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 1ych_1_C DATA FIRST_RESID 2 DATA SEQUENCE SQPVAITDGI YWVGAVDWNI RYFHGPAFST HRGTTYNAYL IVDDKTALVD DATA SEQUENCE TVYEPFKEEL IAKLKQIKDP VKLDYLVVNH TESDHAGAFP AIMELCPDAH DATA SEQUENCE VLCTQRAFDS LKAHYSHIDF NYTIVKTGTS VSLGKRSLTF IEAPMLHWPD DATA SEQUENCE SMFTYVPEEA LLLPNDAFGQ HIATSVRFDD QVDAGLIMDE AAKYYANILM DATA SEQUENCE PFSNLITKKL DEIQKINLAI KTIAPSHGII WRKDPGRIIE AYARWAEGQG DATA SEQUENCE KAKAVIAYDT MWLSTEKMAH ALMDGLVAGG CEVKLFKLSV SDRNDVIKEI DATA SEQUENCE LDARAVLVGS PTINNDILPV VSPLLDDLVG LRPKNKVGLA FGAYGWGGGA DATA SEQUENCE QKILEERLKA AKIELIAEPG PTVQWVPRGE DLQRCYELGR KIAARIAD 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.648 174.600 0.080 0.000 1.055 2 S CA 0.000 58.260 58.200 0.101 0.000 1.107 2 S CB 0.000 63.246 63.200 0.077 0.000 0.593 3 Q N 2.408 122.278 119.800 0.118 0.000 2.259 3 Q HA 0.542 4.882 4.340 -0.000 0.000 0.249 3 Q C -2.673 173.425 176.000 0.163 0.000 0.914 3 Q CA -2.007 53.859 55.803 0.105 0.000 0.904 3 Q CB 0.799 29.602 28.738 0.107 0.000 1.213 3 Q HN 0.337 nan 8.270 nan 0.000 0.428 4 P HA 0.220 nan 4.420 nan 0.000 0.274 4 P C -0.835 176.649 177.300 0.306 0.000 1.256 4 P CA -0.368 62.809 63.100 0.128 0.000 0.795 4 P CB 0.759 32.428 31.700 -0.051 0.000 1.038 5 V N 0.667 120.870 119.914 0.482 0.000 2.638 5 V HA 0.558 4.678 4.120 -0.000 0.000 0.306 5 V C -0.127 176.270 176.094 0.504 0.000 1.052 5 V CA -0.945 61.618 62.300 0.440 0.000 0.885 5 V CB 1.601 33.622 31.823 0.331 0.000 0.999 5 V HN 0.635 nan 8.190 nan 0.000 0.424 6 A N 4.927 128.013 122.820 0.443 0.000 2.404 6 A HA 0.565 4.885 4.320 -0.000 0.000 0.273 6 A C 0.867 178.601 177.584 0.250 0.000 1.144 6 A CA -0.115 52.108 52.037 0.310 0.000 0.806 6 A CB 0.057 19.192 19.000 0.225 0.000 1.080 6 A HN 0.845 nan 8.150 nan 0.000 0.509 7 I N 1.034 121.712 120.570 0.180 0.000 2.703 7 I HA 0.050 4.220 4.170 -0.000 0.000 0.259 7 I C 1.143 177.253 176.117 -0.012 0.000 1.151 7 I CA 1.316 62.732 61.300 0.192 0.000 1.470 7 I CB 0.184 38.312 38.000 0.214 0.000 1.112 7 I HN 0.705 nan 8.210 nan 0.000 0.437 8 T N 0.064 114.571 114.554 -0.078 0.000 2.843 8 T HA 0.098 4.448 4.350 -0.000 0.000 0.337 8 T C -1.922 172.666 174.700 -0.186 0.000 1.754 8 T CA -0.965 61.068 62.100 -0.112 0.000 1.052 8 T CB 0.971 69.778 68.868 -0.102 0.000 1.588 8 T HN 0.220 nan 8.240 nan 0.000 0.493 9 D N 1.222 121.537 120.400 -0.141 0.000 2.533 9 D HA 0.392 5.032 4.640 -0.000 0.000 0.236 9 D C 1.549 177.725 176.300 -0.206 0.000 1.137 9 D CA 1.137 55.044 54.000 -0.154 0.000 0.867 9 D CB -0.256 40.512 40.800 -0.054 0.000 1.170 9 D HN 1.326 nan 8.370 nan 0.000 0.474 10 G N 1.656 110.280 108.800 -0.294 0.000 2.205 10 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.261 10 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.261 10 G C 0.208 174.934 174.900 -0.290 0.000 0.980 10 G CA 0.246 45.241 45.100 -0.176 0.000 0.632 10 G HN 0.631 nan 8.290 nan 0.000 0.533 11 I N 0.492 120.764 120.570 -0.496 0.000 2.410 11 I HA 0.552 4.722 4.170 -0.000 0.000 0.286 11 I C -0.599 175.279 176.117 -0.398 0.000 1.009 11 I CA -0.992 60.141 61.300 -0.278 0.000 1.111 11 I CB 1.250 39.178 38.000 -0.121 0.000 1.262 11 I HN 0.022 nan 8.210 nan 0.000 0.443 12 Y N 3.756 124.161 120.300 0.175 0.000 2.536 12 Y HA 0.330 4.880 4.550 -0.000 0.000 0.347 12 Y C -0.474 175.562 175.900 0.227 0.000 1.000 12 Y CA -0.816 57.403 58.100 0.198 0.000 1.051 12 Y CB 1.761 40.289 38.460 0.113 0.000 1.259 12 Y HN 0.551 nan 8.280 nan 0.000 0.468 13 W N 3.949 125.384 121.300 0.226 0.000 2.322 13 W HA 0.511 5.170 4.660 -0.000 0.000 0.307 13 W C -0.359 176.131 176.519 -0.048 0.000 1.220 13 W CA -1.021 56.300 57.345 -0.040 0.000 1.210 13 W CB 1.095 30.516 29.460 -0.064 0.000 1.223 13 W HN 0.324 nan 8.180 nan 0.000 0.511 14 V N 5.004 124.359 119.914 -0.932 0.000 2.925 14 V HA 0.550 4.670 4.120 -0.000 0.000 0.361 14 V C 0.600 176.078 176.094 -1.027 0.000 1.361 14 V CA 0.024 61.824 62.300 -0.832 0.000 1.184 14 V CB -0.548 31.062 31.823 -0.355 0.000 1.245 14 V HN 0.678 nan 8.190 nan 0.000 0.575 15 G N 0.434 108.171 108.800 -1.772 0.000 2.510 15 G HA2 0.758 4.718 3.960 -0.000 0.000 0.280 15 G HA3 0.758 4.718 3.960 -0.000 0.000 0.280 15 G C -0.214 174.317 174.900 -0.614 0.000 1.386 15 G CA -0.203 44.338 45.100 -0.931 0.000 1.047 15 G HN 1.237 nan 8.290 nan 0.000 0.527 16 A N -1.612 121.135 122.820 -0.121 0.000 2.401 16 A HA 0.670 4.990 4.320 -0.000 0.000 0.310 16 A C -0.880 176.660 177.584 -0.074 0.000 1.075 16 A CA -0.461 51.575 52.037 -0.001 0.000 0.746 16 A CB 1.962 20.986 19.000 0.041 0.000 1.277 16 A HN 0.849 nan 8.150 nan 0.000 0.425 17 V N 1.856 121.744 119.914 -0.043 0.000 2.439 17 V HA 0.336 4.456 4.120 -0.000 0.000 0.282 17 V C -0.522 175.344 176.094 -0.381 0.000 1.039 17 V CA -0.349 61.774 62.300 -0.295 0.000 0.913 17 V CB 1.618 33.271 31.823 -0.283 0.000 0.983 17 V HN 0.872 nan 8.190 nan 0.000 0.460 18 D N 3.342 123.391 120.400 -0.584 0.000 2.479 18 D HA 0.223 4.863 4.640 -0.000 0.000 0.247 18 D C 0.407 176.587 176.300 -0.201 0.000 1.119 18 D CA -0.401 53.417 54.000 -0.303 0.000 0.922 18 D CB 0.563 41.110 40.800 -0.422 0.000 1.014 18 D HN 0.532 nan 8.370 nan 0.000 0.510 19 W N 1.891 123.211 121.300 0.033 0.000 2.388 19 W HA -0.071 4.589 4.660 -0.000 0.000 0.294 19 W C 1.716 178.258 176.519 0.038 0.000 1.212 19 W CA 0.278 57.635 57.345 0.020 0.000 1.271 19 W CB -0.022 29.462 29.460 0.040 0.000 1.126 19 W HN 0.326 nan 8.180 nan 0.000 0.535 20 N N 0.042 118.927 118.700 0.308 0.000 2.353 20 N HA 0.027 4.767 4.740 -0.000 0.000 0.185 20 N C 0.289 175.899 175.510 0.167 0.000 1.098 20 N CA 0.204 53.386 53.050 0.221 0.000 0.872 20 N CB -0.291 38.325 38.487 0.215 0.000 0.970 20 N HN 0.052 nan 8.380 nan 0.000 0.467 21 I N 1.738 122.398 120.570 0.150 0.000 2.683 21 I HA -0.089 4.081 4.170 -0.000 0.000 0.286 21 I C 1.078 177.216 176.117 0.035 0.000 1.175 21 I CA 0.386 61.761 61.300 0.126 0.000 1.429 21 I CB 0.619 38.678 38.000 0.098 0.000 1.371 21 I HN -0.108 nan 8.210 nan 0.000 0.569 22 R N 5.438 125.960 120.500 0.037 0.000 2.469 22 R HA 0.234 4.574 4.340 -0.000 0.000 0.250 22 R C -1.110 174.896 176.300 -0.491 0.000 0.909 22 R CA 0.116 56.127 56.100 -0.149 0.000 1.050 22 R CB 0.199 30.461 30.300 -0.064 0.000 1.256 22 R HN 0.574 nan 8.270 nan 0.000 0.550 23 Y N -0.628 119.732 120.300 0.100 0.000 2.396 23 Y HA 0.383 4.933 4.550 -0.000 0.000 0.332 23 Y C -0.626 175.369 175.900 0.158 0.000 1.034 23 Y CA -1.032 57.135 58.100 0.112 0.000 1.057 23 Y CB 1.810 40.324 38.460 0.090 0.000 1.220 23 Y HN -0.188 nan 8.280 nan 0.000 0.440 24 F N 1.986 121.926 119.950 -0.016 0.000 2.497 24 F HA 0.413 4.940 4.527 -0.000 0.000 0.331 24 F C 0.497 176.273 175.800 -0.040 0.000 1.060 24 F CA -0.642 57.235 58.000 -0.204 0.000 0.989 24 F CB 0.839 39.458 39.000 -0.634 0.000 1.245 24 F HN 0.735 nan 8.300 nan 0.000 0.486 25 H N 2.399 121.034 119.070 -0.725 0.000 2.604 25 H HA -0.195 4.361 4.556 -0.000 0.000 0.321 25 H C 0.817 176.065 175.328 -0.134 0.000 1.132 25 H CA 0.225 56.026 56.048 -0.411 0.000 1.129 25 H CB -1.221 28.404 29.762 -0.229 0.000 1.526 25 H HN 1.068 nan 8.280 nan 0.000 0.415 26 G N -0.158 108.650 108.800 0.013 0.000 2.602 26 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.310 26 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.310 26 G C -1.313 173.645 174.900 0.097 0.000 1.183 26 G CA 0.425 45.556 45.100 0.052 0.000 0.979 26 G HN 0.437 nan 8.290 nan 0.000 0.545 27 P HA 0.307 nan 4.420 nan 0.000 0.228 27 P C 2.138 179.519 177.300 0.134 0.000 1.166 27 P CA 2.353 65.458 63.100 0.008 0.000 0.812 27 P CB -0.229 31.434 31.700 -0.061 0.000 0.857 28 A N -0.134 122.772 122.820 0.142 0.000 1.894 28 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 28 A C 0.906 178.631 177.584 0.234 0.000 1.237 28 A CA 1.526 53.666 52.037 0.172 0.000 0.660 28 A CB -1.564 17.561 19.000 0.208 0.000 0.835 28 A HN 0.295 nan 8.150 nan 0.000 0.461 29 F N 0.096 120.113 119.950 0.113 0.000 2.493 29 F HA 0.478 5.005 4.527 -0.000 0.000 0.329 29 F C 0.422 176.205 175.800 -0.029 0.000 1.126 29 F CA -0.488 57.526 58.000 0.025 0.000 0.937 29 F CB 1.623 40.608 39.000 -0.025 0.000 1.146 29 F HN 0.149 nan 8.300 nan 0.000 0.442 30 S N 3.149 118.807 115.700 -0.070 0.000 2.489 30 S HA 0.378 4.848 4.470 -0.000 0.000 0.277 30 S C -0.245 174.237 174.600 -0.196 0.000 1.230 30 S CA -0.353 57.682 58.200 -0.274 0.000 1.053 30 S CB 0.884 63.870 63.200 -0.358 0.000 0.955 30 S HN 0.717 nan 8.310 nan 0.000 0.488 31 T N 2.050 116.474 114.554 -0.217 0.000 3.254 31 T HA 0.325 4.675 4.350 -0.000 0.000 0.385 31 T C 0.694 175.321 174.700 -0.121 0.000 1.528 31 T CA -0.752 61.260 62.100 -0.148 0.000 1.212 31 T CB -0.110 68.615 68.868 -0.239 0.000 1.145 31 T HN 0.721 nan 8.240 nan 0.000 0.631 32 H N 2.634 121.651 119.070 -0.088 0.000 2.431 32 H HA -0.055 4.501 4.556 -0.000 0.000 0.297 32 H C 1.445 176.749 175.328 -0.040 0.000 1.115 32 H CA 1.280 57.284 56.048 -0.073 0.000 1.277 32 H CB 0.148 29.887 29.762 -0.039 0.000 1.372 32 H HN 0.553 nan 8.280 nan 0.000 0.516 33 R N 0.194 120.733 120.500 0.065 0.000 2.652 33 R HA 0.327 4.667 4.340 -0.000 0.000 0.372 33 R C 0.630 176.892 176.300 -0.064 0.000 1.104 33 R CA 0.321 56.437 56.100 0.026 0.000 1.072 33 R CB 1.058 31.370 30.300 0.020 0.000 1.367 33 R HN 0.335 nan 8.270 nan 0.000 0.577 34 G N 0.670 109.414 108.800 -0.092 0.000 2.698 34 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.233 34 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.233 34 G C -0.218 174.495 174.900 -0.313 0.000 1.352 34 G CA 0.058 45.045 45.100 -0.187 0.000 0.879 34 G HN 0.266 nan 8.290 nan 0.000 0.567 35 T N -2.090 112.198 114.554 -0.443 0.000 2.648 35 T HA 0.866 5.216 4.350 -0.000 0.000 0.304 35 T C -0.201 174.095 174.700 -0.673 0.000 1.312 35 T CA 1.269 63.066 62.100 -0.506 0.000 1.023 35 T CB 1.268 69.792 68.868 -0.573 0.000 1.612 35 T HN 2.364 nan 8.240 nan 0.000 0.487 36 T N -0.047 114.123 114.554 -0.641 0.000 2.883 36 T HA 0.734 5.084 4.350 -0.000 0.000 0.296 36 T C -1.984 172.336 174.700 -0.634 0.000 1.117 36 T CA -0.621 61.082 62.100 -0.662 0.000 1.006 36 T CB 1.349 70.011 68.868 -0.343 0.000 1.191 36 T HN 0.472 nan 8.240 nan 0.000 0.508 37 Y N 1.036 121.303 120.300 -0.054 0.000 2.447 37 Y HA 0.483 5.033 4.550 -0.000 0.000 0.325 37 Y C 0.080 175.969 175.900 -0.018 0.000 0.976 37 Y CA -1.513 56.584 58.100 -0.007 0.000 1.280 37 Y CB 0.761 39.218 38.460 -0.005 0.000 1.104 37 Y HN 0.555 nan 8.280 nan 0.000 0.486 38 N N 2.514 121.269 118.700 0.091 0.000 2.499 38 N HA 0.669 5.409 4.740 -0.000 0.000 0.281 38 N C -0.604 174.783 175.510 -0.205 0.000 1.098 38 N CA -0.241 52.801 53.050 -0.013 0.000 0.979 38 N CB 1.718 40.264 38.487 0.097 0.000 1.121 38 N HN 0.682 nan 8.380 nan 0.000 0.466 39 A N 2.107 124.597 122.820 -0.549 0.000 2.486 39 A HA 0.674 4.994 4.320 -0.000 0.000 0.300 39 A C -1.711 175.453 177.584 -0.699 0.000 1.048 39 A CA -0.630 51.167 52.037 -0.400 0.000 0.696 39 A CB 0.932 19.793 19.000 -0.231 0.000 1.278 39 A HN 0.570 nan 8.150 nan 0.000 0.405 40 Y N 0.699 121.000 120.300 0.002 0.000 2.409 40 Y HA 0.618 5.168 4.550 -0.000 0.000 0.343 40 Y C -0.327 175.610 175.900 0.062 0.000 0.973 40 Y CA -0.824 57.302 58.100 0.043 0.000 1.064 40 Y CB 2.177 40.680 38.460 0.072 0.000 1.207 40 Y HN 0.586 nan 8.280 nan 0.000 0.452 41 L N 4.975 126.330 121.223 0.219 0.000 2.294 41 L HA 0.587 4.927 4.340 -0.000 0.000 0.283 41 L C -1.204 175.796 176.870 0.217 0.000 1.015 41 L CA -0.400 54.559 54.840 0.198 0.000 0.831 41 L CB 0.323 42.493 42.059 0.185 0.000 1.217 41 L HN 0.525 nan 8.230 nan 0.000 0.420 42 I N 6.041 126.711 120.570 0.166 0.000 2.307 42 I HA 0.316 4.486 4.170 -0.000 0.000 0.289 42 I C -0.406 175.784 176.117 0.121 0.000 1.021 42 I CA -0.776 60.593 61.300 0.114 0.000 1.224 42 I CB 1.364 39.412 38.000 0.079 0.000 1.376 42 I HN 0.228 nan 8.210 nan 0.000 0.470 43 V N 5.979 125.964 119.914 0.119 0.000 2.465 43 V HA 0.452 4.572 4.120 -0.000 0.000 0.279 43 V C -0.011 176.129 176.094 0.077 0.000 1.045 43 V CA -0.017 62.355 62.300 0.121 0.000 0.938 43 V CB 1.360 33.293 31.823 0.183 0.000 0.986 43 V HN 0.764 nan 8.190 nan 0.000 0.467 44 D N 1.398 121.842 120.400 0.073 0.000 2.992 44 D HA 0.104 4.744 4.640 -0.000 0.000 0.349 44 D C 0.242 176.574 176.300 0.053 0.000 1.393 44 D CA -0.476 53.557 54.000 0.055 0.000 0.887 44 D CB 1.739 42.571 40.800 0.055 0.000 1.447 44 D HN 0.406 nan 8.370 nan 0.000 0.524 45 D N 0.107 120.534 120.400 0.046 0.000 2.158 45 D HA -0.097 4.543 4.640 -0.000 0.000 0.197 45 D C 0.076 176.402 176.300 0.043 0.000 0.995 45 D CA 1.478 55.501 54.000 0.039 0.000 0.846 45 D CB 0.293 41.114 40.800 0.035 0.000 0.941 45 D HN 0.122 nan 8.370 nan 0.000 0.456 46 K N -0.006 120.435 120.400 0.067 0.000 2.324 46 K HA 0.334 4.654 4.320 -0.000 0.000 0.253 46 K C -0.329 176.332 176.600 0.102 0.000 0.932 46 K CA -0.491 55.837 56.287 0.068 0.000 0.799 46 K CB 2.410 34.973 32.500 0.104 0.000 1.154 46 K HN -0.080 nan 8.250 nan 0.000 0.425 47 T N -1.106 113.495 114.554 0.078 0.000 2.824 47 T HA 0.726 5.076 4.350 -0.000 0.000 0.280 47 T C -0.388 174.400 174.700 0.148 0.000 0.995 47 T CA -0.814 61.351 62.100 0.109 0.000 1.009 47 T CB 1.594 70.513 68.868 0.085 0.000 0.955 47 T HN 0.559 nan 8.240 nan 0.000 0.452 48 A N 3.064 125.999 122.820 0.193 0.000 2.365 48 A HA 0.764 5.084 4.320 -0.000 0.000 0.318 48 A C -0.939 176.759 177.584 0.190 0.000 1.091 48 A CA -0.945 51.239 52.037 0.244 0.000 0.763 48 A CB 1.371 20.553 19.000 0.304 0.000 1.248 48 A HN 0.943 nan 8.150 nan 0.000 0.442 49 L N 3.063 124.398 121.223 0.186 0.000 2.287 49 L HA 0.626 4.966 4.340 -0.000 0.000 0.287 49 L C -0.878 176.100 176.870 0.180 0.000 1.022 49 L CA -0.244 54.688 54.840 0.153 0.000 0.814 49 L CB 1.599 43.722 42.059 0.107 0.000 1.217 49 L HN 0.388 nan 8.230 nan 0.000 0.420 50 V N 5.620 125.650 119.914 0.193 0.000 2.364 50 V HA 0.433 4.553 4.120 -0.000 0.000 0.272 50 V C -0.498 175.706 176.094 0.182 0.000 1.036 50 V CA -0.546 61.883 62.300 0.215 0.000 0.880 50 V CB 0.459 32.431 31.823 0.248 0.000 0.991 50 V HN 0.929 nan 8.190 nan 0.000 0.460 51 D N 2.235 122.729 120.400 0.156 0.000 10.957 51 D HA -0.152 4.488 4.640 -0.000 0.000 0.361 51 D C 0.549 176.906 176.300 0.096 0.000 3.111 51 D CA 1.275 55.348 54.000 0.121 0.000 2.605 51 D CB 0.089 40.941 40.800 0.087 0.000 1.159 51 D HN 0.831 nan 8.370 nan 0.000 0.941 52 T N -2.885 111.731 114.554 0.103 0.000 2.624 52 T HA 0.738 5.088 4.350 -0.000 0.000 0.223 52 T C 0.309 175.061 174.700 0.086 0.000 0.992 52 T CA -0.034 62.111 62.100 0.074 0.000 1.111 52 T CB 0.889 69.802 68.868 0.075 0.000 2.611 52 T HN 0.458 nan 8.240 nan 0.000 0.489 53 V N -0.267 119.696 119.914 0.082 0.000 3.216 53 V HA 0.454 4.574 4.120 -0.000 0.000 0.302 53 V C -1.660 174.467 176.094 0.055 0.000 1.286 53 V CA -1.270 61.084 62.300 0.091 0.000 1.048 53 V CB 2.163 34.041 31.823 0.091 0.000 1.081 53 V HN 0.827 nan 8.190 nan 0.000 0.442 54 Y N 2.125 122.255 120.300 -0.283 0.000 2.721 54 Y HA 0.063 4.613 4.550 -0.000 0.000 0.329 54 Y C 1.583 177.485 175.900 0.004 0.000 1.211 54 Y CA 0.526 58.450 58.100 -0.295 0.000 1.512 54 Y CB 0.538 38.541 38.460 -0.761 0.000 1.249 54 Y HN 0.866 nan 8.280 nan 0.000 0.549 55 E N 6.184 126.288 120.200 -0.159 0.000 2.136 55 E HA -0.230 4.120 4.350 -0.000 0.000 0.208 55 E C -0.936 175.502 176.600 -0.270 0.000 1.035 55 E CA 2.244 58.528 56.400 -0.193 0.000 0.838 55 E CB -1.026 28.591 29.700 -0.138 0.000 0.748 55 E HN 0.656 nan 8.360 nan 0.000 0.459 56 P HA -0.083 nan 4.420 nan 0.000 0.231 56 P C 0.250 177.272 177.300 -0.464 0.000 1.158 56 P CA 0.958 63.779 63.100 -0.465 0.000 0.763 56 P CB -0.234 31.112 31.700 -0.590 0.000 0.805 57 F N -0.876 119.009 119.950 -0.109 0.000 2.698 57 F HA 0.200 4.727 4.527 -0.000 0.000 0.304 57 F C 1.844 177.634 175.800 -0.016 0.000 1.108 57 F CA -0.448 57.556 58.000 0.007 0.000 1.263 57 F CB -0.051 39.030 39.000 0.136 0.000 1.013 57 F HN -0.138 nan 8.300 nan 0.000 0.532 58 K N 0.148 120.583 120.400 0.057 0.000 2.103 58 K HA -0.209 4.111 4.320 -0.000 0.000 0.207 58 K C 1.104 177.709 176.600 0.009 0.000 1.048 58 K CA 2.042 58.341 56.287 0.021 0.000 0.930 58 K CB -0.295 32.191 32.500 -0.024 0.000 0.716 58 K HN 0.170 nan 8.250 nan 0.000 0.444 59 E N 1.088 121.285 120.200 -0.004 0.000 2.153 59 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 59 E C 2.022 178.628 176.600 0.011 0.000 0.988 59 E CA 1.139 57.534 56.400 -0.008 0.000 0.811 59 E CB -0.015 29.672 29.700 -0.022 0.000 0.746 59 E HN 0.340 nan 8.360 nan 0.000 0.466 60 E N 0.135 120.368 120.200 0.055 0.000 2.106 60 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 60 E C 2.044 178.636 176.600 -0.013 0.000 0.984 60 E CA 0.428 56.863 56.400 0.059 0.000 0.806 60 E CB -0.189 29.607 29.700 0.159 0.000 0.750 60 E HN 0.195 nan 8.360 nan 0.000 0.458 61 L N 1.094 122.307 121.223 -0.017 0.000 1.976 61 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 61 L C 2.260 179.085 176.870 -0.075 0.000 1.071 61 L CA 1.561 56.353 54.840 -0.079 0.000 0.746 61 L CB -0.687 41.341 42.059 -0.052 0.000 0.890 61 L HN 0.039 nan 8.230 nan 0.000 0.432 62 I N -0.057 120.485 120.570 -0.048 0.000 2.194 62 I HA -0.351 3.819 4.170 -0.000 0.000 0.246 62 I C 2.616 178.705 176.117 -0.047 0.000 1.093 62 I CA 1.367 62.640 61.300 -0.046 0.000 1.355 62 I CB -0.730 37.247 38.000 -0.038 0.000 1.046 62 I HN 0.437 nan 8.210 nan 0.000 0.413 63 A N 0.603 123.400 122.820 -0.039 0.000 1.902 63 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 63 A C 2.327 179.879 177.584 -0.052 0.000 1.181 63 A CA 1.659 53.675 52.037 -0.034 0.000 0.623 63 A CB -0.400 18.591 19.000 -0.015 0.000 0.818 63 A HN 0.354 nan 8.150 nan 0.000 0.443 64 K N -0.623 119.731 120.400 -0.077 0.000 2.167 64 K HA 0.123 4.443 4.320 -0.000 0.000 0.203 64 K C 1.830 178.359 176.600 -0.119 0.000 1.052 64 K CA 0.737 56.959 56.287 -0.108 0.000 0.956 64 K CB -0.256 32.141 32.500 -0.172 0.000 0.735 64 K HN 0.450 nan 8.250 nan 0.000 0.451 65 L N 1.193 122.355 121.223 -0.102 0.000 2.017 65 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 65 L C 2.356 179.179 176.870 -0.079 0.000 1.073 65 L CA 1.396 56.185 54.840 -0.085 0.000 0.745 65 L CB -0.318 41.704 42.059 -0.060 0.000 0.894 65 L HN 0.106 nan 8.230 nan 0.000 0.432 66 K N -0.263 120.098 120.400 -0.064 0.000 2.211 66 K HA -0.238 4.082 4.320 -0.000 0.000 0.204 66 K C 2.064 178.626 176.600 -0.063 0.000 1.047 66 K CA 1.332 57.586 56.287 -0.054 0.000 0.935 66 K CB -0.038 32.437 32.500 -0.041 0.000 0.728 66 K HN 0.380 nan 8.250 nan 0.000 0.452 67 Q N -0.171 119.581 119.800 -0.081 0.000 2.435 67 Q HA -0.014 4.326 4.340 -0.000 0.000 0.207 67 Q C 1.572 177.492 176.000 -0.133 0.000 0.956 67 Q CA 0.424 56.173 55.803 -0.090 0.000 0.917 67 Q CB 0.346 29.033 28.738 -0.085 0.000 0.997 67 Q HN 0.248 nan 8.270 nan 0.000 0.497 68 I N -0.279 120.192 120.570 -0.165 0.000 2.628 68 I HA 0.037 4.207 4.170 -0.000 0.000 0.255 68 I C 0.419 176.474 176.117 -0.102 0.000 1.119 68 I CA 0.819 61.989 61.300 -0.217 0.000 1.448 68 I CB 0.174 38.008 38.000 -0.278 0.000 1.133 68 I HN -0.073 nan 8.210 nan 0.000 0.438 69 K N 1.364 121.723 120.400 -0.067 0.000 2.606 69 K HA 0.217 4.537 4.320 -0.000 0.000 0.259 69 K C -1.734 174.847 176.600 -0.031 0.000 1.001 69 K CA -0.220 56.047 56.287 -0.034 0.000 0.881 69 K CB 1.085 33.576 32.500 -0.014 0.000 1.288 69 K HN -0.140 nan 8.250 nan 0.000 0.452 70 D N 4.598 124.982 120.400 -0.026 0.000 2.381 70 D HA 0.433 5.073 4.640 -0.000 0.000 0.235 70 D C -1.917 174.373 176.300 -0.017 0.000 1.068 70 D CA -1.530 52.456 54.000 -0.023 0.000 0.832 70 D CB 1.073 41.859 40.800 -0.024 0.000 1.101 70 D HN 0.347 nan 8.370 nan 0.000 0.515 71 P HA 0.001 nan 4.420 nan 0.000 0.260 71 P C -0.425 176.865 177.300 -0.017 0.000 1.172 71 P CA -0.161 62.929 63.100 -0.017 0.000 0.760 71 P CB 0.439 32.130 31.700 -0.014 0.000 0.773 72 V N 4.984 124.886 119.914 -0.021 0.000 2.493 72 V HA -0.059 4.061 4.120 -0.000 0.000 0.292 72 V C 1.687 177.772 176.094 -0.014 0.000 1.016 72 V CA 0.435 62.723 62.300 -0.019 0.000 1.097 72 V CB 0.735 32.543 31.823 -0.025 0.000 0.947 72 V HN 0.581 nan 8.190 nan 0.000 0.479 73 K N 4.309 124.705 120.400 -0.007 0.000 1.992 73 K HA 0.058 4.378 4.320 -0.000 0.000 0.210 73 K C 0.345 176.940 176.600 -0.009 0.000 1.036 73 K CA 0.493 56.776 56.287 -0.007 0.000 0.946 73 K CB -0.383 32.118 32.500 0.001 0.000 0.742 73 K HN 0.396 nan 8.250 nan 0.000 0.442 74 L N 2.649 123.875 121.223 0.005 0.000 3.181 74 L HA -0.200 4.140 4.340 -0.000 0.000 0.603 74 L C 0.332 177.182 176.870 -0.034 0.000 1.006 74 L CA 0.681 55.526 54.840 0.009 0.000 1.280 74 L CB -0.811 41.256 42.059 0.013 0.000 1.439 74 L HN 0.429 nan 8.230 nan 0.000 0.722 75 D N 1.756 122.104 120.400 -0.086 0.000 2.262 75 D HA 0.055 4.695 4.640 -0.000 0.000 0.212 75 D C 0.136 176.162 176.300 -0.456 0.000 0.964 75 D CA 1.146 54.969 54.000 -0.295 0.000 0.875 75 D CB 0.247 40.803 40.800 -0.405 0.000 0.996 75 D HN 0.439 nan 8.370 nan 0.000 0.497 76 Y N -0.055 120.335 120.300 0.150 0.000 2.499 76 Y HA 0.518 5.068 4.550 -0.000 0.000 0.347 76 Y C -0.278 175.725 175.900 0.172 0.000 0.987 76 Y CA -0.886 57.332 58.100 0.197 0.000 1.044 76 Y CB 2.267 40.852 38.460 0.207 0.000 1.245 76 Y HN -0.262 nan 8.280 nan 0.000 0.461 77 L N 3.407 124.849 121.223 0.365 0.000 2.415 77 L HA 0.586 4.926 4.340 -0.000 0.000 0.268 77 L C -1.498 175.534 176.870 0.269 0.000 0.984 77 L CA -0.833 54.166 54.840 0.265 0.000 0.853 77 L CB 0.862 43.045 42.059 0.207 0.000 1.215 77 L HN 0.449 nan 8.230 nan 0.000 0.419 78 V N 5.490 125.559 119.914 0.258 0.000 2.488 78 V HA 0.176 4.296 4.120 -0.000 0.000 0.277 78 V C 0.124 176.329 176.094 0.185 0.000 1.046 78 V CA -0.203 62.242 62.300 0.242 0.000 0.986 78 V CB 1.562 33.569 31.823 0.307 0.000 0.989 78 V HN 0.462 nan 8.190 nan 0.000 0.475 79 V N 5.673 125.669 119.914 0.137 0.000 2.266 79 V HA 0.228 4.348 4.120 -0.000 0.000 0.271 79 V C 0.981 177.147 176.094 0.120 0.000 1.032 79 V CA -0.346 62.010 62.300 0.094 0.000 0.806 79 V CB 0.521 32.341 31.823 -0.005 0.000 1.052 79 V HN 0.910 nan 8.190 nan 0.000 0.449 80 N N 1.955 120.756 118.700 0.168 0.000 2.244 80 N HA -0.085 4.655 4.740 -0.000 0.000 0.183 80 N C 0.395 176.056 175.510 0.252 0.000 1.016 80 N CA 0.884 54.059 53.050 0.208 0.000 0.866 80 N CB 0.148 38.764 38.487 0.215 0.000 0.980 80 N HN 0.720 nan 8.380 nan 0.000 0.430 81 H N -1.746 117.382 119.070 0.097 0.000 3.038 81 H HA 0.175 4.731 4.556 -0.000 0.000 0.362 81 H C -0.530 174.856 175.328 0.096 0.000 1.167 81 H CA -0.871 55.242 56.048 0.107 0.000 1.197 81 H CB 1.148 30.973 29.762 0.106 0.000 1.840 81 H HN -0.078 nan 8.280 nan 0.000 0.540 82 T N 0.491 115.011 114.554 -0.058 0.000 3.176 82 T HA 0.206 4.556 4.350 -0.000 0.000 0.263 82 T C 0.719 175.223 174.700 -0.326 0.000 1.021 82 T CA -0.370 61.643 62.100 -0.144 0.000 0.905 82 T CB 0.000 68.856 68.868 -0.021 0.000 1.057 82 T HN 0.575 nan 8.240 nan 0.000 0.558 83 E N 1.064 120.741 120.200 -0.870 0.000 2.470 83 E HA 0.120 4.470 4.350 -0.000 0.000 0.258 83 E C 1.182 177.529 176.600 -0.421 0.000 1.295 83 E CA 0.041 55.938 56.400 -0.839 0.000 1.032 83 E CB 0.434 29.447 29.700 -1.145 0.000 0.980 83 E HN 0.196 nan 8.360 nan 0.000 0.500 84 S N -0.078 115.449 115.700 -0.287 0.000 2.470 84 S HA -0.080 4.390 4.470 -0.000 0.000 0.225 84 S C 1.029 175.560 174.600 -0.115 0.000 1.006 84 S CA 0.949 59.075 58.200 -0.123 0.000 0.934 84 S CB -0.097 63.097 63.200 -0.010 0.000 0.778 84 S HN 0.584 nan 8.310 nan 0.000 0.517 85 D N -0.323 119.884 120.400 -0.323 0.000 2.348 85 D HA -0.101 4.539 4.640 -0.000 0.000 0.216 85 D C 0.982 176.965 176.300 -0.529 0.000 0.970 85 D CA 0.840 54.560 54.000 -0.467 0.000 0.889 85 D CB -0.393 40.267 40.800 -0.234 0.000 0.912 85 D HN 0.539 nan 8.370 nan 0.000 0.524 86 H N -0.289 118.761 119.070 -0.034 0.000 3.091 86 H HA 0.450 5.006 4.556 -0.000 0.000 0.249 86 H C 1.285 176.604 175.328 -0.014 0.000 0.985 86 H CA 0.599 56.639 56.048 -0.014 0.000 1.177 86 H CB 0.633 30.398 29.762 0.005 0.000 1.456 86 H HN 0.262 nan 8.280 nan 0.000 0.467 87 A N 0.745 123.591 122.820 0.045 0.000 2.430 87 A HA 0.342 4.662 4.320 -0.000 0.000 0.243 87 A C 2.255 179.887 177.584 0.080 0.000 1.254 87 A CA 0.581 52.636 52.037 0.029 0.000 0.914 87 A CB -0.293 18.682 19.000 -0.041 0.000 0.998 87 A HN 0.316 nan 8.150 nan 0.000 0.515 88 G N -0.118 108.740 108.800 0.097 0.000 2.448 88 G HA2 0.093 4.053 3.960 -0.000 0.000 0.219 88 G HA3 0.093 4.053 3.960 -0.000 0.000 0.219 88 G C 1.214 176.144 174.900 0.050 0.000 1.127 88 G CA 1.023 46.201 45.100 0.131 0.000 0.766 88 G HN 0.756 nan 8.290 nan 0.000 0.552 89 A N -0.305 122.532 122.820 0.029 0.000 2.379 89 A HA 0.473 4.793 4.320 -0.000 0.000 0.236 89 A C 1.544 179.105 177.584 -0.038 0.000 1.272 89 A CA -0.244 51.788 52.037 -0.010 0.000 0.886 89 A CB -0.319 18.683 19.000 0.005 0.000 0.962 89 A HN 0.273 nan 8.150 nan 0.000 0.504 90 F N 2.023 121.815 119.950 -0.263 0.000 2.069 90 F HA -0.073 4.454 4.527 -0.000 0.000 0.298 90 F C -0.810 174.773 175.800 -0.360 0.000 1.113 90 F CA 1.946 59.727 58.000 -0.364 0.000 1.214 90 F CB -1.070 37.574 39.000 -0.594 0.000 0.978 90 F HN 0.178 nan 8.300 nan 0.000 0.474 91 P HA -0.197 nan 4.420 nan 0.000 0.215 91 P C 1.620 178.756 177.300 -0.274 0.000 1.157 91 P CA 2.629 65.508 63.100 -0.368 0.000 0.868 91 P CB -0.359 31.235 31.700 -0.177 0.000 0.788 92 A N -0.693 122.018 122.820 -0.182 0.000 1.902 92 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 92 A C 2.143 179.639 177.584 -0.145 0.000 1.181 92 A CA 1.462 53.420 52.037 -0.131 0.000 0.623 92 A CB -1.492 17.457 19.000 -0.086 0.000 0.818 92 A HN 0.042 nan 8.150 nan 0.000 0.443 93 I N -1.350 119.117 120.570 -0.171 0.000 2.202 93 I HA -0.174 3.996 4.170 -0.000 0.000 0.242 93 I C 2.454 178.449 176.117 -0.204 0.000 1.091 93 I CA 1.510 62.719 61.300 -0.151 0.000 1.368 93 I CB -1.044 36.889 38.000 -0.111 0.000 1.058 93 I HN 0.268 nan 8.210 nan 0.000 0.410 94 M N 0.570 119.951 119.600 -0.365 0.000 2.279 94 M HA -0.197 4.283 4.480 -0.000 0.000 0.264 94 M C 2.096 178.269 176.300 -0.212 0.000 1.062 94 M CA 1.472 56.546 55.300 -0.377 0.000 1.099 94 M CB -0.747 31.418 32.600 -0.726 0.000 1.394 94 M HN 0.248 nan 8.290 nan 0.000 0.426 95 E N -0.780 119.307 120.200 -0.187 0.000 2.158 95 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 95 E C 1.921 178.472 176.600 -0.081 0.000 0.982 95 E CA 0.635 56.968 56.400 -0.112 0.000 0.823 95 E CB -0.046 29.595 29.700 -0.098 0.000 0.766 95 E HN 0.519 nan 8.360 nan 0.000 0.468 96 L N 0.070 121.241 121.223 -0.087 0.000 2.418 96 L HA 0.091 4.431 4.340 -0.000 0.000 0.218 96 L C -0.064 176.775 176.870 -0.051 0.000 1.125 96 L CA 0.543 55.346 54.840 -0.062 0.000 0.835 96 L CB 0.486 42.508 42.059 -0.061 0.000 0.953 96 L HN 0.227 nan 8.230 nan 0.000 0.454 97 C N -0.202 119.063 119.300 -0.059 0.000 3.432 97 C HA 0.264 4.724 4.460 -0.000 0.000 0.242 97 C C -1.410 173.557 174.990 -0.037 0.000 1.152 97 C CA -0.757 58.237 59.018 -0.040 0.000 1.242 97 C CB 0.476 28.195 27.740 -0.034 0.000 1.802 97 C HN 0.166 nan 8.230 nan 0.000 0.577 98 P HA -0.114 nan 4.420 nan 0.000 0.221 98 P C 0.962 178.281 177.300 0.033 0.000 1.145 98 P CA 1.587 64.684 63.100 -0.005 0.000 0.795 98 P CB 0.227 31.928 31.700 0.002 0.000 0.775 99 D N -0.971 119.444 120.400 0.026 0.000 2.348 99 D HA 0.071 4.711 4.640 -0.000 0.000 0.211 99 D C 0.900 177.239 176.300 0.065 0.000 0.998 99 D CA 0.200 54.228 54.000 0.046 0.000 0.873 99 D CB -0.421 40.392 40.800 0.022 0.000 0.925 99 D HN 0.073 nan 8.370 nan 0.000 0.524 100 A N 1.241 124.090 122.820 0.049 0.000 2.565 100 A HA -0.092 4.228 4.320 -0.000 0.000 0.237 100 A C 0.258 177.944 177.584 0.170 0.000 1.053 100 A CA 0.335 52.414 52.037 0.070 0.000 0.755 100 A CB -0.157 18.873 19.000 0.049 0.000 0.980 100 A HN 0.224 nan 8.150 nan 0.000 0.506 101 H N 2.614 121.751 119.070 0.111 0.000 2.652 101 H HA 0.361 4.917 4.556 -0.000 0.000 0.298 101 H C -0.717 174.852 175.328 0.402 0.000 1.076 101 H CA -0.190 56.017 56.048 0.266 0.000 1.360 101 H CB 0.877 30.800 29.762 0.269 0.000 1.421 101 H HN 0.369 nan 8.280 nan 0.000 0.464 102 V N 7.727 127.748 119.914 0.179 0.000 2.461 102 V HA 0.110 4.230 4.120 -0.000 0.000 0.275 102 V C 0.487 176.731 176.094 0.251 0.000 1.047 102 V CA -0.389 62.090 62.300 0.299 0.000 0.955 102 V CB 1.125 33.211 31.823 0.438 0.000 0.988 102 V HN 0.562 nan 8.190 nan 0.000 0.471 103 L N 6.423 127.777 121.223 0.219 0.000 2.294 103 L HA 0.690 5.030 4.340 -0.000 0.000 0.283 103 L C -0.173 176.668 176.870 -0.049 0.000 1.015 103 L CA -0.230 54.647 54.840 0.061 0.000 0.831 103 L CB 1.178 43.243 42.059 0.009 0.000 1.217 103 L HN 0.962 nan 8.230 nan 0.000 0.420 104 C N -0.270 118.997 119.300 -0.055 0.000 3.314 104 C HA 0.781 5.241 4.460 -0.000 0.000 0.344 104 C C 0.538 175.506 174.990 -0.037 0.000 1.461 104 C CA -0.612 58.383 59.018 -0.039 0.000 1.249 104 C CB 1.493 29.274 27.740 0.068 0.000 1.632 104 C HN 0.781 nan 8.230 nan 0.000 0.452 105 T N -1.223 113.336 114.554 0.008 0.000 2.788 105 T HA 0.371 4.721 4.350 -0.000 0.000 0.280 105 T C 0.778 175.523 174.700 0.075 0.000 0.984 105 T CA 0.807 62.919 62.100 0.020 0.000 0.972 105 T CB 1.004 69.888 68.868 0.027 0.000 1.039 105 T HN 1.034 nan 8.240 nan 0.000 0.530 106 Q N 0.224 120.063 119.800 0.065 0.000 2.016 106 Q HA -0.065 4.275 4.340 -0.000 0.000 0.200 106 Q C 2.363 178.439 176.000 0.126 0.000 0.978 106 Q CA 1.562 57.429 55.803 0.106 0.000 0.833 106 Q CB -0.217 28.561 28.738 0.066 0.000 0.895 106 Q HN 0.576 nan 8.270 nan 0.000 0.427 107 R N 0.025 120.566 120.500 0.068 0.000 2.120 107 R HA -0.020 4.320 4.340 -0.000 0.000 0.234 107 R C 2.083 178.414 176.300 0.052 0.000 1.123 107 R CA 1.143 57.267 56.100 0.039 0.000 0.975 107 R CB -0.995 29.310 30.300 0.008 0.000 0.866 107 R HN 0.442 nan 8.270 nan 0.000 0.446 108 A N 0.502 123.373 122.820 0.085 0.000 1.877 108 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 108 A C 2.023 179.647 177.584 0.066 0.000 1.186 108 A CA 1.171 53.260 52.037 0.087 0.000 0.620 108 A CB -0.722 18.335 19.000 0.095 0.000 0.822 108 A HN 0.307 nan 8.150 nan 0.000 0.443 109 F N 1.438 121.372 119.950 -0.027 0.000 2.161 109 F HA -0.194 4.333 4.527 -0.000 0.000 0.300 109 F C 1.757 177.538 175.800 -0.031 0.000 1.089 109 F CA 2.017 59.988 58.000 -0.049 0.000 1.282 109 F CB -0.194 38.729 39.000 -0.128 0.000 1.010 109 F HN 0.262 nan 8.300 nan 0.000 0.485 110 D N -0.707 119.610 120.400 -0.139 0.000 2.117 110 D HA -0.179 4.461 4.640 -0.000 0.000 0.198 110 D C 2.511 178.699 176.300 -0.186 0.000 0.982 110 D CA 1.569 55.448 54.000 -0.202 0.000 0.828 110 D CB -0.608 40.150 40.800 -0.070 0.000 0.967 110 D HN 0.359 nan 8.370 nan 0.000 0.464 111 S N 0.160 115.806 115.700 -0.090 0.000 2.368 111 S HA -0.133 4.337 4.470 -0.000 0.000 0.225 111 S C 1.954 176.583 174.600 0.049 0.000 1.030 111 S CA 0.457 58.663 58.200 0.009 0.000 0.999 111 S CB -0.213 63.045 63.200 0.097 0.000 0.844 111 S HN 0.024 nan 8.310 nan 0.000 0.459 112 L N 1.830 123.019 121.223 -0.056 0.000 2.079 112 L HA 0.027 4.367 4.340 -0.000 0.000 0.210 112 L C 2.393 179.260 176.870 -0.004 0.000 1.081 112 L CA 1.817 56.620 54.840 -0.063 0.000 0.752 112 L CB -0.740 41.182 42.059 -0.228 0.000 0.896 112 L HN 0.312 nan 8.230 nan 0.000 0.433 113 K N -1.555 118.741 120.400 -0.173 0.000 2.217 113 K HA -0.008 4.312 4.320 -0.000 0.000 0.202 113 K C 1.995 178.519 176.600 -0.126 0.000 1.051 113 K CA 0.927 57.131 56.287 -0.140 0.000 0.952 113 K CB -0.041 32.266 32.500 -0.320 0.000 0.736 113 K HN 0.346 nan 8.250 nan 0.000 0.453 114 A N 0.714 123.425 122.820 -0.181 0.000 1.855 114 A HA -0.130 4.190 4.320 -0.000 0.000 0.213 114 A C 1.558 178.943 177.584 -0.333 0.000 1.195 114 A CA 1.204 53.087 52.037 -0.257 0.000 0.610 114 A CB -0.668 18.139 19.000 -0.321 0.000 0.837 114 A HN 0.280 nan 8.150 nan 0.000 0.444 115 H N -3.086 115.760 119.070 -0.373 0.000 2.546 115 H HA 0.006 4.562 4.556 -0.000 0.000 0.277 115 H C 0.905 175.632 175.328 -1.001 0.000 1.004 115 H CA 1.880 57.512 56.048 -0.693 0.000 1.231 115 H CB 0.048 29.267 29.762 -0.904 0.000 1.382 115 H HN 0.669 nan 8.280 nan 0.000 0.580 116 Y N -1.723 118.624 120.300 0.079 0.000 2.728 116 Y HA 0.059 4.609 4.550 -0.000 0.000 0.267 116 Y C 1.495 177.422 175.900 0.045 0.000 1.169 116 Y CA 0.400 58.558 58.100 0.096 0.000 1.168 116 Y CB 0.015 38.599 38.460 0.207 0.000 1.370 116 Y HN 0.138 nan 8.280 nan 0.000 0.482 117 S N 0.784 116.570 115.700 0.143 0.000 2.743 117 S HA -0.469 4.001 4.470 -0.000 0.000 0.629 117 S C 0.678 175.390 174.600 0.186 0.000 3.251 117 S CA 1.377 59.618 58.200 0.068 0.000 3.727 117 S CB -1.380 61.736 63.200 -0.140 0.000 0.334 117 S HN 0.735 nan 8.310 nan 0.000 1.636 118 H N -0.702 118.441 119.070 0.122 0.000 3.362 118 H HA -0.208 4.348 4.556 -0.000 0.000 0.279 118 H C 0.205 175.613 175.328 0.133 0.000 1.018 118 H CA 1.203 57.318 56.048 0.111 0.000 1.210 118 H CB -1.146 28.672 29.762 0.093 0.000 1.312 118 H HN 0.490 nan 8.280 nan 0.000 0.323 119 I N 1.736 122.490 120.570 0.306 0.000 2.439 119 I HA 0.154 4.324 4.170 -0.000 0.000 0.285 119 I C -0.361 176.001 176.117 0.408 0.000 1.021 119 I CA -0.539 60.925 61.300 0.274 0.000 1.091 119 I CB 1.674 39.803 38.000 0.216 0.000 1.242 119 I HN 0.031 nan 8.210 nan 0.000 0.439 120 D N 7.051 127.637 120.400 0.310 0.000 2.193 120 D HA 0.663 5.303 4.640 -0.000 0.000 0.249 120 D C -0.807 175.724 176.300 0.386 0.000 1.034 120 D CA 0.280 54.441 54.000 0.268 0.000 0.902 120 D CB 2.312 43.191 40.800 0.132 0.000 1.182 120 D HN 0.287 nan 8.370 nan 0.000 0.436 121 F N -1.735 118.336 119.950 0.202 0.000 2.719 121 F HA 0.346 4.873 4.527 -0.000 0.000 0.309 121 F C -0.920 175.037 175.800 0.261 0.000 1.138 121 F CA -1.238 56.875 58.000 0.188 0.000 0.943 121 F CB 0.672 39.788 39.000 0.193 0.000 1.304 121 F HN 0.034 nan 8.300 nan 0.000 0.445 122 N N 0.708 119.555 118.700 0.246 0.000 2.529 122 N HA 0.579 5.319 4.740 -0.000 0.000 0.278 122 N C -1.540 173.929 175.510 -0.068 0.000 1.146 122 N CA -0.335 52.743 53.050 0.047 0.000 0.980 122 N CB 1.136 39.682 38.487 0.099 0.000 1.124 122 N HN 0.698 nan 8.380 nan 0.000 0.458 123 Y N -1.728 118.355 120.300 -0.362 0.000 2.764 123 Y HA 0.600 5.150 4.550 -0.000 0.000 0.331 123 Y C -1.445 174.347 175.900 -0.181 0.000 1.280 123 Y CA -1.024 56.850 58.100 -0.377 0.000 1.065 123 Y CB 1.229 39.659 38.460 -0.050 0.000 1.319 123 Y HN 0.159 nan 8.280 nan 0.000 0.453 124 T N 2.581 117.221 114.554 0.143 0.000 3.143 124 T HA 0.392 4.742 4.350 -0.000 0.000 0.312 124 T C -1.215 173.550 174.700 0.108 0.000 0.986 124 T CA -0.367 61.807 62.100 0.124 0.000 1.024 124 T CB 0.863 69.857 68.868 0.209 0.000 1.030 124 T HN 0.544 nan 8.240 nan 0.000 0.448 125 I N 3.653 124.268 120.570 0.074 0.000 2.533 125 I HA 0.197 4.367 4.170 -0.000 0.000 0.284 125 I C 0.371 176.471 176.117 -0.028 0.000 1.109 125 I CA 0.143 61.452 61.300 0.014 0.000 1.412 125 I CB 0.521 38.519 38.000 -0.003 0.000 1.396 125 I HN 0.335 nan 8.210 nan 0.000 0.543 126 V N 7.476 127.337 119.914 -0.090 0.000 2.850 126 V HA 0.574 4.694 4.120 -0.000 0.000 0.315 126 V C 0.207 176.267 176.094 -0.056 0.000 1.064 126 V CA -0.839 61.380 62.300 -0.136 0.000 0.979 126 V CB 1.924 33.473 31.823 -0.456 0.000 1.039 126 V HN 0.621 nan 8.190 nan 0.000 0.452 127 K N 0.667 121.070 120.400 0.005 0.000 2.480 127 K HA 0.457 4.777 4.320 -0.000 0.000 0.258 127 K C -0.758 175.888 176.600 0.077 0.000 0.990 127 K CA -0.810 55.495 56.287 0.030 0.000 0.857 127 K CB 1.959 34.473 32.500 0.024 0.000 1.384 127 K HN 0.603 nan 8.250 nan 0.000 0.446 128 T N 0.776 115.364 114.554 0.058 0.000 2.908 128 T HA 0.170 4.520 4.350 -0.000 0.000 0.301 128 T C 1.204 175.951 174.700 0.078 0.000 1.019 128 T CA 1.800 63.942 62.100 0.070 0.000 1.152 128 T CB 0.142 69.025 68.868 0.024 0.000 0.966 128 T HN 0.874 nan 8.240 nan 0.000 0.540 129 G N 2.729 111.590 108.800 0.102 0.000 2.284 129 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.230 129 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.230 129 G C 0.547 175.511 174.900 0.108 0.000 1.021 129 G CA 0.242 45.392 45.100 0.083 0.000 0.619 129 G HN 1.068 nan 8.290 nan 0.000 0.510 130 T N 0.363 115.008 114.554 0.152 0.000 2.903 130 T HA 0.507 4.857 4.350 -0.000 0.000 0.314 130 T C 0.317 175.156 174.700 0.232 0.000 1.078 130 T CA 1.453 63.653 62.100 0.166 0.000 1.114 130 T CB 1.108 70.066 68.868 0.151 0.000 0.987 130 T HN 1.929 nan 8.240 nan 0.000 0.548 131 S N 2.905 118.698 115.700 0.155 0.000 2.546 131 S HA 0.597 5.067 4.470 -0.000 0.000 0.272 131 S C -1.313 173.326 174.600 0.066 0.000 1.140 131 S CA -0.819 57.436 58.200 0.092 0.000 0.920 131 S CB 1.515 64.724 63.200 0.016 0.000 1.083 131 S HN 0.713 nan 8.310 nan 0.000 0.476 132 V N 2.803 122.737 119.914 0.033 0.000 2.581 132 V HA 0.688 4.808 4.120 -0.000 0.000 0.303 132 V C 0.435 176.493 176.094 -0.061 0.000 1.041 132 V CA -0.680 61.594 62.300 -0.042 0.000 0.907 132 V CB 1.859 33.581 31.823 -0.169 0.000 0.994 132 V HN 0.977 nan 8.190 nan 0.000 0.442 133 S N 3.071 118.754 115.700 -0.027 0.000 2.554 133 S HA 0.593 5.063 4.470 -0.000 0.000 0.278 133 S C 0.428 175.061 174.600 0.054 0.000 1.242 133 S CA -0.523 57.680 58.200 0.004 0.000 1.051 133 S CB 0.729 63.939 63.200 0.017 0.000 0.986 133 S HN 0.608 nan 8.310 nan 0.000 0.502 134 L N 3.974 125.231 121.223 0.057 0.000 2.817 134 L HA 0.429 4.769 4.340 -0.000 0.000 0.248 134 L C 1.357 178.271 176.870 0.073 0.000 1.133 134 L CA 0.253 55.158 54.840 0.108 0.000 0.935 134 L CB -0.037 42.084 42.059 0.103 0.000 1.266 134 L HN 0.966 nan 8.230 nan 0.000 0.535 135 G N 0.164 108.990 108.800 0.043 0.000 2.145 135 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.203 135 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.203 135 G C 0.472 175.378 174.900 0.011 0.000 1.096 135 G CA -0.211 44.906 45.100 0.029 0.000 1.282 135 G HN -0.136 nan 8.290 nan 0.000 0.474 136 K N 1.229 121.633 120.400 0.007 0.000 2.147 136 K HA 0.026 4.346 4.320 -0.000 0.000 0.205 136 K C 1.331 177.919 176.600 -0.019 0.000 1.049 136 K CA 1.128 57.411 56.287 -0.006 0.000 0.936 136 K CB -0.105 32.389 32.500 -0.009 0.000 0.722 136 K HN 0.479 nan 8.250 nan 0.000 0.446 137 R N 0.304 120.793 120.500 -0.019 0.000 2.902 137 R HA 0.396 4.736 4.340 -0.000 0.000 0.258 137 R C 0.111 176.387 176.300 -0.040 0.000 1.071 137 R CA -0.468 55.606 56.100 -0.043 0.000 1.024 137 R CB 1.839 32.106 30.300 -0.054 0.000 1.184 137 R HN 0.065 nan 8.270 nan 0.000 0.492 138 S N 0.009 115.664 115.700 -0.075 0.000 2.685 138 S HA 0.658 5.128 4.470 -0.000 0.000 0.282 138 S C -0.826 173.686 174.600 -0.147 0.000 1.159 138 S CA -0.997 57.154 58.200 -0.083 0.000 0.833 138 S CB 1.430 64.587 63.200 -0.071 0.000 1.151 138 S HN 0.400 nan 8.310 nan 0.000 0.485 139 L N 1.419 122.529 121.223 -0.188 0.000 2.372 139 L HA 0.653 4.993 4.340 -0.000 0.000 0.274 139 L C -0.104 176.440 176.870 -0.544 0.000 0.988 139 L CA -0.466 54.165 54.840 -0.348 0.000 0.833 139 L CB 1.908 43.770 42.059 -0.329 0.000 1.236 139 L HN 0.879 nan 8.230 nan 0.000 0.410 140 T N 1.927 116.179 114.554 -0.504 0.000 2.945 140 T HA 0.748 5.098 4.350 -0.000 0.000 0.286 140 T C -0.734 173.572 174.700 -0.657 0.000 1.025 140 T CA -0.214 61.627 62.100 -0.431 0.000 1.039 140 T CB 0.839 69.664 68.868 -0.071 0.000 1.068 140 T HN 0.211 nan 8.240 nan 0.000 0.497 141 F N 2.066 122.071 119.950 0.091 0.000 2.538 141 F HA 0.711 5.238 4.527 -0.000 0.000 0.325 141 F C 0.041 175.880 175.800 0.065 0.000 1.066 141 F CA -1.144 56.913 58.000 0.094 0.000 0.946 141 F CB 1.708 40.750 39.000 0.070 0.000 1.199 141 F HN 0.359 nan 8.300 nan 0.000 0.473 142 I N 1.245 121.958 120.570 0.239 0.000 2.468 142 I HA 0.265 4.435 4.170 -0.000 0.000 0.285 142 I C -0.701 175.389 176.117 -0.046 0.000 1.039 142 I CA -0.679 60.660 61.300 0.065 0.000 1.074 142 I CB 1.831 39.845 38.000 0.023 0.000 1.228 142 I HN 0.590 nan 8.210 nan 0.000 0.436 143 E N 4.114 124.281 120.200 -0.056 0.000 2.383 143 E HA 0.430 4.780 4.350 -0.000 0.000 0.264 143 E C 0.090 176.541 176.600 -0.249 0.000 1.050 143 E CA -0.125 56.215 56.400 -0.101 0.000 0.896 143 E CB 1.175 30.845 29.700 -0.050 0.000 0.982 143 E HN 0.728 nan 8.360 nan 0.000 0.424 144 A N 4.220 126.877 122.820 -0.271 0.000 3.234 144 A HA 0.312 4.632 4.320 -0.000 0.000 0.247 144 A C -2.526 174.955 177.584 -0.172 0.000 0.938 144 A CA -1.256 50.574 52.037 -0.345 0.000 1.039 144 A CB 0.146 18.736 19.000 -0.683 0.000 1.197 144 A HN 0.332 nan 8.150 nan 0.000 0.498 145 P HA 0.053 nan 4.420 nan 0.000 0.261 145 P C 0.686 177.898 177.300 -0.147 0.000 1.173 145 P CA 0.676 63.719 63.100 -0.095 0.000 0.760 145 P CB 0.196 31.854 31.700 -0.070 0.000 0.783 146 M N -0.098 119.391 119.600 -0.185 0.000 2.872 146 M HA -0.183 4.297 4.480 -0.000 0.000 0.183 146 M C -0.232 175.710 176.300 -0.597 0.000 0.631 146 M CA 0.629 55.676 55.300 -0.420 0.000 0.672 146 M CB -2.282 30.044 32.600 -0.458 0.000 2.432 146 M HN 0.253 nan 8.290 nan 0.000 0.376 147 L N 0.407 121.485 121.223 -0.241 0.000 2.648 147 L HA 0.267 4.607 4.340 -0.000 0.000 0.238 147 L C 1.147 178.037 176.870 0.032 0.000 1.316 147 L CA 1.226 56.019 54.840 -0.077 0.000 1.241 147 L CB -0.772 41.335 42.059 0.081 0.000 1.499 147 L HN 0.522 nan 8.230 nan 0.000 0.411 148 H N -0.718 118.201 119.070 -0.252 0.000 4.657 148 H HA -0.187 4.369 4.556 -0.000 0.000 0.077 148 H C -0.849 174.545 175.328 0.110 0.000 0.626 148 H CA 1.039 57.039 56.048 -0.079 0.000 0.913 148 H CB -0.872 28.851 29.762 -0.066 0.000 0.408 148 H HN 0.183 nan 8.280 nan 0.000 0.812 149 W N 1.643 122.713 121.300 -0.383 0.000 2.820 149 W HA 0.525 5.185 4.660 -0.000 0.000 0.350 149 W C -1.527 174.895 176.519 -0.161 0.000 1.116 149 W CA -1.697 55.494 57.345 -0.256 0.000 1.146 149 W CB 0.361 29.715 29.460 -0.176 0.000 1.433 149 W HN 0.040 nan 8.180 nan 0.000 0.561 150 P HA -0.187 nan 4.420 nan 0.000 0.218 150 P C 0.728 178.040 177.300 0.021 0.000 1.148 150 P CA 2.208 65.285 63.100 -0.038 0.000 0.822 150 P CB 0.237 31.877 31.700 -0.101 0.000 0.784 151 D N -2.428 118.035 120.400 0.104 0.000 2.340 151 D HA -0.000 4.640 4.640 -0.000 0.000 0.220 151 D C 0.204 176.593 176.300 0.148 0.000 1.039 151 D CA 0.027 54.105 54.000 0.131 0.000 0.866 151 D CB -0.593 40.315 40.800 0.181 0.000 0.913 151 D HN -0.060 nan 8.370 nan 0.000 0.523 152 S N 0.147 115.922 115.700 0.126 0.000 2.566 152 S HA 0.416 4.886 4.470 -0.000 0.000 0.280 152 S C 0.290 174.916 174.600 0.043 0.000 1.343 152 S CA -0.156 58.090 58.200 0.076 0.000 1.036 152 S CB 0.309 63.500 63.200 -0.014 0.000 0.866 152 S HN 0.521 nan 8.310 nan 0.000 0.526 153 M N 0.251 119.913 119.600 0.105 0.000 2.694 153 M HA 0.627 5.107 4.480 -0.000 0.000 0.276 153 M C -2.144 174.364 176.300 0.346 0.000 1.167 153 M CA -0.875 54.466 55.300 0.068 0.000 0.849 153 M CB 1.035 33.695 32.600 0.100 0.000 1.705 153 M HN 0.291 nan 8.290 nan 0.000 0.504 154 F N 0.097 120.145 119.950 0.163 0.000 2.483 154 F HA 0.832 5.359 4.527 -0.000 0.000 0.329 154 F C 0.122 176.043 175.800 0.202 0.000 1.064 154 F CA -1.053 57.043 58.000 0.160 0.000 0.986 154 F CB 2.060 41.138 39.000 0.130 0.000 1.218 154 F HN 0.641 nan 8.300 nan 0.000 0.484 155 T N 1.585 116.347 114.554 0.346 0.000 2.829 155 T HA 0.425 4.775 4.350 -0.000 0.000 0.280 155 T C -1.821 172.947 174.700 0.112 0.000 0.999 155 T CA -0.441 61.756 62.100 0.162 0.000 0.983 155 T CB 1.142 70.095 68.868 0.141 0.000 0.968 155 T HN 0.400 nan 8.240 nan 0.000 0.446 156 Y N 2.368 122.576 120.300 -0.153 0.000 2.391 156 Y HA 0.586 5.136 4.550 -0.000 0.000 0.341 156 Y C -1.161 174.640 175.900 -0.166 0.000 0.965 156 Y CA -1.273 56.752 58.100 -0.124 0.000 1.067 156 Y CB 1.378 39.792 38.460 -0.077 0.000 1.199 156 Y HN 0.378 nan 8.280 nan 0.000 0.450 157 V N 9.966 129.445 119.914 -0.726 0.000 2.250 157 V HA 0.225 4.345 4.120 -0.000 0.000 0.268 157 V C -1.898 173.736 176.094 -0.766 0.000 1.043 157 V CA -1.627 60.335 62.300 -0.564 0.000 0.814 157 V CB 0.932 32.555 31.823 -0.334 0.000 1.072 157 V HN 0.746 nan 8.190 nan 0.000 0.451 158 P HA -0.212 nan 4.420 nan 0.000 0.217 158 P C 1.338 178.491 177.300 -0.245 0.000 1.158 158 P CA 1.356 64.207 63.100 -0.415 0.000 0.887 158 P CB 0.381 32.009 31.700 -0.120 0.000 0.792 159 E N -0.816 119.267 120.200 -0.196 0.000 2.273 159 E HA -0.179 4.171 4.350 -0.000 0.000 0.198 159 E C 1.535 178.054 176.600 -0.134 0.000 1.002 159 E CA 1.099 57.421 56.400 -0.129 0.000 0.828 159 E CB -0.551 29.086 29.700 -0.105 0.000 0.747 159 E HN 0.409 nan 8.360 nan 0.000 0.491 160 E N -1.579 118.506 120.200 -0.191 0.000 2.539 160 E HA 0.324 4.674 4.350 -0.000 0.000 0.215 160 E C 0.242 176.747 176.600 -0.159 0.000 0.965 160 E CA 0.412 56.717 56.400 -0.158 0.000 1.019 160 E CB 0.900 30.507 29.700 -0.155 0.000 1.059 160 E HN 0.115 nan 8.360 nan 0.000 0.496 161 A N 1.361 124.046 122.820 -0.225 0.000 2.869 161 A HA -0.209 4.111 4.320 -0.000 0.000 0.280 161 A C 0.146 177.686 177.584 -0.073 0.000 1.458 161 A CA 0.547 52.528 52.037 -0.093 0.000 0.776 161 A CB -2.305 16.698 19.000 0.005 0.000 1.028 161 A HN 0.303 nan 8.150 nan 0.000 0.547 162 L N -0.019 121.061 121.223 -0.237 0.000 2.272 162 L HA 0.675 5.015 4.340 -0.000 0.000 0.289 162 L C -0.256 176.560 176.870 -0.091 0.000 1.032 162 L CA -1.004 53.741 54.840 -0.159 0.000 0.810 162 L CB 1.159 43.099 42.059 -0.198 0.000 1.205 162 L HN 0.512 nan 8.230 nan 0.000 0.422 163 L N 6.106 127.323 121.223 -0.011 0.000 2.295 163 L HA 0.469 4.809 4.340 -0.000 0.000 0.285 163 L C -0.931 175.873 176.870 -0.110 0.000 1.035 163 L CA -0.028 54.832 54.840 0.032 0.000 0.806 163 L CB 1.447 43.483 42.059 -0.039 0.000 1.214 163 L HN 0.495 nan 8.230 nan 0.000 0.426 164 L N 7.654 128.831 121.223 -0.077 0.000 2.445 164 L HA 0.397 4.737 4.340 -0.000 0.000 0.252 164 L C -1.748 175.100 176.870 -0.036 0.000 1.105 164 L CA -1.179 53.591 54.840 -0.117 0.000 0.943 164 L CB 1.128 43.115 42.059 -0.120 0.000 1.277 164 L HN 0.506 nan 8.230 nan 0.000 0.465 165 P HA -0.011 nan 4.420 nan 0.000 0.245 165 P C 0.577 177.860 177.300 -0.028 0.000 1.212 165 P CA 0.479 63.376 63.100 -0.338 0.000 0.774 165 P CB 0.332 31.696 31.700 -0.560 0.000 0.999 166 N N -0.135 118.579 118.700 0.025 0.000 1.584 166 N HA -0.236 4.504 4.740 -0.000 0.000 0.165 166 N C 0.870 176.404 175.510 0.040 0.000 0.759 166 N CA 2.228 55.283 53.050 0.008 0.000 1.144 166 N CB -1.795 36.734 38.487 0.071 0.000 1.365 166 N HN -0.157 nan 8.380 nan 0.000 0.454 167 D N 0.330 120.817 120.400 0.145 0.000 2.117 167 D HA 0.091 4.731 4.640 -0.000 0.000 0.198 167 D C 0.579 177.045 176.300 0.276 0.000 0.982 167 D CA 1.388 55.578 54.000 0.317 0.000 0.828 167 D CB -0.847 40.224 40.800 0.452 0.000 0.967 167 D HN 0.674 nan 8.370 nan 0.000 0.464 168 A N -0.312 122.621 122.820 0.188 0.000 2.540 168 A HA 0.137 4.457 4.320 -0.000 0.000 0.239 168 A C 0.048 177.626 177.584 -0.010 0.000 1.061 168 A CA -0.004 52.057 52.037 0.040 0.000 0.758 168 A CB -0.426 18.481 19.000 -0.155 0.000 0.991 168 A HN 0.305 nan 8.150 nan 0.000 0.502 169 F N -0.780 119.150 119.950 -0.033 0.000 2.794 169 F HA -0.219 4.308 4.527 -0.000 0.000 0.335 169 F C 1.278 177.118 175.800 0.066 0.000 0.653 169 F CA 0.903 58.764 58.000 -0.231 0.000 1.266 169 F CB -1.774 36.991 39.000 -0.392 0.000 1.666 169 F HN 0.934 nan 8.300 nan 0.000 0.314 170 G N -0.469 108.296 108.800 -0.059 0.000 2.547 170 G HA2 0.624 4.584 3.960 -0.000 0.000 0.291 170 G HA3 0.624 4.584 3.960 -0.000 0.000 0.291 170 G C -0.566 173.884 174.900 -0.750 0.000 1.211 170 G CA -0.333 44.551 45.100 -0.360 0.000 0.950 170 G HN 0.155 nan 8.290 nan 0.000 0.504 171 Q N -0.766 118.692 119.800 -0.570 0.000 2.345 171 Q HA 0.321 4.661 4.340 -0.000 0.000 0.275 171 Q C -1.213 174.571 176.000 -0.359 0.000 1.063 171 Q CA -0.774 54.807 55.803 -0.369 0.000 0.819 171 Q CB 1.859 30.540 28.738 -0.095 0.000 1.356 171 Q HN 0.559 nan 8.270 nan 0.000 0.418 172 H N 2.031 121.004 119.070 -0.161 0.000 3.008 172 H HA 0.497 5.053 4.556 -0.000 0.000 0.268 172 H C -0.840 174.346 175.328 -0.237 0.000 1.323 172 H CA -0.057 55.809 56.048 -0.302 0.000 1.401 172 H CB 0.120 29.618 29.762 -0.441 0.000 1.556 172 H HN 0.602 nan 8.280 nan 0.000 0.502 173 I N 1.553 122.018 120.570 -0.176 0.000 2.722 173 I HA 0.488 4.658 4.170 -0.000 0.000 0.292 173 I C -1.145 174.762 176.117 -0.350 0.000 1.267 173 I CA -0.755 60.420 61.300 -0.208 0.000 1.036 173 I CB 1.583 39.488 38.000 -0.158 0.000 1.281 173 I HN 0.417 nan 8.210 nan 0.000 0.423 174 A N 4.850 127.407 122.820 -0.439 0.000 2.274 174 A HA 0.843 5.163 4.320 -0.000 0.000 0.309 174 A C -0.317 176.777 177.584 -0.816 0.000 1.226 174 A CA -0.025 51.539 52.037 -0.788 0.000 0.853 174 A CB 0.601 18.949 19.000 -1.086 0.000 1.146 174 A HN 0.734 nan 8.150 nan 0.000 0.518 175 T N -1.423 112.699 114.554 -0.720 0.000 2.868 175 T HA 0.516 4.866 4.350 -0.000 0.000 0.306 175 T C 0.602 175.192 174.700 -0.185 0.000 1.224 175 T CA 0.094 62.003 62.100 -0.319 0.000 1.012 175 T CB 1.288 70.019 68.868 -0.228 0.000 1.221 175 T HN 1.072 nan 8.240 nan 0.000 0.499 176 S N -0.131 115.635 115.700 0.110 0.000 2.524 176 S HA 0.244 4.714 4.470 -0.000 0.000 0.216 176 S C 0.651 175.199 174.600 -0.087 0.000 0.987 176 S CA -0.214 58.050 58.200 0.106 0.000 0.909 176 S CB 0.024 63.351 63.200 0.212 0.000 0.781 176 S HN 0.759 nan 8.310 nan 0.000 0.521 177 V N 2.193 122.029 119.914 -0.130 0.000 2.644 177 V HA 0.483 4.603 4.120 -0.000 0.000 0.295 177 V C 0.709 176.572 176.094 -0.385 0.000 1.053 177 V CA -0.778 61.413 62.300 -0.181 0.000 0.987 177 V CB 1.490 33.256 31.823 -0.095 0.000 1.006 177 V HN 0.322 nan 8.190 nan 0.000 0.472 178 R N 3.394 123.581 120.500 -0.520 0.000 2.279 178 R HA 0.248 4.588 4.340 -0.000 0.000 0.195 178 R C -0.500 175.161 176.300 -1.066 0.000 0.905 178 R CA 0.391 55.917 56.100 -0.958 0.000 1.044 178 R CB 0.327 29.815 30.300 -1.353 0.000 1.056 178 R HN 0.576 nan 8.270 nan 0.000 0.535 179 F N 1.148 120.952 119.950 -0.243 0.000 2.507 179 F HA 0.133 4.660 4.527 -0.000 0.000 0.327 179 F C 1.515 177.173 175.800 -0.237 0.000 1.068 179 F CA -1.148 56.717 58.000 -0.225 0.000 0.965 179 F CB 1.012 39.925 39.000 -0.146 0.000 1.192 179 F HN -0.080 nan 8.300 nan 0.000 0.476 180 D N 0.094 120.444 120.400 -0.084 0.000 2.228 180 D HA -0.248 4.392 4.640 -0.000 0.000 0.203 180 D C 0.697 176.980 176.300 -0.028 0.000 0.988 180 D CA 1.736 55.636 54.000 -0.166 0.000 0.864 180 D CB -0.835 39.873 40.800 -0.152 0.000 0.928 180 D HN 0.756 nan 8.370 nan 0.000 0.469 181 D N -1.135 119.285 120.400 0.033 0.000 2.319 181 D HA -0.011 4.629 4.640 -0.000 0.000 0.230 181 D C 0.908 177.219 176.300 0.019 0.000 1.094 181 D CA 0.001 54.016 54.000 0.024 0.000 0.856 181 D CB -0.129 40.678 40.800 0.012 0.000 0.915 181 D HN 0.268 nan 8.370 nan 0.000 0.517 182 Q N 0.134 119.942 119.800 0.014 0.000 2.135 182 Q HA 0.299 4.639 4.340 -0.000 0.000 0.222 182 Q C -0.715 175.271 176.000 -0.022 0.000 0.808 182 Q CA -0.199 55.608 55.803 0.006 0.000 1.049 182 Q CB 1.862 30.614 28.738 0.024 0.000 1.168 182 Q HN 0.133 nan 8.270 nan 0.000 0.483 183 V N 0.440 120.334 119.914 -0.033 0.000 3.007 183 V HA 0.194 4.314 4.120 -0.000 0.000 0.311 183 V C -0.795 175.291 176.094 -0.013 0.000 1.120 183 V CA -1.032 61.243 62.300 -0.042 0.000 0.980 183 V CB 2.462 34.227 31.823 -0.097 0.000 1.033 183 V HN 0.095 nan 8.190 nan 0.000 0.429 184 D N 2.036 122.436 120.400 0.001 0.000 2.417 184 D HA 0.260 4.900 4.640 -0.000 0.000 0.250 184 D C 1.011 177.336 176.300 0.042 0.000 1.166 184 D CA 0.668 54.681 54.000 0.023 0.000 0.881 184 D CB 1.931 42.748 40.800 0.028 0.000 1.164 184 D HN 0.657 nan 8.370 nan 0.000 0.467 185 A N 3.754 126.610 122.820 0.059 0.000 1.908 185 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 185 A C 2.018 179.671 177.584 0.117 0.000 1.181 185 A CA 1.921 54.016 52.037 0.096 0.000 0.627 185 A CB -0.879 18.176 19.000 0.092 0.000 0.818 185 A HN 0.667 nan 8.150 nan 0.000 0.445 186 G N -0.831 108.025 108.800 0.093 0.000 2.403 186 G HA2 0.030 3.990 3.960 -0.000 0.000 0.216 186 G HA3 0.030 3.990 3.960 -0.000 0.000 0.216 186 G C 1.356 176.321 174.900 0.109 0.000 1.154 186 G CA 0.977 46.139 45.100 0.103 0.000 0.784 186 G HN 0.344 nan 8.290 nan 0.000 0.538 187 L N 0.130 121.405 121.223 0.085 0.000 2.056 187 L HA 0.142 4.482 4.340 -0.000 0.000 0.207 187 L C 2.512 179.436 176.870 0.090 0.000 1.078 187 L CA 0.838 55.724 54.840 0.077 0.000 0.749 187 L CB -0.570 41.519 42.059 0.050 0.000 0.901 187 L HN 0.162 nan 8.230 nan 0.000 0.433 188 I N -1.364 119.257 120.570 0.085 0.000 2.439 188 I HA -0.230 3.940 4.170 -0.000 0.000 0.251 188 I C 2.276 178.534 176.117 0.234 0.000 1.139 188 I CA 1.060 62.411 61.300 0.086 0.000 1.438 188 I CB -0.132 37.852 38.000 -0.027 0.000 1.085 188 I HN 0.236 nan 8.210 nan 0.000 0.427 189 M N -0.003 119.765 119.600 0.279 0.000 2.319 189 M HA -0.132 4.348 4.480 -0.000 0.000 0.265 189 M C 1.698 178.196 176.300 0.330 0.000 1.068 189 M CA 1.609 57.131 55.300 0.371 0.000 1.118 189 M CB -0.561 32.221 32.600 0.303 0.000 1.395 189 M HN 0.274 nan 8.290 nan 0.000 0.435 190 D N -0.583 119.950 120.400 0.220 0.000 2.162 190 D HA -0.122 4.518 4.640 -0.000 0.000 0.203 190 D C 1.736 178.126 176.300 0.151 0.000 0.967 190 D CA 1.024 55.121 54.000 0.161 0.000 0.840 190 D CB 0.140 41.013 40.800 0.121 0.000 0.972 190 D HN 0.317 nan 8.370 nan 0.000 0.482 191 E N 0.157 120.457 120.200 0.166 0.000 2.106 191 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 191 E C 2.090 178.833 176.600 0.238 0.000 0.984 191 E CA 0.834 57.335 56.400 0.168 0.000 0.806 191 E CB -0.286 29.480 29.700 0.111 0.000 0.750 191 E HN 0.364 nan 8.360 nan 0.000 0.458 192 A N 1.587 124.589 122.820 0.303 0.000 1.902 192 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 192 A C 2.410 180.226 177.584 0.387 0.000 1.181 192 A CA 2.016 54.318 52.037 0.442 0.000 0.623 192 A CB -0.492 18.890 19.000 0.636 0.000 0.818 192 A HN 0.266 nan 8.150 nan 0.000 0.443 193 A N -0.494 122.411 122.820 0.141 0.000 1.968 193 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 193 A C 2.100 179.595 177.584 -0.149 0.000 1.169 193 A CA 1.815 53.620 52.037 -0.388 0.000 0.638 193 A CB -0.384 18.332 19.000 -0.473 0.000 0.812 193 A HN 0.549 nan 8.150 nan 0.000 0.446 194 K N -1.808 118.621 120.400 0.049 0.000 2.097 194 K HA -0.181 4.139 4.320 -0.000 0.000 0.205 194 K C 1.834 178.596 176.600 0.269 0.000 1.050 194 K CA 1.551 57.887 56.287 0.083 0.000 0.938 194 K CB -0.340 32.227 32.500 0.112 0.000 0.718 194 K HN 0.533 nan 8.250 nan 0.000 0.442 195 Y N -0.044 120.403 120.300 0.245 0.000 2.133 195 Y HA -0.294 4.256 4.550 -0.000 0.000 0.287 195 Y C 2.159 178.141 175.900 0.137 0.000 1.134 195 Y CA 2.034 60.278 58.100 0.241 0.000 1.133 195 Y CB -0.505 38.027 38.460 0.120 0.000 0.987 195 Y HN 0.154 nan 8.280 nan 0.000 0.502 196 Y N 0.219 120.628 120.300 0.182 0.000 2.097 196 Y HA -0.296 4.254 4.550 -0.000 0.000 0.282 196 Y C 2.473 178.287 175.900 -0.143 0.000 1.152 196 Y CA 2.011 60.088 58.100 -0.039 0.000 1.136 196 Y CB -0.812 37.517 38.460 -0.217 0.000 0.975 196 Y HN 0.178 nan 8.280 nan 0.000 0.498 197 A N 0.301 123.101 122.820 -0.033 0.000 1.940 197 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 197 A C 1.985 179.487 177.584 -0.136 0.000 1.176 197 A CA 2.016 53.993 52.037 -0.101 0.000 0.631 197 A CB -0.663 18.253 19.000 -0.139 0.000 0.814 197 A HN 0.662 nan 8.150 nan 0.000 0.446 198 N N -1.189 117.460 118.700 -0.085 0.000 2.405 198 N HA 0.137 4.877 4.740 -0.000 0.000 0.175 198 N C 1.364 176.834 175.510 -0.067 0.000 1.051 198 N CA 0.962 53.980 53.050 -0.053 0.000 0.899 198 N CB 0.204 38.709 38.487 0.031 0.000 1.000 198 N HN 0.530 nan 8.380 nan 0.000 0.451 199 I N -0.156 120.306 120.570 -0.179 0.000 3.443 199 I HA 0.044 4.214 4.170 -0.000 0.000 0.277 199 I C 1.596 177.585 176.117 -0.214 0.000 1.169 199 I CA 0.317 61.476 61.300 -0.236 0.000 1.419 199 I CB 0.317 38.033 38.000 -0.473 0.000 1.331 199 I HN -0.114 nan 8.210 nan 0.000 0.458 200 L N 0.126 121.126 121.223 -0.372 0.000 2.529 200 L HA 0.118 4.458 4.340 -0.000 0.000 0.223 200 L C 2.329 178.866 176.870 -0.556 0.000 1.113 200 L CA 0.198 54.793 54.840 -0.409 0.000 0.861 200 L CB -0.112 41.547 42.059 -0.665 0.000 1.012 200 L HN 0.300 nan 8.230 nan 0.000 0.461 201 M N 1.167 120.443 119.600 -0.541 0.000 2.108 201 M HA -0.197 4.283 4.480 -0.000 0.000 0.257 201 M C -0.685 175.441 176.300 -0.290 0.000 1.071 201 M CA 2.381 57.498 55.300 -0.306 0.000 1.093 201 M CB -0.732 31.751 32.600 -0.195 0.000 1.345 201 M HN 0.050 nan 8.290 nan 0.000 0.403 202 P HA -0.090 nan 4.420 nan 0.000 0.225 202 P C 0.056 176.959 177.300 -0.663 0.000 1.148 202 P CA 1.220 63.912 63.100 -0.680 0.000 0.779 202 P CB -0.121 30.946 31.700 -1.055 0.000 0.780 203 F N -1.949 117.985 119.950 -0.027 0.000 2.908 203 F HA 0.314 4.841 4.527 -0.000 0.000 0.328 203 F C 1.647 177.471 175.800 0.041 0.000 1.211 203 F CA -0.237 57.771 58.000 0.013 0.000 1.291 203 F CB -0.817 38.198 39.000 0.024 0.000 0.962 203 F HN -0.260 nan 8.300 nan 0.000 0.505 204 S N 0.336 116.122 115.700 0.143 0.000 2.382 204 S HA -0.181 4.289 4.470 -0.000 0.000 0.228 204 S C 2.024 176.731 174.600 0.178 0.000 1.027 204 S CA 1.318 59.638 58.200 0.201 0.000 0.991 204 S CB -0.154 63.159 63.200 0.189 0.000 0.823 204 S HN 0.460 nan 8.310 nan 0.000 0.469 205 N N 1.668 120.453 118.700 0.142 0.000 2.166 205 N HA 0.008 4.748 4.740 -0.000 0.000 0.186 205 N C 1.629 177.216 175.510 0.127 0.000 1.019 205 N CA 0.835 53.955 53.050 0.118 0.000 0.856 205 N CB -0.463 38.080 38.487 0.095 0.000 0.993 205 N HN 0.366 nan 8.380 nan 0.000 0.426 206 L N 0.688 122.007 121.223 0.159 0.000 2.093 206 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 206 L C 2.131 179.091 176.870 0.149 0.000 1.085 206 L CA 0.550 55.472 54.840 0.137 0.000 0.755 206 L CB -0.249 41.892 42.059 0.137 0.000 0.904 206 L HN 0.097 nan 8.230 nan 0.000 0.435 207 I N 0.187 120.876 120.570 0.199 0.000 2.179 207 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 207 I C 2.703 178.937 176.117 0.195 0.000 1.088 207 I CA 2.164 63.604 61.300 0.233 0.000 1.357 207 I CB -1.363 36.823 38.000 0.311 0.000 1.051 207 I HN 0.414 nan 8.210 nan 0.000 0.409 208 T N -0.849 113.799 114.554 0.157 0.000 2.777 208 T HA -0.163 4.187 4.350 -0.000 0.000 0.266 208 T C 1.940 176.698 174.700 0.097 0.000 1.040 208 T CA 0.876 63.047 62.100 0.117 0.000 1.141 208 T CB -0.314 68.608 68.868 0.090 0.000 0.868 208 T HN 0.240 nan 8.240 nan 0.000 0.444 209 K N 1.108 121.561 120.400 0.089 0.000 2.009 209 K HA -0.133 4.187 4.320 -0.000 0.000 0.210 209 K C 2.489 179.130 176.600 0.069 0.000 1.049 209 K CA 1.725 58.052 56.287 0.067 0.000 0.929 209 K CB -0.198 32.336 32.500 0.057 0.000 0.714 209 K HN 0.245 nan 8.250 nan 0.000 0.440 210 K N 1.299 121.753 120.400 0.089 0.000 2.097 210 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 210 K C 1.907 178.587 176.600 0.134 0.000 1.049 210 K CA 1.058 57.404 56.287 0.098 0.000 0.933 210 K CB -0.145 32.433 32.500 0.131 0.000 0.717 210 K HN 0.064 nan 8.250 nan 0.000 0.442 211 L N 0.553 121.869 121.223 0.155 0.000 2.083 211 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 211 L C 1.670 178.588 176.870 0.080 0.000 1.083 211 L CA 1.302 56.228 54.840 0.144 0.000 0.752 211 L CB -0.447 41.700 42.059 0.147 0.000 0.899 211 L HN 0.292 nan 8.230 nan 0.000 0.433 212 D N -0.408 120.030 120.400 0.063 0.000 2.123 212 D HA -0.206 4.434 4.640 -0.000 0.000 0.200 212 D C 1.936 178.251 176.300 0.024 0.000 0.976 212 D CA 1.021 55.043 54.000 0.036 0.000 0.831 212 D CB -0.041 40.778 40.800 0.032 0.000 0.974 212 D HN 0.358 nan 8.370 nan 0.000 0.469 213 E N 0.750 120.967 120.200 0.028 0.000 2.049 213 E HA -0.196 4.154 4.350 -0.000 0.000 0.198 213 E C 2.225 178.826 176.600 0.002 0.000 1.007 213 E CA 1.020 57.428 56.400 0.013 0.000 0.809 213 E CB -0.215 29.492 29.700 0.012 0.000 0.749 213 E HN 0.226 nan 8.360 nan 0.000 0.450 214 I N 0.692 121.271 120.570 0.015 0.000 2.335 214 I HA -0.272 3.898 4.170 -0.000 0.000 0.251 214 I C 2.733 178.830 176.117 -0.033 0.000 1.129 214 I CA 1.149 62.441 61.300 -0.014 0.000 1.402 214 I CB -0.302 37.712 38.000 0.023 0.000 1.069 214 I HN 0.269 nan 8.210 nan 0.000 0.424 215 Q N 1.639 121.432 119.800 -0.011 0.000 2.020 215 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 215 Q C 2.057 178.045 176.000 -0.021 0.000 0.982 215 Q CA 1.852 57.644 55.803 -0.017 0.000 0.838 215 Q CB -0.065 28.672 28.738 -0.003 0.000 0.899 215 Q HN 0.324 nan 8.270 nan 0.000 0.423 216 K N -0.080 120.312 120.400 -0.014 0.000 1.973 216 K HA -0.087 4.233 4.320 -0.000 0.000 0.212 216 K C 2.100 178.687 176.600 -0.021 0.000 1.047 216 K CA 1.581 57.860 56.287 -0.014 0.000 0.937 216 K CB -0.415 32.081 32.500 -0.007 0.000 0.721 216 K HN 0.241 nan 8.250 nan 0.000 0.440 217 I N 1.659 122.213 120.570 -0.027 0.000 2.874 217 I HA -0.277 3.893 4.170 -0.000 0.000 0.271 217 I C 0.418 176.508 176.117 -0.044 0.000 1.263 217 I CA 0.725 62.003 61.300 -0.035 0.000 1.443 217 I CB -0.810 37.160 38.000 -0.050 0.000 1.100 217 I HN 0.456 nan 8.210 nan 0.000 0.480 218 N N 1.156 119.829 118.700 -0.044 0.000 2.727 218 N HA -0.199 4.541 4.740 -0.000 0.000 0.249 218 N C -0.061 175.412 175.510 -0.062 0.000 1.048 218 N CA -0.321 52.703 53.050 -0.045 0.000 0.714 218 N CB -0.652 37.817 38.487 -0.028 0.000 0.959 218 N HN 0.303 nan 8.380 nan 0.000 0.544 219 L N 1.035 122.191 121.223 -0.111 0.000 2.499 219 L HA 0.187 4.527 4.340 -0.000 0.000 0.273 219 L C 0.999 177.806 176.870 -0.106 0.000 1.195 219 L CA -0.017 54.713 54.840 -0.184 0.000 0.882 219 L CB 0.554 42.382 42.059 -0.386 0.000 1.133 219 L HN 0.285 nan 8.230 nan 0.000 0.483 220 A N 6.997 129.812 122.820 -0.008 0.000 2.310 220 A HA 0.517 4.837 4.320 -0.000 0.000 0.300 220 A C -0.234 177.398 177.584 0.080 0.000 1.269 220 A CA -0.333 51.722 52.037 0.030 0.000 0.909 220 A CB -0.205 18.827 19.000 0.053 0.000 1.144 220 A HN 0.661 nan 8.150 nan 0.000 0.540 221 I N 3.109 123.678 120.570 -0.001 0.000 2.354 221 I HA 0.247 4.417 4.170 -0.000 0.000 0.286 221 I C 0.912 177.005 176.117 -0.040 0.000 1.007 221 I CA -0.149 61.145 61.300 -0.009 0.000 1.167 221 I CB 1.734 39.667 38.000 -0.111 0.000 1.320 221 I HN 0.833 nan 8.210 nan 0.000 0.458 222 K N 2.944 123.330 120.400 -0.024 0.000 2.335 222 K HA 0.124 4.444 4.320 -0.000 0.000 0.195 222 K C 0.351 176.924 176.600 -0.045 0.000 1.058 222 K CA 0.613 56.876 56.287 -0.041 0.000 0.988 222 K CB 0.633 33.109 32.500 -0.040 0.000 0.880 222 K HN 0.769 nan 8.250 nan 0.000 0.513 223 T N -1.969 112.556 114.554 -0.049 0.000 2.932 223 T HA 0.480 4.830 4.350 -0.000 0.000 0.318 223 T C -0.990 173.672 174.700 -0.063 0.000 1.265 223 T CA -0.900 61.181 62.100 -0.032 0.000 1.036 223 T CB 1.340 70.197 68.868 -0.018 0.000 1.209 223 T HN -0.068 nan 8.240 nan 0.000 0.484 224 I N 2.192 122.746 120.570 -0.027 0.000 2.418 224 I HA 0.638 4.808 4.170 -0.000 0.000 0.287 224 I C -0.062 176.059 176.117 0.006 0.000 1.008 224 I CA -1.253 59.996 61.300 -0.085 0.000 1.104 224 I CB 1.843 39.703 38.000 -0.233 0.000 1.264 224 I HN 0.985 nan 8.210 nan 0.000 0.438 225 A N 8.444 131.196 122.820 -0.113 0.000 2.399 225 A HA 0.748 5.068 4.320 -0.000 0.000 0.327 225 A C -2.697 174.848 177.584 -0.064 0.000 1.367 225 A CA -1.501 50.454 52.037 -0.137 0.000 0.842 225 A CB 0.283 18.966 19.000 -0.528 0.000 1.142 225 A HN 0.309 nan 8.150 nan 0.000 0.495 226 P HA 0.189 nan 4.420 nan 0.000 0.277 226 P C 1.032 178.395 177.300 0.105 0.000 1.271 226 P CA -0.241 62.905 63.100 0.076 0.000 0.795 226 P CB 0.830 32.580 31.700 0.082 0.000 1.101 227 S N -2.081 113.603 115.700 -0.027 0.000 2.558 227 S HA 0.039 4.509 4.470 -0.000 0.000 0.217 227 S C 0.357 174.784 174.600 -0.288 0.000 0.975 227 S CA 0.505 58.599 58.200 -0.176 0.000 0.912 227 S CB -0.684 62.163 63.200 -0.589 0.000 0.776 227 S HN 0.406 nan 8.310 nan 0.000 0.526 228 H N 0.507 119.572 119.070 -0.008 0.000 2.759 228 H HA 0.575 5.131 4.556 -0.000 0.000 0.354 228 H C 0.872 176.045 175.328 -0.258 0.000 1.074 228 H CA 0.075 56.032 56.048 -0.152 0.000 1.226 228 H CB 1.270 30.849 29.762 -0.304 0.000 1.648 228 H HN 0.411 nan 8.280 nan 0.000 0.529 229 G N 1.989 110.685 108.800 -0.172 0.000 2.527 229 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.227 229 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.227 229 G C -0.557 174.130 174.900 -0.354 0.000 1.291 229 G CA -0.526 44.407 45.100 -0.279 0.000 0.904 229 G HN 0.475 nan 8.290 nan 0.000 0.577 230 I N 0.975 121.279 120.570 -0.443 0.000 2.638 230 I HA 0.420 4.590 4.170 -0.000 0.000 0.286 230 I C 1.045 176.796 176.117 -0.609 0.000 1.088 230 I CA -0.376 60.586 61.300 -0.563 0.000 1.397 230 I CB 0.915 38.542 38.000 -0.622 0.000 1.414 230 I HN 0.443 nan 8.210 nan 0.000 0.566 231 I N 6.003 126.272 120.570 -0.502 0.000 2.342 231 I HA 0.071 4.241 4.170 -0.000 0.000 0.291 231 I C -0.859 175.133 176.117 -0.208 0.000 1.010 231 I CA -0.427 60.713 61.300 -0.267 0.000 1.308 231 I CB 0.494 38.424 38.000 -0.117 0.000 1.400 231 I HN 0.530 nan 8.210 nan 0.000 0.488 232 W N 7.064 128.353 121.300 -0.018 0.000 2.290 232 W HA 0.270 4.930 4.660 -0.000 0.000 0.408 232 W C 1.504 178.010 176.519 -0.021 0.000 0.966 232 W CA -0.473 56.851 57.345 -0.035 0.000 1.579 232 W CB 0.010 29.402 29.460 -0.114 0.000 1.662 232 W HN 0.517 nan 8.180 nan 0.000 0.341 233 R N 1.344 121.951 120.500 0.178 0.000 2.225 233 R HA 0.052 4.392 4.340 -0.000 0.000 0.194 233 R C 1.702 178.013 176.300 0.018 0.000 0.957 233 R CA 0.520 56.664 56.100 0.073 0.000 1.042 233 R CB 0.248 30.546 30.300 -0.003 0.000 1.004 233 R HN 0.106 nan 8.270 nan 0.000 0.509 234 K N 0.378 120.807 120.400 0.049 0.000 2.242 234 K HA 0.045 4.365 4.320 -0.000 0.000 0.200 234 K C -0.531 176.092 176.600 0.038 0.000 1.050 234 K CA 0.968 57.268 56.287 0.021 0.000 0.981 234 K CB 0.557 33.071 32.500 0.023 0.000 0.795 234 K HN 0.059 nan 8.250 nan 0.000 0.477 235 D N -1.018 119.439 120.400 0.094 0.000 2.823 235 D HA 0.214 4.854 4.640 -0.000 0.000 0.255 235 D C -2.390 173.928 176.300 0.029 0.000 1.257 235 D CA -1.479 52.555 54.000 0.056 0.000 0.803 235 D CB 1.034 41.870 40.800 0.060 0.000 1.384 235 D HN -0.156 nan 8.370 nan 0.000 0.541 236 P HA 0.047 nan 4.420 nan 0.000 0.223 236 P C 1.509 178.625 177.300 -0.307 0.000 1.151 236 P CA 0.737 63.713 63.100 -0.207 0.000 0.787 236 P CB 0.392 31.979 31.700 -0.189 0.000 0.788 237 G N 0.306 108.990 108.800 -0.194 0.000 2.446 237 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.217 237 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.217 237 G C 1.735 176.506 174.900 -0.216 0.000 1.168 237 G CA 0.666 45.656 45.100 -0.184 0.000 0.771 237 G HN 0.200 nan 8.290 nan 0.000 0.551 238 R N -0.396 119.985 120.500 -0.199 0.000 2.112 238 R HA -0.095 4.245 4.340 -0.000 0.000 0.242 238 R C 2.368 178.467 176.300 -0.334 0.000 1.137 238 R CA 1.562 57.539 56.100 -0.205 0.000 0.944 238 R CB -0.364 29.867 30.300 -0.114 0.000 0.857 238 R HN 0.305 nan 8.270 nan 0.000 0.435 239 I N 1.003 121.233 120.570 -0.566 0.000 2.546 239 I HA -0.172 3.998 4.170 -0.000 0.000 0.255 239 I C 1.969 177.845 176.117 -0.402 0.000 1.163 239 I CA 1.144 62.023 61.300 -0.702 0.000 1.457 239 I CB -0.441 36.596 38.000 -1.605 0.000 1.092 239 I HN 0.303 nan 8.210 nan 0.000 0.434 240 I N 0.352 120.703 120.570 -0.365 0.000 2.233 240 I HA -0.254 3.916 4.170 -0.000 0.000 0.243 240 I C 2.190 178.237 176.117 -0.117 0.000 1.093 240 I CA 0.956 62.160 61.300 -0.160 0.000 1.380 240 I CB -0.255 37.617 38.000 -0.214 0.000 1.067 240 I HN 0.183 nan 8.210 nan 0.000 0.413 241 E N 1.245 121.333 120.200 -0.187 0.000 2.153 241 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 241 E C 2.293 178.712 176.600 -0.300 0.000 0.988 241 E CA 1.230 57.517 56.400 -0.188 0.000 0.811 241 E CB -0.200 29.399 29.700 -0.168 0.000 0.746 241 E HN 0.507 nan 8.360 nan 0.000 0.466 242 A N 0.811 123.371 122.820 -0.433 0.000 1.873 242 A HA -0.187 4.133 4.320 -0.000 0.000 0.215 242 A C 1.839 178.778 177.584 -1.075 0.000 1.186 242 A CA 1.177 52.676 52.037 -0.897 0.000 0.616 242 A CB -0.724 17.684 19.000 -0.987 0.000 0.823 242 A HN 0.222 nan 8.150 nan 0.000 0.442 243 Y N 0.083 119.959 120.300 -0.708 0.000 2.224 243 Y HA -0.110 4.439 4.550 -0.000 0.000 0.289 243 Y C 2.916 178.646 175.900 -0.283 0.000 1.146 243 Y CA 0.458 58.307 58.100 -0.419 0.000 1.182 243 Y CB -0.798 37.599 38.460 -0.105 0.000 0.983 243 Y HN 0.344 nan 8.280 nan 0.000 0.524 244 A N 0.143 122.910 122.820 -0.089 0.000 1.858 244 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 244 A C 2.347 179.860 177.584 -0.117 0.000 1.190 244 A CA 1.939 53.940 52.037 -0.060 0.000 0.617 244 A CB -0.620 18.345 19.000 -0.058 0.000 0.827 244 A HN 0.404 nan 8.150 nan 0.000 0.443 245 R N -1.546 118.811 120.500 -0.239 0.000 2.083 245 R HA -0.180 4.160 4.340 -0.000 0.000 0.237 245 R C 2.069 178.306 176.300 -0.105 0.000 1.137 245 R CA 1.710 57.691 56.100 -0.198 0.000 0.951 245 R CB -0.353 29.771 30.300 -0.294 0.000 0.851 245 R HN 0.742 nan 8.270 nan 0.000 0.434 246 W N 0.210 121.368 121.300 -0.236 0.000 2.363 246 W HA 0.031 4.691 4.660 -0.000 0.000 0.296 246 W C 2.341 178.741 176.519 -0.197 0.000 1.212 246 W CA 0.627 57.764 57.345 -0.348 0.000 1.260 246 W CB -0.924 27.999 29.460 -0.896 0.000 1.131 246 W HN 0.213 nan 8.180 nan 0.000 0.530 247 A N -0.134 122.712 122.820 0.043 0.000 1.929 247 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 247 A C 1.992 179.644 177.584 0.113 0.000 1.176 247 A CA 1.638 53.772 52.037 0.162 0.000 0.628 247 A CB -0.741 18.359 19.000 0.167 0.000 0.816 247 A HN 0.320 nan 8.150 nan 0.000 0.444 248 E N -1.131 119.107 120.200 0.064 0.000 2.031 248 E HA -0.043 4.307 4.350 -0.000 0.000 0.193 248 E C 1.348 177.984 176.600 0.060 0.000 0.994 248 E CA 1.111 57.541 56.400 0.050 0.000 0.800 248 E CB -0.242 29.471 29.700 0.023 0.000 0.752 248 E HN 0.765 nan 8.360 nan 0.000 0.447 249 G N 0.823 109.667 108.800 0.073 0.000 2.132 249 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.234 249 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.234 249 G C 0.608 175.542 174.900 0.057 0.000 0.989 249 G CA 0.690 45.836 45.100 0.075 0.000 0.676 249 G HN 0.416 nan 8.290 nan 0.000 0.522 250 Q N -0.242 119.588 119.800 0.049 0.000 2.096 250 Q HA 0.252 4.592 4.340 -0.000 0.000 0.204 250 Q C 1.913 177.938 176.000 0.042 0.000 0.982 250 Q CA 2.361 58.187 55.803 0.037 0.000 0.850 250 Q CB -0.224 28.530 28.738 0.027 0.000 0.901 250 Q HN 2.100 nan 8.270 nan 0.000 0.422 251 G N 0.286 109.121 108.800 0.059 0.000 2.681 251 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.220 251 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.220 251 G C -0.949 173.982 174.900 0.052 0.000 1.353 251 G CA -0.009 45.127 45.100 0.059 0.000 0.872 251 G HN 0.343 nan 8.290 nan 0.000 0.557 252 K N -0.864 119.563 120.400 0.045 0.000 2.495 252 K HA 0.704 5.024 4.320 -0.000 0.000 0.268 252 K C 0.246 176.861 176.600 0.026 0.000 1.008 252 K CA -0.321 55.989 56.287 0.037 0.000 0.882 252 K CB 1.778 34.307 32.500 0.048 0.000 1.443 252 K HN 1.548 nan 8.250 nan 0.000 0.447 253 A N 2.984 125.815 122.820 0.018 0.000 3.052 253 A HA 0.095 4.415 4.320 -0.000 0.000 0.266 253 A C -0.210 177.378 177.584 0.006 0.000 1.855 253 A CA 0.445 52.487 52.037 0.008 0.000 1.473 253 A CB -0.596 18.406 19.000 0.003 0.000 1.038 253 A HN 0.482 nan 8.150 nan 0.000 0.619 254 K N 0.652 121.059 120.400 0.012 0.000 2.469 254 K HA 0.744 5.064 4.320 -0.000 0.000 0.254 254 K C -1.368 175.241 176.600 0.015 0.000 0.939 254 K CA -0.477 55.817 56.287 0.013 0.000 0.812 254 K CB 2.109 34.624 32.500 0.025 0.000 1.301 254 K HN 0.433 nan 8.250 nan 0.000 0.433 255 A N 2.599 125.426 122.820 0.012 0.000 2.393 255 A HA 0.591 4.911 4.320 -0.000 0.000 0.306 255 A C -1.458 176.153 177.584 0.046 0.000 1.050 255 A CA -0.680 51.370 52.037 0.022 0.000 0.724 255 A CB 1.798 20.798 19.000 0.001 0.000 1.248 255 A HN 0.345 nan 8.150 nan 0.000 0.424 256 V N 3.443 123.406 119.914 0.081 0.000 2.417 256 V HA 0.425 4.545 4.120 -0.000 0.000 0.291 256 V C -0.450 175.742 176.094 0.162 0.000 1.024 256 V CA -0.183 62.203 62.300 0.144 0.000 0.861 256 V CB 1.336 33.266 31.823 0.179 0.000 0.985 256 V HN 0.731 nan 8.190 nan 0.000 0.436 257 I N 4.571 125.257 120.570 0.194 0.000 2.355 257 I HA 0.711 4.881 4.170 -0.000 0.000 0.288 257 I C 0.197 176.524 176.117 0.349 0.000 0.999 257 I CA -0.356 61.093 61.300 0.249 0.000 1.163 257 I CB 1.678 39.793 38.000 0.192 0.000 1.316 257 I HN 0.671 nan 8.210 nan 0.000 0.454 258 A N 7.056 130.069 122.820 0.321 0.000 2.342 258 A HA 0.902 5.222 4.320 -0.000 0.000 0.323 258 A C -1.146 176.599 177.584 0.268 0.000 1.125 258 A CA -0.345 51.862 52.037 0.284 0.000 0.785 258 A CB 1.181 20.268 19.000 0.144 0.000 1.221 258 A HN 0.767 nan 8.150 nan 0.000 0.463 259 Y N -0.550 119.790 120.300 0.068 0.000 2.895 259 Y HA 0.817 5.367 4.550 -0.000 0.000 0.339 259 Y C -1.620 174.284 175.900 0.007 0.000 1.363 259 Y CA -1.014 57.081 58.100 -0.009 0.000 1.085 259 Y CB 0.877 39.377 38.460 0.067 0.000 1.500 259 Y HN 0.569 nan 8.280 nan 0.000 0.442 260 D N -0.500 119.873 120.400 -0.045 0.000 2.648 260 D HA 0.564 5.204 4.640 -0.000 0.000 0.244 260 D C -1.629 174.756 176.300 0.142 0.000 1.244 260 D CA 0.021 53.941 54.000 -0.134 0.000 0.772 260 D CB 2.721 43.420 40.800 -0.168 0.000 1.379 260 D HN 0.930 nan 8.370 nan 0.000 0.428 261 T N -1.494 113.116 114.554 0.093 0.000 2.812 261 T HA 0.507 4.857 4.350 -0.000 0.000 0.294 261 T C 0.807 175.470 174.700 -0.062 0.000 1.159 261 T CA -0.642 61.508 62.100 0.082 0.000 1.008 261 T CB 1.787 70.752 68.868 0.161 0.000 1.289 261 T HN 0.341 nan 8.240 nan 0.000 0.514 262 M N -1.411 118.106 119.600 -0.139 0.000 2.740 262 M HA 0.320 4.800 4.480 -0.000 0.000 0.253 262 M C 0.252 176.133 176.300 -0.698 0.000 1.341 262 M CA 0.533 55.551 55.300 -0.469 0.000 1.176 262 M CB 0.700 32.983 32.600 -0.529 0.000 1.310 262 M HN 0.679 nan 8.290 nan 0.000 0.531 263 W N 0.443 121.797 121.300 0.090 0.000 2.467 263 W HA 0.472 5.132 4.660 -0.000 0.000 0.369 263 W C 0.217 176.786 176.519 0.083 0.000 0.938 263 W CA -0.367 57.027 57.345 0.082 0.000 1.845 263 W CB 0.535 30.046 29.460 0.086 0.000 1.167 263 W HN 0.018 nan 8.180 nan 0.000 0.558 264 L N -1.353 120.002 121.223 0.219 0.000 4.892 264 L HA -0.398 3.942 4.340 -0.000 0.000 0.403 264 L C 1.615 178.580 176.870 0.159 0.000 0.913 264 L CA 0.836 55.784 54.840 0.181 0.000 1.653 264 L CB -2.013 40.140 42.059 0.158 0.000 1.780 264 L HN -0.067 nan 8.230 nan 0.000 0.597 265 S N -0.324 115.485 115.700 0.181 0.000 2.355 265 S HA -0.123 4.347 4.470 -0.000 0.000 0.222 265 S C 1.751 176.432 174.600 0.135 0.000 1.031 265 S CA 2.099 60.388 58.200 0.147 0.000 0.993 265 S CB -0.134 63.165 63.200 0.164 0.000 0.859 265 S HN 0.590 nan 8.310 nan 0.000 0.453 266 T N 1.634 116.289 114.554 0.168 0.000 2.833 266 T HA -0.121 4.229 4.350 -0.000 0.000 0.269 266 T C 1.745 176.513 174.700 0.113 0.000 1.054 266 T CA 1.362 63.588 62.100 0.211 0.000 1.135 266 T CB -0.233 68.772 68.868 0.229 0.000 0.869 266 T HN 0.551 nan 8.240 nan 0.000 0.466 267 E N 1.025 121.255 120.200 0.049 0.000 2.106 267 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 267 E C 2.064 178.609 176.600 -0.090 0.000 0.984 267 E CA 0.893 57.207 56.400 -0.143 0.000 0.806 267 E CB 0.047 29.813 29.700 0.110 0.000 0.750 267 E HN 0.388 nan 8.360 nan 0.000 0.458 268 K N -0.230 120.170 120.400 -0.000 0.000 2.148 268 K HA -0.066 4.254 4.320 -0.000 0.000 0.204 268 K C 2.133 178.731 176.600 -0.004 0.000 1.050 268 K CA 1.246 57.538 56.287 0.008 0.000 0.942 268 K CB -0.006 32.506 32.500 0.021 0.000 0.724 268 K HN 0.247 nan 8.250 nan 0.000 0.446 269 M N -0.032 119.546 119.600 -0.036 0.000 2.156 269 M HA -0.076 4.404 4.480 -0.000 0.000 0.264 269 M C 2.394 178.503 176.300 -0.319 0.000 1.067 269 M CA 1.247 56.470 55.300 -0.128 0.000 1.131 269 M CB -0.209 32.349 32.600 -0.070 0.000 1.368 269 M HN 0.175 nan 8.290 nan 0.000 0.416 270 A N -0.687 121.935 122.820 -0.330 0.000 1.940 270 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 270 A C 1.776 179.206 177.584 -0.258 0.000 1.176 270 A CA 2.098 53.888 52.037 -0.413 0.000 0.631 270 A CB -1.083 17.616 19.000 -0.502 0.000 0.814 270 A HN 0.572 nan 8.150 nan 0.000 0.446 271 H N -0.532 118.405 119.070 -0.222 0.000 2.357 271 H HA 0.122 4.678 4.556 -0.000 0.000 0.301 271 H C 2.209 177.482 175.328 -0.093 0.000 1.082 271 H CA 1.660 57.633 56.048 -0.125 0.000 1.342 271 H CB -0.105 29.611 29.762 -0.077 0.000 1.389 271 H HN 0.416 nan 8.280 nan 0.000 0.511 272 A N 0.443 123.273 122.820 0.017 0.000 1.873 272 A HA -0.092 4.228 4.320 -0.000 0.000 0.215 272 A C 2.417 179.950 177.584 -0.086 0.000 1.186 272 A CA 1.376 53.431 52.037 0.029 0.000 0.616 272 A CB -0.869 18.158 19.000 0.046 0.000 0.823 272 A HN 0.448 nan 8.150 nan 0.000 0.442 273 L N -1.116 119.987 121.223 -0.201 0.000 2.043 273 L HA -0.259 4.081 4.340 -0.000 0.000 0.212 273 L C 2.830 179.559 176.870 -0.236 0.000 1.075 273 L CA 2.045 56.733 54.840 -0.253 0.000 0.752 273 L CB -0.468 41.365 42.059 -0.377 0.000 0.891 273 L HN 0.616 nan 8.230 nan 0.000 0.432 274 M N -0.182 119.274 119.600 -0.240 0.000 2.086 274 M HA -0.245 4.235 4.480 -0.000 0.000 0.261 274 M C 1.718 177.879 176.300 -0.232 0.000 1.067 274 M CA 1.975 57.135 55.300 -0.232 0.000 1.116 274 M CB -0.173 32.258 32.600 -0.281 0.000 1.348 274 M HN 0.145 nan 8.290 nan 0.000 0.407 275 D N 0.201 120.465 120.400 -0.227 0.000 2.123 275 D HA -0.109 4.531 4.640 -0.000 0.000 0.196 275 D C 1.958 178.107 176.300 -0.252 0.000 0.992 275 D CA 1.698 55.624 54.000 -0.122 0.000 0.833 275 D CB -0.719 40.129 40.800 0.080 0.000 0.954 275 D HN 0.627 nan 8.370 nan 0.000 0.455 276 G N 0.393 108.887 108.800 -0.510 0.000 2.402 276 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.216 276 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.216 276 G C 1.791 176.425 174.900 -0.444 0.000 1.162 276 G CA 0.239 44.800 45.100 -0.898 0.000 0.777 276 G HN 0.245 nan 8.290 nan 0.000 0.539 277 L N 0.190 121.241 121.223 -0.286 0.000 2.017 277 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 277 L C 3.017 179.801 176.870 -0.144 0.000 1.073 277 L CA 0.579 55.310 54.840 -0.182 0.000 0.745 277 L CB -0.378 41.598 42.059 -0.139 0.000 0.894 277 L HN 0.095 nan 8.230 nan 0.000 0.432 278 V N -0.186 119.645 119.914 -0.139 0.000 2.358 278 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 278 V C 2.720 178.769 176.094 -0.074 0.000 1.047 278 V CA 1.698 63.944 62.300 -0.091 0.000 1.035 278 V CB -0.970 30.806 31.823 -0.078 0.000 0.658 278 V HN 0.484 nan 8.190 nan 0.000 0.452 279 A N 0.711 123.474 122.820 -0.096 0.000 1.940 279 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 279 A C 2.207 179.755 177.584 -0.061 0.000 1.176 279 A CA 1.840 53.845 52.037 -0.052 0.000 0.631 279 A CB -1.032 17.937 19.000 -0.051 0.000 0.814 279 A HN 0.581 nan 8.150 nan 0.000 0.446 280 G N -1.802 106.935 108.800 -0.105 0.000 3.061 280 G HA2 0.375 4.335 3.960 -0.000 0.000 0.208 280 G HA3 0.375 4.335 3.960 -0.000 0.000 0.208 280 G C 1.062 175.932 174.900 -0.050 0.000 1.175 280 G CA 0.486 45.540 45.100 -0.076 0.000 0.812 280 G HN 1.659 nan 8.290 nan 0.000 0.523 281 G N -1.636 107.139 108.800 -0.043 0.000 2.149 281 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.235 281 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.235 281 G C 0.205 175.088 174.900 -0.028 0.000 1.018 281 G CA 0.046 45.130 45.100 -0.028 0.000 0.728 281 G HN 0.544 nan 8.290 nan 0.000 0.508 282 C N 0.177 119.453 119.300 -0.040 0.000 2.391 282 C HA 0.689 5.149 4.460 -0.000 0.000 0.339 282 C C 0.705 175.675 174.990 -0.033 0.000 1.205 282 C CA -0.717 58.280 59.018 -0.035 0.000 1.937 282 C CB 1.541 29.254 27.740 -0.046 0.000 2.341 282 C HN 0.605 nan 8.230 nan 0.000 0.516 283 E N 1.868 122.056 120.200 -0.020 0.000 2.301 283 E HA 0.558 4.908 4.350 -0.000 0.000 0.275 283 E C -1.379 175.206 176.600 -0.025 0.000 1.030 283 E CA -0.176 56.212 56.400 -0.020 0.000 0.852 283 E CB 0.955 30.652 29.700 -0.005 0.000 1.060 283 E HN 0.508 nan 8.360 nan 0.000 0.401 284 V N 4.484 124.373 119.914 -0.040 0.000 2.656 284 V HA 0.379 4.499 4.120 -0.000 0.000 0.307 284 V C -0.512 175.541 176.094 -0.069 0.000 1.051 284 V CA -0.967 61.303 62.300 -0.049 0.000 0.893 284 V CB 1.979 33.757 31.823 -0.075 0.000 0.999 284 V HN 0.601 nan 8.190 nan 0.000 0.426 285 K N 4.269 124.627 120.400 -0.069 0.000 2.358 285 K HA 0.573 4.893 4.320 -0.000 0.000 0.260 285 K C -1.209 175.234 176.600 -0.261 0.000 0.956 285 K CA -0.388 55.785 56.287 -0.190 0.000 0.834 285 K CB 2.409 34.870 32.500 -0.065 0.000 1.102 285 K HN 0.607 nan 8.250 nan 0.000 0.431 286 L N 4.057 125.045 121.223 -0.392 0.000 2.305 286 L HA 0.514 4.854 4.340 -0.000 0.000 0.284 286 L C -1.414 175.237 176.870 -0.365 0.000 1.013 286 L CA -0.742 53.977 54.840 -0.201 0.000 0.819 286 L CB 0.447 42.479 42.059 -0.046 0.000 1.227 286 L HN 0.399 nan 8.230 nan 0.000 0.417 287 F N 4.309 124.344 119.950 0.142 0.000 2.460 287 F HA 0.373 4.900 4.527 -0.000 0.000 0.341 287 F C 0.056 175.798 175.800 -0.095 0.000 1.130 287 F CA -0.744 57.281 58.000 0.042 0.000 0.962 287 F CB 1.558 40.562 39.000 0.005 0.000 1.171 287 F HN 0.316 nan 8.300 nan 0.000 0.436 288 K N 4.670 125.046 120.400 -0.041 0.000 2.273 288 K HA 0.299 4.619 4.320 -0.000 0.000 0.287 288 K C 0.829 177.315 176.600 -0.191 0.000 1.089 288 K CA -0.195 55.830 56.287 -0.436 0.000 0.909 288 K CB 0.516 32.832 32.500 -0.308 0.000 1.123 288 K HN 0.825 nan 8.250 nan 0.000 0.473 289 L N 2.545 123.639 121.223 -0.215 0.000 2.129 289 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 289 L C 1.963 178.775 176.870 -0.097 0.000 1.087 289 L CA 1.524 56.292 54.840 -0.120 0.000 0.757 289 L CB -0.501 41.485 42.059 -0.122 0.000 0.896 289 L HN 0.695 nan 8.230 nan 0.000 0.434 290 S N -2.113 113.519 115.700 -0.113 0.000 2.660 290 S HA 0.020 4.490 4.470 -0.000 0.000 0.223 290 S C 1.080 175.649 174.600 -0.052 0.000 0.963 290 S CA 0.125 58.277 58.200 -0.079 0.000 0.932 290 S CB 0.502 63.650 63.200 -0.088 0.000 0.775 290 S HN 0.214 nan 8.310 nan 0.000 0.531 291 V N 0.286 120.175 119.914 -0.041 0.000 3.415 291 V HA 0.349 4.469 4.120 -0.000 0.000 0.315 291 V C -0.249 175.857 176.094 0.020 0.000 1.516 291 V CA -0.040 62.253 62.300 -0.011 0.000 1.122 291 V CB 0.762 32.576 31.823 -0.016 0.000 0.988 291 V HN 0.438 nan 8.190 nan 0.000 0.474 292 S N 0.354 116.064 115.700 0.018 0.000 2.600 292 S HA 0.525 4.995 4.470 -0.000 0.000 0.300 292 S C -1.094 173.493 174.600 -0.022 0.000 1.087 292 S CA -0.439 57.787 58.200 0.043 0.000 0.965 292 S CB 2.246 65.511 63.200 0.109 0.000 1.089 292 S HN 0.386 nan 8.310 nan 0.000 0.496 293 D N 0.662 121.042 120.400 -0.032 0.000 2.313 293 D HA 0.214 4.854 4.640 -0.000 0.000 0.239 293 D C 1.142 177.344 176.300 -0.164 0.000 1.142 293 D CA -0.384 53.592 54.000 -0.041 0.000 0.847 293 D CB 0.628 41.466 40.800 0.063 0.000 1.082 293 D HN 0.429 nan 8.370 nan 0.000 0.480 294 R N 3.330 123.740 120.500 -0.151 0.000 2.133 294 R HA -0.195 4.145 4.340 -0.000 0.000 0.247 294 R C 0.987 177.133 176.300 -0.256 0.000 1.151 294 R CA 1.422 57.403 56.100 -0.198 0.000 0.971 294 R CB 0.053 30.270 30.300 -0.138 0.000 0.866 294 R HN 0.539 nan 8.270 nan 0.000 0.447 295 N N 0.464 118.994 118.700 -0.285 0.000 2.270 295 N HA -0.125 4.615 4.740 -0.000 0.000 0.181 295 N C 1.018 176.312 175.510 -0.360 0.000 1.016 295 N CA 1.056 53.863 53.050 -0.405 0.000 0.870 295 N CB -0.214 37.864 38.487 -0.681 0.000 0.979 295 N HN 0.264 nan 8.380 nan 0.000 0.431 296 D N 0.664 120.887 120.400 -0.295 0.000 2.183 296 D HA -0.028 4.612 4.640 -0.000 0.000 0.203 296 D C 2.076 178.161 176.300 -0.358 0.000 0.969 296 D CA 0.360 54.224 54.000 -0.225 0.000 0.842 296 D CB 0.074 40.829 40.800 -0.074 0.000 0.957 296 D HN -0.007 nan 8.370 nan 0.000 0.484 297 V N 1.511 121.093 119.914 -0.554 0.000 2.307 297 V HA -0.189 3.931 4.120 -0.000 0.000 0.245 297 V C 2.475 178.357 176.094 -0.353 0.000 1.045 297 V CA 0.868 62.721 62.300 -0.745 0.000 1.024 297 V CB -0.163 31.239 31.823 -0.702 0.000 0.651 297 V HN 0.178 nan 8.190 nan 0.000 0.449 298 I N 0.538 120.943 120.570 -0.274 0.000 2.264 298 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 298 I C 2.471 178.487 176.117 -0.168 0.000 1.111 298 I CA 1.961 63.145 61.300 -0.192 0.000 1.382 298 I CB -1.139 36.746 38.000 -0.191 0.000 1.060 298 I HN 0.435 nan 8.210 nan 0.000 0.418 299 K N 1.025 121.314 120.400 -0.185 0.000 2.147 299 K HA -0.192 4.128 4.320 -0.000 0.000 0.205 299 K C 1.804 178.334 176.600 -0.117 0.000 1.049 299 K CA 1.304 57.497 56.287 -0.157 0.000 0.936 299 K CB 0.116 32.534 32.500 -0.137 0.000 0.722 299 K HN 0.210 nan 8.250 nan 0.000 0.446 300 E N 0.663 120.822 120.200 -0.069 0.000 2.216 300 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 300 E C 1.993 178.595 176.600 0.004 0.000 0.988 300 E CA 0.797 57.207 56.400 0.017 0.000 0.834 300 E CB -0.018 29.779 29.700 0.161 0.000 0.772 300 E HN 0.480 nan 8.360 nan 0.000 0.479 301 I N 0.942 121.495 120.570 -0.029 0.000 2.493 301 I HA -0.220 3.950 4.170 -0.000 0.000 0.254 301 I C 2.382 178.478 176.117 -0.035 0.000 1.160 301 I CA 0.237 61.525 61.300 -0.021 0.000 1.445 301 I CB -0.180 37.797 38.000 -0.038 0.000 1.086 301 I HN 0.072 nan 8.210 nan 0.000 0.433 302 L N 0.950 122.127 121.223 -0.077 0.000 2.043 302 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 302 L C 1.839 178.681 176.870 -0.046 0.000 1.075 302 L CA 2.110 56.895 54.840 -0.093 0.000 0.752 302 L CB -0.632 41.287 42.059 -0.234 0.000 0.891 302 L HN 0.154 nan 8.230 nan 0.000 0.432 303 D N -0.326 120.051 120.400 -0.038 0.000 2.289 303 D HA 0.161 4.801 4.640 -0.000 0.000 0.207 303 D C 0.883 177.204 176.300 0.035 0.000 0.966 303 D CA 0.811 54.827 54.000 0.026 0.000 0.868 303 D CB -0.040 40.781 40.800 0.035 0.000 0.943 303 D HN 0.448 nan 8.370 nan 0.000 0.514 304 A N 0.334 123.169 122.820 0.024 0.000 2.407 304 A HA 0.214 4.534 4.320 -0.000 0.000 0.248 304 A C 1.173 178.773 177.584 0.026 0.000 1.082 304 A CA -0.075 51.979 52.037 0.029 0.000 0.785 304 A CB 0.502 19.522 19.000 0.035 0.000 1.020 304 A HN 0.066 nan 8.150 nan 0.000 0.489 305 R N 0.497 121.011 120.500 0.023 0.000 2.265 305 R HA 0.311 4.651 4.340 -0.000 0.000 0.194 305 R C 0.252 176.562 176.300 0.017 0.000 0.931 305 R CA 0.861 56.973 56.100 0.019 0.000 1.032 305 R CB 0.386 30.695 30.300 0.016 0.000 0.980 305 R HN 0.745 nan 8.270 nan 0.000 0.497 306 A N 0.737 123.569 122.820 0.020 0.000 2.449 306 A HA 0.610 4.930 4.320 -0.000 0.000 0.302 306 A C -1.044 176.562 177.584 0.036 0.000 1.048 306 A CA -0.525 51.526 52.037 0.022 0.000 0.708 306 A CB 2.063 21.071 19.000 0.014 0.000 1.274 306 A HN -0.043 nan 8.150 nan 0.000 0.410 307 V N 3.219 123.158 119.914 0.042 0.000 2.447 307 V HA 0.398 4.518 4.120 -0.000 0.000 0.292 307 V C -0.652 175.492 176.094 0.082 0.000 1.021 307 V CA -0.242 62.093 62.300 0.058 0.000 0.850 307 V CB 1.136 32.980 31.823 0.036 0.000 1.005 307 V HN 0.744 nan 8.190 nan 0.000 0.426 308 L N 5.189 126.490 121.223 0.130 0.000 2.296 308 L HA 0.746 5.086 4.340 -0.000 0.000 0.286 308 L C -0.655 176.354 176.870 0.232 0.000 1.023 308 L CA -0.823 54.146 54.840 0.214 0.000 0.812 308 L CB 1.842 44.066 42.059 0.274 0.000 1.223 308 L HN 0.324 nan 8.230 nan 0.000 0.421 309 V N 1.829 121.809 119.914 0.111 0.000 2.487 309 V HA 0.767 4.887 4.120 -0.000 0.000 0.298 309 V C 0.406 176.193 176.094 -0.512 0.000 1.028 309 V CA -0.386 61.871 62.300 -0.072 0.000 0.860 309 V CB 1.794 33.579 31.823 -0.063 0.000 0.991 309 V HN 0.927 nan 8.190 nan 0.000 0.427 310 G N 2.050 110.394 108.800 -0.760 0.000 2.533 310 G HA2 0.746 4.706 3.960 -0.000 0.000 0.304 310 G HA3 0.746 4.706 3.960 -0.000 0.000 0.304 310 G C -0.986 173.642 174.900 -0.453 0.000 1.263 310 G CA -0.588 43.719 45.100 -1.321 0.000 0.964 310 G HN 0.890 nan 8.290 nan 0.000 0.479 311 S N 0.703 116.211 115.700 -0.320 0.000 2.580 311 S HA 0.674 5.144 4.470 -0.000 0.000 0.281 311 S C -3.087 171.479 174.600 -0.057 0.000 1.129 311 S CA -0.669 57.461 58.200 -0.115 0.000 0.862 311 S CB 2.018 65.149 63.200 -0.116 0.000 1.090 311 S HN 0.351 nan 8.310 nan 0.000 0.451 312 P HA 0.435 nan 4.420 nan 0.000 0.279 312 P C -0.896 176.385 177.300 -0.032 0.000 1.282 312 P CA -0.305 62.803 63.100 0.013 0.000 0.788 312 P CB 0.453 32.171 31.700 0.030 0.000 1.139 313 T N 0.778 115.299 114.554 -0.055 0.000 2.779 313 T HA 0.635 4.985 4.350 -0.000 0.000 0.280 313 T C -0.285 174.339 174.700 -0.127 0.000 0.987 313 T CA -0.278 61.756 62.100 -0.109 0.000 0.966 313 T CB 0.101 68.872 68.868 -0.163 0.000 0.933 313 T HN 0.290 nan 8.240 nan 0.000 0.442 314 I N 3.068 123.584 120.570 -0.089 0.000 2.582 314 I HA 0.356 4.526 4.170 -0.000 0.000 0.292 314 I C -0.622 175.474 176.117 -0.036 0.000 1.066 314 I CA -0.683 60.586 61.300 -0.052 0.000 1.053 314 I CB 1.276 39.269 38.000 -0.012 0.000 1.241 314 I HN 0.586 nan 8.210 nan 0.000 0.421 315 N N 6.881 125.584 118.700 0.005 0.000 2.707 315 N HA -0.255 4.485 4.740 -0.000 0.000 0.253 315 N C 0.056 175.568 175.510 0.003 0.000 0.998 315 N CA 1.307 54.382 53.050 0.040 0.000 0.751 315 N CB -1.156 37.358 38.487 0.045 0.000 0.920 315 N HN 0.866 nan 8.380 nan 0.000 0.539 316 N N -2.197 116.476 118.700 -0.045 0.000 2.778 316 N HA -0.200 4.540 4.740 -0.000 0.000 0.249 316 N C -0.289 175.183 175.510 -0.063 0.000 1.069 316 N CA 1.632 54.644 53.050 -0.063 0.000 0.831 316 N CB -0.518 37.959 38.487 -0.017 0.000 1.142 316 N HN 0.622 nan 8.380 nan 0.000 0.573 317 D N -0.037 120.328 120.400 -0.058 0.000 2.689 317 D HA 0.543 5.183 4.640 -0.000 0.000 0.255 317 D C 0.489 176.750 176.300 -0.064 0.000 1.113 317 D CA -0.568 53.400 54.000 -0.054 0.000 1.115 317 D CB 1.811 42.589 40.800 -0.036 0.000 1.334 317 D HN 0.060 nan 8.370 nan 0.000 0.621 318 I N -1.255 119.279 120.570 -0.060 0.000 3.110 318 I HA 0.327 4.497 4.170 -0.000 0.000 0.314 318 I C -0.108 175.975 176.117 -0.056 0.000 1.020 318 I CA -0.784 60.477 61.300 -0.065 0.000 1.169 318 I CB 0.560 38.519 38.000 -0.068 0.000 1.437 318 I HN 0.093 nan 8.210 nan 0.000 0.595 319 L N 3.464 124.652 121.223 -0.058 0.000 2.410 319 L HA 0.293 4.633 4.340 -0.000 0.000 0.273 319 L C -1.700 175.137 176.870 -0.055 0.000 1.152 319 L CA -1.811 52.996 54.840 -0.054 0.000 0.855 319 L CB 0.264 42.288 42.059 -0.059 0.000 1.129 319 L HN 0.462 nan 8.230 nan 0.000 0.463 320 P HA -0.130 nan 4.420 nan 0.000 0.221 320 P C 1.653 178.920 177.300 -0.054 0.000 1.145 320 P CA 0.731 63.802 63.100 -0.047 0.000 0.795 320 P CB 0.283 31.959 31.700 -0.039 0.000 0.775 321 V N -0.822 119.055 119.914 -0.061 0.000 2.720 321 V HA -0.148 3.972 4.120 -0.000 0.000 0.256 321 V C 2.159 178.209 176.094 -0.074 0.000 1.082 321 V CA 1.521 63.780 62.300 -0.068 0.000 1.101 321 V CB -0.778 30.998 31.823 -0.079 0.000 0.693 321 V HN 0.011 nan 8.190 nan 0.000 0.479 322 V N -1.067 118.803 119.914 -0.074 0.000 3.129 322 V HA -0.095 4.025 4.120 -0.000 0.000 0.259 322 V C 2.365 178.417 176.094 -0.069 0.000 1.116 322 V CA 1.355 63.609 62.300 -0.076 0.000 1.127 322 V CB 0.041 31.815 31.823 -0.081 0.000 0.742 322 V HN 0.519 nan 8.190 nan 0.000 0.474 323 S N 0.677 116.340 115.700 -0.062 0.000 2.353 323 S HA -0.135 4.335 4.470 -0.000 0.000 0.222 323 S C 0.015 174.581 174.600 -0.057 0.000 1.035 323 S CA 2.052 60.218 58.200 -0.056 0.000 1.025 323 S CB -1.172 61.998 63.200 -0.049 0.000 0.902 323 S HN 0.482 nan 8.310 nan 0.000 0.440 324 P HA -0.120 nan 4.420 nan 0.000 0.216 324 P C 1.664 178.923 177.300 -0.067 0.000 1.157 324 P CA 0.829 63.893 63.100 -0.060 0.000 0.880 324 P CB -0.097 31.567 31.700 -0.061 0.000 0.791 325 L N -1.049 120.129 121.223 -0.075 0.000 2.083 325 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 325 L C 2.097 178.925 176.870 -0.070 0.000 1.083 325 L CA 1.889 56.680 54.840 -0.081 0.000 0.752 325 L CB -0.952 41.056 42.059 -0.085 0.000 0.899 325 L HN 0.027 nan 8.230 nan 0.000 0.433 326 L N -0.601 120.584 121.223 -0.063 0.000 2.005 326 L HA -0.218 4.122 4.340 -0.000 0.000 0.207 326 L C 2.300 179.138 176.870 -0.054 0.000 1.072 326 L CA 1.318 56.124 54.840 -0.056 0.000 0.744 326 L CB -0.666 41.360 42.059 -0.055 0.000 0.895 326 L HN 0.219 nan 8.230 nan 0.000 0.433 327 D N -0.290 120.078 120.400 -0.052 0.000 2.218 327 D HA -0.202 4.438 4.640 -0.000 0.000 0.204 327 D C 1.564 177.832 176.300 -0.053 0.000 0.976 327 D CA 1.262 55.233 54.000 -0.048 0.000 0.853 327 D CB 0.020 40.794 40.800 -0.044 0.000 0.939 327 D HN 0.328 nan 8.370 nan 0.000 0.481 328 D N -0.282 120.082 120.400 -0.060 0.000 2.194 328 D HA 0.001 4.641 4.640 -0.000 0.000 0.204 328 D C 2.215 178.470 176.300 -0.075 0.000 0.964 328 D CA 0.327 54.286 54.000 -0.067 0.000 0.846 328 D CB 0.155 40.909 40.800 -0.076 0.000 0.962 328 D HN 0.108 nan 8.370 nan 0.000 0.490 329 L N -0.526 120.655 121.223 -0.070 0.000 2.131 329 L HA -0.059 4.281 4.340 -0.000 0.000 0.206 329 L C 2.328 179.158 176.870 -0.066 0.000 1.087 329 L CA 0.314 55.113 54.840 -0.069 0.000 0.767 329 L CB -0.117 41.907 42.059 -0.058 0.000 0.917 329 L HN 0.016 nan 8.230 nan 0.000 0.441 330 V N 0.202 120.082 119.914 -0.058 0.000 2.295 330 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 330 V C 2.595 178.652 176.094 -0.062 0.000 1.049 330 V CA 2.146 64.415 62.300 -0.052 0.000 1.024 330 V CB -1.188 30.609 31.823 -0.044 0.000 0.648 330 V HN 0.570 nan 8.190 nan 0.000 0.447 331 G N -0.577 108.184 108.800 -0.066 0.000 2.408 331 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.217 331 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.217 331 G C 1.474 176.303 174.900 -0.118 0.000 1.150 331 G CA 0.574 45.628 45.100 -0.076 0.000 0.776 331 G HN 0.487 nan 8.290 nan 0.000 0.542 332 L N -0.494 120.654 121.223 -0.124 0.000 2.552 332 L HA 0.180 4.520 4.340 -0.000 0.000 0.227 332 L C 0.830 177.599 176.870 -0.168 0.000 1.146 332 L CA -0.198 54.540 54.840 -0.169 0.000 0.858 332 L CB -0.122 41.849 42.059 -0.146 0.000 0.969 332 L HN 0.179 nan 8.230 nan 0.000 0.451 333 R N -0.596 119.830 120.500 -0.123 0.000 3.022 333 R HA -0.157 4.183 4.340 -0.000 0.000 0.248 333 R C -2.245 174.009 176.300 -0.078 0.000 0.874 333 R CA -0.487 55.555 56.100 -0.095 0.000 0.626 333 R CB -1.714 28.523 30.300 -0.105 0.000 1.255 333 R HN 0.193 nan 8.270 nan 0.000 0.496 334 P HA -0.071 nan 4.420 nan 0.000 0.265 334 P C -0.298 176.991 177.300 -0.018 0.000 1.193 334 P CA 0.238 63.315 63.100 -0.037 0.000 0.765 334 P CB 0.624 32.305 31.700 -0.032 0.000 0.823 335 K N 3.802 124.203 120.400 0.001 0.000 2.183 335 K HA 0.201 4.521 4.320 -0.000 0.000 0.274 335 K C 0.058 176.670 176.600 0.020 0.000 1.009 335 K CA -0.451 55.845 56.287 0.014 0.000 0.888 335 K CB 0.058 32.577 32.500 0.032 0.000 1.078 335 K HN 0.393 nan 8.250 nan 0.000 0.459 336 N N 3.034 121.743 118.700 0.016 0.000 2.746 336 N HA -0.139 4.601 4.740 -0.000 0.000 0.250 336 N C -1.777 173.742 175.510 0.015 0.000 1.055 336 N CA 0.887 53.947 53.050 0.017 0.000 0.699 336 N CB -0.414 38.087 38.487 0.023 0.000 0.919 336 N HN 0.558 nan 8.380 nan 0.000 0.548 337 K N -0.049 120.357 120.400 0.010 0.000 2.259 337 K HA 0.612 4.932 4.320 -0.000 0.000 0.252 337 K C -0.259 176.347 176.600 0.010 0.000 0.936 337 K CA -0.818 55.475 56.287 0.010 0.000 0.810 337 K CB 2.125 34.629 32.500 0.007 0.000 1.143 337 K HN 0.013 nan 8.250 nan 0.000 0.427 338 V N 0.874 120.795 119.914 0.012 0.000 2.630 338 V HA 0.755 4.875 4.120 -0.000 0.000 0.305 338 V C 0.555 176.659 176.094 0.017 0.000 1.046 338 V CA -0.379 61.928 62.300 0.012 0.000 0.934 338 V CB 1.816 33.645 31.823 0.009 0.000 1.003 338 V HN 0.975 nan 8.190 nan 0.000 0.451 339 G N 2.418 111.231 108.800 0.020 0.000 2.788 339 G HA2 0.767 4.727 3.960 -0.000 0.000 0.293 339 G HA3 0.767 4.727 3.960 -0.000 0.000 0.293 339 G C -2.051 172.876 174.900 0.045 0.000 1.392 339 G CA -0.613 44.508 45.100 0.034 0.000 0.810 339 G HN 0.748 nan 8.290 nan 0.000 0.508 340 L N -0.884 120.383 121.223 0.074 0.000 2.643 340 L HA 0.776 5.116 4.340 -0.000 0.000 0.256 340 L C -0.636 176.327 176.870 0.155 0.000 0.931 340 L CA -0.313 54.589 54.840 0.103 0.000 0.895 340 L CB 1.608 43.734 42.059 0.112 0.000 1.430 340 L HN 1.313 nan 8.230 nan 0.000 0.419 341 A N 3.274 126.171 122.820 0.129 0.000 2.320 341 A HA 0.977 5.297 4.320 -0.000 0.000 0.334 341 A C -1.100 176.607 177.584 0.204 0.000 1.147 341 A CA -0.208 51.874 52.037 0.075 0.000 0.820 341 A CB 0.882 19.880 19.000 -0.003 0.000 1.218 341 A HN 1.141 nan 8.150 nan 0.000 0.482 342 F N -1.298 118.662 119.950 0.015 0.000 2.779 342 F HA 0.889 5.416 4.527 -0.000 0.000 0.316 342 F C -0.031 175.789 175.800 0.032 0.000 1.164 342 F CA -0.349 57.663 58.000 0.019 0.000 0.924 342 F CB 0.966 39.975 39.000 0.014 0.000 1.348 342 F HN 1.541 nan 8.300 nan 0.000 0.467 343 G N -0.214 108.762 108.800 0.294 0.000 2.350 343 G HA2 0.617 4.577 3.960 -0.000 0.000 0.304 343 G HA3 0.617 4.577 3.960 -0.000 0.000 0.304 343 G C -2.099 172.915 174.900 0.191 0.000 1.421 343 G CA -0.259 44.943 45.100 0.169 0.000 0.934 343 G HN 1.528 nan 8.290 nan 0.000 0.632 344 A N -0.664 122.250 122.820 0.156 0.000 2.263 344 A HA 1.117 5.437 4.320 -0.000 0.000 0.318 344 A C -0.528 177.141 177.584 0.143 0.000 1.111 344 A CA -0.061 52.056 52.037 0.132 0.000 0.901 344 A CB 1.245 20.300 19.000 0.092 0.000 1.280 344 A HN 2.322 nan 8.150 nan 0.000 0.503 345 Y N -4.548 115.664 120.300 -0.147 0.000 2.702 345 Y HA 0.585 5.135 4.550 -0.000 0.000 0.336 345 Y C 0.425 175.987 175.900 -0.564 0.000 1.203 345 Y CA -0.395 57.510 58.100 -0.325 0.000 1.072 345 Y CB 0.755 39.021 38.460 -0.324 0.000 1.327 345 Y HN 0.744 nan 8.280 nan 0.000 0.456 346 G N -0.437 107.845 108.800 -0.863 0.000 2.673 346 G HA2 0.233 4.193 3.960 -0.000 0.000 0.208 346 G HA3 0.233 4.193 3.960 -0.000 0.000 0.208 346 G C 0.152 174.589 174.900 -0.771 0.000 1.128 346 G CA 0.519 44.710 45.100 -1.514 0.000 0.805 346 G HN 1.003 nan 8.290 nan 0.000 0.526 347 W N -2.285 118.853 121.300 -0.271 0.000 5.384 347 W HA 0.382 5.042 4.660 0.000 0.000 0.169 347 W C 1.918 178.495 176.519 0.097 0.000 2.358 347 W CA 0.659 57.964 57.345 -0.067 0.000 2.043 347 W CB -0.156 29.278 29.460 -0.043 0.000 0.884 347 W HN -0.031 nan 8.180 nan 0.000 1.055 348 G N 0.730 109.571 108.800 0.069 0.000 2.459 348 G HA2 0.398 4.358 3.960 -0.000 0.000 0.213 348 G HA3 0.398 4.358 3.960 -0.000 0.000 0.213 348 G C 0.971 175.735 174.900 -0.226 0.000 1.155 348 G CA 1.305 46.416 45.100 0.018 0.000 0.811 348 G HN 1.080 nan 8.290 nan 0.000 0.534 349 G N -1.659 106.937 108.800 -0.340 0.000 2.660 349 G HA2 0.399 4.359 3.960 -0.000 0.000 0.215 349 G HA3 0.399 4.359 3.960 -0.000 0.000 0.215 349 G C 0.691 175.426 174.900 -0.275 0.000 1.345 349 G CA 0.514 45.355 45.100 -0.432 0.000 0.877 349 G HN 1.744 nan 8.290 nan 0.000 0.549 350 G N -3.110 105.549 108.800 -0.235 0.000 3.382 350 G HA2 0.382 4.342 3.960 -0.000 0.000 0.214 350 G HA3 0.382 4.342 3.960 -0.000 0.000 0.214 350 G C 1.580 176.406 174.900 -0.123 0.000 1.025 350 G CA 1.437 46.445 45.100 -0.153 0.000 0.869 350 G HN 2.300 nan 8.290 nan 0.000 0.458 351 A N 0.302 123.047 122.820 -0.125 0.000 2.014 351 A HA 0.182 4.502 4.320 -0.000 0.000 0.218 351 A C 2.064 179.591 177.584 -0.095 0.000 1.163 351 A CA 2.396 54.374 52.037 -0.099 0.000 0.652 351 A CB -0.284 18.662 19.000 -0.091 0.000 0.808 351 A HN 0.491 nan 8.150 nan 0.000 0.449 352 Q N 0.202 119.939 119.800 -0.105 0.000 2.124 352 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 352 Q C 2.057 178.013 176.000 -0.073 0.000 0.977 352 Q CA 1.754 57.507 55.803 -0.085 0.000 0.850 352 Q CB -0.150 28.532 28.738 -0.093 0.000 0.901 352 Q HN 0.498 nan 8.270 nan 0.000 0.429 353 K N 0.077 120.428 120.400 -0.082 0.000 1.991 353 K HA -0.123 4.197 4.320 -0.000 0.000 0.212 353 K C 2.079 178.645 176.600 -0.056 0.000 1.049 353 K CA 1.638 57.886 56.287 -0.066 0.000 0.932 353 K CB -0.491 31.968 32.500 -0.069 0.000 0.717 353 K HN 0.334 nan 8.250 nan 0.000 0.441 354 I N 1.311 121.845 120.570 -0.061 0.000 2.208 354 I HA -0.320 3.850 4.170 -0.000 0.000 0.245 354 I C 2.466 178.551 176.117 -0.054 0.000 1.097 354 I CA 1.041 62.309 61.300 -0.054 0.000 1.363 354 I CB -0.311 37.655 38.000 -0.057 0.000 1.051 354 I HN 0.142 nan 8.210 nan 0.000 0.413 355 L N 0.416 121.601 121.223 -0.062 0.000 1.989 355 L HA -0.249 4.091 4.340 -0.000 0.000 0.211 355 L C 2.582 179.424 176.870 -0.046 0.000 1.071 355 L CA 1.734 56.536 54.840 -0.063 0.000 0.749 355 L CB -0.529 41.482 42.059 -0.081 0.000 0.890 355 L HN 0.263 nan 8.230 nan 0.000 0.431 356 E N -0.587 119.590 120.200 -0.039 0.000 2.150 356 E HA -0.265 4.085 4.350 -0.000 0.000 0.193 356 E C 2.015 178.599 176.600 -0.027 0.000 0.985 356 E CA 1.097 57.481 56.400 -0.027 0.000 0.814 356 E CB 0.004 29.690 29.700 -0.023 0.000 0.752 356 E HN 0.459 nan 8.360 nan 0.000 0.466 357 E N 1.128 121.309 120.200 -0.031 0.000 2.031 357 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 357 E C 2.095 178.678 176.600 -0.029 0.000 0.994 357 E CA 0.845 57.228 56.400 -0.029 0.000 0.800 357 E CB 0.133 29.814 29.700 -0.032 0.000 0.752 357 E HN 0.045 nan 8.360 nan 0.000 0.447 358 R N 0.342 120.822 120.500 -0.034 0.000 2.120 358 R HA -0.075 4.265 4.340 -0.000 0.000 0.234 358 R C 2.551 178.832 176.300 -0.032 0.000 1.123 358 R CA 0.726 56.804 56.100 -0.035 0.000 0.975 358 R CB -0.542 29.733 30.300 -0.041 0.000 0.866 358 R HN 0.379 nan 8.270 nan 0.000 0.446 359 L N 0.515 121.720 121.223 -0.029 0.000 2.093 359 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 359 L C 2.230 179.089 176.870 -0.019 0.000 1.085 359 L CA 1.381 56.208 54.840 -0.023 0.000 0.755 359 L CB -0.196 41.853 42.059 -0.016 0.000 0.904 359 L HN 0.142 nan 8.230 nan 0.000 0.435 360 K N -0.232 120.157 120.400 -0.018 0.000 2.116 360 K HA -0.035 4.285 4.320 -0.000 0.000 0.203 360 K C 2.120 178.709 176.600 -0.018 0.000 1.052 360 K CA 1.032 57.310 56.287 -0.015 0.000 0.952 360 K CB -0.132 32.359 32.500 -0.014 0.000 0.729 360 K HN 0.215 nan 8.250 nan 0.000 0.446 361 A N 1.059 123.866 122.820 -0.022 0.000 2.070 361 A HA -0.087 4.232 4.320 -0.000 0.000 0.220 361 A C 2.040 179.608 177.584 -0.027 0.000 1.159 361 A CA 1.759 53.781 52.037 -0.024 0.000 0.656 361 A CB -0.441 18.543 19.000 -0.026 0.000 0.800 361 A HN 0.310 nan 8.150 nan 0.000 0.453 362 A N -1.437 121.366 122.820 -0.028 0.000 2.307 362 A HA 0.347 4.667 4.320 -0.000 0.000 0.218 362 A C 0.729 178.297 177.584 -0.027 0.000 1.228 362 A CA 0.308 52.326 52.037 -0.033 0.000 0.857 362 A CB -0.075 18.903 19.000 -0.036 0.000 0.897 362 A HN 0.256 nan 8.150 nan 0.000 0.495 363 K N -0.622 119.766 120.400 -0.020 0.000 3.096 363 K HA -0.172 4.147 4.320 -0.000 0.000 0.266 363 K C -0.532 176.061 176.600 -0.010 0.000 1.043 363 K CA 0.828 57.107 56.287 -0.014 0.000 0.758 363 K CB -2.416 30.076 32.500 -0.014 0.000 1.260 363 K HN 0.636 nan 8.250 nan 0.000 0.481 364 I N 1.017 121.581 120.570 -0.010 0.000 2.321 364 I HA 0.106 4.276 4.170 -0.000 0.000 0.291 364 I C 1.034 177.151 176.117 -0.001 0.000 0.998 364 I CA -0.529 60.769 61.300 -0.004 0.000 1.227 364 I CB 1.377 39.374 38.000 -0.004 0.000 1.368 364 I HN 0.047 nan 8.210 nan 0.000 0.466 365 E N 7.621 127.822 120.200 0.003 0.000 2.220 365 E HA 0.164 4.514 4.350 -0.000 0.000 0.272 365 E C -0.668 175.936 176.600 0.007 0.000 1.099 365 E CA -0.495 55.907 56.400 0.004 0.000 0.907 365 E CB 0.618 30.321 29.700 0.004 0.000 1.022 365 E HN 0.509 nan 8.360 nan 0.000 0.428 366 L N 5.972 127.199 121.223 0.007 0.000 2.534 366 L HA -0.023 4.317 4.340 -0.000 0.000 0.271 366 L C 1.500 178.377 176.870 0.011 0.000 1.178 366 L CA -0.159 54.688 54.840 0.012 0.000 0.907 366 L CB 0.201 42.265 42.059 0.009 0.000 1.164 366 L HN 0.693 nan 8.230 nan 0.000 0.482 367 I N 3.449 124.027 120.570 0.014 0.000 3.444 367 I HA 0.088 4.258 4.170 -0.000 0.000 0.287 367 I C 0.715 176.838 176.117 0.010 0.000 1.302 367 I CA 0.531 61.837 61.300 0.009 0.000 1.368 367 I CB -0.157 37.847 38.000 0.007 0.000 1.048 367 I HN 0.650 nan 8.210 nan 0.000 0.487 368 A N 0.600 123.428 122.820 0.014 0.000 2.480 368 A HA 0.290 4.610 4.320 -0.000 0.000 0.302 368 A C -0.269 177.324 177.584 0.015 0.000 1.151 368 A CA -0.641 51.404 52.037 0.014 0.000 0.907 368 A CB -0.357 18.653 19.000 0.017 0.000 1.487 368 A HN 0.246 nan 8.150 nan 0.000 0.396 369 E N 2.128 122.333 120.200 0.008 0.000 2.373 369 E HA 0.523 4.873 4.350 -0.000 0.000 0.267 369 E C -2.314 174.289 176.600 0.004 0.000 1.032 369 E CA -0.439 55.963 56.400 0.004 0.000 0.889 369 E CB 0.352 30.051 29.700 -0.002 0.000 0.984 369 E HN 0.390 nan 8.360 nan 0.000 0.425 370 P HA -0.085 nan 4.420 nan 0.000 0.015 370 P C -0.827 176.483 177.300 0.017 0.000 0.878 370 P CA 0.775 63.873 63.100 -0.002 0.000 1.035 370 P CB -0.535 31.162 31.700 -0.004 0.000 1.908 371 G N 2.736 111.554 108.800 0.030 0.000 2.616 371 G HA2 0.498 4.458 3.960 -0.000 0.000 0.268 371 G HA3 0.498 4.458 3.960 -0.000 0.000 0.268 371 G C -2.471 172.475 174.900 0.077 0.000 1.213 371 G CA -1.433 43.703 45.100 0.061 0.000 0.926 371 G HN 0.154 nan 8.290 nan 0.000 0.523 372 P HA 0.148 nan 4.420 nan 0.000 0.260 372 P C -0.121 177.264 177.300 0.143 0.000 1.185 372 P CA 0.604 63.764 63.100 0.099 0.000 0.763 372 P CB 0.828 32.568 31.700 0.067 0.000 0.776 373 T N 2.524 117.156 114.554 0.130 0.000 2.900 373 T HA 0.597 4.947 4.350 -0.000 0.000 0.295 373 T C -1.260 173.568 174.700 0.212 0.000 1.044 373 T CA -0.614 61.596 62.100 0.183 0.000 0.995 373 T CB 0.881 69.823 68.868 0.123 0.000 1.072 373 T HN -0.012 nan 8.240 nan 0.000 0.473 374 V N 4.174 124.223 119.914 0.226 0.000 2.841 374 V HA 0.520 4.640 4.120 -0.000 0.000 0.310 374 V C -0.504 175.480 176.094 -0.183 0.000 1.090 374 V CA -0.883 61.467 62.300 0.083 0.000 0.930 374 V CB 2.091 33.956 31.823 0.070 0.000 1.014 374 V HN 0.962 nan 8.190 nan 0.000 0.425 375 Q N 2.907 122.510 119.800 -0.328 0.000 2.331 375 Q HA 0.327 4.667 4.340 -0.000 0.000 0.257 375 Q C 0.024 175.878 176.000 -0.243 0.000 0.957 375 Q CA 0.068 55.420 55.803 -0.752 0.000 0.923 375 Q CB 0.627 28.971 28.738 -0.656 0.000 1.212 375 Q HN 0.758 nan 8.270 nan 0.000 0.443 376 W N 1.446 122.585 121.300 -0.269 0.000 1.673 376 W HA -0.410 4.250 4.660 -0.000 0.000 0.287 376 W C -0.297 176.193 176.519 -0.049 0.000 1.857 376 W CA 0.616 57.898 57.345 -0.105 0.000 2.204 376 W CB -1.220 28.197 29.460 -0.072 0.000 0.958 376 W HN 0.456 nan 8.180 nan 0.000 0.446 377 V N 0.849 120.903 119.914 0.234 0.000 2.823 377 V HA 0.475 4.595 4.120 -0.000 0.000 0.312 377 V C -2.181 173.965 176.094 0.087 0.000 1.072 377 V CA -1.637 60.743 62.300 0.133 0.000 0.937 377 V CB 1.806 33.684 31.823 0.092 0.000 1.013 377 V HN -0.242 nan 8.190 nan 0.000 0.430 378 P HA 0.456 nan 4.420 nan 0.000 0.279 378 P C -0.701 176.623 177.300 0.040 0.000 1.239 378 P CA -0.371 62.759 63.100 0.051 0.000 0.789 378 P CB 0.686 32.413 31.700 0.046 0.000 0.933 379 R N 0.940 121.460 120.500 0.034 0.000 2.797 379 R HA 0.450 4.790 4.340 -0.000 0.000 0.251 379 R C 1.845 178.155 176.300 0.017 0.000 1.107 379 R CA -0.673 55.442 56.100 0.025 0.000 1.084 379 R CB 0.283 30.599 30.300 0.027 0.000 1.205 379 R HN 0.519 nan 8.270 nan 0.000 0.515 380 G N 1.288 110.093 108.800 0.008 0.000 2.529 380 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.219 380 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.219 380 G C 1.181 176.081 174.900 0.001 0.000 1.177 380 G CA 1.213 46.312 45.100 -0.001 0.000 0.773 380 G HN 0.750 nan 8.290 nan 0.000 0.573 381 E N 1.231 121.435 120.200 0.006 0.000 2.153 381 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 381 E C 1.695 178.306 176.600 0.019 0.000 0.988 381 E CA 1.439 57.845 56.400 0.010 0.000 0.811 381 E CB -0.721 28.986 29.700 0.013 0.000 0.746 381 E HN 0.346 nan 8.360 nan 0.000 0.466 382 D N 1.378 121.793 120.400 0.024 0.000 2.092 382 D HA -0.105 4.535 4.640 -0.000 0.000 0.193 382 D C 2.313 178.629 176.300 0.027 0.000 0.994 382 D CA 1.230 55.248 54.000 0.030 0.000 0.828 382 D CB -0.225 40.596 40.800 0.036 0.000 0.963 382 D HN 0.237 nan 8.370 nan 0.000 0.450 383 L N 0.344 121.581 121.223 0.024 0.000 2.141 383 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 383 L C 2.482 179.381 176.870 0.049 0.000 1.094 383 L CA 0.649 55.506 54.840 0.028 0.000 0.763 383 L CB -0.319 41.756 42.059 0.026 0.000 0.908 383 L HN 0.008 nan 8.230 nan 0.000 0.437 384 Q N 0.779 120.597 119.800 0.029 0.000 2.119 384 Q HA -0.187 4.153 4.340 -0.000 0.000 0.201 384 Q C 2.226 178.278 176.000 0.086 0.000 0.972 384 Q CA 1.542 57.363 55.803 0.031 0.000 0.847 384 Q CB -0.103 28.625 28.738 -0.017 0.000 0.903 384 Q HN 0.219 nan 8.270 nan 0.000 0.433 385 R N -1.075 119.457 120.500 0.054 0.000 2.083 385 R HA -0.131 4.209 4.340 -0.000 0.000 0.237 385 R C 2.367 178.694 176.300 0.045 0.000 1.137 385 R CA 1.717 57.846 56.100 0.049 0.000 0.951 385 R CB -0.610 29.710 30.300 0.033 0.000 0.851 385 R HN 0.395 nan 8.270 nan 0.000 0.434 386 C N -0.595 118.721 119.300 0.027 0.000 2.413 386 C HA -0.161 4.299 4.460 -0.000 0.000 0.276 386 C C 2.413 177.399 174.990 -0.006 0.000 1.236 386 C CA 0.768 59.769 59.018 -0.027 0.000 1.735 386 C CB -1.048 26.649 27.740 -0.071 0.000 2.031 386 C HN 0.579 nan 8.230 nan 0.000 0.474 387 Y N 1.901 122.161 120.300 -0.067 0.000 2.165 387 Y HA -0.219 4.331 4.550 -0.000 0.000 0.286 387 Y C 2.478 178.348 175.900 -0.049 0.000 1.155 387 Y CA 1.991 60.056 58.100 -0.059 0.000 1.164 387 Y CB -0.263 38.174 38.460 -0.038 0.000 0.978 387 Y HN 0.263 nan 8.280 nan 0.000 0.513 388 E N 0.503 120.810 120.200 0.179 0.000 2.077 388 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 388 E C 2.370 178.951 176.600 -0.032 0.000 0.989 388 E CA 1.215 57.668 56.400 0.088 0.000 0.800 388 E CB -0.551 29.212 29.700 0.105 0.000 0.746 388 E HN 0.569 nan 8.360 nan 0.000 0.452 389 L N -0.029 121.171 121.223 -0.038 0.000 2.017 389 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 389 L C 2.353 179.164 176.870 -0.100 0.000 1.073 389 L CA 1.435 56.242 54.840 -0.055 0.000 0.745 389 L CB -0.631 41.399 42.059 -0.048 0.000 0.894 389 L HN 0.214 nan 8.230 nan 0.000 0.432 390 G N -0.911 107.793 108.800 -0.160 0.000 2.448 390 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.219 390 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.219 390 G C 1.674 176.446 174.900 -0.215 0.000 1.127 390 G CA 0.427 45.408 45.100 -0.198 0.000 0.766 390 G HN 0.177 nan 8.290 nan 0.000 0.552 391 R N 0.512 120.861 120.500 -0.252 0.000 2.093 391 R HA 0.139 4.479 4.340 -0.000 0.000 0.224 391 R C 2.361 178.596 176.300 -0.108 0.000 1.101 391 R CA 1.381 57.352 56.100 -0.215 0.000 0.979 391 R CB -0.350 29.814 30.300 -0.225 0.000 0.877 391 R HN 0.370 nan 8.270 nan 0.000 0.441 392 K N -0.006 120.346 120.400 -0.080 0.000 2.001 392 K HA -0.061 4.259 4.320 -0.000 0.000 0.208 392 K C 1.913 178.487 176.600 -0.044 0.000 1.048 392 K CA 1.614 57.874 56.287 -0.045 0.000 0.932 392 K CB -0.166 32.316 32.500 -0.030 0.000 0.715 392 K HN 0.126 nan 8.250 nan 0.000 0.437 393 I N 1.223 121.762 120.570 -0.052 0.000 2.264 393 I HA -0.292 3.878 4.170 -0.000 0.000 0.248 393 I C 2.438 178.529 176.117 -0.043 0.000 1.111 393 I CA 1.271 62.547 61.300 -0.040 0.000 1.382 393 I CB -0.321 37.653 38.000 -0.043 0.000 1.060 393 I HN 0.287 nan 8.210 nan 0.000 0.418 394 A N 0.591 123.373 122.820 -0.063 0.000 1.933 394 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 394 A C 2.530 180.091 177.584 -0.039 0.000 1.175 394 A CA 1.778 53.780 52.037 -0.058 0.000 0.628 394 A CB -0.771 18.179 19.000 -0.083 0.000 0.814 394 A HN 0.436 nan 8.150 nan 0.000 0.444 395 A N -0.518 122.279 122.820 -0.038 0.000 1.969 395 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 395 A C 2.221 179.795 177.584 -0.016 0.000 1.169 395 A CA 1.681 53.703 52.037 -0.024 0.000 0.635 395 A CB -0.400 18.588 19.000 -0.021 0.000 0.810 395 A HN 0.551 nan 8.150 nan 0.000 0.445 396 R N -0.630 119.860 120.500 -0.016 0.000 2.075 396 R HA 0.008 4.348 4.340 -0.000 0.000 0.226 396 R C 1.397 177.693 176.300 -0.006 0.000 1.114 396 R CA 1.078 57.172 56.100 -0.009 0.000 0.972 396 R CB -0.177 30.119 30.300 -0.007 0.000 0.869 396 R HN 0.373 nan 8.270 nan 0.000 0.437 397 I N 1.880 122.445 120.570 -0.009 0.000 3.083 397 I HA -0.100 4.070 4.170 -0.000 0.000 0.273 397 I C 2.024 178.138 176.117 -0.004 0.000 1.297 397 I CA 1.006 62.303 61.300 -0.005 0.000 1.452 397 I CB -1.759 36.236 38.000 -0.009 0.000 1.078 397 I HN 0.286 nan 8.210 nan 0.000 0.484 398 A N 0.960 123.776 122.820 -0.007 0.000 2.619 398 A HA -0.434 3.886 4.320 -0.000 0.000 0.274 398 A C 0.875 178.457 177.584 -0.003 0.000 2.799 398 A CA 2.668 54.701 52.037 -0.006 0.000 1.019 398 A CB -1.414 17.584 19.000 -0.003 0.000 0.480 398 A HN 0.568 nan 8.150 nan 0.000 0.391 399 D N 0.000 120.400 120.400 0.001 0.000 6.856 399 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 399 D CA 0.000 54.002 54.000 0.003 0.000 0.868 399 D CB 0.000 40.802 40.800 0.004 0.000 0.688 399 D HN 0.000 nan 8.370 nan 0.000 0.683