0.005 0.000 1.045 94 E CA 0.697 57.072 56.400 -0.040 0.000 0.872 94 E CB -0.361 29.316 29.700 -0.038 0.000 0.797 94 E HN 0.737 nan 8.360 nan 0.000 0.538 95 A N -0.675 122.142 122.820 -0.005 0.000 2.390 95 A HA 0.416 4.736 4.320 0.000 0.000 0.232 95 A C 1.494 179.204 177.584 0.212 0.000 1.233 95 A CA 0.515 52.604 52.037 0.086 0.000 0.907 95 A CB 0.243 19.273 19.000 0.050 0.000 0.967 95 A HN 0.363 nan 8.150 nan 0.000 0.512 96 G N -1.168 107.699 108.800 0.112 0.000 2.176 96 G HA2 -0.200 3.760 3.960 0.000 0.000 0.253 96 G HA3 -0.200 3.760 3.960 0.000 0.000 0.253 96 G C 0.152 175.121 174.900 0.114 0.000 0.979 96 G CA 0.129 45.252 45.100 0.040 0.000 0.641 96 G HN 0.862 nan 8.290 nan 0.000 0.530 97 V N 1.717 121.743 119.914 0.185 0.000 2.461 97 V HA 0.581 4.701 4.120 0.000 0.000 0.275 97 V C 1.418 177.554 176.094 0.071 0.000 1.047 97 V CA 0.848 63.262 62.300 0.191 0.000 0.955 97 V CB 1.199 33.103 31.823 0.135 0.000 0.988 97 V HN 0.680 nan 8.190 nan 0.000 0.471 98 T N -0.373 114.237 114.554 0.094 0.000 2.955 98 T HA 0.197 4.547 4.350 0.000 0.000 0.251 98 T C 0.613 175.371 174.700 0.096 0.000 1.002 98 T CA -0.021 62.114 62.100 0.060 0.000 0.970 98 T CB 0.423 69.320 68.868 0.047 0.000 1.091 98 T HN 0.479 nan 8.240 nan 0.000 0.495 99 S N 0.613 116.413 115.700 0.167 0.000 2.521 99 S HA 0.789 5.259 4.470 0.000 0.000 0.295 99 S C -1.414 173.340 174.600 0.256 0.000 1.098 99 S CA -0.672 57.680 58.200 0.253 0.000 0.999 99 S CB 2.352 65.769 63.200 0.361 0.000 1.034 99 S HN 0.365 nan 8.310 nan 0.000 0.483 100 V N 3.396 123.472 119.914 0.269 0.000 2.932 100 V HA 0.648 4.768 4.120 0.000 0.000 0.307 100 V C -1.529 174.736 176.094 0.285 0.000 1.147 100 V CA -0.477 61.967 62.300 0.240 0.000 0.951 100 V CB 2.156 34.077 31.823 0.163 0.000 1.031 100 V HN 0.668 nan 8.190 nan 0.000 0.426 101 V N 5.964 126.024 119.914 0.244 0.000 2.357 101 V HA 0.760 4.880 4.120 0.000 0.000 0.284 101 V C 0.756 176.916 176.094 0.110 0.000 1.018 101 V CA 0.247 62.682 62.300 0.226 0.000 0.841 101 V CB 1.370 33.311 31.823 0.198 0.000 0.991 101 V HN 1.065 nan 8.190 nan 0.000 0.437 102 G N 5.635 114.483 108.800 0.080 0.000 2.412 102 G HA2 0.779 4.739 3.960 0.000 0.000 0.318 102 G HA3 0.779 4.739 3.960 0.000 0.000 0.318 102 G C -0.821 174.051 174.900 -0.045 0.000 1.146 102 G CA -0.444 44.651 45.100 -0.007 0.000 0.882 102 G HN 0.669 nan 8.290 nan 0.000 0.501 103 L N -0.730 120.401 121.223 -0.153 0.000 2.397 103 L HA 0.696 5.036 4.340 0.000 0.000 0.251 103 L C -0.884 175.951 176.870 -0.057 0.000 1.064 103 L CA -1.054 53.717 54.840 -0.115 0.000 0.859 103 L CB 1.042 43.005 42.059 -0.160 0.000 1.468 103 L HN 0.385 nan 8.230 nan 0.000 0.411 104 L N -0.721 120.528 121.223 0.044 0.000 2.421 104 L HA 0.891 5.231 4.340 0.000 0.000 0.267 104 L C 0.721 177.713 176.870 0.204 0.000 1.036 104 L CA -0.115 54.800 54.840 0.125 0.000 0.829 104 L CB 1.748 43.836 42.059 0.049 0.000 1.437 104 L HN 0.960 nan 8.230 nan 0.000 0.488 105 G N -1.397 107.444 108.800 0.068 0.000 3.310 105 G HA2 0.251 4.212 3.960 0.000 0.000 0.174 105 G HA3 0.251 4.212 3.960 0.000 0.000 0.174 105 G C 0.766 175.309 174.900 -0.595 0.000 1.097 105 G CA 0.643 45.680 45.100 -0.104 0.000 0.795 105 G HN 0.582 nan 8.290 nan 0.000 0.670 106 T N -0.833 112.999 114.554 -1.204 0.000 2.607 106 T HA -0.132 4.218 4.350 0.000 0.000 0.267 106 T C 0.939 175.383 174.700 -0.425 0.000 1.049 106 T CA 1.731 63.203 62.100 -1.048 0.000 1.162 106 T CB -0.465 67.937 68.868 -0.777 0.000 0.863 106 T HN 0.299 nan 8.240 nan 0.000 0.424 107 D N 1.311 121.521 120.400 -0.318 0.000 2.346 107 D HA 0.271 4.911 4.640 0.000 0.000 0.260 107 D C -0.034 176.162 176.300 -0.174 0.000 1.252 107 D CA -0.049 53.831 54.000 -0.199 0.000 0.895 107 D CB 0.598 41.301 40.800 -0.162 0.000 1.097 107 D HN 0.337 nan 8.370 nan 0.000 0.489 108 S N 3.435 119.027 115.700 -0.181 0.000 2.819 108 S HA 0.140 4.610 4.470 0.000 0.000 0.249 108 S C 1.450 175.860 174.600 -0.318 0.000 1.030 108 S CA -0.505 57.560 58.200 -0.225 0.000 1.052 108 S CB 0.473 63.565 63.200 -0.180 0.000 1.017 108 S HN 0.509 nan 8.310 nan 0.000 0.576 109 I N 1.532 121.962 120.570 -0.233 0.000 2.729 109 I HA 0.104 4.274 4.170 0.000 0.000 0.256 109 I C 1.789 177.840 176.117 -0.110 0.000 1.115 109 I CA 0.953 62.142 61.300 -0.186 0.000 1.446 109 I CB -1.030 36.907 38.000 -0.105 0.000 1.176 109 I HN 0.310 nan 8.210 nan 0.000 0.446 110 S N 0.649 116.311 115.700 -0.064 0.000 2.561 110 S HA 0.416 4.886 4.470 0.000 0.000 0.245 110 S C 0.335 174.975 174.600 0.066 0.000 1.001 110 S CA -0.429 57.800 58.200 0.048 0.000 1.002 110 S CB 0.104 63.312 63.200 0.014 0.000 0.805 110 S HN 0.173 nan 8.310 nan 0.000 0.458 111 R N 1.037 121.528 120.500 -0.016 0.000 2.512 111 R HA 0.516 4.856 4.340 0.000 0.000 0.291 111 R C -1.867 174.380 176.300 -0.087 0.000 1.097 111 R CA -0.223 55.896 56.100 0.032 0.000 0.940 111 R CB 0.901 31.180 30.300 -0.034 0.000 1.198 111 R HN 0.394 nan 8.270 nan 0.000 0.429 112 H N 2.610 121.673 119.070 -0.012 0.000 2.569 112 H HA 0.313 4.869 4.556 0.000 0.000 0.357 112 H C -1.669 173.660 175.328 0.001 0.000 1.153 112 H CA -2.148 53.894 56.048 -0.009 0.000 1.193 112 H CB 1.396 31.151 29.762 -0.011 0.000 1.602 112 H HN 0.312 nan 8.280 nan 0.000 0.523 113 P HA -0.127 nan 4.420 nan 0.000 0.222 113 P C 0.455 177.796 177.300 0.068 0.000 1.147 113 P CA 1.060 64.200 63.100 0.065 0.000 0.790 113 P CB 0.553 32.280 31.700 0.044 0.000 0.780 114 E N 0.461 120.713 120.200 0.086 0.000 2.204 114 E HA -0.110 4.240 4.350 0.000 0.000 0.195 114 E C 2.075 178.699 176.600 0.040 0.000 0.990 114 E CA 1.714 58.146 56.400 0.053 0.000 0.821 114 E CB -0.372 29.352 29.700 0.040 0.000 0.750 114 E HN 0.374 nan 8.360 nan 0.000 0.477 115 S N -0.451 115.282 115.700 0.055 0.000 2.575 115 S HA 0.123 4.593 4.470 0.000 0.000 0.215 115 S C 1.652 176.277 174.600 0.042 0.000 0.966 115 S CA -0.238 57.986 58.200 0.039 0.000 0.911 115 S CB 0.192 63.416 63.200 0.040 0.000 0.780 115 S HN 0.209 nan 8.310 nan 0.000 0.514 116 L N 0.351 121.602 121.223 0.047 0.000 2.202 116 L HA 0.333 4.673 4.340 0.000 0.000 0.205 116 L C 2.224 179.111 176.870 0.029 0.000 1.083 116 L CA 0.600 55.464 54.840 0.041 0.000 0.790 116 L CB -0.252 41.833 42.059 0.044 0.000 0.942 116 L HN 0.372 nan 8.230 nan 0.000 0.452 117 L N -0.096 121.144 121.223 0.028 0.000 2.083 117 L HA -0.193 4.147 4.340 0.000 0.000 0.209 117 L C 2.611 179.484 176.870 0.005 0.000 1.083 117 L CA 1.346 56.196 54.840 0.017 0.000 0.752 117 L CB -0.323 41.748 42.059 0.020 0.000 0.899 117 L HN 0.333 nan 8.230 nan 0.000 0.433 118 A N -0.183 122.642 122.820 0.010 0.000 1.835 118 A HA -0.246 4.075 4.320 0.000 0.000 0.215 118 A C 2.313 179.896 177.584 -0.000 0.000 1.199 118 A CA 1.683 53.723 52.037 0.004 0.000 0.615 118 A CB -0.623 18.383 19.000 0.011 0.000 0.838 118 A HN 0.220 nan 8.150 nan 0.000 0.444 119 K N -0.530 119.876 120.400 0.009 0.000 2.113 119 K HA -0.141 4.179 4.320 0.000 0.000 0.208 119 K C 2.118 178.711 176.600 -0.012 0.000 1.047 119 K CA 2.035 58.327 56.287 0.008 0.000 0.928 119 K CB -0.887 31.627 32.500 0.024 0.000 0.716 119 K HN 0.527 nan 8.250 nan 0.000 0.446 120 T N 0.746 115.290 114.554 -0.015 0.000 2.684 120 T HA -0.121 4.229 4.350 0.000 0.000 0.267 120 T C 1.962 176.614 174.700 -0.080 0.000 1.036 120 T CA 1.363 63.437 62.100 -0.044 0.000 1.148 120 T CB -0.067 68.782 68.868 -0.033 0.000 0.863 120 T HN 0.346 nan 8.240 nan 0.000 0.436 121 R N 0.734 121.197 120.500 -0.062 0.000 2.115 121 R HA 0.110 4.450 4.340 0.000 0.000 0.230 121 R C 2.775 179.035 176.300 -0.066 0.000 1.111 121 R CA 1.020 57.077 56.100 -0.073 0.000 0.976 121 R CB -0.380 29.891 30.300 -0.048 0.000 0.870 121 R HN 0.347 nan 8.270 nan 0.000 0.445 122 A N 1.417 124.209 122.820 -0.046 0.000 1.845 122 A HA -0.155 4.165 4.320 0.000 0.000 0.215 122 A C 1.977 179.526 177.584 -0.058 0.000 1.195 122 A CA 1.074 53.086 52.037 -0.042 0.000 0.616 122 A CB -0.539 18.449 19.000 -0.020 0.000 0.832 122 A HN 0.115 nan 8.150 nan 0.000 0.443 123 L N 0.396 121.584 121.223 -0.058 0.000 2.197 123 L HA -0.214 4.126 4.340 0.000 0.000 0.215 123 L C 1.931 178.744 176.870 -0.095 0.000 1.095 123 L CA 1.905 56.704 54.840 -0.069 0.000 0.764 123 L CB -1.345 40.678 42.059 -0.060 0.000 0.897 123 L HN 0.440 nan 8.230 nan 0.000 0.436 124 N N -0.791 117.839 118.700 -0.116 0.000 2.092 124 N HA -0.122 4.618 4.740 0.000 0.000 0.189 124 N C 1.735 177.184 175.510 -0.101 0.000 1.040 124 N CA 1.126 54.093 53.050 -0.139 0.000 0.845 124 N CB -0.114 38.273 38.487 -0.167 0.000 1.017 124 N HN 0.308 nan 8.380 nan 0.000 0.426 125 E N 0.740 120.889 120.200 -0.085 0.000 2.086 125 E HA -0.234 4.116 4.350 0.000 0.000 0.200 125 E C 1.229 177.787 176.600 -0.070 0.000 1.012 125 E CA 1.257 57.615 56.400 -0.070 0.000 0.812 125 E CB -0.172 29.491 29.700 -0.062 0.000 0.743 125 E HN 0.530 nan 8.360 nan 0.000 0.453 126 E N -0.950 119.206 120.200 -0.073 0.000 2.472 126 E HA -0.054 4.296 4.350 0.000 0.000 0.200 126 E C 1.255 177.814 176.600 -0.068 0.000 1.046 126 E CA 0.418 56.774 56.400 -0.073 0.000 0.871 126 E CB 0.420 30.075 29.700 -0.076 0.000 0.806 126 E HN 0.396 nan 8.360 nan 0.000 0.533 127 G N 1.451 110.211 108.800 -0.067 0.000 3.826 127 G HA2 -0.174 3.786 3.960 0.000 0.000 0.194 127 G HA3 -0.174 3.786 3.960 0.000 0.000 0.194 127 G C 0.468 175.333 174.900 -0.059 0.000 2.087 127 G CA -0.155 44.910 45.100 -0.058 0.000 1.230 127 G HN 0.234 nan 8.290 nan 0.000 0.393 128 I N 0.745 121.277 120.570 -0.062 0.000 3.363 128 I HA 0.635 4.805 4.170 0.000 0.000 0.234 128 I C 0.029 176.084 176.117 -0.103 0.000 1.263 128 I CA 0.075 61.341 61.300 -0.058 0.000 0.921 128 I CB 0.527 38.499 38.000 -0.046 0.000 1.614 128 I HN 0.216 nan 8.210 nan 0.000 0.879 129 S N 1.148 116.778 115.700 -0.115 0.000 2.478 129 S HA 0.786 5.256 4.470 0.000 0.000 0.312 129 S C -0.458 173.912 174.600 -0.383 0.000 1.094 129 S CA -0.579 57.441 58.200 -0.300 0.000 1.081 129 S CB 1.515 64.577 63.200 -0.231 0.000 1.007 129 S HN 0.903 nan 8.310 nan 0.000 0.475 130 A N 2.965 125.423 122.820 -0.603 0.000 2.454 130 A HA 0.902 5.222 4.320 0.000 0.000 0.302 130 A C -1.526 175.694 177.584 -0.606 0.000 1.079 130 A CA -0.727 51.076 52.037 -0.389 0.000 0.731 130 A CB 1.325 20.222 19.000 -0.172 0.000 1.299 130 A HN 0.773 nan 8.150 nan 0.000 0.413 131 W N 0.396 121.711 121.300 0.025 0.000 3.062 131 W HA 0.637 5.298 4.660 0.001 0.000 0.336 131 W C -0.455 176.074 176.519 0.017 0.000 1.224 131 W CA -0.420 56.938 57.345 0.021 0.000 1.159 131 W CB 2.137 31.613 29.460 0.027 0.000 1.454 131 W HN 0.962 nan 8.180 nan 0.000 0.569 132 M N 0.769 120.514 119.600 0.242 0.000 2.631 132 M HA 0.739 5.219 4.480 0.000 0.000 0.288 132 M C -2.008 174.356 176.300 0.107 0.000 1.260 132 M CA -0.988 54.391 55.300 0.132 0.000 0.842 132 M CB 2.640 35.288 32.600 0.079 0.000 1.743 132 M HN 0.241 nan 8.290 nan 0.000 0.461 133 L N 0.992 122.253 121.223 0.063 0.000 2.329 133 L HA 0.540 4.880 4.340 0.000 0.000 0.279 133 L C 0.142 177.031 176.870 0.031 0.000 1.014 133 L CA -0.741 54.124 54.840 0.042 0.000 0.814 133 L CB 2.047 44.123 42.059 0.028 0.000 1.257 133 L HN 0.873 nan 8.230 nan 0.000 0.424 134 T N 1.519 116.087 114.554 0.024 0.000 2.904 134 T HA 0.569 4.919 4.350 0.000 0.000 0.290 134 T C 0.433 175.143 174.700 0.016 0.000 1.018 134 T CA 0.872 62.985 62.100 0.022 0.000 1.075 134 T CB 0.934 69.813 68.868 0.019 0.000 0.986 134 T HN 0.958 nan 8.240 nan 0.000 0.523 135 G N 1.641 110.453 108.800 0.020 0.000 2.642 135 G HA2 0.342 4.302 3.960 0.000 0.000 0.231 135 G HA3 0.342 4.302 3.960 0.000 0.000 0.231 135 G C -0.135 174.790 174.900 0.041 0.000 1.338 135 G CA -0.280 44.836 45.100 0.026 0.000 0.883 135 G HN 1.640 nan 8.290 nan 0.000 0.570 136 A N -3.298 119.565 122.820 0.072 0.000 3.963 136 A HA 0.763 5.083 4.320 0.000 0.000 0.283 136 A C 0.712 178.423 177.584 0.211 0.000 1.085 136 A CA 0.588 52.703 52.037 0.130 0.000 0.591 136 A CB -0.643 18.408 19.000 0.085 0.000 1.632 136 A HN 1.348 nan 8.150 nan 0.000 0.761 137 Y N 0.009 120.315 120.300 0.009 0.000 2.114 137 Y HA -0.204 4.346 4.550 0.000 0.000 0.282 137 Y C 1.401 177.313 175.900 0.019 0.000 1.165 137 Y CA 1.775 59.877 58.100 0.003 0.000 1.148 137 Y CB -0.345 38.088 38.460 -0.044 0.000 0.972 137 Y HN 0.712 nan 8.280 nan 0.000 0.504 138 H N 0.316 119.463 119.070 0.129 0.000 3.070 138 H HA 0.214 4.771 4.556 0.000 0.000 0.313 138 H C -0.991 174.343 175.328 0.011 0.000 0.997 138 H CA 0.041 56.114 56.048 0.042 0.000 1.438 138 H CB 0.357 30.117 29.762 -0.003 0.000 1.455 138 H HN -0.201 nan 8.280 nan 0.000 0.575 139 V N 8.624 128.331 119.914 -0.344 0.000 2.638 139 V HA 0.269 4.389 4.120 0.000 0.000 0.306 139 V C -1.992 173.874 176.094 -0.380 0.000 1.052 139 V CA -1.711 60.463 62.300 -0.209 0.000 0.885 139 V CB 1.885 33.634 31.823 -0.123 0.000 0.999 139 V HN 0.877 nan 8.190 nan 0.000 0.424 140 P HA 0.081 nan 4.420 nan 0.000 0.266 140 P C -0.157 177.193 177.300 0.084 0.000 1.195 140 P CA 0.028 63.096 63.100 -0.053 0.000 0.768 140 P CB 0.500 32.172 31.700 -0.047 0.000 0.838 141 S N 3.314 119.043 115.700 0.048 0.000 2.549 141 S HA 0.141 4.611 4.470 0.000 0.000 0.286 141 S C 0.467 175.103 174.600 0.060 0.000 1.314 141 S CA -0.551 57.686 58.200 0.062 0.000 1.062 141 S CB 0.128 63.341 63.200 0.022 0.000 0.865 141 S HN 0.342 nan 8.310 nan 0.000 0.498 142 R N 2.368 122.897 120.500 0.049 0.000 2.235 142 R HA 0.272 4.612 4.340 0.000 0.000 0.338 142 R C 0.854 177.159 176.300 0.007 0.000 1.087 142 R CA -0.256 55.847 56.100 0.005 0.000 0.948 142 R CB 0.329 30.596 30.300 -0.055 0.000 1.099 142 R HN 0.835 nan 8.270 nan 0.000 0.483 143 T N -1.296 113.268 114.554 0.016 0.000 2.891 143 T HA 0.351 4.701 4.350 0.000 0.000 0.294 143 T C 1.363 176.080 174.700 0.027 0.000 1.065 143 T CA -0.618 61.495 62.100 0.021 0.000 0.936 143 T CB 0.762 69.642 68.868 0.021 0.000 1.415 143 T HN 0.334 nan 8.240 nan 0.000 0.572 144 I N 0.299 120.887 120.570 0.029 0.000 3.172 144 I HA 0.037 4.207 4.170 0.000 0.000 0.278 144 I C 2.528 178.662 176.117 0.027 0.000 1.174 144 I CA 0.788 62.108 61.300 0.032 0.000 1.445 144 I CB 0.037 38.055 38.000 0.031 0.000 1.175 144 I HN 0.877 nan 8.210 nan 0.000 0.447 145 T N -2.875 111.694 114.554 0.024 0.000 3.022 145 T HA 0.340 4.690 4.350 0.000 0.000 0.250 145 T C 1.448 176.161 174.700 0.021 0.000 1.060 145 T CA 0.590 62.703 62.100 0.021 0.000 1.013 145 T CB 0.952 69.832 68.868 0.020 0.000 0.982 145 T HN 0.437 nan 8.240 nan 0.000 0.508 146 G N 0.354 109.167 108.800 0.022 0.000 2.184 146 G HA2 -0.106 3.854 3.960 0.000 0.000 0.206 146 G HA3 -0.106 3.854 3.960 0.000 0.000 0.206 146 G C 0.049 174.963 174.900 0.024 0.000 0.995 146 G CA 0.071 45.184 45.100 0.023 0.000 0.651 146 G HN 1.077 nan 8.290 nan 0.000 0.511 147 S N -0.744 114.969 115.700 0.022 0.000 2.619 147 S HA 0.568 5.038 4.470 0.000 0.000 0.280 147 S C 1.386 175.996 174.600 0.016 0.000 1.150 147 S CA 0.275 58.487 58.200 0.020 0.000 0.978 147 S CB 1.805 65.018 63.200 0.021 0.000 1.041 147 S HN 0.792 nan 8.310 nan 0.000 0.485 148 V N 4.829 124.750 119.914 0.012 0.000 2.287 148 V HA -0.143 3.977 4.120 0.000 0.000 0.248 148 V C 2.537 178.634 176.094 0.006 0.000 1.053 148 V CA 2.475 64.779 62.300 0.006 0.000 1.027 148 V CB -0.919 30.902 31.823 -0.004 0.000 0.646 148 V HN 0.993 nan 8.190 nan 0.000 0.447 149 E N 0.489 120.693 120.200 0.007 0.000 2.038 149 E HA -0.312 4.038 4.350 0.000 0.000 0.195 149 E C 2.337 178.943 176.600 0.011 0.000 1.000 149 E CA 1.958 58.363 56.400 0.008 0.000 0.803 149 E CB -0.181 29.526 29.700 0.011 0.000 0.750 149 E HN 0.558 nan 8.360 nan 0.000 0.448 150 K N 0.011 120.420 120.400 0.014 0.000 2.057 150 K HA -0.183 4.137 4.320 0.000 0.000 0.207 150 K C 1.718 178.328 176.600 0.017 0.000 1.049 150 K CA 1.764 58.060 56.287 0.016 0.000 0.931 150 K CB -0.014 32.496 32.500 0.017 0.000 0.714 150 K HN 0.108 nan 8.250 nan 0.000 0.440 151 D N 0.030 120.441 120.400 0.017 0.000 2.087 151 D HA -0.162 4.478 4.640 0.000 0.000 0.192 151 D C 1.832 178.145 176.300 0.022 0.000 0.993 151 D CA 1.469 55.482 54.000 0.021 0.000 0.828 151 D CB -0.183 40.629 40.800 0.021 0.000 0.968 151 D HN -0.002 nan 8.370 nan 0.000 0.448 152 V N 0.915 120.839 119.914 0.017 0.000 2.407 152 V HA -0.220 3.900 4.120 0.000 0.000 0.248 152 V C 2.387 178.492 176.094 0.018 0.000 1.055 152 V CA 1.761 64.071 62.300 0.016 0.000 1.049 152 V CB -0.924 30.902 31.823 0.004 0.000 0.662 152 V HN 0.201 nan 8.190 nan 0.000 0.455 153 A N 0.748 123.577 122.820 0.015 0.000 1.873 153 A HA -0.105 4.215 4.320 0.000 0.000 0.215 153 A C 2.201 179.797 177.584 0.019 0.000 1.186 153 A CA 2.072 54.117 52.037 0.014 0.000 0.616 153 A CB -0.392 18.615 19.000 0.012 0.000 0.823 153 A HN 0.695 nan 8.150 nan 0.000 0.442 154 I N -3.876 116.706 120.570 0.021 0.000 3.526 154 I HA 0.304 4.474 4.170 0.000 0.000 0.294 154 I C -0.208 175.925 176.117 0.027 0.000 1.229 154 I CA -0.119 61.195 61.300 0.022 0.000 1.408 154 I CB 0.145 38.156 38.000 0.019 0.000 1.127 154 I HN -0.031 nan 8.210 nan 0.000 0.439 155 I N 4.548 125.137 120.570 0.030 0.000 2.421 155 I HA -0.022 4.148 4.170 0.000 0.000 0.291 155 I C 1.350 177.496 176.117 0.048 0.000 1.089 155 I CA 0.028 61.348 61.300 0.034 0.000 1.354 155 I CB 0.452 38.473 38.000 0.034 0.000 1.413 155 I HN 0.292 nan 8.210 nan 0.000 0.513 156 D N 6.745 127.174 120.400 0.047 0.000 2.191 156 D HA -0.270 4.370 4.640 0.000 0.000 0.195 156 D C 1.240 177.606 176.300 0.110 0.000 1.003 156 D CA 1.563 55.603 54.000 0.067 0.000 0.867 156 D CB -0.033 40.796 40.800 0.048 0.000 0.926 156 D HN 0.473 nan 8.370 nan 0.000 0.450 157 R N 0.277 120.831 120.500 0.090 0.000 2.310 157 R HA 0.179 4.519 4.340 0.000 0.000 0.202 157 R C 0.180 176.597 176.300 0.195 0.000 0.933 157 R CA -0.088 56.092 56.100 0.134 0.000 1.054 157 R CB 0.393 30.707 30.300 0.024 0.000 0.985 157 R HN 0.159 nan 8.270 nan 0.000 0.489 158 V N 3.398 123.392 119.914 0.133 0.000 2.385 158 V HA 0.131 4.251 4.120 0.000 0.000 0.269 158 V C 1.473 177.623 176.094 0.094 0.000 1.043 158 V CA -0.141 62.222 62.300 0.106 0.000 0.906 158 V CB 1.106 32.967 31.823 0.063 0.000 0.995 158 V HN 0.197 nan 8.190 nan 0.000 0.467 159 I N 1.745 122.365 120.570 0.083 0.000 4.057 159 I HA 0.714 4.884 4.170 0.000 0.000 0.334 159 I C 0.782 176.890 176.117 -0.014 0.000 1.308 159 I CA 0.284 61.593 61.300 0.014 0.000 1.125 159 I CB 0.505 38.477 38.000 -0.047 0.000 1.034 159 I HN 0.624 nan 8.210 nan 0.000 0.401 160 G N 0.441 109.244 108.800 0.005 0.000 2.494 160 G HA2 0.498 4.458 3.960 0.000 0.000 0.308 160 G HA3 0.498 4.458 3.960 0.000 0.000 0.308 160 G C -1.833 173.059 174.900 -0.013 0.000 1.263 160 G CA 0.066 45.158 45.100 -0.014 0.000 0.840 160 G HN -0.023 nan 8.290 nan 0.000 0.479 164 A N 0.962 123.754 122.820 -0.046 0.000 2.398 164 A HA 0.927 5.247 4.320 0.000 0.000 0.301 164 A C -0.793 176.783 177.584 -0.014 0.000 1.041 164 A CA -0.109 51.856 52.037 -0.120 0.000 0.711 164 A CB 0.919 19.586 19.000 -0.555 0.000 1.240 164 A HN 2.213 nan 8.150 nan 0.000 0.420 165 I N -1.659 118.911 120.570 -0.000 0.000 2.969 165 I HA 0.753 4.923 4.170 0.000 0.000 0.307 165 I C 0.057 176.125 176.117 -0.081 0.000 1.149 165 I CA -0.787 60.497 61.300 -0.026 0.000 1.008 165 I CB 2.128 40.114 38.000 -0.023 0.000 1.232 165 I HN 0.679 nan 8.210 nan 0.000 0.435 166 S N 1.630 117.287 115.700 -0.071 0.000 3.706 166 S HA -0.173 4.297 4.470 0.000 0.000 0.363 166 S C -0.498 174.067 174.600 -0.059 0.000 0.999 166 S CA 1.331 59.486 58.200 -0.076 0.000 1.143 166 S CB -1.521 61.608 63.200 -0.118 0.000 0.902 166 S HN 1.023 nan 8.310 nan 0.000 0.476 167 D N -0.099 120.289 120.400 -0.021 0.000 2.736 167 D HA 0.159 4.799 4.640 0.000 0.000 0.223 167 D C 0.277 176.576 176.300 -0.001 0.000 1.231 167 D CA -0.584 53.424 54.000 0.013 0.000 0.818 167 D CB 0.859 41.682 40.800 0.038 0.000 1.587 167 D HN 0.326 nan 8.370 nan 0.000 0.463 168 H N 1.911 120.930 119.070 -0.086 0.000 2.787 168 H HA 0.279 4.836 4.556 0.000 0.000 0.302 168 H C 0.029 175.303 175.328 -0.089 0.000 1.098 168 H CA 0.028 56.010 56.048 -0.110 0.000 1.192 168 H CB -0.062 29.584 29.762 -0.193 0.000 1.316 168 H HN 0.203 nan 8.280 nan 0.000 0.590 169 R N 0.061 120.423 120.500 -0.230 0.000 2.519 169 R HA 0.084 4.425 4.340 0.000 0.000 0.375 169 R C 0.110 176.450 176.300 0.067 0.000 0.926 169 R CA 0.311 56.345 56.100 -0.109 0.000 1.166 169 R CB 0.805 31.042 30.300 -0.105 0.000 1.626 169 R HN 0.356 nan 8.270 nan 0.000 0.529 170 S N -0.669 115.047 115.700 0.026 0.000 2.614 170 S HA 0.453 4.923 4.470 0.000 0.000 0.265 170 S C 1.048 175.644 174.600 -0.008 0.000 1.303 170 S CA -0.208 58.006 58.200 0.024 0.000 1.000 170 S CB 1.788 64.984 63.200 -0.007 0.000 0.935 170 S HN 0.173 nan 8.310 nan 0.000 0.551 171 A N 0.795 123.572 122.820 -0.071 0.000 2.370 171 A HA 0.634 4.955 4.320 0.000 0.000 0.238 171 A C 1.272 178.794 177.584 -0.103 0.000 1.289 171 A CA 0.136 52.088 52.037 -0.141 0.000 0.885 171 A CB -1.661 17.070 19.000 -0.449 0.000 0.961 171 A HN 2.323 nan 8.150 nan 0.000 0.499 172 A N 0.022 122.810 122.820 -0.055 0.000 2.800 172 A HA -0.092 4.228 4.320 0.000 0.000 0.292 172 A C -1.119 176.450 177.584 -0.025 0.000 1.474 172 A CA 0.385 52.405 52.037 -0.028 0.000 0.744 172 A CB -2.331 16.661 19.000 -0.014 0.000 1.044 172 A HN 0.612 nan 8.150 nan 0.000 0.489 173 P HA 0.449 nan 4.420 nan 0.000 0.272 173 P C -0.315 177.021 177.300 0.061 0.000 1.240 173 P CA 0.409 63.510 63.100 0.001 0.000 0.791 173 P CB 0.633 32.327 31.700 -0.012 0.000 0.978 174 D N -0.718 119.764 120.400 0.137 0.000 2.449 174 D HA 0.109 4.749 4.640 0.000 0.000 0.250 174 D C 1.257 177.623 176.300 0.110 0.000 1.050 174 D CA -0.978 53.097 54.000 0.125 0.000 1.024 174 D CB 0.079 40.978 40.800 0.164 0.000 1.218 174 D HN 0.019 nan 8.370 nan 0.000 0.566 175 V N -0.294 119.672 119.914 0.087 0.000 2.252 175 V HA -0.312 3.808 4.120 0.000 0.000 0.249 175 V C 2.116 178.268 176.094 0.095 0.000 1.056 175 V CA 2.107 64.454 62.300 0.078 0.000 1.022 175 V CB -1.184 30.681 31.823 0.070 0.000 0.641 175 V HN 0.628 nan 8.190 nan 0.000 0.445 176 Y N 1.064 121.346 120.300 -0.030 0.000 2.036 176 Y HA -0.301 4.249 4.550 0.000 0.000 0.273 176 Y C 2.800 178.664 175.900 -0.061 0.000 1.135 176 Y CA 2.128 60.174 58.100 -0.089 0.000 1.106 176 Y CB -1.072 37.261 38.460 -0.211 0.000 0.976 176 Y HN 0.339 nan 8.280 nan 0.000 0.483 177 H N -0.520 118.376 119.070 -0.290 0.000 2.394 177 H HA -0.200 4.356 4.556 0.000 0.000 0.297 177 H C 2.316 177.510 175.328 -0.224 0.000 1.113 177 H CA 1.953 57.788 56.048 -0.354 0.000 1.277 177 H CB -0.598 29.093 29.762 -0.119 0.000 1.370 177 H HN 0.376 nan 8.280 nan 0.000 0.506 178 L N 0.393 121.626 121.223 0.016 0.000 2.044 178 L HA -0.039 4.301 4.340 0.000 0.000 0.205 178 L C 2.681 179.570 176.870 0.032 0.000 1.075 178 L CA 1.614 56.488 54.840 0.056 0.000 0.747 178 L CB -0.753 41.365 42.059 0.097 0.000 0.903 178 L HN 0.191 nan 8.230 nan 0.000 0.435 179 A N -0.548 122.268 122.820 -0.006 0.000 1.898 179 A HA -0.264 4.056 4.320 0.000 0.000 0.216 179 A C 2.131 179.686 177.584 -0.048 0.000 1.181 179 A CA 1.842 53.884 52.037 0.009 0.000 0.620 179 A CB -0.963 18.060 19.000 0.039 0.000 0.819 179 A HN 0.591 nan 8.150 nan 0.000 0.442 180 N N -0.171 118.407 118.700 -0.203 0.000 2.043 180 N HA -0.234 4.507 4.740 0.000 0.000 0.193 180 N C 1.840 177.290 175.510 -0.099 0.000 1.037 180 N CA 2.429 55.354 53.050 -0.207 0.000 0.851 180 N CB -0.429 37.765 38.487 -0.488 0.000 1.027 180 N HN 0.523 nan 8.380 nan 0.000 0.422 181 M N 0.077 119.620 119.600 -0.094 0.000 2.110 181 M HA -0.226 4.254 4.480 0.000 0.000 0.257 181 M C 2.031 178.314 176.300 -0.028 0.000 1.071 181 M CA 2.381 57.653 55.300 -0.047 0.000 1.096 181 M CB -0.486 32.091 32.600 -0.039 0.000 1.300 181 M HN 0.293 nan 8.290 nan 0.000 0.411 182 A N 0.057 122.875 122.820 -0.003 0.000 1.958 182 A HA -0.174 4.146 4.320 0.000 0.000 0.221 182 A C 2.267 179.863 177.584 0.020 0.000 1.178 182 A CA 2.432 54.483 52.037 0.024 0.000 0.642 182 A CB -1.253 17.812 19.000 0.108 0.000 0.816 182 A HN 0.771 nan 8.150 nan 0.000 0.453 183 A N -0.747 122.082 122.820 0.015 0.000 1.930 183 A HA -0.035 4.285 4.320 0.000 0.000 0.215 183 A C 1.890 179.478 177.584 0.006 0.000 1.176 183 A CA 1.211 53.258 52.037 0.016 0.000 0.632 183 A CB -0.380 18.633 19.000 0.022 0.000 0.819 183 A HN 0.616 nan 8.150 nan 0.000 0.445 184 E N -0.333 119.866 120.200 -0.001 0.000 2.077 184 E HA -0.161 4.190 4.350 0.000 0.000 0.193 184 E C 2.181 178.779 176.600 -0.004 0.000 0.989 184 E CA 1.288 57.687 56.400 -0.000 0.000 0.800 184 E CB -0.203 29.495 29.700 -0.003 0.000 0.746 184 E HN 0.558 nan 8.360 nan 0.000 0.452 185 S N 0.459 116.152 115.700 -0.011 0.000 2.383 185 S HA -0.154 4.316 4.470 0.000 0.000 0.227 185 S C 1.989 176.579 174.600 -0.017 0.000 1.026 185 S CA 0.857 59.047 58.200 -0.017 0.000 0.981 185 S CB -0.034 63.148 63.200 -0.031 0.000 0.818 185 S HN 0.142 nan 8.310 nan 0.000 0.472 186 R N 0.624 121.117 120.500 -0.011 0.000 2.066 186 R HA -0.053 4.287 4.340 0.000 0.000 0.232 186 R C 2.093 178.386 176.300 -0.013 0.000 1.131 186 R CA 1.880 57.971 56.100 -0.013 0.000 0.955 186 R CB -0.764 29.536 30.300 -0.001 0.000 0.851 186 R HN 0.418 nan 8.270 nan 0.000 0.432 187 V N 0.354 120.265 119.914 -0.004 0.000 2.427 187 V HA -0.131 3.989 4.120 0.000 0.000 0.248 187 V C 2.517 178.609 176.094 -0.003 0.000 1.051 187 V CA 1.864 64.163 62.300 -0.002 0.000 1.048 187 V CB -1.109 30.717 31.823 0.005 0.000 0.666 187 V HN 0.578 nan 8.190 nan 0.000 0.456 188 G N 0.554 109.352 108.800 -0.003 0.000 2.446 188 G HA2 -0.194 3.766 3.960 0.000 0.000 0.217 188 G HA3 -0.194 3.766 3.960 0.000 0.000 0.217 188 G C 1.656 176.553 174.900 -0.006 0.000 1.168 188 G CA 1.039 46.138 45.100 -0.001 0.000 0.771 188 G HN 0.580 nan 8.290 nan 0.000 0.551 189 G N 0.738 109.528 108.800 -0.016 0.000 2.440 189 G HA2 -0.172 3.788 3.960 0.000 0.000 0.218 189 G HA3 -0.172 3.788 3.960 0.000 0.000 0.218 189 G C 1.825 176.710 174.900 -0.024 0.000 1.154 189 G CA 0.782 45.866 45.100 -0.027 0.000 0.767 189 G HN 0.424 nan 8.290 nan 0.000 0.552 190 L N -0.151 121.060 121.223 -0.020 0.000 2.046 190 L HA -0.046 4.294 4.340 0.000 0.000 0.208 190 L C 2.934 179.798 176.870 -0.009 0.000 1.077 190 L CA 0.792 55.622 54.840 -0.016 0.000 0.747 190 L CB -0.328 41.724 42.059 -0.011 0.000 0.896 190 L HN 0.228 nan 8.230 nan 0.000 0.432 191 L N -1.082 120.139 121.223 -0.004 0.000 2.072 191 L HA -0.058 4.283 4.340 0.000 0.000 0.205 191 L C 2.451 179.323 176.870 0.003 0.000 1.079 191 L CA 1.313 56.154 54.840 0.001 0.000 0.752 191 L CB -0.964 41.097 42.059 0.004 0.000 0.906 191 L HN 0.284 nan 8.230 nan 0.000 0.436 192 G N -1.391 107.411 108.800 0.004 0.000 2.777 192 G HA2 0.249 4.209 3.960 0.000 0.000 0.211 192 G HA3 0.249 4.209 3.960 0.000 0.000 0.211 192 G C 1.198 176.104 174.900 0.009 0.000 1.149 192 G CA 0.519 45.625 45.100 0.010 0.000 0.785 192 G HN 0.523 nan 8.290 nan 0.000 0.536 193 G N -0.108 108.690 108.800 -0.003 0.000 2.132 193 G HA2 -0.221 3.740 3.960 0.000 0.000 0.234 193 G HA3 -0.221 3.740 3.960 0.000 0.000 0.234 193 G C 0.389 175.275 174.900 -0.022 0.000 0.989 193 G CA 0.224 45.319 45.100 -0.009 0.000 0.676 193 G HN 0.470 nan 8.290 nan 0.000 0.522 194 K N -0.474 119.909 120.400 -0.028 0.000 2.177 194 K HA 0.513 4.833 4.320 0.000 0.000 0.238 194 K C -1.521 175.026 176.600 -0.088 0.000 1.015 194 K CA -1.909 54.347 56.287 -0.052 0.000 0.922 194 K CB 0.818 33.302 32.500 -0.026 0.000 1.127 194 K HN -0.090 nan 8.250 nan 0.000 0.469 195 P HA -0.062 nan 4.420 nan 0.000 0.217 195 P C 0.252 177.463 177.300 -0.148 0.000 1.151 195 P CA 1.474 64.467 63.100 -0.179 0.000 0.828 195 P CB 0.193 31.745 31.700 -0.247 0.000 0.788 196 G N -0.634 108.103 108.800 -0.105 0.000 2.182 196 G HA2 -0.165 3.795 3.960 0.000 0.000 0.248 196 G HA3 -0.165 3.795 3.960 0.000 0.000 0.248 196 G C 0.213 175.068 174.900 -0.075 0.000 1.042 196 G CA 0.057 45.113 45.100 -0.073 0.000 0.775 196 G HN 0.478 nan 8.290 nan 0.000 0.501 197 V N -2.505 117.355 119.914 -0.090 0.000 3.003 197 V HA 0.850 4.971 4.120 0.000 0.000 0.305 197 V C 0.484 176.559 176.094 -0.033 0.000 1.078 197 V CA 0.206 62.477 62.300 -0.048 0.000 1.083 197 V CB 1.674 33.487 31.823 -0.017 0.000 1.039 197 V HN 0.486 nan 8.190 nan 0.000 0.481 198 T N 2.958 117.492 114.554 -0.034 0.000 2.934 198 T HA 0.484 4.835 4.350 0.000 0.000 0.328 198 T C -0.373 174.119 174.700 -0.347 0.000 1.068 198 T CA -0.295 61.661 62.100 -0.240 0.000 1.018 198 T CB 0.914 69.590 68.868 -0.320 0.000 1.009 198 T HN 0.679 nan 8.240 nan 0.000 0.471 199 V N 4.256 124.011 119.914 -0.266 0.000 2.498 199 V HA 0.448 4.568 4.120 0.000 0.000 0.279 199 V C -0.466 175.427 176.094 -0.334 0.000 1.048 199 V CA -0.502 61.702 62.300 -0.160 0.000 0.967 199 V CB 0.251 32.068 31.823 -0.010 0.000 0.988 199 V HN 0.738 nan 8.190 nan 0.000 0.473 200 F N 3.269 123.193 119.950 -0.044 0.000 2.402 200 F HA 0.387 4.914 4.527 0.000 0.000 0.355 200 F C 0.333 176.083 175.800 -0.082 0.000 1.123 200 F CA -0.707 57.248 58.000 -0.075 0.000 1.021 200 F CB 0.837 39.753 39.000 -0.140 0.000 1.160 200 F HN 0.627 nan 8.300 nan 0.000 0.451 201 H N 4.073 123.150 119.070 0.010 0.000 2.803 201 H HA 0.344 4.900 4.556 0.000 0.000 0.330 201 H C -0.574 174.738 175.328 -0.028 0.000 1.057 201 H CA -0.292 55.754 56.048 -0.003 0.000 1.458 201 H CB 0.605 30.200 29.762 -0.279 0.000 1.470 201 H HN 0.391 nan 8.280 nan 0.000 0.560 202 M N 3.861 123.134 119.600 -0.544 0.000 2.528 202 M HA 0.429 4.909 4.480 0.000 0.000 0.318 202 M C 0.684 176.573 176.300 -0.685 0.000 1.195 202 M CA -0.439 54.575 55.300 -0.476 0.000 1.000 202 M CB 1.650 34.102 32.600 -0.246 0.000 1.615 202 M HN 0.866 nan 8.290 nan 0.000 0.469 203 G N 0.057 108.644 108.800 -0.355 0.000 2.730 203 G HA2 0.473 4.433 3.960 0.000 0.000 0.289 203 G HA3 0.473 4.433 3.960 0.000 0.000 0.289 203 G C -0.525 174.318 174.900 -0.095 0.000 1.341 203 G CA -0.530 44.450 45.100 -0.201 0.000 0.932 203 G HN 0.642 nan 8.290 nan 0.000 0.481 204 D N 0.313 120.699 120.400 -0.024 0.000 2.332 204 D HA 0.026 4.666 4.640 0.000 0.000 0.244 204 D C 1.252 177.546 176.300 -0.010 0.000 1.136 204 D CA 0.410 54.406 54.000 -0.006 0.000 0.884 204 D CB 0.358 41.175 40.800 0.028 0.000 0.906 204 D HN 0.208 nan 8.370 nan 0.000 0.520 205 S N 0.478 116.165 115.700 -0.023 0.000 2.549 205 S HA -0.014 4.456 4.470 0.000 0.000 0.283 205 S C 1.377 175.958 174.600 -0.031 0.000 1.320 205 S CA -0.430 57.755 58.200 -0.024 0.000 1.058 205 S CB 1.458 64.639 63.200 -0.031 0.000 0.882 205 S HN -0.117 nan 8.310 nan 0.000 0.498 206 K N 3.783 124.170 120.400 -0.022 0.000 2.103 206 K HA -0.056 4.264 4.320 0.000 0.000 0.207 206 K C 1.801 178.384 176.600 -0.028 0.000 1.048 206 K CA 1.752 58.028 56.287 -0.019 0.000 0.930 206 K CB -0.120 32.374 32.500 -0.011 0.000 0.716 206 K HN 0.669 nan 8.250 nan 0.000 0.444 207 K N -0.080 120.299 120.400 -0.035 0.000 2.281 207 K HA -0.109 4.211 4.320 0.000 0.000 0.203 207 K C 1.146 177.700 176.600 -0.077 0.000 1.046 207 K CA 0.534 56.793 56.287 -0.046 0.000 0.938 207 K CB -0.299 32.172 32.500 -0.047 0.000 0.737 207 K HN 0.309 nan 8.250 nan 0.000 0.458 208 A N 0.979 123.745 122.820 -0.090 0.000 5.391 208 A HA -0.318 4.002 4.320 0.000 0.000 0.315 208 A C 1.040 178.493 177.584 -0.218 0.000 1.874 208 A CA 1.523 53.481 52.037 -0.132 0.000 0.714 208 A CB -1.479 17.459 19.000 -0.104 0.000 1.335 208 A HN 0.246 nan 8.150 nan 0.000 0.382 209 L N 0.157 121.199 121.223 -0.302 0.000 2.599 209 L HA -0.062 4.278 4.340 0.000 0.000 0.230 209 L C 2.439 178.997 176.870 -0.520 0.000 1.141 209 L CA 0.806 55.339 54.840 -0.511 0.000 0.877 209 L CB -0.282 41.339 42.059 -0.731 0.000 1.009 209 L HN 0.680 nan 8.230 nan 0.000 0.447 210 Q N 0.902 120.537 119.800 -0.275 0.000 2.082 210 Q HA -0.229 4.111 4.340 0.000 0.000 0.211 210 Q C -0.369 175.550 176.000 -0.136 0.000 1.002 210 Q CA 2.300 58.027 55.803 -0.126 0.000 0.868 210 Q CB -1.389 27.321 28.738 -0.047 0.000 0.931 210 Q HN 0.329 nan 8.270 nan 0.000 0.414 211 P HA -0.163 nan 4.420 nan 0.000 0.216 211 P C 1.373 178.543 177.300 -0.216 0.000 1.150 211 P CA 1.118 64.120 63.100 -0.164 0.000 0.843 211 P CB -0.159 31.431 31.700 -0.182 0.000 0.787 212 I N -1.805 118.530 120.570 -0.392 0.000 2.113 212 I HA -0.249 3.922 4.170 0.000 0.000 0.238 212 I C 2.395 178.465 176.117 -0.079 0.000 1.070 212 I CA 1.804 62.857 61.300 -0.410 0.000 1.332 212 I CB -1.828 35.764 38.000 -0.681 0.000 1.044 212 I HN 0.068 nan 8.210 nan 0.000 0.402 213 Y N 1.251 121.503 120.300 -0.080 0.000 2.139 213 Y HA -0.322 4.228 4.550 0.000 0.000 0.282 213 Y C 2.597 178.489 175.900 -0.013 0.000 1.179 213 Y CA 0.886 58.980 58.100 -0.009 0.000 1.161 213 Y CB -0.289 38.165 38.460 -0.010 0.000 0.970 213 Y HN 0.269 nan 8.280 nan 0.000 0.511 214 D N 0.156 120.631 120.400 0.125 0.000 2.097 214 D HA -0.159 4.481 4.640 0.000 0.000 0.197 214 D C 2.086 178.422 176.300 0.059 0.000 0.984 214 D CA 1.018 55.060 54.000 0.071 0.000 0.826 214 D CB -0.518 40.304 40.800 0.036 0.000 0.973 214 D HN 0.247 nan 8.370 nan 0.000 0.460 215 L N 0.502 121.748 121.223 0.038 0.000 2.127 215 L HA -0.107 4.233 4.340 0.000 0.000 0.211 215 L C 1.956 178.871 176.870 0.075 0.000 1.089 215 L CA 1.432 56.303 54.840 0.051 0.000 0.757 215 L CB -0.581 41.498 42.059 0.035 0.000 0.899 215 L HN 0.026 nan 8.230 nan 0.000 0.434 216 L N -0.643 120.636 121.223 0.094 0.000 2.093 216 L HA -0.162 4.178 4.340 0.000 0.000 0.208 216 L C 2.540 179.453 176.870 0.071 0.000 1.085 216 L CA 1.450 56.351 54.840 0.101 0.000 0.755 216 L CB -0.523 41.620 42.059 0.140 0.000 0.904 216 L HN 0.407 nan 8.230 nan 0.000 0.435 217 E N -0.115 120.124 120.200 0.065 0.000 2.358 217 E HA -0.133 4.217 4.350 0.000 0.000 0.195 217 E C 0.980 177.606 176.600 0.043 0.000 1.010 217 E CA 0.410 56.837 56.400 0.044 0.000 0.856 217 E CB 0.202 29.924 29.700 0.037 0.000 0.795 217 E HN 0.390 nan 8.360 nan 0.000 0.504 218 N N -0.902 117.830 118.700 0.053 0.000 2.230 218 N HA 0.047 4.787 4.740 0.000 0.000 0.202 218 N C -0.355 175.193 175.510 0.062 0.000 1.119 218 N CA -0.033 53.051 53.050 0.057 0.000 0.851 218 N CB 0.485 39.012 38.487 0.068 0.000 0.990 218 N HN 0.209 nan 8.380 nan 0.000 0.497 219 C N -3.211 116.124 119.300 0.058 0.000 3.213 219 C HA 0.528 4.989 4.460 0.000 0.000 0.378 219 C C -0.858 174.161 174.990 0.048 0.000 2.095 219 C CA -0.816 58.236 59.018 0.057 0.000 1.161 219 C CB 1.017 28.795 27.740 0.064 0.000 2.466 219 C HN 0.092 nan 8.230 nan 0.000 0.426 220 D N 0.553 120.980 120.400 0.046 0.000 2.620 220 D HA 0.239 4.879 4.640 0.000 0.000 0.260 220 D C -0.113 176.211 176.300 0.040 0.000 1.367 220 D CA 0.240 54.263 54.000 0.038 0.000 0.805 220 D CB 1.200 42.017 40.800 0.028 0.000 1.096 220 D HN 0.434 nan 8.370 nan 0.000 0.488 221 V N 2.479 122.425 119.914 0.053 0.000 2.572 221 V HA 0.120 4.240 4.120 0.000 0.000 0.291 221 V C -1.917 174.214 176.094 0.062 0.000 1.039 221 V CA -1.000 61.334 62.300 0.057 0.000 1.055 221 V CB 0.386 32.256 31.823 0.078 0.000 0.969 221 V HN -0.081 nan 8.190 nan 0.000 0.482 222 P HA 0.141 nan 4.420 nan 0.000 0.264 222 P C 0.963 178.306 177.300 0.072 0.000 1.193 222 P CA 0.057 63.181 63.100 0.040 0.000 0.763 222 P CB 0.483 32.192 31.700 0.016 0.000 0.810 223 I N 2.920 123.528 120.570 0.063 0.000 2.657 223 I HA -0.249 3.921 4.170 0.000 0.000 0.261 223 I C 1.544 177.730 176.117 0.115 0.000 1.212 223 I CA 1.459 62.812 61.300 0.088 0.000 1.453 223 I CB 0.053 38.038 38.000 -0.026 0.000 1.092 223 I HN 0.331 nan 8.210 nan 0.000 0.452 224 S N -0.305 115.443 115.700 0.079 0.000 2.603 224 S HA 0.011 4.481 4.470 0.000 0.000 0.229 224 S C 1.441 176.117 174.600 0.127 0.000 0.972 224 S CA 0.186 58.451 58.200 0.107 0.000 0.935 224 S CB -0.114 63.104 63.200 0.031 0.000 0.769 224 S HN 0.357 nan 8.310 nan 0.000 0.536 225 K N 0.225 120.710 120.400 0.143 0.000 2.402 225 K HA 0.365 4.685 4.320 0.000 0.000 0.204 225 K C -0.806 175.960 176.600 0.278 0.000 1.056 225 K CA -0.080 56.271 56.287 0.107 0.000 1.069 225 K CB 0.349 32.872 32.500 0.038 0.000 0.888 225 K HN 0.312 nan 8.250 nan 0.000 0.546 226 L N 1.837 123.303 121.223 0.404 0.000 2.264 226 L HA 0.333 4.673 4.340 0.000 0.000 0.287 226 L C -0.625 176.556 176.870 0.519 0.000 1.039 226 L CA -0.592 54.565 54.840 0.529 0.000 0.829 226 L CB 0.865 43.247 42.059 0.538 0.000 1.211 226 L HN -0.089 nan 8.230 nan 0.000 0.427 227 L N 7.493 128.973 121.223 0.429 0.000 2.276 227 L HA 0.646 4.987 4.340 0.000 0.000 0.286 227 L C -2.445 174.500 176.870 0.125 0.000 1.024 227 L CA -1.524 53.433 54.840 0.195 0.000 0.826 227 L CB 1.440 43.530 42.059 0.051 0.000 1.211 227 L HN 0.309 nan 8.230 nan 0.000 0.422 228 P HA 0.291 nan 4.420 nan 0.000 0.293 228 P C -0.823 176.383 177.300 -0.157 0.000 1.313 228 P CA -0.244 62.776 63.100 -0.132 0.000 0.787 228 P CB 1.352 32.832 31.700 -0.367 0.000 0.910 229 T N 1.865 116.308 114.554 -0.185 0.000 2.936 229 T HA 0.271 4.621 4.350 0.000 0.000 0.282 229 T C 0.473 175.012 174.700 -0.269 0.000 1.003 229 T CA -0.108 61.780 62.100 -0.354 0.000 1.005 229 T CB 0.099 68.568 68.868 -0.666 0.000 1.097 229 T HN 0.530 nan 8.240 nan 0.000 0.532 230 H N -0.532 118.438 119.070 -0.166 0.000 3.179 230 H HA -0.157 4.399 4.556 0.000 0.000 0.250 230 H C 1.575 176.854 175.328 -0.082 0.000 1.142 230 H CA 1.026 57.007 56.048 -0.113 0.000 1.165 230 H CB -2.402 27.288 29.762 -0.119 0.000 1.253 230 H HN 0.524 nan 8.280 nan 0.000 0.325 231 V N -0.071 119.854 119.914 0.019 0.000 2.764 231 V HA -0.300 3.820 4.120 0.000 0.000 0.261 231 V C 1.717 177.917 176.094 0.175 0.000 1.108 231 V CA 2.370 64.705 62.300 0.057 0.000 1.129 231 V CB -0.734 31.115 31.823 0.044 0.000 0.701 231 V HN 0.693 nan 8.190 nan 0.000 0.495 232 N N 1.282 120.059 118.700 0.127 0.000 2.398 232 N HA -0.029 4.711 4.740 0.000 0.000 0.188 232 N C 1.736 177.244 175.510 -0.003 0.000 1.122 232 N CA 0.368 53.438 53.050 0.034 0.000 0.866 232 N CB -0.400 38.031 38.487 -0.094 0.000 0.970 232 N HN 0.695 nan 8.380 nan 0.000 0.462 233 R N 1.181 121.697 120.500 0.027 0.000 2.105 233 R HA -0.117 4.223 4.340 0.000 0.000 0.239 233 R C -0.055 176.255 176.300 0.016 0.000 1.135 233 R CA 1.279 57.385 56.100 0.010 0.000 0.967 233 R CB -0.701 29.588 30.300 -0.018 0.000 0.861 233 R HN 0.475 nan 8.270 nan 0.000 0.442 234 N N -1.102 117.614 118.700 0.026 0.000 2.367 234 N HA 0.059 4.799 4.740 0.000 0.000 0.278 234 N C 0.504 176.050 175.510 0.059 0.000 1.117 234 N CA -0.381 52.688 53.050 0.031 0.000 0.867 234 N CB 2.228 40.730 38.487 0.025 0.000 1.649 234 N HN -0.167 nan 8.380 nan 0.000 0.479 235 V N 1.144 121.089 119.914 0.052 0.000 2.250 235 V HA -0.165 3.955 4.120 0.000 0.000 0.250 235 V C -0.769 175.392 176.094 0.111 0.000 1.060 235 V CA 1.931 64.283 62.300 0.087 0.000 1.030 235 V CB -1.759 30.098 31.823 0.056 0.000 0.643 235 V HN 0.660 nan 8.190 nan 0.000 0.445 236 P HA -0.120 nan 4.420 nan 0.000 0.220 236 P C 1.930 179.254 177.300 0.039 0.000 1.148 236 P CA 1.261 64.391 63.100 0.049 0.000 0.803 236 P CB 0.010 31.726 31.700 0.027 0.000 0.782 237 L N -2.147 119.101 121.223 0.041 0.000 2.068 237 L HA -0.070 4.270 4.340 0.000 0.000 0.204 237 L C 2.237 179.128 176.870 0.034 0.000 1.076 237 L CA 1.207 56.050 54.840 0.006 0.000 0.753 237 L CB -0.628 41.426 42.059 -0.008 0.000 0.910 237 L HN -0.121 nan 8.230 nan 0.000 0.439 238 F N 1.270 121.196 119.950 -0.039 0.000 2.161 238 F HA -0.263 4.264 4.527 0.000 0.000 0.300 238 F C 2.320 178.114 175.800 -0.010 0.000 1.089 238 F CA 1.944 59.926 58.000 -0.029 0.000 1.282 238 F CB -0.148 38.838 39.000 -0.023 0.000 1.010 238 F HN 0.184 nan 8.300 nan 0.000 0.485 239 E N -0.655 119.545 120.200 0.000 0.000 2.208 239 E HA -0.211 4.139 4.350 0.000 0.000 0.193 239 E C 2.108 178.656 176.600 -0.087 0.000 0.988 239 E CA 0.995 57.353 56.400 -0.070 0.000 0.828 239 E CB -0.226 29.497 29.700 0.039 0.000 0.763 239 E HN 0.613 nan 8.360 nan 0.000 0.478 240 Q N 0.083 119.849 119.800 -0.057 0.000 2.245 240 Q HA -0.006 4.334 4.340 0.000 0.000 0.201 240 Q C 2.163 178.141 176.000 -0.037 0.000 0.955 240 Q CA 0.743 56.537 55.803 -0.015 0.000 0.870 240 Q CB 0.064 28.781 28.738 -0.034 0.000 0.945 240 Q HN 0.197 nan 8.270 nan 0.000 0.461 241 A N 0.973 123.709 122.820 -0.140 0.000 1.883 241 A HA -0.197 4.124 4.320 0.000 0.000 0.217 241 A C 2.013 179.541 177.584 -0.095 0.000 1.186 241 A CA 1.145 53.097 52.037 -0.142 0.000 0.624 241 A CB -0.753 18.106 19.000 -0.235 0.000 0.822 241 A HN 0.304 nan 8.150 nan 0.000 0.444 242 L N -1.080 119.984 121.223 -0.265 0.000 1.989 242 L HA -0.239 4.101 4.340 0.000 0.000 0.211 242 L C 2.694 179.529 176.870 -0.058 0.000 1.071 242 L CA 1.933 56.647 54.840 -0.211 0.000 0.749 242 L CB -0.546 41.346 42.059 -0.278 0.000 0.890 242 L HN 0.439 nan 8.230 nan 0.000 0.431 243 E N -0.126 120.068 120.200 -0.010 0.000 2.160 243 E HA -0.277 4.073 4.350 0.000 0.000 0.195 243 E C 1.878 178.555 176.600 0.128 0.000 0.991 243 E CA 1.302 57.735 56.400 0.055 0.000 0.810 243 E CB -0.223 29.534 29.700 0.094 0.000 0.742 243 E HN 0.393 nan 8.360 nan 0.000 0.466 244 F N -0.052 119.917 119.950 0.031 0.000 2.206 244 F HA 0.063 4.590 4.527 0.000 0.000 0.298 244 F C 1.942 177.748 175.800 0.010 0.000 1.090 244 F CA 1.289 59.329 58.000 0.067 0.000 1.323 244 F CB -0.425 38.560 39.000 -0.024 0.000 1.028 244 F HN 0.088 nan 8.300 nan 0.000 0.492 245 A N 0.277 123.102 122.820 0.008 0.000 1.929 245 A HA -0.106 4.214 4.320 0.000 0.000 0.216 245 A C 2.290 179.806 177.584 -0.113 0.000 1.176 245 A CA 1.286 53.274 52.037 -0.081 0.000 0.628 245 A CB -0.641 18.340 19.000 -0.033 0.000 0.816 245 A HN 0.395 nan 8.150 nan 0.000 0.444 246 R N -0.153 120.299 120.500 -0.079 0.000 2.148 246 R HA -0.024 4.316 4.340 0.000 0.000 0.227 246 R C 1.376 177.618 176.300 -0.097 0.000 1.103 246 R CA 1.288 57.345 56.100 -0.071 0.000 0.983 246 R CB -0.107 30.165 30.300 -0.047 0.000 0.874 246 R HN 0.436 nan 8.270 nan 0.000 0.451 247 K N -0.917 119.399 120.400 -0.139 0.000 2.505 247 K HA 0.094 4.414 4.320 0.000 0.000 0.192 247 K C 0.565 177.048 176.600 -0.195 0.000 1.025 247 K CA 0.603 56.795 56.287 -0.158 0.000 1.086 247 K CB 0.776 33.177 32.500 -0.165 0.000 0.840 247 K HN 0.379 nan 8.250 nan 0.000 0.514 248 G N 0.628 109.308 108.800 -0.200 0.000 2.168 248 G HA2 -0.180 3.780 3.960 0.000 0.000 0.197 248 G HA3 -0.180 3.780 3.960 0.000 0.000 0.197 248 G C 0.240 175.015 174.900 -0.209 0.000 0.997 248 G CA -0.422 44.578 45.100 -0.165 0.000 0.658 248 G HN 0.465 nan 8.290 nan 0.000 0.513 249 G N -0.709 107.852 108.800 -0.397 0.000 2.437 249 G HA2 0.629 4.589 3.960 0.000 0.000 0.319 249 G HA3 0.629 4.589 3.960 0.000 0.000 0.319 249 G C -0.240 174.607 174.900 -0.087 0.000 1.158 249 G CA 0.283 45.151 45.100 -0.387 0.000 0.899 249 G HN 0.432 nan 8.290 nan 0.000 0.502 250 T N 0.888 115.483 114.554 0.069 0.000 2.829 250 T HA 0.499 4.849 4.350 0.000 0.000 0.282 250 T C 0.238 174.922 174.700 -0.027 0.000 0.990 250 T CA -0.072 62.011 62.100 -0.029 0.000 1.028 250 T CB 0.901 69.651 68.868 -0.196 0.000 0.951 250 T HN 0.547 nan 8.240 nan 0.000 0.460 251 I N -0.028 120.507 120.570 -0.060 0.000 2.474 251 I HA 0.681 4.851 4.170 0.000 0.000 0.294 251 I C -0.968 175.068 176.117 -0.135 0.000 1.005 251 I CA -1.038 60.223 61.300 -0.065 0.000 1.113 251 I CB 1.915 39.905 38.000 -0.016 0.000 1.289 251 I HN 0.318 nan 8.210 nan 0.000 0.436 252 D N 6.632 126.928 120.400 -0.173 0.000 2.274 252 D HA 0.495 5.135 4.640 0.000 0.000 0.239 252 D C -0.699 175.511 176.300 -0.151 0.000 1.104 252 D CA -0.198 53.684 54.000 -0.197 0.000 0.840 252 D CB 1.217 41.853 40.800 -0.274 0.000 1.100 252 D HN 0.534 nan 8.370 nan 0.000 0.477 253 I N 3.072 123.581 120.570 -0.102 0.000 2.336 253 I HA 0.167 4.337 4.170 0.000 0.000 0.292 253 I C 0.369 176.437 176.117 -0.082 0.000 0.991 253 I CA -0.569 60.698 61.300 -0.055 0.000 1.227 253 I CB 1.784 39.781 38.000 -0.005 0.000 1.366 253 I HN 0.201 nan 8.210 nan 0.000 0.466 254 T N 4.061 118.580 114.554 -0.057 0.000 2.761 254 T HA 0.048 4.399 4.350 0.000 0.000 0.296 254 T C 1.146 175.840 174.700 -0.009 0.000 0.934 254 T CA -0.332 61.756 62.100 -0.021 0.000 1.091 254 T CB 0.748 69.689 68.868 0.123 0.000 0.896 254 T HN 0.789 nan 8.240 nan 0.000 0.515 255 S N 1.653 117.337 115.700 -0.027 0.000 2.660 255 S HA -0.032 4.438 4.470 0.000 0.000 0.223 255 S C 1.785 176.374 174.600 -0.018 0.000 0.963 255 S CA 0.242 58.420 58.200 -0.037 0.000 0.932 255 S CB -0.209 62.956 63.200 -0.058 0.000 0.775 255 S HN 0.645 nan 8.310 nan 0.000 0.531 256 S N 0.511 116.216 115.700 0.008 0.000 2.556 256 S HA 0.404 4.874 4.470 0.000 0.000 0.216 256 S C 0.244 174.868 174.600 0.041 0.000 0.970 256 S CA -0.672 57.539 58.200 0.019 0.000 0.912 256 S CB -0.538 62.676 63.200 0.023 0.000 0.790 256 S HN 0.546 nan 8.310 nan 0.000 0.504 257 I N 2.770 123.361 120.570 0.035 0.000 2.339 257 I HA 0.330 4.501 4.170 0.000 0.000 0.290 257 I C -0.195 175.931 176.117 0.015 0.000 0.994 257 I CA -0.768 60.560 61.300 0.046 0.000 1.191 257 I CB 1.832 39.854 38.000 0.037 0.000 1.343 257 I HN 0.146 nan 8.210 nan 0.000 0.458 258 D N 3.361 123.775 120.400 0.023 0.000 2.369 258 D HA 0.046 4.687 4.640 0.000 0.000 0.211 258 D C 0.080 176.368 176.300 -0.020 0.000 1.077 258 D CA -0.079 53.917 54.000 -0.007 0.000 0.842 258 D CB 0.372 41.168 40.800 -0.006 0.000 0.947 258 D HN 0.677 nan 8.370 nan 0.000 0.509 259 E N -0.748 119.448 120.200 -0.008 0.000 2.407 259 E HA 0.240 4.591 4.350 0.000 0.000 0.279 259 E C -2.442 174.156 176.600 -0.003 0.000 1.012 259 E CA -1.654 54.734 56.400 -0.019 0.000 0.800 259 E CB 1.459 31.149 29.700 -0.017 0.000 1.276 259 E HN -0.218 nan 8.360 nan 0.000 0.452 260 P HA 0.070 nan 4.420 nan 0.000 0.241 260 P C -0.058 177.189 177.300 -0.088 0.000 1.191 260 P CA 0.251 63.327 63.100 -0.039 0.000 0.771 260 P CB 0.365 32.053 31.700 -0.020 0.000 0.929 261 V N 0.856 120.685 119.914 -0.142 0.000 2.409 261 V HA 0.514 4.634 4.120 0.000 0.000 0.290 261 V C 0.469 176.421 176.094 -0.236 0.000 1.017 261 V CA -1.298 60.843 62.300 -0.265 0.000 0.841 261 V CB 1.094 32.607 31.823 -0.516 0.000 1.003 261 V HN 0.112 nan 8.190 nan 0.000 0.426 262 A N 8.146 130.857 122.820 -0.181 0.000 2.448 262 A HA 0.483 4.804 4.320 0.000 0.000 0.239 262 A C -0.729 176.739 177.584 -0.194 0.000 1.080 262 A CA -0.658 51.295 52.037 -0.140 0.000 0.779 262 A CB 0.073 19.026 19.000 -0.078 0.000 1.026 262 A HN 0.636 nan 8.150 nan 0.000 0.499 263 P HA -0.192 nan 4.420 nan 0.000 0.214 263 P C 1.522 178.690 177.300 -0.219 0.000 1.162 263 P CA 2.192 65.200 63.100 -0.154 0.000 0.879 263 P CB -0.032 31.604 31.700 -0.108 0.000 0.786 264 A N 0.714 123.392 122.820 -0.236 0.000 1.865 264 A HA -0.244 4.076 4.320 0.000 0.000 0.217 264 A C 2.462 179.614 177.584 -0.721 0.000 1.191 264 A CA 2.117 53.914 52.037 -0.400 0.000 0.623 264 A CB -1.665 17.195 19.000 -0.233 0.000 0.826 264 A HN 0.255 nan 8.150 nan 0.000 0.444 265 E N -0.563 119.283 120.200 -0.589 0.000 2.058 265 E HA -0.161 4.190 4.350 0.000 0.000 0.194 265 E C 2.138 178.498 176.600 -0.399 0.000 0.997 265 E CA 1.258 57.326 56.400 -0.554 0.000 0.801 265 E CB -0.509 29.076 29.700 -0.192 0.000 0.746 265 E HN 0.509 nan 8.360 nan 0.000 0.450 266 G N 1.767 110.348 108.800 -0.365 0.000 2.514 266 G HA2 -0.283 3.678 3.960 0.000 0.000 0.217 266 G HA3 -0.283 3.678 3.960 0.000 0.000 0.217 266 G C 1.662 176.580 174.900 0.029 0.000 1.198 266 G CA 1.297 46.220 45.100 -0.295 0.000 0.780 266 G HN 0.287 nan 8.290 nan 0.000 0.565 267 I N 1.477 121.995 120.570 -0.086 0.000 2.127 267 I HA -0.240 3.930 4.170 0.000 0.000 0.241 267 I C 3.379 179.510 176.117 0.024 0.000 1.075 267 I CA 1.178 62.466 61.300 -0.020 0.000 1.334 267 I CB -0.525 37.418 38.000 -0.096 0.000 1.040 267 I HN 0.273 nan 8.210 nan 0.000 0.405 268 A N 0.884 123.614 122.820 -0.151 0.000 1.873 268 A HA -0.298 4.022 4.320 0.000 0.000 0.218 268 A C 2.424 180.079 177.584 0.119 0.000 1.193 268 A CA 2.213 54.261 52.037 0.018 0.000 0.629 268 A CB -0.835 18.009 19.000 -0.259 0.000 0.826 268 A HN 0.379 nan 8.150 nan 0.000 0.447 269 R N -0.547 119.998 120.500 0.075 0.000 2.170 269 R HA -0.131 4.209 4.340 0.000 0.000 0.242 269 R C 2.095 178.496 176.300 0.170 0.000 1.145 269 R CA 1.404 57.600 56.100 0.159 0.000 0.984 269 R CB -0.333 30.103 30.300 0.227 0.000 0.869 269 R HN 0.502 nan 8.270 nan 0.000 0.455 270 A N -0.384 122.537 122.820 0.169 0.000 1.930 270 A HA -0.007 4.313 4.320 0.000 0.000 0.215 270 A C 2.124 179.752 177.584 0.073 0.000 1.176 270 A CA 0.974 53.065 52.037 0.090 0.000 0.632 270 A CB -0.117 18.931 19.000 0.079 0.000 0.819 270 A HN 0.186 nan 8.150 nan 0.000 0.445 271 V N 0.398 120.380 119.914 0.113 0.000 2.307 271 V HA -0.310 3.810 4.120 0.000 0.000 0.245 271 V C 2.559 178.692 176.094 0.066 0.000 1.045 271 V CA 2.151 64.503 62.300 0.087 0.000 1.024 271 V CB -1.142 30.754 31.823 0.122 0.000 0.651 271 V HN 0.647 nan 8.190 nan 0.000 0.449 272 Q N 0.437 120.294 119.800 0.095 0.000 2.181 272 Q HA -0.187 4.153 4.340 0.000 0.000 0.205 272 Q C 2.311 178.343 176.000 0.054 0.000 0.980 272 Q CA 1.728 57.577 55.803 0.078 0.000 0.862 272 Q CB -0.483 28.316 28.738 0.103 0.000 0.905 272 Q HN 0.672 nan 8.270 nan 0.000 0.429 273 A N 0.302 123.153 122.820 0.051 0.000 2.067 273 A HA 0.132 4.453 4.320 0.000 0.000 0.219 273 A C 1.725 179.315 177.584 0.011 0.000 1.158 273 A CA 1.272 53.325 52.037 0.026 0.000 0.661 273 A CB -0.304 18.702 19.000 0.010 0.000 0.801 273 A HN 0.524 nan 8.150 nan 0.000 0.452 274 G N -1.888 106.919 108.800 0.013 0.000 2.175 274 G HA2 -0.117 3.843 3.960 0.000 0.000 0.182 274 G HA3 -0.117 3.843 3.960 0.000 0.000 0.182 274 G C -0.079 174.818 174.900 -0.006 0.000 1.003 274 G CA -0.061 45.040 45.100 0.002 0.000 0.666 274 G HN 0.282 nan 8.290 nan 0.000 0.506 275 I N 2.330 122.898 120.570 -0.003 0.000 2.519 275 I HA 0.351 4.521 4.170 0.000 0.000 0.287 275 I C -1.197 174.920 176.117 -0.000 0.000 1.047 275 I CA -2.705 58.589 61.300 -0.010 0.000 1.381 275 I CB 0.151 38.142 38.000 -0.014 0.000 1.417 275 I HN -0.019 nan 8.210 nan 0.000 0.540 276 P HA 0.252 nan 4.420 nan 0.000 0.276 276 P C 0.774 178.082 177.300 0.014 0.000 1.261 276 P CA -0.506 62.595 63.100 0.002 0.000 0.800 276 P CB 1.406 33.106 31.700 -0.000 0.000 1.066 277 L N 0.405 121.641 121.223 0.021 0.000 2.291 277 L HA -0.072 4.268 4.340 0.000 0.000 0.214 277 L C 2.397 179.289 176.870 0.036 0.000 1.120 277 L CA 1.250 56.113 54.840 0.039 0.000 0.799 277 L CB -0.789 41.300 42.059 0.050 0.000 0.925 277 L HN 0.395 nan 8.230 nan 0.000 0.446 278 A N -0.217 122.622 122.820 0.032 0.000 2.216 278 A HA -0.085 4.235 4.320 0.000 0.000 0.214 278 A C 2.052 179.660 177.584 0.039 0.000 1.160 278 A CA 0.900 52.961 52.037 0.041 0.000 0.725 278 A CB -0.311 18.713 19.000 0.041 0.000 0.784 278 A HN 0.332 nan 8.150 nan 0.000 0.472 279 R N -0.907 119.604 120.500 0.018 0.000 2.437 279 R HA 0.234 4.574 4.340 0.000 0.000 0.257 279 R C -0.736 175.544 176.300 -0.032 0.000 0.927 279 R CA 0.162 56.261 56.100 -0.001 0.000 1.078 279 R CB 0.626 30.922 30.300 -0.006 0.000 1.161 279 R HN 0.300 nan 8.270 nan 0.000 0.529 280 V N 1.629 121.534 119.914 -0.016 0.000 2.555 280 V HA 0.394 4.514 4.120 0.000 0.000 0.302 280 V C 0.190 176.264 176.094 -0.033 0.000 1.038 280 V CA -0.630 61.657 62.300 -0.022 0.000 0.887 280 V CB 1.858 33.692 31.823 0.018 0.000 0.991 280 V HN 0.245 nan 8.190 nan 0.000 0.434 281 T N 2.226 116.739 114.554 -0.068 0.000 2.903 281 T HA 0.771 5.122 4.350 0.000 0.000 0.299 281 T C -1.249 173.407 174.700 -0.073 0.000 1.093 281 T CA -0.716 61.343 62.100 -0.068 0.000 1.002 281 T CB 1.907 70.707 68.868 -0.113 0.000 1.127 281 T HN 0.454 nan 8.240 nan 0.000 0.488 282 L N 2.686 123.872 121.223 -0.063 0.000 2.333 282 L HA 0.761 5.101 4.340 0.000 0.000 0.280 282 L C 0.047 176.875 176.870 -0.070 0.000 1.004 282 L CA 0.008 54.802 54.840 -0.077 0.000 0.820 282 L CB 1.793 43.798 42.059 -0.090 0.000 1.247 282 L HN 1.097 nan 8.230 nan 0.000 0.416 283 S N 1.565 117.219 115.700 -0.077 0.000 2.689 283 S HA 0.625 5.095 4.470 0.000 0.000 0.306 283 S C 0.596 175.186 174.600 -0.018 0.000 1.104 283 S CA 0.049 58.228 58.200 -0.034 0.000 0.973 283 S CB 1.601 64.752 63.200 -0.081 0.000 1.121 283 S HN 0.734 nan 8.310 nan 0.000 0.523 284 S N -0.202 115.516 115.700 0.030 0.000 2.506 284 S HA 0.154 4.624 4.470 0.000 0.000 0.230 284 S C 0.377 174.973 174.600 -0.007 0.000 1.066 284 S CA 0.974 59.159 58.200 -0.025 0.000 0.940 284 S CB -0.787 62.363 63.200 -0.084 0.000 0.818 284 S HN 1.095 nan 8.310 nan 0.000 0.518 285 D N 1.247 121.701 120.400 0.090 0.000 2.809 285 D HA -0.065 4.576 4.640 0.000 0.000 0.234 285 D C 0.306 176.607 176.300 0.001 0.000 1.111 285 D CA 0.890 55.018 54.000 0.214 0.000 0.726 285 D CB -1.679 39.356 40.800 0.392 0.000 1.089 285 D HN 0.735 nan 8.370 nan 0.000 0.436 286 G N 0.352 108.988 108.800 -0.273 0.000 2.647 286 G HA2 0.158 4.118 3.960 0.000 0.000 0.234 286 G HA3 0.158 4.118 3.960 0.000 0.000 0.234 286 G C 0.867 175.694 174.900 -0.121 0.000 1.252 286 G CA 0.301 45.029 45.100 -0.620 0.000 0.846 286 G HN 0.457 nan 8.290 nan 0.000 0.589 287 N N -1.286 117.357 118.700 -0.095 0.000 2.604 287 N HA -0.174 4.566 4.740 0.000 0.000 0.246 287 N C 0.946 176.472 175.510 0.027 0.000 1.190 287 N CA 1.386 54.462 53.050 0.042 0.000 0.738 287 N CB -0.746 37.820 38.487 0.132 0.000 1.125 287 N HN 0.912 nan 8.380 nan 0.000 0.561 288 G N -1.415 107.406 108.800 0.035 0.000 2.557 288 G HA2 0.533 4.493 3.960 0.000 0.000 0.292 288 G HA3 0.533 4.493 3.960 0.000 0.000 0.292 288 G C -0.108 174.735 174.900 -0.095 0.000 1.237 288 G CA -0.013 45.025 45.100 -0.102 0.000 0.978 288 G HN 0.277 nan 8.290 nan 0.000 0.498 289 S N -0.507 115.109 115.700 -0.141 0.000 2.578 289 S HA 0.450 4.920 4.470 0.000 0.000 0.283 289 S C -0.356 174.202 174.600 -0.070 0.000 1.195 289 S CA -0.736 57.412 58.200 -0.087 0.000 1.050 289 S CB 1.970 65.108 63.200 -0.104 0.000 1.012 289 S HN 0.435 nan 8.310 nan 0.000 0.511 290 Q N 2.249 122.027 119.800 -0.037 0.000 2.788 290 Q HA 0.366 4.706 4.340 0.000 0.000 0.278 290 Q C -2.515 173.420 176.000 -0.109 0.000 1.126 290 Q CA -1.634 54.126 55.803 -0.072 0.000 1.017 290 Q CB 1.121 29.928 28.738 0.115 0.000 1.219 290 Q HN 0.592 nan 8.270 nan 0.000 0.503 291 P HA 0.440 nan 4.420 nan 0.000 0.290 291 P C -0.874 176.135 177.300 -0.485 0.000 1.275 291 P CA -0.454 62.517 63.100 -0.214 0.000 0.841 291 P CB 1.008 32.613 31.700 -0.159 0.000 1.042 292 F N 1.399 121.208 119.950 -0.236 0.000 2.561 292 F HA 0.560 5.087 4.527 0.000 0.000 0.321 292 F C 0.009 175.598 175.800 -0.353 0.000 1.065 292 F CA -0.484 57.452 58.000 -0.107 0.000 0.934 292 F CB 1.475 40.460 39.000 -0.025 0.000 1.215 292 F HN 0.137 nan 8.300 nan 0.000 0.471 293 F N 0.645 120.721 119.950 0.210 0.000 2.563 293 F HA 0.349 4.876 4.527 0.000 0.000 0.316 293 F C 0.351 176.194 175.800 0.072 0.000 1.076 293 F CA -1.106 56.960 58.000 0.109 0.000 0.921 293 F CB 1.226 40.227 39.000 0.002 0.000 1.209 293 F HN 0.485 nan 8.300 nan 0.000 0.462 294 D N 0.246 120.773 120.400 0.212 0.000 2.006 294 D HA 0.009 4.649 4.640 0.000 0.000 0.304 294 D C 0.249 176.598 176.300 0.081 0.000 1.101 294 D CA 0.881 54.955 54.000 0.125 0.000 0.903 294 D CB -0.132 40.720 40.800 0.086 0.000 1.058 294 D HN 0.482 nan 8.370 nan 0.000 0.361 295 D N -1.948 118.481 120.400 0.048 0.000 2.479 295 D HA 0.132 4.772 4.640 0.000 0.000 0.216 295 D C 0.467 176.766 176.300 -0.002 0.000 1.110 295 D CA -0.025 53.984 54.000 0.015 0.000 0.841 295 D CB 0.582 41.392 40.800 0.016 0.000 1.040 295 D HN 0.357 nan 8.370 nan 0.000 0.505 296 E N 0.076 120.285 120.200 0.015 0.000 2.499 296 E HA 0.277 4.627 4.350 0.000 0.000 0.199 296 E C 0.678 177.284 176.600 0.009 0.000 1.016 296 E CA -0.140 56.265 56.400 0.009 0.000 0.933 296 E CB 0.839 30.552 29.700 0.022 0.000 1.050 296 E HN 0.196 nan 8.360 nan 0.000 0.462 297 G N 2.125 110.915 108.800 -0.016 0.000 2.153 297 G HA2 -0.303 3.657 3.960 0.000 0.000 0.252 297 G HA3 -0.303 3.657 3.960 0.000 0.000 0.252 297 G C -0.145 174.901 174.900 0.244 0.000 0.994 297 G CA -0.030 45.042 45.100 -0.046 0.000 0.698 297 G HN 0.331 nan 8.290 nan 0.000 0.521 298 N N -0.149 118.694 118.700 0.239 0.000 2.444 298 N HA 0.429 5.169 4.740 0.000 0.000 0.271 298 N C 0.245 175.877 175.510 0.203 0.000 1.069 298 N CA -0.526 52.655 53.050 0.217 0.000 0.965 298 N CB 1.195 39.740 38.487 0.097 0.000 1.092 298 N HN 0.345 nan 8.380 nan 0.000 0.476 299 L N 3.078 124.341 121.223 0.067 0.000 2.367 299 L HA 0.129 4.470 4.340 0.000 0.000 0.275 299 L C 1.493 178.253 176.870 -0.183 0.000 1.129 299 L CA 0.146 54.773 54.840 -0.355 0.000 0.839 299 L CB 0.820 42.666 42.059 -0.354 0.000 1.133 299 L HN 0.694 nan 8.230 nan 0.000 0.453 300 T N -0.061 114.391 114.554 -0.169 0.000 3.111 300 T HA 0.244 4.594 4.350 0.000 0.000 0.236 300 T C 0.387 174.882 174.700 -0.340 0.000 0.984 300 T CA -0.036 61.953 62.100 -0.186 0.000 1.195 300 T CB -0.089 68.755 68.868 -0.040 0.000 0.929 300 T HN 0.626 nan 8.240 nan 0.000 0.431 301 H N -0.188 118.850 119.070 -0.053 0.000 2.771 301 H HA 0.870 5.426 4.556 0.000 0.000 0.367 301 H C -1.040 174.304 175.328 0.027 0.000 1.172 301 H CA -1.292 54.747 56.048 -0.014 0.000 1.186 301 H CB 1.976 31.720 29.762 -0.030 0.000 1.790 301 H HN 0.380 nan 8.280 nan 0.000 0.556 302 I N -0.244 120.421 120.570 0.160 0.000 2.828 302 I HA 0.598 4.769 4.170 0.000 0.000 0.295 302 I C -0.794 175.376 176.117 0.088 0.000 1.459 302 I CA -0.128 61.231 61.300 0.098 0.000 1.015 302 I CB 1.902 39.904 38.000 0.003 0.000 1.345 302 I HN 0.835 nan 8.210 nan 0.000 0.449 303 G N 4.506 113.352 108.800 0.077 0.000 2.650 303 G HA2 0.640 4.600 3.960 0.000 0.000 0.310 303 G HA3 0.640 4.600 3.960 0.000 0.000 0.310 303 G C -1.976 172.943 174.900 0.032 0.000 1.270 303 G CA -0.441 44.693 45.100 0.057 0.000 0.810 303 G HN 0.504 nan 8.290 nan 0.000 0.493 304 V N 0.123 120.055 119.914 0.030 0.000 2.823 304 V HA 0.783 4.903 4.120 0.000 0.000 0.312 304 V C 0.370 176.472 176.094 0.013 0.000 1.072 304 V CA -0.544 61.764 62.300 0.014 0.000 0.937 304 V CB 1.399 33.232 31.823 0.016 0.000 1.013 304 V HN 1.360 nan 8.190 nan 0.000 0.430 305 A N 2.214 125.027 122.820 -0.012 0.000 2.309 305 A HA 0.864 5.185 4.320 0.000 0.000 0.298 305 A C 0.443 177.965 177.584 -0.103 0.000 1.165 305 A CA 0.248 52.260 52.037 -0.041 0.000 0.821 305 A CB 0.869 19.842 19.000 -0.044 0.000 1.102 305 A HN 1.193 nan 8.150 nan 0.000 0.500 306 G N -0.515 108.232 108.800 -0.088 0.000 2.705 306 G HA2 0.544 4.505 3.960 0.000 0.000 0.299 306 G HA3 0.544 4.505 3.960 0.000 0.000 0.299 306 G C -0.315 174.478 174.900 -0.179 0.000 1.315 306 G CA -0.423 44.641 45.100 -0.061 0.000 1.045 306 G HN 0.488 nan 8.290 nan 0.000 0.517 307 F N -0.032 119.949 119.950 0.051 0.000 2.714 307 F HA 0.130 4.657 4.527 0.001 0.000 0.294 307 F C 2.736 178.556 175.800 0.033 0.000 1.120 307 F CA 0.464 58.492 58.000 0.046 0.000 1.398 307 F CB 0.292 39.327 39.000 0.059 0.000 1.120 307 F HN 0.502 nan 8.300 nan 0.000 0.589 308 E N 0.523 120.843 120.200 0.201 0.000 2.208 308 E HA -0.267 4.084 4.350 0.000 0.000 0.202 308 E C 1.386 178.030 176.600 0.073 0.000 1.014 308 E CA 2.063 58.538 56.400 0.125 0.000 0.819 308 E CB -1.643 28.111 29.700 0.090 0.000 0.735 308 E HN 0.438 nan 8.360 nan 0.000 0.469 309 T N -0.049 114.532 114.554 0.045 0.000 3.098 309 T HA 0.053 4.403 4.350 0.000 0.000 0.266 309 T C 2.048 176.730 174.700 -0.029 0.000 1.145 309 T CA 0.653 62.756 62.100 0.005 0.000 1.092 309 T CB -0.197 68.665 68.868 -0.010 0.000 0.908 309 T HN 0.094 nan 8.240 nan 0.000 0.526 310 L N -0.089 121.114 121.223 -0.033 0.000 1.993 310 L HA 0.142 4.483 4.340 0.000 0.000 0.206 310 L C 2.615 179.376 176.870 -0.181 0.000 1.074 310 L CA 0.988 55.737 54.840 -0.153 0.000 0.746 310 L CB -0.558 41.363 42.059 -0.230 0.000 0.896 310 L HN 0.197 nan 8.230 nan 0.000 0.435 311 L N -0.089 121.085 121.223 -0.083 0.000 2.012 311 L HA -0.266 4.074 4.340 0.000 0.000 0.210 311 L C 2.643 179.515 176.870 0.004 0.000 1.073 311 L CA 1.480 56.330 54.840 0.016 0.000 0.748 311 L CB -0.224 41.915 42.059 0.133 0.000 0.891 311 L HN 0.323 nan 8.230 nan 0.000 0.431 312 E N -0.838 119.364 120.200 0.003 0.000 2.065 312 E HA -0.276 4.075 4.350 0.000 0.000 0.201 312 E C 1.891 178.480 176.600 -0.020 0.000 1.016 312 E CA 2.172 58.572 56.400 0.000 0.000 0.818 312 E CB -0.316 29.385 29.700 0.001 0.000 0.749 312 E HN 0.567 nan 8.360 nan 0.000 0.453 313 T N 1.082 115.607 114.554 -0.049 0.000 2.665 313 T HA -0.170 4.180 4.350 0.000 0.000 0.268 313 T C 2.158 176.813 174.700 -0.076 0.000 1.035 313 T CA 1.520 63.575 62.100 -0.075 0.000 1.151 313 T CB -0.432 68.372 68.868 -0.106 0.000 0.862 313 T HN -0.011 nan 8.240 nan 0.000 0.438 314 V N 1.689 121.565 119.914 -0.063 0.000 2.332 314 V HA -0.260 3.860 4.120 0.000 0.000 0.248 314 V C 2.641 178.731 176.094 -0.006 0.000 1.055 314 V CA 1.762 64.045 62.300 -0.028 0.000 1.038 314 V CB -0.828 31.004 31.823 0.015 0.000 0.651 314 V HN 0.523 nan 8.190 nan 0.000 0.450 315 Q N -0.250 119.552 119.800 0.003 0.000 2.046 315 Q HA -0.131 4.209 4.340 0.000 0.000 0.200 315 Q C 2.201 178.208 176.000 0.012 0.000 0.975 315 Q CA 1.706 57.516 55.803 0.012 0.000 0.836 315 Q CB -0.333 28.415 28.738 0.016 0.000 0.896 315 Q HN 0.558 nan 8.270 nan 0.000 0.428 316 V N 1.108 121.027 119.914 0.008 0.000 3.241 316 V HA -0.177 3.944 4.120 0.000 0.000 0.269 316 V C 1.802 177.938 176.094 0.071 0.000 1.151 316 V CA 1.136 63.459 62.300 0.039 0.000 1.158 316 V CB -0.520 31.332 31.823 0.048 0.000 0.764 316 V HN 0.312 nan 8.190 nan 0.000 0.508 317 L N -1.225 119.986 121.223 -0.021 0.000 2.189 317 L HA 0.011 4.351 4.340 0.000 0.000 0.199 317 L C 2.408 179.278 176.870 0.001 0.000 1.074 317 L CA 0.611 55.365 54.840 -0.142 0.000 0.783 317 L CB -0.246 41.638 42.059 -0.291 0.000 0.955 317 L HN 0.136 nan 8.230 nan 0.000 0.460 318 V N 0.165 120.114 119.914 0.059 0.000 2.255 318 V HA -0.254 3.866 4.120 0.000 0.000 0.247 318 V C 1.256 177.407 176.094 0.095 0.000 1.051 318 V CA 1.612 63.979 62.300 0.111 0.000 1.018 318 V CB -0.635 31.228 31.823 0.066 0.000 0.641 318 V HN 0.363 nan 8.190 nan 0.000 0.445 319 K N -0.528 119.904 120.400 0.053 0.000 2.127 319 K HA 0.279 4.600 4.320 0.000 0.000 0.240 319 K C 0.572 177.175 176.600 0.004 0.000 1.024 319 K CA -0.091 56.212 56.287 0.027 0.000 0.918 319 K CB 0.594 33.099 32.500 0.009 0.000 1.108 319 K HN 0.093 nan 8.250 nan 0.000 0.485 320 D N -0.802 119.559 120.400 -0.066 0.000 3.877 320 D HA -0.263 4.377 4.640 0.000 0.000 0.210 320 D C 0.593 176.685 176.300 -0.347 0.000 1.449 320 D CA 2.203 56.063 54.000 -0.233 0.000 2.322 320 D CB -0.915 39.720 40.800 -0.276 0.000 1.269 320 D HN 0.656 nan 8.370 nan 0.000 0.404 321 Y N 0.788 121.069 120.300 -0.031 0.000 2.607 321 Y HA 0.279 4.829 4.550 0.000 0.000 0.266 321 Y C -0.189 175.814 175.900 0.171 0.000 1.178 321 Y CA -0.095 58.004 58.100 -0.003 0.000 1.226 321 Y CB 0.150 38.498 38.460 -0.188 0.000 1.144 321 Y HN -0.082 nan 8.280 nan 0.000 0.528 322 D N 0.453 120.990 120.400 0.229 0.000 2.810 322 D HA -0.263 4.377 4.640 0.000 0.000 0.224 322 D C -0.373 176.164 176.300 0.394 0.000 1.222 322 D CA 0.893 55.037 54.000 0.241 0.000 0.698 322 D CB -1.168 39.725 40.800 0.155 0.000 0.961 322 D HN 0.365 nan 8.370 nan 0.000 0.403 323 F N -0.166 119.839 119.950 0.091 0.000 2.452 323 F HA 0.477 5.004 4.527 0.000 0.000 0.353 323 F C 1.226 177.066 175.800 0.067 0.000 1.089 323 F CA -1.020 57.026 58.000 0.078 0.000 1.080 323 F CB 1.065 40.111 39.000 0.075 0.000 1.399 323 F HN 0.002 nan 8.300 nan 0.000 0.492 324 S N 0.276 116.106 115.700 0.216 0.000 2.475 324 S HA 0.319 4.789 4.470 0.000 0.000 0.298 324 S C 0.475 175.182 174.600 0.178 0.000 1.119 324 S CA -0.731 57.563 58.200 0.157 0.000 1.085 324 S CB 1.311 64.569 63.200 0.097 0.000 1.028 324 S HN 0.461 nan 8.310 nan 0.000 0.489 325 I N 2.155 122.801 120.570 0.127 0.000 2.381 325 I HA -0.184 3.986 4.170 0.000 0.000 0.255 325 I C 2.605 178.769 176.117 0.078 0.000 1.140 325 I CA 1.496 62.799 61.300 0.005 0.000 1.404 325 I CB -1.099 36.713 38.000 -0.314 0.000 1.075 325 I HN 0.778 nan 8.210 nan 0.000 0.433 326 S N 0.199 116.031 115.700 0.220 0.000 2.329 326 S HA -0.177 4.293 4.470 0.000 0.000 0.215 326 S C 1.870 176.567 174.600 0.162 0.000 1.031 326 S CA 1.397 59.741 58.200 0.241 0.000 0.985 326 S CB -0.298 63.037 63.200 0.224 0.000 0.917 326 S HN 0.426 nan 8.310 nan 0.000 0.441 327 D N 1.454 121.930 120.400 0.126 0.000 2.158 327 D HA -0.059 4.581 4.640 0.000 0.000 0.197 327 D C 2.006 178.442 176.300 0.228 0.000 0.995 327 D CA 1.285 55.348 54.000 0.106 0.000 0.846 327 D CB -0.521 40.241 40.800 -0.062 0.000 0.941 327 D HN 0.450 nan 8.370 nan 0.000 0.456 328 A N 0.142 123.145 122.820 0.305 0.000 2.070 328 A HA -0.076 4.244 4.320 0.000 0.000 0.220 328 A C 2.312 179.991 177.584 0.158 0.000 1.159 328 A CA 0.677 52.878 52.037 0.274 0.000 0.656 328 A CB -0.454 18.676 19.000 0.216 0.000 0.800 328 A HN 0.228 nan 8.150 nan 0.000 0.453 329 L N -1.270 120.046 121.223 0.155 0.000 2.209 329 L HA -0.068 4.272 4.340 0.000 0.000 0.207 329 L C 2.688 179.653 176.870 0.159 0.000 1.094 329 L CA 0.450 55.390 54.840 0.166 0.000 0.790 329 L CB -0.355 41.800 42.059 0.160 0.000 0.932 329 L HN 0.379 nan 8.230 nan 0.000 0.447 330 R N 0.517 121.100 120.500 0.138 0.000 2.112 330 R HA -0.218 4.123 4.340 0.000 0.000 0.242 330 R C -0.577 175.782 176.300 0.099 0.000 1.137 330 R CA 1.651 57.820 56.100 0.116 0.000 0.944 330 R CB -2.045 28.314 30.300 0.099 0.000 0.857 330 R HN 0.327 nan 8.270 nan 0.000 0.435 331 P HA -0.105 nan 4.420 nan 0.000 0.229 331 P C 0.708 178.026 177.300 0.030 0.000 1.150 331 P CA 1.263 64.390 63.100 0.046 0.000 0.765 331 P CB 0.063 31.780 31.700 0.029 0.000 0.783 332 L N -3.168 118.094 121.223 0.064 0.000 2.920 332 L HA 0.174 4.514 4.340 0.000 0.000 0.257 332 L C 1.515 178.502 176.870 0.196 0.000 1.150 332 L CA 0.424 55.309 54.840 0.076 0.000 0.959 332 L CB -0.018 42.009 42.059 -0.053 0.000 1.321 332 L HN 0.075 nan 8.230 nan 0.000 0.555 333 T N -4.658 110.002 114.554 0.177 0.000 3.257 333 T HA -0.009 4.341 4.350 0.000 0.000 0.176 333 T C 1.714 176.485 174.700 0.119 0.000 0.892 333 T CA 0.616 62.819 62.100 0.171 0.000 1.147 333 T CB -0.445 68.529 68.868 0.176 0.000 1.840 333 T HN 0.038 nan 8.240 nan 0.000 0.375 334 S N 1.654 117.416 115.700 0.104 0.000 2.419 334 S HA -0.081 4.389 4.470 0.000 0.000 0.233 334 S C 2.207 176.852 174.600 0.076 0.000 1.016 334 S CA 1.522 59.770 58.200 0.081 0.000 0.974 334 S CB -1.090 62.154 63.200 0.074 0.000 0.786 334 S HN 0.427 nan 8.310 nan 0.000 0.492 335 S N 1.369 117.117 115.700 0.079 0.000 2.345 335 S HA 0.016 4.486 4.470 0.000 0.000 0.219 335 S C 1.995 176.651 174.600 0.094 0.000 1.031 335 S CA 1.210 59.455 58.200 0.075 0.000 0.984 335 S CB -0.633 62.600 63.200 0.056 0.000 0.874 335 S HN 0.430 nan 8.310 nan 0.000 0.451 336 V N 2.286 122.251 119.914 0.086 0.000 2.392 336 V HA -0.207 3.913 4.120 0.000 0.000 0.249 336 V C 2.607 178.764 176.094 0.104 0.000 1.059 336 V CA 1.694 64.056 62.300 0.103 0.000 1.051 336 V CB -1.207 30.668 31.823 0.088 0.000 0.658 336 V HN 0.537 nan 8.190 nan 0.000 0.455 337 A N 0.364 123.229 122.820 0.074 0.000 1.972 337 A HA -0.063 4.257 4.320 0.000 0.000 0.219 337 A C 2.343 179.939 177.584 0.020 0.000 1.169 337 A CA 1.841 53.897 52.037 0.031 0.000 0.635 337 A CB -0.897 18.128 19.000 0.041 0.000 0.810 337 A HN 0.546 nan 8.150 nan 0.000 0.446 338 G N -2.063 106.773 108.800 0.059 0.000 2.494 338 G HA2 -0.027 3.933 3.960 0.000 0.000 0.216 338 G HA3 -0.027 3.933 3.960 0.000 0.000 0.216 338 G C 1.358 176.295 174.900 0.062 0.000 1.140 338 G CA 0.825 45.954 45.100 0.048 0.000 0.801 338 G HN 0.499 nan 8.290 nan 0.000 0.536 339 F N 0.765 120.698 119.950 -0.029 0.000 2.234 339 F HA 0.269 4.796 4.527 0.000 0.000 0.296 339 F C 1.792 177.561 175.800 -0.052 0.000 1.089 339 F CA 0.847 58.831 58.000 -0.028 0.000 1.343 339 F CB 0.226 39.219 39.000 -0.012 0.000 1.040 339 F HN -0.034 nan 8.300 nan 0.000 0.498 340 L N 0.397 121.584 121.223 -0.061 0.000 2.741 340 L HA 0.126 4.466 4.340 0.000 0.000 0.237 340 L C 0.348 177.076 176.870 -0.237 0.000 1.178 340 L CA -0.063 54.659 54.840 -0.197 0.000 0.973 340 L CB -0.732 41.255 42.059 -0.121 0.000 1.255 340 L HN 0.130 nan 8.230 nan 0.000 0.498 341 N N 1.338 119.931 118.700 -0.180 0.000 2.696 341 N HA -0.194 4.546 4.740 0.000 0.000 0.249 341 N C -0.105 175.301 175.510 -0.174 0.000 1.090 341 N CA 0.781 53.740 53.050 -0.152 0.000 0.716 341 N CB -0.899 37.498 38.487 -0.150 0.000 1.020 341 N HN 0.375 nan 8.380 nan 0.000 0.548 342 L N 1.306 122.402 121.223 -0.212 0.000 2.369 342 L HA 0.107 4.447 4.340 0.000 0.000 0.279 342 L C 1.266 178.082 176.870 -0.090 0.000 1.108 342 L CA -0.035 54.651 54.840 -0.257 0.000 0.852 342 L CB 0.454 42.294 42.059 -0.365 0.000 1.169 342 L HN 0.102 nan 8.230 nan 0.000 0.452 343 T N -0.982 113.551 114.554 -0.036 0.000 2.913 343 T HA 0.504 4.855 4.350 0.000 0.000 0.287 343 T C 1.146 175.881 174.700 0.058 0.000 1.008 343 T CA 0.038 62.147 62.100 0.014 0.000 1.067 343 T CB 1.758 70.638 68.868 0.019 0.000 0.996 343 T HN 0.881 nan 8.240 nan 0.000 0.513 344 G N 0.962 109.795 108.800 0.054 0.000 2.184 344 G HA2 -0.230 3.730 3.960 0.000 0.000 0.264 344 G HA3 -0.230 3.730 3.960 0.000 0.000 0.264 344 G C -0.054 174.895 174.900 0.081 0.000 0.975 344 G CA 0.503 45.644 45.100 0.068 0.000 0.642 344 G HN 0.887 nan 8.290 nan 0.000 0.536 345 K N -1.465 118.981 120.400 0.077 0.000 2.340 345 K HA 0.703 5.023 4.320 0.000 0.000 0.244 345 K C 1.245 177.886 176.600 0.068 0.000 0.973 345 K CA 0.515 56.855 56.287 0.088 0.000 0.828 345 K CB 1.432 34.000 32.500 0.113 0.000 1.226 345 K HN 1.146 nan 8.250 nan 0.000 0.437 346 G N 0.478 109.326 108.800 0.081 0.000 2.396 346 G HA2 -0.270 3.690 3.960 0.000 0.000 0.242 346 G HA3 -0.270 3.690 3.960 0.000 0.000 0.242 346 G C -0.329 174.615 174.900 0.073 0.000 1.069 346 G CA 0.255 45.404 45.100 0.081 0.000 0.633 346 G HN 0.471 nan 8.290 nan 0.000 0.517 347 E N -0.384 119.851 120.200 0.060 0.000 2.293 347 E HA 0.609 4.960 4.350 0.000 0.000 0.270 347 E C -0.597 176.031 176.600 0.046 0.000 0.879 347 E CA -0.909 55.523 56.400 0.053 0.000 0.756 347 E CB 2.084 31.810 29.700 0.044 0.000 1.208 347 E HN 0.257 nan 8.360 nan 0.000 0.428 348 I N 4.754 125.350 120.570 0.044 0.000 2.287 348 I HA 0.266 4.436 4.170 0.000 0.000 0.290 348 I C -0.828 175.306 176.117 0.027 0.000 1.069 348 I CA -0.339 60.981 61.300 0.034 0.000 1.237 348 I CB -0.220 37.801 38.000 0.035 0.000 1.418 348 I HN 0.296 nan 8.210 nan 0.000 0.481 349 L N 4.902 126.139 121.223 0.024 0.000 2.710 349 L HA 0.672 5.012 4.340 0.000 0.000 0.260 349 L C -3.070 173.811 176.870 0.018 0.000 0.993 349 L CA -2.173 52.678 54.840 0.019 0.000 0.877 349 L CB 0.674 42.744 42.059 0.019 0.000 1.461 349 L HN 0.035 nan 8.230 nan 0.000 0.413 350 P HA 0.271 nan 4.420 nan 0.000 0.260 350 P C 0.892 178.204 177.300 0.020 0.000 1.172 350 P CA 1.826 64.936 63.100 0.017 0.000 0.760 350 P CB 0.540 32.249 31.700 0.015 0.000 0.773 351 G N 2.179 110.992 108.800 0.022 0.000 2.284 351 G HA2 -0.190 3.770 3.960 0.000 0.000 0.216 351 G HA3 -0.190 3.770 3.960 0.000 0.000 0.216 351 G C 0.349 175.266 174.900 0.028 0.000 1.009 351 G CA -0.459 44.655 45.100 0.023 0.000 0.625 351 G HN 0.522 nan 8.290 nan 0.000 0.501 352 N N 1.950 120.667 118.700 0.030 0.000 2.434 352 N HA 0.432 5.172 4.740 0.000 0.000 0.266 352 N C -0.408 175.124 175.510 0.038 0.000 1.223 352 N CA -0.375 52.697 53.050 0.038 0.000 0.972 352 N CB 0.443 38.954 38.487 0.040 0.000 1.207 352 N HN 0.278 nan 8.380 nan 0.000 0.525 353 D N 0.221 120.651 120.400 0.049 0.000 2.399 353 D HA 0.088 4.729 4.640 0.000 0.000 0.241 353 D C 0.045 176.370 176.300 0.041 0.000 1.133 353 D CA 0.035 54.064 54.000 0.048 0.000 0.890 353 D CB 0.567 41.406 40.800 0.066 0.000 1.201 353 D HN 0.481 nan 8.370 nan 0.000 0.432 354 A N 2.135 124.975 122.820 0.034 0.000 3.077 354 A HA 0.063 4.383 4.320 0.000 0.000 0.255 354 A C -0.308 177.309 177.584 0.055 0.000 1.728 354 A CA -0.304 51.749 52.037 0.027 0.000 1.383 354 A CB -0.450 18.557 19.000 0.012 0.000 1.097 354 A HN 0.223 nan 8.150 nan 0.000 0.634 355 D N 1.169 121.601 120.400 0.054 0.000 2.456 355 D HA 0.519 5.159 4.640 0.000 0.000 0.219 355 D C -0.357 175.969 176.300 0.044 0.000 1.126 355 D CA 0.480 54.515 54.000 0.059 0.000 0.890 355 D CB 0.614 41.450 40.800 0.060 0.000 1.025 355 D HN 0.393 nan 8.370 nan 0.000 0.511 356 L N 1.518 122.788 121.223 0.079 0.000 2.354 356 L HA 0.599 4.939 4.340 0.000 0.000 0.264 356 L C -0.523 176.400 176.870 0.088 0.000 1.008 356 L CA -0.930 53.950 54.840 0.066 0.000 0.819 356 L CB 1.995 44.079 42.059 0.041 0.000 1.339 356 L HN -0.008 nan 8.230 nan 0.000 0.420 357 L N 2.238 123.470 121.223 0.015 0.000 2.385 357 L HA 0.644 4.985 4.340 0.000 0.000 0.273 357 L C -1.028 175.855 176.870 0.022 0.000 0.990 357 L CA -0.878 53.947 54.840 -0.025 0.000 0.821 357 L CB 2.366 44.313 42.059 -0.186 0.000 1.279 357 L HN 0.236 nan 8.230 nan 0.000 0.412 358 V N 4.105 124.051 119.914 0.054 0.000 2.384 358 V HA 0.538 4.658 4.120 0.000 0.000 0.287 358 V C 0.104 176.213 176.094 0.026 0.000 1.020 358 V CA -0.283 62.055 62.300 0.063 0.000 0.850 358 V CB 1.501 33.395 31.823 0.118 0.000 0.987 358 V HN 0.718 nan 8.190 nan 0.000 0.436 359 M N 2.984 122.593 119.600 0.014 0.000 2.690 359 M HA 0.543 5.023 4.480 0.000 0.000 0.302 359 M C 0.223 176.530 176.300 0.013 0.000 1.234 359 M CA -0.636 54.667 55.300 0.005 0.000 0.853 359 M CB 2.528 35.119 32.600 -0.014 0.000 1.748 359 M HN 0.669 nan 8.290 nan 0.000 0.469 360 T N -2.523 112.039 114.554 0.013 0.000 2.788 360 T HA 0.292 4.642 4.350 0.000 0.000 0.287 360 T C -2.205 172.501 174.700 0.011 0.000 1.007 360 T CA -1.373 60.739 62.100 0.020 0.000 1.005 360 T CB 0.532 69.412 68.868 0.020 0.000 1.012 360 T HN 0.362 nan 8.240 nan 0.000 0.530 361 P HA -0.047 nan 4.420 nan 0.000 0.219 361 P C 0.650 177.951 177.300 0.002 0.000 1.146 361 P CA 0.962 64.073 63.100 0.019 0.000 0.808 361 P CB -0.054 31.672 31.700 0.044 0.000 0.779 362 E N -0.853 119.352 120.200 0.008 0.000 2.476 362 E HA 0.168 4.518 4.350 0.000 0.000 0.191 362 E C 0.148 176.750 176.600 0.003 0.000 1.064 362 E CA -0.057 56.348 56.400 0.007 0.000 0.866 362 E CB -0.615 29.094 29.700 0.014 0.000 0.952 362 E HN 0.080 nan 8.360 nan 0.000 0.492 363 L N 1.034 122.253 121.223 -0.007 0.000 3.550 363 L HA -0.227 4.113 4.340 0.000 0.000 0.523 363 L C -0.551 176.332 176.870 0.022 0.000 1.312 363 L CA 0.125 54.963 54.840 -0.003 0.000 0.864 363 L CB -1.081 40.977 42.059 -0.003 0.000 1.592 363 L HN 0.192 nan 8.230 nan 0.000 0.859 364 R N 1.241 121.753 120.500 0.020 0.000 2.439 364 R HA 0.579 4.919 4.340 0.000 0.000 0.310 364 R C -0.005 176.309 176.300 0.023 0.000 0.955 364 R CA -0.877 55.239 56.100 0.027 0.000 0.853 364 R CB 1.601 31.915 30.300 0.022 0.000 1.171 364 R HN 0.251 nan 8.270 nan 0.000 0.449 365 I N 3.460 124.048 120.570 0.030 0.000 2.668 365 I HA -0.090 4.081 4.170 0.000 0.000 0.285 365 I C 1.401 177.522 176.117 0.006 0.000 1.168 365 I CA 0.653 61.962 61.300 0.014 0.000 1.424 365 I CB 0.664 38.675 38.000 0.018 0.000 1.377 365 I HN 0.439 nan 8.210 nan 0.000 0.560 366 E N 4.595 124.796 120.200 0.002 0.000 2.332 366 E HA 0.171 4.521 4.350 0.000 0.000 0.202 366 E C 0.017 176.606 176.600 -0.019 0.000 0.877 366 E CA 0.509 56.909 56.400 -0.000 0.000 0.979 366 E CB 0.733 30.442 29.700 0.015 0.000 0.969 366 E HN 0.645 nan 8.360 nan 0.000 0.495 367 Q N 0.215 120.003 119.800 -0.019 0.000 2.389 367 Q HA 0.532 4.872 4.340 0.000 0.000 0.277 367 Q C -1.403 174.546 176.000 -0.084 0.000 1.082 367 Q CA -0.580 55.178 55.803 -0.075 0.000 0.810 367 Q CB 3.525 32.250 28.738 -0.021 0.000 1.374 367 Q HN -0.167 nan 8.270 nan 0.000 0.422 368 V N 2.273 122.066 119.914 -0.203 0.000 2.524 368 V HA 0.385 4.506 4.120 0.000 0.000 0.297 368 V C -1.597 174.353 176.094 -0.240 0.000 1.035 368 V CA -0.772 61.447 62.300 -0.136 0.000 0.867 368 V CB 1.014 32.771 31.823 -0.111 0.000 1.004 368 V HN 0.648 nan 8.190 nan 0.000 0.426 369 Y N 2.520 122.797 120.300 -0.039 0.000 2.330 369 Y HA 0.738 5.289 4.550 0.000 0.000 0.336 369 Y C 0.492 176.375 175.900 -0.028 0.000 1.036 369 Y CA -0.611 57.473 58.100 -0.027 0.000 1.125 369 Y CB 2.025 40.475 38.460 -0.017 0.000 1.194 369 Y HN 0.697 nan 8.280 nan 0.000 0.469 370 A N 4.053 126.924 122.820 0.085 0.000 2.323 370 A HA 0.566 4.887 4.320 0.000 0.000 0.305 370 A C 0.491 178.105 177.584 0.050 0.000 1.275 370 A CA -0.946 51.119 52.037 0.046 0.000 0.804 370 A CB 0.271 19.270 19.000 -0.001 0.000 1.152 370 A HN 0.962 nan 8.150 nan 0.000 0.487 371 R N 1.499 122.032 120.500 0.056 0.000 3.516 371 R HA -0.280 4.060 4.340 0.000 0.000 0.271 371 R C 1.146 177.473 176.300 0.045 0.000 1.098 371 R CA 1.457 57.581 56.100 0.040 0.000 0.732 371 R CB -1.503 28.807 30.300 0.017 0.000 1.152 371 R HN 2.509 nan 8.270 nan 0.000 0.455 372 G N -2.710 106.141 108.800 0.085 0.000 2.490 372 G HA2 -0.371 3.589 3.960 0.000 0.000 0.214 372 G HA3 -0.371 3.589 3.960 0.000 0.000 0.214 372 G C 0.170 175.163 174.900 0.155 0.000 1.151 372 G CA 0.627 45.788 45.100 0.102 0.000 0.684 372 G HN 0.813 nan 8.290 nan 0.000 0.518 373 K N 0.670 121.118 120.400 0.081 0.000 2.448 373 K HA 0.682 5.002 4.320 0.000 0.000 0.278 373 K C 0.283 176.890 176.600 0.011 0.000 1.009 373 K CA 0.325 56.638 56.287 0.044 0.000 0.995 373 K CB 0.673 33.172 32.500 -0.002 0.000 0.917 373 K HN 1.503 nan 8.250 nan 0.000 0.481 374 L N 3.305 124.497 121.223 -0.053 0.000 2.369 374 L HA 0.186 4.526 4.340 0.000 0.000 0.279 374 L C 0.994 177.744 176.870 -0.200 0.000 1.108 374 L CA 0.103 54.780 54.840 -0.272 0.000 0.852 374 L CB 0.601 42.510 42.059 -0.249 0.000 1.169 374 L HN 0.825 nan 8.230 nan 0.000 0.452 375 M N 4.485 123.950 119.600 -0.224 0.000 2.615 375 M HA 0.276 4.756 4.480 0.000 0.000 0.262 375 M C -0.101 176.113 176.300 -0.144 0.000 1.198 375 M CA 0.523 55.735 55.300 -0.147 0.000 1.165 375 M CB 0.030 32.563 32.600 -0.112 0.000 1.310 375 M HN 0.322 nan 8.290 nan 0.000 0.494 376 V N 0.946 120.749 119.914 -0.185 0.000 2.638 376 V HA 0.458 4.579 4.120 0.000 0.000 0.306 376 V C -0.585 175.417 176.094 -0.154 0.000 1.052 376 V CA -1.050 61.166 62.300 -0.139 0.000 0.885 376 V CB 2.902 34.660 31.823 -0.108 0.000 0.999 376 V HN 0.151 nan 8.190 nan 0.000 0.424 377 K N 2.295 122.633 120.400 -0.104 0.000 2.378 377 K HA 0.420 4.741 4.320 0.000 0.000 0.252 377 K C -0.334 176.238 176.600 -0.047 0.000 0.931 377 K CA -0.528 55.709 56.287 -0.084 0.000 0.794 377 K CB 1.380 33.834 32.500 -0.077 0.000 1.181 377 K HN 0.757 nan 8.250 nan 0.000 0.425 378 D N 2.619 123.001 120.400 -0.031 0.000 2.882 378 D HA -0.217 4.423 4.640 0.000 0.000 0.229 378 D C 0.603 176.896 176.300 -0.012 0.000 1.167 378 D CA 1.857 55.848 54.000 -0.014 0.000 0.759 378 D CB -0.824 39.970 40.800 -0.010 0.000 1.088 378 D HN 1.077 nan 8.370 nan 0.000 0.425 379 G N -1.770 107.019 108.800 -0.018 0.000 2.195 379 G HA2 -0.166 3.794 3.960 0.000 0.000 0.246 379 G HA3 -0.166 3.794 3.960 0.000 0.000 0.246 379 G C 0.357 175.249 174.900 -0.013 0.000 0.984 379 G CA 1.195 46.289 45.100 -0.010 0.000 0.633 379 G HN 0.989 nan 8.290 nan 0.000 0.525 380 K N -0.246 120.141 120.400 -0.022 0.000 2.324 380 K HA 1.010 5.330 4.320 0.000 0.000 0.253 380 K C 0.235 176.813 176.600 -0.037 0.000 0.932 380 K CA 0.478 56.752 56.287 -0.022 0.000 0.799 380 K CB 1.545 34.036 32.500 -0.016 0.000 1.154 380 K HN 1.936 nan 8.250 nan 0.000 0.425 381 A N 0.318 123.115 122.820 -0.038 0.000 2.511 381 A HA 0.390 4.711 4.320 0.000 0.000 0.242 381 A C 1.187 178.741 177.584 -0.050 0.000 1.069 381 A CA 0.371 52.377 52.037 -0.052 0.000 0.763 381 A CB -0.751 18.219 19.000 -0.050 0.000 1.001 381 A HN 1.899 nan 8.150 nan 0.000 0.498 382 C N 0.536 119.798 119.300 -0.063 0.000 3.125 382 C HA 0.603 5.063 4.460 0.000 0.000 0.284 382 C C -0.188 174.767 174.990 -0.058 0.000 1.386 382 C CA -0.409 58.575 59.018 -0.057 0.000 1.763 382 C CB -1.626 26.076 27.740 -0.063 0.000 2.377 382 C HN 0.527 nan 8.230 nan 0.000 0.620 383 V N 1.960 121.837 119.914 -0.061 0.000 2.555 383 V HA 0.346 4.466 4.120 0.000 0.000 0.283 383 V C -0.452 175.606 176.094 -0.060 0.000 1.020 383 V CA -0.363 61.900 62.300 -0.061 0.000 0.883 383 V CB 0.986 32.768 31.823 -0.069 0.000 1.030 383 V HN 0.390 nan 8.190 nan 0.000 0.448 384 K N 1.764 122.131 120.400 -0.054 0.000 2.419 384 K HA 0.704 5.024 4.320 0.000 0.000 0.246 384 K C 1.149 177.712 176.600 -0.062 0.000 1.037 384 K CA -0.198 56.059 56.287 -0.050 0.000 0.982 384 K CB 1.211 33.690 32.500 -0.035 0.000 1.283 384 K HN 0.670 nan 8.250 nan 0.000 0.500 385 G N -0.082 108.685 108.800 -0.055 0.000 2.421 385 G HA2 -0.096 3.864 3.960 0.000 0.000 0.238 385 G HA3 -0.096 3.864 3.960 0.000 0.000 0.238 385 G C 0.524 175.345 174.900 -0.131 0.000 1.544 385 G CA 0.389 45.446 45.100 -0.072 0.000 1.044 385 G HN 0.526 nan 8.290 nan 0.000 0.537 386 T N -0.913 113.521 114.554 -0.201 0.000 2.969 386 T HA 0.248 4.598 4.350 0.000 0.000 0.250 386 T C 0.580 174.886 174.700 -0.657 0.000 1.021 386 T CA 0.299 62.124 62.100 -0.459 0.000 1.003 386 T CB 0.177 68.681 68.868 -0.605 0.000 1.040 386 T HN 0.269 nan 8.240 nan 0.000 0.492 387 F N 1.435 121.378 119.950 -0.011 0.000 2.777 387 F HA 0.378 4.905 4.527 -0.000 0.000 0.361 387 F C 0.695 176.491 175.800 -0.006 0.000 1.254 387 F CA -0.815 57.180 58.000 -0.008 0.000 1.181 387 F CB 0.749 39.745 39.000 -0.007 0.000 1.082 387 F HN -0.050 nan 8.300 nan 0.000 0.510 388 E N 0.000 120.268 120.200 0.113 0.000 2.725 388 E HA 0.000 4.350 4.350 0.000 0.000 0.291 388 E CA 0.000 56.444 56.400 0.074 0.000 0.976 388 E CB 0.000 29.717 29.700 0.029 0.000 0.812 388 E HN 0.000 nan 8.360 nan 0.000 0.440