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_A 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 -0.933 175.087 176.117 -0.163 0.000 1.862 2 I CA 0.939 62.157 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 -0.695 175.449 176.300 -0.261 0.000 1.092 3 D CA -0.390 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 1.951 122.292 120.300 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 0.614 39.191 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 1.550 63.703 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 1.597 124.416 122.820 -0.001 0.000 1.986 6 A HA -0.001 4.319 4.320 0.000 0.000 0.220 6 A C 2.620 180.142 177.584 -0.104 0.000 1.171 6 A CA 1.933 53.946 52.037 -0.041 0.000 0.640 6 A CB -1.071 17.909 19.000 -0.034 0.000 0.811 6 A HN 0.535 nan 8.150 nan 0.000 0.451 7 A N -1.186 121.538 122.820 -0.160 0.000 2.019 7 A HA 0.301 4.621 4.320 0.000 0.000 0.219 7 A C 2.022 179.313 177.584 -0.489 0.000 1.164 7 A CA 1.484 53.262 52.037 -0.432 0.000 0.644 7 A CB -1.332 17.200 19.000 -0.780 0.000 0.805 7 A HN 2.054 nan 8.150 nan 0.000 0.449 8 G N -1.113 107.529 108.800 -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 0.151 45.170 45.100 -0.135 0.000 1.097 8 G HN 0.366 nan 8.290 nan 0.000 0.512 9 F N 0.250 120.211 119.950 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 0.872 58.872 58.000 -0.000 0.000 1.287 9 F CB 1.139 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 4.808 119.483 114.554 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 -0.991 175.856 176.870 -0.038 0.000 1.045 11 L CA -0.722 54.107 54.840 -0.018 0.000 0.842 11 L CB 0.038 42.085 42.059 -0.019 0.000 1.224 11 L HN 0.686 nan 8.230 nan 0.000 0.430 12 L N 6.132 127.314 121.223 -0.067 0.000 2.270 12 L HA 0.361 4.701 4.340 0.000 0.000 0.286 12 L C 0.422 177.269 176.870 -0.039 0.000 1.059 12 L CA -0.191 54.602 54.840 -0.079 0.000 0.839 12 L CB 0.868 42.832 42.059 -0.158 0.000 1.221 12 L HN 0.611 nan 8.230 nan 0.000 0.431 13 Q N 1.396 121.186 119.800 -0.018 0.000 2.378 13 Q HA 0.711 5.051 4.340 0.000 0.000 0.276 13 Q C 0.668 176.673 176.000 0.007 0.000 1.083 13 Q CA -0.547 55.252 55.803 -0.007 0.000 0.856 13 Q CB 1.778 30.510 28.738 -0.010 0.000 1.383 13 Q HN 0.564 nan 8.270 nan 0.000 0.458 14 G N -0.621 108.183 108.800 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 -0.815 122.035 122.820 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 -0.213 51.882 52.037 0.096 0.000 0.827 15 A CB 0.678 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 1.632 120.760 119.070 0.096 0.000 2.934 16 H HA 0.369 4.925 4.556 0.000 0.000 0.273 16 H C -0.528 174.910 175.328 0.183 0.000 1.121 16 H CA -0.687 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 6.316 127.724 121.223 0.309 0.000 2.349 17 L HA 0.164 4.504 4.340 0.000 0.000 0.275 17 L C -1.561 175.334 176.870 0.042 0.000 1.115 17 L CA -0.060 54.893 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 4.305 124.621 120.300 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 0.021 0.000 1.009 18 Y CA -0.462 57.642 58.100 0.006 0.000 1.278 18 Y CB 1.685 40.123 38.460 -0.037 0.000 1.105 18 Y HN 0.715 nan 8.280 nan 0.000 0.476 19 A N 4.290 127.177 122.820 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 0.083 0.000 1.228 19 A CA -0.296 51.792 52.037 0.085 0.000 0.857 19 A CB -0.664 18.366 19.000 0.049 0.000 0.897 19 A HN 0.492 nan 8.150 nan 0.000 0.495 20 P HA -0.091 nan 4.420 nan 0.000 0.221 20 P C 0.161 177.542 177.300 0.136 0.000 1.150 20 P CA 0.584 63.773 63.100 0.148 0.000 0.800 20 P CB 0.008 31.789 31.700 0.136 0.000 0.787 21 E N 1.376 121.618 120.200 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 0.520 56.936 56.400 0.026 0.000 0.945 21 E CB -0.421 29.285 29.700 0.010 0.000 0.924 21 E HN 0.043 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 53.924 54.000 -0.316 0.000 0.926 22 D CB 0.401 41.074 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 1.129 177.390 176.300 -0.065 0.000 0.999 23 R CA 0.109 56.165 56.100 -0.074 0.000 1.082 23 R CB -0.088 30.189 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 -0.210 174.588 174.900 -0.169 0.000 1.358 24 G CA -0.466 44.514 45.100 -0.198 0.000 0.897 24 G HN 0.222 nan 8.290 nan 0.000 0.567 25 I N 1.213 121.645 120.570 -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 -0.041 37.891 38.000 -0.112 0.000 1.404 25 I HN 1.152 nan 8.210 nan 0.000 0.522 26 C N 3.478 122.770 119.300 -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 -0.942 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 0.707 nan 8.230 nan 0.000 0.471 27 D N 0.323 120.718 120.400 -0.008 0.000 2.432 27 D HA 0.671 5.311 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 1.116 121.017 119.914 -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 1.969 33.770 31.823 -0.037 0.000 1.009 28 V HN 0.337 nan 8.190 nan 0.000 0.429 29 L N 5.339 126.556 121.223 -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 4.485 124.422 119.914 0.037 0.000 2.448 30 V HA 0.769 4.889 4.120 0.000 0.000 0.295 30 V C -0.151 175.986 176.094 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 33.398 31.823 -0.034 0.000 0.988 30 V HN 0.872 nan 8.190 nan 0.000 0.431 31 A N 3.469 126.308 122.820 0.033 0.000 2.455 31 A HA 0.693 5.013 4.320 0.000 0.000 0.300 31 A C 0.189 177.705 177.584 -0.113 0.000 1.040 31 A CA -0.511 51.473 52.037 -0.088 0.000 0.697 31 A CB 0.788 19.760 19.000 -0.046 0.000 1.265 31 A HN 0.988 nan 8.150 nan 0.000 0.407 32 N N 0.733 119.329 118.700 -0.174 0.000 2.721 32 N HA -0.222 4.518 4.740 0.000 0.000 0.249 32 N C 0.898 176.376 175.510 -0.053 0.000 1.072 32 N CA 1.312 54.296 53.050 -0.111 0.000 0.710 32 N CB -0.764 37.664 38.487 -0.098 0.000 0.993 32 N HN 2.230 nan 8.380 nan 0.000 0.547 33 G N -0.988 107.789 108.800 -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 0.880 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 -0.391 120.006 120.400 -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 0.008 0.000 0.816 34 K CB 1.932 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 3.938 124.517 120.570 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 0.025 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 3.278 123.868 120.570 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 -1.321 176.264 177.584 0.002 0.000 1.062 37 A CA -0.373 51.670 52.037 0.010 0.000 0.748 37 A CB 1.404 20.408 19.000 0.006 0.000 1.288 37 A HN -0.012 nan 8.150 nan 0.000 0.396 38 V N 1.256 121.170 119.914 0.000 0.000 2.419 38 V HA 0.853 4.973 4.120 0.000 0.000 0.287 38 V C 0.254 176.345 176.094 -0.006 0.000 1.017 38 V CA 0.417 62.715 62.300 -0.002 0.000 0.844 38 V CB 0.758 32.582 31.823 0.002 0.000 1.011 38 V HN 2.056 nan 8.190 nan 0.000 0.429 39 A N 3.136 125.950 122.820 -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 20.717 19.000 -0.014 0.000 1.291 39 A HN 0.646 nan 8.150 nan 0.000 0.439 40 S N 0.013 115.701 115.700 -0.020 0.000 2.442 40 S HA 0.578 5.048 4.470 0.000 0.000 0.297 40 S C -0.010 174.577 174.600 -0.022 0.000 1.131 40 S CA 0.142 58.329 58.200 -0.022 0.000 1.092 40 S CB -0.552 62.632 63.200 -0.027 0.000 0.998 40 S HN 0.882 nan 8.310 nan 0.000 0.478 41 N N 2.506 121.193 118.700 -0.022 0.000 3.022 41 N HA -0.115 4.625 4.740 0.000 0.000 0.246 41 N C -0.824 174.671 175.510 -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 37.208 38.487 -0.022 0.000 1.037 41 N HN 0.567 nan 8.380 nan 0.000 0.561 42 I N 1.466 122.019 120.570 -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 0.260 38.239 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 0.798 178.061 177.300 -0.063 0.000 1.185 43 P CA 0.340 63.409 63.100 -0.052 0.000 0.763 43 P CB 0.667 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 1.145 175.701 174.600 -0.074 0.000 1.003 44 S CA 1.779 59.947 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 -0.410 119.940 120.400 -0.084 0.000 2.479 45 D HA 0.065 4.705 4.640 0.000 0.000 0.218 45 D C 1.303 177.518 176.300 -0.142 0.000 1.177 45 D CA -0.342 53.594 54.000 -0.105 0.000 0.830 45 D CB -0.700 40.052 40.800 -0.080 0.000 1.014 45 D HN 0.420 nan 8.370 nan 0.000 0.503 46 I N 1.427 121.910 120.570 -0.145 0.000 2.399 46 I HA -0.158 4.012 4.170 0.000 0.000 0.254 46 I C 0.365 176.330 176.117 -0.254 0.000 1.146 46 I CA 0.924 62.125 61.300 -0.165 0.000 1.412 46 I CB 0.051 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 -1.680 60.274 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 0.299 nan 4.420 nan 0.000 0.274 48 P C -0.045 177.156 177.300 -0.164 0.000 1.246 48 P CA 0.106 62.961 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 -2.795 115.896 118.700 -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 -0.010 53.103 53.050 0.104 0.000 0.722 49 N CB -1.761 36.854 38.487 0.213 0.000 1.050 49 N HN 0.497 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 0.291 4.751 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 0.231 27.931 27.740 -0.065 0.000 2.647 50 C HN 0.322 nan 8.230 nan 0.000 0.604 51 T N 5.497 120.101 114.554 0.083 0.000 2.772 51 T HA 0.447 4.797 4.350 0.000 0.000 0.288 51 T C -0.398 174.327 174.700 0.042 0.000 0.994 51 T CA -0.305 61.832 62.100 0.062 0.000 0.951 51 T CB 0.987 69.901 68.868 0.077 0.000 0.933 51 T HN 0.591 nan 8.240 nan 0.000 0.447 52 V N 4.082 124.012 119.914 0.027 0.000 2.439 52 V HA 0.439 4.559 4.120 0.000 0.000 0.282 52 V C 0.027 176.136 176.094 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 0.670 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 0.011 176.123 176.094 0.030 0.000 1.016 53 V CA -0.518 61.807 62.300 0.041 0.000 0.832 53 V CB 1.547 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 0.135 4.775 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 0.155 54.172 54.000 0.027 0.000 1.058 54 D CB 0.359 41.173 40.800 0.024 0.000 1.098 54 D HN 0.524 nan 8.370 nan 0.000 0.509 55 L N 1.531 122.776 121.223 0.036 0.000 2.627 55 L HA 0.078 4.418 4.340 0.000 0.000 0.232 55 L C 1.194 178.093 176.870 0.047 0.000 1.150 55 L CA -0.189 54.679 54.840 0.048 0.000 0.917 55 L CB -0.214 41.874 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 0.229 4.699 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 0.922 59.144 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 0.155 45.292 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 -0.311 55.538 55.803 0.078 0.000 0.941 58 Q CB 1.106 29.883 28.738 0.065 0.000 1.199 58 Q HN 0.475 nan 8.270 nan 0.000 0.496 59 I N 0.829 121.449 120.570 0.084 0.000 2.562 59 I HA 0.415 4.585 4.170 0.000 0.000 0.301 59 I C -1.056 175.107 176.117 0.078 0.000 1.003 59 I CA -1.043 60.316 61.300 0.097 0.000 1.127 59 I CB 1.518 39.505 38.000 -0.023 0.000 1.304 59 I HN 0.300 nan 8.210 nan 0.000 0.446 60 L N 7.018 128.314 121.223 0.121 0.000 2.362 60 L HA 0.763 5.104 4.340 0.000 0.000 0.275 60 L C -0.667 176.263 176.870 0.099 0.000 0.998 60 L CA -0.081 54.811 54.840 0.087 0.000 0.820 60 L CB 1.401 43.508 42.059 0.080 0.000 1.270 60 L HN 0.937 nan 8.230 nan 0.000 0.415 61 C N 2.516 121.841 119.300 0.042 0.000 3.318 61 C HA 0.770 5.230 4.460 0.000 0.000 0.322 61 C C -2.777 172.210 174.990 -0.006 0.000 1.398 61 C CA -1.621 57.424 59.018 0.045 0.000 1.339 61 C CB 1.724 29.481 27.740 0.028 0.000 1.668 61 C HN 0.760 nan 8.230 nan 0.000 0.462 62 P HA 0.319 nan 4.420 nan 0.000 0.269 62 P C 0.489 177.729 177.300 -0.099 0.000 1.209 62 P CA 1.030 64.127 63.100 -0.004 0.000 0.776 62 P CB 0.362 32.091 31.700 0.048 0.000 0.876 63 G N 1.833 110.577 108.800 -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 -0.098 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 -0.925 119.067 119.950 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 0.097 0.000 1.107 64 F CA -1.050 56.997 58.000 0.079 0.000 1.137 64 F CB 1.308 40.355 39.000 0.078 0.000 1.214 64 F HN 0.081 nan 8.300 nan 0.000 0.536 65 I N 2.189 122.955 120.570 0.327 0.000 2.390 65 I HA 0.185 4.355 4.170 0.000 0.000 0.283 65 I C -0.813 175.423 176.117 0.198 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 0.181 0.000 1.293 65 I HN 0.351 nan 8.210 nan 0.000 0.458 66 D N 6.474 127.001 120.400 0.212 0.000 2.428 66 D HA 0.127 4.767 4.640 0.000 0.000 0.221 66 D C 0.402 176.811 176.300 0.181 0.000 1.123 66 D CA -0.320 53.794 54.000 0.190 0.000 0.869 66 D CB 1.069 42.023 40.800 0.256 0.000 1.032 66 D HN 0.559 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 0.185 0.000 0.904 67 Q CA -0.285 55.607 55.803 0.148 0.000 0.969 67 Q CB 0.078 28.887 28.738 0.118 0.000 1.115 67 Q HN 0.325 nan 8.270 nan 0.000 0.433 68 H N -0.761 118.318 119.070 0.016 0.000 2.980 68 H HA 0.357 4.913 4.556 0.000 0.000 0.254 68 H C -2.002 173.285 175.328 -0.069 0.000 1.406 68 H CA -0.337 55.678 56.048 -0.054 0.000 1.479 68 H CB 0.447 30.159 29.762 -0.083 0.000 2.097 68 H HN 0.162 nan 8.280 nan 0.000 0.658 69 V N 3.064 122.872 119.914 -0.177 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 -0.108 0.000 0.885 69 V CB 1.840 33.769 31.823 0.177 0.000 0.999 69 V HN 0.657 nan 8.190 nan 0.000 0.424 70 H N 5.492 124.550 119.070 -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 0.035 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 0.097 0.000 2.149 71 L HA -0.299 4.041 4.340 0.000 0.000 0.223 71 L C 2.225 179.152 176.870 0.094 0.000 1.089 71 L CA 1.936 56.836 54.840 0.100 0.000 0.800 71 L CB -0.403 41.694 42.059 0.064 0.000 0.897 71 L HN 0.496 nan 8.230 nan 0.000 0.443 72 I N -3.755 116.867 120.570 0.087 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 0.383 61.726 61.300 0.071 0.000 1.220 72 I CB 0.135 38.171 38.000 0.060 0.000 1.027 72 I HN 0.195 nan 8.210 nan 0.000 0.428 73 G N 0.070 108.923 108.800 0.088 0.000 2.381 73 G HA2 0.364 4.324 3.960 0.000 0.000 0.672 73 G HA3 0.364 4.324 3.960 0.000 0.000 0.672 73 G C -0.674 174.226 174.900 -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 -1.847 106.895 108.800 -0.097 0.000 2.772 74 G HA2 1.010 4.971 3.960 0.000 0.000 0.284 74 G HA3 1.010 4.971 3.960 0.000 0.000 0.284 74 G C 0.899 175.680 174.900 -0.198 0.000 1.217 74 G CA 1.339 46.295 45.100 -0.240 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 4.377 3.960 0.000 0.000 0.231 75 G HA3 0.417 4.377 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 46.475 45.100 -0.169 0.000 0.883 75 G HN 2.770 nan 8.290 nan 0.000 0.570 76 G N -2.377 106.366 108.800 -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 0.938 45.993 45.100 -0.075 0.000 0.645 76 G HN 1.300 nan 8.290 nan 0.000 0.498 77 E N 0.441 120.615 120.200 -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 0.038 0.000 0.993 77 E CA 1.478 57.891 56.400 0.022 0.000 0.819 77 E CB -0.056 29.699 29.700 0.092 0.000 0.745 77 E HN 1.043 nan 8.360 nan 0.000 0.477 78 A N 0.009 122.829 122.820 0.000 0.000 2.985 78 A HA 0.637 4.957 4.320 0.000 0.000 0.303 78 A C 0.414 177.992 177.584 -0.009 0.000 1.048 78 A CA 0.104 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 0.264 109.059 108.800 -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 -2.156 172.732 174.900 -0.019 0.000 1.302 79 G CA -0.271 44.822 45.100 -0.012 0.000 0.872 79 G HN 0.067 nan 8.290 nan 0.000 0.540 80 P HA 0.039 nan 4.420 nan 0.000 0.229 80 P C 1.950 179.239 177.300 -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 -4.350 110.194 114.554 -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 -0.019 0.000 1.127 81 T CA 1.290 63.380 62.100 -0.016 0.000 1.107 81 T CB -1.276 67.583 68.868 -0.014 0.000 0.910 81 T HN 0.174 nan 8.240 nan 0.000 0.513 82 T N -0.489 114.050 114.554 -0.024 0.000 3.264 82 T HA 0.367 4.717 4.350 0.000 0.000 0.257 82 T C 0.301 174.977 174.700 -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 0.408 176.690 176.300 -0.029 0.000 1.174 83 R CA -0.287 55.789 56.100 -0.041 0.000 1.118 83 R CB 0.295 30.576 30.300 -0.031 0.000 1.134 83 R HN 0.572 nan 8.270 nan 0.000 0.524 84 T N 1.397 115.928 114.554 -0.038 0.000 2.939 84 T HA 0.060 4.410 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 60.915 62.100 -0.017 0.000 1.133 84 T CB 0.513 69.365 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 0.032 0.000 0.757 85 P CB 0.528 32.249 31.700 0.036 0.000 1.262 86 E N -0.940 119.295 120.200 0.058 0.000 2.280 86 E HA 0.407 4.757 4.350 0.000 0.000 0.264 86 E C -0.120 176.536 176.600 0.092 0.000 1.064 86 E CA -1.179 55.266 56.400 0.075 0.000 0.900 86 E CB 0.770 30.508 29.700 0.062 0.000 1.123 86 E HN 0.253 nan 8.360 nan 0.000 0.418 87 V N -1.369 118.612 119.914 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 0.061 0.000 1.057 87 V CA -0.479 61.895 62.300 0.122 0.000 1.012 87 V CB 0.879 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 4.003 126.845 122.820 0.037 0.000 2.301 88 A HA 0.635 4.955 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 1.020 20.029 19.000 0.014 0.000 1.134 88 A HN 1.431 nan 8.150 nan 0.000 0.501 89 L N 3.810 125.008 121.223 -0.041 0.000 2.034 89 L HA -0.287 4.053 4.340 0.000 0.000 0.217 89 L C 2.609 179.426 176.870 -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 1.046 116.705 115.700 -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 -0.094 0.000 1.038 90 S CA 1.556 59.715 58.200 -0.069 0.000 1.051 90 S CB -1.160 62.015 63.200 -0.043 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 1.827 177.926 176.300 -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 0.547 121.568 121.223 -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 -0.205 0.000 1.099 92 L CA 1.289 55.870 54.840 -0.432 0.000 0.800 92 L CB -0.512 41.357 42.059 -0.316 0.000 0.994 92 L HN 0.339 nan 8.230 nan 0.000 0.475 93 T N -2.567 111.908 114.554 -0.132 0.000 2.720 93 T HA -0.310 4.041 4.350 0.000 0.000 0.268 93 T C 1.563 176.223 174.700 -0.067 0.000 1.037 93 T CA 1.690 63.740 62.100 -0.083 0.000 1.144 93 T CB -0.487 68.332 68.868 -0.081 0.000 0.864 93 T HN 0.301 nan 8.240 nan 0.000 0.444 94 E N 1.472 121.630 120.200 -0.071 0.000 2.463 94 E HA 0.025 4.375 4.350 0.000 0.000 0.201 94 E C 1.758 178.355 176.600 -0.005 0.000 1.045 94 E CA 0.698 57.074 56.400 -0.041 0.000 0.872 94 E CB -0.362 29.315 29.700 -0.038 0.000 0.797 94 E HN 0.737 nan 8.360 nan 0.000 0.538 95 A N -0.676 122.140 122.820 -0.005 0.000 2.390 95 A HA 0.415 4.735 4.320 0.000 0.000 0.232 95 A C 1.495 179.205 177.584 0.211 0.000 1.233 95 A CA 0.517 52.605 52.037 0.085 0.000 0.907 95 A CB 0.243 19.273 19.000 0.049 0.000 0.967 95 A HN 0.363 nan 8.150 nan 0.000 0.512 96 G N -1.169 107.697 108.800 0.111 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 0.152 175.120 174.900 0.114 0.000 0.979 96 G CA 0.128 45.252 45.100 0.039 0.000 0.641 96 G HN 0.861 nan 8.290 nan 0.000 0.530 97 V N 1.718 121.743 119.914 0.185 0.000 2.461 97 V HA 0.582 4.702 4.120 0.000 0.000 0.275 97 V C 1.417 177.553 176.094 0.070 0.000 1.047 97 V CA 0.846 63.260 62.300 0.190 0.000 0.955 97 V CB 1.199 33.103 31.823 0.134 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 0.093 0.000 2.955 98 T HA 0.197 4.547 4.350 0.000 0.000 0.251 98 T C 0.613 175.370 174.700 0.096 0.000 1.002 98 T CA -0.022 62.114 62.100 0.059 0.000 0.970 98 T CB 0.423 69.319 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 0.166 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 3.396 123.471 119.914 0.269 0.000 2.932 100 V HA 0.648 4.768 4.120 0.000 0.000 0.307 100 V C -1.530 174.735 176.094 0.285 0.000 1.147 100 V CA -0.477 61.967 62.300 0.240 0.000 0.951 100 V CB 2.155 34.076 31.823 0.163 0.000 1.031 100 V HN 0.668 nan 8.190 nan 0.000 0.426 101 V N 5.965 126.026 119.914 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 0.109 0.000 1.018 101 V CA 0.247 62.683 62.300 0.225 0.000 0.841 101 V CB 1.370 33.312 31.823 0.197 0.000 0.991 101 V HN 1.065 nan 8.190 nan 0.000 0.437 102 G N 5.634 114.482 108.800 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 -0.822 174.051 174.900 -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 -0.733 120.399 121.223 -0.153 0.000 2.397 103 L HA 0.696 5.036 4.340 0.000 0.000 0.251 103 L C -0.885 175.951 176.870 -0.057 0.000 1.064 103 L CA -1.054 53.717 54.840 -0.116 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 -0.720 120.529 121.223 0.043 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 -0.116 54.799 54.840 0.125 0.000 0.829 104 L CB 1.747 43.836 42.059 0.048 0.000 1.437 104 L HN 0.960 nan 8.230 nan 0.000 0.488 105 G N -1.397 107.443 108.800 0.068 0.000 3.310 105 G HA2 0.252 4.212 3.960 0.000 0.000 0.174 105 G HA3 0.252 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 0.642 45.679 45.100 -0.104 0.000 0.795 105 G HN 0.583 nan 8.290 nan 0.000 0.670 106 T N -0.833 112.999 114.554 -1.205 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 -0.426 0.000 1.049 106 T CA 1.732 63.203 62.100 -1.048 0.000 1.162 106 T CB -0.465 67.936 68.868 -0.778 0.000 0.863 106 T HN 0.299 nan 8.240 nan 0.000 0.424 107 D N 1.311 121.520 120.400 -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 -0.200 0.000 0.895 107 D CB 0.599 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 1.450 175.859 174.600 -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 -0.181 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 -0.234 0.000 2.729 109 I HA 0.104 4.274 4.170 0.000 0.000 0.256 109 I C 1.788 177.839 176.117 -0.111 0.000 1.115 109 I CA 0.954 62.142 61.300 -0.186 0.000 1.446 109 I CB -1.031 36.906 38.000 -0.105 0.000 1.176 109 I HN 0.310 nan 8.210 nan 0.000 0.446 110 S N 0.653 116.314 115.700 -0.064 0.000 2.561 110 S HA 0.416 4.886 4.470 0.000 0.000 0.245 110 S C 0.334 174.974 174.600 0.066 0.000 1.001 110 S CA -0.429 57.800 58.200 0.047 0.000 1.002 110 S CB 0.102 63.311 63.200 0.014 0.000 0.805 110 S HN 0.173 nan 8.310 nan 0.000 0.458 111 R N 1.037 121.527 120.500 -0.016 0.000 2.512 111 R HA 0.515 4.855 4.340 0.000 0.000 0.291 111 R C -1.867 174.380 176.300 -0.088 0.000 1.097 111 R CA -0.223 55.896 56.100 0.031 0.000 0.940 111 R CB 0.900 31.180 30.300 -0.035 0.000 1.198 111 R HN 0.394 nan 8.270 nan 0.000 0.429 112 H N 2.610 121.672 119.070 -0.013 0.000 2.569 112 H HA 0.313 4.869 4.556 0.000 0.000 0.357 112 H C -1.669 173.659 175.328 0.001 0.000 1.153 112 H CA -2.148 53.894 56.048 -0.010 0.000 1.193 112 H CB 1.395 31.150 29.762 -0.012 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 0.456 177.797 177.300 0.068 0.000 1.147 113 P CA 1.059 64.198 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 0.463 120.715 120.200 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 1.717 58.148 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 0.122 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 0.349 121.600 121.223 0.047 0.000 2.202 116 L HA 0.333 4.673 4.340 0.000 0.000 0.205 116 L C 2.223 179.110 176.870 0.029 0.000 1.083 116 L CA 0.598 55.462 54.840 0.041 0.000 0.790 116 L CB -0.251 41.834 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 2.611 179.483 176.870 0.004 0.000 1.083 117 L CA 1.345 56.195 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 -0.184 122.642 122.820 0.009 0.000 1.835 118 A HA -0.245 4.075 4.320 0.000 0.000 0.215 118 A C 2.312 179.896 177.584 -0.001 0.000 1.199 118 A CA 1.681 53.721 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 -0.528 119.877 120.400 0.009 0.000 2.113 119 K HA -0.141 4.179 4.320 0.000 0.000 0.208 119 K C 2.118 178.710 176.600 -0.012 0.000 1.047 119 K CA 2.034 58.325 56.287 0.008 0.000 0.928 119 K CB -0.887 31.627 32.500 0.023 0.000 0.716 119 K HN 0.527 nan 8.250 nan 0.000 0.446 120 T N 0.744 115.289 114.554 -0.016 0.000 2.684 120 T HA -0.121 4.229 4.350 0.000 0.000 0.267 120 T C 1.961 176.614 174.700 -0.080 0.000 1.036 120 T CA 1.363 63.436 62.100 -0.045 0.000 1.148 120 T CB -0.066 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 1.021 57.077 56.100 -0.073 0.000 0.976 121 R CB -0.380 29.891 30.300 -0.049 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 -0.156 4.165 4.320 0.000 0.000 0.215 122 A C 1.978 179.526 177.584 -0.058 0.000 1.195 122 A CA 1.075 53.086 52.037 -0.042 0.000 0.616 122 A CB -0.540 18.448 19.000 -0.020 0.000 0.832 122 A HN 0.115 nan 8.150 nan 0.000 0.443 123 L N 0.395 121.583 121.223 -0.058 0.000 2.197 123 L HA -0.214 4.126 4.340 0.000 0.000 0.215 123 L C 1.932 178.745 176.870 -0.095 0.000 1.095 123 L CA 1.906 56.705 54.840 -0.069 0.000 0.764 123 L CB -1.343 40.679 42.059 -0.060 0.000 0.897 123 L HN 0.441 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 1.127 54.094 53.050 -0.140 0.000 0.845 124 N CB -0.114 38.273 38.487 -0.167 0.000 1.017 124 N HN 0.309 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 1.230 177.788 176.600 -0.070 0.000 1.012 125 E CA 1.256 57.614 56.400 -0.071 0.000 0.812 125 E CB -0.172 29.490 29.700 -0.063 0.000 0.743 125 E HN 0.530 nan 8.360 nan 0.000 0.453 126 E N -0.949 119.207 120.200 -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 0.419 30.073 29.700 -0.076 0.000 0.806 126 E HN 0.396 nan 8.360 nan 0.000 0.533 127 G N 1.451 110.210 108.800 -0.068 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 -0.156 44.909 45.100 -0.059 0.000 1.230 127 G HN 0.234 nan 8.290 nan 0.000 0.393 128 I N 0.744 121.276 120.570 -0.063 0.000 3.363 128 I HA 0.636 4.806 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 0.073 61.338 61.300 -0.058 0.000 0.921 128 I CB 0.530 38.502 38.000 -0.047 0.000 1.614 128 I HN 0.216 nan 8.210 nan 0.000 0.879 129 S N 1.148 116.779 115.700 -0.116 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 -0.580 57.440 58.200 -0.301 0.000 1.081 129 S CB 1.515 64.576 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 -1.525 175.695 177.584 -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 20.221 19.000 -0.172 0.000 1.299 130 A HN 0.773 nan 8.150 nan 0.000 0.413 131 W N 0.397 121.712 121.300 0.025 0.000 3.062 131 W HA 0.638 5.298 4.660 0.000 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 0.026 0.000 1.454 131 W HN 0.962 nan 8.180 nan 0.000 0.569 132 M N 0.767 120.512 119.600 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 -0.989 54.391 55.300 0.132 0.000 0.842 132 M CB 2.640 35.287 32.600 0.079 0.000 1.743 132 M HN 0.240 nan 8.290 nan 0.000 0.461 133 L N 0.991 122.251 121.223 0.063 0.000 2.329 133 L HA 0.541 4.881 4.340 0.000 0.000 0.279 133 L C 0.142 177.030 176.870 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 0.027 0.000 1.257 133 L HN 0.873 nan 8.230 nan 0.000 0.424 134 T N 1.516 116.085 114.554 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 0.871 62.984 62.100 0.022 0.000 1.075 134 T CB 0.935 69.815 68.868 0.019 0.000 0.986 134 T HN 0.958 nan 8.240 nan 0.000 0.523 135 G N 1.638 110.451 108.800 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 -0.134 174.791 174.900 0.041 0.000 1.338 135 G CA -0.279 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 -3.300 119.563 122.820 0.072 0.000 3.963 136 A HA 0.763 5.083 4.320 0.000 0.000 0.283 136 A C 0.711 178.422 177.584 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 0.009 120.314 120.300 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 1.776 59.878 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 0.315 119.462 119.070 0.129 0.000 3.070 138 H HA 0.215 4.771 4.556 0.000 0.000 0.313 138 H C -0.992 174.343 175.328 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 8.622 128.330 119.914 -0.344 0.000 2.638 139 V HA 0.269 4.389 4.120 0.000 0.000 0.306 139 V C -1.993 173.873 176.094 -0.380 0.000 1.052 139 V CA -1.711 60.464 62.300 -0.209 0.000 0.885 139 V CB 1.886 33.635 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 -0.157 177.194 177.300 0.084 0.000 1.195 140 P CA 0.029 63.097 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 3.317 119.046 115.700 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 0.129 63.342 63.200 0.022 0.000 0.865 141 S HN 0.342 nan 8.310 nan 0.000 0.498 142 R N 2.366 122.896 120.500 0.049 0.000 2.235 142 R HA 0.272 4.612 4.340 0.000 0.000 0.338 142 R C 0.853 177.158 176.300 0.007 0.000 1.087 142 R CA -0.256 55.847 56.100 0.005 0.000 0.948 142 R CB 0.330 30.597 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 1.364 176.080 174.700 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 69.643 68.868 0.021 0.000 1.415 143 T HN 0.334 nan 8.240 nan 0.000 0.572 144 I N 0.299 120.886 120.570 0.029 0.000 3.172 144 I HA 0.037 4.207 4.170 0.000 0.000 0.278 144 I C 2.529 178.662 176.117 0.027 0.000 1.174 144 I CA 0.789 62.108 61.300 0.032 0.000 1.445 144 I CB 0.036 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 -2.875 111.693 114.554 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 0.353 109.167 108.800 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 45.185 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 4.828 124.749 119.914 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 64.778 62.300 0.006 0.000 1.027 148 V CB -0.919 30.901 31.823 -0.004 0.000 0.646 148 V HN 0.993 nan 8.190 nan 0.000 0.447 149 E N 0.490 120.694 120.200 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 1.717 178.328 176.600 0.017 0.000 1.049 150 K CA 1.765 58.061 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 0.029 120.439 120.400 0.017 0.000 2.087 151 D HA -0.162 4.478 4.640 0.000 0.000 0.192 151 D C 1.832 178.146 176.300 0.022 0.000 0.993 151 D CA 1.467 55.479 54.000 0.021 0.000 0.828 151 D CB -0.182 40.630 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 2.388 178.492 176.094 0.018 0.000 1.055 152 V CA 1.760 64.070 62.300 0.016 0.000 1.049 152 V CB -0.923 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 2.073 54.118 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 0.696 nan 8.150 nan 0.000 0.442 154 I N -3.877 116.706 120.570 0.021 0.000 3.526 154 I HA 0.304 4.474 4.170 0.000 0.000 0.294 154 I C -0.207 175.926 176.117 0.027 0.000 1.229 154 I CA -0.118 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 0.027 61.348 61.300 0.034 0.000 1.354 155 I CB 0.452 38.472 38.000 0.034 0.000 1.413 155 I HN 0.292 nan 8.210 nan 0.000 0.513 156 D N 6.746 127.174 120.400 0.047 0.000 2.191 156 D HA -0.271 4.369 4.640 0.000 0.000 0.195 156 D C 1.239 177.606 176.300 0.110 0.000 1.003 156 D CA 1.564 55.604 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 0.474 nan 8.370 nan 0.000 0.450 157 R N 0.276 120.830 120.500 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 -0.089 56.092 56.100 0.134 0.000 1.054 157 R CB 0.394 30.709 30.300 0.024 0.000 0.985 157 R HN 0.159 nan 8.270 nan 0.000 0.489 158 V N 3.397 123.391 119.914 0.133 0.000 2.385 158 V HA 0.131 4.251 4.120 0.000 0.000 0.269 158 V C 1.472 177.623 176.094 0.094 0.000 1.043 158 V CA -0.142 62.221 62.300 0.106 0.000 0.906 158 V CB 1.107 32.968 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 0.782 176.891 176.117 -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 38.476 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 -1.832 173.060 174.900 -0.013 0.000 1.263 160 G CA 0.067 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 0.961 123.753 122.820 -0.047 0.000 2.398 164 A HA 0.928 5.248 4.320 0.000 0.000 0.301 164 A C -0.792 176.783 177.584 -0.014 0.000 1.041 164 A CA -0.110 51.855 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 -1.662 118.908 120.570 -0.000 0.000 2.969 165 I HA 0.753 4.923 4.170 0.000 0.000 0.307 165 I C 0.056 176.124 176.117 -0.081 0.000 1.149 165 I CA -0.788 60.496 61.300 -0.026 0.000 1.008 165 I CB 2.127 40.113 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 -0.498 174.066 174.600 -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 -0.099 120.288 120.400 -0.021 0.000 2.736 167 D HA 0.159 4.799 4.640 0.000 0.000 0.223 167 D C 0.276 176.576 176.300 -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 41.681 40.800 0.038 0.000 1.587 167 D HN 0.326 nan 8.370 nan 0.000 0.463 168 H N 1.911 120.929 119.070 -0.086 0.000 2.787 168 H HA 0.279 4.835 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 0.062 120.424 120.500 -0.230 0.000 2.519 169 R HA 0.084 4.424 4.340 0.000 0.000 0.375 169 R C 0.109 176.449 176.300 0.066 0.000 0.926 169 R CA 0.310 56.344 56.100 -0.110 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 0.452 4.922 4.470 0.000 0.000 0.265 170 S C 1.049 175.645 174.600 -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 64.983 63.200 -0.007 0.000 0.935 170 S HN 0.173 nan 8.310 nan 0.000 0.551 171 A N 0.799 123.577 122.820 -0.071 0.000 2.370 171 A HA 0.634 4.954 4.320 0.000 0.000 0.238 171 A C 1.273 178.795 177.584 -0.104 0.000 1.289 171 A CA 0.137 52.089 52.037 -0.141 0.000 0.885 171 A CB -1.661 17.069 19.000 -0.449 0.000 0.961 171 A HN 2.323 nan 8.150 nan 0.000 0.499 172 A N 0.020 122.807 122.820 -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 -2.332 16.660 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 32.326 31.700 -0.012 0.000 0.978 174 D N -0.719 119.764 120.400 0.138 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 0.080 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 -0.292 119.674 119.914 0.087 0.000 2.252 175 V HA -0.312 3.808 4.120 0.000 0.000 0.249 175 V C 2.116 178.267 176.094 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 -0.060 0.000 1.135 176 Y CA 2.127 60.174 58.100 -0.089 0.000 1.106 176 Y CB -1.073 37.260 38.460 -0.211 0.000 0.976 176 Y HN 0.339 nan 8.280 nan 0.000 0.483 177 H N -0.519 118.377 119.070 -0.290 0.000 2.394 177 H HA -0.200 4.356 4.556 0.000 0.000 0.297 177 H C 2.317 177.510 175.328 -0.224 0.000 1.113 177 H CA 1.954 57.790 56.048 -0.354 0.000 1.277 177 H CB -0.599 29.092 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 0.017 0.000 2.044 178 L HA -0.039 4.301 4.340 0.000 0.000 0.205 178 L C 2.681 179.571 176.870 0.032 0.000 1.075 178 L CA 1.615 56.488 54.840 0.056 0.000 0.747 178 L CB -0.753 41.364 42.059 0.097 0.000 0.903 178 L HN 0.191 nan 8.230 nan 0.000 0.435 179 A N -0.547 122.269 122.820 -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 1.844 53.886 52.037 0.009 0.000 0.620 179 A CB -0.964 18.059 19.000 0.039 0.000 0.819 179 A HN 0.591 nan 8.150 nan 0.000 0.442 180 N N -0.171 118.408 118.700 -0.203 0.000 2.043 180 N HA -0.234 4.506 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 2.430 55.356 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 0.075 119.618 119.600 -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 2.380 57.652 55.300 -0.047 0.000 1.096 181 M CB -0.485 32.092 32.600 -0.039 0.000 1.300 181 M HN 0.292 nan 8.290 nan 0.000 0.411 182 A N 0.058 122.876 122.820 -0.003 0.000 1.958 182 A HA -0.174 4.146 4.320 0.000 0.000 0.221 182 A C 2.268 179.864 177.584 0.020 0.000 1.178 182 A CA 2.431 54.482 52.037 0.024 0.000 0.642 182 A CB -1.253 17.812 19.000 0.109 0.000 0.816 182 A HN 0.771 nan 8.150 nan 0.000 0.453 183 A N -0.746 122.083 122.820 0.015 0.000 1.930 183 A HA -0.036 4.284 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 1.212 53.259 52.037 0.016 0.000 0.632 183 A CB -0.381 18.632 19.000 0.022 0.000 0.819 183 A HN 0.616 nan 8.150 nan 0.000 0.445 184 E N -0.334 119.866 120.200 -0.001 0.000 2.077 184 E HA -0.161 4.189 4.350 0.000 0.000 0.193 184 E C 2.182 178.779 176.600 -0.004 0.000 0.989 184 E CA 1.288 57.688 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 0.858 59.048 58.200 -0.017 0.000 0.981 185 S CB -0.034 63.147 63.200 -0.031 0.000 0.818 185 S HN 0.142 nan 8.310 nan 0.000 0.472 186 R N 0.623 121.117 120.500 -0.011 0.000 2.066 186 R HA -0.053 4.287 4.340 0.000 0.000 0.232 186 R C 2.093 178.385 176.300 -0.013 0.000 1.131 186 R CA 1.879 57.971 56.100 -0.013 0.000 0.955 186 R CB -0.763 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 0.353 120.265 119.914 -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 1.863 64.162 62.300 -0.002 0.000 1.048 187 V CB -1.108 30.718 31.823 0.005 0.000 0.666 187 V HN 0.578 nan 8.190 nan 0.000 0.456 188 G N 0.555 109.353 108.800 -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 1.038 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 0.737 109.527 108.800 -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 0.781 45.865 45.100 -0.027 0.000 0.767 189 G HN 0.424 nan 8.290 nan 0.000 0.552 190 L N -0.152 121.060 121.223 -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 0.793 55.623 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 -1.083 120.138 121.223 -0.004 0.000 2.072 191 L HA -0.057 4.283 4.340 0.000 0.000 0.205 191 L C 2.450 179.323 176.870 0.003 0.000 1.079 191 L CA 1.312 56.153 54.840 0.001 0.000 0.752 191 L CB -0.963 41.099 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 0.522 nan 8.290 nan 0.000 0.536 193 G N -0.108 108.691 108.800 -0.003 0.000 2.132 193 G HA2 -0.221 3.739 3.960 0.000 0.000 0.234 193 G HA3 -0.221 3.739 3.960 0.000 0.000 0.234 193 G C 0.388 175.275 174.900 -0.022 0.000 0.989 193 G CA 0.224 45.318 45.100 -0.009 0.000 0.676 193 G HN 0.469 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 -1.910 54.346 56.287 -0.052 0.000 0.922 194 K CB 0.819 33.303 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 1.475 64.468 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 -0.636 108.101 108.800 -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 0.851 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 0.205 62.476 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 0.485 nan 8.190 nan 0.000 0.481 198 T N 2.953 117.487 114.554 -0.034 0.000 2.934 198 T HA 0.484 4.834 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 4.257 124.012 119.914 -0.266 0.000 2.498 199 V HA 0.447 4.567 4.120 0.000 0.000 0.279 199 V C -0.466 175.428 176.094 -0.334 0.000 1.048 199 V CA -0.501 61.703 62.300 -0.160 0.000 0.967 199 V CB 0.248 32.065 31.823 -0.010 0.000 0.988 199 V HN 0.738 nan 8.190 nan 0.000 0.473 200 F N 3.271 123.195 119.950 -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 0.838 39.754 39.000 -0.140 0.000 1.160 200 F HN 0.627 nan 8.300 nan 0.000 0.451 201 H N 4.074 123.150 119.070 0.010 0.000 2.803 201 H HA 0.344 4.900 4.556 0.000 0.000 0.330 201 H C -0.575 174.737 175.328 -0.028 0.000 1.057 201 H CA -0.294 55.752 56.048 -0.003 0.000 1.458 201 H CB 0.606 30.200 29.762 -0.280 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 0.683 176.573 176.300 -0.684 0.000 1.195 202 M CA -0.440 54.574 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 0.059 108.646 108.800 -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 -0.524 174.319 174.900 -0.095 0.000 1.341 203 G CA -0.530 44.449 45.100 -0.201 0.000 0.932 203 G HN 0.642 nan 8.290 nan 0.000 0.481 204 D N 0.312 120.698 120.400 -0.024 0.000 2.332 204 D HA 0.026 4.666 4.640 0.000 0.000 0.244 204 D C 1.252 177.545 176.300 -0.011 0.000 1.136 204 D CA 0.411 54.407 54.000 -0.007 0.000 0.884 204 D CB 0.358 41.174 40.800 0.027 0.000 0.906 204 D HN 0.208 nan 8.370 nan 0.000 0.520 205 S N 0.478 116.164 115.700 -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 -0.432 57.754 58.200 -0.024 0.000 1.058 205 S CB 1.459 64.640 63.200 -0.031 0.000 0.882 205 S HN -0.117 nan 8.310 nan 0.000 0.498 206 K N 3.784 124.171 120.400 -0.022 0.000 2.103 206 K HA -0.057 4.263 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 1.753 58.029 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 0.670 nan 8.250 nan 0.000 0.444 207 K N -0.081 120.298 120.400 -0.035 0.000 2.281 207 K HA -0.109 4.211 4.320 0.000 0.000 0.203 207 K C 1.147 177.701 176.600 -0.076 0.000 1.046 207 K CA 0.534 56.794 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 1.041 178.494 177.584 -0.218 0.000 1.874 208 A CA 1.524 53.481 52.037 -0.132 0.000 0.714 208 A CB -1.479 17.459 19.000 -0.103 0.000 1.335 208 A HN 0.245 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 0.807 55.340 54.840 -0.511 0.000 0.877 209 L CB -0.282 41.339 42.059 -0.730 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 -0.368 175.550 176.000 -0.136 0.000 1.002 210 Q CA 2.301 58.028 55.803 -0.126 0.000 0.868 210 Q CB -1.390 27.320 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 1.373 178.544 177.300 -0.216 0.000 1.150 211 P CA 1.118 64.120 63.100 -0.163 0.000 0.843 211 P CB -0.159 31.431 31.700 -0.182 0.000 0.787 212 I N -1.802 118.533 120.570 -0.392 0.000 2.113 212 I HA -0.249 3.921 4.170 0.000 0.000 0.238 212 I C 2.396 178.465 176.117 -0.079 0.000 1.070 212 I CA 1.805 62.859 61.300 -0.410 0.000 1.332 212 I CB -1.828 35.763 38.000 -0.681 0.000 1.044 212 I HN 0.068 nan 8.210 nan 0.000 0.402 213 Y N 1.250 121.502 120.300 -0.080 0.000 2.139 213 Y HA -0.322 4.228 4.550 0.000 0.000 0.282 213 Y C 2.597 178.490 175.900 -0.013 0.000 1.179 213 Y CA 0.886 58.981 58.100 -0.008 0.000 1.161 213 Y CB -0.290 38.165 38.460 -0.009 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 2.087 178.422 176.300 0.059 0.000 0.984 214 D CA 1.018 55.061 54.000 0.071 0.000 0.826 214 D CB -0.518 40.303 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 1.433 56.303 54.840 0.051 0.000 0.757 215 L CB -0.582 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 -0.643 120.637 121.223 0.095 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 0.072 0.000 1.085 216 L CA 1.450 56.351 54.840 0.102 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 -0.114 120.125 120.200 0.065 0.000 2.358 217 E HA -0.134 4.216 4.350 0.000 0.000 0.195 217 E C 0.981 177.607 176.600 0.043 0.000 1.010 217 E CA 0.411 56.838 56.400 0.044 0.000 0.856 217 E CB 0.201 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 -0.903 117.829 118.700 0.054 0.000 2.230 218 N HA 0.047 4.787 4.740 0.000 0.000 0.202 218 N C -0.354 175.193 175.510 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 0.059 0.000 3.213 219 C HA 0.529 4.989 4.460 0.000 0.000 0.378 219 C C -0.857 174.162 174.990 0.049 0.000 2.095 219 C CA -0.816 58.236 59.018 0.057 0.000 1.161 219 C CB 1.017 28.796 27.740 0.064 0.000 2.466 219 C HN 0.092 nan 8.230 nan 0.000 0.426 220 D N 0.551 120.979 120.400 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 0.241 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 2.481 122.427 119.914 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 0.385 32.255 31.823 0.078 0.000 0.969 221 V HN -0.082 nan 8.190 nan 0.000 0.482 222 P HA 0.141 nan 4.420 nan 0.000 0.264 222 P C 0.962 178.306 177.300 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 32.193 31.700 0.017 0.000 0.810 223 I N 2.919 123.527 120.570 0.063 0.000 2.657 223 I HA -0.249 3.921 4.170 0.000 0.000 0.261 223 I C 1.543 177.729 176.117 0.115 0.000 1.212 223 I CA 1.458 62.811 61.300 0.089 0.000 1.453 223 I CB 0.054 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 -0.306 115.442 115.700 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 0.185 58.450 58.200 0.108 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 0.224 120.710 120.400 0.143 0.000 2.402 225 K HA 0.365 4.685 4.320 0.000 0.000 0.204 225 K C -0.805 175.961 176.600 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 1.839 123.304 121.223 0.404 0.000 2.264 226 L HA 0.333 4.673 4.340 0.000 0.000 0.287 226 L C -0.625 176.557 176.870 0.519 0.000 1.039 226 L CA -0.591 54.566 54.840 0.529 0.000 0.829 226 L CB 0.864 43.246 42.059 0.538 0.000 1.211 226 L HN -0.089 nan 8.230 nan 0.000 0.427 227 L N 7.494 128.975 121.223 0.429 0.000 2.276 227 L HA 0.647 4.987 4.340 0.000 0.000 0.286 227 L C -2.446 174.500 176.870 0.126 0.000 1.024 227 L CA -1.524 53.433 54.840 0.195 0.000 0.826 227 L CB 1.443 43.532 42.059 0.051 0.000 1.211 227 L HN 0.309 nan 8.230 nan 0.000 0.422 228 P HA 0.292 nan 4.420 nan 0.000 0.293 228 P C -0.826 176.380 177.300 -0.157 0.000 1.313 228 P CA -0.245 62.776 63.100 -0.132 0.000 0.787 228 P CB 1.355 32.835 31.700 -0.366 0.000 0.910 229 T N 1.864 116.307 114.554 -0.185 0.000 2.936 229 T HA 0.271 4.621 4.350 0.000 0.000 0.282 229 T C 0.472 175.010 174.700 -0.270 0.000 1.003 229 T CA -0.108 61.780 62.100 -0.354 0.000 1.005 229 T CB 0.100 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 -0.530 118.440 119.070 -0.167 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 57.006 56.048 -0.114 0.000 1.165 230 H CB -2.402 27.288 29.762 -0.120 0.000 1.253 230 H HN 0.525 nan 8.280 nan 0.000 0.325 231 V N -0.068 119.857 119.914 0.019 0.000 2.764 231 V HA -0.300 3.820 4.120 0.000 0.000 0.261 231 V C 1.718 177.918 176.094 0.175 0.000 1.108 231 V CA 2.372 64.706 62.300 0.058 0.000 1.129 231 V CB -0.735 31.115 31.823 0.045 0.000 0.701 231 V HN 0.693 nan 8.190 nan 0.000 0.495 232 N N 1.284 120.060 118.700 0.126 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 -0.004 0.000 1.122 232 N CA 0.370 53.439 53.050 0.033 0.000 0.866 232 N CB -0.401 38.029 38.487 -0.095 0.000 0.970 232 N HN 0.695 nan 8.380 nan 0.000 0.462 233 R N 1.180 121.696 120.500 0.026 0.000 2.105 233 R HA -0.117 4.223 4.340 0.000 0.000 0.239 233 R C -0.055 176.254 176.300 0.016 0.000 1.135 233 R CA 1.281 57.386 56.100 0.009 0.000 0.967 233 R CB -0.702 29.587 30.300 -0.018 0.000 0.861 233 R HN 0.475 nan 8.270 nan 0.000 0.442 234 N N -1.104 117.611 118.700 0.026 0.000 2.367 234 N HA 0.059 4.799 4.740 0.000 0.000 0.278 234 N C 0.504 176.049 175.510 0.059 0.000 1.117 234 N CA -0.381 52.688 53.050 0.031 0.000 0.867 234 N CB 2.227 40.729 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 0.112 0.000 1.060 235 V CA 1.931 64.284 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 0.009 31.726 31.700 0.027 0.000 0.782 237 L N -2.146 119.102 121.223 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 0.035 0.000 1.076 237 L CA 1.207 56.051 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 1.270 121.197 119.950 -0.038 0.000 2.161 238 F HA -0.263 4.264 4.527 0.000 0.000 0.300 238 F C 2.320 178.115 175.800 -0.009 0.000 1.089 238 F CA 1.944 59.927 58.000 -0.028 0.000 1.282 238 F CB -0.148 38.839 39.000 -0.022 0.000 1.010 238 F HN 0.184 nan 8.300 nan 0.000 0.485 239 E N -0.655 119.546 120.200 0.002 0.000 2.208 239 E HA -0.211 4.139 4.350 0.000 0.000 0.193 239 E C 2.108 178.657 176.600 -0.086 0.000 0.988 239 E CA 0.995 57.354 56.400 -0.068 0.000 0.828 239 E CB -0.226 29.498 29.700 0.040 0.000 0.763 239 E HN 0.613 nan 8.360 nan 0.000 0.478 240 Q N 0.085 119.851 119.800 -0.056 0.000 2.245 240 Q HA -0.007 4.333 4.340 0.000 0.000 0.201 240 Q C 2.163 178.142 176.000 -0.036 0.000 0.955 240 Q CA 0.745 56.539 55.803 -0.014 0.000 0.870 240 Q CB 0.063 28.781 28.738 -0.033 0.000 0.945 240 Q HN 0.197 nan 8.270 nan 0.000 0.461 241 A N 0.972 123.709 122.820 -0.139 0.000 1.883 241 A HA -0.197 4.123 4.320 0.000 0.000 0.217 241 A C 2.014 179.542 177.584 -0.093 0.000 1.186 241 A CA 1.145 53.097 52.037 -0.140 0.000 0.624 241 A CB -0.753 18.107 19.000 -0.234 0.000 0.822 241 A HN 0.304 nan 8.150 nan 0.000 0.444 242 L N -1.080 119.985 121.223 -0.263 0.000 1.989 242 L HA -0.239 4.101 4.340 0.000 0.000 0.211 242 L C 2.694 179.530 176.870 -0.056 0.000 1.071 242 L CA 1.933 56.648 54.840 -0.209 0.000 0.749 242 L CB -0.545 41.348 42.059 -0.276 0.000 0.890 242 L HN 0.439 nan 8.230 nan 0.000 0.431 243 E N -0.127 120.068 120.200 -0.008 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 0.129 0.000 0.991 243 E CA 1.301 57.735 56.400 0.056 0.000 0.810 243 E CB -0.223 29.535 29.700 0.095 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 0.032 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 0.011 0.000 1.090 244 F CA 1.288 59.329 58.000 0.068 0.000 1.323 244 F CB -0.425 38.561 39.000 -0.023 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 0.009 0.000 1.929 245 A HA -0.106 4.214 4.320 0.000 0.000 0.216 245 A C 2.290 179.807 177.584 -0.112 0.000 1.176 245 A CA 1.285 53.274 52.037 -0.080 0.000 0.628 245 A CB -0.641 18.341 19.000 -0.031 0.000 0.816 245 A HN 0.395 nan 8.150 nan 0.000 0.444 246 R N -0.152 120.301 120.500 -0.078 0.000 2.148 246 R HA -0.024 4.316 4.340 0.000 0.000 0.227 246 R C 1.377 177.619 176.300 -0.096 0.000 1.103 246 R CA 1.288 57.346 56.100 -0.070 0.000 0.983 246 R CB -0.107 30.166 30.300 -0.046 0.000 0.874 246 R HN 0.436 nan 8.270 nan 0.000 0.451 247 K N -0.917 119.400 120.400 -0.139 0.000 2.505 247 K HA 0.094 4.414 4.320 0.000 0.000 0.192 247 K C 0.566 177.050 176.600 -0.194 0.000 1.025 247 K CA 0.604 56.797 56.287 -0.157 0.000 1.086 247 K CB 0.775 33.176 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 -0.208 0.000 0.997 248 G CA -0.422 44.579 45.100 -0.164 0.000 0.658 248 G HN 0.465 nan 8.290 nan 0.000 0.513 249 G N -0.708 107.854 108.800 -0.396 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 -0.241 174.608 174.900 -0.086 0.000 1.158 249 G CA 0.283 45.152 45.100 -0.386 0.000 0.899 249 G HN 0.431 nan 8.290 nan 0.000 0.502 250 T N 0.888 115.484 114.554 0.069 0.000 2.829 250 T HA 0.499 4.849 4.350 0.000 0.000 0.282 250 T C 0.238 174.923 174.700 -0.026 0.000 0.990 250 T CA -0.072 62.012 62.100 -0.028 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 -0.059 0.000 2.474 251 I HA 0.681 4.851 4.170 0.000 0.000 0.294 251 I C -0.967 175.069 176.117 -0.135 0.000 1.005 251 I CA -1.037 60.224 61.300 -0.065 0.000 1.113 251 I CB 1.915 39.905 38.000 -0.015 0.000 1.289 251 I HN 0.318 nan 8.210 nan 0.000 0.436 252 D N 6.631 126.928 120.400 -0.173 0.000 2.274 252 D HA 0.495 5.135 4.640 0.000 0.000 0.239 252 D C -0.699 175.510 176.300 -0.151 0.000 1.104 252 D CA -0.198 53.684 54.000 -0.197 0.000 0.840 252 D CB 1.216 41.852 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 0.369 176.436 176.117 -0.084 0.000 0.991 253 I CA -0.569 60.697 61.300 -0.056 0.000 1.227 253 I CB 1.785 39.782 38.000 -0.005 0.000 1.366 253 I HN 0.201 nan 8.210 nan 0.000 0.466 254 T N 4.059 118.578 114.554 -0.059 0.000 2.761 254 T HA 0.048 4.398 4.350 0.000 0.000 0.296 254 T C 1.146 175.839 174.700 -0.011 0.000 0.934 254 T CA -0.332 61.754 62.100 -0.023 0.000 1.091 254 T CB 0.749 69.689 68.868 0.121 0.000 0.896 254 T HN 0.789 nan 8.240 nan 0.000 0.515 255 S N 1.655 117.336 115.700 -0.030 0.000 2.660 255 S HA -0.032 4.438 4.470 0.000 0.000 0.223 255 S C 1.786 176.373 174.600 -0.021 0.000 0.963 255 S CA 0.244 58.419 58.200 -0.042 0.000 0.932 255 S CB -0.209 62.953 63.200 -0.062 0.000 0.775 255 S HN 0.645 nan 8.310 nan 0.000 0.531 256 S N 0.512 116.215 115.700 0.005 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 0.039 0.000 0.970 256 S CA -0.672 57.538 58.200 0.016 0.000 0.912 256 S CB -0.538 62.675 63.200 0.021 0.000 0.790 256 S HN 0.546 nan 8.310 nan 0.000 0.504 257 I N 2.768 123.358 120.570 0.032 0.000 2.339 257 I HA 0.331 4.501 4.170 0.000 0.000 0.290 257 I C -0.195 175.928 176.117 0.011 0.000 0.994 257 I CA -0.768 60.558 61.300 0.043 0.000 1.191 257 I CB 1.832 39.853 38.000 0.034 0.000 1.343 257 I HN 0.146 nan 8.210 nan 0.000 0.458 258 D N 3.359 123.770 120.400 0.020 0.000 2.369 258 D HA 0.047 4.687 4.640 0.000 0.000 0.211 258 D C 0.080 176.366 176.300 -0.023 0.000 1.077 258 D CA -0.080 53.914 54.000 -0.011 0.000 0.842 258 D CB 0.372 41.167 40.800 -0.008 0.000 0.947 258 D HN 0.677 nan 8.370 nan 0.000 0.509 259 E N -0.746 119.448 120.200 -0.010 0.000 2.407 259 E HA 0.240 4.590 4.350 0.000 0.000 0.279 259 E C -2.443 174.154 176.600 -0.005 0.000 1.012 259 E CA -1.654 54.733 56.400 -0.022 0.000 0.800 259 E CB 1.459 31.149 29.700 -0.018 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 -0.058 177.188 177.300 -0.090 0.000 1.191 260 P CA 0.250 63.326 63.100 -0.040 0.000 0.771 260 P CB 0.366 32.053 31.700 -0.021 0.000 0.929 261 V N 0.857 120.685 119.914 -0.145 0.000 2.409 261 V HA 0.514 4.634 4.120 0.000 0.000 0.290 261 V C 0.469 176.418 176.094 -0.241 0.000 1.017 261 V CA -1.297 60.842 62.300 -0.268 0.000 0.841 261 V CB 1.094 32.606 31.823 -0.517 0.000 1.003 261 V HN 0.112 nan 8.190 nan 0.000 0.426 262 A N 8.146 130.852 122.820 -0.190 0.000 2.448 262 A HA 0.483 4.804 4.320 0.000 0.000 0.239 262 A C -0.728 176.731 177.584 -0.208 0.000 1.080 262 A CA -0.658 51.287 52.037 -0.154 0.000 0.779 262 A CB 0.073 19.013 19.000 -0.101 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 1.521 178.681 177.300 -0.234 0.000 1.162 263 P CA 2.192 65.193 63.100 -0.165 0.000 0.879 263 P CB -0.032 31.597 31.700 -0.118 0.000 0.786 264 A N 0.715 123.374 122.820 -0.268 0.000 1.865 264 A HA -0.244 4.076 4.320 0.000 0.000 0.217 264 A C 2.462 179.611 177.584 -0.724 0.000 1.191 264 A CA 2.118 53.885 52.037 -0.449 0.000 0.623 264 A CB -1.666 17.122 19.000 -0.354 0.000 0.826 264 A HN 0.256 nan 8.150 nan 0.000 0.444 265 E N -0.563 119.267 120.200 -0.616 0.000 2.058 265 E HA -0.161 4.189 4.350 0.000 0.000 0.194 265 E C 2.137 178.517 176.600 -0.367 0.000 0.997 265 E CA 1.259 57.337 56.400 -0.537 0.000 0.801 265 E CB -0.509 29.061 29.700 -0.217 0.000 0.746 265 E HN 0.509 nan 8.360 nan 0.000 0.450 266 G N 1.765 110.352 108.800 -0.354 0.000 2.514 266 G HA2 -0.282 3.678 3.960 0.000 0.000 0.217 266 G HA3 -0.282 3.678 3.960 0.000 0.000 0.217 266 G C 1.662 176.589 174.900 0.044 0.000 1.198 266 G CA 1.295 46.224 45.100 -0.285 0.000 0.780 266 G HN 0.287 nan 8.290 nan 0.000 0.565 267 I N 1.477 122.005 120.570 -0.071 0.000 2.127 267 I HA -0.240 3.930 4.170 0.000 0.000 0.241 267 I C 3.379 179.523 176.117 0.046 0.000 1.075 267 I CA 1.178 62.474 61.300 -0.006 0.000 1.334 267 I CB -0.525 37.423 38.000 -0.087 0.000 1.040 267 I HN 0.273 nan 8.210 nan 0.000 0.405 268 A N 0.886 123.640 122.820 -0.110 0.000 1.873 268 A HA -0.298 4.022 4.320 0.000 0.000 0.218 268 A C 2.424 180.097 177.584 0.150 0.000 1.193 268 A CA 2.217 54.292 52.037 0.064 0.000 0.629 268 A CB -0.837 18.068 19.000 -0.159 0.000 0.826 268 A HN 0.380 nan 8.150 nan 0.000 0.447 269 R N -0.547 120.017 120.500 0.106 0.000 2.170 269 R HA -0.131 4.209 4.340 0.000 0.000 0.242 269 R C 2.095 178.505 176.300 0.182 0.000 1.145 269 R CA 1.406 57.612 56.100 0.178 0.000 0.984 269 R CB -0.334 30.112 30.300 0.242 0.000 0.869 269 R HN 0.502 nan 8.270 nan 0.000 0.455 270 A N -0.384 122.545 122.820 0.181 0.000 1.930 270 A HA -0.007 4.313 4.320 0.000 0.000 0.215 270 A C 2.124 179.756 177.584 0.080 0.000 1.176 270 A CA 0.977 53.072 52.037 0.097 0.000 0.632 270 A CB -0.117 18.934 19.000 0.086 0.000 0.819 270 A HN 0.187 nan 8.150 nan 0.000 0.445 271 V N 0.396 120.383 119.914 0.121 0.000 2.307 271 V HA -0.310 3.810 4.120 0.000 0.000 0.245 271 V C 2.559 178.696 176.094 0.071 0.000 1.045 271 V CA 2.150 64.506 62.300 0.093 0.000 1.024 271 V CB -1.142 30.759 31.823 0.129 0.000 0.651 271 V HN 0.647 nan 8.190 nan 0.000 0.449 272 Q N 0.439 120.301 119.800 0.102 0.000 2.181 272 Q HA -0.188 4.152 4.340 0.000 0.000 0.205 272 Q C 2.311 178.345 176.000 0.057 0.000 0.980 272 Q CA 1.730 57.583 55.803 0.083 0.000 0.862 272 Q CB -0.484 28.319 28.738 0.108 0.000 0.905 272 Q HN 0.672 nan 8.270 nan 0.000 0.429 273 A N 0.301 123.154 122.820 0.055 0.000 2.067 273 A HA 0.132 4.452 4.320 0.000 0.000 0.219 273 A C 1.725 179.317 177.584 0.014 0.000 1.158 273 A CA 1.273 53.328 52.037 0.030 0.000 0.661 273 A CB -0.305 18.703 19.000 0.013 0.000 0.801 273 A HN 0.525 nan 8.150 nan 0.000 0.452 274 G N -1.890 106.919 108.800 0.016 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 -0.079 174.819 174.900 -0.003 0.000 1.003 274 G CA -0.061 45.041 45.100 0.004 0.000 0.666 274 G HN 0.282 nan 8.290 nan 0.000 0.506 275 I N 2.329 122.899 120.570 -0.001 0.000 2.519 275 I HA 0.351 4.521 4.170 0.000 0.000 0.287 275 I C -1.198 174.921 176.117 0.002 0.000 1.047 275 I CA -2.704 58.592 61.300 -0.007 0.000 1.381 275 I CB 0.149 38.143 38.000 -0.011 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 0.774 178.083 177.300 0.016 0.000 1.261 276 P CA -0.507 62.596 63.100 0.004 0.000 0.800 276 P CB 1.406 33.107 31.700 0.001 0.000 1.066 277 L N 0.404 121.641 121.223 0.022 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 0.037 0.000 1.120 277 L CA 1.250 56.114 54.840 0.041 0.000 0.799 277 L CB -0.789 41.301 42.059 0.052 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 0.033 0.000 2.216 278 A HA -0.085 4.235 4.320 0.000 0.000 0.214 278 A C 2.053 179.661 177.584 0.040 0.000 1.160 278 A CA 0.899 52.961 52.037 0.041 0.000 0.725 278 A CB -0.310 18.714 19.000 0.041 0.000 0.784 278 A HN 0.332 nan 8.150 nan 0.000 0.472 279 R N -0.907 119.605 120.500 0.019 0.000 2.437 279 R HA 0.234 4.574 4.340 0.000 0.000 0.257 279 R C -0.736 175.545 176.300 -0.031 0.000 0.927 279 R CA 0.162 56.262 56.100 0.000 0.000 1.078 279 R CB 0.626 30.923 30.300 -0.005 0.000 1.161 279 R HN 0.300 nan 8.270 nan 0.000 0.529 280 V N 1.629 121.535 119.914 -0.015 0.000 2.555 280 V HA 0.394 4.514 4.120 0.000 0.000 0.302 280 V C 0.190 176.265 176.094 -0.032 0.000 1.038 280 V CA -0.630 61.658 62.300 -0.021 0.000 0.887 280 V CB 1.858 33.693 31.823 0.020 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 5.121 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 -0.114 0.000 1.127 281 T HN 0.454 nan 8.240 nan 0.000 0.488 282 L N 2.686 123.871 121.223 -0.064 0.000 2.333 282 L HA 0.760 5.100 4.340 0.000 0.000 0.280 282 L C 0.047 176.874 176.870 -0.072 0.000 1.004 282 L CA 0.008 54.801 54.840 -0.078 0.000 0.820 282 L CB 1.794 43.797 42.059 -0.092 0.000 1.247 282 L HN 1.097 nan 8.230 nan 0.000 0.416 283 S N 1.565 117.217 115.700 -0.079 0.000 2.689 283 S HA 0.625 5.095 4.470 0.000 0.000 0.306 283 S C 0.596 175.185 174.600 -0.019 0.000 1.104 283 S CA 0.049 58.227 58.200 -0.036 0.000 0.973 283 S CB 1.601 64.751 63.200 -0.083 0.000 1.121 283 S HN 0.734 nan 8.310 nan 0.000 0.523 284 S N -0.202 115.515 115.700 0.028 0.000 2.506 284 S HA 0.154 4.624 4.470 0.000 0.000 0.230 284 S C 0.377 174.972 174.600 -0.008 0.000 1.066 284 S CA 0.974 59.158 58.200 -0.027 0.000 0.940 284 S CB -0.787 62.362 63.200 -0.086 0.000 0.818 284 S HN 1.094 nan 8.310 nan 0.000 0.518 285 D N 1.247 121.700 120.400 0.089 0.000 2.809 285 D HA -0.065 4.575 4.640 0.000 0.000 0.234 285 D C 0.306 176.606 176.300 -0.000 0.000 1.111 285 D CA 0.890 55.018 54.000 0.213 0.000 0.726 285 D CB -1.679 39.355 40.800 0.391 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 -0.275 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 -0.122 0.000 1.252 286 G CA 0.301 45.028 45.100 -0.621 0.000 0.846 286 G HN 0.457 nan 8.290 nan 0.000 0.589 287 N N -1.286 117.356 118.700 -0.096 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 0.026 0.000 1.190 287 N CA 1.387 54.462 53.050 0.042 0.000 0.738 287 N CB -0.746 37.820 38.487 0.131 0.000 1.125 287 N HN 0.912 nan 8.380 nan 0.000 0.561 288 G N -1.414 107.407 108.800 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 -0.107 174.735 174.900 -0.095 0.000 1.237 288 G CA -0.013 45.025 45.100 -0.103 0.000 0.978 288 G HN 0.277 nan 8.290 nan 0.000 0.498 289 S N -0.507 115.108 115.700 -0.141 0.000 2.578 289 S HA 0.450 4.920 4.470 0.000 0.000 0.283 289 S C -0.356 174.201 174.600 -0.071 0.000 1.195 289 S CA -0.735 57.412 58.200 -0.088 0.000 1.050 289 S CB 1.970 65.107 63.200 -0.105 0.000 1.012 289 S HN 0.435 nan 8.310 nan 0.000 0.511 290 Q N 2.248 122.025 119.800 -0.038 0.000 2.788 290 Q HA 0.366 4.706 4.340 0.000 0.000 0.278 290 Q C -2.515 173.419 176.000 -0.110 0.000 1.126 290 Q CA -1.634 54.126 55.803 -0.073 0.000 1.017 290 Q CB 1.125 29.931 28.738 0.114 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 -0.875 176.134 177.300 -0.485 0.000 1.275 291 P CA -0.453 62.518 63.100 -0.215 0.000 0.841 291 P CB 1.008 32.613 31.700 -0.159 0.000 1.042 292 F N 1.397 121.205 119.950 -0.237 0.000 2.561 292 F HA 0.560 5.087 4.527 0.000 0.000 0.321 292 F C 0.008 175.596 175.800 -0.354 0.000 1.065 292 F CA -0.484 57.452 58.000 -0.107 0.000 0.934 292 F CB 1.476 40.461 39.000 -0.026 0.000 1.215 292 F HN 0.137 nan 8.300 nan 0.000 0.471 293 F N 0.644 120.720 119.950 0.209 0.000 2.551 293 F HA 0.349 4.876 4.527 0.000 0.000 0.316 293 F C 0.350 176.194 175.800 0.072 0.000 1.089 293 F CA -1.106 56.960 58.000 0.109 0.000 0.915 293 F CB 1.227 40.228 39.000 0.002 0.000 1.186 293 F HN 0.485 nan 8.300 nan 0.000 0.456 294 D N 0.247 120.774 120.400 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 54.956 54.000 0.125 0.000 0.903 294 D CB -0.131 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 -1.949 118.480 120.400 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 0.015 0.000 1.040 295 D HN 0.357 nan 8.370 nan 0.000 0.505 296 E N 0.075 120.284 120.200 0.014 0.000 2.499 296 E HA 0.276 4.627 4.350 0.000 0.000 0.199 296 E C 0.679 177.285 176.600 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 2.124 110.915 108.800 -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 -0.145 174.902 174.900 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 0.243 175.875 175.510 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 3.076 124.340 121.223 0.067 0.000 2.367 299 L HA 0.130 4.470 4.340 0.000 0.000 0.275 299 L C 1.493 178.253 176.870 -0.184 0.000 1.129 299 L CA 0.144 54.771 54.840 -0.355 0.000 0.839 299 L CB 0.820 42.667 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 0.387 174.883 174.700 -0.341 0.000 0.984 300 T CA -0.034 61.954 62.100 -0.186 0.000 1.195 300 T CB -0.089 68.755 68.868 -0.041 0.000 0.929 300 T HN 0.626 nan 8.240 nan 0.000 0.431 301 H N -0.189 118.850 119.070 -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 -1.293 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 -0.245 120.420 120.570 0.159 0.000 2.828 302 I HA 0.598 4.768 4.170 0.000 0.000 0.295 302 I C -0.794 175.375 176.117 0.088 0.000 1.459 302 I CA -0.127 61.231 61.300 0.097 0.000 1.015 302 I CB 1.902 39.903 38.000 0.002 0.000 1.345 302 I HN 0.835 nan 8.210 nan 0.000 0.449 303 G N 4.508 113.353 108.800 0.076 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 0.031 0.000 1.270 303 G CA -0.442 44.692 45.100 0.056 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 0.029 0.000 2.823 304 V HA 0.783 4.903 4.120 0.000 0.000 0.312 304 V C 0.371 176.472 176.094 0.012 0.000 1.072 304 V CA -0.544 61.763 62.300 0.013 0.000 0.937 304 V CB 1.398 33.231 31.823 0.016 0.000 1.013 304 V HN 1.360 nan 8.190 nan 0.000 0.430 305 A N 2.215 125.028 122.820 -0.012 0.000 2.309 305 A HA 0.864 5.184 4.320 0.000 0.000 0.298 305 A C 0.443 177.964 177.584 -0.104 0.000 1.165 305 A CA 0.247 52.259 52.037 -0.042 0.000 0.821 305 A CB 0.869 19.842 19.000 -0.045 0.000 1.102 305 A HN 1.193 nan 8.150 nan 0.000 0.500 306 G N -0.514 108.233 108.800 -0.088 0.000 2.705 306 G HA2 0.544 4.504 3.960 0.000 0.000 0.299 306 G HA3 0.544 4.504 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 44.640 45.100 -0.062 0.000 1.045 306 G HN 0.488 nan 8.290 nan 0.000 0.517 307 F N -0.032 119.948 119.950 0.049 0.000 2.714 307 F HA 0.130 4.657 4.527 0.000 0.000 0.294 307 F C 2.736 178.555 175.800 0.031 0.000 1.120 307 F CA 0.464 58.490 58.000 0.044 0.000 1.398 307 F CB 0.292 39.327 39.000 0.058 0.000 1.120 307 F HN 0.502 nan 8.300 nan 0.000 0.589 308 E N 0.522 120.842 120.200 0.200 0.000 2.208 308 E HA -0.267 4.083 4.350 0.000 0.000 0.202 308 E C 1.386 178.028 176.600 0.071 0.000 1.014 308 E CA 2.064 58.538 56.400 0.123 0.000 0.819 308 E CB -1.645 28.109 29.700 0.089 0.000 0.735 308 E HN 0.438 nan 8.360 nan 0.000 0.469 309 T N -0.049 114.531 114.554 0.043 0.000 3.098 309 T HA 0.053 4.404 4.350 0.000 0.000 0.266 309 T C 2.048 176.728 174.700 -0.033 0.000 1.145 309 T CA 0.653 62.754 62.100 0.001 0.000 1.092 309 T CB -0.196 68.664 68.868 -0.013 0.000 0.908 309 T HN 0.094 nan 8.240 nan 0.000 0.526 310 L N -0.089 121.112 121.223 -0.036 0.000 1.993 310 L HA 0.142 4.482 4.340 0.000 0.000 0.206 310 L C 2.614 179.374 176.870 -0.185 0.000 1.074 310 L CA 0.989 55.735 54.840 -0.156 0.000 0.746 310 L CB -0.558 41.361 42.059 -0.232 0.000 0.896 310 L HN 0.197 nan 8.230 nan 0.000 0.435 311 L N -0.089 121.083 121.223 -0.086 0.000 2.012 311 L HA -0.266 4.074 4.340 0.000 0.000 0.210 311 L C 2.643 179.513 176.870 0.000 0.000 1.073 311 L CA 1.481 56.329 54.840 0.013 0.000 0.748 311 L CB -0.224 41.914 42.059 0.131 0.000 0.891 311 L HN 0.323 nan 8.230 nan 0.000 0.431 312 E N -0.838 119.361 120.200 -0.001 0.000 2.065 312 E HA -0.275 4.075 4.350 0.000 0.000 0.201 312 E C 1.891 178.476 176.600 -0.026 0.000 1.016 312 E CA 2.171 58.569 56.400 -0.004 0.000 0.818 312 E CB -0.315 29.384 29.700 -0.002 0.000 0.749 312 E HN 0.567 nan 8.360 nan 0.000 0.453 313 T N 1.081 115.601 114.554 -0.058 0.000 2.665 313 T HA -0.170 4.180 4.350 0.000 0.000 0.268 313 T C 2.158 176.804 174.700 -0.090 0.000 1.035 313 T CA 1.519 63.565 62.100 -0.089 0.000 1.151 313 T CB -0.431 68.365 68.868 -0.119 0.000 0.862 313 T HN -0.011 nan 8.240 nan 0.000 0.438 314 V N 1.691 121.562 119.914 -0.072 0.000 2.332 314 V HA -0.261 3.859 4.120 0.000 0.000 0.248 314 V C 2.641 178.728 176.094 -0.013 0.000 1.055 314 V CA 1.763 64.042 62.300 -0.036 0.000 1.038 314 V CB -0.828 31.001 31.823 0.010 0.000 0.651 314 V HN 0.523 nan 8.190 nan 0.000 0.450 315 Q N -0.250 119.549 119.800 -0.001 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 0.011 0.000 0.975 315 Q CA 1.708 57.517 55.803 0.010 0.000 0.836 315 Q CB -0.334 28.413 28.738 0.016 0.000 0.896 315 Q HN 0.558 nan 8.270 nan 0.000 0.428 316 V N 1.109 121.026 119.914 0.005 0.000 3.241 316 V HA -0.177 3.943 4.120 0.000 0.000 0.269 316 V C 1.802 177.935 176.094 0.064 0.000 1.151 316 V CA 1.137 63.461 62.300 0.041 0.000 1.158 316 V CB -0.521 31.326 31.823 0.040 0.000 0.764 316 V HN 0.312 nan 8.190 nan 0.000 0.508 317 L N -1.224 119.976 121.223 -0.038 0.000 2.189 317 L HA 0.011 4.351 4.340 0.000 0.000 0.199 317 L C 2.408 179.275 176.870 -0.004 0.000 1.074 317 L CA 0.611 55.351 54.840 -0.167 0.000 0.783 317 L CB -0.246 41.626 42.059 -0.311 0.000 0.955 317 L HN 0.136 nan 8.230 nan 0.000 0.460 318 V N 0.163 120.112 119.914 0.058 0.000 2.255 318 V HA -0.253 3.867 4.120 0.000 0.000 0.247 318 V C 1.256 177.410 176.094 0.100 0.000 1.051 318 V CA 1.612 63.979 62.300 0.112 0.000 1.018 318 V CB -0.634 31.229 31.823 0.067 0.000 0.641 318 V HN 0.363 nan 8.190 nan 0.000 0.445 319 K N -0.526 119.911 120.400 0.062 0.000 2.127 319 K HA 0.278 4.598 4.320 0.000 0.000 0.240 319 K C 0.577 177.195 176.600 0.031 0.000 1.024 319 K CA -0.087 56.224 56.287 0.040 0.000 0.918 319 K CB 0.588 33.100 32.500 0.020 0.000 1.108 319 K HN 0.091 nan 8.250 nan 0.000 0.485 320 D N -0.872 119.501 120.400 -0.044 0.000 3.877 320 D HA -0.257 4.383 4.640 0.000 0.000 0.210 320 D C 0.413 176.512 176.300 -0.336 0.000 1.449 320 D CA 2.207 56.081 54.000 -0.210 0.000 2.322 320 D CB -0.859 39.816 40.800 -0.209 0.000 1.269 320 D HN 0.643 nan 8.370 nan 0.000 0.404 321 Y N 0.644 120.928 120.300 -0.027 0.000 2.696 321 Y HA 0.302 4.852 4.550 0.000 0.000 0.260 321 Y C -0.266 175.739 175.900 0.176 0.000 1.165 321 Y CA -0.289 57.813 58.100 0.003 0.000 1.189 321 Y CB 0.103 38.463 38.460 -0.166 0.000 1.180 321 Y HN -0.114 nan 8.280 nan 0.000 0.538 322 D N 0.533 121.074 120.400 0.235 0.000 2.829 322 D HA -0.264 4.376 4.640 0.000 0.000 0.219 322 D C -0.351 176.185 176.300 0.394 0.000 1.239 322 D CA 0.956 55.101 54.000 0.242 0.000 0.685 322 D CB -1.103 39.790 40.800 0.154 0.000 0.950 322 D HN 0.376 nan 8.370 nan 0.000 0.398 323 F N -0.177 119.827 119.950 0.090 0.000 2.452 323 F HA 0.472 4.999 4.527 0.000 0.000 0.353 323 F C 1.222 177.062 175.800 0.067 0.000 1.089 323 F CA -1.035 57.011 58.000 0.077 0.000 1.080 323 F CB 1.064 40.107 39.000 0.073 0.000 1.399 323 F HN -0.001 nan 8.300 nan 0.000 0.492 324 S N 0.279 116.108 115.700 0.215 0.000 2.475 324 S HA 0.319 4.789 4.470 0.000 0.000 0.298 324 S C 0.477 175.183 174.600 0.177 0.000 1.119 324 S CA -0.731 57.563 58.200 0.156 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 0.126 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 0.077 0.000 1.140 325 I CA 1.497 62.799 61.300 0.004 0.000 1.404 325 I CB -1.100 36.711 38.000 -0.315 0.000 1.075 325 I HN 0.778 nan 8.210 nan 0.000 0.433 326 S N 0.198 116.030 115.700 0.219 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 0.161 0.000 1.031 326 S CA 1.397 59.741 58.200 0.240 0.000 0.985 326 S CB -0.298 63.036 63.200 0.224 0.000 0.917 326 S HN 0.426 nan 8.310 nan 0.000 0.441 327 D N 1.454 121.929 120.400 0.125 0.000 2.158 327 D HA -0.059 4.581 4.640 0.000 0.000 0.197 327 D C 2.005 178.442 176.300 0.227 0.000 0.995 327 D CA 1.284 55.348 54.000 0.105 0.000 0.846 327 D CB -0.521 40.242 40.800 -0.062 0.000 0.941 327 D HN 0.450 nan 8.370 nan 0.000 0.456 328 A N 0.142 123.144 122.820 0.304 0.000 2.070 328 A HA -0.076 4.244 4.320 0.000 0.000 0.220 328 A C 2.312 179.989 177.584 0.156 0.000 1.159 328 A CA 0.677 52.876 52.037 0.271 0.000 0.656 328 A CB -0.454 18.673 19.000 0.212 0.000 0.800 328 A HN 0.228 nan 8.150 nan 0.000 0.453 329 L N -1.269 120.047 121.223 0.153 0.000 2.209 329 L HA -0.069 4.271 4.340 0.000 0.000 0.207 329 L C 2.688 179.653 176.870 0.158 0.000 1.094 329 L CA 0.452 55.391 54.840 0.164 0.000 0.790 329 L CB -0.355 41.799 42.059 0.159 0.000 0.932 329 L HN 0.379 nan 8.230 nan 0.000 0.447 330 R N 0.515 121.097 120.500 0.138 0.000 2.112 330 R HA -0.217 4.123 4.340 0.000 0.000 0.242 330 R C -0.578 175.782 176.300 0.099 0.000 1.137 330 R CA 1.648 57.817 56.100 0.115 0.000 0.944 330 R CB -2.042 28.317 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 0.708 178.025 177.300 0.030 0.000 1.150 331 P CA 1.262 64.389 63.100 0.045 0.000 0.765 331 P CB 0.063 31.780 31.700 0.028 0.000 0.783 332 L N -3.166 118.095 121.223 0.063 0.000 2.920 332 L HA 0.174 4.514 4.340 0.000 0.000 0.257 332 L C 1.516 178.503 176.870 0.195 0.000 1.150 332 L CA 0.424 55.309 54.840 0.075 0.000 0.959 332 L CB -0.019 42.007 42.059 -0.055 0.000 1.321 332 L HN 0.075 nan 8.230 nan 0.000 0.555 333 T N -4.654 110.006 114.554 0.176 0.000 3.257 333 T HA -0.009 4.341 4.350 0.000 0.000 0.176 333 T C 1.715 176.486 174.700 0.118 0.000 0.892 333 T CA 0.616 62.818 62.100 0.170 0.000 1.147 333 T CB -0.446 68.528 68.868 0.176 0.000 1.840 333 T HN 0.038 nan 8.240 nan 0.000 0.375 334 S N 1.655 117.417 115.700 0.103 0.000 2.399 334 S HA -0.082 4.389 4.470 0.000 0.000 0.231 334 S C 2.207 176.853 174.600 0.076 0.000 1.022 334 S CA 1.525 59.774 58.200 0.081 0.000 0.983 334 S CB -1.092 62.153 63.200 0.074 0.000 0.803 334 S HN 0.427 nan 8.310 nan 0.000 0.480 335 S N 1.367 117.114 115.700 0.079 0.000 2.345 335 S HA 0.016 4.486 4.470 0.000 0.000 0.219 335 S C 1.995 176.652 174.600 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 2.284 122.250 119.914 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 30.669 31.823 0.087 0.000 0.658 336 V HN 0.537 nan 8.190 nan 0.000 0.455 337 A N 0.364 123.228 122.820 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 1.840 53.896 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 -2.061 106.774 108.800 0.059 0.000 2.494 338 G HA2 -0.028 3.932 3.960 0.000 0.000 0.216 338 G HA3 -0.028 3.932 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 1.791 177.560 175.800 -0.052 0.000 1.089 339 F CA 0.848 58.832 58.000 -0.027 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 0.398 121.584 121.223 -0.061 0.000 2.741 340 L HA 0.126 4.466 4.340 0.000 0.000 0.237 340 L C 0.347 177.075 176.870 -0.237 0.000 1.178 340 L CA -0.064 54.658 54.840 -0.197 0.000 0.973 340 L CB -0.732 41.254 42.059 -0.121 0.000 1.255 340 L HN 0.130 nan 8.230 nan 0.000 0.498 341 N N 1.340 119.932 118.700 -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 -0.898 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 1.304 122.400 121.223 -0.212 0.000 2.369 342 L HA 0.107 4.447 4.340 0.000 0.000 0.279 342 L C 1.265 178.081 176.870 -0.090 0.000 1.108 342 L CA -0.036 54.650 54.840 -0.257 0.000 0.852 342 L CB 0.457 42.296 42.059 -0.366 0.000 1.169 342 L HN 0.102 nan 8.230 nan 0.000 0.452 343 T N -0.983 113.549 114.554 -0.036 0.000 2.913 343 T HA 0.505 4.855 4.350 0.000 0.000 0.287 343 T C 1.145 175.880 174.700 0.058 0.000 1.008 343 T CA 0.038 62.146 62.100 0.013 0.000 1.067 343 T CB 1.759 70.638 68.868 0.018 0.000 0.996 343 T HN 0.882 nan 8.240 nan 0.000 0.513 344 G N 0.964 109.796 108.800 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 -0.054 174.894 174.900 0.081 0.000 0.975 344 G CA 0.502 45.643 45.100 0.068 0.000 0.642 344 G HN 0.887 nan 8.290 nan 0.000 0.536 345 K N -1.464 118.982 120.400 0.076 0.000 2.340 345 K HA 0.703 5.023 4.320 0.000 0.000 0.244 345 K C 1.244 177.885 176.600 0.068 0.000 0.973 345 K CA 0.515 56.855 56.287 0.088 0.000 0.828 345 K CB 1.433 34.001 32.500 0.113 0.000 1.226 345 K HN 1.146 nan 8.250 nan 0.000 0.437 346 G N 0.479 109.328 108.800 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 0.072 0.000 1.069 346 G CA 0.254 45.402 45.100 0.081 0.000 0.633 346 G HN 0.471 nan 8.290 nan 0.000 0.517 347 E N -0.383 119.852 120.200 0.059 0.000 2.293 347 E HA 0.609 4.959 4.350 0.000 0.000 0.270 347 E C -0.596 176.031 176.600 0.046 0.000 0.879 347 E CA -0.909 55.523 56.400 0.053 0.000 0.756 347 E CB 2.083 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 -0.827 175.306 176.117 0.027 0.000 1.069 348 I CA -0.339 60.981 61.300 0.034 0.000 1.237 348 I CB -0.221 37.800 38.000 0.035 0.000 1.418 348 I HN 0.296 nan 8.210 nan 0.000 0.481 349 L N 4.901 126.138 121.223 0.023 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 1.827 64.937 63.100 0.017 0.000 0.760 350 P CB 0.539 32.248 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 0.350 175.266 174.900 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 1.949 120.666 118.700 0.029 0.000 2.434 352 N HA 0.432 5.172 4.740 0.000 0.000 0.266 352 N C -0.408 175.125 175.510 0.038 0.000 1.223 352 N CA -0.375 52.697 53.050 0.037 0.000 0.972 352 N CB 0.443 38.953 38.487 0.040 0.000 1.207 352 N HN 0.278 nan 8.380 nan 0.000 0.525 353 D N 0.221 120.650 120.400 0.049 0.000 2.399 353 D HA 0.088 4.728 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 54.063 54.000 0.048 0.000 0.890 353 D CB 0.566 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 2.133 124.973 122.820 0.033 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 0.026 0.000 1.383 354 A CB -0.451 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 0.053 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 0.058 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 1.517 122.787 121.223 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 44.078 42.059 0.041 0.000 1.339 356 L HN -0.008 nan 8.230 nan 0.000 0.420 357 L N 2.240 123.471 121.223 0.014 0.000 2.385 357 L HA 0.644 4.984 4.340 0.000 0.000 0.273 357 L C -1.028 175.856 176.870 0.022 0.000 0.990 357 L CA -0.878 53.947 54.840 -0.025 0.000 0.821 357 L CB 2.364 44.312 42.059 -0.187 0.000 1.279 357 L HN 0.236 nan 8.230 nan 0.000 0.412 358 V N 4.107 124.053 119.914 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 2.985 122.593 119.600 0.014 0.000 2.690 359 M HA 0.543 5.023 4.480 0.000 0.000 0.302 359 M C 0.222 176.530 176.300 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 35.120 32.600 -0.014 0.000 1.748 359 M HN 0.668 nan 8.290 nan 0.000 0.469 360 T N -2.524 112.038 114.554 0.013 0.000 2.788 360 T HA 0.292 4.642 4.350 0.000 0.000 0.287 360 T C -2.206 172.501 174.700 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 0.961 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 0.147 176.749 176.600 0.004 0.000 1.064 362 E CA -0.057 56.348 56.400 0.008 0.000 0.866 362 E CB -0.615 29.094 29.700 0.015 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 -0.552 176.331 176.870 0.021 0.000 1.312 363 L CA 0.124 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 1.243 121.755 120.500 0.019 0.000 2.439 364 R HA 0.579 4.919 4.340 0.000 0.000 0.310 364 R C -0.006 176.308 176.300 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 31.914 30.300 0.023 0.000 1.171 364 R HN 0.251 nan 8.270 nan 0.000 0.449 365 I N 3.457 124.045 120.570 0.030 0.000 2.668 365 I HA -0.089 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 61.961 61.300 0.014 0.000 1.424 365 I CB 0.665 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 4.594 124.795 120.200 0.002 0.000 2.332 366 E HA 0.171 4.521 4.350 0.000 0.000 0.202 366 E C 0.016 176.605 176.600 -0.019 0.000 0.877 366 E CA 0.508 56.908 56.400 -0.000 0.000 0.979 366 E CB 0.734 30.443 29.700 0.015 0.000 0.969 366 E HN 0.645 nan 8.360 nan 0.000 0.495 367 Q N 0.214 120.003 119.800 -0.020 0.000 2.389 367 Q HA 0.532 4.872 4.340 0.000 0.000 0.277 367 Q C -1.404 174.546 176.000 -0.085 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 2.274 122.066 119.914 -0.203 0.000 2.524 368 V HA 0.385 4.505 4.120 0.000 0.000 0.297 368 V C -1.598 174.352 176.094 -0.240 0.000 1.035 368 V CA -0.772 61.447 62.300 -0.137 0.000 0.867 368 V CB 1.015 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 2.521 122.798 120.300 -0.039 0.000 2.330 369 Y HA 0.738 5.288 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 57.472 58.100 -0.027 0.000 1.125 369 Y CB 2.024 40.474 38.460 -0.017 0.000 1.194 369 Y HN 0.697 nan 8.280 nan 0.000 0.469 370 A N 4.054 126.925 122.820 0.085 0.000 2.323 370 A HA 0.567 4.887 4.320 0.000 0.000 0.305 370 A C 0.491 178.105 177.584 0.049 0.000 1.275 370 A CA -0.946 51.118 52.037 0.046 0.000 0.804 370 A CB 0.271 19.270 19.000 -0.002 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 0.055 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 0.670 121.119 120.400 0.081 0.000 2.448 373 K HA 0.682 5.002 4.320 0.000 0.000 0.278 373 K C 0.284 176.890 176.600 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 33.171 32.500 -0.003 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 0.994 177.743 176.870 -0.201 0.000 1.108 374 L CA 0.104 54.780 54.840 -0.272 0.000 0.852 374 L CB 0.601 42.510 42.059 -0.250 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 -0.225 0.000 2.615 375 M HA 0.276 4.756 4.480 0.000 0.000 0.262 375 M C -0.102 176.112 176.300 -0.144 0.000 1.198 375 M CA 0.522 55.734 55.300 -0.147 0.000 1.165 375 M CB 0.031 32.564 32.600 -0.113 0.000 1.310 375 M HN 0.322 nan 8.290 nan 0.000 0.494 376 V N 0.945 120.748 119.914 -0.185 0.000 2.638 376 V HA 0.458 4.578 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 -1.051 61.166 62.300 -0.139 0.000 0.885 376 V CB 2.904 34.662 31.823 -0.108 0.000 0.999 376 V HN 0.150 nan 8.190 nan 0.000 0.424 377 K N 2.293 122.631 120.400 -0.104 0.000 2.378 377 K HA 0.420 4.740 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 2.617 122.998 120.400 -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 1.856 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 0.988 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 0.235 176.812 176.600 -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 -0.039 0.000 2.511 381 A HA 0.390 4.710 4.320 0.000 0.000 0.242 381 A C 1.187 178.741 177.584 -0.051 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 0.537 119.798 119.300 -0.064 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 1.959 121.836 119.914 -0.061 0.000 2.555 383 V HA 0.346 4.466 4.120 0.000 0.000 0.283 383 V C -0.453 175.605 176.094 -0.060 0.000 1.020 383 V CA -0.363 61.900 62.300 -0.062 0.000 0.883 383 V CB 0.987 32.769 31.823 -0.069 0.000 1.030 383 V HN 0.390 nan 8.190 nan 0.000 0.448 384 K N 1.763 122.131 120.400 -0.055 0.000 2.419 384 K HA 0.705 5.025 4.320 0.000 0.000 0.246 384 K C 1.149 177.711 176.600 -0.063 0.000 1.037 384 K CA -0.198 56.059 56.287 -0.050 0.000 0.982 384 K CB 1.213 33.693 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 0.525 175.346 174.900 -0.131 0.000 1.544 385 G CA 0.390 45.447 45.100 -0.072 0.000 1.044 385 G HN 0.526 nan 8.290 nan 0.000 0.537 386 T N -0.913 113.520 114.554 -0.201 0.000 2.969 386 T HA 0.248 4.598 4.350 0.000 0.000 0.250 386 T C 0.582 174.888 174.700 -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 -0.606 0.000 1.040 386 T HN 0.269 nan 8.240 nan 0.000 0.492 387 F N 1.433 121.377 119.950 -0.011 0.000 2.777 387 F HA 0.379 4.906 4.527 0.000 0.000 0.361 387 F C 0.696 176.492 175.800 -0.006 0.000 1.254 387 F CA -0.814 57.181 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 -0.049 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 0.073 0.000 0.976 388 E CB 0.000 29.717 29.700 0.028 0.000 0.812 388 E HN 0.000 nan 8.360 nan 0.000 0.440