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 1a71_1_B DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEEKKP FSIEEVEVAP PKAHEVRIKM VATGICRSDD DATA SEQUENCE HVVSGTLVTP LPVIAGHEAA GIVESIGEGV TTVRPGDKVI PLWTPQCGKC DATA SEQUENCE RVCKHPEGNF CLKNDLSMPR GTMQDGTSRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDEISVAKI DAASPLEKVC LIGCGFSTGY GSAVKVAKVT QGSTCAVFGL DATA SEQUENCE GGAGLSVIMG CKAAGAARII GVDINKDKFA KAKEVGATEC VNPQDYKKPI DATA SEQUENCE QEVLTEMSNG GVDFSFEVIG RLDTMVTALS CCQEAYGVSV IVGVPPDSQN DATA SEQUENCE LSMNPMLLLS GRTWKGAIFG GFKSKDSVPK LVADFMAKKF ALDPLITHVL DATA SEQUENCE PFEKINEGFD LLRSGESIRT ILTF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.583 174.600 -0.028 0.000 1.055 1 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 1 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 2 T N 0.866 115.396 114.554 -0.041 0.000 2.849 2 T HA 0.136 4.503 4.350 0.028 0.000 0.270 2 T C 0.940 175.596 174.700 -0.074 0.000 1.066 2 T CA 1.049 63.101 62.100 -0.080 0.000 1.130 2 T CB -0.841 67.946 68.868 -0.135 0.000 0.864 2 T HN 1.062 nan 8.240 nan 0.000 0.481 3 A N 1.250 124.041 122.820 -0.047 0.000 2.587 3 A HA 0.434 4.771 4.320 0.028 0.000 0.235 3 A C 1.839 179.398 177.584 -0.042 0.000 1.044 3 A CA 0.392 52.405 52.037 -0.040 0.000 0.754 3 A CB -1.199 17.787 19.000 -0.024 0.000 0.968 3 A HN 1.570 nan 8.150 nan 0.000 0.509 4 G N 1.207 109.981 108.800 -0.043 0.000 2.200 4 G HA2 -0.308 3.669 3.960 0.028 0.000 0.267 4 G HA3 -0.308 3.669 3.960 0.028 0.000 0.267 4 G C 0.320 175.194 174.900 -0.043 0.000 0.993 4 G CA 1.433 46.508 45.100 -0.041 0.000 0.701 4 G HN 0.994 nan 8.290 nan 0.000 0.524 5 K N -1.003 119.365 120.400 -0.053 0.000 2.306 5 K HA 0.667 5.004 4.320 0.028 0.000 0.236 5 K C 0.200 176.760 176.600 -0.067 0.000 1.013 5 K CA -0.906 55.349 56.287 -0.053 0.000 0.857 5 K CB 1.931 34.400 32.500 -0.052 0.000 1.214 5 K HN -0.022 nan 8.250 nan 0.000 0.449 6 V N 3.388 123.268 119.914 -0.056 0.000 2.530 6 V HA 0.245 4.382 4.120 0.028 0.000 0.282 6 V C 0.197 176.244 176.094 -0.078 0.000 1.048 6 V CA -0.286 61.980 62.300 -0.057 0.000 0.997 6 V CB 0.763 32.568 31.823 -0.030 0.000 0.987 6 V HN 0.555 nan 8.190 nan 0.000 0.477 7 I N 4.805 125.308 120.570 -0.112 0.000 2.460 7 I HA 0.440 4.627 4.170 0.028 0.000 0.298 7 I C 0.145 176.222 176.117 -0.066 0.000 0.989 7 I CA -0.629 60.575 61.300 -0.161 0.000 1.173 7 I CB 1.624 39.389 38.000 -0.392 0.000 1.338 7 I HN 0.503 nan 8.210 nan 0.000 0.456 8 K N 5.270 125.651 120.400 -0.031 0.000 2.274 8 K HA 0.653 4.990 4.320 0.028 0.000 0.262 8 K C -1.075 175.569 176.600 0.074 0.000 0.961 8 K CA -0.466 55.843 56.287 0.037 0.000 0.833 8 K CB 1.664 34.188 32.500 0.040 0.000 1.102 8 K HN 0.817 nan 8.250 nan 0.000 0.436 9 C N -0.288 119.088 119.300 0.127 0.000 3.320 9 C HA 0.493 4.970 4.460 0.028 0.000 0.335 9 C C -1.188 173.913 174.990 0.185 0.000 1.430 9 C CA -1.346 57.780 59.018 0.179 0.000 1.271 9 C CB 0.947 28.855 27.740 0.280 0.000 1.609 9 C HN 0.711 nan 8.230 nan 0.000 0.457 10 K N 0.955 121.484 120.400 0.215 0.000 2.205 10 K HA 0.709 5.046 4.320 0.028 0.000 0.279 10 K C -0.099 176.686 176.600 0.309 0.000 1.027 10 K CA 0.304 56.747 56.287 0.259 0.000 0.932 10 K CB 1.580 34.268 32.500 0.314 0.000 1.032 10 K HN 1.039 nan 8.250 nan 0.000 0.466 11 A N 1.232 124.237 122.820 0.309 0.000 2.566 11 A HA 0.718 5.055 4.320 0.028 0.000 0.292 11 A C -1.592 176.190 177.584 0.329 0.000 1.112 11 A CA -0.794 51.431 52.037 0.313 0.000 0.707 11 A CB 1.744 20.783 19.000 0.065 0.000 1.302 11 A HN 0.650 nan 8.150 nan 0.000 0.409 12 A N 0.906 123.946 122.820 0.367 0.000 2.341 12 A HA 0.591 4.928 4.320 0.028 0.000 0.326 12 A C -0.564 177.115 177.584 0.159 0.000 1.402 12 A CA -0.326 51.806 52.037 0.159 0.000 0.957 12 A CB -0.175 18.768 19.000 -0.094 0.000 1.151 12 A HN 1.127 nan 8.150 nan 0.000 0.533 13 V N 3.619 123.581 119.914 0.081 0.000 2.407 13 V HA 0.296 4.433 4.120 0.028 0.000 0.278 13 V C -0.174 175.860 176.094 -0.100 0.000 1.037 13 V CA -0.474 61.756 62.300 -0.117 0.000 0.900 13 V CB 1.291 32.887 31.823 -0.378 0.000 0.983 13 V HN 0.767 nan 8.190 nan 0.000 0.459 14 L N 4.742 125.888 121.223 -0.130 0.000 2.262 14 L HA 0.423 4.780 4.340 0.028 0.000 0.288 14 L C 0.037 176.774 176.870 -0.222 0.000 1.035 14 L CA 0.292 55.030 54.840 -0.169 0.000 0.820 14 L CB 0.867 42.810 42.059 -0.192 0.000 1.204 14 L HN 0.723 nan 8.230 nan 0.000 0.424 15 W N 2.328 123.595 121.300 -0.055 0.000 2.494 15 W HA 0.160 4.837 4.660 0.028 0.000 0.286 15 W C 0.585 177.084 176.519 -0.033 0.000 1.218 15 W CA 0.100 57.430 57.345 -0.026 0.000 1.313 15 W CB 0.377 29.821 29.460 -0.026 0.000 1.105 15 W HN 0.426 nan 8.180 nan 0.000 0.561 16 E N -0.399 119.887 120.200 0.143 0.000 2.410 16 E HA 0.148 4.515 4.350 0.028 0.000 0.269 16 E C -0.978 175.602 176.600 -0.033 0.000 0.937 16 E CA -0.932 55.503 56.400 0.058 0.000 0.793 16 E CB 1.920 31.651 29.700 0.051 0.000 1.314 16 E HN -0.179 nan 8.360 nan 0.000 0.447 17 E N 1.329 121.508 120.200 -0.034 0.000 2.366 17 E HA 0.026 4.393 4.350 0.028 0.000 0.266 17 E C -0.739 175.815 176.600 -0.077 0.000 1.051 17 E CA -0.038 56.324 56.400 -0.064 0.000 0.884 17 E CB 0.371 30.052 29.700 -0.032 0.000 1.006 17 E HN 0.504 nan 8.360 nan 0.000 0.417 18 K N 1.214 121.550 120.400 -0.107 0.000 3.129 18 K HA -0.136 4.201 4.320 0.028 0.000 0.273 18 K C -0.740 175.787 176.600 -0.121 0.000 1.123 18 K CA 0.645 56.872 56.287 -0.100 0.000 0.800 18 K CB -0.782 31.685 32.500 -0.055 0.000 1.238 18 K HN 0.414 nan 8.250 nan 0.000 0.492 19 K N -0.233 120.056 120.400 -0.185 0.000 2.395 19 K HA 0.506 4.843 4.320 0.028 0.000 0.247 19 K C -2.633 173.779 176.600 -0.313 0.000 0.973 19 K CA -2.300 53.879 56.287 -0.179 0.000 0.828 19 K CB 1.471 33.906 32.500 -0.108 0.000 1.272 19 K HN -0.245 nan 8.250 nan 0.000 0.439 20 P HA 0.232 nan 4.420 nan 0.000 0.274 20 P C -0.513 176.595 177.300 -0.320 0.000 1.237 20 P CA -0.279 62.655 63.100 -0.276 0.000 0.793 20 P CB 0.277 31.906 31.700 -0.118 0.000 0.977 21 F N -0.274 119.553 119.950 -0.205 0.000 2.471 21 F HA 0.168 4.711 4.527 0.027 0.000 0.353 21 F C 1.476 177.217 175.800 -0.097 0.000 1.113 21 F CA 0.404 58.295 58.000 -0.181 0.000 1.262 21 F CB 0.296 39.117 39.000 -0.297 0.000 1.146 21 F HN 0.088 nan 8.300 nan 0.000 0.578 22 S N 4.522 120.321 115.700 0.164 0.000 2.415 22 S HA 0.398 4.884 4.470 0.028 0.000 0.313 22 S C -0.263 174.417 174.600 0.134 0.000 1.067 22 S CA -0.795 57.509 58.200 0.173 0.000 1.099 22 S CB -0.478 62.943 63.200 0.368 0.000 0.991 22 S HN 0.337 nan 8.310 nan 0.000 0.491 23 I N 6.420 127.021 120.570 0.052 0.000 2.329 23 I HA 0.254 4.441 4.170 0.028 0.000 0.295 23 I C 0.641 176.810 176.117 0.086 0.000 1.109 23 I CA 0.222 61.537 61.300 0.025 0.000 1.297 23 I CB -0.777 37.168 38.000 -0.092 0.000 1.433 23 I HN 0.715 nan 8.210 nan 0.000 0.509 24 E N 4.414 124.696 120.200 0.136 0.000 2.446 24 E HA 0.519 4.886 4.350 0.028 0.000 0.269 24 E C -1.021 175.670 176.600 0.150 0.000 0.977 24 E CA -1.021 55.464 56.400 0.142 0.000 0.854 24 E CB 1.629 31.433 29.700 0.173 0.000 1.545 24 E HN 0.418 nan 8.360 nan 0.000 0.448 25 E N 0.918 121.199 120.200 0.136 0.000 2.301 25 E HA 0.371 4.738 4.350 0.028 0.000 0.275 25 E C -0.662 176.018 176.600 0.133 0.000 1.030 25 E CA -0.734 55.745 56.400 0.131 0.000 0.852 25 E CB 1.392 31.157 29.700 0.108 0.000 1.060 25 E HN 0.433 nan 8.360 nan 0.000 0.401 26 V N 0.393 120.386 119.914 0.132 0.000 3.160 26 V HA 0.596 4.733 4.120 0.028 0.000 0.310 26 V C -1.106 175.071 176.094 0.139 0.000 1.181 26 V CA -0.990 61.391 62.300 0.135 0.000 1.047 26 V CB 1.898 33.794 31.823 0.121 0.000 1.068 26 V HN 0.740 nan 8.190 nan 0.000 0.441 27 E N 0.763 121.050 120.200 0.146 0.000 2.165 27 E HA 0.639 5.006 4.350 0.028 0.000 0.266 27 E C -1.365 175.311 176.600 0.127 0.000 0.889 27 E CA -0.710 55.753 56.400 0.106 0.000 0.756 27 E CB 2.276 32.020 29.700 0.073 0.000 1.131 27 E HN 0.595 nan 8.360 nan 0.000 0.411 28 V N 2.821 122.783 119.914 0.080 0.000 2.311 28 V HA 0.404 4.541 4.120 0.028 0.000 0.275 28 V C 0.397 176.457 176.094 -0.056 0.000 1.022 28 V CA -0.783 61.532 62.300 0.024 0.000 0.830 28 V CB 0.882 32.750 31.823 0.074 0.000 1.012 28 V HN 0.820 nan 8.190 nan 0.000 0.452 29 A N 8.777 131.548 122.820 -0.081 0.000 2.466 29 A HA 0.532 4.869 4.320 0.028 0.000 0.238 29 A C -1.887 175.649 177.584 -0.080 0.000 1.074 29 A CA -0.850 51.144 52.037 -0.072 0.000 0.774 29 A CB -0.177 18.782 19.000 -0.067 0.000 1.015 29 A HN 0.641 nan 8.150 nan 0.000 0.498 30 P HA 0.189 nan 4.420 nan 0.000 0.272 30 P C -2.666 174.600 177.300 -0.057 0.000 1.230 30 P CA -1.122 61.941 63.100 -0.062 0.000 0.788 30 P CB -0.293 31.375 31.700 -0.053 0.000 0.949 31 P HA 0.150 nan 4.420 nan 0.000 0.271 31 P C -0.121 177.150 177.300 -0.048 0.000 1.216 31 P CA 0.241 63.313 63.100 -0.046 0.000 0.776 31 P CB 0.986 32.665 31.700 -0.034 0.000 0.881 32 K N 1.283 121.654 120.400 -0.047 0.000 2.520 32 K HA 0.544 4.881 4.320 0.028 0.000 0.256 32 K C 0.386 176.950 176.600 -0.059 0.000 1.033 32 K CA -0.855 55.405 56.287 -0.046 0.000 1.007 32 K CB 0.306 32.785 32.500 -0.035 0.000 1.330 32 K HN 0.475 nan 8.250 nan 0.000 0.507 33 A N 1.619 124.397 122.820 -0.070 0.000 2.548 33 A HA -0.002 4.334 4.320 0.028 0.000 0.247 33 A C -0.191 177.335 177.584 -0.097 0.000 1.067 33 A CA 0.384 52.321 52.037 -0.167 0.000 0.757 33 A CB -0.606 18.311 19.000 -0.138 0.000 0.996 33 A HN 0.880 nan 8.150 nan 0.000 0.504 34 H N -0.006 119.047 119.070 -0.028 0.000 2.936 34 H HA -0.121 4.452 4.556 0.028 0.000 0.276 34 H C -0.055 175.252 175.328 -0.035 0.000 1.216 34 H CA 1.499 57.529 56.048 -0.030 0.000 1.132 34 H CB -1.645 28.098 29.762 -0.031 0.000 1.303 34 H HN 0.908 nan 8.280 nan 0.000 0.370 35 E N -0.043 120.170 120.200 0.021 0.000 2.320 35 E HA 0.715 5.082 4.350 0.028 0.000 0.264 35 E C -0.244 176.352 176.600 -0.006 0.000 0.923 35 E CA -1.084 55.317 56.400 0.003 0.000 0.796 35 E CB 2.978 32.665 29.700 -0.021 0.000 1.262 35 E HN -0.021 nan 8.360 nan 0.000 0.428 36 V N 1.399 121.311 119.914 -0.003 0.000 2.686 36 V HA 0.392 4.529 4.120 0.028 0.000 0.306 36 V C -0.645 175.457 176.094 0.014 0.000 1.065 36 V CA -0.823 61.480 62.300 0.004 0.000 0.894 36 V CB 1.870 33.698 31.823 0.009 0.000 1.004 36 V HN 0.542 nan 8.190 nan 0.000 0.424 37 R N 4.160 124.673 120.500 0.022 0.000 2.255 37 R HA 0.747 5.104 4.340 0.028 0.000 0.326 37 R C -1.237 175.113 176.300 0.083 0.000 0.986 37 R CA -0.323 55.809 56.100 0.055 0.000 0.847 37 R CB 0.821 31.146 30.300 0.043 0.000 1.111 37 R HN 0.734 nan 8.270 nan 0.000 0.452 38 I N 3.550 124.170 120.570 0.084 0.000 2.474 38 I HA 0.306 4.493 4.170 0.028 0.000 0.294 38 I C -0.220 175.859 176.117 -0.063 0.000 1.005 38 I CA -0.898 60.414 61.300 0.022 0.000 1.113 38 I CB 2.037 40.027 38.000 -0.017 0.000 1.289 38 I HN 0.434 nan 8.210 nan 0.000 0.436 39 K N 6.615 126.898 120.400 -0.197 0.000 2.276 39 K HA 0.381 4.718 4.320 0.028 0.000 0.285 39 K C -0.578 175.732 176.600 -0.484 0.000 1.062 39 K CA -0.654 55.270 56.287 -0.604 0.000 0.918 39 K CB 0.710 32.892 32.500 -0.530 0.000 1.055 39 K HN 0.490 nan 8.250 nan 0.000 0.477 40 M N 4.133 123.324 119.600 -0.681 0.000 2.217 40 M HA 0.039 4.536 4.480 0.028 0.000 0.354 40 M C 0.772 176.721 176.300 -0.585 0.000 1.225 40 M CA 0.071 54.943 55.300 -0.713 0.000 1.137 40 M CB 1.368 33.215 32.600 -1.255 0.000 1.576 40 M HN 0.489 nan 8.290 nan 0.000 0.461 41 V N 1.725 121.499 119.914 -0.234 0.000 2.908 41 V HA 0.376 4.513 4.120 0.028 0.000 0.240 41 V C 0.413 176.626 176.094 0.198 0.000 1.117 41 V CA 0.758 63.048 62.300 -0.017 0.000 1.133 41 V CB 0.801 32.612 31.823 -0.019 0.000 0.857 41 V HN 0.910 nan 8.190 nan 0.000 0.478 42 A N -0.919 122.013 122.820 0.187 0.000 2.517 42 A HA 0.703 5.040 4.320 0.028 0.000 0.297 42 A C -0.716 177.012 177.584 0.240 0.000 1.050 42 A CA -0.157 52.022 52.037 0.236 0.000 0.694 42 A CB 1.991 21.062 19.000 0.117 0.000 1.277 42 A HN 0.022 nan 8.150 nan 0.000 0.400 43 T N 0.815 115.535 114.554 0.278 0.000 2.921 43 T HA 0.639 5.006 4.350 0.028 0.000 0.297 43 T C 0.159 174.957 174.700 0.164 0.000 1.013 43 T CA 0.333 62.587 62.100 0.256 0.000 0.990 43 T CB 1.059 70.202 68.868 0.458 0.000 1.023 43 T HN 1.565 nan 8.240 nan 0.000 0.447 44 G N 3.731 112.586 108.800 0.092 0.000 2.377 44 G HA2 0.586 4.563 3.960 0.028 0.000 0.299 44 G HA3 0.586 4.563 3.960 0.028 0.000 0.299 44 G C -0.201 174.707 174.900 0.013 0.000 1.150 44 G CA -0.657 44.461 45.100 0.030 0.000 0.847 44 G HN 0.853 nan 8.290 nan 0.000 0.501 45 I N 1.746 122.276 120.570 -0.068 0.000 2.308 45 I HA 0.136 4.323 4.170 0.028 0.000 0.293 45 I C 0.573 176.573 176.117 -0.195 0.000 1.078 45 I CA -0.308 60.874 61.300 -0.197 0.000 1.292 45 I CB 0.607 38.292 38.000 -0.525 0.000 1.423 45 I HN 0.340 nan 8.210 nan 0.000 0.493 46 C N 6.527 125.752 119.300 -0.125 0.000 2.364 46 C HA 0.354 4.831 4.460 0.028 0.000 0.356 46 C C 1.992 176.940 174.990 -0.070 0.000 1.201 46 C CA -0.645 58.329 59.018 -0.072 0.000 2.227 46 C CB 1.340 29.064 27.740 -0.027 0.000 2.387 46 C HN 0.936 nan 8.230 nan 0.000 0.546 47 R N 2.055 122.495 120.500 -0.100 0.000 2.152 47 R HA -0.045 4.312 4.340 0.028 0.000 0.232 47 R C 2.058 178.120 176.300 -0.397 0.000 1.117 47 R CA 2.236 58.220 56.100 -0.193 0.000 0.981 47 R CB -0.598 29.591 30.300 -0.184 0.000 0.870 47 R HN 0.827 nan 8.270 nan 0.000 0.451 48 S N 0.654 116.195 115.700 -0.265 0.000 2.402 48 S HA -0.082 4.405 4.470 0.028 0.000 0.229 48 S C 1.077 175.694 174.600 0.029 0.000 1.021 48 S CA 1.246 59.323 58.200 -0.206 0.000 0.974 48 S CB -0.191 62.950 63.200 -0.099 0.000 0.800 48 S HN 0.437 nan 8.310 nan 0.000 0.484 49 D N 1.169 121.663 120.400 0.157 0.000 2.178 49 D HA -0.110 4.547 4.640 0.028 0.000 0.202 49 D C 1.573 178.094 176.300 0.369 0.000 0.974 49 D CA 1.049 55.189 54.000 0.233 0.000 0.841 49 D CB -0.278 40.806 40.800 0.473 0.000 0.953 49 D HN 0.370 nan 8.370 nan 0.000 0.478 50 D N -0.198 120.445 120.400 0.405 0.000 2.194 50 D HA -0.144 4.513 4.640 0.028 0.000 0.204 50 D C 1.817 178.264 176.300 0.245 0.000 0.964 50 D CA 0.874 55.109 54.000 0.392 0.000 0.846 50 D CB 0.058 41.069 40.800 0.351 0.000 0.962 50 D HN 0.077 nan 8.370 nan 0.000 0.490 51 H N -0.436 118.709 119.070 0.124 0.000 2.387 51 H HA -0.052 4.523 4.556 0.032 0.000 0.299 51 H C 2.231 177.578 175.328 0.033 0.000 1.099 51 H CA 1.049 57.138 56.048 0.069 0.000 1.315 51 H CB -0.494 29.308 29.762 0.067 0.000 1.380 51 H HN 0.104 nan 8.280 nan 0.000 0.513 52 V N 0.029 120.021 119.914 0.130 0.000 2.307 52 V HA -0.200 3.937 4.120 0.028 0.000 0.245 52 V C 2.684 178.765 176.094 -0.020 0.000 1.045 52 V CA 1.411 63.714 62.300 0.005 0.000 1.024 52 V CB -0.736 30.973 31.823 -0.191 0.000 0.651 52 V HN 0.206 nan 8.190 nan 0.000 0.449 53 V N 1.266 121.159 119.914 -0.034 0.000 2.287 53 V HA -0.245 3.892 4.120 0.028 0.000 0.248 53 V C 2.555 178.614 176.094 -0.059 0.000 1.053 53 V CA 2.429 64.653 62.300 -0.126 0.000 1.027 53 V CB -0.995 30.701 31.823 -0.213 0.000 0.646 53 V HN 0.753 nan 8.190 nan 0.000 0.447 54 S N -0.264 115.445 115.700 0.015 0.000 2.522 54 S HA 0.206 4.693 4.470 0.028 0.000 0.227 54 S C 1.705 176.311 174.600 0.011 0.000 0.986 54 S CA 0.788 59.001 58.200 0.022 0.000 0.929 54 S CB 0.319 63.559 63.200 0.066 0.000 0.769 54 S HN 1.236 nan 8.310 nan 0.000 0.529 55 G N 0.387 109.195 108.800 0.013 0.000 2.157 55 G HA2 -0.299 3.678 3.960 0.028 0.000 0.248 55 G HA3 -0.299 3.678 3.960 0.028 0.000 0.248 55 G C 0.736 175.636 174.900 0.001 0.000 0.979 55 G CA 0.563 45.667 45.100 0.006 0.000 0.650 55 G HN 0.481 nan 8.290 nan 0.000 0.529 56 T N -0.636 113.915 114.554 -0.006 0.000 2.821 56 T HA 0.106 4.472 4.350 0.028 0.000 0.267 56 T C 0.840 175.505 174.700 -0.059 0.000 1.046 56 T CA 1.557 63.606 62.100 -0.085 0.000 1.139 56 T CB 0.035 68.760 68.868 -0.238 0.000 0.871 56 T HN 0.560 nan 8.240 nan 0.000 0.454 57 L N 2.357 123.602 121.223 0.036 0.000 2.318 57 L HA 0.504 4.861 4.340 0.028 0.000 0.277 57 L C -0.802 176.124 176.870 0.093 0.000 1.008 57 L CA -0.767 54.127 54.840 0.090 0.000 0.846 57 L CB 1.013 43.192 42.059 0.199 0.000 1.220 57 L HN -0.177 nan 8.230 nan 0.000 0.423 58 V N 4.323 124.276 119.914 0.065 0.000 2.555 58 V HA 0.546 4.682 4.120 0.028 0.000 0.286 58 V C 0.498 176.640 176.094 0.079 0.000 1.044 58 V CA 0.095 62.427 62.300 0.053 0.000 1.026 58 V CB 1.029 32.869 31.823 0.028 0.000 0.981 58 V HN 0.890 nan 8.190 nan 0.000 0.480 59 T N 5.807 120.402 114.554 0.068 0.000 3.012 59 T HA 0.423 4.790 4.350 0.028 0.000 0.330 59 T C -2.950 171.736 174.700 -0.022 0.000 1.321 59 T CA -1.039 61.105 62.100 0.072 0.000 1.067 59 T CB 1.999 71.020 68.868 0.255 0.000 1.235 59 T HN 0.443 nan 8.240 nan 0.000 0.479 60 P HA 0.259 nan 4.420 nan 0.000 0.261 60 P C -1.161 176.011 177.300 -0.214 0.000 1.173 60 P CA -0.294 62.584 63.100 -0.371 0.000 0.760 60 P CB 0.268 31.351 31.700 -1.029 0.000 0.783 61 L N 5.949 127.171 121.223 -0.001 0.000 2.333 61 L HA 0.586 4.942 4.340 0.028 0.000 0.269 61 L C -1.982 175.026 176.870 0.231 0.000 1.010 61 L CA -2.117 52.788 54.840 0.109 0.000 0.818 61 L CB 0.991 43.081 42.059 0.051 0.000 1.306 61 L HN 0.326 nan 8.230 nan 0.000 0.430 62 P HA 0.325 nan 4.420 nan 0.000 0.274 62 P C -1.133 176.164 177.300 -0.005 0.000 1.237 62 P CA -0.168 62.894 63.100 -0.064 0.000 0.793 62 P CB 2.018 33.493 31.700 -0.375 0.000 0.977 63 V N 1.420 121.267 119.914 -0.112 0.000 3.242 63 V HA 0.425 4.561 4.120 0.028 0.000 0.298 63 V C -1.314 174.715 176.094 -0.108 0.000 1.352 63 V CA -0.995 61.290 62.300 -0.025 0.000 1.052 63 V CB 2.310 34.185 31.823 0.086 0.000 1.101 63 V HN 0.362 nan 8.190 nan 0.000 0.446 64 I N 4.210 124.711 120.570 -0.115 0.000 2.371 64 I HA 0.612 4.799 4.170 0.028 0.000 0.282 64 I C 0.723 176.825 176.117 -0.025 0.000 1.031 64 I CA -0.203 61.013 61.300 -0.140 0.000 1.180 64 I CB 1.276 38.982 38.000 -0.490 0.000 1.336 64 I HN 0.845 nan 8.210 nan 0.000 0.467 65 A N 4.765 127.576 122.820 -0.014 0.000 2.267 65 A HA 0.817 5.153 4.320 0.028 0.000 0.276 65 A C 0.651 177.891 177.584 -0.572 0.000 1.336 65 A CA 0.322 52.200 52.037 -0.266 0.000 0.815 65 A CB -0.152 18.652 19.000 -0.327 0.000 1.256 65 A HN 1.020 nan 8.150 nan 0.000 0.512 66 G N -2.011 106.288 108.800 -0.835 0.000 3.209 66 G HA2 0.233 4.210 3.960 0.028 0.000 0.686 66 G HA3 0.233 4.210 3.960 0.028 0.000 0.686 66 G C -0.240 174.582 174.900 -0.130 0.000 1.065 66 G CA 0.422 44.853 45.100 -1.115 0.000 0.812 66 G HN 2.120 nan 8.290 nan 0.000 0.573 67 H N 0.154 119.155 119.070 -0.115 0.000 3.838 67 H HA 0.260 4.834 4.556 0.029 0.000 0.255 67 H C 0.425 175.815 175.328 0.103 0.000 1.074 67 H CA 0.488 56.556 56.048 0.033 0.000 1.143 67 H CB 0.740 30.464 29.762 -0.063 0.000 1.479 67 H HN 0.570 nan 8.280 nan 0.000 0.644 68 E N 1.759 121.697 120.200 -0.437 0.000 1.963 68 E HA 0.566 4.933 4.350 0.028 0.000 0.274 68 E C -0.835 175.760 176.600 -0.008 0.000 1.061 68 E CA -0.256 56.056 56.400 -0.146 0.000 0.847 68 E CB 0.318 29.872 29.700 -0.244 0.000 1.083 68 E HN 0.530 nan 8.360 nan 0.000 0.402 69 A N 2.910 125.766 122.820 0.061 0.000 2.515 69 A HA 0.912 5.249 4.320 0.028 0.000 0.299 69 A C -1.613 176.002 177.584 0.052 0.000 1.179 69 A CA -0.193 51.883 52.037 0.066 0.000 0.656 69 A CB 1.543 20.582 19.000 0.066 0.000 1.306 69 A HN 0.586 nan 8.150 nan 0.000 0.459 70 A N -1.275 121.564 122.820 0.031 0.000 2.574 70 A HA 0.918 5.255 4.320 0.028 0.000 0.297 70 A C -0.156 177.409 177.584 -0.032 0.000 1.062 70 A CA 0.237 52.279 52.037 0.009 0.000 0.686 70 A CB 1.182 20.192 19.000 0.017 0.000 1.285 70 A HN 2.558 nan 8.150 nan 0.000 0.403 71 G N -0.364 108.408 108.800 -0.048 0.000 2.753 71 G HA2 0.632 4.609 3.960 0.028 0.000 0.303 71 G HA3 0.632 4.609 3.960 0.028 0.000 0.303 71 G C -1.713 173.148 174.900 -0.066 0.000 1.242 71 G CA -0.467 44.576 45.100 -0.095 0.000 0.810 71 G HN 0.854 nan 8.290 nan 0.000 0.515 72 I N 0.724 121.244 120.570 -0.084 0.000 2.499 72 I HA 0.305 4.492 4.170 0.028 0.000 0.288 72 I C -0.165 175.932 176.117 -0.033 0.000 1.048 72 I CA -0.945 60.327 61.300 -0.048 0.000 1.062 72 I CB 2.352 40.325 38.000 -0.045 0.000 1.238 72 I HN 0.180 nan 8.210 nan 0.000 0.426 73 V N 6.037 125.946 119.914 -0.009 0.000 2.557 73 V HA -0.049 4.088 4.120 0.028 0.000 0.301 73 V C 1.330 177.441 176.094 0.029 0.000 1.026 73 V CA 0.459 62.765 62.300 0.010 0.000 1.137 73 V CB 0.698 32.526 31.823 0.008 0.000 0.917 73 V HN 0.870 nan 8.190 nan 0.000 0.484 74 E N 3.384 123.622 120.200 0.063 0.000 2.166 74 E HA 0.017 4.384 4.350 0.028 0.000 0.192 74 E C 0.574 177.203 176.600 0.048 0.000 0.967 74 E CA 1.056 57.512 56.400 0.093 0.000 0.840 74 E CB 0.792 30.621 29.700 0.215 0.000 0.795 74 E HN 0.851 nan 8.360 nan 0.000 0.470 75 S N 0.205 115.924 115.700 0.033 0.000 2.543 75 S HA 0.515 5.002 4.470 0.028 0.000 0.274 75 S C -0.367 174.233 174.600 0.000 0.000 1.149 75 S CA -0.987 57.218 58.200 0.008 0.000 0.866 75 S CB 0.894 64.091 63.200 -0.006 0.000 1.111 75 S HN 0.274 nan 8.310 nan 0.000 0.457 76 I N -0.312 120.252 120.570 -0.011 0.000 2.693 76 I HA 0.950 5.137 4.170 0.028 0.000 0.303 76 I C 0.403 176.497 176.117 -0.037 0.000 1.025 76 I CA -1.037 60.252 61.300 -0.019 0.000 1.086 76 I CB 1.532 39.522 38.000 -0.016 0.000 1.268 76 I HN 0.842 nan 8.210 nan 0.000 0.440 77 G N 2.350 111.119 108.800 -0.051 0.000 2.547 77 G HA2 0.225 4.202 3.960 0.028 0.000 0.291 77 G HA3 0.225 4.202 3.960 0.028 0.000 0.291 77 G C -0.639 174.186 174.900 -0.125 0.000 1.211 77 G CA -0.639 44.413 45.100 -0.080 0.000 0.950 77 G HN 0.901 nan 8.290 nan 0.000 0.504 78 E N -0.445 119.666 120.200 -0.148 0.000 2.585 78 E HA 0.296 4.663 4.350 0.028 0.000 0.252 78 E C 1.205 177.593 176.600 -0.353 0.000 0.981 78 E CA 0.946 57.236 56.400 -0.184 0.000 0.943 78 E CB -0.281 29.330 29.700 -0.149 0.000 0.923 78 E HN 1.107 nan 8.360 nan 0.000 0.486 79 G N 2.951 111.592 108.800 -0.266 0.000 2.159 79 G HA2 -0.239 3.738 3.960 0.028 0.000 0.227 79 G HA3 -0.239 3.738 3.960 0.028 0.000 0.227 79 G C 0.022 174.853 174.900 -0.114 0.000 0.986 79 G CA -0.009 44.910 45.100 -0.303 0.000 0.651 79 G HN 0.524 nan 8.290 nan 0.000 0.523 80 V N 2.028 121.895 119.914 -0.079 0.000 2.432 80 V HA 0.527 4.664 4.120 0.028 0.000 0.271 80 V C 1.490 177.592 176.094 0.015 0.000 1.046 80 V CA 1.025 63.332 62.300 0.012 0.000 0.945 80 V CB 1.163 32.982 31.823 -0.007 0.000 0.992 80 V HN 0.668 nan 8.190 nan 0.000 0.471 81 T N -1.053 113.522 114.554 0.036 0.000 2.959 81 T HA -0.045 4.322 4.350 0.028 0.000 0.254 81 T C 1.524 176.234 174.700 0.017 0.000 1.003 81 T CA 0.572 62.686 62.100 0.023 0.000 0.950 81 T CB 0.148 69.033 68.868 0.028 0.000 1.090 81 T HN 0.678 nan 8.240 nan 0.000 0.503 82 T N 0.992 115.558 114.554 0.020 0.000 3.043 82 T HA 0.326 4.693 4.350 0.028 0.000 0.263 82 T C 0.757 175.463 174.700 0.009 0.000 1.094 82 T CA 0.531 62.639 62.100 0.013 0.000 1.127 82 T CB -0.520 68.355 68.868 0.012 0.000 0.905 82 T HN 0.604 nan 8.240 nan 0.000 0.490 83 V N -2.232 117.688 119.914 0.009 0.000 3.160 83 V HA 0.914 5.051 4.120 0.028 0.000 0.310 83 V C -1.271 174.826 176.094 0.004 0.000 1.181 83 V CA -1.754 60.549 62.300 0.006 0.000 1.047 83 V CB 2.117 33.944 31.823 0.005 0.000 1.068 83 V HN 0.207 nan 8.190 nan 0.000 0.441 84 R N 0.618 121.120 120.500 0.003 0.000 2.764 84 R HA 0.662 5.019 4.340 0.028 0.000 0.270 84 R C -3.093 173.209 176.300 0.003 0.000 1.014 84 R CA -1.823 54.278 56.100 0.001 0.000 0.904 84 R CB 2.550 32.850 30.300 0.001 0.000 1.236 84 R HN 0.547 nan 8.270 nan 0.000 0.466 85 P HA 0.060 nan 4.420 nan 0.000 0.265 85 P C 0.278 177.582 177.300 0.007 0.000 1.193 85 P CA 1.153 64.258 63.100 0.008 0.000 0.765 85 P CB 0.662 32.367 31.700 0.009 0.000 0.823 86 G N 1.637 110.442 108.800 0.008 0.000 2.195 86 G HA2 -0.185 3.792 3.960 0.028 0.000 0.246 86 G HA3 -0.185 3.792 3.960 0.028 0.000 0.246 86 G C -0.057 174.844 174.900 0.001 0.000 0.984 86 G CA -0.340 44.763 45.100 0.005 0.000 0.633 86 G HN 0.495 nan 8.290 nan 0.000 0.525 87 D N 1.399 121.800 120.400 0.001 0.000 2.350 87 D HA 0.409 5.066 4.640 0.028 0.000 0.249 87 D C 0.677 176.975 176.300 -0.003 0.000 1.119 87 D CA 0.172 54.172 54.000 0.001 0.000 0.886 87 D CB 0.765 41.567 40.800 0.002 0.000 1.195 87 D HN 0.292 nan 8.370 nan 0.000 0.437 88 K N 1.201 121.600 120.400 -0.001 0.000 2.339 88 K HA 0.349 4.686 4.320 0.028 0.000 0.286 88 K C -0.060 176.540 176.600 0.001 0.000 1.050 88 K CA -0.510 55.775 56.287 -0.003 0.000 0.956 88 K CB 1.012 33.514 32.500 0.003 0.000 0.990 88 K HN 0.267 nan 8.250 nan 0.000 0.475 89 V N 0.290 120.202 119.914 -0.004 0.000 3.141 89 V HA 0.646 4.782 4.120 0.028 0.000 0.312 89 V C -0.594 175.503 176.094 0.005 0.000 1.157 89 V CA -1.126 61.175 62.300 0.001 0.000 1.041 89 V CB 1.922 33.744 31.823 -0.001 0.000 1.071 89 V HN 0.615 nan 8.190 nan 0.000 0.441 90 I N 2.766 123.344 120.570 0.012 0.000 2.468 90 I HA 0.457 4.644 4.170 0.028 0.000 0.285 90 I C -2.643 173.485 176.117 0.017 0.000 1.039 90 I CA -1.941 59.374 61.300 0.024 0.000 1.074 90 I CB 2.948 40.973 38.000 0.042 0.000 1.228 90 I HN 0.556 nan 8.210 nan 0.000 0.436 91 P HA 0.207 nan 4.420 nan 0.000 0.271 91 P C -1.146 176.157 177.300 0.006 0.000 1.218 91 P CA -0.170 62.947 63.100 0.028 0.000 0.780 91 P CB 0.991 32.728 31.700 0.062 0.000 0.901 92 L N 3.585 124.771 121.223 -0.062 0.000 2.294 92 L HA 0.344 4.700 4.340 0.028 0.000 0.283 92 L C 1.755 178.515 176.870 -0.184 0.000 1.015 92 L CA -0.743 53.956 54.840 -0.234 0.000 0.831 92 L CB 0.957 42.848 42.059 -0.281 0.000 1.217 92 L HN 0.555 nan 8.230 nan 0.000 0.420 93 W N 1.410 122.600 121.300 -0.183 0.000 2.519 93 W HA 0.036 4.712 4.660 0.026 0.000 0.266 93 W C -0.256 176.165 176.519 -0.163 0.000 1.253 93 W CA -0.045 57.208 57.345 -0.154 0.000 1.274 93 W CB -0.661 28.724 29.460 -0.125 0.000 1.114 93 W HN 0.342 nan 8.180 nan 0.000 0.596 94 T N 4.466 118.610 114.554 -0.684 0.000 2.821 94 T HA 0.269 4.636 4.350 0.028 0.000 0.307 94 T C -2.062 172.409 174.700 -0.382 0.000 1.034 94 T CA -1.086 60.718 62.100 -0.493 0.000 0.953 94 T CB 2.338 70.797 68.868 -0.682 0.000 0.968 94 T HN -0.187 nan 8.240 nan 0.000 0.462 95 P HA 0.189 nan 4.420 nan 0.000 0.286 95 P C -0.773 176.448 177.300 -0.132 0.000 1.293 95 P CA -0.517 62.481 63.100 -0.169 0.000 0.770 95 P CB 0.951 32.573 31.700 -0.131 0.000 1.206 96 Q N -0.322 119.421 119.800 -0.094 0.000 3.412 96 Q HA 0.227 4.584 4.340 0.028 0.000 0.219 96 Q C 0.791 176.758 176.000 -0.055 0.000 0.913 96 Q CA -0.456 55.311 55.803 -0.060 0.000 0.722 96 Q CB -0.319 28.400 28.738 -0.032 0.000 1.385 96 Q HN 0.568 nan 8.270 nan 0.000 0.461 97 C N 0.420 119.681 119.300 -0.065 0.000 2.419 97 C HA 0.224 4.701 4.460 0.028 0.000 0.283 97 C C 1.760 176.720 174.990 -0.049 0.000 1.373 97 C CA 0.849 59.829 59.018 -0.065 0.000 1.781 97 C CB -1.255 26.440 27.740 -0.075 0.000 1.886 97 C HN 1.064 nan 8.230 nan 0.000 0.520 98 G N 0.551 109.330 108.800 -0.035 0.000 2.168 98 G HA2 -0.316 3.661 3.960 0.028 0.000 0.263 98 G HA3 -0.316 3.661 3.960 0.028 0.000 0.263 98 G C 0.757 175.644 174.900 -0.022 0.000 0.977 98 G CA 0.937 46.024 45.100 -0.021 0.000 0.659 98 G HN 0.684 nan 8.290 nan 0.000 0.533 99 K N -0.754 119.628 120.400 -0.031 0.000 2.481 99 K HA 0.257 4.593 4.320 0.028 0.000 0.210 99 K C 1.446 178.031 176.600 -0.026 0.000 1.161 99 K CA 0.358 56.628 56.287 -0.029 0.000 1.023 99 K CB 0.623 33.100 32.500 -0.039 0.000 0.971 99 K HN 0.648 nan 8.250 nan 0.000 0.577 100 C N 0.643 119.926 119.300 -0.029 0.000 2.347 100 C HA 0.344 4.821 4.460 0.028 0.000 0.366 100 C C 2.057 177.043 174.990 -0.007 0.000 1.241 100 C CA -0.880 58.121 59.018 -0.028 0.000 2.360 100 C CB 1.193 28.904 27.740 -0.049 0.000 2.290 100 C HN 0.539 nan 8.230 nan 0.000 0.587 101 R N 1.049 121.547 120.500 -0.003 0.000 2.105 101 R HA -0.088 4.269 4.340 0.028 0.000 0.239 101 R C 1.437 177.766 176.300 0.049 0.000 1.135 101 R CA 2.107 58.220 56.100 0.022 0.000 0.967 101 R CB -1.141 29.167 30.300 0.012 0.000 0.861 101 R HN 0.624 nan 8.270 nan 0.000 0.442 102 V N 1.366 121.290 119.914 0.017 0.000 2.270 102 V HA -0.281 3.856 4.120 0.028 0.000 0.245 102 V C 2.748 178.886 176.094 0.073 0.000 1.043 102 V CA 1.840 64.159 62.300 0.032 0.000 1.014 102 V CB -0.597 31.222 31.823 -0.007 0.000 0.645 102 V HN 0.538 nan 8.190 nan 0.000 0.447 103 C N -0.094 119.227 119.300 0.036 0.000 2.422 103 C HA -0.107 4.369 4.460 0.028 0.000 0.279 103 C C 2.663 177.684 174.990 0.051 0.000 1.305 103 C CA 0.636 59.676 59.018 0.037 0.000 1.757 103 C CB -1.047 26.696 27.740 0.005 0.000 1.962 103 C HN 0.508 nan 8.230 nan 0.000 0.499 104 K N -0.301 120.130 120.400 0.053 0.000 2.296 104 K HA -0.026 4.311 4.320 0.028 0.000 0.200 104 K C 0.857 177.496 176.600 0.064 0.000 1.048 104 K CA 0.302 56.616 56.287 0.045 0.000 0.966 104 K CB -0.303 32.217 32.500 0.033 0.000 0.754 104 K HN 0.645 nan 8.250 nan 0.000 0.466 105 H N 3.009 122.085 119.070 0.009 0.000 2.722 105 H HA 0.029 4.603 4.556 0.030 0.000 0.328 105 H C -1.693 173.647 175.328 0.019 0.000 1.067 105 H CA -1.428 54.628 56.048 0.013 0.000 1.447 105 H CB 1.560 31.331 29.762 0.016 0.000 1.469 105 H HN -0.117 nan 8.280 nan 0.000 0.544 106 P HA -0.133 nan 4.420 nan 0.000 0.219 106 P C 0.270 177.582 177.300 0.020 0.000 1.146 106 P CA 1.336 64.361 63.100 -0.124 0.000 0.808 106 P CB 0.423 32.004 31.700 -0.200 0.000 0.779 107 E N -0.857 119.458 120.200 0.192 0.000 2.562 107 E HA 0.241 4.608 4.350 0.028 0.000 0.214 107 E C 1.042 177.799 176.600 0.262 0.000 0.979 107 E CA -0.359 56.193 56.400 0.254 0.000 1.002 107 E CB 0.416 30.255 29.700 0.231 0.000 1.048 107 E HN 0.158 nan 8.360 nan 0.000 0.488 108 G N 1.075 110.076 108.800 0.334 0.000 2.448 108 G HA2 0.173 4.150 3.960 0.028 0.000 0.285 108 G HA3 0.173 4.150 3.960 0.028 0.000 0.285 108 G C 0.408 175.384 174.900 0.127 0.000 1.176 108 G CA -0.264 44.916 45.100 0.134 0.000 0.852 108 G HN 0.196 nan 8.290 nan 0.000 0.530 109 N N -0.225 118.549 118.700 0.123 0.000 2.026 109 N HA -0.020 4.736 4.740 0.028 0.000 0.239 109 N C -0.054 175.554 175.510 0.162 0.000 1.283 109 N CA -0.314 52.816 53.050 0.133 0.000 0.816 109 N CB 0.213 38.790 38.487 0.151 0.000 1.263 109 N HN 0.316 nan 8.380 nan 0.000 0.470 110 F N 4.126 124.069 119.950 -0.012 0.000 2.685 110 F HA 0.281 4.826 4.527 0.030 0.000 0.349 110 F C 0.649 176.427 175.800 -0.037 0.000 1.294 110 F CA -1.379 56.603 58.000 -0.030 0.000 1.201 110 F CB -1.033 37.956 39.000 -0.018 0.000 1.615 110 F HN 0.155 nan 8.300 nan 0.000 0.674 111 C N 6.125 125.344 119.300 -0.135 0.000 2.563 111 C HA -0.034 4.443 4.460 0.028 0.000 0.411 111 C C 2.105 176.895 174.990 -0.333 0.000 1.386 111 C CA -0.370 58.533 59.018 -0.190 0.000 1.703 111 C CB -0.828 26.826 27.740 -0.144 0.000 2.596 111 C HN 0.879 nan 8.230 nan 0.000 0.605 112 L N 4.353 125.435 121.223 -0.234 0.000 2.353 112 L HA -0.076 4.280 4.340 0.028 0.000 0.220 112 L C 2.109 178.850 176.870 -0.215 0.000 1.133 112 L CA 1.135 55.835 54.840 -0.233 0.000 0.798 112 L CB -0.500 41.475 42.059 -0.140 0.000 0.922 112 L HN 0.694 nan 8.230 nan 0.000 0.445 113 K N 0.728 121.013 120.400 -0.193 0.000 2.458 113 K HA 0.054 4.391 4.320 0.028 0.000 0.194 113 K C 0.246 176.740 176.600 -0.177 0.000 1.024 113 K CA -0.094 56.099 56.287 -0.156 0.000 1.108 113 K CB -0.728 31.698 32.500 -0.123 0.000 0.846 113 K HN 0.509 nan 8.250 nan 0.000 0.518 114 N N 0.408 118.949 118.700 -0.264 0.000 2.415 114 N HA -0.068 4.688 4.740 0.028 0.000 0.248 114 N C -0.070 175.342 175.510 -0.164 0.000 1.271 114 N CA -0.017 52.884 53.050 -0.249 0.000 0.913 114 N CB 0.642 38.850 38.487 -0.465 0.000 1.129 114 N HN -0.218 nan 8.380 nan 0.000 0.444 115 D N 0.168 120.515 120.400 -0.088 0.000 2.593 115 D HA 0.128 4.784 4.640 0.028 0.000 0.241 115 D C 0.221 176.506 176.300 -0.024 0.000 1.257 115 D CA -0.302 53.663 54.000 -0.058 0.000 0.828 115 D CB -0.015 40.750 40.800 -0.058 0.000 1.049 115 D HN 0.546 nan 8.370 nan 0.000 0.490 116 L N -0.740 120.512 121.223 0.049 0.000 2.388 116 L HA 0.280 4.637 4.340 0.028 0.000 0.209 116 L C 1.824 178.790 176.870 0.161 0.000 1.061 116 L CA 1.089 56.009 54.840 0.133 0.000 0.834 116 L CB -0.346 41.901 42.059 0.315 0.000 1.029 116 L HN -0.094 nan 8.230 nan 0.000 0.473 117 S N -0.058 115.758 115.700 0.193 0.000 2.356 117 S HA -0.005 4.482 4.470 0.028 0.000 0.223 117 S C 0.937 175.580 174.600 0.072 0.000 1.032 117 S CA 1.527 59.823 58.200 0.160 0.000 1.005 117 S CB -0.239 63.049 63.200 0.146 0.000 0.867 117 S HN 0.351 nan 8.310 nan 0.000 0.449 118 M N 1.285 120.906 119.600 0.035 0.000 1.949 118 M HA 0.335 4.832 4.480 0.028 0.000 0.234 118 M C -3.032 173.272 176.300 0.007 0.000 0.855 118 M CA -1.696 53.614 55.300 0.018 0.000 0.800 118 M CB 1.948 34.552 32.600 0.006 0.000 1.697 118 M HN -0.164 nan 8.290 nan 0.000 0.357 119 P HA 0.094 nan 4.420 nan 0.000 0.262 119 P C 0.024 177.320 177.300 -0.007 0.000 1.199 119 P CA 0.226 63.329 63.100 0.005 0.000 0.763 119 P CB 0.728 32.442 31.700 0.024 0.000 0.790 120 R N 2.571 123.072 120.500 0.002 0.000 2.167 120 R HA 0.187 4.544 4.340 0.028 0.000 0.201 120 R C 1.103 177.429 176.300 0.044 0.000 1.024 120 R CA 0.600 56.712 56.100 0.020 0.000 1.053 120 R CB -0.051 30.270 30.300 0.036 0.000 0.987 120 R HN 0.743 nan 8.270 nan 0.000 0.493 121 G N 2.304 111.151 108.800 0.079 0.000 2.256 121 G HA2 -0.264 3.712 3.960 0.028 0.000 0.272 121 G HA3 -0.264 3.712 3.960 0.028 0.000 0.272 121 G C 0.088 175.207 174.900 0.364 0.000 1.076 121 G CA 0.657 45.879 45.100 0.203 0.000 0.882 121 G HN 0.483 nan 8.290 nan 0.000 0.497 122 T N -3.682 110.988 114.554 0.193 0.000 2.742 122 T HA 0.826 5.193 4.350 0.028 0.000 0.282 122 T C 0.551 175.168 174.700 -0.137 0.000 1.025 122 T CA -1.085 61.077 62.100 0.102 0.000 1.020 122 T CB 1.721 70.636 68.868 0.078 0.000 1.317 122 T HN 0.131 nan 8.240 nan 0.000 0.538 123 M N 1.154 120.603 119.600 -0.252 0.000 2.245 123 M HA 0.328 4.825 4.480 0.028 0.000 0.292 123 M C 1.644 177.860 176.300 -0.140 0.000 1.176 123 M CA -0.533 54.588 55.300 -0.299 0.000 1.035 123 M CB 0.671 33.101 32.600 -0.283 0.000 1.440 123 M HN 0.720 nan 8.290 nan 0.000 0.494 124 Q N 1.060 120.791 119.800 -0.116 0.000 2.248 124 Q HA -0.185 4.172 4.340 0.028 0.000 0.208 124 Q C 0.912 176.875 176.000 -0.060 0.000 0.984 124 Q CA 1.640 57.395 55.803 -0.079 0.000 0.875 124 Q CB -0.453 28.241 28.738 -0.074 0.000 0.910 124 Q HN 0.696 nan 8.270 nan 0.000 0.433 125 D N -1.580 118.785 120.400 -0.059 0.000 2.328 125 D HA 0.050 4.707 4.640 0.028 0.000 0.226 125 D C 1.090 177.374 176.300 -0.027 0.000 1.066 125 D CA 0.782 54.759 54.000 -0.039 0.000 0.861 125 D CB -0.115 40.665 40.800 -0.032 0.000 0.912 125 D HN 0.248 nan 8.370 nan 0.000 0.521 126 G N -0.132 108.652 108.800 -0.027 0.000 2.176 126 G HA2 -0.258 3.719 3.960 0.028 0.000 0.253 126 G HA3 -0.258 3.719 3.960 0.028 0.000 0.253 126 G C 0.468 175.377 174.900 0.015 0.000 0.979 126 G CA 0.707 45.807 45.100 -0.000 0.000 0.641 126 G HN 0.841 nan 8.290 nan 0.000 0.530 127 T N -2.268 112.284 114.554 -0.005 0.000 2.927 127 T HA 0.778 5.145 4.350 0.028 0.000 0.286 127 T C 0.013 174.730 174.700 0.028 0.000 1.040 127 T CA 0.326 62.434 62.100 0.013 0.000 1.010 127 T CB 2.182 71.050 68.868 0.000 0.000 1.177 127 T HN 1.080 nan 8.240 nan 0.000 0.546 128 S N -0.952 114.794 115.700 0.076 0.000 2.638 128 S HA 0.511 4.998 4.470 0.028 0.000 0.298 128 S C 0.480 175.138 174.600 0.097 0.000 1.111 128 S CA -0.944 57.371 58.200 0.191 0.000 1.027 128 S CB 0.950 64.252 63.200 0.170 0.000 1.064 128 S HN 0.670 nan 8.310 nan 0.000 0.525 129 R N 1.279 121.831 120.500 0.087 0.000 2.437 129 R HA 0.235 4.592 4.340 0.028 0.000 0.257 129 R C -1.011 175.098 176.300 -0.319 0.000 0.927 129 R CA 0.147 56.140 56.100 -0.178 0.000 1.078 129 R CB -0.078 30.044 30.300 -0.297 0.000 1.161 129 R HN 0.500 nan 8.270 nan 0.000 0.529 130 F N 0.652 120.600 119.950 -0.004 0.000 2.443 130 F HA 0.412 4.955 4.527 0.028 0.000 0.335 130 F C 0.464 176.242 175.800 -0.035 0.000 1.104 130 F CA -0.468 57.497 58.000 -0.058 0.000 1.013 130 F CB 1.924 40.829 39.000 -0.157 0.000 1.136 130 F HN -0.332 nan 8.300 nan 0.000 0.470 131 T N 1.843 116.519 114.554 0.205 0.000 2.916 131 T HA 0.453 4.820 4.350 0.028 0.000 0.298 131 T C -1.595 173.184 174.700 0.131 0.000 1.031 131 T CA -0.640 61.536 62.100 0.127 0.000 0.993 131 T CB 1.541 70.466 68.868 0.094 0.000 1.045 131 T HN 0.751 nan 8.240 nan 0.000 0.454 132 C N 4.530 123.912 119.300 0.138 0.000 2.522 132 C HA 0.595 5.072 4.460 0.028 0.000 0.344 132 C C 0.508 175.658 174.990 0.266 0.000 1.104 132 C CA -0.464 58.669 59.018 0.192 0.000 1.317 132 C CB -0.757 27.089 27.740 0.177 0.000 1.896 132 C HN 1.097 nan 8.230 nan 0.000 0.443 133 R N 4.031 124.646 120.500 0.192 0.000 3.531 133 R HA -0.174 4.183 4.340 0.028 0.000 0.280 133 R C 1.169 177.543 176.300 0.123 0.000 1.130 133 R CA 1.068 57.256 56.100 0.145 0.000 0.757 133 R CB -1.908 28.477 30.300 0.142 0.000 1.218 133 R HN 2.014 nan 8.270 nan 0.000 0.454 134 G N -0.471 108.395 108.800 0.110 0.000 2.212 134 G HA2 -0.381 3.596 3.960 0.028 0.000 0.266 134 G HA3 -0.381 3.596 3.960 0.028 0.000 0.266 134 G C 0.093 175.052 174.900 0.098 0.000 0.978 134 G CA 0.951 46.103 45.100 0.087 0.000 0.632 134 G HN 0.373 nan 8.290 nan 0.000 0.537 135 K N 1.022 121.509 120.400 0.144 0.000 2.138 135 K HA 0.512 4.849 4.320 0.028 0.000 0.263 135 K C -2.788 173.872 176.600 0.101 0.000 0.965 135 K CA -2.026 54.349 56.287 0.146 0.000 0.868 135 K CB 1.825 34.479 32.500 0.257 0.000 1.083 135 K HN -0.008 nan 8.250 nan 0.000 0.443 136 P HA 0.175 nan 4.420 nan 0.000 0.280 136 P C -0.742 176.518 177.300 -0.066 0.000 1.244 136 P CA -0.207 62.895 63.100 0.003 0.000 0.784 136 P CB 0.578 32.263 31.700 -0.024 0.000 0.913 137 I N 2.791 123.331 120.570 -0.050 0.000 2.562 137 I HA 0.321 4.508 4.170 0.028 0.000 0.301 137 I C 0.743 176.834 176.117 -0.044 0.000 1.003 137 I CA -0.809 60.422 61.300 -0.116 0.000 1.127 137 I CB 0.959 38.867 38.000 -0.152 0.000 1.304 137 I HN 0.439 nan 8.210 nan 0.000 0.446 138 H N 3.738 122.837 119.070 0.049 0.000 2.607 138 H HA 0.283 4.857 4.556 0.030 0.000 0.367 138 H C 0.030 175.462 175.328 0.175 0.000 1.181 138 H CA 0.039 56.176 56.048 0.148 0.000 1.402 138 H CB 0.747 30.585 29.762 0.127 0.000 1.474 138 H HN 0.401 nan 8.280 nan 0.000 0.596 139 H N 0.855 120.159 119.070 0.390 0.000 2.495 139 H HA 0.122 4.694 4.556 0.028 0.000 0.350 139 H C -0.864 174.659 175.328 0.326 0.000 1.202 139 H CA -0.257 56.010 56.048 0.364 0.000 1.322 139 H CB 1.316 31.246 29.762 0.279 0.000 1.544 139 H HN 0.374 nan 8.280 nan 0.000 0.565 140 F N 2.200 122.292 119.950 0.237 0.000 2.460 140 F HA 0.192 4.735 4.527 0.026 0.000 0.341 140 F C 0.282 176.165 175.800 0.138 0.000 1.130 140 F CA -0.802 57.276 58.000 0.130 0.000 0.962 140 F CB 0.182 39.214 39.000 0.055 0.000 1.171 140 F HN 0.575 nan 8.300 nan 0.000 0.436 141 L N 6.089 127.037 121.223 -0.458 0.000 3.976 141 L HA -0.312 4.045 4.340 0.028 0.000 0.418 141 L C 1.235 178.072 176.870 -0.056 0.000 1.177 141 L CA 0.931 55.571 54.840 -0.333 0.000 0.968 141 L CB -1.934 39.819 42.059 -0.510 0.000 1.933 141 L HN 1.180 nan 8.230 nan 0.000 0.976 142 G N -1.167 107.654 108.800 0.035 0.000 2.166 142 G HA2 -0.399 3.578 3.960 0.028 0.000 0.260 142 G HA3 -0.399 3.578 3.960 0.028 0.000 0.260 142 G C 0.714 175.697 174.900 0.139 0.000 0.986 142 G CA 1.469 46.607 45.100 0.063 0.000 0.683 142 G HN 0.646 nan 8.290 nan 0.000 0.527 143 T N -4.085 110.585 114.554 0.194 0.000 3.151 143 T HA 0.421 4.788 4.350 0.028 0.000 0.239 143 T C 1.349 176.207 174.700 0.264 0.000 0.979 143 T CA 1.127 63.351 62.100 0.208 0.000 1.194 143 T CB 0.006 68.994 68.868 0.200 0.000 0.982 143 T HN 1.296 nan 8.240 nan 0.000 0.428 144 S N 2.107 117.970 115.700 0.271 0.000 3.484 144 S HA -0.156 4.331 4.470 0.028 0.000 0.384 144 S C 1.046 175.707 174.600 0.102 0.000 0.932 144 S CA 0.744 59.059 58.200 0.192 0.000 1.293 144 S CB -2.026 61.338 63.200 0.274 0.000 0.919 144 S HN 1.034 nan 8.310 nan 0.000 0.540 145 T N -2.551 112.015 114.554 0.021 0.000 3.118 145 T HA 0.122 4.488 4.350 0.028 0.000 0.260 145 T C 0.502 175.329 174.700 0.212 0.000 1.139 145 T CA 0.204 62.329 62.100 0.042 0.000 1.085 145 T CB -0.298 68.591 68.868 0.035 0.000 0.934 145 T HN 0.346 nan 8.240 nan 0.000 0.518 146 F N 2.845 122.862 119.950 0.112 0.000 2.705 146 F HA 0.656 5.200 4.527 0.028 0.000 0.355 146 F C 0.822 176.685 175.800 0.106 0.000 1.172 146 F CA -1.400 56.720 58.000 0.200 0.000 1.332 146 F CB -1.361 37.703 39.000 0.108 0.000 1.621 146 F HN 0.183 nan 8.300 nan 0.000 0.605 147 S N -0.511 115.259 115.700 0.117 0.000 2.547 147 S HA 0.276 4.763 4.470 0.028 0.000 0.270 147 S C 0.560 174.939 174.600 -0.368 0.000 1.150 147 S CA -0.525 57.651 58.200 -0.039 0.000 0.850 147 S CB 1.400 64.585 63.200 -0.024 0.000 1.118 147 S HN 0.379 nan 8.310 nan 0.000 0.461 148 Q N 0.650 120.294 119.800 -0.259 0.000 2.224 148 Q HA 0.061 4.418 4.340 0.028 0.000 0.203 148 Q C -0.707 174.918 176.000 -0.626 0.000 0.970 148 Q CA 1.286 56.787 55.803 -0.503 0.000 0.865 148 Q CB 0.115 28.792 28.738 -0.102 0.000 0.922 148 Q HN 0.626 nan 8.270 nan 0.000 0.445 149 Y N -1.667 118.544 120.300 -0.148 0.000 2.524 149 Y HA 0.443 5.010 4.550 0.028 0.000 0.347 149 Y C -0.193 175.750 175.900 0.073 0.000 1.005 149 Y CA -0.737 57.328 58.100 -0.058 0.000 1.025 149 Y CB 2.585 41.044 38.460 -0.001 0.000 1.275 149 Y HN -0.330 nan 8.280 nan 0.000 0.460 150 T N 1.294 115.985 114.554 0.228 0.000 2.843 150 T HA 0.746 5.113 4.350 0.028 0.000 0.302 150 T C -2.104 172.682 174.700 0.143 0.000 1.232 150 T CA -0.551 61.717 62.100 0.281 0.000 1.009 150 T CB 1.185 70.217 68.868 0.274 0.000 1.254 150 T HN 0.340 nan 8.240 nan 0.000 0.504 151 V N 3.710 123.672 119.914 0.080 0.000 2.444 151 V HA 0.757 4.894 4.120 0.028 0.000 0.294 151 V C -0.011 176.119 176.094 0.060 0.000 1.022 151 V CA -0.652 61.661 62.300 0.022 0.000 0.850 151 V CB 1.200 32.978 31.823 -0.074 0.000 0.992 151 V HN 0.873 nan 8.190 nan 0.000 0.426 152 V N 0.508 120.442 119.914 0.032 0.000 3.001 152 V HA 0.692 4.829 4.120 0.028 0.000 0.314 152 V C -0.488 175.596 176.094 -0.016 0.000 1.099 152 V CA -0.867 61.443 62.300 0.016 0.000 0.989 152 V CB 2.265 34.112 31.823 0.040 0.000 1.040 152 V HN 0.716 nan 8.190 nan 0.000 0.434 153 D N 1.512 121.891 120.400 -0.035 0.000 2.341 153 D HA 0.106 4.763 4.640 0.028 0.000 0.245 153 D C 0.877 177.170 176.300 -0.012 0.000 1.106 153 D CA 0.292 54.275 54.000 -0.028 0.000 0.905 153 D CB 2.076 42.847 40.800 -0.048 0.000 1.202 153 D HN 0.938 nan 8.370 nan 0.000 0.426 154 E N 1.409 121.615 120.200 0.010 0.000 2.171 154 E HA -0.210 4.157 4.350 0.028 0.000 0.197 154 E C 1.988 178.581 176.600 -0.012 0.000 0.997 154 E CA 1.041 57.449 56.400 0.013 0.000 0.810 154 E CB -0.066 29.664 29.700 0.051 0.000 0.738 154 E HN 0.624 nan 8.360 nan 0.000 0.467 155 I N -1.991 118.560 120.570 -0.031 0.000 2.916 155 I HA -0.043 4.144 4.170 0.028 0.000 0.267 155 I C 1.167 177.248 176.117 -0.061 0.000 1.263 155 I CA 0.839 62.109 61.300 -0.050 0.000 1.471 155 I CB 0.198 38.158 38.000 -0.066 0.000 1.089 155 I HN -0.121 nan 8.210 nan 0.000 0.468 156 S N 0.737 116.405 115.700 -0.052 0.000 2.561 156 S HA 0.439 4.926 4.470 0.028 0.000 0.245 156 S C -0.107 174.468 174.600 -0.042 0.000 1.001 156 S CA -0.287 57.877 58.200 -0.060 0.000 1.002 156 S CB 0.395 63.568 63.200 -0.045 0.000 0.805 156 S HN 0.316 nan 8.310 nan 0.000 0.458 157 V N 0.973 120.866 119.914 -0.035 0.000 2.932 157 V HA 0.858 4.995 4.120 0.028 0.000 0.307 157 V C -1.684 174.400 176.094 -0.017 0.000 1.147 157 V CA -0.589 61.699 62.300 -0.019 0.000 0.951 157 V CB 1.946 33.766 31.823 -0.004 0.000 1.031 157 V HN 0.256 nan 8.190 nan 0.000 0.426 158 A N 5.213 128.027 122.820 -0.010 0.000 2.386 158 A HA 0.783 5.120 4.320 0.028 0.000 0.311 158 A C -0.807 176.780 177.584 0.005 0.000 1.068 158 A CA -0.790 51.245 52.037 -0.002 0.000 0.743 158 A CB 1.683 20.684 19.000 0.000 0.000 1.258 158 A HN 0.883 nan 8.150 nan 0.000 0.429 159 K N 2.139 122.543 120.400 0.007 0.000 2.205 159 K HA 0.599 4.936 4.320 0.028 0.000 0.279 159 K C -0.452 176.155 176.600 0.013 0.000 1.027 159 K CA -0.281 56.011 56.287 0.009 0.000 0.932 159 K CB 0.370 32.874 32.500 0.008 0.000 1.032 159 K HN 0.706 nan 8.250 nan 0.000 0.466 160 I N -0.903 119.676 120.570 0.014 0.000 3.170 160 I HA 0.395 4.582 4.170 0.028 0.000 0.312 160 I C -0.406 175.721 176.117 0.017 0.000 1.085 160 I CA -1.268 60.044 61.300 0.020 0.000 0.999 160 I CB 1.337 39.353 38.000 0.027 0.000 1.233 160 I HN 0.508 nan 8.210 nan 0.000 0.467 161 D N 1.947 122.358 120.400 0.019 0.000 2.583 161 D HA 0.021 4.678 4.640 0.028 0.000 0.232 161 D C 1.064 177.371 176.300 0.011 0.000 1.128 161 D CA 0.888 54.896 54.000 0.013 0.000 0.859 161 D CB 1.546 42.353 40.800 0.012 0.000 1.169 161 D HN 0.735 nan 8.370 nan 0.000 0.481 162 A N 3.825 126.648 122.820 0.005 0.000 2.067 162 A HA 0.059 4.396 4.320 0.028 0.000 0.219 162 A C 1.762 179.348 177.584 0.003 0.000 1.158 162 A CA 1.471 53.510 52.037 0.004 0.000 0.661 162 A CB -0.190 18.810 19.000 0.001 0.000 0.801 162 A HN 0.620 nan 8.150 nan 0.000 0.452 163 A N -0.167 122.653 122.820 0.001 0.000 2.462 163 A HA 0.493 4.829 4.320 0.028 0.000 0.261 163 A C 0.623 178.212 177.584 0.008 0.000 1.323 163 A CA -0.108 51.928 52.037 -0.002 0.000 0.913 163 A CB -0.344 18.647 19.000 -0.014 0.000 1.028 163 A HN 0.228 nan 8.150 nan 0.000 0.511 164 S N 2.708 118.422 115.700 0.023 0.000 2.548 164 S HA 0.358 4.845 4.470 0.028 0.000 0.277 164 S C -2.461 172.173 174.600 0.058 0.000 1.315 164 S CA -0.662 57.570 58.200 0.053 0.000 1.050 164 S CB 0.621 63.853 63.200 0.054 0.000 0.918 164 S HN 0.400 nan 8.310 nan 0.000 0.497 165 P HA 0.207 nan 4.420 nan 0.000 0.256 165 P C 0.664 177.999 177.300 0.060 0.000 1.689 165 P CA -0.271 62.879 63.100 0.083 0.000 1.124 165 P CB 0.119 31.899 31.700 0.134 0.000 1.766 166 L N 2.080 123.325 121.223 0.037 0.000 2.137 166 L HA -0.220 4.137 4.340 0.028 0.000 0.213 166 L C 2.388 179.270 176.870 0.021 0.000 1.085 166 L CA 1.740 56.594 54.840 0.024 0.000 0.760 166 L CB -0.826 41.244 42.059 0.019 0.000 0.893 166 L HN 0.354 nan 8.230 nan 0.000 0.434 167 E N 0.625 120.842 120.200 0.029 0.000 2.482 167 E HA -0.165 4.202 4.350 0.028 0.000 0.196 167 E C 1.455 178.056 176.600 0.002 0.000 1.047 167 E CA 0.860 57.276 56.400 0.028 0.000 0.869 167 E CB 0.128 29.849 29.700 0.035 0.000 0.836 167 E HN 0.511 nan 8.360 nan 0.000 0.520 168 K N 0.390 120.774 120.400 -0.025 0.000 2.273 168 K HA 0.056 4.393 4.320 0.028 0.000 0.206 168 K C 2.183 178.638 176.600 -0.243 0.000 1.072 168 K CA 0.828 57.047 56.287 -0.113 0.000 0.953 168 K CB 0.219 32.678 32.500 -0.069 0.000 1.043 168 K HN 0.059 nan 8.250 nan 0.000 0.477 169 V N 0.916 120.692 119.914 -0.229 0.000 2.828 169 V HA -0.249 3.888 4.120 0.028 0.000 0.260 169 V C 2.307 178.346 176.094 -0.092 0.000 1.101 169 V CA 1.597 63.760 62.300 -0.229 0.000 1.123 169 V CB -1.805 29.963 31.823 -0.091 0.000 0.704 169 V HN 0.491 nan 8.190 nan 0.000 0.493 170 C N -0.354 118.921 119.300 -0.041 0.000 2.419 170 C HA -0.007 4.470 4.460 0.028 0.000 0.281 170 C C 2.435 177.451 174.990 0.042 0.000 1.336 170 C CA 0.541 59.570 59.018 0.018 0.000 1.770 170 C CB -1.911 25.851 27.740 0.037 0.000 1.929 170 C HN 0.569 nan 8.230 nan 0.000 0.509 171 L N 0.656 121.883 121.223 0.005 0.000 2.265 171 L HA -0.024 4.332 4.340 0.028 0.000 0.215 171 L C 2.611 179.574 176.870 0.156 0.000 1.117 171 L CA 1.246 56.122 54.840 0.061 0.000 0.782 171 L CB -0.496 41.572 42.059 0.015 0.000 0.914 171 L HN 0.350 nan 8.230 nan 0.000 0.441 172 I N -0.129 120.506 120.570 0.107 0.000 3.001 172 I HA -0.126 4.061 4.170 0.028 0.000 0.268 172 I C 2.334 178.658 176.117 0.346 0.000 1.267 172 I CA 0.814 62.236 61.300 0.204 0.000 1.472 172 I CB -0.469 37.585 38.000 0.090 0.000 1.089 172 I HN 0.235 nan 8.210 nan 0.000 0.468 173 G N -0.726 108.258 108.800 0.307 0.000 2.572 173 G HA2 -0.124 3.853 3.960 0.028 0.000 0.216 173 G HA3 -0.124 3.853 3.960 0.028 0.000 0.216 173 G C 1.028 176.342 174.900 0.691 0.000 1.133 173 G CA 0.825 46.153 45.100 0.380 0.000 0.791 173 G HN 0.486 nan 8.290 nan 0.000 0.538 174 C N -2.637 117.055 119.300 0.654 0.000 3.404 174 C HA 0.467 4.944 4.460 0.028 0.000 0.115 174 C C 2.867 178.148 174.990 0.485 0.000 2.694 174 C CA 1.498 60.990 59.018 0.791 0.000 0.824 174 C CB -0.412 27.665 27.740 0.562 0.000 1.534 174 C HN 0.399 nan 8.230 nan 0.000 0.643 175 G N 0.985 109.964 108.800 0.299 0.000 2.703 175 G HA2 -0.347 3.630 3.960 0.028 0.000 0.222 175 G HA3 -0.347 3.630 3.960 0.028 0.000 0.222 175 G C 1.324 176.314 174.900 0.150 0.000 1.183 175 G CA 1.955 47.173 45.100 0.196 0.000 0.775 175 G HN 0.694 nan 8.290 nan 0.000 0.615 176 F N 2.005 121.983 119.950 0.048 0.000 2.060 176 F HA -0.050 4.495 4.527 0.030 0.000 0.295 176 F C 3.003 178.774 175.800 -0.048 0.000 1.120 176 F CA 2.079 60.055 58.000 -0.041 0.000 1.205 176 F CB -0.519 38.392 39.000 -0.148 0.000 0.986 176 F HN 0.168 nan 8.300 nan 0.000 0.470 177 S N -0.183 115.403 115.700 -0.190 0.000 2.383 177 S HA -0.204 4.283 4.470 0.028 0.000 0.229 177 S C 1.930 176.403 174.600 -0.211 0.000 1.030 177 S CA 1.687 59.700 58.200 -0.312 0.000 1.002 177 S CB -0.838 62.078 63.200 -0.474 0.000 0.829 177 S HN 0.509 nan 8.310 nan 0.000 0.467 178 T N 1.768 116.248 114.554 -0.124 0.000 2.595 178 T HA -0.072 4.294 4.350 0.028 0.000 0.264 178 T C 2.136 176.783 174.700 -0.088 0.000 1.058 178 T CA 1.543 63.634 62.100 -0.015 0.000 1.166 178 T CB -1.034 67.952 68.868 0.196 0.000 0.863 178 T HN 0.551 nan 8.240 nan 0.000 0.415 179 G N -0.561 108.173 108.800 -0.109 0.000 2.418 179 G HA2 -0.234 3.743 3.960 0.028 0.000 0.217 179 G HA3 -0.234 3.743 3.960 0.028 0.000 0.217 179 G C 1.420 176.160 174.900 -0.266 0.000 1.158 179 G CA 0.754 45.757 45.100 -0.162 0.000 0.771 179 G HN 0.504 nan 8.290 nan 0.000 0.545 180 Y N 1.644 121.629 120.300 -0.526 0.000 2.114 180 Y HA -0.031 4.536 4.550 0.028 0.000 0.284 180 Y C 2.902 178.585 175.900 -0.360 0.000 1.143 180 Y CA 1.812 59.585 58.100 -0.546 0.000 1.135 180 Y CB -0.484 37.366 38.460 -1.016 0.000 0.980 180 Y HN 0.148 nan 8.280 nan 0.000 0.499 181 G N -1.452 107.230 108.800 -0.197 0.000 2.418 181 G HA2 -0.243 3.734 3.960 0.028 0.000 0.217 181 G HA3 -0.243 3.734 3.960 0.028 0.000 0.217 181 G C 1.871 176.524 174.900 -0.411 0.000 1.158 181 G CA 1.044 45.786 45.100 -0.598 0.000 0.771 181 G HN 0.422 nan 8.290 nan 0.000 0.545 182 S N 0.974 116.520 115.700 -0.256 0.000 2.374 182 S HA -0.136 4.351 4.470 0.028 0.000 0.227 182 S C 2.730 177.323 174.600 -0.011 0.000 1.037 182 S CA 1.519 59.668 58.200 -0.085 0.000 1.024 182 S CB -0.365 62.842 63.200 0.012 0.000 0.861 182 S HN 0.617 nan 8.310 nan 0.000 0.456 183 A N 0.876 123.571 122.820 -0.208 0.000 1.855 183 A HA 0.031 4.368 4.320 0.028 0.000 0.213 183 A C 2.410 179.836 177.584 -0.263 0.000 1.195 183 A CA 1.496 53.385 52.037 -0.247 0.000 0.610 183 A CB -0.755 17.921 19.000 -0.540 0.000 0.837 183 A HN 0.553 nan 8.150 nan 0.000 0.444 184 V N -2.347 117.351 119.914 -0.359 0.000 2.878 184 V HA 0.112 4.249 4.120 0.028 0.000 0.250 184 V C 1.981 177.948 176.094 -0.212 0.000 1.075 184 V CA 2.271 64.393 62.300 -0.296 0.000 1.096 184 V CB -0.345 31.282 31.823 -0.326 0.000 0.724 184 V HN 0.439 nan 8.190 nan 0.000 0.467 185 K N 0.283 120.524 120.400 -0.265 0.000 2.225 185 K HA 0.245 4.582 4.320 0.028 0.000 0.204 185 K C 1.771 178.269 176.600 -0.169 0.000 1.047 185 K CA 1.483 57.617 56.287 -0.256 0.000 0.970 185 K CB 0.146 32.338 32.500 -0.513 0.000 0.939 185 K HN 0.266 nan 8.250 nan 0.000 0.472 186 V N 1.011 120.832 119.914 -0.156 0.000 2.278 186 V HA -0.003 4.134 4.120 0.028 0.000 0.238 186 V C 2.307 178.399 176.094 -0.003 0.000 1.039 186 V CA 1.859 64.119 62.300 -0.067 0.000 1.017 186 V CB -0.619 31.174 31.823 -0.050 0.000 0.657 186 V HN 0.441 nan 8.190 nan 0.000 0.462 187 A N -1.134 121.709 122.820 0.038 0.000 1.930 187 A HA -0.113 4.223 4.320 0.028 0.000 0.217 187 A C 1.142 178.728 177.584 0.003 0.000 1.175 187 A CA 1.064 53.150 52.037 0.082 0.000 0.627 187 A CB -0.390 18.700 19.000 0.151 0.000 0.815 187 A HN 0.623 nan 8.150 nan 0.000 0.443 188 K N -0.782 119.550 120.400 -0.113 0.000 3.898 188 K HA -0.102 4.235 4.320 0.028 0.000 0.282 188 K C -0.668 175.703 176.600 -0.382 0.000 1.014 188 K CA 0.297 56.489 56.287 -0.159 0.000 0.848 188 K CB -2.024 30.454 32.500 -0.037 0.000 1.469 188 K HN 0.232 nan 8.250 nan 0.000 0.446 189 V N 1.971 121.516 119.914 -0.615 0.000 2.540 189 V HA -0.015 4.122 4.120 0.028 0.000 0.297 189 V C 1.357 177.193 176.094 -0.429 0.000 1.024 189 V CA 0.602 62.307 62.300 -0.992 0.000 1.105 189 V CB 0.905 32.354 31.823 -0.622 0.000 0.938 189 V HN 0.579 nan 8.190 nan 0.000 0.482 190 T N 2.626 117.050 114.554 -0.216 0.000 2.918 190 T HA 0.443 4.810 4.350 0.028 0.000 0.283 190 T C -0.236 174.485 174.700 0.034 0.000 1.001 190 T CA -0.727 61.388 62.100 0.025 0.000 1.041 190 T CB 1.148 70.118 68.868 0.170 0.000 1.028 190 T HN 0.629 nan 8.240 nan 0.000 0.511 191 Q N 0.159 119.974 119.800 0.025 0.000 2.337 191 Q HA 0.412 4.769 4.340 0.028 0.000 0.270 191 Q C 1.398 177.425 176.000 0.045 0.000 1.002 191 Q CA 1.398 57.215 55.803 0.024 0.000 0.888 191 Q CB -0.161 28.586 28.738 0.015 0.000 1.222 191 Q HN 1.252 nan 8.270 nan 0.000 0.400 192 G N 2.266 111.093 108.800 0.045 0.000 2.159 192 G HA2 -0.299 3.678 3.960 0.028 0.000 0.256 192 G HA3 -0.299 3.678 3.960 0.028 0.000 0.256 192 G C 0.024 174.972 174.900 0.080 0.000 0.977 192 G CA 0.367 45.498 45.100 0.051 0.000 0.652 192 G HN 0.884 nan 8.290 nan 0.000 0.531 193 S N -0.676 115.100 115.700 0.126 0.000 2.652 193 S HA 0.717 5.203 4.470 0.028 0.000 0.270 193 S C 0.079 174.786 174.600 0.179 0.000 1.243 193 S CA 0.291 58.612 58.200 0.201 0.000 0.999 193 S CB 1.932 65.388 63.200 0.427 0.000 0.973 193 S HN 0.519 nan 8.310 nan 0.000 0.544 194 T N 1.369 116.035 114.554 0.187 0.000 2.771 194 T HA 0.537 4.904 4.350 0.028 0.000 0.281 194 T C -0.477 174.355 174.700 0.219 0.000 0.982 194 T CA -0.434 61.755 62.100 0.148 0.000 0.978 194 T CB 0.030 68.951 68.868 0.089 0.000 0.930 194 T HN 0.757 nan 8.240 nan 0.000 0.447 195 C N 2.639 122.068 119.300 0.213 0.000 2.529 195 C HA 0.962 5.439 4.460 0.028 0.000 0.329 195 C C 0.231 175.345 174.990 0.207 0.000 1.194 195 C CA -0.782 58.416 59.018 0.300 0.000 1.779 195 C CB 0.990 28.927 27.740 0.328 0.000 2.322 195 C HN 1.005 nan 8.230 nan 0.000 0.500 196 A N 1.597 124.581 122.820 0.272 0.000 2.375 196 A HA 0.749 5.086 4.320 0.028 0.000 0.295 196 A C -1.273 176.497 177.584 0.310 0.000 1.066 196 A CA -0.254 51.883 52.037 0.167 0.000 0.722 196 A CB 0.893 19.971 19.000 0.129 0.000 1.206 196 A HN 0.720 nan 8.150 nan 0.000 0.435 197 V N 2.787 122.792 119.914 0.151 0.000 2.378 197 V HA 0.444 4.581 4.120 0.028 0.000 0.288 197 V C -1.043 175.119 176.094 0.113 0.000 1.016 197 V CA -0.333 62.109 62.300 0.237 0.000 0.840 197 V CB 0.821 32.698 31.823 0.090 0.000 0.994 197 V HN 0.699 nan 8.190 nan 0.000 0.431 198 F N 2.890 122.929 119.950 0.148 0.000 2.411 198 F HA 0.710 5.260 4.527 0.040 0.000 0.355 198 F C 0.948 176.820 175.800 0.121 0.000 1.117 198 F CA -0.053 58.019 58.000 0.121 0.000 1.139 198 F CB 1.329 40.396 39.000 0.111 0.000 1.120 198 F HN 0.787 nan 8.300 nan 0.000 0.493 199 G N 4.191 113.128 108.800 0.228 0.000 3.421 199 G HA2 -0.133 3.844 3.960 0.028 0.000 0.686 199 G HA3 -0.133 3.844 3.960 0.028 0.000 0.686 199 G C -0.800 174.184 174.900 0.139 0.000 1.056 199 G CA -1.062 44.147 45.100 0.182 0.000 0.891 199 G HN 0.708 nan 8.290 nan 0.000 0.514 200 L N 2.792 124.092 121.223 0.127 0.000 3.108 200 L HA 0.458 4.815 4.340 0.028 0.000 0.251 200 L C 1.585 178.510 176.870 0.091 0.000 1.315 200 L CA 0.082 54.989 54.840 0.112 0.000 1.048 200 L CB 0.083 42.234 42.059 0.153 0.000 1.432 200 L HN 0.744 nan 8.230 nan 0.000 0.543 201 G N -0.456 108.393 108.800 0.081 0.000 2.630 201 G HA2 0.335 4.312 3.960 0.028 0.000 0.223 201 G HA3 0.335 4.312 3.960 0.028 0.000 0.223 201 G C 1.047 175.985 174.900 0.063 0.000 1.434 201 G CA 0.295 45.433 45.100 0.064 0.000 1.057 201 G HN 0.226 nan 8.290 nan 0.000 0.570 202 G N -0.193 108.640 108.800 0.055 0.000 2.418 202 G HA2 0.068 4.045 3.960 0.028 0.000 0.217 202 G HA3 0.068 4.045 3.960 0.028 0.000 0.217 202 G C 1.900 176.842 174.900 0.070 0.000 1.158 202 G CA 1.891 47.029 45.100 0.064 0.000 0.771 202 G HN 0.858 nan 8.290 nan 0.000 0.545 203 A N 0.755 123.614 122.820 0.065 0.000 1.897 203 A HA 0.261 4.598 4.320 0.028 0.000 0.215 203 A C 2.703 180.302 177.584 0.026 0.000 1.181 203 A CA 1.882 53.952 52.037 0.055 0.000 0.620 203 A CB -1.005 18.040 19.000 0.075 0.000 0.821 203 A HN 0.484 nan 8.150 nan 0.000 0.443 204 G N 0.069 108.896 108.800 0.045 0.000 2.421 204 G HA2 -0.185 3.792 3.960 0.028 0.000 0.216 204 G HA3 -0.185 3.792 3.960 0.028 0.000 0.216 204 G C 1.536 176.436 174.900 0.001 0.000 1.171 204 G CA 1.069 46.187 45.100 0.030 0.000 0.775 204 G HN 0.418 nan 8.290 nan 0.000 0.543 205 L N 0.886 122.130 121.223 0.034 0.000 2.131 205 L HA -0.090 4.266 4.340 0.028 0.000 0.210 205 L C 3.097 179.986 176.870 0.032 0.000 1.092 205 L CA 1.169 56.034 54.840 0.042 0.000 0.759 205 L CB -0.261 41.841 42.059 0.072 0.000 0.903 205 L HN 0.178 nan 8.230 nan 0.000 0.435 206 S N -0.811 114.903 115.700 0.023 0.000 2.428 206 S HA -0.090 4.397 4.470 0.028 0.000 0.230 206 S C 2.026 176.551 174.600 -0.126 0.000 1.014 206 S CA 0.740 58.939 58.200 -0.001 0.000 0.957 206 S CB -0.015 63.154 63.200 -0.052 0.000 0.784 206 S HN 0.160 nan 8.310 nan 0.000 0.499 207 V N 2.222 122.023 119.914 -0.188 0.000 2.358 207 V HA -0.140 3.997 4.120 0.028 0.000 0.246 207 V C 2.052 177.918 176.094 -0.381 0.000 1.047 207 V CA 1.431 63.498 62.300 -0.388 0.000 1.035 207 V CB -0.621 30.919 31.823 -0.471 0.000 0.658 207 V HN 0.459 nan 8.190 nan 0.000 0.452 208 I N -0.689 119.753 120.570 -0.214 0.000 2.226 208 I HA -0.321 3.866 4.170 0.028 0.000 0.245 208 I C 2.540 178.601 176.117 -0.094 0.000 1.100 208 I CA 1.859 63.077 61.300 -0.138 0.000 1.374 208 I CB -0.326 37.643 38.000 -0.051 0.000 1.057 208 I HN 0.282 nan 8.210 nan 0.000 0.413 209 M N 0.274 119.860 119.600 -0.023 0.000 2.080 209 M HA -0.162 4.335 4.480 0.028 0.000 0.260 209 M C 2.395 178.678 176.300 -0.029 0.000 1.068 209 M CA 2.219 57.571 55.300 0.086 0.000 1.109 209 M CB -0.933 31.831 32.600 0.272 0.000 1.342 209 M HN 0.376 nan 8.290 nan 0.000 0.405 210 G N -0.668 107.959 108.800 -0.288 0.000 2.408 210 G HA2 -0.189 3.788 3.960 0.028 0.000 0.217 210 G HA3 -0.189 3.788 3.960 0.028 0.000 0.217 210 G C 1.507 176.136 174.900 -0.453 0.000 1.150 210 G CA 0.945 45.600 45.100 -0.742 0.000 0.776 210 G HN 0.465 nan 8.290 nan 0.000 0.542 211 C N 0.048 119.141 119.300 -0.345 0.000 2.432 211 C HA 0.039 4.516 4.460 0.028 0.000 0.277 211 C C 2.740 177.643 174.990 -0.145 0.000 1.249 211 C CA 1.242 60.112 59.018 -0.246 0.000 1.725 211 C CB -0.599 27.020 27.740 -0.202 0.000 2.028 211 C HN 0.573 nan 8.230 nan 0.000 0.477 212 K N 1.114 121.456 120.400 -0.097 0.000 2.057 212 K HA -0.126 4.211 4.320 0.028 0.000 0.207 212 K C 2.083 178.670 176.600 -0.021 0.000 1.049 212 K CA 1.603 57.870 56.287 -0.033 0.000 0.931 212 K CB -0.298 32.206 32.500 0.007 0.000 0.714 212 K HN 0.402 nan 8.250 nan 0.000 0.440 213 A N 0.876 123.677 122.820 -0.031 0.000 1.972 213 A HA -0.052 4.285 4.320 0.028 0.000 0.219 213 A C 2.210 179.770 177.584 -0.041 0.000 1.169 213 A CA 1.677 53.719 52.037 0.009 0.000 0.635 213 A CB -0.647 18.389 19.000 0.060 0.000 0.810 213 A HN 0.469 nan 8.150 nan 0.000 0.446 214 A N -1.902 120.847 122.820 -0.119 0.000 2.209 214 A HA 0.373 4.710 4.320 0.028 0.000 0.212 214 A C 1.832 179.375 177.584 -0.069 0.000 1.158 214 A CA 1.368 53.333 52.037 -0.120 0.000 0.742 214 A CB -0.871 18.008 19.000 -0.203 0.000 0.790 214 A HN 1.888 nan 8.150 nan 0.000 0.472 215 G N -2.249 106.526 108.800 -0.041 0.000 2.159 215 G HA2 0.128 4.105 3.960 0.028 0.000 0.227 215 G HA3 0.128 4.105 3.960 0.028 0.000 0.227 215 G C 0.429 175.328 174.900 -0.001 0.000 0.986 215 G CA 0.166 45.259 45.100 -0.012 0.000 0.651 215 G HN 1.635 nan 8.290 nan 0.000 0.523 216 A N 0.162 122.975 122.820 -0.011 0.000 2.567 216 A HA 0.627 4.964 4.320 0.028 0.000 0.240 216 A C 1.699 179.302 177.584 0.031 0.000 1.053 216 A CA 1.292 53.343 52.037 0.024 0.000 0.755 216 A CB 0.351 19.364 19.000 0.022 0.000 0.978 216 A HN 1.842 nan 8.150 nan 0.000 0.507 217 A N 2.828 125.676 122.820 0.046 0.000 2.021 217 A HA 0.203 4.540 4.320 0.028 0.000 0.216 217 A C 1.325 178.929 177.584 0.034 0.000 1.163 217 A CA 1.210 53.269 52.037 0.036 0.000 0.676 217 A CB 0.029 19.052 19.000 0.038 0.000 0.818 217 A HN 0.807 nan 8.150 nan 0.000 0.453 218 R N -0.598 119.930 120.500 0.046 0.000 2.538 218 R HA 0.654 5.011 4.340 0.028 0.000 0.292 218 R C -1.975 174.352 176.300 0.044 0.000 1.008 218 R CA -0.427 55.695 56.100 0.037 0.000 0.896 218 R CB 1.159 31.481 30.300 0.037 0.000 1.187 218 R HN 0.234 nan 8.270 nan 0.000 0.440 219 I N 6.729 127.311 120.570 0.020 0.000 2.521 219 I HA 0.303 4.490 4.170 0.028 0.000 0.277 219 I C -0.528 175.578 176.117 -0.019 0.000 1.054 219 I CA -0.525 60.785 61.300 0.016 0.000 1.117 219 I CB 1.637 39.636 38.000 -0.000 0.000 1.217 219 I HN 0.475 nan 8.210 nan 0.000 0.469 220 I N 5.027 125.582 120.570 -0.025 0.000 2.325 220 I HA 0.374 4.561 4.170 0.028 0.000 0.291 220 I C 1.009 177.051 176.117 -0.125 0.000 1.019 220 I CA -0.175 61.072 61.300 -0.088 0.000 1.302 220 I CB 1.057 38.998 38.000 -0.098 0.000 1.401 220 I HN 0.549 nan 8.210 nan 0.000 0.485 221 G N 5.604 114.301 108.800 -0.173 0.000 2.377 221 G HA2 0.579 4.555 3.960 0.028 0.000 0.299 221 G HA3 0.579 4.555 3.960 0.028 0.000 0.299 221 G C -0.721 174.028 174.900 -0.251 0.000 1.150 221 G CA -0.311 44.690 45.100 -0.166 0.000 0.847 221 G HN 0.382 nan 8.290 nan 0.000 0.501 222 V N 2.585 122.373 119.914 -0.211 0.000 2.531 222 V HA 0.593 4.730 4.120 0.028 0.000 0.301 222 V C -0.936 175.187 176.094 0.048 0.000 1.034 222 V CA -0.729 61.444 62.300 -0.212 0.000 0.865 222 V CB 1.806 33.230 31.823 -0.664 0.000 0.995 222 V HN 0.808 nan 8.190 nan 0.000 0.424 223 D N 2.346 122.902 120.400 0.260 0.000 2.706 223 D HA 0.349 5.006 4.640 0.028 0.000 0.225 223 D C 0.473 176.911 176.300 0.230 0.000 1.241 223 D CA -0.474 53.685 54.000 0.265 0.000 0.784 223 D CB 2.452 43.434 40.800 0.302 0.000 1.521 223 D HN 0.494 nan 8.370 nan 0.000 0.461 224 I N -0.519 120.126 120.570 0.126 0.000 3.428 224 I HA 0.222 4.408 4.170 0.028 0.000 0.286 224 I C 0.527 176.633 176.117 -0.017 0.000 1.287 224 I CA 0.088 61.436 61.300 0.080 0.000 1.396 224 I CB -0.049 37.998 38.000 0.078 0.000 1.062 224 I HN -0.039 nan 8.210 nan 0.000 0.471 225 N N 2.943 121.595 118.700 -0.081 0.000 2.609 225 N HA 0.119 4.875 4.740 0.028 0.000 0.234 225 N C 0.969 176.204 175.510 -0.459 0.000 1.001 225 N CA -0.446 52.499 53.050 -0.175 0.000 0.926 225 N CB 0.956 39.386 38.487 -0.095 0.000 1.130 225 N HN 0.353 nan 8.380 nan 0.000 0.510 226 K N 1.336 121.379 120.400 -0.595 0.000 2.286 226 K HA -0.138 4.199 4.320 0.028 0.000 0.203 226 K C 0.089 176.251 176.600 -0.730 0.000 1.045 226 K CA 1.214 56.847 56.287 -1.090 0.000 0.935 226 K CB 0.165 32.353 32.500 -0.519 0.000 0.737 226 K HN 0.216 nan 8.250 nan 0.000 0.460 227 D N 1.210 121.394 120.400 -0.360 0.000 2.309 227 D HA -0.082 4.574 4.640 0.028 0.000 0.212 227 D C 1.335 177.557 176.300 -0.130 0.000 0.968 227 D CA 0.838 54.730 54.000 -0.179 0.000 0.882 227 D CB 0.106 40.846 40.800 -0.100 0.000 0.918 227 D HN 0.201 nan 8.370 nan 0.000 0.503 228 K N -0.117 120.170 120.400 -0.189 0.000 2.418 228 K HA 0.020 4.357 4.320 0.028 0.000 0.195 228 K C 1.542 178.248 176.600 0.176 0.000 1.035 228 K CA 0.072 56.354 56.287 -0.008 0.000 1.003 228 K CB -0.167 32.350 32.500 0.027 0.000 0.793 228 K HN 0.194 nan 8.250 nan 0.000 0.494 229 F N 1.375 121.337 119.950 0.020 0.000 2.186 229 F HA -0.055 4.488 4.527 0.026 0.000 0.299 229 F C 2.399 178.210 175.800 0.018 0.000 1.090 229 F CA 0.327 58.337 58.000 0.017 0.000 1.307 229 F CB -1.402 37.607 39.000 0.016 0.000 1.019 229 F HN -0.027 nan 8.300 nan 0.000 0.489 230 A N 0.152 123.087 122.820 0.193 0.000 1.865 230 A HA -0.264 4.072 4.320 0.028 0.000 0.217 230 A C 2.323 179.963 177.584 0.094 0.000 1.191 230 A CA 2.130 54.236 52.037 0.116 0.000 0.623 230 A CB -0.817 18.228 19.000 0.075 0.000 0.826 230 A HN 0.317 nan 8.150 nan 0.000 0.444 231 K N -0.427 120.027 120.400 0.090 0.000 2.057 231 K HA -0.007 4.330 4.320 0.028 0.000 0.206 231 K C 2.113 178.762 176.600 0.082 0.000 1.050 231 K CA 1.263 57.596 56.287 0.078 0.000 0.935 231 K CB -0.372 32.170 32.500 0.071 0.000 0.715 231 K HN 0.355 nan 8.250 nan 0.000 0.439 232 A N 1.371 124.252 122.820 0.102 0.000 1.892 232 A HA -0.240 4.097 4.320 0.028 0.000 0.218 232 A C 1.915 179.531 177.584 0.054 0.000 1.188 232 A CA 2.023 54.109 52.037 0.082 0.000 0.631 232 A CB -0.477 18.586 19.000 0.104 0.000 0.822 232 A HN 0.340 nan 8.150 nan 0.000 0.447 233 K N -0.763 119.670 120.400 0.055 0.000 2.148 233 K HA -0.119 4.217 4.320 0.028 0.000 0.204 233 K C 2.036 178.660 176.600 0.040 0.000 1.050 233 K CA 1.328 57.636 56.287 0.034 0.000 0.942 233 K CB -0.130 32.391 32.500 0.035 0.000 0.724 233 K HN 0.629 nan 8.250 nan 0.000 0.446 234 E N 0.455 120.685 120.200 0.051 0.000 2.077 234 E HA -0.166 4.200 4.350 0.028 0.000 0.193 234 E C 1.767 178.400 176.600 0.055 0.000 0.989 234 E CA 1.536 57.966 56.400 0.050 0.000 0.800 234 E CB 0.150 29.882 29.700 0.053 0.000 0.746 234 E HN 0.228 nan 8.360 nan 0.000 0.452 235 V N -4.158 115.792 119.914 0.060 0.000 3.541 235 V HA 0.356 4.492 4.120 0.028 0.000 0.267 235 V C 1.184 177.311 176.094 0.055 0.000 1.213 235 V CA 0.937 63.279 62.300 0.069 0.000 1.149 235 V CB 0.554 32.427 31.823 0.083 0.000 0.822 235 V HN 0.318 nan 8.190 nan 0.000 0.462 236 G N -0.554 108.268 108.800 0.037 0.000 3.259 236 G HA2 0.127 4.104 3.960 0.028 0.000 0.217 236 G HA3 0.127 4.104 3.960 0.028 0.000 0.217 236 G C 0.515 175.419 174.900 0.007 0.000 0.993 236 G CA 0.023 45.136 45.100 0.023 0.000 0.836 236 G HN 1.276 nan 8.290 nan 0.000 0.514 237 A N 1.427 124.247 122.820 0.001 0.000 2.546 237 A HA 0.493 4.830 4.320 0.028 0.000 0.243 237 A C 1.709 179.280 177.584 -0.021 0.000 1.063 237 A CA 1.741 53.766 52.037 -0.020 0.000 0.757 237 A CB 0.165 19.144 19.000 -0.035 0.000 0.991 237 A HN 1.279 nan 8.150 nan 0.000 0.503 238 T N -0.354 114.184 114.554 -0.026 0.000 3.014 238 T HA 0.170 4.536 4.350 0.028 0.000 0.263 238 T C 0.417 175.091 174.700 -0.042 0.000 1.078 238 T CA 0.965 63.053 62.100 -0.022 0.000 1.135 238 T CB -0.282 68.579 68.868 -0.011 0.000 0.895 238 T HN 0.888 nan 8.240 nan 0.000 0.480 239 E N -0.851 119.303 120.200 -0.076 0.000 2.407 239 E HA 0.520 4.887 4.350 0.028 0.000 0.279 239 E C -1.912 174.555 176.600 -0.221 0.000 1.012 239 E CA -1.122 55.206 56.400 -0.119 0.000 0.800 239 E CB 1.138 30.784 29.700 -0.089 0.000 1.276 239 E HN 0.134 nan 8.360 nan 0.000 0.452 240 C N 0.964 120.043 119.300 -0.368 0.000 2.626 240 C HA 0.782 5.259 4.460 0.028 0.000 0.310 240 C C -0.450 174.132 174.990 -0.680 0.000 1.191 240 C CA -0.566 58.010 59.018 -0.736 0.000 1.517 240 C CB 1.251 28.123 27.740 -1.446 0.000 2.102 240 C HN 0.600 nan 8.230 nan 0.000 0.479 241 V N 1.352 120.948 119.914 -0.529 0.000 2.709 241 V HA 0.695 4.831 4.120 0.028 0.000 0.308 241 V C -0.996 175.172 176.094 0.122 0.000 1.062 241 V CA -0.360 61.872 62.300 -0.113 0.000 0.901 241 V CB 1.916 33.720 31.823 -0.031 0.000 1.003 241 V HN 0.840 nan 8.190 nan 0.000 0.425 242 N N 4.785 123.710 118.700 0.374 0.000 2.444 242 N HA 0.537 5.294 4.740 0.028 0.000 0.262 242 N C -1.942 173.779 175.510 0.353 0.000 0.974 242 N CA -2.223 51.070 53.050 0.404 0.000 0.933 242 N CB 2.103 40.815 38.487 0.374 0.000 1.137 242 N HN 0.392 nan 8.380 nan 0.000 0.498 243 P HA -0.206 nan 4.420 nan 0.000 0.216 243 P C 0.798 178.257 177.300 0.265 0.000 1.154 243 P CA 1.701 64.946 63.100 0.240 0.000 0.865 243 P CB 0.170 31.969 31.700 0.164 0.000 0.789 244 Q N -1.500 118.411 119.800 0.184 0.000 2.515 244 Q HA -0.082 4.275 4.340 0.028 0.000 0.212 244 Q C 0.623 176.678 176.000 0.092 0.000 0.970 244 Q CA 0.868 56.747 55.803 0.127 0.000 0.941 244 Q CB -0.620 28.168 28.738 0.083 0.000 0.998 244 Q HN 0.242 nan 8.270 nan 0.000 0.518 245 D N -0.108 120.346 120.400 0.091 0.000 2.348 245 D HA 0.045 4.702 4.640 0.028 0.000 0.211 245 D C -0.587 175.550 176.300 -0.272 0.000 0.998 245 D CA 0.449 54.379 54.000 -0.117 0.000 0.873 245 D CB 0.200 40.858 40.800 -0.238 0.000 0.925 245 D HN 0.248 nan 8.370 nan 0.000 0.524 246 Y N 0.104 120.424 120.300 0.034 0.000 2.420 246 Y HA 0.307 4.874 4.550 0.029 0.000 0.334 246 Y C 1.542 177.456 175.900 0.024 0.000 1.094 246 Y CA -0.774 57.342 58.100 0.026 0.000 1.126 246 Y CB 1.588 40.062 38.460 0.025 0.000 1.217 246 Y HN -0.405 nan 8.280 nan 0.000 0.462 247 K N 1.116 121.619 120.400 0.170 0.000 2.243 247 K HA -0.007 4.330 4.320 0.028 0.000 0.201 247 K C 0.065 176.726 176.600 0.102 0.000 1.051 247 K CA 0.711 57.060 56.287 0.103 0.000 0.970 247 K CB 0.203 32.743 32.500 0.066 0.000 0.755 247 K HN 0.550 nan 8.250 nan 0.000 0.465 248 K N 1.640 122.115 120.400 0.125 0.000 2.166 248 K HA 0.332 4.669 4.320 0.028 0.000 0.245 248 K C -2.763 173.867 176.600 0.050 0.000 0.967 248 K CA -2.207 54.122 56.287 0.071 0.000 0.863 248 K CB 0.811 33.340 32.500 0.048 0.000 1.107 248 K HN -0.285 nan 8.250 nan 0.000 0.436 249 P HA -0.093 nan 4.420 nan 0.000 0.261 249 P C 0.609 177.892 177.300 -0.028 0.000 1.173 249 P CA -0.034 63.072 63.100 0.011 0.000 0.760 249 P CB 0.370 32.072 31.700 0.002 0.000 0.783 250 I N 3.205 123.765 120.570 -0.017 0.000 2.335 250 I HA -0.289 3.897 4.170 0.028 0.000 0.251 250 I C 2.408 178.500 176.117 -0.041 0.000 1.129 250 I CA 1.562 62.818 61.300 -0.074 0.000 1.402 250 I CB -0.566 37.433 38.000 -0.001 0.000 1.069 250 I HN 0.397 nan 8.210 nan 0.000 0.424 251 Q N -0.018 119.789 119.800 0.012 0.000 2.170 251 Q HA -0.249 4.108 4.340 0.028 0.000 0.203 251 Q C 1.804 177.777 176.000 -0.045 0.000 0.976 251 Q CA 1.713 57.518 55.803 0.003 0.000 0.858 251 Q CB -0.804 27.918 28.738 -0.026 0.000 0.907 251 Q HN 0.609 nan 8.270 nan 0.000 0.433 252 E N 0.665 120.830 120.200 -0.058 0.000 2.031 252 E HA -0.119 4.248 4.350 0.028 0.000 0.193 252 E C 2.302 178.849 176.600 -0.089 0.000 0.994 252 E CA 1.487 57.849 56.400 -0.064 0.000 0.800 252 E CB 0.040 29.711 29.700 -0.049 0.000 0.752 252 E HN 0.212 nan 8.360 nan 0.000 0.447 253 V N 1.791 121.614 119.914 -0.151 0.000 2.282 253 V HA -0.285 3.851 4.120 0.028 0.000 0.249 253 V C 2.438 178.432 176.094 -0.165 0.000 1.057 253 V CA 1.621 63.786 62.300 -0.226 0.000 1.032 253 V CB -0.533 30.958 31.823 -0.554 0.000 0.645 253 V HN 0.268 nan 8.190 nan 0.000 0.447 254 L N -0.489 120.648 121.223 -0.143 0.000 2.141 254 L HA -0.152 4.204 4.340 0.028 0.000 0.209 254 L C 2.599 179.431 176.870 -0.063 0.000 1.094 254 L CA 1.790 56.574 54.840 -0.093 0.000 0.763 254 L CB -0.951 41.079 42.059 -0.049 0.000 0.908 254 L HN 0.356 nan 8.230 nan 0.000 0.437 255 T N -0.651 113.866 114.554 -0.063 0.000 2.777 255 T HA -0.154 4.212 4.350 0.028 0.000 0.266 255 T C 1.721 176.390 174.700 -0.051 0.000 1.040 255 T CA 1.318 63.381 62.100 -0.060 0.000 1.141 255 T CB -0.113 68.715 68.868 -0.066 0.000 0.868 255 T HN 0.416 nan 8.240 nan 0.000 0.444 256 E N 0.979 121.148 120.200 -0.051 0.000 2.051 256 E HA -0.061 4.306 4.350 0.028 0.000 0.192 256 E C 2.249 178.831 176.600 -0.030 0.000 0.991 256 E CA 1.044 57.423 56.400 -0.036 0.000 0.799 256 E CB -0.268 29.414 29.700 -0.030 0.000 0.748 256 E HN 0.456 nan 8.360 nan 0.000 0.449 257 M N 0.817 120.394 119.600 -0.039 0.000 2.108 257 M HA -0.127 4.370 4.480 0.028 0.000 0.261 257 M C 2.095 178.383 176.300 -0.020 0.000 1.066 257 M CA 1.534 56.816 55.300 -0.030 0.000 1.107 257 M CB -0.153 32.420 32.600 -0.046 0.000 1.356 257 M HN 0.046 nan 8.290 nan 0.000 0.406 258 S N -0.828 114.857 115.700 -0.024 0.000 2.634 258 S HA 0.131 4.618 4.470 0.028 0.000 0.221 258 S C 0.287 174.881 174.600 -0.010 0.000 0.952 258 S CA -0.398 57.795 58.200 -0.011 0.000 0.930 258 S CB -0.403 62.790 63.200 -0.011 0.000 0.780 258 S HN 0.471 nan 8.310 nan 0.000 0.498 259 N N 1.434 120.125 118.700 -0.015 0.000 2.714 259 N HA -0.170 4.587 4.740 0.028 0.000 0.253 259 N C 0.743 176.240 175.510 -0.022 0.000 1.024 259 N CA 1.080 54.122 53.050 -0.013 0.000 0.726 259 N CB -1.629 36.857 38.487 -0.001 0.000 0.908 259 N HN 0.969 nan 8.380 nan 0.000 0.542 260 G N -2.179 106.595 108.800 -0.042 0.000 2.260 260 G HA2 0.320 4.297 3.960 0.028 0.000 0.179 260 G HA3 0.320 4.297 3.960 0.028 0.000 0.179 260 G C 0.328 175.166 174.900 -0.104 0.000 1.002 260 G CA 0.443 45.503 45.100 -0.067 0.000 0.677 260 G HN 1.511 nan 8.290 nan 0.000 0.486 261 G N -1.697 107.050 108.800 -0.088 0.000 2.402 261 G HA2 0.511 4.487 3.960 0.028 0.000 0.666 261 G HA3 0.511 4.487 3.960 0.028 0.000 0.666 261 G C -0.075 174.773 174.900 -0.087 0.000 1.402 261 G CA 0.202 45.235 45.100 -0.111 0.000 0.920 261 G HN 1.858 nan 8.290 nan 0.000 0.651 262 V N -0.986 118.887 119.914 -0.068 0.000 3.083 262 V HA 0.611 4.748 4.120 0.028 0.000 0.306 262 V C 1.073 177.120 176.094 -0.078 0.000 1.077 262 V CA 0.631 62.915 62.300 -0.026 0.000 1.073 262 V CB 1.537 33.378 31.823 0.030 0.000 1.081 262 V HN 0.739 nan 8.190 nan 0.000 0.474 263 D N 0.636 121.006 120.400 -0.050 0.000 2.120 263 D HA 0.082 4.738 4.640 0.028 0.000 0.202 263 D C -0.046 175.858 176.300 -0.659 0.000 0.972 263 D CA 1.890 55.719 54.000 -0.284 0.000 0.837 263 D CB 0.118 40.787 40.800 -0.218 0.000 0.989 263 D HN 0.558 nan 8.370 nan 0.000 0.469 264 F N 0.206 120.163 119.950 0.012 0.000 2.547 264 F HA 0.262 4.805 4.527 0.027 0.000 0.316 264 F C 0.157 175.871 175.800 -0.143 0.000 1.121 264 F CA -0.997 56.934 58.000 -0.115 0.000 0.911 264 F CB 2.092 41.068 39.000 -0.040 0.000 1.179 264 F HN -0.296 nan 8.300 nan 0.000 0.443 265 S N 1.715 117.296 115.700 -0.197 0.000 2.566 265 S HA 0.879 5.366 4.470 0.028 0.000 0.298 265 S C -1.371 173.004 174.600 -0.375 0.000 1.083 265 S CA -0.681 57.485 58.200 -0.057 0.000 0.978 265 S CB 1.664 64.885 63.200 0.035 0.000 1.073 265 S HN 0.349 nan 8.310 nan 0.000 0.491 266 F N 0.474 120.566 119.950 0.238 0.000 2.557 266 F HA 0.486 5.031 4.527 0.030 0.000 0.316 266 F C 0.111 176.041 175.800 0.218 0.000 1.141 266 F CA -0.644 57.467 58.000 0.186 0.000 0.922 266 F CB 1.963 41.047 39.000 0.141 0.000 1.194 266 F HN 0.594 nan 8.300 nan 0.000 0.443 267 E N 2.988 123.349 120.200 0.268 0.000 2.109 267 E HA 0.456 4.823 4.350 0.028 0.000 0.278 267 E C -1.005 175.724 176.600 0.215 0.000 0.954 267 E CA -0.182 56.330 56.400 0.185 0.000 0.779 267 E CB 1.613 31.354 29.700 0.068 0.000 1.093 267 E HN 0.507 nan 8.360 nan 0.000 0.401 268 V N 6.806 126.861 119.914 0.235 0.000 2.647 268 V HA 0.257 4.393 4.120 0.028 0.000 0.305 268 V C 0.659 176.857 176.094 0.173 0.000 1.162 268 V CA -0.085 62.327 62.300 0.186 0.000 1.248 268 V CB -0.308 31.616 31.823 0.168 0.000 1.508 268 V HN 0.627 nan 8.190 nan 0.000 0.647 269 I N 0.414 121.084 120.570 0.167 0.000 3.685 269 I HA 0.578 4.765 4.170 0.028 0.000 0.258 269 I C 1.551 177.761 176.117 0.155 0.000 1.135 269 I CA 0.672 62.068 61.300 0.160 0.000 1.436 269 I CB 0.792 38.891 38.000 0.164 0.000 1.670 269 I HN 0.461 nan 8.210 nan 0.000 0.424 270 G N 2.360 111.231 108.800 0.119 0.000 2.247 270 G HA2 -0.101 3.876 3.960 0.028 0.000 0.111 270 G HA3 -0.101 3.876 3.960 0.028 0.000 0.111 270 G C -0.234 174.690 174.900 0.040 0.000 1.045 270 G CA -0.671 44.480 45.100 0.085 0.000 0.715 270 G HN 0.186 nan 8.290 nan 0.000 0.485 271 R N -0.574 119.955 120.500 0.048 0.000 2.670 271 R HA 0.651 5.008 4.340 0.028 0.000 0.289 271 R C 1.486 177.802 176.300 0.027 0.000 0.965 271 R CA -0.959 55.161 56.100 0.033 0.000 0.899 271 R CB 1.371 31.701 30.300 0.049 0.000 1.173 271 R HN 0.082 nan 8.270 nan 0.000 0.456 272 L N 1.688 122.924 121.223 0.020 0.000 2.046 272 L HA -0.231 4.125 4.340 0.028 0.000 0.208 272 L C 2.070 178.959 176.870 0.031 0.000 1.077 272 L CA 1.493 56.350 54.840 0.029 0.000 0.747 272 L CB -0.402 41.670 42.059 0.021 0.000 0.896 272 L HN 0.788 nan 8.230 nan 0.000 0.432 273 D N -0.396 120.016 120.400 0.020 0.000 2.117 273 D HA -0.200 4.456 4.640 0.028 0.000 0.197 273 D C 1.814 178.100 176.300 -0.024 0.000 0.987 273 D CA 2.076 56.081 54.000 0.008 0.000 0.829 273 D CB -0.594 40.217 40.800 0.018 0.000 0.961 273 D HN 0.388 nan 8.370 nan 0.000 0.460 274 T N -1.657 112.882 114.554 -0.025 0.000 3.035 274 T HA 0.023 4.390 4.350 0.028 0.000 0.268 274 T C 2.225 176.782 174.700 -0.238 0.000 1.109 274 T CA 0.499 62.526 62.100 -0.122 0.000 1.119 274 T CB -0.265 68.594 68.868 -0.015 0.000 0.900 274 T HN 0.081 nan 8.240 nan 0.000 0.503 275 M N 0.708 120.267 119.600 -0.068 0.000 2.156 275 M HA 0.010 4.507 4.480 0.028 0.000 0.264 275 M C 2.390 178.709 176.300 0.032 0.000 1.067 275 M CA 1.129 56.456 55.300 0.045 0.000 1.131 275 M CB -0.293 32.407 32.600 0.168 0.000 1.368 275 M HN 0.145 nan 8.290 nan 0.000 0.416 276 V N -0.327 119.581 119.914 -0.010 0.000 2.379 276 V HA -0.209 3.928 4.120 0.028 0.000 0.245 276 V C 2.264 178.212 176.094 -0.244 0.000 1.044 276 V CA 2.046 64.266 62.300 -0.133 0.000 1.036 276 V CB -1.051 30.736 31.823 -0.059 0.000 0.664 276 V HN 0.479 nan 8.190 nan 0.000 0.453 277 T N 0.612 115.035 114.554 -0.218 0.000 2.684 277 T HA -0.188 4.179 4.350 0.028 0.000 0.267 277 T C 2.103 176.584 174.700 -0.364 0.000 1.036 277 T CA 1.756 63.716 62.100 -0.232 0.000 1.148 277 T CB -0.454 68.313 68.868 -0.169 0.000 0.863 277 T HN 0.569 nan 8.240 nan 0.000 0.436 278 A N 1.357 123.796 122.820 -0.635 0.000 1.883 278 A HA -0.061 4.276 4.320 0.028 0.000 0.217 278 A C 2.266 179.636 177.584 -0.357 0.000 1.186 278 A CA 1.612 53.251 52.037 -0.663 0.000 0.624 278 A CB -0.921 17.685 19.000 -0.657 0.000 0.822 278 A HN 0.427 nan 8.150 nan 0.000 0.444 279 L N 0.051 121.005 121.223 -0.448 0.000 2.046 279 L HA -0.113 4.244 4.340 0.028 0.000 0.208 279 L C 2.428 179.042 176.870 -0.427 0.000 1.077 279 L CA 2.694 57.173 54.840 -0.602 0.000 0.747 279 L CB -0.655 40.682 42.059 -1.203 0.000 0.896 279 L HN 0.276 nan 8.230 nan 0.000 0.432 280 S N -1.059 114.430 115.700 -0.353 0.000 2.419 280 S HA -0.198 4.289 4.470 0.028 0.000 0.233 280 S C 2.065 176.559 174.600 -0.178 0.000 1.016 280 S CA 1.228 59.280 58.200 -0.247 0.000 0.974 280 S CB -0.929 62.155 63.200 -0.193 0.000 0.786 280 S HN 0.838 nan 8.310 nan 0.000 0.492 281 C N 1.503 120.722 119.300 -0.136 0.000 2.539 281 C HA 0.313 4.790 4.460 0.028 0.000 0.268 281 C C 1.538 176.472 174.990 -0.093 0.000 1.395 281 C CA -1.264 57.715 59.018 -0.065 0.000 1.757 281 C CB -2.282 25.495 27.740 0.062 0.000 1.851 281 C HN 0.670 nan 8.230 nan 0.000 0.545 282 C N 1.068 120.278 119.300 -0.150 0.000 2.466 282 C HA 0.410 4.887 4.460 0.028 0.000 0.379 282 C C 0.607 175.449 174.990 -0.246 0.000 1.251 282 C CA -0.631 58.278 59.018 -0.182 0.000 2.263 282 C CB 0.028 27.644 27.740 -0.207 0.000 2.511 282 C HN 0.661 nan 8.230 nan 0.000 0.573 283 Q N 2.015 121.629 119.800 -0.310 0.000 2.308 283 Q HA -0.064 4.293 4.340 0.028 0.000 0.313 283 Q C 1.516 177.247 176.000 -0.449 0.000 1.075 283 Q CA 1.199 56.732 55.803 -0.450 0.000 0.995 283 Q CB 0.602 28.869 28.738 -0.784 0.000 1.107 283 Q HN 1.048 nan 8.270 nan 0.000 0.380 284 E N 3.141 123.135 120.200 -0.345 0.000 2.209 284 E HA -0.215 4.152 4.350 0.028 0.000 0.196 284 E C 1.025 177.476 176.600 -0.248 0.000 0.993 284 E CA 1.447 57.689 56.400 -0.262 0.000 0.819 284 E CB -0.022 29.562 29.700 -0.192 0.000 0.745 284 E HN 0.581 nan 8.360 nan 0.000 0.477 285 A N 0.236 122.863 122.820 -0.322 0.000 2.063 285 A HA 0.073 4.409 4.320 0.028 0.000 0.211 285 A C 1.032 178.558 177.584 -0.097 0.000 1.177 285 A CA 0.630 52.557 52.037 -0.182 0.000 0.759 285 A CB -0.138 18.807 19.000 -0.092 0.000 0.857 285 A HN 0.571 nan 8.150 nan 0.000 0.468 286 Y N -3.372 116.861 120.300 -0.112 0.000 2.890 286 Y HA 0.513 5.081 4.550 0.030 0.000 0.266 286 Y C 0.526 176.309 175.900 -0.196 0.000 1.090 286 Y CA -1.263 56.759 58.100 -0.129 0.000 1.258 286 Y CB -0.803 37.589 38.460 -0.114 0.000 1.346 286 Y HN 0.076 nan 8.280 nan 0.000 0.578 287 G N 1.250 109.894 108.800 -0.260 0.000 2.483 287 G HA2 0.479 4.456 3.960 0.028 0.000 0.248 287 G HA3 0.479 4.456 3.960 0.028 0.000 0.248 287 G C -1.043 173.726 174.900 -0.219 0.000 1.248 287 G CA -0.258 44.681 45.100 -0.269 0.000 0.838 287 G HN 0.121 nan 8.290 nan 0.000 0.566 288 V N 0.758 120.508 119.914 -0.273 0.000 2.487 288 V HA 0.563 4.700 4.120 0.028 0.000 0.298 288 V C 0.049 176.054 176.094 -0.149 0.000 1.028 288 V CA -0.745 61.469 62.300 -0.143 0.000 0.860 288 V CB 1.593 33.395 31.823 -0.035 0.000 0.991 288 V HN 0.765 nan 8.190 nan 0.000 0.427 289 S N 3.797 119.439 115.700 -0.097 0.000 2.473 289 S HA 0.786 5.273 4.470 0.028 0.000 0.307 289 S C -0.862 173.773 174.600 0.059 0.000 1.094 289 S CA -0.437 57.700 58.200 -0.106 0.000 1.070 289 S CB 1.505 64.599 63.200 -0.178 0.000 1.019 289 S HN 0.489 nan 8.310 nan 0.000 0.480 290 V N 6.313 126.179 119.914 -0.081 0.000 2.448 290 V HA 0.504 4.641 4.120 0.028 0.000 0.295 290 V C -0.228 175.930 176.094 0.106 0.000 1.025 290 V CA -0.702 61.614 62.300 0.026 0.000 0.859 290 V CB 1.547 33.376 31.823 0.010 0.000 0.988 290 V HN 0.830 nan 8.190 nan 0.000 0.431 291 I N 4.595 125.214 120.570 0.082 0.000 2.312 291 I HA 0.225 4.412 4.170 0.028 0.000 0.291 291 I C 0.733 176.888 176.117 0.062 0.000 1.031 291 I CA 0.048 61.388 61.300 0.065 0.000 1.293 291 I CB 1.619 39.589 38.000 -0.050 0.000 1.403 291 I HN 0.421 nan 8.210 nan 0.000 0.484 292 V N 5.411 125.392 119.914 0.112 0.000 3.212 292 V HA 0.142 4.279 4.120 0.028 0.000 0.244 292 V C 1.329 177.483 176.094 0.101 0.000 1.151 292 V CA 0.329 62.697 62.300 0.112 0.000 1.119 292 V CB 0.225 32.136 31.823 0.147 0.000 0.838 292 V HN 0.842 nan 8.190 nan 0.000 0.470 293 G N 0.641 109.504 108.800 0.106 0.000 2.441 293 G HA2 0.368 4.345 3.960 0.028 0.000 0.243 293 G HA3 0.368 4.345 3.960 0.028 0.000 0.243 293 G C -0.458 174.492 174.900 0.084 0.000 1.281 293 G CA -0.028 45.141 45.100 0.114 0.000 0.854 293 G HN 0.094 nan 8.290 nan 0.000 0.560 294 V N 5.521 125.510 119.914 0.125 0.000 2.408 294 V HA 0.221 4.358 4.120 0.028 0.000 0.267 294 V C -1.283 174.807 176.094 -0.007 0.000 1.047 294 V CA -1.138 61.208 62.300 0.076 0.000 0.937 294 V CB 1.134 33.058 31.823 0.169 0.000 0.999 294 V HN 0.691 nan 8.190 nan 0.000 0.472 295 P HA 0.297 nan 4.420 nan 0.000 0.274 295 P C -2.688 174.548 177.300 -0.107 0.000 1.246 295 P CA -1.799 61.262 63.100 -0.064 0.000 0.795 295 P CB 0.208 31.880 31.700 -0.046 0.000 1.006 296 P HA 0.045 nan 4.420 nan 0.000 0.268 296 P C -0.207 177.055 177.300 -0.064 0.000 1.204 296 P CA 0.230 63.267 63.100 -0.106 0.000 0.768 296 P CB 0.124 31.779 31.700 -0.074 0.000 0.842 297 D N 2.180 122.548 120.400 -0.054 0.000 2.648 297 D HA -0.064 4.592 4.640 0.028 0.000 0.229 297 D C 0.306 176.594 176.300 -0.020 0.000 1.119 297 D CA 1.190 55.173 54.000 -0.027 0.000 0.850 297 D CB -0.096 40.696 40.800 -0.014 0.000 1.169 297 D HN 0.306 nan 8.370 nan 0.000 0.489 298 S N 0.553 116.244 115.700 -0.016 0.000 3.445 298 S HA -0.262 4.225 4.470 0.028 0.000 0.319 298 S C -0.193 174.398 174.600 -0.014 0.000 1.209 298 S CA 0.656 58.848 58.200 -0.013 0.000 0.934 298 S CB -1.257 61.939 63.200 -0.007 0.000 0.999 298 S HN 0.700 nan 8.310 nan 0.000 0.582 299 Q N 0.622 120.410 119.800 -0.019 0.000 2.256 299 Q HA 0.446 4.803 4.340 0.028 0.000 0.257 299 Q C 0.022 176.012 176.000 -0.017 0.000 0.936 299 Q CA -0.385 55.409 55.803 -0.016 0.000 0.903 299 Q CB 1.016 29.744 28.738 -0.016 0.000 1.263 299 Q HN 0.407 nan 8.270 nan 0.000 0.440 300 N N 1.520 120.214 118.700 -0.011 0.000 2.456 300 N HA 0.388 5.145 4.740 0.028 0.000 0.296 300 N C -0.971 174.540 175.510 0.002 0.000 1.102 300 N CA -0.551 52.493 53.050 -0.009 0.000 0.924 300 N CB 0.982 39.466 38.487 -0.006 0.000 1.186 300 N HN 0.288 nan 8.380 nan 0.000 0.492 301 L N -0.737 120.493 121.223 0.011 0.000 2.358 301 L HA 0.684 5.041 4.340 0.028 0.000 0.268 301 L C 0.126 177.025 176.870 0.048 0.000 1.032 301 L CA -0.534 54.329 54.840 0.038 0.000 0.805 301 L CB 1.291 43.393 42.059 0.073 0.000 1.253 301 L HN 0.270 nan 8.230 nan 0.000 0.452 302 S N 1.512 117.243 115.700 0.050 0.000 2.519 302 S HA 0.892 5.379 4.470 0.028 0.000 0.309 302 S C -0.623 174.006 174.600 0.047 0.000 1.100 302 S CA -0.623 57.602 58.200 0.042 0.000 1.059 302 S CB 0.528 63.741 63.200 0.022 0.000 1.008 302 S HN 0.826 nan 8.310 nan 0.000 0.478 303 M N 3.269 122.901 119.600 0.053 0.000 2.569 303 M HA 0.551 5.048 4.480 0.028 0.000 0.279 303 M C -0.938 175.367 176.300 0.009 0.000 1.253 303 M CA -0.634 54.682 55.300 0.027 0.000 0.867 303 M CB 1.052 33.684 32.600 0.053 0.000 1.727 303 M HN 0.431 nan 8.290 nan 0.000 0.467 304 N N 2.078 120.762 118.700 -0.027 0.000 2.414 304 N HA 0.409 5.166 4.740 0.028 0.000 0.256 304 N C -1.808 173.682 175.510 -0.033 0.000 1.029 304 N CA -1.827 51.207 53.050 -0.028 0.000 0.948 304 N CB 1.230 39.691 38.487 -0.044 0.000 1.102 304 N HN 0.535 nan 8.380 nan 0.000 0.496 305 P HA -0.182 nan 4.420 nan 0.000 0.226 305 P C 1.119 178.402 177.300 -0.027 0.000 1.146 305 P CA 0.837 63.935 63.100 -0.003 0.000 0.773 305 P CB 0.197 31.903 31.700 0.011 0.000 0.772 306 M N -0.823 118.753 119.600 -0.041 0.000 2.374 306 M HA -0.037 4.460 4.480 0.028 0.000 0.264 306 M C 2.141 178.395 176.300 -0.076 0.000 1.067 306 M CA 0.940 56.210 55.300 -0.050 0.000 1.103 306 M CB -1.326 31.245 32.600 -0.049 0.000 1.402 306 M HN 0.019 nan 8.290 nan 0.000 0.444 307 L N -0.851 120.310 121.223 -0.102 0.000 2.127 307 L HA -0.233 4.124 4.340 0.028 0.000 0.211 307 L C 2.210 178.994 176.870 -0.144 0.000 1.089 307 L CA 1.041 55.789 54.840 -0.154 0.000 0.757 307 L CB -0.564 41.358 42.059 -0.228 0.000 0.899 307 L HN 0.289 nan 8.230 nan 0.000 0.434 308 L N -1.246 119.920 121.223 -0.095 0.000 2.168 308 L HA -0.122 4.235 4.340 0.028 0.000 0.203 308 L C 2.446 179.291 176.870 -0.041 0.000 1.078 308 L CA 0.457 55.264 54.840 -0.055 0.000 0.780 308 L CB -0.305 41.758 42.059 0.007 0.000 0.939 308 L HN 0.214 nan 8.230 nan 0.000 0.451 309 L N 0.336 121.538 121.223 -0.035 0.000 2.081 309 L HA -0.257 4.100 4.340 0.028 0.000 0.212 309 L C 2.810 179.658 176.870 -0.037 0.000 1.080 309 L CA 2.012 56.835 54.840 -0.027 0.000 0.754 309 L CB -0.225 41.819 42.059 -0.024 0.000 0.893 309 L HN 0.459 nan 8.230 nan 0.000 0.433 310 S N -1.488 114.179 115.700 -0.055 0.000 2.419 310 S HA -0.040 4.447 4.470 0.028 0.000 0.233 310 S C 1.441 176.004 174.600 -0.062 0.000 1.016 310 S CA 0.972 59.135 58.200 -0.063 0.000 0.974 310 S CB 0.256 63.404 63.200 -0.086 0.000 0.786 310 S HN 0.619 nan 8.310 nan 0.000 0.492 311 G N 0.281 109.044 108.800 -0.063 0.000 2.902 311 G HA2 -0.067 3.910 3.960 0.028 0.000 0.215 311 G HA3 -0.067 3.910 3.960 0.028 0.000 0.215 311 G C 0.039 174.902 174.900 -0.063 0.000 0.976 311 G CA -0.699 44.372 45.100 -0.049 0.000 0.794 311 G HN 0.415 nan 8.290 nan 0.000 0.557 312 R N 1.060 121.499 120.500 -0.101 0.000 2.623 312 R HA 0.463 4.819 4.340 0.028 0.000 0.271 312 R C -0.393 175.873 176.300 -0.057 0.000 1.043 312 R CA 0.712 56.739 56.100 -0.121 0.000 1.083 312 R CB 0.429 30.613 30.300 -0.193 0.000 0.974 312 R HN 0.120 nan 8.270 nan 0.000 0.436 313 T N 2.484 117.014 114.554 -0.039 0.000 2.794 313 T HA 0.214 4.581 4.350 0.028 0.000 0.280 313 T C -1.228 173.533 174.700 0.102 0.000 0.987 313 T CA -0.424 61.697 62.100 0.036 0.000 0.993 313 T CB 0.782 69.670 68.868 0.033 0.000 0.939 313 T HN 0.405 nan 8.240 nan 0.000 0.449 314 W N 4.993 126.256 121.300 -0.062 0.000 2.475 314 W HA 0.540 5.188 4.660 -0.020 0.000 0.320 314 W C -0.684 175.801 176.519 -0.056 0.000 1.022 314 W CA -1.700 55.603 57.345 -0.070 0.000 1.240 314 W CB 0.711 30.129 29.460 -0.069 0.000 1.328 314 W HN 0.609 nan 8.180 nan 0.000 0.439 315 K N 3.209 123.696 120.400 0.145 0.000 2.395 315 K HA 0.964 5.301 4.320 0.028 0.000 0.245 315 K C -0.095 176.448 176.600 -0.094 0.000 1.017 315 K CA -1.232 55.042 56.287 -0.020 0.000 0.852 315 K CB 2.115 34.624 32.500 0.014 0.000 1.311 315 K HN 0.444 nan 8.250 nan 0.000 0.452 316 G N -0.632 108.097 108.800 -0.118 0.000 2.694 316 G HA2 0.774 4.751 3.960 0.028 0.000 0.290 316 G HA3 0.774 4.751 3.960 0.028 0.000 0.290 316 G C -1.774 173.073 174.900 -0.089 0.000 1.386 316 G CA -0.881 44.147 45.100 -0.120 0.000 0.872 316 G HN 0.646 nan 8.290 nan 0.000 0.475 317 A N 0.163 122.940 122.820 -0.072 0.000 2.577 317 A HA 0.632 4.969 4.320 0.028 0.000 0.297 317 A C -1.364 176.199 177.584 -0.036 0.000 1.060 317 A CA -0.513 51.484 52.037 -0.066 0.000 0.697 317 A CB 1.285 20.262 19.000 -0.040 0.000 1.281 317 A HN 0.613 nan 8.150 nan 0.000 0.402 318 I N 1.933 122.465 120.570 -0.064 0.000 2.385 318 I HA 0.367 4.554 4.170 0.028 0.000 0.294 318 I C 0.750 176.989 176.117 0.204 0.000 0.988 318 I CA -0.251 61.081 61.300 0.053 0.000 1.265 318 I CB 0.687 38.587 38.000 -0.166 0.000 1.388 318 I HN 0.912 nan 8.210 nan 0.000 0.480 319 F N 5.775 125.825 119.950 0.166 0.000 3.048 319 F HA -0.271 4.272 4.527 0.026 0.000 0.269 319 F C 1.321 177.203 175.800 0.138 0.000 0.960 319 F CA 0.955 59.028 58.000 0.122 0.000 0.909 319 F CB -1.174 37.674 39.000 -0.253 0.000 0.837 319 F HN 0.885 nan 8.300 nan 0.000 0.768 320 G N 0.050 108.844 108.800 -0.010 0.000 2.187 320 G HA2 0.060 4.037 3.960 0.028 0.000 0.261 320 G HA3 0.060 4.037 3.960 0.028 0.000 0.261 320 G C 2.128 176.795 174.900 -0.389 0.000 1.000 320 G CA 1.175 46.143 45.100 -0.220 0.000 0.718 320 G HN 2.347 nan 8.290 nan 0.000 0.519 321 G N -2.187 106.511 108.800 -0.170 0.000 2.162 321 G HA2 -0.217 3.760 3.960 0.028 0.000 0.260 321 G HA3 -0.217 3.760 3.960 0.028 0.000 0.260 321 G C 0.312 175.144 174.900 -0.113 0.000 0.976 321 G CA 0.502 45.515 45.100 -0.146 0.000 0.655 321 G HN 1.154 nan 8.290 nan 0.000 0.533 322 F N 1.399 121.336 119.950 -0.021 0.000 2.427 322 F HA 0.421 4.966 4.527 0.029 0.000 0.352 322 F C 1.270 177.160 175.800 0.150 0.000 1.100 322 F CA -0.446 57.565 58.000 0.019 0.000 1.191 322 F CB 0.912 39.834 39.000 -0.129 0.000 1.128 322 F HN -0.107 nan 8.300 nan 0.000 0.533 323 K N 2.810 123.409 120.400 0.331 0.000 2.363 323 K HA 0.052 4.389 4.320 0.028 0.000 0.289 323 K C 1.233 177.966 176.600 0.222 0.000 1.063 323 K CA 0.116 56.529 56.287 0.211 0.000 0.967 323 K CB 0.612 33.200 32.500 0.147 0.000 0.987 323 K HN 0.847 nan 8.250 nan 0.000 0.473 324 S N 3.685 119.493 115.700 0.180 0.000 2.392 324 S HA -0.311 4.176 4.470 0.028 0.000 0.225 324 S C 1.881 176.513 174.600 0.053 0.000 1.041 324 S CA 1.383 59.644 58.200 0.103 0.000 1.100 324 S CB -0.206 62.879 63.200 -0.192 0.000 1.029 324 S HN 0.674 nan 8.310 nan 0.000 0.424 325 K N 1.009 121.412 120.400 0.005 0.000 2.209 325 K HA -0.109 4.228 4.320 0.028 0.000 0.204 325 K C 1.414 178.029 176.600 0.026 0.000 1.048 325 K CA 1.500 57.789 56.287 0.003 0.000 0.940 325 K CB -0.182 32.310 32.500 -0.012 0.000 0.729 325 K HN 0.404 nan 8.250 nan 0.000 0.451 326 D N -0.604 119.824 120.400 0.046 0.000 2.120 326 D HA -0.047 4.609 4.640 0.028 0.000 0.202 326 D C 1.863 178.190 176.300 0.045 0.000 0.972 326 D CA 1.146 55.176 54.000 0.050 0.000 0.837 326 D CB -0.108 40.733 40.800 0.068 0.000 0.989 326 D HN 0.064 nan 8.370 nan 0.000 0.469 327 S N 0.160 115.891 115.700 0.051 0.000 2.377 327 S HA -0.052 4.435 4.470 0.028 0.000 0.223 327 S C 2.366 176.913 174.600 -0.089 0.000 1.030 327 S CA 0.273 58.448 58.200 -0.043 0.000 0.970 327 S CB -0.229 62.890 63.200 -0.136 0.000 0.830 327 S HN 0.030 nan 8.310 nan 0.000 0.473 328 V N 3.088 123.002 119.914 -0.001 0.000 2.282 328 V HA -0.156 3.981 4.120 0.028 0.000 0.249 328 V C -0.748 175.361 176.094 0.026 0.000 1.057 328 V CA 1.974 64.295 62.300 0.036 0.000 1.032 328 V CB -1.659 30.224 31.823 0.099 0.000 0.645 328 V HN 0.345 nan 8.190 nan 0.000 0.447 329 P HA -0.105 nan 4.420 nan 0.000 0.217 329 P C 1.646 178.963 177.300 0.028 0.000 1.151 329 P CA 1.173 64.289 63.100 0.026 0.000 0.828 329 P CB 0.033 31.746 31.700 0.022 0.000 0.788 330 K N -0.330 120.081 120.400 0.019 0.000 2.057 330 K HA -0.049 4.287 4.320 0.028 0.000 0.206 330 K C 1.931 178.563 176.600 0.053 0.000 1.050 330 K CA 1.134 57.438 56.287 0.029 0.000 0.935 330 K CB -0.917 31.598 32.500 0.024 0.000 0.715 330 K HN 0.020 nan 8.250 nan 0.000 0.439 331 L N -0.301 120.944 121.223 0.037 0.000 2.046 331 L HA -0.184 4.173 4.340 0.028 0.000 0.208 331 L C 2.159 179.162 176.870 0.222 0.000 1.077 331 L CA 0.819 55.748 54.840 0.148 0.000 0.747 331 L CB -0.451 41.623 42.059 0.025 0.000 0.896 331 L HN 0.004 nan 8.230 nan 0.000 0.432 332 V N 0.158 120.147 119.914 0.126 0.000 2.343 332 V HA -0.313 3.824 4.120 0.028 0.000 0.247 332 V C 2.778 178.920 176.094 0.081 0.000 1.051 332 V CA 1.852 64.222 62.300 0.118 0.000 1.036 332 V CB -0.866 31.003 31.823 0.077 0.000 0.654 332 V HN 0.490 nan 8.190 nan 0.000 0.451 333 A N -0.014 122.831 122.820 0.042 0.000 1.908 333 A HA -0.263 4.074 4.320 0.028 0.000 0.218 333 A C 1.991 179.546 177.584 -0.049 0.000 1.181 333 A CA 2.090 54.127 52.037 -0.002 0.000 0.627 333 A CB -0.637 18.368 19.000 0.008 0.000 0.818 333 A HN 0.563 nan 8.150 nan 0.000 0.445 334 D N -1.147 119.241 120.400 -0.020 0.000 2.144 334 D HA -0.120 4.536 4.640 0.028 0.000 0.200 334 D C 1.597 177.671 176.300 -0.377 0.000 0.978 334 D CA 1.162 55.111 54.000 -0.085 0.000 0.833 334 D CB -0.455 40.411 40.800 0.109 0.000 0.961 334 D HN 0.473 nan 8.370 nan 0.000 0.470 335 F N 1.570 121.109 119.950 -0.684 0.000 2.102 335 F HA -0.170 4.375 4.527 0.029 0.000 0.298 335 F C 2.109 177.614 175.800 -0.492 0.000 1.105 335 F CA 1.134 58.541 58.000 -0.989 0.000 1.239 335 F CB -0.210 38.356 39.000 -0.724 0.000 0.991 335 F HN -0.202 nan 8.300 nan 0.000 0.474 336 M N 0.367 119.721 119.600 -0.409 0.000 2.279 336 M HA -0.059 4.438 4.480 0.028 0.000 0.264 336 M C 2.158 178.251 176.300 -0.346 0.000 1.062 336 M CA 1.413 56.481 55.300 -0.387 0.000 1.099 336 M CB -2.044 30.455 32.600 -0.167 0.000 1.394 336 M HN 0.314 nan 8.290 nan 0.000 0.426 337 A N -0.225 122.422 122.820 -0.288 0.000 2.278 337 A HA 0.070 4.407 4.320 0.028 0.000 0.212 337 A C 0.845 178.283 177.584 -0.243 0.000 1.213 337 A CA 0.040 51.951 52.037 -0.211 0.000 0.840 337 A CB -0.479 18.442 19.000 -0.131 0.000 0.866 337 A HN 0.553 nan 8.150 nan 0.000 0.489 338 K N -1.030 119.141 120.400 -0.382 0.000 3.117 338 K HA -0.201 4.136 4.320 0.028 0.000 0.269 338 K C 0.522 176.980 176.600 -0.238 0.000 1.098 338 K CA 1.140 57.214 56.287 -0.354 0.000 0.785 338 K CB -1.276 31.083 32.500 -0.235 0.000 1.242 338 K HN 0.614 nan 8.250 nan 0.000 0.491 339 K N -0.105 120.129 120.400 -0.277 0.000 2.365 339 K HA 0.003 4.340 4.320 0.028 0.000 0.197 339 K C 0.496 177.155 176.600 0.099 0.000 1.042 339 K CA 1.045 57.289 56.287 -0.071 0.000 0.987 339 K CB 0.054 32.559 32.500 0.007 0.000 0.779 339 K HN 0.352 nan 8.250 nan 0.000 0.484 340 F N -2.126 117.839 119.950 0.025 0.000 2.741 340 F HA 0.645 5.190 4.527 0.030 0.000 0.313 340 F C -1.664 174.174 175.800 0.063 0.000 1.153 340 F CA -1.898 56.134 58.000 0.053 0.000 0.931 340 F CB 0.737 39.735 39.000 -0.004 0.000 1.335 340 F HN -0.293 nan 8.300 nan 0.000 0.460 341 A N 1.335 124.386 122.820 0.386 0.000 2.340 341 A HA 0.814 5.151 4.320 0.028 0.000 0.331 341 A C -0.527 177.212 177.584 0.260 0.000 1.140 341 A CA -0.729 51.480 52.037 0.287 0.000 0.801 341 A CB 1.318 20.426 19.000 0.181 0.000 1.234 341 A HN 0.987 nan 8.150 nan 0.000 0.469 342 L N 0.067 121.408 121.223 0.197 0.000 2.609 342 L HA 0.102 4.459 4.340 0.028 0.000 0.230 342 L C 1.066 177.962 176.870 0.042 0.000 1.064 342 L CA 0.102 54.937 54.840 -0.008 0.000 0.873 342 L CB -0.038 41.820 42.059 -0.335 0.000 1.139 342 L HN 0.681 nan 8.230 nan 0.000 0.490 343 D N 1.156 121.609 120.400 0.089 0.000 2.190 343 D HA -0.156 4.501 4.640 0.028 0.000 0.200 343 D C -0.619 175.715 176.300 0.057 0.000 0.992 343 D CA 1.409 55.449 54.000 0.065 0.000 0.854 343 D CB -1.111 39.730 40.800 0.068 0.000 0.936 343 D HN 0.263 nan 8.370 nan 0.000 0.462 344 P HA -0.047 nan 4.420 nan 0.000 0.220 344 P C 1.570 178.911 177.300 0.068 0.000 1.148 344 P CA 0.696 63.839 63.100 0.071 0.000 0.803 344 P CB 0.009 31.764 31.700 0.092 0.000 0.782 345 L N -1.812 119.455 121.223 0.073 0.000 2.341 345 L HA 0.046 4.403 4.340 0.028 0.000 0.214 345 L C 1.022 177.924 176.870 0.052 0.000 1.115 345 L CA 0.246 55.129 54.840 0.071 0.000 0.820 345 L CB -0.394 41.716 42.059 0.085 0.000 0.944 345 L HN -0.102 nan 8.230 nan 0.000 0.452 346 I N 0.604 121.198 120.570 0.039 0.000 2.308 346 I HA 0.001 4.188 4.170 0.028 0.000 0.293 346 I C 1.367 177.494 176.117 0.017 0.000 1.078 346 I CA -0.010 61.307 61.300 0.029 0.000 1.292 346 I CB 1.102 39.112 38.000 0.017 0.000 1.423 346 I HN 0.110 nan 8.210 nan 0.000 0.493 347 T N 0.777 115.354 114.554 0.039 0.000 3.023 347 T HA 0.176 4.543 4.350 0.028 0.000 0.249 347 T C 0.470 175.037 174.700 -0.221 0.000 1.050 347 T CA 0.321 62.406 62.100 -0.025 0.000 1.088 347 T CB 0.059 68.986 68.868 0.098 0.000 0.946 347 T HN 0.481 nan 8.240 nan 0.000 0.480 348 H N -0.343 118.716 119.070 -0.018 0.000 2.851 348 H HA 0.721 5.294 4.556 0.028 0.000 0.372 348 H C -1.467 173.845 175.328 -0.027 0.000 1.158 348 H CA -0.777 55.256 56.048 -0.025 0.000 1.159 348 H CB 2.413 32.153 29.762 -0.036 0.000 1.757 348 H HN 0.063 nan 8.280 nan 0.000 0.546 349 V N 4.078 124.037 119.914 0.074 0.000 2.447 349 V HA 0.380 4.517 4.120 0.028 0.000 0.292 349 V C -0.600 175.509 176.094 0.025 0.000 1.021 349 V CA -0.549 61.771 62.300 0.034 0.000 0.850 349 V CB 0.992 32.823 31.823 0.014 0.000 1.005 349 V HN 0.495 nan 8.190 nan 0.000 0.426 350 L N 5.082 126.308 121.223 0.004 0.000 2.279 350 L HA 0.703 5.059 4.340 0.028 0.000 0.262 350 L C -2.647 174.195 176.870 -0.046 0.000 1.019 350 L CA -2.223 52.604 54.840 -0.021 0.000 0.823 350 L CB 3.033 45.066 42.059 -0.042 0.000 1.358 350 L HN 0.352 nan 8.230 nan 0.000 0.432 351 P HA 0.093 nan 4.420 nan 0.000 0.276 351 P C 0.212 177.437 177.300 -0.124 0.000 1.244 351 P CA -0.421 62.643 63.100 -0.060 0.000 0.801 351 P CB 0.541 32.216 31.700 -0.042 0.000 1.006 352 F N 2.138 121.880 119.950 -0.346 0.000 2.154 352 F HA -0.241 4.303 4.527 0.027 0.000 0.301 352 F C 1.941 177.536 175.800 -0.341 0.000 1.087 352 F CA 1.893 59.566 58.000 -0.545 0.000 1.274 352 F CB -0.575 37.869 39.000 -0.927 0.000 1.009 352 F HN 0.314 nan 8.300 nan 0.000 0.485 353 E N 0.556 120.539 120.200 -0.362 0.000 2.114 353 E HA -0.249 4.118 4.350 0.028 0.000 0.199 353 E C 1.516 177.904 176.600 -0.354 0.000 1.008 353 E CA 1.617 57.804 56.400 -0.354 0.000 0.810 353 E CB -0.253 29.361 29.700 -0.144 0.000 0.739 353 E HN 0.237 nan 8.360 nan 0.000 0.456 354 K N 0.145 120.382 120.400 -0.271 0.000 2.627 354 K HA 0.167 4.504 4.320 0.028 0.000 0.212 354 K C 1.335 177.797 176.600 -0.229 0.000 1.041 354 K CA -0.109 56.058 56.287 -0.201 0.000 1.205 354 K CB -0.240 32.186 32.500 -0.124 0.000 0.936 354 K HN 0.215 nan 8.250 nan 0.000 0.489 355 I N 0.421 120.759 120.570 -0.386 0.000 2.145 355 I HA -0.457 3.730 4.170 0.028 0.000 0.244 355 I C 1.338 177.415 176.117 -0.068 0.000 1.075 355 I CA 1.592 62.669 61.300 -0.372 0.000 1.332 355 I CB 0.104 37.654 38.000 -0.750 0.000 1.033 355 I HN 0.427 nan 8.210 nan 0.000 0.410 356 N N 0.573 119.239 118.700 -0.056 0.000 2.223 356 N HA -0.259 4.498 4.740 0.028 0.000 0.185 356 N C 1.737 177.294 175.510 0.079 0.000 1.016 356 N CA 1.526 54.620 53.050 0.073 0.000 0.863 356 N CB -0.312 38.181 38.487 0.011 0.000 0.983 356 N HN 0.577 nan 8.380 nan 0.000 0.429 357 E N 0.486 120.683 120.200 -0.004 0.000 2.077 357 E HA -0.110 4.257 4.350 0.028 0.000 0.193 357 E C 1.940 178.518 176.600 -0.038 0.000 0.989 357 E CA 1.090 57.476 56.400 -0.024 0.000 0.800 357 E CB -0.160 29.509 29.700 -0.051 0.000 0.746 357 E HN 0.323 nan 8.360 nan 0.000 0.452 358 G N -0.000 108.769 108.800 -0.051 0.000 2.422 358 G HA2 -0.242 3.735 3.960 0.028 0.000 0.218 358 G HA3 -0.242 3.735 3.960 0.028 0.000 0.218 358 G C 1.236 176.049 174.900 -0.145 0.000 1.146 358 G CA 0.475 45.494 45.100 -0.134 0.000 0.769 358 G HN 0.233 nan 8.290 nan 0.000 0.547 359 F N 1.340 121.245 119.950 -0.074 0.000 2.234 359 F HA 0.026 4.569 4.527 0.027 0.000 0.299 359 F C 2.370 178.156 175.800 -0.024 0.000 1.087 359 F CA 1.275 59.270 58.000 -0.009 0.000 1.340 359 F CB 0.079 39.134 39.000 0.092 0.000 1.031 359 F HN 0.067 nan 8.300 nan 0.000 0.500 360 D N 0.003 120.476 120.400 0.120 0.000 2.149 360 D HA -0.102 4.555 4.640 0.028 0.000 0.201 360 D C 2.429 178.709 176.300 -0.032 0.000 0.972 360 D CA 0.958 54.982 54.000 0.040 0.000 0.835 360 D CB -0.388 40.424 40.800 0.019 0.000 0.966 360 D HN 0.245 nan 8.370 nan 0.000 0.476 361 L N 0.204 121.364 121.223 -0.105 0.000 2.093 361 L HA -0.142 4.214 4.340 0.028 0.000 0.208 361 L C 2.328 179.110 176.870 -0.146 0.000 1.085 361 L CA 0.407 55.131 54.840 -0.193 0.000 0.755 361 L CB -0.219 41.588 42.059 -0.420 0.000 0.904 361 L HN 0.066 nan 8.230 nan 0.000 0.435 362 L N -0.055 121.089 121.223 -0.132 0.000 1.988 362 L HA -0.182 4.175 4.340 0.028 0.000 0.207 362 L C 2.709 179.559 176.870 -0.034 0.000 1.071 362 L CA 1.710 56.491 54.840 -0.098 0.000 0.744 362 L CB -0.470 41.498 42.059 -0.151 0.000 0.893 362 L HN 0.060 nan 8.230 nan 0.000 0.433 363 R N -0.274 120.228 120.500 0.004 0.000 2.117 363 R HA -0.168 4.189 4.340 0.028 0.000 0.243 363 R C 2.345 178.654 176.300 0.014 0.000 1.143 363 R CA 1.720 57.840 56.100 0.033 0.000 0.968 363 R CB -0.789 29.548 30.300 0.062 0.000 0.863 363 R HN 0.693 nan 8.270 nan 0.000 0.444 364 S N -1.097 114.600 115.700 -0.004 0.000 2.423 364 S HA 0.013 4.500 4.470 0.028 0.000 0.231 364 S C 1.601 176.195 174.600 -0.009 0.000 1.014 364 S CA 0.852 59.047 58.200 -0.008 0.000 0.965 364 S CB 0.260 63.448 63.200 -0.019 0.000 0.785 364 S HN 0.571 nan 8.310 nan 0.000 0.495 365 G N 0.469 109.261 108.800 -0.014 0.000 2.179 365 G HA2 -0.224 3.753 3.960 0.028 0.000 0.220 365 G HA3 -0.224 3.753 3.960 0.028 0.000 0.220 365 G C 0.513 175.408 174.900 -0.008 0.000 0.990 365 G CA 0.329 45.423 45.100 -0.009 0.000 0.646 365 G HN 0.501 nan 8.290 nan 0.000 0.517 366 E N 0.610 120.800 120.200 -0.017 0.000 2.112 366 E HA 0.183 4.550 4.350 0.028 0.000 0.190 366 E C 1.775 178.409 176.600 0.056 0.000 0.979 366 E CA 1.065 57.472 56.400 0.012 0.000 0.814 366 E CB 0.107 29.803 29.700 -0.006 0.000 0.762 366 E HN 0.710 nan 8.360 nan 0.000 0.460 367 S N -0.787 114.898 115.700 -0.025 0.000 2.690 367 S HA 0.355 4.842 4.470 0.028 0.000 0.291 367 S C 0.564 175.184 174.600 0.032 0.000 1.138 367 S CA -0.926 57.290 58.200 0.026 0.000 1.013 367 S CB 1.478 64.587 63.200 -0.152 0.000 1.053 367 S HN -0.092 nan 8.310 nan 0.000 0.539 368 I N -0.096 120.515 120.570 0.068 0.000 4.728 368 I HA 0.383 4.570 4.170 0.028 0.000 0.233 368 I C 0.543 176.673 176.117 0.022 0.000 1.004 368 I CA 0.311 61.638 61.300 0.044 0.000 1.677 368 I CB -0.555 37.481 38.000 0.060 0.000 1.509 368 I HN 0.522 nan 8.210 nan 0.000 0.463 369 R N 1.275 121.800 120.500 0.041 0.000 2.387 369 R HA 0.475 4.832 4.340 0.028 0.000 0.314 369 R C -0.996 175.323 176.300 0.032 0.000 0.958 369 R CA -0.247 55.862 56.100 0.015 0.000 0.846 369 R CB 1.367 31.681 30.300 0.023 0.000 1.147 369 R HN 0.203 nan 8.270 nan 0.000 0.447 370 T N 4.273 118.814 114.554 -0.021 0.000 2.771 370 T HA 0.452 4.819 4.350 0.028 0.000 0.281 370 T C 0.280 174.966 174.700 -0.024 0.000 0.982 370 T CA -0.518 61.578 62.100 -0.007 0.000 0.978 370 T CB 0.924 69.741 68.868 -0.085 0.000 0.930 370 T HN 0.188 nan 8.240 nan 0.000 0.447 371 I N 4.301 124.874 120.570 0.006 0.000 2.331 371 I HA 0.363 4.550 4.170 0.028 0.000 0.292 371 I C -0.044 176.071 176.117 -0.003 0.000 0.998 371 I CA -0.945 60.361 61.300 0.011 0.000 1.267 371 I CB 0.984 38.997 38.000 0.022 0.000 1.386 371 I HN 0.498 nan 8.210 nan 0.000 0.476 372 L N 6.212 127.432 121.223 -0.007 0.000 2.272 372 L HA 0.394 4.751 4.340 0.028 0.000 0.289 372 L C 0.405 177.245 176.870 -0.049 0.000 1.032 372 L CA -0.496 54.306 54.840 -0.062 0.000 0.810 372 L CB 1.456 43.447 42.059 -0.113 0.000 1.205 372 L HN 0.648 nan 8.230 nan 0.000 0.422 373 T N -0.669 113.861 114.554 -0.040 0.000 2.795 373 T HA 0.570 4.937 4.350 0.028 0.000 0.282 373 T C -0.028 174.667 174.700 -0.008 0.000 0.980 373 T CA -0.589 61.534 62.100 0.039 0.000 1.012 373 T CB 0.932 69.832 68.868 0.053 0.000 0.936 373 T HN 0.051 nan 8.240 nan 0.000 0.457 374 F N 0.000 119.959 119.950 0.015 0.000 2.286 374 F HA 0.000 4.544 4.527 0.028 0.000 0.279 374 F CA 0.000 57.995 58.000 -0.008 0.000 1.383 374 F CB 0.000 38.896 39.000 -0.173 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574