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 2vhx_1_E DATA FIRST_RESID 1 DATA SEQUENCE MRVGIPTETK NNEFRVAITP AGVAELTRRG HEVLIQAGAG EGSAITDADF DATA SEQUENCE KAAGAQLVGT ADQVWADADL LLKVKEPIAA EYGRLRHGQI LFTFLHLAAS DATA SEQUENCE RACTDALLDS GTTSIAYETV QTADGALPLL APMSEVAGRL AAQVGAYHLM DATA SEQUENCE RTQGGRGVLM GGVPGVEPAD VVVIGAGTAG YNAARIANGM GATVTVLDIN DATA SEQUENCE IDKLRQLDAE FCGRIHTRYS SAYELEGAVK RADLVIGAVL VPGAKAPKLV DATA SEQUENCE SNSLVAHMKP GAVLVDIAID QGGCFEGSRP TTYDHPTFAV HDTLFYCVAN DATA SEQUENCE MPASVPKTST YALTNATMPY VLELADHGWR AACRSNPALA KGLSTHEGAL DATA SEQUENCE LSERVATDLG VPFTEPASVL AHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.356 176.300 0.093 0.000 1.140 1 M CA 0.000 55.373 55.300 0.122 0.000 0.988 1 M CB 0.000 32.623 32.600 0.038 0.000 1.302 2 R N 1.131 121.649 120.500 0.030 0.000 2.255 2 R HA 0.688 5.023 4.340 -0.008 0.000 0.326 2 R C -0.992 175.287 176.300 -0.035 0.000 0.986 2 R CA -0.812 55.291 56.100 0.006 0.000 0.847 2 R CB 2.017 32.318 30.300 0.001 0.000 1.111 2 R HN 0.557 nan 8.270 nan 0.000 0.452 3 V N 2.258 122.141 119.914 -0.053 0.000 2.435 3 V HA 0.816 4.931 4.120 -0.008 0.000 0.290 3 V C -0.212 175.818 176.094 -0.105 0.000 1.030 3 V CA -0.247 62.001 62.300 -0.086 0.000 0.881 3 V CB 1.523 33.286 31.823 -0.101 0.000 0.983 3 V HN 0.819 nan 8.190 nan 0.000 0.445 4 G N 5.771 114.485 108.800 -0.143 0.000 2.495 4 G HA2 0.723 4.678 3.960 -0.008 0.000 0.318 4 G HA3 0.723 4.678 3.960 -0.008 0.000 0.318 4 G C -1.469 173.288 174.900 -0.238 0.000 1.257 4 G CA -0.681 44.307 45.100 -0.187 0.000 0.962 4 G HN 0.768 nan 8.290 nan 0.000 0.483 5 I N 3.388 123.816 120.570 -0.238 0.000 2.476 5 I HA 0.343 4.509 4.170 -0.008 0.000 0.281 5 I C -2.232 173.760 176.117 -0.208 0.000 1.040 5 I CA -1.982 59.178 61.300 -0.234 0.000 1.094 5 I CB 2.629 40.493 38.000 -0.226 0.000 1.219 5 I HN 0.255 nan 8.210 nan 0.000 0.450 6 P HA 0.268 nan 4.420 nan 0.000 0.281 6 P C -0.423 176.862 177.300 -0.025 0.000 1.264 6 P CA -0.433 62.605 63.100 -0.103 0.000 0.824 6 P CB 0.770 32.411 31.700 -0.099 0.000 1.092 7 T N 2.168 116.737 114.554 0.025 0.000 2.902 7 T HA 0.050 4.395 4.350 -0.008 0.000 0.301 7 T C 0.462 175.194 174.700 0.054 0.000 1.012 7 T CA 0.029 62.155 62.100 0.043 0.000 1.151 7 T CB -0.214 68.684 68.868 0.050 0.000 0.946 7 T HN 0.320 nan 8.240 nan 0.000 0.542 8 E N 2.376 122.603 120.200 0.044 0.000 2.413 8 E HA 0.047 4.393 4.350 -0.008 0.000 0.263 8 E C 1.252 177.863 176.600 0.018 0.000 1.015 8 E CA 0.222 56.648 56.400 0.043 0.000 0.916 8 E CB 0.777 30.499 29.700 0.037 0.000 0.947 8 E HN 0.837 nan 8.360 nan 0.000 0.440 9 T N -0.977 113.594 114.554 0.027 0.000 2.975 9 T HA 0.136 4.482 4.350 -0.008 0.000 0.257 9 T C 0.712 175.399 174.700 -0.023 0.000 1.003 9 T CA -0.352 61.747 62.100 -0.001 0.000 0.932 9 T CB 0.527 69.404 68.868 0.015 0.000 1.087 9 T HN 0.083 nan 8.240 nan 0.000 0.512 10 K N 2.870 123.266 120.400 -0.008 0.000 2.440 10 K HA 0.055 4.371 4.320 -0.008 0.000 0.270 10 K C 0.423 176.998 176.600 -0.042 0.000 0.980 10 K CA -0.207 56.074 56.287 -0.010 0.000 0.953 10 K CB 0.244 32.757 32.500 0.021 0.000 0.925 10 K HN 0.300 nan 8.250 nan 0.000 0.497 11 N N 3.109 121.793 118.700 -0.027 0.000 2.301 11 N HA -0.180 4.555 4.740 -0.008 0.000 0.267 11 N C -0.252 175.236 175.510 -0.036 0.000 1.304 11 N CA 0.694 53.725 53.050 -0.031 0.000 0.851 11 N CB 0.082 38.570 38.487 0.001 0.000 1.070 11 N HN 0.543 nan 8.380 nan 0.000 0.483 12 N N 0.823 119.437 118.700 -0.143 0.000 2.693 12 N HA -0.237 4.498 4.740 -0.008 0.000 0.249 12 N C -0.951 174.331 175.510 -0.380 0.000 1.119 12 N CA 0.752 53.626 53.050 -0.293 0.000 0.717 12 N CB -0.589 37.916 38.487 0.030 0.000 1.071 12 N HN 0.671 nan 8.380 nan 0.000 0.555 13 E N 0.019 120.033 120.200 -0.309 0.000 2.003 13 E HA 0.177 4.522 4.350 -0.008 0.000 0.279 13 E C 0.295 176.738 176.600 -0.261 0.000 1.132 13 E CA -0.046 56.261 56.400 -0.155 0.000 0.888 13 E CB -0.403 29.273 29.700 -0.040 0.000 1.056 13 E HN 0.214 nan 8.360 nan 0.000 0.399 14 F N 2.346 122.320 119.950 0.040 0.000 2.776 14 F HA 0.233 4.755 4.527 -0.008 0.000 0.300 14 F C 1.213 177.036 175.800 0.038 0.000 1.116 14 F CA -0.215 57.801 58.000 0.027 0.000 1.375 14 F CB 0.307 39.306 39.000 -0.001 0.000 1.109 14 F HN 0.107 nan 8.300 nan 0.000 0.585 15 R N 0.408 121.023 120.500 0.190 0.000 2.707 15 R HA 0.447 4.783 4.340 -0.008 0.000 0.270 15 R C -0.526 175.839 176.300 0.109 0.000 1.083 15 R CA -0.270 55.913 56.100 0.137 0.000 1.182 15 R CB 0.962 31.341 30.300 0.132 0.000 1.084 15 R HN -0.112 nan 8.270 nan 0.000 0.528 16 V N -1.218 118.745 119.914 0.081 0.000 3.001 16 V HA 0.510 4.625 4.120 -0.008 0.000 0.314 16 V C 0.263 176.386 176.094 0.048 0.000 1.099 16 V CA -0.875 61.473 62.300 0.081 0.000 0.989 16 V CB 1.800 33.709 31.823 0.144 0.000 1.040 16 V HN 0.891 nan 8.190 nan 0.000 0.434 17 A N 1.825 124.664 122.820 0.032 0.000 2.275 17 A HA 0.634 4.949 4.320 -0.008 0.000 0.212 17 A C 0.330 177.910 177.584 -0.006 0.000 1.201 17 A CA 0.578 52.623 52.037 0.014 0.000 0.843 17 A CB -0.320 18.688 19.000 0.013 0.000 0.873 17 A HN 0.792 nan 8.150 nan 0.000 0.492 18 I N -0.901 119.678 120.570 0.016 0.000 2.918 18 I HA 0.367 4.532 4.170 -0.008 0.000 0.301 18 I C -0.505 175.723 176.117 0.184 0.000 1.312 18 I CA -0.496 60.829 61.300 0.043 0.000 1.007 18 I CB 2.444 40.433 38.000 -0.019 0.000 1.281 18 I HN 0.174 nan 8.210 nan 0.000 0.440 19 T N 1.451 116.108 114.554 0.173 0.000 2.940 19 T HA 0.549 4.895 4.350 -0.008 0.000 0.288 19 T C -2.384 172.518 174.700 0.337 0.000 1.045 19 T CA -1.812 60.417 62.100 0.215 0.000 1.018 19 T CB 1.850 70.726 68.868 0.014 0.000 1.151 19 T HN 0.284 nan 8.240 nan 0.000 0.529 20 P HA -0.077 nan 4.420 nan 0.000 0.216 20 P C 1.610 179.006 177.300 0.160 0.000 1.150 20 P CA 1.718 64.952 63.100 0.222 0.000 0.843 20 P CB -0.308 31.432 31.700 0.066 0.000 0.787 21 A N -0.298 122.602 122.820 0.132 0.000 1.902 21 A HA -0.079 4.236 4.320 -0.008 0.000 0.217 21 A C 2.505 180.148 177.584 0.098 0.000 1.181 21 A CA 2.032 54.132 52.037 0.105 0.000 0.623 21 A CB -1.848 17.214 19.000 0.104 0.000 0.818 21 A HN 0.283 nan 8.150 nan 0.000 0.443 22 G N -0.641 108.223 108.800 0.107 0.000 2.418 22 G HA2 -0.136 3.819 3.960 -0.008 0.000 0.217 22 G HA3 -0.136 3.819 3.960 -0.008 0.000 0.217 22 G C 1.666 176.615 174.900 0.082 0.000 1.158 22 G CA 1.450 46.602 45.100 0.086 0.000 0.771 22 G HN 0.797 nan 8.290 nan 0.000 0.545 23 V N 1.106 121.083 119.914 0.105 0.000 2.358 23 V HA 0.067 4.183 4.120 -0.008 0.000 0.246 23 V C 3.027 179.168 176.094 0.079 0.000 1.047 23 V CA 2.338 64.686 62.300 0.081 0.000 1.035 23 V CB -0.707 31.167 31.823 0.084 0.000 0.658 23 V HN 0.436 nan 8.190 nan 0.000 0.452 24 A N -0.041 122.831 122.820 0.087 0.000 1.892 24 A HA -0.296 4.019 4.320 -0.008 0.000 0.218 24 A C 2.148 179.766 177.584 0.058 0.000 1.188 24 A CA 2.413 54.490 52.037 0.068 0.000 0.631 24 A CB -0.871 18.167 19.000 0.064 0.000 0.822 24 A HN 0.714 nan 8.150 nan 0.000 0.447 25 E N 0.082 120.320 120.200 0.062 0.000 2.051 25 E HA -0.127 4.218 4.350 -0.008 0.000 0.192 25 E C 1.870 178.518 176.600 0.079 0.000 0.991 25 E CA 1.329 57.765 56.400 0.060 0.000 0.799 25 E CB -0.447 29.287 29.700 0.058 0.000 0.748 25 E HN 0.581 nan 8.360 nan 0.000 0.449 26 L N -0.098 121.182 121.223 0.095 0.000 2.042 26 L HA -0.199 4.136 4.340 -0.008 0.000 0.210 26 L C 2.438 179.403 176.870 0.158 0.000 1.076 26 L CA 1.759 56.696 54.840 0.161 0.000 0.749 26 L CB -0.570 41.548 42.059 0.098 0.000 0.893 26 L HN 0.219 nan 8.230 nan 0.000 0.432 27 T N -1.263 113.341 114.554 0.083 0.000 2.821 27 T HA -0.189 4.156 4.350 -0.008 0.000 0.267 27 T C 2.026 176.731 174.700 0.008 0.000 1.046 27 T CA 0.981 63.108 62.100 0.045 0.000 1.139 27 T CB -0.143 68.749 68.868 0.040 0.000 0.871 27 T HN 0.238 nan 8.240 nan 0.000 0.454 28 R N 0.947 121.457 120.500 0.016 0.000 2.096 28 R HA 0.031 4.366 4.340 -0.008 0.000 0.235 28 R C 1.927 178.205 176.300 -0.037 0.000 1.127 28 R CA 1.068 57.166 56.100 -0.003 0.000 0.968 28 R CB 0.022 30.329 30.300 0.011 0.000 0.861 28 R HN 0.280 nan 8.270 nan 0.000 0.440 29 R N -0.809 119.664 120.500 -0.046 0.000 2.325 29 R HA 0.093 4.428 4.340 -0.008 0.000 0.214 29 R C 0.747 176.831 176.300 -0.359 0.000 0.961 29 R CA 0.540 56.556 56.100 -0.140 0.000 1.086 29 R CB 0.488 30.755 30.300 -0.054 0.000 1.037 29 R HN 0.455 nan 8.270 nan 0.000 0.493 30 G N 1.011 109.659 108.800 -0.253 0.000 2.136 30 G HA2 -0.240 3.716 3.960 -0.008 0.000 0.242 30 G HA3 -0.240 3.716 3.960 -0.008 0.000 0.242 30 G C -0.132 174.594 174.900 -0.290 0.000 0.989 30 G CA -0.274 44.679 45.100 -0.246 0.000 0.682 30 G HN 0.405 nan 8.290 nan 0.000 0.522 31 H N 0.633 119.687 119.070 -0.025 0.000 2.505 31 H HA 0.443 4.994 4.556 -0.008 0.000 0.351 31 H C 0.312 175.627 175.328 -0.022 0.000 1.151 31 H CA -0.025 56.007 56.048 -0.027 0.000 1.339 31 H CB 0.869 30.613 29.762 -0.030 0.000 1.483 31 H HN 0.474 nan 8.280 nan 0.000 0.558 32 E N 1.270 121.535 120.200 0.108 0.000 2.174 32 E HA 0.324 4.669 4.350 -0.008 0.000 0.282 32 E C -0.689 175.926 176.600 0.025 0.000 0.992 32 E CA -0.640 55.788 56.400 0.046 0.000 0.803 32 E CB 1.693 31.408 29.700 0.025 0.000 1.090 32 E HN 0.171 nan 8.360 nan 0.000 0.396 33 V N 5.094 125.009 119.914 0.002 0.000 2.398 33 V HA 0.323 4.438 4.120 -0.008 0.000 0.286 33 V C -0.258 175.797 176.094 -0.065 0.000 1.026 33 V CA -0.709 61.566 62.300 -0.041 0.000 0.868 33 V CB 0.819 32.612 31.823 -0.049 0.000 0.982 33 V HN 0.516 nan 8.190 nan 0.000 0.443 34 L N 6.381 127.550 121.223 -0.091 0.000 2.313 34 L HA 0.669 5.004 4.340 -0.008 0.000 0.283 34 L C -0.677 176.104 176.870 -0.148 0.000 1.013 34 L CA -0.331 54.453 54.840 -0.094 0.000 0.816 34 L CB 1.656 43.674 42.059 -0.069 0.000 1.236 34 L HN 0.457 nan 8.230 nan 0.000 0.419 35 I N 2.584 123.061 120.570 -0.155 0.000 2.498 35 I HA 0.246 4.412 4.170 -0.008 0.000 0.290 35 I C -0.162 175.891 176.117 -0.107 0.000 1.032 35 I CA -0.568 60.606 61.300 -0.210 0.000 1.073 35 I CB 2.358 40.111 38.000 -0.412 0.000 1.251 35 I HN 0.665 nan 8.210 nan 0.000 0.426 36 Q N 4.670 124.422 119.800 -0.080 0.000 2.289 36 Q HA 0.339 4.674 4.340 -0.008 0.000 0.273 36 Q C -0.012 175.998 176.000 0.017 0.000 1.029 36 Q CA -0.490 55.304 55.803 -0.015 0.000 0.896 36 Q CB 1.115 29.857 28.738 0.007 0.000 1.182 36 Q HN 0.776 nan 8.270 nan 0.000 0.385 37 A N 3.463 126.304 122.820 0.036 0.000 2.567 37 A HA 0.340 4.656 4.320 -0.008 0.000 0.240 37 A C 1.240 178.869 177.584 0.074 0.000 1.053 37 A CA 0.827 52.901 52.037 0.062 0.000 0.755 37 A CB -0.527 18.504 19.000 0.052 0.000 0.978 37 A HN 1.295 nan 8.150 nan 0.000 0.507 38 G N 1.255 110.116 108.800 0.103 0.000 2.268 38 G HA2 -0.052 3.904 3.960 -0.008 0.000 0.240 38 G HA3 -0.052 3.904 3.960 -0.008 0.000 0.240 38 G C 1.429 176.406 174.900 0.128 0.000 1.010 38 G CA 1.131 46.293 45.100 0.103 0.000 0.618 38 G HN 2.068 nan 8.290 nan 0.000 0.516 39 A N 0.370 123.269 122.820 0.132 0.000 1.971 39 A HA 0.199 4.515 4.320 -0.008 0.000 0.222 39 A C 2.577 180.289 177.584 0.212 0.000 1.182 39 A CA 2.548 54.666 52.037 0.134 0.000 0.649 39 A CB -0.787 18.250 19.000 0.062 0.000 0.818 39 A HN 1.811 nan 8.150 nan 0.000 0.458 40 G N -1.721 107.277 108.800 0.329 0.000 3.126 40 G HA2 0.242 4.197 3.960 -0.008 0.000 0.224 40 G HA3 0.242 4.197 3.960 -0.008 0.000 0.224 40 G C 1.018 175.986 174.900 0.113 0.000 1.142 40 G CA 0.512 45.771 45.100 0.264 0.000 0.759 40 G HN 0.615 nan 8.290 nan 0.000 0.550 41 E N 0.428 120.702 120.200 0.123 0.000 2.150 41 E HA -0.052 4.293 4.350 -0.008 0.000 0.193 41 E C 2.616 179.286 176.600 0.116 0.000 0.985 41 E CA 0.701 57.157 56.400 0.093 0.000 0.814 41 E CB -0.034 29.723 29.700 0.096 0.000 0.752 41 E HN 0.370 nan 8.360 nan 0.000 0.466 42 G N 0.262 109.179 108.800 0.194 0.000 2.443 42 G HA2 -0.194 3.761 3.960 -0.008 0.000 0.219 42 G HA3 -0.194 3.761 3.960 -0.008 0.000 0.219 42 G C 1.427 176.413 174.900 0.143 0.000 1.131 42 G CA 0.585 45.869 45.100 0.306 0.000 0.775 42 G HN 0.128 nan 8.290 nan 0.000 0.547 43 S N 0.085 115.849 115.700 0.107 0.000 2.597 43 S HA 0.489 4.955 4.470 -0.008 0.000 0.224 43 S C 1.345 175.973 174.600 0.046 0.000 0.955 43 S CA 0.508 58.748 58.200 0.067 0.000 0.933 43 S CB 0.313 63.535 63.200 0.038 0.000 0.788 43 S HN 1.256 nan 8.310 nan 0.000 0.488 44 A N 0.913 123.746 122.820 0.022 0.000 2.872 44 A HA -0.200 4.115 4.320 -0.008 0.000 0.273 44 A C 0.134 177.695 177.584 -0.039 0.000 1.442 44 A CA 0.567 52.603 52.037 -0.003 0.000 0.801 44 A CB -2.361 16.639 19.000 -0.001 0.000 1.031 44 A HN 0.524 nan 8.150 nan 0.000 0.582 45 I N 1.805 122.319 120.570 -0.093 0.000 2.307 45 I HA 0.357 4.523 4.170 -0.008 0.000 0.289 45 I C 1.092 177.067 176.117 -0.237 0.000 1.021 45 I CA 0.314 61.453 61.300 -0.267 0.000 1.224 45 I CB 1.550 39.218 38.000 -0.552 0.000 1.376 45 I HN 0.491 nan 8.210 nan 0.000 0.470 46 T N 0.180 114.629 114.554 -0.174 0.000 2.816 46 T HA 0.181 4.526 4.350 -0.008 0.000 0.282 46 T C 0.821 175.505 174.700 -0.027 0.000 0.993 46 T CA -0.653 61.409 62.100 -0.063 0.000 0.994 46 T CB 1.257 70.107 68.868 -0.030 0.000 1.025 46 T HN 0.433 nan 8.240 nan 0.000 0.529 47 D N 0.999 121.445 120.400 0.076 0.000 2.123 47 D HA -0.072 4.564 4.640 -0.008 0.000 0.196 47 D C 2.375 178.745 176.300 0.116 0.000 0.992 47 D CA 1.802 55.891 54.000 0.148 0.000 0.833 47 D CB -0.902 39.968 40.800 0.116 0.000 0.954 47 D HN 0.751 nan 8.370 nan 0.000 0.455 48 A N 1.248 124.102 122.820 0.058 0.000 1.908 48 A HA -0.234 4.081 4.320 -0.008 0.000 0.218 48 A C 1.827 179.431 177.584 0.034 0.000 1.181 48 A CA 1.974 54.037 52.037 0.043 0.000 0.627 48 A CB -0.530 18.483 19.000 0.022 0.000 0.818 48 A HN 0.061 nan 8.150 nan 0.000 0.445 49 D N -0.732 119.657 120.400 -0.018 0.000 2.106 49 D HA -0.162 4.474 4.640 -0.008 0.000 0.191 49 D C 1.705 178.011 176.300 0.010 0.000 0.997 49 D CA 1.312 55.271 54.000 -0.067 0.000 0.834 49 D CB -0.551 40.124 40.800 -0.209 0.000 0.956 49 D HN 0.604 nan 8.370 nan 0.000 0.448 50 F N 0.562 120.527 119.950 0.024 0.000 2.234 50 F HA -0.128 4.394 4.527 -0.008 0.000 0.299 50 F C 2.483 178.294 175.800 0.018 0.000 1.087 50 F CA 0.585 58.597 58.000 0.020 0.000 1.340 50 F CB 0.133 39.142 39.000 0.016 0.000 1.031 50 F HN -0.111 nan 8.300 nan 0.000 0.500 51 K N 0.683 121.209 120.400 0.210 0.000 2.062 51 K HA -0.078 4.237 4.320 -0.008 0.000 0.205 51 K C 2.104 178.758 176.600 0.090 0.000 1.051 51 K CA 1.073 57.433 56.287 0.121 0.000 0.941 51 K CB -0.238 32.317 32.500 0.091 0.000 0.719 51 K HN 0.122 nan 8.250 nan 0.000 0.440 52 A N 0.533 123.401 122.820 0.081 0.000 2.070 52 A HA -0.044 4.271 4.320 -0.008 0.000 0.220 52 A C 2.149 179.772 177.584 0.066 0.000 1.159 52 A CA 1.660 53.732 52.037 0.058 0.000 0.656 52 A CB -0.614 18.410 19.000 0.041 0.000 0.800 52 A HN 0.444 nan 8.150 nan 0.000 0.453 53 A N -2.089 120.789 122.820 0.097 0.000 2.123 53 A HA 0.408 4.723 4.320 -0.008 0.000 0.214 53 A C 1.718 179.352 177.584 0.084 0.000 1.152 53 A CA 1.471 53.569 52.037 0.102 0.000 0.728 53 A CB -0.415 18.679 19.000 0.158 0.000 0.814 53 A HN 1.699 nan 8.150 nan 0.000 0.464 54 G N -2.779 106.068 108.800 0.078 0.000 2.234 54 G HA2 0.272 4.228 3.960 -0.008 0.000 0.153 54 G HA3 0.272 4.228 3.960 -0.008 0.000 0.153 54 G C 0.238 175.163 174.900 0.042 0.000 1.013 54 G CA 0.021 45.152 45.100 0.052 0.000 0.712 54 G HN 1.300 nan 8.290 nan 0.000 0.491 55 A N 0.510 123.361 122.820 0.050 0.000 2.354 55 A HA 0.696 5.012 4.320 -0.008 0.000 0.269 55 A C 0.462 178.054 177.584 0.013 0.000 1.109 55 A CA -0.136 51.906 52.037 0.010 0.000 0.800 55 A CB 0.364 19.344 19.000 -0.033 0.000 1.045 55 A HN 0.424 nan 8.150 nan 0.000 0.489 56 Q N 1.541 121.337 119.800 -0.007 0.000 2.279 56 Q HA 0.448 4.783 4.340 -0.008 0.000 0.256 56 Q C -1.168 174.826 176.000 -0.011 0.000 0.937 56 Q CA -0.098 55.705 55.803 -0.001 0.000 0.933 56 Q CB 1.179 29.915 28.738 -0.003 0.000 1.189 56 Q HN 0.611 nan 8.270 nan 0.000 0.417 57 L N 2.461 123.689 121.223 0.009 0.000 2.312 57 L HA 0.483 4.818 4.340 -0.008 0.000 0.281 57 L C -0.397 176.480 176.870 0.011 0.000 1.070 57 L CA -0.731 54.115 54.840 0.011 0.000 0.805 57 L CB 1.358 43.443 42.059 0.043 0.000 1.174 57 L HN 0.338 nan 8.230 nan 0.000 0.434 58 V N 1.697 121.615 119.914 0.006 0.000 2.656 58 V HA 0.342 4.457 4.120 -0.008 0.000 0.307 58 V C 0.890 176.998 176.094 0.022 0.000 1.051 58 V CA -0.282 62.025 62.300 0.012 0.000 0.893 58 V CB 1.733 33.558 31.823 0.003 0.000 0.999 58 V HN 0.911 nan 8.190 nan 0.000 0.426 59 G N 3.173 111.989 108.800 0.027 0.000 2.408 59 G HA2 -0.036 3.919 3.960 -0.008 0.000 0.217 59 G HA3 -0.036 3.919 3.960 -0.008 0.000 0.217 59 G C 0.603 175.525 174.900 0.036 0.000 1.150 59 G CA 0.867 45.985 45.100 0.031 0.000 0.776 59 G HN 0.607 nan 8.290 nan 0.000 0.542 60 T N -0.158 114.421 114.554 0.042 0.000 2.888 60 T HA 0.571 4.917 4.350 -0.008 0.000 0.284 60 T C 1.323 176.072 174.700 0.081 0.000 1.017 60 T CA -0.007 62.126 62.100 0.054 0.000 1.022 60 T CB 1.939 70.837 68.868 0.051 0.000 1.013 60 T HN 0.130 nan 8.240 nan 0.000 0.465 61 A N 1.740 124.624 122.820 0.107 0.000 1.898 61 A HA -0.083 4.233 4.320 -0.008 0.000 0.216 61 A C 1.909 179.666 177.584 0.287 0.000 1.181 61 A CA 1.447 53.603 52.037 0.198 0.000 0.620 61 A CB -0.592 18.529 19.000 0.203 0.000 0.819 61 A HN 0.805 nan 8.150 nan 0.000 0.442 62 D N -0.726 119.773 120.400 0.165 0.000 2.133 62 D HA -0.227 4.409 4.640 -0.008 0.000 0.195 62 D C 2.020 178.419 176.300 0.166 0.000 0.997 62 D CA 1.804 55.887 54.000 0.138 0.000 0.840 62 D CB -0.387 40.446 40.800 0.055 0.000 0.947 62 D HN 0.742 nan 8.370 nan 0.000 0.452 63 Q N 0.386 120.258 119.800 0.120 0.000 2.079 63 Q HA -0.104 4.231 4.340 -0.008 0.000 0.200 63 Q C 2.115 178.170 176.000 0.092 0.000 0.974 63 Q CA 0.917 56.774 55.803 0.091 0.000 0.840 63 Q CB 0.149 28.921 28.738 0.056 0.000 0.898 63 Q HN 0.082 nan 8.270 nan 0.000 0.430 64 V N -0.056 119.911 119.914 0.088 0.000 2.287 64 V HA -0.273 3.842 4.120 -0.008 0.000 0.248 64 V C 1.738 177.832 176.094 -0.000 0.000 1.053 64 V CA 2.090 64.390 62.300 0.001 0.000 1.027 64 V CB -0.786 30.992 31.823 -0.074 0.000 0.646 64 V HN 0.520 nan 8.190 nan 0.000 0.447 65 W N 0.021 121.318 121.300 -0.004 0.000 2.363 65 W HA -0.072 4.584 4.660 -0.008 0.000 0.296 65 W C 2.615 179.135 176.519 0.002 0.000 1.212 65 W CA 1.545 58.889 57.345 -0.001 0.000 1.260 65 W CB -0.629 28.833 29.460 0.003 0.000 1.131 65 W HN 0.188 nan 8.180 nan 0.000 0.530 66 A N -0.179 122.780 122.820 0.232 0.000 1.929 66 A HA -0.152 4.164 4.320 -0.008 0.000 0.216 66 A C 1.472 179.110 177.584 0.089 0.000 1.176 66 A CA 2.006 54.126 52.037 0.140 0.000 0.628 66 A CB -0.554 18.508 19.000 0.103 0.000 0.816 66 A HN 0.136 nan 8.150 nan 0.000 0.444 67 D N -0.382 120.057 120.400 0.064 0.000 2.327 67 D HA 0.284 4.919 4.640 -0.008 0.000 0.205 67 D C 0.864 177.172 176.300 0.012 0.000 0.989 67 D CA 0.822 54.842 54.000 0.033 0.000 0.873 67 D CB -0.136 40.676 40.800 0.021 0.000 0.955 67 D HN 0.379 nan 8.370 nan 0.000 0.515 68 A N 1.027 123.842 122.820 -0.007 0.000 2.450 68 A HA 0.102 4.418 4.320 -0.008 0.000 0.255 68 A C 0.842 178.414 177.584 -0.020 0.000 1.096 68 A CA -0.140 51.871 52.037 -0.043 0.000 0.778 68 A CB 0.435 19.364 19.000 -0.118 0.000 1.031 68 A HN -0.070 nan 8.150 nan 0.000 0.494 69 D N 1.227 121.615 120.400 -0.020 0.000 2.183 69 D HA 0.018 4.653 4.640 -0.008 0.000 0.205 69 D C 0.313 176.600 176.300 -0.022 0.000 0.962 69 D CA 1.007 55.002 54.000 -0.008 0.000 0.849 69 D CB 0.202 41.003 40.800 0.001 0.000 0.978 69 D HN 0.440 nan 8.370 nan 0.000 0.488 70 L N 1.491 122.684 121.223 -0.049 0.000 2.325 70 L HA 0.399 4.734 4.340 -0.008 0.000 0.281 70 L C -1.389 175.424 176.870 -0.095 0.000 1.004 70 L CA -0.619 54.187 54.840 -0.056 0.000 0.823 70 L CB 2.055 44.077 42.059 -0.061 0.000 1.236 70 L HN -0.137 nan 8.230 nan 0.000 0.415 71 L N 6.007 127.157 121.223 -0.121 0.000 2.294 71 L HA 0.486 4.822 4.340 -0.008 0.000 0.283 71 L C -0.957 175.802 176.870 -0.185 0.000 1.015 71 L CA -0.280 54.412 54.840 -0.246 0.000 0.831 71 L CB 1.215 42.996 42.059 -0.465 0.000 1.217 71 L HN 0.530 nan 8.230 nan 0.000 0.420 72 L N 5.594 126.724 121.223 -0.155 0.000 2.276 72 L HA 0.530 4.865 4.340 -0.008 0.000 0.286 72 L C -0.097 176.690 176.870 -0.139 0.000 1.061 72 L CA -0.408 54.383 54.840 -0.082 0.000 0.807 72 L CB 1.011 43.058 42.059 -0.020 0.000 1.177 72 L HN 0.620 nan 8.230 nan 0.000 0.429 73 K N 1.464 121.784 120.400 -0.133 0.000 2.439 73 K HA 0.501 4.817 4.320 -0.008 0.000 0.260 73 K C 0.153 176.746 176.600 -0.011 0.000 1.032 73 K CA -0.832 55.405 56.287 -0.082 0.000 0.882 73 K CB 2.684 35.139 32.500 -0.077 0.000 1.420 73 K HN 0.194 nan 8.250 nan 0.000 0.455 74 V N 0.374 120.340 119.914 0.087 0.000 2.490 74 V HA 0.075 4.190 4.120 -0.008 0.000 0.238 74 V C 0.527 176.792 176.094 0.286 0.000 1.056 74 V CA 0.942 63.385 62.300 0.238 0.000 1.075 74 V CB -0.003 31.950 31.823 0.217 0.000 0.746 74 V HN 0.526 nan 8.190 nan 0.000 0.479 75 K N 1.147 121.666 120.400 0.198 0.000 2.210 75 K HA 0.322 4.637 4.320 -0.008 0.000 0.236 75 K C -0.043 176.643 176.600 0.144 0.000 1.016 75 K CA -0.560 55.852 56.287 0.209 0.000 0.913 75 K CB 0.971 33.574 32.500 0.171 0.000 1.141 75 K HN 0.384 nan 8.250 nan 0.000 0.462 76 E N 1.792 122.088 120.200 0.160 0.000 2.390 76 E HA 0.165 4.510 4.350 -0.008 0.000 0.261 76 E C -2.431 174.267 176.600 0.163 0.000 1.076 76 E CA -1.701 54.782 56.400 0.139 0.000 0.905 76 E CB -0.167 29.625 29.700 0.153 0.000 0.984 76 E HN 0.123 nan 8.360 nan 0.000 0.427 77 P HA 0.133 nan 4.420 nan 0.000 0.271 77 P C -0.082 177.335 177.300 0.195 0.000 1.216 77 P CA 0.030 63.265 63.100 0.225 0.000 0.771 77 P CB 0.338 32.198 31.700 0.267 0.000 0.864 78 I N -0.633 119.952 120.570 0.024 0.000 3.210 78 I HA 0.611 4.777 4.170 -0.008 0.000 0.316 78 I C 1.400 177.145 176.117 -0.620 0.000 1.067 78 I CA -1.040 60.175 61.300 -0.142 0.000 1.047 78 I CB 0.679 38.619 38.000 -0.101 0.000 1.352 78 I HN 0.222 nan 8.210 nan 0.000 0.565 79 A N 1.907 124.260 122.820 -0.778 0.000 1.917 79 A HA -0.134 4.182 4.320 -0.008 0.000 0.219 79 A C 2.211 179.322 177.584 -0.789 0.000 1.182 79 A CA 2.283 53.594 52.037 -1.210 0.000 0.633 79 A CB -1.316 17.364 19.000 -0.533 0.000 0.819 79 A HN 1.020 nan 8.150 nan 0.000 0.448 80 A N -0.926 121.640 122.820 -0.425 0.000 2.216 80 A HA -0.002 4.313 4.320 -0.008 0.000 0.214 80 A C 1.617 179.045 177.584 -0.259 0.000 1.160 80 A CA 1.337 53.215 52.037 -0.264 0.000 0.725 80 A CB -0.328 18.572 19.000 -0.167 0.000 0.784 80 A HN 0.669 nan 8.150 nan 0.000 0.472 81 E N -1.891 118.118 120.200 -0.319 0.000 2.511 81 E HA 0.055 4.401 4.350 -0.008 0.000 0.209 81 E C 0.720 177.153 176.600 -0.278 0.000 0.986 81 E CA -0.236 55.963 56.400 -0.335 0.000 0.974 81 E CB 0.048 29.593 29.700 -0.258 0.000 1.030 81 E HN 0.622 nan 8.360 nan 0.000 0.490 82 Y N 0.716 120.877 120.300 -0.232 0.000 2.207 82 Y HA -0.110 4.435 4.550 -0.008 0.000 0.287 82 Y C 2.473 178.245 175.900 -0.214 0.000 1.156 82 Y CA 1.329 59.314 58.100 -0.192 0.000 1.182 82 Y CB -1.062 37.330 38.460 -0.114 0.000 0.979 82 Y HN 0.100 nan 8.280 nan 0.000 0.521 83 G N -0.813 107.953 108.800 -0.058 0.000 2.679 83 G HA2 -0.129 3.826 3.960 -0.008 0.000 0.212 83 G HA3 -0.129 3.826 3.960 -0.008 0.000 0.212 83 G C 1.760 176.548 174.900 -0.186 0.000 1.137 83 G CA 0.066 45.106 45.100 -0.100 0.000 0.787 83 G HN 0.316 nan 8.290 nan 0.000 0.534 84 R N -0.816 119.460 120.500 -0.374 0.000 2.254 84 R HA 0.272 4.608 4.340 -0.008 0.000 0.195 84 R C 0.379 176.456 176.300 -0.372 0.000 0.957 84 R CA -0.340 55.438 56.100 -0.535 0.000 1.024 84 R CB 0.052 29.589 30.300 -1.272 0.000 0.952 84 R HN 0.256 nan 8.270 nan 0.000 0.484 85 L N 1.898 122.942 121.223 -0.299 0.000 2.499 85 L HA 0.094 4.429 4.340 -0.008 0.000 0.273 85 L C 0.292 177.183 176.870 0.036 0.000 1.195 85 L CA 0.509 55.321 54.840 -0.046 0.000 0.882 85 L CB 0.293 42.329 42.059 -0.040 0.000 1.133 85 L HN -0.006 nan 8.230 nan 0.000 0.483 86 R N 0.755 121.323 120.500 0.114 0.000 2.599 86 R HA 0.281 4.616 4.340 -0.008 0.000 0.295 86 R C -0.683 175.668 176.300 0.084 0.000 0.963 86 R CA -1.130 55.032 56.100 0.104 0.000 0.883 86 R CB 1.749 32.127 30.300 0.130 0.000 1.171 86 R HN 0.532 nan 8.270 nan 0.000 0.450 87 H N 0.696 119.768 119.070 0.003 0.000 2.928 87 H HA 0.136 4.687 4.556 -0.008 0.000 0.338 87 H C 1.129 176.466 175.328 0.014 0.000 1.047 87 H CA 2.018 58.056 56.048 -0.017 0.000 1.435 87 H CB 0.651 30.395 29.762 -0.030 0.000 1.428 87 H HN 0.848 nan 8.280 nan 0.000 0.590 88 G N 3.091 111.502 108.800 -0.648 0.000 2.159 88 G HA2 -0.291 3.665 3.960 -0.008 0.000 0.256 88 G HA3 -0.291 3.665 3.960 -0.008 0.000 0.256 88 G C 0.183 175.013 174.900 -0.118 0.000 0.977 88 G CA 0.330 45.181 45.100 -0.414 0.000 0.652 88 G HN 0.879 nan 8.290 nan 0.000 0.531 89 Q N -0.251 119.504 119.800 -0.076 0.000 2.266 89 Q HA 0.712 5.047 4.340 -0.008 0.000 0.261 89 Q C -0.076 175.904 176.000 -0.034 0.000 0.985 89 Q CA -1.088 54.706 55.803 -0.014 0.000 0.873 89 Q CB 1.006 29.768 28.738 0.041 0.000 1.306 89 Q HN 0.375 nan 8.270 nan 0.000 0.447 90 I N 3.691 124.246 120.570 -0.025 0.000 2.331 90 I HA 0.219 4.384 4.170 -0.008 0.000 0.292 90 I C -0.657 175.437 176.117 -0.038 0.000 0.998 90 I CA -0.721 60.547 61.300 -0.053 0.000 1.267 90 I CB 1.111 39.097 38.000 -0.024 0.000 1.386 90 I HN 0.469 nan 8.210 nan 0.000 0.476 91 L N 7.907 129.110 121.223 -0.034 0.000 2.296 91 L HA 0.556 4.891 4.340 -0.008 0.000 0.286 91 L C -1.433 175.457 176.870 0.032 0.000 1.023 91 L CA -0.133 54.700 54.840 -0.013 0.000 0.812 91 L CB 1.164 43.239 42.059 0.027 0.000 1.223 91 L HN 0.396 nan 8.230 nan 0.000 0.421 92 F N 5.014 124.833 119.950 -0.218 0.000 2.577 92 F HA 0.723 5.245 4.527 -0.008 0.000 0.344 92 F C -0.413 175.017 175.800 -0.616 0.000 1.145 92 F CA -0.168 57.650 58.000 -0.304 0.000 0.996 92 F CB 1.250 40.182 39.000 -0.114 0.000 1.248 92 F HN 0.656 nan 8.300 nan 0.000 0.447 93 T N 4.368 118.293 114.554 -1.050 0.000 2.677 93 T HA 0.444 4.789 4.350 -0.008 0.000 0.305 93 T C -1.446 172.511 174.700 -1.239 0.000 1.569 93 T CA -0.491 60.778 62.100 -1.386 0.000 0.984 93 T CB 0.355 68.944 68.868 -0.464 0.000 1.629 93 T HN 0.140 nan 8.240 nan 0.000 0.494 94 F N 2.399 121.988 119.950 -0.603 0.000 2.504 94 F HA 0.367 4.890 4.527 -0.007 0.000 0.369 94 F C 1.325 176.906 175.800 -0.365 0.000 1.082 94 F CA -0.088 57.696 58.000 -0.361 0.000 1.216 94 F CB 0.641 39.565 39.000 -0.127 0.000 1.108 94 F HN 0.368 nan 8.300 nan 0.000 0.554 95 L N 2.119 123.200 121.223 -0.238 0.000 2.433 95 L HA 0.058 4.394 4.340 -0.008 0.000 0.200 95 L C 0.503 177.348 176.870 -0.041 0.000 1.059 95 L CA -0.045 54.726 54.840 -0.116 0.000 0.835 95 L CB -0.184 41.829 42.059 -0.077 0.000 1.076 95 L HN 0.605 nan 8.230 nan 0.000 0.481 96 H N 0.451 119.578 119.070 0.095 0.000 2.713 96 H HA -0.159 4.392 4.556 -0.008 0.000 0.311 96 H C 1.347 176.699 175.328 0.041 0.000 1.175 96 H CA 0.556 56.642 56.048 0.062 0.000 1.143 96 H CB -1.871 27.918 29.762 0.045 0.000 1.434 96 H HN 0.316 nan 8.280 nan 0.000 0.418 97 L N -0.541 120.740 121.223 0.096 0.000 2.079 97 L HA -0.186 4.149 4.340 -0.008 0.000 0.210 97 L C 2.755 179.660 176.870 0.059 0.000 1.081 97 L CA 1.546 56.424 54.840 0.063 0.000 0.752 97 L CB -0.426 41.653 42.059 0.033 0.000 0.896 97 L HN 0.496 nan 8.230 nan 0.000 0.433 98 A N 0.142 123.000 122.820 0.062 0.000 2.076 98 A HA -0.127 4.189 4.320 -0.008 0.000 0.220 98 A C 2.366 179.975 177.584 0.041 0.000 1.160 98 A CA 1.677 53.740 52.037 0.044 0.000 0.653 98 A CB -0.478 18.546 19.000 0.039 0.000 0.801 98 A HN 0.429 nan 8.150 nan 0.000 0.455 99 A N -1.667 121.188 122.820 0.058 0.000 2.218 99 A HA 0.393 4.709 4.320 -0.008 0.000 0.209 99 A C 1.101 178.708 177.584 0.040 0.000 1.168 99 A CA 0.965 53.026 52.037 0.040 0.000 0.804 99 A CB -0.146 18.873 19.000 0.032 0.000 0.834 99 A HN 0.567 nan 8.150 nan 0.000 0.482 100 S N -0.910 114.818 115.700 0.047 0.000 2.571 100 S HA 0.406 4.871 4.470 -0.008 0.000 0.238 100 S C 0.615 175.230 174.600 0.025 0.000 1.153 100 S CA -0.622 57.605 58.200 0.044 0.000 1.141 100 S CB 0.663 63.904 63.200 0.069 0.000 1.133 100 S HN 0.348 nan 8.310 nan 0.000 0.464 101 R N 4.053 124.562 120.500 0.016 0.000 2.105 101 R HA 0.062 4.397 4.340 -0.008 0.000 0.239 101 R C 1.969 178.259 176.300 -0.017 0.000 1.135 101 R CA 2.459 58.559 56.100 0.001 0.000 0.967 101 R CB -0.923 29.379 30.300 0.002 0.000 0.861 101 R HN 0.677 nan 8.270 nan 0.000 0.442 102 A N -0.576 122.244 122.820 0.000 0.000 1.898 102 A HA -0.145 4.170 4.320 -0.008 0.000 0.216 102 A C 2.660 180.171 177.584 -0.121 0.000 1.181 102 A CA 1.432 53.463 52.037 -0.011 0.000 0.620 102 A CB -1.299 17.753 19.000 0.087 0.000 0.819 102 A HN 0.572 nan 8.150 nan 0.000 0.442 103 C N -0.749 118.524 119.300 -0.046 0.000 2.446 103 C HA -0.072 4.383 4.460 -0.008 0.000 0.277 103 C C 2.948 177.838 174.990 -0.166 0.000 1.275 103 C CA 1.975 60.926 59.018 -0.112 0.000 1.727 103 C CB -1.475 26.301 27.740 0.061 0.000 2.010 103 C HN 0.611 nan 8.230 nan 0.000 0.486 104 T N 0.677 115.180 114.554 -0.086 0.000 2.720 104 T HA -0.171 4.174 4.350 -0.008 0.000 0.268 104 T C 1.312 175.946 174.700 -0.111 0.000 1.037 104 T CA 2.104 64.160 62.100 -0.073 0.000 1.144 104 T CB -0.496 68.353 68.868 -0.031 0.000 0.864 104 T HN 0.563 nan 8.240 nan 0.000 0.444 105 D N 1.215 121.535 120.400 -0.132 0.000 2.104 105 D HA -0.049 4.586 4.640 -0.008 0.000 0.194 105 D C 2.385 178.564 176.300 -0.200 0.000 0.994 105 D CA 1.435 55.352 54.000 -0.139 0.000 0.830 105 D CB -0.552 40.172 40.800 -0.125 0.000 0.959 105 D HN 0.414 nan 8.370 nan 0.000 0.452 106 A N 0.392 122.996 122.820 -0.360 0.000 1.902 106 A HA -0.114 4.201 4.320 -0.008 0.000 0.217 106 A C 2.441 179.869 177.584 -0.260 0.000 1.181 106 A CA 0.941 52.712 52.037 -0.444 0.000 0.623 106 A CB -0.756 17.613 19.000 -1.052 0.000 0.818 106 A HN 0.216 nan 8.150 nan 0.000 0.443 107 L N -1.032 120.064 121.223 -0.211 0.000 2.017 107 L HA -0.183 4.152 4.340 -0.008 0.000 0.208 107 L C 2.468 179.283 176.870 -0.093 0.000 1.073 107 L CA 0.762 55.533 54.840 -0.114 0.000 0.745 107 L CB -0.595 41.415 42.059 -0.081 0.000 0.894 107 L HN 0.268 nan 8.230 nan 0.000 0.432 108 L N -0.255 120.912 121.223 -0.093 0.000 2.046 108 L HA -0.240 4.095 4.340 -0.008 0.000 0.208 108 L C 2.225 179.051 176.870 -0.073 0.000 1.077 108 L CA 1.787 56.583 54.840 -0.074 0.000 0.747 108 L CB -1.094 40.928 42.059 -0.062 0.000 0.896 108 L HN 0.287 nan 8.230 nan 0.000 0.432 109 D N -1.418 118.930 120.400 -0.085 0.000 2.269 109 D HA -0.091 4.544 4.640 -0.008 0.000 0.208 109 D C 2.235 178.498 176.300 -0.061 0.000 0.963 109 D CA 1.255 55.211 54.000 -0.073 0.000 0.864 109 D CB 0.242 40.994 40.800 -0.081 0.000 0.936 109 D HN 0.431 nan 8.370 nan 0.000 0.505 110 S N -0.745 114.918 115.700 -0.062 0.000 2.470 110 S HA 0.147 4.612 4.470 -0.008 0.000 0.225 110 S C 1.834 176.435 174.600 0.001 0.000 1.006 110 S CA 1.076 59.257 58.200 -0.032 0.000 0.934 110 S CB 0.389 63.570 63.200 -0.033 0.000 0.778 110 S HN 0.260 nan 8.310 nan 0.000 0.517 111 G N 0.471 109.259 108.800 -0.020 0.000 2.176 111 G HA2 -0.250 3.705 3.960 -0.008 0.000 0.253 111 G HA3 -0.250 3.705 3.960 -0.008 0.000 0.253 111 G C 0.224 175.100 174.900 -0.040 0.000 0.979 111 G CA 0.413 45.513 45.100 -0.000 0.000 0.641 111 G HN 0.784 nan 8.290 nan 0.000 0.530 112 T N 0.923 115.449 114.554 -0.046 0.000 2.856 112 T HA 0.475 4.820 4.350 -0.008 0.000 0.306 112 T C 0.720 175.347 174.700 -0.122 0.000 1.062 112 T CA 1.192 63.252 62.100 -0.068 0.000 1.083 112 T CB 0.364 69.227 68.868 -0.008 0.000 0.984 112 T HN 0.248 nan 8.240 nan 0.000 0.542 113 T N 3.646 118.111 114.554 -0.149 0.000 2.733 113 T HA 0.503 4.849 4.350 -0.008 0.000 0.294 113 T C -0.255 174.322 174.700 -0.205 0.000 0.956 113 T CA -0.683 61.271 62.100 -0.243 0.000 0.987 113 T CB 0.545 69.123 68.868 -0.483 0.000 0.920 113 T HN 0.660 nan 8.240 nan 0.000 0.470 114 S N 3.311 118.906 115.700 -0.174 0.000 2.513 114 S HA 0.810 5.275 4.470 -0.008 0.000 0.299 114 S C -0.735 173.805 174.600 -0.100 0.000 1.087 114 S CA -0.934 57.202 58.200 -0.106 0.000 1.012 114 S CB 1.053 64.217 63.200 -0.060 0.000 1.044 114 S HN 0.566 nan 8.310 nan 0.000 0.485 115 I N 1.872 122.417 120.570 -0.041 0.000 2.466 115 I HA 0.597 4.762 4.170 -0.008 0.000 0.289 115 I C 0.006 176.166 176.117 0.071 0.000 1.026 115 I CA -0.934 60.379 61.300 0.020 0.000 1.078 115 I CB 1.981 39.969 38.000 -0.019 0.000 1.249 115 I HN 0.908 nan 8.210 nan 0.000 0.429 116 A N 5.460 128.290 122.820 0.017 0.000 2.301 116 A HA 0.425 4.740 4.320 -0.008 0.000 0.298 116 A C 0.470 178.040 177.584 -0.023 0.000 1.185 116 A CA -0.202 51.790 52.037 -0.075 0.000 0.830 116 A CB 0.152 19.124 19.000 -0.047 0.000 1.112 116 A HN 0.843 nan 8.150 nan 0.000 0.508 117 Y N 0.790 120.897 120.300 -0.321 0.000 2.165 117 Y HA -0.233 4.312 4.550 -0.008 0.000 0.286 117 Y C 2.521 178.289 175.900 -0.220 0.000 1.155 117 Y CA 1.262 59.059 58.100 -0.506 0.000 1.164 117 Y CB 0.225 37.936 38.460 -1.248 0.000 0.978 117 Y HN 0.847 nan 8.280 nan 0.000 0.513 118 E N 0.392 120.666 120.200 0.123 0.000 2.481 118 E HA -0.083 4.262 4.350 -0.008 0.000 0.195 118 E C 1.186 177.860 176.600 0.123 0.000 1.047 118 E CA 1.420 57.957 56.400 0.229 0.000 0.867 118 E CB -0.444 29.463 29.700 0.346 0.000 0.858 118 E HN 0.498 nan 8.360 nan 0.000 0.513 119 T N -2.051 112.548 114.554 0.075 0.000 3.044 119 T HA 0.239 4.584 4.350 -0.008 0.000 0.260 119 T C 0.745 175.472 174.700 0.044 0.000 1.019 119 T CA -0.313 61.822 62.100 0.059 0.000 0.921 119 T CB -0.010 68.889 68.868 0.053 0.000 1.053 119 T HN -0.071 nan 8.240 nan 0.000 0.533 120 V N 2.553 122.483 119.914 0.027 0.000 2.539 120 V HA 0.179 4.294 4.120 -0.008 0.000 0.300 120 V C 0.029 176.124 176.094 0.000 0.000 1.019 120 V CA 0.493 62.782 62.300 -0.019 0.000 1.160 120 V CB 0.058 31.794 31.823 -0.146 0.000 0.901 120 V HN 0.635 nan 8.190 nan 0.000 0.481 121 Q N 3.834 123.652 119.800 0.031 0.000 2.263 121 Q HA 0.435 4.770 4.340 -0.008 0.000 0.262 121 Q C -0.297 175.743 176.000 0.067 0.000 0.984 121 Q CA -0.598 55.234 55.803 0.050 0.000 0.813 121 Q CB 2.035 30.803 28.738 0.049 0.000 1.299 121 Q HN 0.865 nan 8.270 nan 0.000 0.428 122 T N -0.124 114.474 114.554 0.074 0.000 2.847 122 T HA 0.540 4.885 4.350 -0.008 0.000 0.279 122 T C 1.308 176.044 174.700 0.061 0.000 0.984 122 T CA -0.025 62.123 62.100 0.081 0.000 0.988 122 T CB 1.237 70.159 68.868 0.090 0.000 1.040 122 T HN 0.665 nan 8.240 nan 0.000 0.528 123 A N 1.244 124.097 122.820 0.056 0.000 1.948 123 A HA -0.145 4.170 4.320 -0.008 0.000 0.220 123 A C 1.876 179.483 177.584 0.038 0.000 1.177 123 A CA 1.873 53.936 52.037 0.044 0.000 0.636 123 A CB -1.102 17.920 19.000 0.038 0.000 0.815 123 A HN 0.973 nan 8.150 nan 0.000 0.449 124 D N -2.079 118.344 120.400 0.038 0.000 2.363 124 D HA 0.238 4.873 4.640 -0.008 0.000 0.226 124 D C 1.204 177.523 176.300 0.032 0.000 1.020 124 D CA 1.052 55.071 54.000 0.031 0.000 0.892 124 D CB -0.661 40.156 40.800 0.029 0.000 0.900 124 D HN 0.882 nan 8.370 nan 0.000 0.531 125 G N -0.523 108.300 108.800 0.038 0.000 2.175 125 G HA2 -0.150 3.805 3.960 -0.008 0.000 0.244 125 G HA3 -0.150 3.805 3.960 -0.008 0.000 0.244 125 G C 0.481 175.406 174.900 0.041 0.000 0.982 125 G CA 0.146 45.268 45.100 0.038 0.000 0.641 125 G HN 0.813 nan 8.290 nan 0.000 0.527 126 A N -0.095 122.752 122.820 0.044 0.000 2.351 126 A HA 0.757 5.073 4.320 -0.008 0.000 0.257 126 A C 0.375 177.991 177.584 0.055 0.000 1.087 126 A CA 0.006 52.072 52.037 0.048 0.000 0.798 126 A CB 0.467 19.495 19.000 0.047 0.000 1.033 126 A HN 0.888 nan 8.150 nan 0.000 0.488 127 L N 3.237 124.494 121.223 0.057 0.000 2.371 127 L HA 0.297 4.633 4.340 -0.008 0.000 0.262 127 L C -1.469 175.436 176.870 0.058 0.000 1.054 127 L CA -1.412 53.463 54.840 0.059 0.000 0.924 127 L CB 1.576 43.679 42.059 0.074 0.000 1.295 127 L HN 0.617 nan 8.230 nan 0.000 0.441 128 P HA -0.119 nan 4.420 nan 0.000 0.222 128 P C 1.287 178.603 177.300 0.026 0.000 1.147 128 P CA 1.103 64.239 63.100 0.061 0.000 0.790 128 P CB 0.545 32.315 31.700 0.116 0.000 0.780 129 L N -1.635 119.566 121.223 -0.037 0.000 2.298 129 L HA 0.028 4.363 4.340 -0.008 0.000 0.209 129 L C 2.530 179.439 176.870 0.064 0.000 1.084 129 L CA 0.292 55.058 54.840 -0.122 0.000 0.816 129 L CB -0.831 41.015 42.059 -0.356 0.000 0.967 129 L HN -0.059 nan 8.230 nan 0.000 0.460 130 L N 0.762 122.093 121.223 0.180 0.000 2.093 130 L HA -0.047 4.288 4.340 -0.008 0.000 0.208 130 L C 2.671 179.648 176.870 0.178 0.000 1.085 130 L CA 1.772 56.793 54.840 0.301 0.000 0.755 130 L CB -0.642 41.565 42.059 0.246 0.000 0.904 130 L HN 0.139 nan 8.230 nan 0.000 0.435 131 A N 1.021 123.913 122.820 0.120 0.000 1.881 131 A HA -0.209 4.106 4.320 -0.008 0.000 0.219 131 A C 0.072 177.714 177.584 0.097 0.000 1.215 131 A CA 2.469 54.564 52.037 0.096 0.000 0.648 131 A CB -2.387 16.660 19.000 0.079 0.000 0.832 131 A HN 0.510 nan 8.150 nan 0.000 0.455 132 P HA -0.159 nan 4.420 nan 0.000 0.217 132 P C 1.475 178.832 177.300 0.095 0.000 1.150 132 P CA 1.327 64.481 63.100 0.091 0.000 0.832 132 P CB -0.259 31.489 31.700 0.080 0.000 0.787 133 M N -0.280 119.388 119.600 0.115 0.000 2.229 133 M HA -0.034 4.441 4.480 -0.008 0.000 0.264 133 M C 2.144 178.467 176.300 0.039 0.000 1.063 133 M CA 1.383 56.727 55.300 0.074 0.000 1.114 133 M CB -1.866 30.757 32.600 0.039 0.000 1.387 133 M HN -0.088 nan 8.290 nan 0.000 0.420 134 S N 0.397 116.128 115.700 0.052 0.000 2.402 134 S HA -0.108 4.357 4.470 -0.008 0.000 0.229 134 S C 1.792 176.428 174.600 0.059 0.000 1.021 134 S CA 0.930 59.156 58.200 0.044 0.000 0.974 134 S CB -0.160 63.076 63.200 0.060 0.000 0.800 134 S HN 0.516 nan 8.310 nan 0.000 0.484 135 E N 0.684 120.930 120.200 0.078 0.000 2.051 135 E HA -0.114 4.231 4.350 -0.008 0.000 0.192 135 E C 2.110 178.747 176.600 0.061 0.000 0.991 135 E CA 1.273 57.724 56.400 0.085 0.000 0.799 135 E CB -0.224 29.534 29.700 0.096 0.000 0.748 135 E HN 0.251 nan 8.360 nan 0.000 0.449 136 V N 1.345 121.295 119.914 0.060 0.000 2.295 136 V HA -0.273 3.842 4.120 -0.008 0.000 0.246 136 V C 2.322 178.443 176.094 0.045 0.000 1.049 136 V CA 1.881 64.214 62.300 0.055 0.000 1.024 136 V CB -0.719 31.145 31.823 0.067 0.000 0.648 136 V HN 0.329 nan 8.190 nan 0.000 0.447 137 A N 0.406 123.248 122.820 0.037 0.000 1.902 137 A HA -0.096 4.219 4.320 -0.008 0.000 0.217 137 A C 2.396 179.986 177.584 0.009 0.000 1.181 137 A CA 2.001 54.054 52.037 0.026 0.000 0.623 137 A CB -1.174 17.827 19.000 0.001 0.000 0.818 137 A HN 0.535 nan 8.150 nan 0.000 0.443 138 G N -0.661 108.144 108.800 0.009 0.000 2.402 138 G HA2 -0.183 3.772 3.960 -0.008 0.000 0.216 138 G HA3 -0.183 3.772 3.960 -0.008 0.000 0.216 138 G C 1.755 176.641 174.900 -0.024 0.000 1.162 138 G CA 0.774 45.869 45.100 -0.009 0.000 0.777 138 G HN 0.560 nan 8.290 nan 0.000 0.539 139 R N -0.174 120.320 120.500 -0.011 0.000 2.091 139 R HA 0.052 4.387 4.340 -0.008 0.000 0.238 139 R C 2.614 178.905 176.300 -0.015 0.000 1.136 139 R CA 0.963 57.052 56.100 -0.018 0.000 0.959 139 R CB -0.546 29.753 30.300 -0.001 0.000 0.856 139 R HN 0.308 nan 8.270 nan 0.000 0.437 140 L N 0.281 121.506 121.223 0.002 0.000 2.046 140 L HA -0.186 4.149 4.340 -0.008 0.000 0.208 140 L C 2.724 179.569 176.870 -0.042 0.000 1.077 140 L CA 1.221 56.064 54.840 0.005 0.000 0.747 140 L CB -0.633 41.459 42.059 0.056 0.000 0.896 140 L HN 0.276 nan 8.230 nan 0.000 0.432 141 A N 0.045 122.830 122.820 -0.059 0.000 1.917 141 A HA -0.252 4.063 4.320 -0.008 0.000 0.219 141 A C 2.504 180.026 177.584 -0.103 0.000 1.182 141 A CA 1.984 53.955 52.037 -0.111 0.000 0.633 141 A CB -0.706 18.246 19.000 -0.080 0.000 0.819 141 A HN 0.444 nan 8.150 nan 0.000 0.448 142 A N 0.097 122.876 122.820 -0.068 0.000 1.930 142 A HA -0.178 4.137 4.320 -0.008 0.000 0.217 142 A C 2.205 179.767 177.584 -0.037 0.000 1.175 142 A CA 1.717 53.720 52.037 -0.057 0.000 0.627 142 A CB -0.601 18.364 19.000 -0.058 0.000 0.815 142 A HN 0.814 nan 8.150 nan 0.000 0.443 143 Q N -1.029 118.754 119.800 -0.028 0.000 2.137 143 Q HA 0.006 4.341 4.340 -0.008 0.000 0.198 143 Q C 1.723 177.741 176.000 0.029 0.000 0.960 143 Q CA 1.486 57.290 55.803 0.002 0.000 0.847 143 Q CB -0.524 28.215 28.738 0.000 0.000 0.915 143 Q HN 0.238 nan 8.270 nan 0.000 0.448 144 V N 1.711 121.610 119.914 -0.025 0.000 2.427 144 V HA -0.156 3.959 4.120 -0.008 0.000 0.248 144 V C 2.343 178.461 176.094 0.041 0.000 1.051 144 V CA 2.021 64.301 62.300 -0.032 0.000 1.048 144 V CB -0.804 30.825 31.823 -0.323 0.000 0.666 144 V HN 0.667 nan 8.190 nan 0.000 0.456 145 G N -0.788 107.977 108.800 -0.058 0.000 2.408 145 G HA2 -0.154 3.802 3.960 -0.008 0.000 0.217 145 G HA3 -0.154 3.802 3.960 -0.008 0.000 0.217 145 G C 1.755 176.685 174.900 0.051 0.000 1.150 145 G CA 0.916 46.004 45.100 -0.021 0.000 0.776 145 G HN 0.592 nan 8.290 nan 0.000 0.542 146 A N 0.038 122.886 122.820 0.046 0.000 1.898 146 A HA -0.029 4.287 4.320 -0.008 0.000 0.216 146 A C 2.192 179.813 177.584 0.061 0.000 1.181 146 A CA 1.602 53.664 52.037 0.042 0.000 0.620 146 A CB -0.707 18.312 19.000 0.033 0.000 0.819 146 A HN 0.456 nan 8.150 nan 0.000 0.442 147 Y N -0.106 120.178 120.300 -0.027 0.000 2.224 147 Y HA -0.237 4.308 4.550 -0.008 0.000 0.289 147 Y C 2.387 178.191 175.900 -0.160 0.000 1.146 147 Y CA 2.230 60.276 58.100 -0.091 0.000 1.182 147 Y CB -0.153 38.244 38.460 -0.105 0.000 0.983 147 Y HN 0.490 nan 8.280 nan 0.000 0.524 148 H N -0.672 118.443 119.070 0.076 0.000 2.548 148 H HA 0.058 4.609 4.556 -0.008 0.000 0.268 148 H C 2.025 177.330 175.328 -0.037 0.000 0.975 148 H CA 0.859 56.923 56.048 0.027 0.000 1.195 148 H CB 0.171 30.001 29.762 0.113 0.000 1.397 148 H HN 0.396 nan 8.280 nan 0.000 0.572 149 L N 0.433 121.672 121.223 0.026 0.000 2.376 149 L HA -0.024 4.311 4.340 -0.008 0.000 0.219 149 L C 0.851 177.683 176.870 -0.063 0.000 1.133 149 L CA 0.236 55.068 54.840 -0.012 0.000 0.816 149 L CB -0.101 41.949 42.059 -0.014 0.000 0.933 149 L HN 0.132 nan 8.230 nan 0.000 0.449 150 M N -0.544 118.971 119.600 -0.142 0.000 2.239 150 M HA -0.049 4.426 4.480 -0.008 0.000 0.348 150 M C 1.408 177.630 176.300 -0.129 0.000 1.239 150 M CA 0.081 55.276 55.300 -0.174 0.000 1.114 150 M CB 0.993 33.403 32.600 -0.316 0.000 1.641 150 M HN -0.082 nan 8.290 nan 0.000 0.453 151 R N 1.693 122.138 120.500 -0.090 0.000 2.127 151 R HA -0.124 4.212 4.340 -0.008 0.000 0.238 151 R C 1.943 178.205 176.300 -0.063 0.000 1.134 151 R CA 2.433 58.498 56.100 -0.059 0.000 0.975 151 R CB -0.791 29.482 30.300 -0.045 0.000 0.865 151 R HN 0.882 nan 8.270 nan 0.000 0.447 152 T N -1.953 112.545 114.554 -0.094 0.000 3.007 152 T HA -0.052 4.293 4.350 -0.008 0.000 0.270 152 T C 1.027 175.672 174.700 -0.092 0.000 1.107 152 T CA 0.714 62.762 62.100 -0.087 0.000 1.118 152 T CB -0.083 68.724 68.868 -0.102 0.000 0.889 152 T HN 0.149 nan 8.240 nan 0.000 0.506 153 Q N 0.434 120.155 119.800 -0.131 0.000 2.220 153 Q HA 0.376 4.711 4.340 -0.008 0.000 0.205 153 Q C 1.656 177.675 176.000 0.032 0.000 0.865 153 Q CA 0.512 56.268 55.803 -0.078 0.000 0.960 153 Q CB 0.424 29.013 28.738 -0.248 0.000 1.097 153 Q HN 0.733 nan 8.270 nan 0.000 0.493 154 G N -0.018 108.789 108.800 0.011 0.000 2.199 154 G HA2 -0.249 3.706 3.960 -0.008 0.000 0.254 154 G HA3 -0.249 3.706 3.960 -0.008 0.000 0.254 154 G C 0.576 175.494 174.900 0.031 0.000 0.982 154 G CA -0.024 45.096 45.100 0.033 0.000 0.632 154 G HN 0.600 nan 8.290 nan 0.000 0.529 155 G N -0.993 107.819 108.800 0.021 0.000 2.588 155 G HA2 0.467 4.422 3.960 -0.008 0.000 0.278 155 G HA3 0.467 4.422 3.960 -0.008 0.000 0.278 155 G C 0.871 175.768 174.900 -0.005 0.000 1.307 155 G CA 0.452 45.563 45.100 0.018 0.000 1.016 155 G HN 0.421 nan 8.290 nan 0.000 0.503 156 R N -0.787 119.709 120.500 -0.006 0.000 2.152 156 R HA 0.015 4.350 4.340 -0.008 0.000 0.232 156 R C 1.659 177.946 176.300 -0.021 0.000 1.117 156 R CA 1.332 57.425 56.100 -0.013 0.000 0.981 156 R CB -0.366 29.926 30.300 -0.014 0.000 0.870 156 R HN 1.167 nan 8.270 nan 0.000 0.451 157 G N -0.313 108.468 108.800 -0.030 0.000 2.203 157 G HA2 -0.185 3.770 3.960 -0.008 0.000 0.231 157 G HA3 -0.185 3.770 3.960 -0.008 0.000 0.231 157 G C -0.515 174.365 174.900 -0.032 0.000 1.058 157 G CA 0.024 45.102 45.100 -0.036 0.000 0.781 157 G HN 0.184 nan 8.290 nan 0.000 0.496 158 V N 0.593 120.489 119.914 -0.032 0.000 2.555 158 V HA 0.709 4.824 4.120 -0.008 0.000 0.302 158 V C 0.460 176.537 176.094 -0.029 0.000 1.038 158 V CA -1.115 61.168 62.300 -0.027 0.000 0.887 158 V CB 1.820 33.629 31.823 -0.023 0.000 0.991 158 V HN 0.462 nan 8.190 nan 0.000 0.434 159 L N 5.222 126.430 121.223 -0.025 0.000 2.367 159 L HA 0.285 4.621 4.340 -0.008 0.000 0.275 159 L C 1.260 178.119 176.870 -0.018 0.000 1.129 159 L CA 0.390 55.216 54.840 -0.022 0.000 0.839 159 L CB 0.975 43.023 42.059 -0.019 0.000 1.133 159 L HN 0.617 nan 8.230 nan 0.000 0.453 160 M N 3.440 123.030 119.600 -0.016 0.000 2.088 160 M HA -0.141 4.334 4.480 -0.008 0.000 0.256 160 M C 1.545 177.836 176.300 -0.014 0.000 1.071 160 M CA 2.169 57.459 55.300 -0.016 0.000 1.097 160 M CB -1.512 31.080 32.600 -0.014 0.000 1.315 160 M HN 0.848 nan 8.290 nan 0.000 0.406 161 G N -1.343 107.451 108.800 -0.011 0.000 3.088 161 G HA2 0.398 4.353 3.960 -0.008 0.000 0.217 161 G HA3 0.398 4.353 3.960 -0.008 0.000 0.217 161 G C 0.861 175.757 174.900 -0.006 0.000 1.159 161 G CA 0.509 45.605 45.100 -0.008 0.000 0.760 161 G HN 0.795 nan 8.290 nan 0.000 0.550 162 G N -0.728 108.067 108.800 -0.009 0.000 2.633 162 G HA2 0.074 4.029 3.960 -0.008 0.000 0.263 162 G HA3 0.074 4.029 3.960 -0.008 0.000 0.263 162 G C 0.039 174.936 174.900 -0.006 0.000 1.310 162 G CA 0.720 45.816 45.100 -0.008 0.000 0.914 162 G HN 1.533 nan 8.290 nan 0.000 0.569 163 V N -4.429 115.482 119.914 -0.005 0.000 3.159 163 V HA 0.809 4.924 4.120 -0.008 0.000 0.308 163 V C -2.637 173.456 176.094 -0.002 0.000 1.190 163 V CA -1.910 60.388 62.300 -0.003 0.000 1.037 163 V CB 1.612 33.432 31.823 -0.004 0.000 1.060 163 V HN 0.823 nan 8.190 nan 0.000 0.437 164 P HA 0.280 nan 4.420 nan 0.000 0.260 164 P C 0.988 178.287 177.300 -0.000 0.000 1.172 164 P CA 2.169 65.269 63.100 0.001 0.000 0.760 164 P CB 0.318 32.019 31.700 0.001 0.000 0.773 165 G N 1.295 110.095 108.800 0.000 0.000 2.195 165 G HA2 -0.187 3.768 3.960 -0.008 0.000 0.246 165 G HA3 -0.187 3.768 3.960 -0.008 0.000 0.246 165 G C -0.073 174.826 174.900 -0.002 0.000 0.984 165 G CA -0.115 44.985 45.100 -0.001 0.000 0.633 165 G HN 0.569 nan 8.290 nan 0.000 0.525 166 V N 2.031 121.943 119.914 -0.003 0.000 2.531 166 V HA 0.490 4.605 4.120 -0.008 0.000 0.301 166 V C 0.483 176.574 176.094 -0.006 0.000 1.034 166 V CA -0.564 61.733 62.300 -0.005 0.000 0.865 166 V CB 1.776 33.595 31.823 -0.006 0.000 0.995 166 V HN 0.579 nan 8.190 nan 0.000 0.424 167 E N 6.481 126.677 120.200 -0.007 0.000 2.442 167 E HA 0.200 4.545 4.350 -0.008 0.000 0.262 167 E C -2.417 174.177 176.600 -0.009 0.000 1.004 167 E CA -1.121 55.274 56.400 -0.008 0.000 0.928 167 E CB 0.474 30.167 29.700 -0.011 0.000 0.937 167 E HN 0.394 nan 8.360 nan 0.000 0.446 168 P HA 0.108 nan 4.420 nan 0.000 0.275 168 P C -0.751 176.540 177.300 -0.015 0.000 1.266 168 P CA -0.470 62.624 63.100 -0.010 0.000 0.793 168 P CB 0.485 32.182 31.700 -0.005 0.000 1.074 169 A N 0.510 123.320 122.820 -0.017 0.000 2.483 169 A HA 0.100 4.415 4.320 -0.008 0.000 0.238 169 A C 0.348 177.918 177.584 -0.023 0.000 1.070 169 A CA 0.120 52.144 52.037 -0.022 0.000 0.770 169 A CB -0.495 18.491 19.000 -0.023 0.000 1.008 169 A HN 0.552 nan 8.150 nan 0.000 0.497 170 D N 2.021 122.404 120.400 -0.029 0.000 2.317 170 D HA 0.420 5.055 4.640 -0.008 0.000 0.234 170 D C -1.128 175.151 176.300 -0.036 0.000 1.112 170 D CA 0.007 53.987 54.000 -0.033 0.000 0.840 170 D CB 1.146 41.922 40.800 -0.040 0.000 1.078 170 D HN 0.131 nan 8.370 nan 0.000 0.486 171 V N 4.354 124.249 119.914 -0.032 0.000 2.417 171 V HA 0.277 4.392 4.120 -0.008 0.000 0.291 171 V C 0.223 176.298 176.094 -0.032 0.000 1.024 171 V CA -0.848 61.429 62.300 -0.037 0.000 0.861 171 V CB 1.901 33.699 31.823 -0.041 0.000 0.985 171 V HN 0.336 nan 8.190 nan 0.000 0.436 172 V N 6.062 125.955 119.914 -0.035 0.000 2.347 172 V HA 0.401 4.516 4.120 -0.008 0.000 0.280 172 V C -0.121 175.964 176.094 -0.014 0.000 1.021 172 V CA -0.463 61.822 62.300 -0.025 0.000 0.847 172 V CB 1.791 33.595 31.823 -0.033 0.000 0.990 172 V HN 0.626 nan 8.190 nan 0.000 0.444 173 V N 6.888 126.797 119.914 -0.007 0.000 2.370 173 V HA 0.471 4.587 4.120 -0.008 0.000 0.283 173 V C -0.010 176.093 176.094 0.015 0.000 1.023 173 V CA -0.434 61.867 62.300 0.002 0.000 0.857 173 V CB 1.659 33.475 31.823 -0.013 0.000 0.985 173 V HN 0.669 nan 8.190 nan 0.000 0.443 174 I N 4.672 125.260 120.570 0.030 0.000 2.306 174 I HA 0.709 4.874 4.170 -0.008 0.000 0.288 174 I C 0.727 176.851 176.117 0.013 0.000 1.036 174 I CA -0.029 61.287 61.300 0.027 0.000 1.221 174 I CB 1.018 39.051 38.000 0.056 0.000 1.385 174 I HN 0.872 nan 8.210 nan 0.000 0.472 175 G N 4.368 113.174 108.800 0.011 0.000 3.367 175 G HA2 0.146 4.102 3.960 -0.008 0.000 0.686 175 G HA3 0.146 4.102 3.960 -0.008 0.000 0.686 175 G C -0.313 174.611 174.900 0.039 0.000 1.146 175 G CA -0.325 44.785 45.100 0.017 0.000 0.913 175 G HN 0.876 nan 8.290 nan 0.000 0.554 176 A N 1.493 124.345 122.820 0.054 0.000 2.574 176 A HA 0.780 5.095 4.320 -0.008 0.000 0.283 176 A C 1.467 179.113 177.584 0.102 0.000 1.270 176 A CA 1.232 53.323 52.037 0.090 0.000 0.945 176 A CB -0.080 18.972 19.000 0.087 0.000 1.127 176 A HN 2.071 nan 8.150 nan 0.000 0.522 177 G N -0.737 108.113 108.800 0.083 0.000 2.546 177 G HA2 0.322 4.277 3.960 -0.008 0.000 0.239 177 G HA3 0.322 4.277 3.960 -0.008 0.000 0.239 177 G C 1.044 176.017 174.900 0.122 0.000 1.476 177 G CA 0.787 45.933 45.100 0.078 0.000 1.064 177 G HN 0.150 nan 8.290 nan 0.000 0.561 178 T N 0.917 115.534 114.554 0.104 0.000 2.684 178 T HA -0.110 4.236 4.350 -0.008 0.000 0.267 178 T C 2.701 177.496 174.700 0.159 0.000 1.036 178 T CA 2.051 64.237 62.100 0.145 0.000 1.148 178 T CB -0.476 68.455 68.868 0.106 0.000 0.863 178 T HN 0.552 nan 8.240 nan 0.000 0.436 179 A N 1.334 124.211 122.820 0.096 0.000 1.872 179 A HA 0.228 4.544 4.320 -0.008 0.000 0.214 179 A C 2.659 180.276 177.584 0.054 0.000 1.187 179 A CA 1.655 53.728 52.037 0.060 0.000 0.614 179 A CB -1.301 17.712 19.000 0.022 0.000 0.826 179 A HN 0.507 nan 8.150 nan 0.000 0.442 180 G N -1.633 107.207 108.800 0.067 0.000 2.408 180 G HA2 -0.227 3.729 3.960 -0.008 0.000 0.217 180 G HA3 -0.227 3.729 3.960 -0.008 0.000 0.217 180 G C 1.542 176.479 174.900 0.062 0.000 1.150 180 G CA 1.224 46.354 45.100 0.049 0.000 0.776 180 G HN 0.597 nan 8.290 nan 0.000 0.542 181 Y N 1.919 122.233 120.300 0.023 0.000 2.128 181 Y HA -0.127 4.418 4.550 -0.008 0.000 0.284 181 Y C 2.560 178.486 175.900 0.042 0.000 1.154 181 Y CA 2.085 60.213 58.100 0.047 0.000 1.149 181 Y CB -0.354 38.155 38.460 0.082 0.000 0.976 181 Y HN 0.150 nan 8.280 nan 0.000 0.505 182 N N 0.370 118.977 118.700 -0.156 0.000 2.142 182 N HA -0.144 4.591 4.740 -0.008 0.000 0.186 182 N C 2.005 177.404 175.510 -0.186 0.000 1.023 182 N CA 1.168 54.077 53.050 -0.235 0.000 0.852 182 N CB -0.385 38.087 38.487 -0.025 0.000 0.998 182 N HN 0.519 nan 8.380 nan 0.000 0.424 183 A N 1.505 124.259 122.820 -0.111 0.000 1.883 183 A HA -0.071 4.244 4.320 -0.008 0.000 0.217 183 A C 2.421 179.918 177.584 -0.146 0.000 1.186 183 A CA 1.995 53.972 52.037 -0.100 0.000 0.624 183 A CB -0.816 18.146 19.000 -0.063 0.000 0.822 183 A HN 0.335 nan 8.150 nan 0.000 0.444 184 A N -0.316 122.396 122.820 -0.180 0.000 1.877 184 A HA -0.186 4.129 4.320 -0.008 0.000 0.216 184 A C 2.260 179.632 177.584 -0.354 0.000 1.186 184 A CA 1.913 53.809 52.037 -0.236 0.000 0.620 184 A CB -0.563 18.300 19.000 -0.229 0.000 0.822 184 A HN 0.593 nan 8.150 nan 0.000 0.443 185 R N -0.440 119.795 120.500 -0.441 0.000 2.083 185 R HA -0.147 4.188 4.340 -0.008 0.000 0.237 185 R C 1.838 178.015 176.300 -0.205 0.000 1.137 185 R CA 2.048 57.914 56.100 -0.389 0.000 0.951 185 R CB -0.323 29.759 30.300 -0.362 0.000 0.851 185 R HN 0.442 nan 8.270 nan 0.000 0.434 186 I N 0.940 121.412 120.570 -0.164 0.000 2.286 186 I HA -0.116 4.049 4.170 -0.008 0.000 0.245 186 I C 2.576 178.641 176.117 -0.088 0.000 1.104 186 I CA 1.324 62.568 61.300 -0.094 0.000 1.397 186 I CB -1.570 36.387 38.000 -0.071 0.000 1.072 186 I HN 0.306 nan 8.210 nan 0.000 0.417 187 A N 1.141 123.897 122.820 -0.107 0.000 1.940 187 A HA -0.282 4.033 4.320 -0.008 0.000 0.219 187 A C 2.158 179.688 177.584 -0.091 0.000 1.176 187 A CA 2.333 54.318 52.037 -0.087 0.000 0.631 187 A CB -1.077 17.869 19.000 -0.090 0.000 0.814 187 A HN 0.520 nan 8.150 nan 0.000 0.446 188 N N -0.272 118.344 118.700 -0.139 0.000 2.188 188 N HA -0.021 4.714 4.740 -0.008 0.000 0.184 188 N C 1.689 177.158 175.510 -0.068 0.000 1.018 188 N CA 1.660 54.629 53.050 -0.134 0.000 0.858 188 N CB -0.494 37.834 38.487 -0.266 0.000 0.989 188 N HN 0.277 nan 8.380 nan 0.000 0.426 189 G N -0.165 108.602 108.800 -0.055 0.000 2.471 189 G HA2 -0.139 3.816 3.960 -0.008 0.000 0.219 189 G HA3 -0.139 3.816 3.960 -0.008 0.000 0.219 189 G C 1.257 176.150 174.900 -0.012 0.000 1.125 189 G CA 0.473 45.566 45.100 -0.012 0.000 0.775 189 G HN 0.348 nan 8.290 nan 0.000 0.548 190 M N 0.030 119.616 119.600 -0.024 0.000 2.495 190 M HA 0.270 4.746 4.480 -0.008 0.000 0.237 190 M C 1.755 178.047 176.300 -0.014 0.000 1.131 190 M CA 0.717 56.008 55.300 -0.016 0.000 1.032 190 M CB 0.695 33.284 32.600 -0.018 0.000 1.513 190 M HN 0.323 nan 8.290 nan 0.000 0.488 191 G N 0.469 109.259 108.800 -0.018 0.000 2.179 191 G HA2 -0.153 3.803 3.960 -0.008 0.000 0.220 191 G HA3 -0.153 3.803 3.960 -0.008 0.000 0.220 191 G C 0.205 175.097 174.900 -0.012 0.000 0.990 191 G CA -0.127 44.967 45.100 -0.011 0.000 0.646 191 G HN 0.642 nan 8.290 nan 0.000 0.517 192 A N 0.106 122.912 122.820 -0.022 0.000 2.346 192 A HA 0.669 4.984 4.320 -0.008 0.000 0.252 192 A C 0.717 178.294 177.584 -0.011 0.000 1.089 192 A CA 1.073 53.098 52.037 -0.020 0.000 0.797 192 A CB 0.319 19.300 19.000 -0.031 0.000 1.047 192 A HN 0.762 nan 8.150 nan 0.000 0.494 193 T N 1.552 116.108 114.554 0.002 0.000 2.723 193 T HA 0.448 4.794 4.350 -0.008 0.000 0.297 193 T C -0.339 174.380 174.700 0.032 0.000 0.925 193 T CA -0.082 62.040 62.100 0.037 0.000 1.030 193 T CB 0.216 69.098 68.868 0.024 0.000 0.905 193 T HN 0.392 nan 8.240 nan 0.000 0.502 194 V N 4.503 124.451 119.914 0.056 0.000 2.417 194 V HA 0.447 4.562 4.120 -0.008 0.000 0.291 194 V C 0.364 176.509 176.094 0.084 0.000 1.024 194 V CA -0.715 61.592 62.300 0.013 0.000 0.861 194 V CB 1.803 33.580 31.823 -0.077 0.000 0.985 194 V HN 0.877 nan 8.190 nan 0.000 0.436 195 T N 4.499 119.082 114.554 0.049 0.000 2.797 195 T HA 0.624 4.970 4.350 -0.008 0.000 0.279 195 T C -0.435 174.284 174.700 0.032 0.000 0.991 195 T CA -0.387 61.754 62.100 0.068 0.000 0.979 195 T CB 1.671 70.557 68.868 0.031 0.000 0.943 195 T HN 0.349 nan 8.240 nan 0.000 0.444 196 V N 4.931 124.871 119.914 0.044 0.000 2.495 196 V HA 0.513 4.628 4.120 -0.008 0.000 0.298 196 V C -0.518 175.601 176.094 0.041 0.000 1.031 196 V CA -0.931 61.388 62.300 0.032 0.000 0.871 196 V CB 1.634 33.477 31.823 0.032 0.000 0.988 196 V HN 0.673 nan 8.190 nan 0.000 0.432 197 L N 3.911 125.148 121.223 0.024 0.000 2.334 197 L HA 0.757 5.092 4.340 -0.008 0.000 0.276 197 L C -0.653 176.213 176.870 -0.007 0.000 1.014 197 L CA -0.149 54.695 54.840 0.007 0.000 0.815 197 L CB 1.934 43.986 42.059 -0.013 0.000 1.268 197 L HN 0.678 nan 8.230 nan 0.000 0.428 198 D N 1.031 121.414 120.400 -0.029 0.000 2.622 198 D HA 0.274 4.910 4.640 -0.008 0.000 0.255 198 D C 0.409 176.632 176.300 -0.128 0.000 1.246 198 D CA -0.444 53.530 54.000 -0.044 0.000 0.795 198 D CB 2.507 43.316 40.800 0.015 0.000 1.369 198 D HN 0.488 nan 8.370 nan 0.000 0.425 199 I N -0.853 119.639 120.570 -0.131 0.000 3.419 199 I HA 0.248 4.413 4.170 -0.008 0.000 0.286 199 I C 0.590 176.762 176.117 0.092 0.000 1.268 199 I CA -0.019 61.183 61.300 -0.163 0.000 1.414 199 I CB -0.015 37.910 38.000 -0.126 0.000 1.074 199 I HN -0.029 nan 8.210 nan 0.000 0.457 200 N N 2.390 121.135 118.700 0.076 0.000 2.500 200 N HA 0.301 5.036 4.740 -0.008 0.000 0.236 200 N C 0.701 176.280 175.510 0.116 0.000 1.022 200 N CA -0.241 52.868 53.050 0.098 0.000 0.935 200 N CB 0.908 39.431 38.487 0.060 0.000 1.147 200 N HN 0.284 nan 8.380 nan 0.000 0.512 201 I N 1.258 121.916 120.570 0.148 0.000 2.567 201 I HA -0.192 3.973 4.170 -0.008 0.000 0.257 201 I C 1.110 177.277 176.117 0.083 0.000 1.184 201 I CA 0.653 62.032 61.300 0.132 0.000 1.451 201 I CB 0.051 38.117 38.000 0.109 0.000 1.089 201 I HN 0.409 nan 8.210 nan 0.000 0.441 202 D N 1.358 121.797 120.400 0.065 0.000 2.144 202 D HA -0.129 4.506 4.640 -0.008 0.000 0.200 202 D C 2.122 178.449 176.300 0.044 0.000 0.978 202 D CA 1.068 55.096 54.000 0.045 0.000 0.833 202 D CB -0.043 40.777 40.800 0.034 0.000 0.961 202 D HN 0.338 nan 8.370 nan 0.000 0.470 203 K N 0.298 120.729 120.400 0.050 0.000 2.147 203 K HA -0.041 4.274 4.320 -0.008 0.000 0.205 203 K C 2.263 178.906 176.600 0.072 0.000 1.049 203 K CA 0.530 56.847 56.287 0.051 0.000 0.936 203 K CB 0.016 32.547 32.500 0.051 0.000 0.722 203 K HN 0.156 nan 8.250 nan 0.000 0.446 204 L N 0.218 121.490 121.223 0.081 0.000 2.072 204 L HA -0.114 4.221 4.340 -0.008 0.000 0.205 204 L C 2.437 179.359 176.870 0.085 0.000 1.079 204 L CA 1.017 55.912 54.840 0.092 0.000 0.752 204 L CB -0.381 41.740 42.059 0.103 0.000 0.906 204 L HN 0.121 nan 8.230 nan 0.000 0.436 205 R N 0.016 120.558 120.500 0.069 0.000 2.091 205 R HA -0.207 4.128 4.340 -0.008 0.000 0.238 205 R C 2.345 178.678 176.300 0.054 0.000 1.136 205 R CA 1.572 57.705 56.100 0.055 0.000 0.959 205 R CB -0.348 29.975 30.300 0.039 0.000 0.856 205 R HN 0.466 nan 8.270 nan 0.000 0.437 206 Q N 0.422 120.250 119.800 0.047 0.000 2.061 206 Q HA -0.162 4.174 4.340 -0.008 0.000 0.204 206 Q C 2.244 178.296 176.000 0.086 0.000 0.984 206 Q CA 1.381 57.203 55.803 0.032 0.000 0.846 206 Q CB -0.125 28.610 28.738 -0.004 0.000 0.902 206 Q HN 0.348 nan 8.270 nan 0.000 0.421 207 L N 0.257 121.572 121.223 0.153 0.000 2.093 207 L HA -0.207 4.128 4.340 -0.008 0.000 0.208 207 L C 2.039 179.078 176.870 0.281 0.000 1.085 207 L CA 1.220 56.239 54.840 0.299 0.000 0.755 207 L CB -0.214 41.999 42.059 0.257 0.000 0.904 207 L HN 0.277 nan 8.230 nan 0.000 0.435 208 D N -0.360 120.133 120.400 0.156 0.000 2.144 208 D HA -0.180 4.455 4.640 -0.008 0.000 0.199 208 D C 2.100 178.456 176.300 0.093 0.000 0.984 208 D CA 1.271 55.339 54.000 0.114 0.000 0.834 208 D CB 0.210 41.055 40.800 0.074 0.000 0.955 208 D HN 0.285 nan 8.370 nan 0.000 0.465 209 A N 0.360 123.220 122.820 0.066 0.000 1.872 209 A HA -0.118 4.197 4.320 -0.008 0.000 0.214 209 A C 2.115 179.687 177.584 -0.021 0.000 1.187 209 A CA 1.294 53.343 52.037 0.020 0.000 0.614 209 A CB -0.581 18.420 19.000 0.002 0.000 0.826 209 A HN 0.264 nan 8.150 nan 0.000 0.442 210 E N -1.238 118.935 120.200 -0.046 0.000 2.110 210 E HA -0.156 4.189 4.350 -0.008 0.000 0.193 210 E C 0.549 176.823 176.600 -0.544 0.000 0.988 210 E CA 1.185 57.403 56.400 -0.304 0.000 0.804 210 E CB -0.182 29.293 29.700 -0.375 0.000 0.745 210 E HN 0.738 nan 8.360 nan 0.000 0.458 211 F N -0.954 119.017 119.950 0.036 0.000 2.668 211 F HA 0.219 4.741 4.527 -0.007 0.000 0.301 211 F C 0.353 176.146 175.800 -0.013 0.000 1.106 211 F CA -0.528 57.478 58.000 0.011 0.000 1.289 211 F CB 0.109 39.111 39.000 0.003 0.000 1.006 211 F HN -0.067 nan 8.300 nan 0.000 0.535 212 C N 1.095 120.448 119.300 0.089 0.000 4.268 212 C HA -0.078 4.377 4.460 -0.008 0.000 0.299 212 C C 1.862 176.879 174.990 0.044 0.000 1.429 212 C CA 0.225 59.273 59.018 0.049 0.000 2.018 212 C CB -2.288 25.470 27.740 0.031 0.000 1.277 212 C HN 1.105 nan 8.230 nan 0.000 0.767 213 G N -0.569 108.260 108.800 0.050 0.000 2.199 213 G HA2 -0.379 3.576 3.960 -0.008 0.000 0.254 213 G HA3 -0.379 3.576 3.960 -0.008 0.000 0.254 213 G C 0.897 175.714 174.900 -0.139 0.000 0.982 213 G CA 0.973 46.058 45.100 -0.025 0.000 0.632 213 G HN 0.762 nan 8.290 nan 0.000 0.529 214 R N 0.124 120.589 120.500 -0.058 0.000 2.081 214 R HA 0.154 4.489 4.340 -0.008 0.000 0.235 214 R C 1.133 177.266 176.300 -0.279 0.000 1.131 214 R CA 1.027 57.051 56.100 -0.126 0.000 0.960 214 R CB -0.180 30.126 30.300 0.011 0.000 0.856 214 R HN 0.482 nan 8.270 nan 0.000 0.436 215 I N 2.352 122.797 120.570 -0.209 0.000 2.352 215 I HA 0.066 4.231 4.170 -0.008 0.000 0.290 215 I C 0.091 176.080 176.117 -0.213 0.000 1.036 215 I CA -0.415 60.740 61.300 -0.243 0.000 1.336 215 I CB 0.971 38.767 38.000 -0.339 0.000 1.407 215 I HN 0.219 nan 8.210 nan 0.000 0.497 216 H N 4.445 123.506 119.070 -0.015 0.000 2.615 216 H HA 0.292 4.843 4.556 -0.008 0.000 0.363 216 H C 0.074 175.414 175.328 0.019 0.000 1.148 216 H CA -0.035 56.020 56.048 0.011 0.000 1.401 216 H CB 1.256 31.021 29.762 0.006 0.000 1.461 216 H HN 0.525 nan 8.280 nan 0.000 0.588 217 T N 0.919 115.564 114.554 0.152 0.000 2.886 217 T HA 0.585 4.930 4.350 -0.008 0.000 0.292 217 T C -0.160 174.611 174.700 0.118 0.000 1.012 217 T CA -1.247 60.921 62.100 0.113 0.000 0.982 217 T CB 2.146 71.074 68.868 0.099 0.000 1.018 217 T HN 0.426 nan 8.240 nan 0.000 0.451 218 R N 1.891 122.455 120.500 0.106 0.000 2.574 218 R HA 0.269 4.604 4.340 -0.008 0.000 0.288 218 R C -1.229 175.151 176.300 0.133 0.000 1.004 218 R CA -0.818 55.352 56.100 0.117 0.000 0.895 218 R CB 1.755 32.107 30.300 0.088 0.000 1.191 218 R HN 0.901 nan 8.270 nan 0.000 0.444 219 Y N 1.480 121.808 120.300 0.046 0.000 2.810 219 Y HA -0.105 4.441 4.550 -0.008 0.000 0.332 219 Y C 0.634 176.562 175.900 0.046 0.000 1.243 219 Y CA 1.009 59.133 58.100 0.041 0.000 1.537 219 Y CB 0.689 39.169 38.460 0.034 0.000 1.265 219 Y HN 0.495 nan 8.280 nan 0.000 0.572 220 S N 5.547 120.901 115.700 -0.576 0.000 2.642 220 S HA 0.285 4.750 4.470 -0.008 0.000 0.309 220 S C -0.621 173.750 174.600 -0.382 0.000 1.125 220 S CA -0.476 57.519 58.200 -0.342 0.000 1.055 220 S CB -0.930 62.117 63.200 -0.254 0.000 1.157 220 S HN 0.709 nan 8.310 nan 0.000 0.513 221 S N 3.498 119.115 115.700 -0.139 0.000 2.681 221 S HA 0.738 5.203 4.470 -0.008 0.000 0.299 221 S C 1.451 176.074 174.600 0.038 0.000 1.113 221 S CA -0.421 57.773 58.200 -0.011 0.000 1.013 221 S CB 1.357 64.635 63.200 0.130 0.000 1.076 221 S HN 0.678 nan 8.310 nan 0.000 0.534 222 A N 0.788 123.642 122.820 0.057 0.000 1.917 222 A HA -0.134 4.181 4.320 -0.008 0.000 0.219 222 A C 1.867 179.504 177.584 0.087 0.000 1.182 222 A CA 1.942 54.015 52.037 0.060 0.000 0.633 222 A CB -1.589 17.448 19.000 0.061 0.000 0.819 222 A HN 1.002 nan 8.150 nan 0.000 0.448 223 Y N 0.016 120.317 120.300 0.001 0.000 2.165 223 Y HA -0.230 4.316 4.550 -0.007 0.000 0.286 223 Y C 2.480 178.379 175.900 -0.002 0.000 1.155 223 Y CA 2.397 60.497 58.100 -0.000 0.000 1.164 223 Y CB -0.041 38.427 38.460 0.014 0.000 0.978 223 Y HN 0.438 nan 8.280 nan 0.000 0.513 224 E N 0.086 120.411 120.200 0.209 0.000 2.086 224 E HA -0.128 4.217 4.350 -0.008 0.000 0.190 224 E C 2.147 178.764 176.600 0.027 0.000 0.975 224 E CA 0.892 57.367 56.400 0.124 0.000 0.813 224 E CB -0.517 29.269 29.700 0.143 0.000 0.768 224 E HN 0.551 nan 8.360 nan 0.000 0.457 225 L N 1.066 122.299 121.223 0.016 0.000 2.013 225 L HA -0.274 4.062 4.340 -0.008 0.000 0.212 225 L C 2.352 179.199 176.870 -0.038 0.000 1.073 225 L CA 2.399 57.233 54.840 -0.009 0.000 0.753 225 L CB -0.445 41.612 42.059 -0.004 0.000 0.890 225 L HN 0.333 nan 8.230 nan 0.000 0.432 226 E N -1.137 119.026 120.200 -0.062 0.000 2.106 226 E HA -0.158 4.187 4.350 -0.008 0.000 0.192 226 E C 2.083 178.612 176.600 -0.119 0.000 0.984 226 E CA 1.118 57.459 56.400 -0.100 0.000 0.806 226 E CB -0.790 28.830 29.700 -0.135 0.000 0.750 226 E HN 0.486 nan 8.360 nan 0.000 0.458 227 G N 1.345 110.062 108.800 -0.139 0.000 2.446 227 G HA2 -0.275 3.680 3.960 -0.008 0.000 0.217 227 G HA3 -0.275 3.680 3.960 -0.008 0.000 0.217 227 G C 1.807 176.660 174.900 -0.078 0.000 1.168 227 G CA 1.216 46.241 45.100 -0.125 0.000 0.771 227 G HN 0.455 nan 8.290 nan 0.000 0.551 228 A N -0.120 122.666 122.820 -0.056 0.000 1.930 228 A HA 0.123 4.439 4.320 -0.008 0.000 0.217 228 A C 2.582 180.133 177.584 -0.054 0.000 1.175 228 A CA 1.768 53.778 52.037 -0.046 0.000 0.627 228 A CB -0.523 18.460 19.000 -0.028 0.000 0.815 228 A HN 0.264 nan 8.150 nan 0.000 0.443 229 V N 0.040 119.917 119.914 -0.061 0.000 2.453 229 V HA -0.206 3.910 4.120 -0.008 0.000 0.247 229 V C 2.358 178.412 176.094 -0.068 0.000 1.048 229 V CA 2.096 64.351 62.300 -0.074 0.000 1.049 229 V CB -0.556 31.216 31.823 -0.085 0.000 0.672 229 V HN 0.521 nan 8.190 nan 0.000 0.457 230 K N -0.101 120.262 120.400 -0.061 0.000 2.147 230 K HA -0.107 4.209 4.320 -0.008 0.000 0.205 230 K C 2.171 178.746 176.600 -0.041 0.000 1.049 230 K CA 1.130 57.391 56.287 -0.043 0.000 0.936 230 K CB -0.145 32.325 32.500 -0.050 0.000 0.722 230 K HN 0.406 nan 8.250 nan 0.000 0.446 231 R N 0.187 120.658 120.500 -0.049 0.000 2.297 231 R HA 0.144 4.479 4.340 -0.008 0.000 0.197 231 R C 0.423 176.695 176.300 -0.046 0.000 0.943 231 R CA -0.129 55.944 56.100 -0.045 0.000 1.038 231 R CB 0.375 30.645 30.300 -0.049 0.000 0.957 231 R HN 0.019 nan 8.270 nan 0.000 0.484 232 A N 1.060 123.849 122.820 -0.053 0.000 2.340 232 A HA 0.102 4.418 4.320 -0.008 0.000 0.268 232 A C 0.159 177.712 177.584 -0.052 0.000 1.100 232 A CA -0.443 51.561 52.037 -0.055 0.000 0.803 232 A CB 0.525 19.484 19.000 -0.068 0.000 1.043 232 A HN 0.049 nan 8.150 nan 0.000 0.488 233 D N -0.096 120.276 120.400 -0.047 0.000 2.277 233 D HA 0.098 4.733 4.640 -0.008 0.000 0.209 233 D C -0.205 176.066 176.300 -0.048 0.000 0.970 233 D CA 0.962 54.938 54.000 -0.041 0.000 0.874 233 D CB 0.322 41.103 40.800 -0.033 0.000 0.982 233 D HN 0.329 nan 8.370 nan 0.000 0.504 234 L N 0.933 122.123 121.223 -0.056 0.000 2.470 234 L HA 0.358 4.693 4.340 -0.008 0.000 0.268 234 L C -1.480 175.344 176.870 -0.077 0.000 0.964 234 L CA -0.705 54.096 54.840 -0.064 0.000 0.839 234 L CB 2.292 44.322 42.059 -0.047 0.000 1.276 234 L HN -0.359 nan 8.230 nan 0.000 0.403 235 V N 6.324 126.173 119.914 -0.109 0.000 2.495 235 V HA 0.542 4.657 4.120 -0.008 0.000 0.298 235 V C -0.096 175.993 176.094 -0.008 0.000 1.031 235 V CA -0.380 61.863 62.300 -0.095 0.000 0.871 235 V CB 1.730 33.421 31.823 -0.219 0.000 0.988 235 V HN 0.625 nan 8.190 nan 0.000 0.432 236 I N 3.871 124.468 120.570 0.046 0.000 2.382 236 I HA 0.502 4.668 4.170 -0.008 0.000 0.285 236 I C 0.763 176.945 176.117 0.109 0.000 1.007 236 I CA -0.303 61.040 61.300 0.071 0.000 1.142 236 I CB 1.722 39.720 38.000 -0.003 0.000 1.289 236 I HN 0.732 nan 8.210 nan 0.000 0.453 237 G N 4.404 113.276 108.800 0.121 0.000 2.327 237 G HA2 0.554 4.509 3.960 -0.008 0.000 0.302 237 G HA3 0.554 4.509 3.960 -0.008 0.000 0.302 237 G C 0.155 174.972 174.900 -0.138 0.000 1.113 237 G CA -0.215 44.840 45.100 -0.075 0.000 0.921 237 G HN 0.784 nan 8.290 nan 0.000 0.425 238 A N 2.599 125.375 122.820 -0.073 0.000 2.573 238 A HA 0.507 4.822 4.320 -0.008 0.000 0.269 238 A C 0.352 177.915 177.584 -0.035 0.000 0.901 238 A CA 0.027 52.033 52.037 -0.052 0.000 1.066 238 A CB -0.057 18.932 19.000 -0.018 0.000 1.221 238 A HN 1.467 nan 8.150 nan 0.000 0.483 239 V N -1.858 118.025 119.914 -0.052 0.000 2.863 239 V HA 0.832 4.948 4.120 -0.008 0.000 0.307 239 V C -0.177 175.900 176.094 -0.028 0.000 1.061 239 V CA -0.844 61.438 62.300 -0.030 0.000 1.024 239 V CB 1.696 33.500 31.823 -0.032 0.000 1.049 239 V HN 0.377 nan 8.190 nan 0.000 0.471 240 L N 3.160 124.378 121.223 -0.008 0.000 2.482 240 L HA 0.627 4.962 4.340 -0.008 0.000 0.263 240 L C -1.482 175.394 176.870 0.010 0.000 0.957 240 L CA -0.555 54.287 54.840 0.003 0.000 0.836 240 L CB 2.419 44.489 42.059 0.019 0.000 1.324 240 L HN 0.668 nan 8.230 nan 0.000 0.406 241 V N 4.691 124.612 119.914 0.011 0.000 2.350 241 V HA 0.341 4.456 4.120 -0.008 0.000 0.285 241 V C -2.161 173.948 176.094 0.024 0.000 1.014 241 V CA -1.748 60.561 62.300 0.015 0.000 0.831 241 V CB 1.548 33.376 31.823 0.008 0.000 1.000 241 V HN 0.643 nan 8.190 nan 0.000 0.433 242 P HA 0.129 nan 4.420 nan 0.000 0.258 242 P C 1.089 178.413 177.300 0.041 0.000 1.172 242 P CA 1.520 64.646 63.100 0.044 0.000 0.762 242 P CB 0.386 32.112 31.700 0.042 0.000 0.764 243 G N 2.140 110.974 108.800 0.056 0.000 2.184 243 G HA2 -0.179 3.776 3.960 -0.008 0.000 0.264 243 G HA3 -0.179 3.776 3.960 -0.008 0.000 0.264 243 G C 0.384 175.308 174.900 0.040 0.000 0.975 243 G CA 0.104 45.236 45.100 0.052 0.000 0.642 243 G HN 0.869 nan 8.290 nan 0.000 0.536 244 A N -0.095 122.744 122.820 0.032 0.000 2.311 244 A HA 0.779 5.094 4.320 -0.008 0.000 0.334 244 A C 0.495 178.091 177.584 0.021 0.000 1.139 244 A CA 0.194 52.242 52.037 0.018 0.000 0.830 244 A CB 0.720 19.723 19.000 0.006 0.000 1.234 244 A HN 1.060 nan 8.150 nan 0.000 0.483 245 K N 1.175 121.583 120.400 0.014 0.000 2.326 245 K HA 0.549 4.864 4.320 -0.008 0.000 0.275 245 K C 0.159 176.757 176.600 -0.002 0.000 1.018 245 K CA 0.102 56.394 56.287 0.008 0.000 0.962 245 K CB 0.765 33.270 32.500 0.008 0.000 0.953 245 K HN 0.713 nan 8.250 nan 0.000 0.475 246 A N 3.994 126.804 122.820 -0.016 0.000 2.498 246 A HA 0.230 4.546 4.320 -0.008 0.000 0.239 246 A C -1.920 175.655 177.584 -0.015 0.000 1.068 246 A CA -1.201 50.819 52.037 -0.028 0.000 0.766 246 A CB -0.517 18.444 19.000 -0.064 0.000 1.003 246 A HN 0.751 nan 8.150 nan 0.000 0.497 247 P HA 0.193 nan 4.420 nan 0.000 0.275 247 P C -0.999 176.310 177.300 0.015 0.000 1.228 247 P CA -0.359 62.744 63.100 0.005 0.000 0.786 247 P CB 0.644 32.348 31.700 0.006 0.000 0.927 248 K N 3.348 123.769 120.400 0.036 0.000 2.262 248 K HA 0.225 4.540 4.320 -0.008 0.000 0.288 248 K C 0.895 177.546 176.600 0.084 0.000 1.090 248 K CA -0.196 56.133 56.287 0.070 0.000 0.918 248 K CB 0.274 32.822 32.500 0.080 0.000 1.139 248 K HN 0.512 nan 8.250 nan 0.000 0.462 249 L N 1.188 122.477 121.223 0.110 0.000 2.470 249 L HA 0.121 4.456 4.340 -0.008 0.000 0.219 249 L C 0.334 177.279 176.870 0.125 0.000 1.071 249 L CA 0.162 55.062 54.840 0.100 0.000 0.850 249 L CB 0.570 42.679 42.059 0.084 0.000 1.040 249 L HN 0.095 nan 8.230 nan 0.000 0.475 250 V N 0.800 120.837 119.914 0.203 0.000 2.313 250 V HA 0.225 4.340 4.120 -0.008 0.000 0.278 250 V C 0.278 176.471 176.094 0.165 0.000 1.017 250 V CA -0.711 61.678 62.300 0.149 0.000 0.823 250 V CB 1.182 33.051 31.823 0.077 0.000 1.010 250 V HN 0.258 nan 8.190 nan 0.000 0.443 251 S N 3.327 119.094 115.700 0.113 0.000 2.584 251 S HA 0.238 4.703 4.470 -0.008 0.000 0.273 251 S C 1.010 175.696 174.600 0.144 0.000 1.311 251 S CA -0.580 57.693 58.200 0.122 0.000 1.034 251 S CB 0.920 64.169 63.200 0.082 0.000 0.939 251 S HN 0.585 nan 8.310 nan 0.000 0.513 252 N N 1.905 120.704 118.700 0.166 0.000 2.192 252 N HA -0.139 4.596 4.740 -0.008 0.000 0.188 252 N C 1.839 177.460 175.510 0.186 0.000 1.013 252 N CA 1.513 54.687 53.050 0.207 0.000 0.863 252 N CB -0.771 37.827 38.487 0.185 0.000 0.990 252 N HN 0.762 nan 8.380 nan 0.000 0.430 253 S N 0.173 115.946 115.700 0.122 0.000 2.382 253 S HA 0.007 4.472 4.470 -0.008 0.000 0.228 253 S C 1.821 176.485 174.600 0.107 0.000 1.027 253 S CA 0.474 58.724 58.200 0.082 0.000 0.991 253 S CB -0.168 63.076 63.200 0.072 0.000 0.823 253 S HN 0.332 nan 8.310 nan 0.000 0.469 254 L N 1.259 122.530 121.223 0.080 0.000 2.072 254 L HA -0.020 4.315 4.340 -0.008 0.000 0.205 254 L C 2.324 179.238 176.870 0.073 0.000 1.079 254 L CA 1.329 56.203 54.840 0.056 0.000 0.752 254 L CB -0.535 41.528 42.059 0.008 0.000 0.906 254 L HN 0.246 nan 8.230 nan 0.000 0.436 255 V N 0.617 120.574 119.914 0.073 0.000 2.380 255 V HA -0.328 3.788 4.120 -0.008 0.000 0.251 255 V C 2.802 178.890 176.094 -0.010 0.000 1.063 255 V CA 1.707 64.057 62.300 0.084 0.000 1.055 255 V CB -1.140 30.819 31.823 0.226 0.000 0.657 255 V HN 0.591 nan 8.190 nan 0.000 0.455 256 A N -1.020 121.676 122.820 -0.208 0.000 2.131 256 A HA -0.241 4.074 4.320 -0.008 0.000 0.220 256 A C 1.828 179.199 177.584 -0.356 0.000 1.158 256 A CA 1.890 53.616 52.037 -0.518 0.000 0.665 256 A CB -0.722 17.800 19.000 -0.797 0.000 0.795 256 A HN 0.742 nan 8.150 nan 0.000 0.460 257 H N -1.598 117.388 119.070 -0.141 0.000 2.551 257 H HA 0.341 4.893 4.556 -0.007 0.000 0.271 257 H C 0.647 175.930 175.328 -0.075 0.000 0.984 257 H CA -0.048 55.941 56.048 -0.098 0.000 1.164 257 H CB -0.022 29.687 29.762 -0.088 0.000 1.437 257 H HN 0.423 nan 8.280 nan 0.000 0.550 258 M N 0.625 120.231 119.600 0.010 0.000 2.202 258 M HA 0.120 4.596 4.480 -0.008 0.000 0.316 258 M C 0.266 176.555 176.300 -0.018 0.000 1.138 258 M CA -0.124 55.173 55.300 -0.006 0.000 1.151 258 M CB 0.796 33.387 32.600 -0.014 0.000 1.422 258 M HN -0.007 nan 8.290 nan 0.000 0.471 259 K N 1.686 122.074 120.400 -0.020 0.000 2.448 259 K HA 0.120 4.435 4.320 -0.008 0.000 0.278 259 K C -2.375 174.216 176.600 -0.014 0.000 1.009 259 K CA -1.030 55.245 56.287 -0.020 0.000 0.995 259 K CB -0.320 32.166 32.500 -0.022 0.000 0.917 259 K HN 0.224 nan 8.250 nan 0.000 0.481 260 P HA -0.036 nan 4.420 nan 0.000 0.265 260 P C 0.457 177.756 177.300 -0.002 0.000 1.193 260 P CA 0.720 63.817 63.100 -0.004 0.000 0.765 260 P CB 0.694 32.390 31.700 -0.007 0.000 0.823 261 G N 1.613 110.417 108.800 0.007 0.000 2.159 261 G HA2 -0.153 3.802 3.960 -0.008 0.000 0.256 261 G HA3 -0.153 3.802 3.960 -0.008 0.000 0.256 261 G C 0.450 175.354 174.900 0.006 0.000 0.977 261 G CA -0.055 45.051 45.100 0.010 0.000 0.652 261 G HN 0.838 nan 8.290 nan 0.000 0.531 262 A N -0.720 122.100 122.820 -0.002 0.000 2.425 262 A HA 0.682 4.998 4.320 -0.008 0.000 0.242 262 A C 0.433 178.005 177.584 -0.019 0.000 1.077 262 A CA 0.545 52.570 52.037 -0.019 0.000 0.781 262 A CB 1.021 19.999 19.000 -0.036 0.000 1.020 262 A HN 1.196 nan 8.150 nan 0.000 0.494 263 V N 2.881 122.769 119.914 -0.043 0.000 2.495 263 V HA 0.393 4.508 4.120 -0.008 0.000 0.298 263 V C -0.502 175.509 176.094 -0.139 0.000 1.031 263 V CA -0.477 61.792 62.300 -0.050 0.000 0.871 263 V CB 1.453 33.273 31.823 -0.005 0.000 0.988 263 V HN 0.679 nan 8.190 nan 0.000 0.432 264 L N 5.504 126.589 121.223 -0.231 0.000 2.342 264 L HA 0.556 4.891 4.340 -0.008 0.000 0.276 264 L C -0.577 176.206 176.870 -0.144 0.000 0.997 264 L CA -0.568 54.033 54.840 -0.397 0.000 0.838 264 L CB 1.738 43.137 42.059 -1.099 0.000 1.224 264 L HN 0.344 nan 8.230 nan 0.000 0.416 265 V N 2.269 122.194 119.914 0.019 0.000 2.350 265 V HA 0.201 4.317 4.120 -0.008 0.000 0.276 265 V C 0.008 176.173 176.094 0.119 0.000 1.028 265 V CA -0.409 61.930 62.300 0.066 0.000 0.860 265 V CB 1.751 33.529 31.823 -0.074 0.000 0.990 265 V HN 0.581 nan 8.190 nan 0.000 0.453 266 D N 4.567 124.982 120.400 0.025 0.000 2.479 266 D HA 0.338 4.973 4.640 -0.008 0.000 0.218 266 D C 1.078 177.258 176.300 -0.199 0.000 1.131 266 D CA -0.190 53.597 54.000 -0.355 0.000 0.916 266 D CB 0.908 41.388 40.800 -0.532 0.000 1.022 266 D HN 0.474 nan 8.370 nan 0.000 0.515 267 I N 1.746 122.219 120.570 -0.162 0.000 2.361 267 I HA -0.205 3.960 4.170 -0.008 0.000 0.251 267 I C 2.113 178.138 176.117 -0.153 0.000 1.133 267 I CA 0.681 61.912 61.300 -0.114 0.000 1.413 267 I CB -0.066 37.887 38.000 -0.079 0.000 1.073 267 I HN 0.335 nan 8.210 nan 0.000 0.424 268 A N 0.581 123.276 122.820 -0.208 0.000 2.255 268 A HA -0.057 4.258 4.320 -0.008 0.000 0.206 268 A C 2.080 179.552 177.584 -0.186 0.000 1.193 268 A CA 0.395 52.320 52.037 -0.186 0.000 0.794 268 A CB -0.678 18.209 19.000 -0.189 0.000 0.794 268 A HN 0.371 nan 8.150 nan 0.000 0.481 269 I N 1.485 121.942 120.570 -0.187 0.000 2.315 269 I HA -0.269 3.897 4.170 -0.008 0.000 0.251 269 I C 1.984 178.002 176.117 -0.165 0.000 1.125 269 I CA 2.155 63.369 61.300 -0.143 0.000 1.392 269 I CB -0.289 37.652 38.000 -0.098 0.000 1.065 269 I HN 0.577 nan 8.210 nan 0.000 0.424 270 D N -0.537 119.717 120.400 -0.243 0.000 2.218 270 D HA -0.230 4.405 4.640 -0.008 0.000 0.204 270 D C 1.374 177.466 176.300 -0.347 0.000 0.976 270 D CA 1.134 54.877 54.000 -0.428 0.000 0.853 270 D CB -0.599 39.766 40.800 -0.725 0.000 0.939 270 D HN 0.425 nan 8.370 nan 0.000 0.481 271 Q N -0.500 119.192 119.800 -0.179 0.000 2.204 271 Q HA 0.342 4.678 4.340 -0.008 0.000 0.209 271 Q C 1.034 177.005 176.000 -0.048 0.000 0.861 271 Q CA 0.448 56.215 55.803 -0.059 0.000 0.971 271 Q CB 0.952 29.681 28.738 -0.016 0.000 1.095 271 Q HN 0.566 nan 8.270 nan 0.000 0.486 272 G N -0.218 108.542 108.800 -0.067 0.000 2.201 272 G HA2 -0.128 3.827 3.960 -0.008 0.000 0.212 272 G HA3 -0.128 3.827 3.960 -0.008 0.000 0.212 272 G C 0.428 175.302 174.900 -0.043 0.000 0.994 272 G CA 0.047 45.124 45.100 -0.039 0.000 0.644 272 G HN 0.808 nan 8.290 nan 0.000 0.508 273 G N -1.811 106.934 108.800 -0.092 0.000 2.777 273 G HA2 0.205 4.160 3.960 -0.008 0.000 0.686 273 G HA3 0.205 4.160 3.960 -0.008 0.000 0.686 273 G C 1.062 175.870 174.900 -0.154 0.000 1.177 273 G CA 0.646 45.658 45.100 -0.145 0.000 0.775 273 G HN 2.060 nan 8.290 nan 0.000 0.613 274 C N 0.700 119.807 119.300 -0.320 0.000 2.906 274 C HA 0.704 5.159 4.460 -0.008 0.000 0.274 274 C C 0.937 175.901 174.990 -0.044 0.000 1.257 274 C CA -0.947 57.947 59.018 -0.207 0.000 1.695 274 C CB -1.711 25.901 27.740 -0.213 0.000 1.958 274 C HN 0.548 nan 8.230 nan 0.000 0.619 275 F N 1.484 121.462 119.950 0.048 0.000 2.450 275 F HA 0.382 4.904 4.527 -0.008 0.000 0.332 275 F C 1.671 177.583 175.800 0.186 0.000 1.093 275 F CA -0.763 57.303 58.000 0.110 0.000 1.003 275 F CB 1.005 40.063 39.000 0.096 0.000 1.151 275 F HN 0.112 nan 8.300 nan 0.000 0.474 276 E N 2.286 122.710 120.200 0.373 0.000 2.118 276 E HA -0.154 4.191 4.350 -0.008 0.000 0.195 276 E C 2.025 178.781 176.600 0.259 0.000 0.992 276 E CA 1.444 57.992 56.400 0.246 0.000 0.804 276 E CB -0.144 29.666 29.700 0.182 0.000 0.741 276 E HN 0.940 nan 8.360 nan 0.000 0.458 277 G N 0.120 109.143 108.800 0.371 0.000 2.920 277 G HA2 -0.015 3.940 3.960 -0.008 0.000 0.208 277 G HA3 -0.015 3.940 3.960 -0.008 0.000 0.208 277 G C 0.300 175.440 174.900 0.400 0.000 1.159 277 G CA -0.078 45.152 45.100 0.216 0.000 0.784 277 G HN 0.076 nan 8.290 nan 0.000 0.535 278 S N 0.435 116.496 115.700 0.601 0.000 2.533 278 S HA 0.427 4.893 4.470 -0.008 0.000 0.282 278 S C 0.340 175.128 174.600 0.313 0.000 1.304 278 S CA -0.151 58.393 58.200 0.573 0.000 1.063 278 S CB 0.658 64.062 63.200 0.339 0.000 0.881 278 S HN 0.732 nan 8.310 nan 0.000 0.493 279 R N 2.111 122.796 120.500 0.307 0.000 2.725 279 R HA 0.587 4.922 4.340 -0.008 0.000 0.277 279 R C -3.418 172.923 176.300 0.068 0.000 0.987 279 R CA -2.344 53.791 56.100 0.060 0.000 0.901 279 R CB 0.472 30.685 30.300 -0.145 0.000 1.207 279 R HN 0.221 nan 8.270 nan 0.000 0.463 280 P HA -0.027 nan 4.420 nan 0.000 0.263 280 P C -0.479 176.806 177.300 -0.026 0.000 1.195 280 P CA 0.241 63.330 63.100 -0.018 0.000 0.762 280 P CB 0.945 32.621 31.700 -0.039 0.000 0.799 281 T N 0.048 114.583 114.554 -0.033 0.000 2.807 281 T HA 0.655 5.000 4.350 -0.008 0.000 0.277 281 T C -0.316 174.311 174.700 -0.122 0.000 1.006 281 T CA -0.636 61.434 62.100 -0.050 0.000 1.006 281 T CB 1.419 70.283 68.868 -0.007 0.000 1.274 281 T HN 0.240 nan 8.240 nan 0.000 0.569 282 T N -0.338 114.147 114.554 -0.115 0.000 2.900 282 T HA 0.422 4.767 4.350 -0.008 0.000 0.295 282 T C 0.038 174.669 174.700 -0.115 0.000 1.044 282 T CA -0.542 61.503 62.100 -0.091 0.000 0.995 282 T CB 1.356 70.225 68.868 0.002 0.000 1.072 282 T HN 0.643 nan 8.240 nan 0.000 0.473 283 Y N 0.944 121.209 120.300 -0.058 0.000 2.315 283 Y HA -0.198 4.347 4.550 -0.008 0.000 0.288 283 Y C 2.246 178.108 175.900 -0.063 0.000 1.154 283 Y CA 1.071 59.152 58.100 -0.032 0.000 1.229 283 Y CB 0.255 38.733 38.460 0.030 0.000 0.980 283 Y HN 0.636 nan 8.280 nan 0.000 0.540 284 D N -1.212 119.197 120.400 0.015 0.000 2.117 284 D HA -0.109 4.526 4.640 -0.008 0.000 0.198 284 D C 0.069 176.077 176.300 -0.487 0.000 0.982 284 D CA 1.580 55.437 54.000 -0.238 0.000 0.828 284 D CB -0.178 40.436 40.800 -0.310 0.000 0.967 284 D HN 0.436 nan 8.370 nan 0.000 0.464 285 H N -1.228 117.872 119.070 0.049 0.000 2.488 285 H HA 0.185 4.738 4.556 -0.006 0.000 0.237 285 H C -1.779 173.543 175.328 -0.010 0.000 1.395 285 H CA -1.064 55.008 56.048 0.039 0.000 1.491 285 H CB 1.764 31.544 29.762 0.031 0.000 1.567 285 H HN -0.005 nan 8.280 nan 0.000 0.508 286 P HA -0.052 nan 4.420 nan 0.000 0.235 286 P C 0.402 177.561 177.300 -0.235 0.000 1.177 286 P CA 0.667 63.608 63.100 -0.264 0.000 0.785 286 P CB 0.668 32.125 31.700 -0.405 0.000 0.885 287 T N -1.765 112.795 114.554 0.009 0.000 2.916 287 T HA 0.688 5.033 4.350 -0.008 0.000 0.292 287 T C -0.670 174.159 174.700 0.214 0.000 1.055 287 T CA -0.801 61.324 62.100 0.042 0.000 1.009 287 T CB 1.867 70.745 68.868 0.018 0.000 1.118 287 T HN 0.056 nan 8.240 nan 0.000 0.497 288 F N -1.169 118.812 119.950 0.051 0.000 2.686 288 F HA 0.866 5.388 4.527 -0.009 0.000 0.311 288 F C -0.682 175.120 175.800 0.003 0.000 1.128 288 F CA -1.869 56.138 58.000 0.010 0.000 0.946 288 F CB 0.836 39.814 39.000 -0.036 0.000 1.336 288 F HN 0.876 nan 8.300 nan 0.000 0.457 289 A N 1.437 124.308 122.820 0.084 0.000 2.363 289 A HA 0.639 4.954 4.320 -0.008 0.000 0.270 289 A C -0.688 176.828 177.584 -0.112 0.000 1.121 289 A CA -0.149 51.869 52.037 -0.032 0.000 0.800 289 A CB 0.797 19.802 19.000 0.010 0.000 1.052 289 A HN 1.887 nan 8.150 nan 0.000 0.493 290 V N 4.361 124.123 119.914 -0.254 0.000 2.483 290 V HA 0.577 4.692 4.120 -0.008 0.000 0.297 290 V C 0.548 176.577 176.094 -0.109 0.000 1.027 290 V CA -0.314 61.793 62.300 -0.321 0.000 0.855 290 V CB 0.313 31.725 31.823 -0.686 0.000 0.995 290 V HN 1.143 nan 8.190 nan 0.000 0.424 291 H N 3.604 122.630 119.070 -0.074 0.000 1.452 291 H HA -0.217 4.334 4.556 -0.008 0.000 0.090 291 H C 0.164 175.473 175.328 -0.031 0.000 0.988 291 H CA 2.165 58.187 56.048 -0.044 0.000 1.901 291 H CB -0.829 28.910 29.762 -0.039 0.000 2.257 291 H HN 0.876 nan 8.280 nan 0.000 0.961 292 D N 2.020 122.496 120.400 0.127 0.000 2.388 292 D HA 0.120 4.755 4.640 -0.008 0.000 0.221 292 D C 0.850 177.178 176.300 0.047 0.000 1.133 292 D CA 0.726 54.759 54.000 0.056 0.000 0.831 292 D CB 0.305 41.124 40.800 0.031 0.000 0.962 292 D HN 0.442 nan 8.370 nan 0.000 0.502 293 T N -1.922 112.671 114.554 0.065 0.000 2.919 293 T HA 0.631 4.977 4.350 -0.008 0.000 0.282 293 T C -0.495 174.249 174.700 0.073 0.000 1.020 293 T CA -0.885 61.259 62.100 0.074 0.000 0.994 293 T CB 2.269 71.210 68.868 0.121 0.000 1.180 293 T HN -0.102 nan 8.240 nan 0.000 0.566 294 L N 0.977 122.254 121.223 0.090 0.000 2.376 294 L HA 0.678 5.013 4.340 -0.008 0.000 0.275 294 L C -1.674 175.261 176.870 0.109 0.000 0.987 294 L CA -0.805 54.070 54.840 0.057 0.000 0.828 294 L CB 1.153 43.243 42.059 0.053 0.000 1.249 294 L HN 0.657 nan 8.230 nan 0.000 0.409 295 F N 4.211 123.907 119.950 -0.425 0.000 2.399 295 F HA 0.393 4.917 4.527 -0.004 0.000 0.334 295 F C -0.595 175.027 175.800 -0.297 0.000 1.097 295 F CA -0.376 57.366 58.000 -0.430 0.000 1.076 295 F CB 1.212 39.711 39.000 -0.835 0.000 1.162 295 F HN 0.387 nan 8.300 nan 0.000 0.495 296 Y N 2.173 122.401 120.300 -0.120 0.000 2.326 296 Y HA 0.464 5.009 4.550 -0.008 0.000 0.329 296 Y C -0.894 174.982 175.900 -0.040 0.000 0.973 296 Y CA -0.767 57.264 58.100 -0.116 0.000 1.162 296 Y CB 1.190 39.531 38.460 -0.198 0.000 1.147 296 Y HN 0.572 nan 8.280 nan 0.000 0.456 297 C N 6.640 125.898 119.300 -0.070 0.000 3.359 297 C HA 0.371 4.826 4.460 -0.008 0.000 0.194 297 C C -0.619 174.292 174.990 -0.130 0.000 1.659 297 C CA -0.938 58.086 59.018 0.010 0.000 1.338 297 C CB -1.128 26.719 27.740 0.178 0.000 2.109 297 C HN 0.599 nan 8.230 nan 0.000 0.518 298 V N 2.012 121.778 119.914 -0.246 0.000 2.432 298 V HA 0.400 4.515 4.120 -0.008 0.000 0.271 298 V C 1.178 177.164 176.094 -0.180 0.000 1.046 298 V CA 0.554 62.661 62.300 -0.322 0.000 0.945 298 V CB 1.369 32.822 31.823 -0.617 0.000 0.992 298 V HN 0.727 nan 8.190 nan 0.000 0.471 299 A N 4.446 127.171 122.820 -0.158 0.000 2.251 299 A HA 0.090 4.405 4.320 -0.008 0.000 0.209 299 A C 1.025 178.537 177.584 -0.121 0.000 1.187 299 A CA 0.391 52.339 52.037 -0.148 0.000 0.823 299 A CB -0.256 18.655 19.000 -0.149 0.000 0.846 299 A HN 0.863 nan 8.150 nan 0.000 0.486 300 N N -0.618 118.039 118.700 -0.071 0.000 2.644 300 N HA 0.211 4.946 4.740 -0.008 0.000 0.313 300 N C 0.439 176.022 175.510 0.123 0.000 1.863 300 N CA -0.372 52.689 53.050 0.019 0.000 0.918 300 N CB -0.271 38.259 38.487 0.072 0.000 1.320 300 N HN 0.269 nan 8.380 nan 0.000 0.490 301 M N 0.115 119.756 119.600 0.069 0.000 2.082 301 M HA -0.085 4.390 4.480 -0.008 0.000 0.258 301 M C -0.796 175.686 176.300 0.302 0.000 1.069 301 M CA 2.199 57.612 55.300 0.189 0.000 1.102 301 M CB -1.335 31.330 32.600 0.108 0.000 1.336 301 M HN 0.128 nan 8.290 nan 0.000 0.404 302 P HA -0.006 nan 4.420 nan 0.000 0.234 302 P C 0.761 178.163 177.300 0.172 0.000 1.167 302 P CA 1.167 64.357 63.100 0.150 0.000 0.763 302 P CB -0.243 31.517 31.700 0.101 0.000 0.835 303 A N 0.532 123.490 122.820 0.230 0.000 2.024 303 A HA -0.189 4.127 4.320 -0.008 0.000 0.220 303 A C 2.236 179.937 177.584 0.195 0.000 1.164 303 A CA 2.149 54.326 52.037 0.233 0.000 0.643 303 A CB -1.423 17.737 19.000 0.267 0.000 0.806 303 A HN 0.365 nan 8.150 nan 0.000 0.451 304 S N -0.713 115.014 115.700 0.044 0.000 2.562 304 S HA 0.142 4.607 4.470 -0.008 0.000 0.221 304 S C 0.629 175.171 174.600 -0.096 0.000 0.975 304 S CA 0.641 58.736 58.200 -0.177 0.000 0.918 304 S CB -0.419 62.468 63.200 -0.522 0.000 0.772 304 S HN 1.043 nan 8.310 nan 0.000 0.531 305 V N -1.751 118.164 119.914 0.001 0.000 2.572 305 V HA 0.504 4.619 4.120 -0.008 0.000 0.274 305 V C -2.079 174.040 176.094 0.042 0.000 1.075 305 V CA -1.590 60.711 62.300 0.001 0.000 1.237 305 V CB 0.617 32.452 31.823 0.020 0.000 1.517 305 V HN 0.058 nan 8.190 nan 0.000 0.616 306 P HA -0.068 nan 4.420 nan 0.000 0.221 306 P C 1.337 178.702 177.300 0.109 0.000 1.150 306 P CA 1.175 64.327 63.100 0.088 0.000 0.800 306 P CB 0.420 32.187 31.700 0.110 0.000 0.787 307 K N -0.657 119.797 120.400 0.091 0.000 2.211 307 K HA -0.034 4.281 4.320 -0.008 0.000 0.203 307 K C 1.934 178.652 176.600 0.196 0.000 1.050 307 K CA 1.467 57.846 56.287 0.154 0.000 0.945 307 K CB -0.353 32.182 32.500 0.059 0.000 0.732 307 K HN 0.175 nan 8.250 nan 0.000 0.451 308 T N 0.048 114.679 114.554 0.128 0.000 2.866 308 T HA -0.085 4.260 4.350 -0.008 0.000 0.250 308 T C 2.114 176.913 174.700 0.164 0.000 1.033 308 T CA 1.442 63.617 62.100 0.126 0.000 1.145 308 T CB -0.055 68.857 68.868 0.074 0.000 0.866 308 T HN 0.301 nan 8.240 nan 0.000 0.434 309 S N 1.086 116.864 115.700 0.130 0.000 2.425 309 S HA -0.057 4.408 4.470 -0.008 0.000 0.225 309 S C 2.147 176.801 174.600 0.090 0.000 1.024 309 S CA 0.988 59.255 58.200 0.112 0.000 0.951 309 S CB -0.979 62.285 63.200 0.106 0.000 0.796 309 S HN 0.340 nan 8.310 nan 0.000 0.498 310 T N 1.399 115.986 114.554 0.055 0.000 2.720 310 T HA -0.068 4.277 4.350 -0.008 0.000 0.268 310 T C 1.330 175.920 174.700 -0.182 0.000 1.037 310 T CA 1.826 63.875 62.100 -0.086 0.000 1.144 310 T CB -0.539 68.209 68.868 -0.201 0.000 0.864 310 T HN 0.565 nan 8.240 nan 0.000 0.444 311 Y N 1.142 121.468 120.300 0.042 0.000 2.220 311 Y HA 0.136 4.681 4.550 -0.008 0.000 0.291 311 Y C 2.685 178.602 175.900 0.030 0.000 1.129 311 Y CA 0.535 58.654 58.100 0.032 0.000 1.161 311 Y CB -0.745 37.729 38.460 0.023 0.000 0.997 311 Y HN 0.177 nan 8.280 nan 0.000 0.522 312 A N -0.147 122.776 122.820 0.172 0.000 1.902 312 A HA -0.186 4.129 4.320 -0.008 0.000 0.217 312 A C 2.170 179.793 177.584 0.065 0.000 1.181 312 A CA 1.741 53.846 52.037 0.112 0.000 0.623 312 A CB -1.015 18.047 19.000 0.102 0.000 0.818 312 A HN 0.428 nan 8.150 nan 0.000 0.443 313 L N 0.321 121.567 121.223 0.038 0.000 2.005 313 L HA -0.103 4.232 4.340 -0.008 0.000 0.207 313 L C 2.732 179.551 176.870 -0.086 0.000 1.072 313 L CA 2.971 57.795 54.840 -0.027 0.000 0.744 313 L CB -0.951 41.100 42.059 -0.014 0.000 0.895 313 L HN 0.538 nan 8.230 nan 0.000 0.433 314 T N -3.499 111.019 114.554 -0.060 0.000 2.951 314 T HA -0.083 4.262 4.350 -0.008 0.000 0.268 314 T C 1.770 176.471 174.700 0.002 0.000 1.073 314 T CA 0.993 63.059 62.100 -0.056 0.000 1.134 314 T CB -0.664 68.168 68.868 -0.060 0.000 0.884 314 T HN 0.293 nan 8.240 nan 0.000 0.479 315 N N 2.337 121.061 118.700 0.041 0.000 2.149 315 N HA 0.026 4.761 4.740 -0.008 0.000 0.188 315 N C 2.082 177.622 175.510 0.049 0.000 1.019 315 N CA 1.570 54.657 53.050 0.061 0.000 0.857 315 N CB -0.654 37.881 38.487 0.080 0.000 0.997 315 N HN 0.660 nan 8.380 nan 0.000 0.426 316 A N 0.090 122.926 122.820 0.028 0.000 1.878 316 A HA -0.046 4.270 4.320 -0.008 0.000 0.213 316 A C 2.327 179.960 177.584 0.082 0.000 1.192 316 A CA 1.824 53.888 52.037 0.046 0.000 0.619 316 A CB -0.926 18.077 19.000 0.004 0.000 0.837 316 A HN 0.461 nan 8.150 nan 0.000 0.446 317 T N -3.523 111.002 114.554 -0.049 0.000 2.985 317 T HA -0.065 4.280 4.350 -0.008 0.000 0.266 317 T C 1.776 176.575 174.700 0.165 0.000 1.076 317 T CA 1.553 63.627 62.100 -0.043 0.000 1.135 317 T CB -0.295 68.298 68.868 -0.458 0.000 0.890 317 T HN 0.098 nan 8.240 nan 0.000 0.480 318 M N 2.735 122.390 119.600 0.092 0.000 2.108 318 M HA 0.107 4.583 4.480 -0.008 0.000 0.261 318 M C -1.182 175.180 176.300 0.103 0.000 1.066 318 M CA 0.813 56.171 55.300 0.097 0.000 1.107 318 M CB -1.244 31.393 32.600 0.062 0.000 1.356 318 M HN 0.169 nan 8.290 nan 0.000 0.406 319 P HA -0.144 nan 4.420 nan 0.000 0.218 319 P C 0.884 178.146 177.300 -0.064 0.000 1.148 319 P CA 1.491 64.565 63.100 -0.044 0.000 0.822 319 P CB -0.284 31.320 31.700 -0.160 0.000 0.784 320 Y N -1.422 118.949 120.300 0.118 0.000 2.337 320 Y HA -0.097 4.448 4.550 -0.008 0.000 0.293 320 Y C 2.371 178.344 175.900 0.123 0.000 1.123 320 Y CA 0.539 58.723 58.100 0.140 0.000 1.201 320 Y CB -1.132 37.497 38.460 0.281 0.000 1.011 320 Y HN -0.263 nan 8.280 nan 0.000 0.545 321 V N 0.291 120.427 119.914 0.370 0.000 2.295 321 V HA -0.313 3.802 4.120 -0.008 0.000 0.246 321 V C 2.217 178.357 176.094 0.076 0.000 1.049 321 V CA 1.795 64.248 62.300 0.256 0.000 1.024 321 V CB -0.756 31.207 31.823 0.233 0.000 0.648 321 V HN 0.389 nan 8.190 nan 0.000 0.447 322 L N -0.486 120.774 121.223 0.061 0.000 2.042 322 L HA -0.169 4.167 4.340 -0.008 0.000 0.210 322 L C 2.730 179.602 176.870 0.002 0.000 1.076 322 L CA 1.420 56.269 54.840 0.014 0.000 0.749 322 L CB -0.712 41.367 42.059 0.033 0.000 0.893 322 L HN 0.301 nan 8.230 nan 0.000 0.432 323 E N 0.243 120.464 120.200 0.035 0.000 2.077 323 E HA -0.166 4.179 4.350 -0.008 0.000 0.193 323 E C 2.366 178.998 176.600 0.053 0.000 0.989 323 E CA 1.120 57.573 56.400 0.088 0.000 0.800 323 E CB -0.292 29.453 29.700 0.074 0.000 0.746 323 E HN 0.479 nan 8.360 nan 0.000 0.452 324 L N 0.331 121.545 121.223 -0.016 0.000 2.027 324 L HA -0.151 4.184 4.340 -0.008 0.000 0.206 324 L C 2.513 179.326 176.870 -0.096 0.000 1.074 324 L CA 1.225 56.029 54.840 -0.060 0.000 0.745 324 L CB -0.487 41.487 42.059 -0.143 0.000 0.898 324 L HN 0.063 nan 8.230 nan 0.000 0.433 325 A N -0.274 122.437 122.820 -0.182 0.000 1.877 325 A HA -0.225 4.090 4.320 -0.008 0.000 0.216 325 A C 1.929 179.326 177.584 -0.313 0.000 1.186 325 A CA 1.966 53.762 52.037 -0.403 0.000 0.620 325 A CB -0.523 18.021 19.000 -0.761 0.000 0.822 325 A HN 0.338 nan 8.150 nan 0.000 0.443 326 D N -1.271 119.011 120.400 -0.196 0.000 2.144 326 D HA -0.085 4.550 4.640 -0.008 0.000 0.200 326 D C 1.370 177.393 176.300 -0.461 0.000 0.978 326 D CA 1.301 55.147 54.000 -0.256 0.000 0.833 326 D CB -0.166 40.329 40.800 -0.509 0.000 0.961 326 D HN 0.657 nan 8.370 nan 0.000 0.470 327 H N -1.599 117.469 119.070 -0.004 0.000 3.241 327 H HA 0.403 4.955 4.556 -0.008 0.000 0.260 327 H C 1.211 176.489 175.328 -0.084 0.000 1.084 327 H CA 0.670 56.694 56.048 -0.039 0.000 1.203 327 H CB 1.217 30.950 29.762 -0.049 0.000 1.524 327 H HN 0.103 nan 8.280 nan 0.000 0.521 328 G N 1.433 110.236 108.800 0.006 0.000 2.746 328 G HA2 -0.238 3.717 3.960 -0.008 0.000 0.685 328 G HA3 -0.238 3.717 3.960 -0.008 0.000 0.685 328 G C 0.893 175.757 174.900 -0.060 0.000 1.350 328 G CA -0.125 44.952 45.100 -0.037 0.000 0.837 328 G HN 0.415 nan 8.290 nan 0.000 0.564 329 W N 1.005 122.252 121.300 -0.089 0.000 2.358 329 W HA -0.068 4.587 4.660 -0.007 0.000 0.303 329 W C 1.939 178.391 176.519 -0.112 0.000 1.208 329 W CA 1.574 58.846 57.345 -0.122 0.000 1.274 329 W CB -0.640 28.735 29.460 -0.143 0.000 1.138 329 W HN 0.784 nan 8.180 nan 0.000 0.515 330 R N 1.625 121.369 120.500 -1.259 0.000 2.062 330 R HA -0.106 4.229 4.340 -0.008 0.000 0.231 330 R C 2.612 178.596 176.300 -0.527 0.000 1.136 330 R CA 2.144 57.470 56.100 -1.290 0.000 0.948 330 R CB -0.779 28.527 30.300 -1.657 0.000 0.845 330 R HN 0.183 nan 8.270 nan 0.000 0.430 331 A N 0.783 123.362 122.820 -0.402 0.000 1.902 331 A HA -0.100 4.215 4.320 -0.008 0.000 0.217 331 A C 2.337 179.837 177.584 -0.140 0.000 1.181 331 A CA 1.744 53.646 52.037 -0.224 0.000 0.623 331 A CB -0.662 18.243 19.000 -0.158 0.000 0.818 331 A HN 0.546 nan 8.150 nan 0.000 0.443 332 A N -1.105 121.662 122.820 -0.088 0.000 1.898 332 A HA -0.147 4.168 4.320 -0.008 0.000 0.216 332 A C 2.295 179.875 177.584 -0.007 0.000 1.181 332 A CA 1.645 53.669 52.037 -0.022 0.000 0.620 332 A CB -1.199 17.813 19.000 0.019 0.000 0.819 332 A HN 0.594 nan 8.150 nan 0.000 0.442 333 C N -1.448 117.851 119.300 -0.002 0.000 2.440 333 C HA -0.004 4.451 4.460 -0.008 0.000 0.278 333 C C 2.808 177.807 174.990 0.014 0.000 1.295 333 C CA 1.031 60.073 59.018 0.040 0.000 1.738 333 C CB -1.305 26.502 27.740 0.111 0.000 1.987 333 C HN 0.642 nan 8.230 nan 0.000 0.492 334 R N 0.943 121.420 120.500 -0.038 0.000 2.083 334 R HA -0.126 4.209 4.340 -0.008 0.000 0.237 334 R C 2.370 178.670 176.300 -0.000 0.000 1.137 334 R CA 1.878 57.965 56.100 -0.021 0.000 0.951 334 R CB -0.379 29.880 30.300 -0.069 0.000 0.851 334 R HN 0.424 nan 8.270 nan 0.000 0.434 335 S N -0.081 115.602 115.700 -0.028 0.000 2.428 335 S HA -0.046 4.419 4.470 -0.008 0.000 0.230 335 S C 0.486 175.085 174.600 -0.003 0.000 1.014 335 S CA 0.649 58.830 58.200 -0.032 0.000 0.957 335 S CB -0.048 63.104 63.200 -0.079 0.000 0.784 335 S HN 0.225 nan 8.310 nan 0.000 0.499 336 N N 0.341 119.055 118.700 0.023 0.000 2.617 336 N HA 0.329 5.064 4.740 -0.008 0.000 0.263 336 N C -2.606 172.953 175.510 0.081 0.000 1.074 336 N CA -2.137 50.949 53.050 0.060 0.000 0.841 336 N CB 1.532 40.074 38.487 0.092 0.000 1.221 336 N HN -0.181 nan 8.380 nan 0.000 0.529 337 P HA -0.134 nan 4.420 nan 0.000 0.217 337 P C 0.902 178.254 177.300 0.088 0.000 1.148 337 P CA 1.300 64.443 63.100 0.071 0.000 0.828 337 P CB 0.376 32.111 31.700 0.059 0.000 0.783 338 A N -0.575 122.314 122.820 0.115 0.000 1.858 338 A HA -0.176 4.139 4.320 -0.008 0.000 0.216 338 A C 2.259 179.912 177.584 0.116 0.000 1.190 338 A CA 1.308 53.423 52.037 0.130 0.000 0.617 338 A CB -1.621 17.493 19.000 0.190 0.000 0.827 338 A HN 0.128 nan 8.150 nan 0.000 0.443 339 L N -0.646 120.680 121.223 0.172 0.000 2.042 339 L HA -0.240 4.096 4.340 -0.008 0.000 0.210 339 L C 2.974 179.886 176.870 0.070 0.000 1.076 339 L CA 1.481 56.388 54.840 0.111 0.000 0.749 339 L CB -0.509 41.653 42.059 0.172 0.000 0.893 339 L HN 0.467 nan 8.230 nan 0.000 0.432 340 A N -0.317 122.554 122.820 0.084 0.000 1.978 340 A HA -0.255 4.060 4.320 -0.008 0.000 0.220 340 A C 2.170 179.799 177.584 0.074 0.000 1.170 340 A CA 1.748 53.834 52.037 0.082 0.000 0.636 340 A CB -0.385 18.664 19.000 0.082 0.000 0.810 340 A HN 0.418 nan 8.150 nan 0.000 0.448 341 K N -0.874 119.567 120.400 0.069 0.000 2.362 341 K HA -0.052 4.264 4.320 -0.008 0.000 0.200 341 K C 1.876 178.510 176.600 0.057 0.000 1.046 341 K CA 0.713 57.039 56.287 0.065 0.000 0.952 341 K CB -0.237 32.299 32.500 0.060 0.000 0.753 341 K HN 0.489 nan 8.250 nan 0.000 0.466 342 G N 1.156 109.987 108.800 0.052 0.000 2.511 342 G HA2 -0.068 3.888 3.960 -0.008 0.000 0.217 342 G HA3 -0.068 3.888 3.960 -0.008 0.000 0.217 342 G C 0.568 175.490 174.900 0.035 0.000 1.133 342 G CA -0.214 44.917 45.100 0.051 0.000 0.792 342 G HN 0.105 nan 8.290 nan 0.000 0.539 343 L N 1.550 122.791 121.223 0.029 0.000 2.640 343 L HA 0.007 4.342 4.340 -0.008 0.000 0.280 343 L C 1.186 178.058 176.870 0.003 0.000 1.229 343 L CA -0.102 54.736 54.840 -0.003 0.000 0.919 343 L CB 1.077 43.145 42.059 0.015 0.000 1.168 343 L HN 0.123 nan 8.230 nan 0.000 0.496 344 S N -0.327 115.355 115.700 -0.030 0.000 2.931 344 S HA 0.116 4.581 4.470 -0.008 0.000 0.251 344 S C 0.248 174.838 174.600 -0.018 0.000 1.078 344 S CA 0.341 58.537 58.200 -0.007 0.000 0.835 344 S CB 0.968 64.161 63.200 -0.011 0.000 0.798 344 S HN 0.816 nan 8.310 nan 0.000 0.495 345 T N -0.144 114.374 114.554 -0.059 0.000 2.909 345 T HA 0.712 5.058 4.350 -0.008 0.000 0.299 345 T C -1.454 173.196 174.700 -0.083 0.000 1.073 345 T CA -0.509 61.556 62.100 -0.059 0.000 0.999 345 T CB 2.227 71.060 68.868 -0.059 0.000 1.098 345 T HN 0.250 nan 8.240 nan 0.000 0.477 346 H N 0.551 119.506 119.070 -0.191 0.000 3.083 346 H HA 0.356 4.907 4.556 -0.008 0.000 0.339 346 H C -0.420 174.842 175.328 -0.109 0.000 1.020 346 H CA -0.287 55.618 56.048 -0.239 0.000 1.360 346 H CB 1.030 30.570 29.762 -0.370 0.000 1.811 346 H HN 0.972 nan 8.280 nan 0.000 0.493 347 E N 3.674 123.587 120.200 -0.480 0.000 2.328 347 E HA -0.265 4.080 4.350 -0.008 0.000 0.233 347 E C 0.816 177.330 176.600 -0.143 0.000 1.219 347 E CA 0.967 57.185 56.400 -0.302 0.000 0.717 347 E CB -1.374 28.089 29.700 -0.395 0.000 1.210 347 E HN 1.179 nan 8.360 nan 0.000 0.381 348 G N -1.546 107.191 108.800 -0.106 0.000 2.176 348 G HA2 -0.263 3.692 3.960 -0.008 0.000 0.253 348 G HA3 -0.263 3.692 3.960 -0.008 0.000 0.253 348 G C 0.230 175.099 174.900 -0.051 0.000 0.979 348 G CA 0.149 45.208 45.100 -0.069 0.000 0.641 348 G HN 0.966 nan 8.290 nan 0.000 0.530 349 A N 0.371 123.161 122.820 -0.049 0.000 2.290 349 A HA 0.750 5.066 4.320 -0.008 0.000 0.310 349 A C 0.254 177.826 177.584 -0.020 0.000 1.202 349 A CA -0.458 51.560 52.037 -0.032 0.000 0.837 349 A CB 0.937 19.924 19.000 -0.021 0.000 1.139 349 A HN 0.910 nan 8.150 nan 0.000 0.509 350 L N 4.108 125.330 121.223 -0.001 0.000 2.278 350 L HA 0.299 4.634 4.340 -0.008 0.000 0.287 350 L C -0.011 176.907 176.870 0.079 0.000 1.072 350 L CA -0.270 54.596 54.840 0.043 0.000 0.819 350 L CB 0.825 42.929 42.059 0.074 0.000 1.176 350 L HN 0.839 nan 8.230 nan 0.000 0.435 351 L N 3.263 124.538 121.223 0.087 0.000 2.640 351 L HA 0.156 4.492 4.340 -0.008 0.000 0.230 351 L C 0.812 177.867 176.870 0.308 0.000 1.123 351 L CA 0.149 55.060 54.840 0.119 0.000 0.900 351 L CB 0.310 42.396 42.059 0.045 0.000 1.146 351 L HN 0.516 nan 8.230 nan 0.000 0.484 352 S N -0.056 115.816 115.700 0.287 0.000 2.438 352 S HA 0.160 4.625 4.470 -0.008 0.000 0.316 352 S C 0.892 175.544 174.600 0.086 0.000 1.084 352 S CA -0.603 57.714 58.200 0.195 0.000 1.107 352 S CB 1.617 64.871 63.200 0.090 0.000 0.981 352 S HN 0.294 nan 8.310 nan 0.000 0.466 353 E N 4.078 124.129 120.200 -0.248 0.000 2.047 353 E HA -0.128 4.218 4.350 -0.008 0.000 0.191 353 E C 1.900 178.297 176.600 -0.340 0.000 0.987 353 E CA 0.944 56.865 56.400 -0.798 0.000 0.799 353 E CB 0.049 29.082 29.700 -1.112 0.000 0.752 353 E HN 0.721 nan 8.360 nan 0.000 0.449 354 R N -0.183 120.207 120.500 -0.184 0.000 2.081 354 R HA -0.131 4.204 4.340 -0.008 0.000 0.235 354 R C 2.407 178.675 176.300 -0.054 0.000 1.131 354 R CA 1.376 57.418 56.100 -0.097 0.000 0.960 354 R CB -0.228 30.042 30.300 -0.051 0.000 0.856 354 R HN 0.089 nan 8.270 nan 0.000 0.436 355 V N 0.694 120.593 119.914 -0.025 0.000 2.261 355 V HA -0.272 3.844 4.120 -0.008 0.000 0.246 355 V C 2.371 178.470 176.094 0.008 0.000 1.047 355 V CA 1.982 64.286 62.300 0.006 0.000 1.015 355 V CB -0.832 31.009 31.823 0.029 0.000 0.642 355 V HN 0.472 nan 8.190 nan 0.000 0.446 356 A N 0.858 123.687 122.820 0.015 0.000 1.873 356 A HA -0.309 4.006 4.320 -0.008 0.000 0.218 356 A C 2.475 180.062 177.584 0.005 0.000 1.193 356 A CA 3.123 55.185 52.037 0.042 0.000 0.629 356 A CB -1.184 17.882 19.000 0.110 0.000 0.826 356 A HN 0.663 nan 8.150 nan 0.000 0.447 357 T N -3.711 110.817 114.554 -0.043 0.000 3.055 357 T HA -0.029 4.317 4.350 -0.008 0.000 0.265 357 T C 1.218 175.906 174.700 -0.019 0.000 1.111 357 T CA 1.316 63.394 62.100 -0.036 0.000 1.118 357 T CB -0.207 68.620 68.868 -0.068 0.000 0.909 357 T HN 0.301 nan 8.240 nan 0.000 0.501 358 D N 0.976 121.366 120.400 -0.016 0.000 2.234 358 D HA 0.154 4.789 4.640 -0.008 0.000 0.205 358 D C 1.778 178.080 176.300 0.003 0.000 0.962 358 D CA 0.565 54.562 54.000 -0.005 0.000 0.855 358 D CB 0.043 40.843 40.800 -0.001 0.000 0.951 358 D HN 0.395 nan 8.370 nan 0.000 0.500 359 L N -0.884 120.344 121.223 0.007 0.000 2.590 359 L HA 0.227 4.563 4.340 -0.008 0.000 0.227 359 L C 0.896 177.773 176.870 0.011 0.000 1.099 359 L CA 0.219 55.065 54.840 0.010 0.000 0.872 359 L CB 0.232 42.299 42.059 0.013 0.000 1.088 359 L HN 0.029 nan 8.230 nan 0.000 0.479 360 G N 1.689 110.496 108.800 0.012 0.000 2.324 360 G HA2 -0.208 3.748 3.960 -0.008 0.000 0.292 360 G HA3 -0.208 3.748 3.960 -0.008 0.000 0.292 360 G C -0.416 174.497 174.900 0.020 0.000 1.079 360 G CA 0.105 45.214 45.100 0.015 0.000 1.026 360 G HN 0.110 nan 8.290 nan 0.000 0.506 361 V N 1.510 121.442 119.914 0.031 0.000 2.823 361 V HA 0.675 4.790 4.120 -0.008 0.000 0.312 361 V C -1.679 174.455 176.094 0.066 0.000 1.072 361 V CA -1.575 60.747 62.300 0.038 0.000 0.937 361 V CB 2.442 34.285 31.823 0.032 0.000 1.013 361 V HN 0.322 nan 8.190 nan 0.000 0.430 362 P HA 0.170 nan 4.420 nan 0.000 0.268 362 P C -1.070 176.317 177.300 0.146 0.000 1.205 362 P CA 0.059 63.214 63.100 0.091 0.000 0.771 362 P CB 0.525 32.254 31.700 0.049 0.000 0.858 363 F N 1.946 121.900 119.950 0.006 0.000 2.443 363 F HA 0.464 4.987 4.527 -0.008 0.000 0.335 363 F C -0.557 175.251 175.800 0.014 0.000 1.104 363 F CA -0.226 57.779 58.000 0.009 0.000 1.013 363 F CB 1.614 40.621 39.000 0.011 0.000 1.136 363 F HN 0.133 nan 8.300 nan 0.000 0.470 364 T N 4.433 118.547 114.554 -0.733 0.000 2.812 364 T HA 0.197 4.542 4.350 -0.008 0.000 0.282 364 T C -0.799 173.277 174.700 -1.039 0.000 0.990 364 T CA -0.574 61.102 62.100 -0.708 0.000 0.960 364 T CB 1.289 69.987 68.868 -0.283 0.000 0.948 364 T HN 0.563 nan 8.240 nan 0.000 0.438 365 E N 3.973 123.671 120.200 -0.836 0.000 2.480 365 E HA 0.077 4.422 4.350 -0.008 0.000 0.258 365 E C -1.497 174.997 176.600 -0.177 0.000 0.984 365 E CA -1.405 54.722 56.400 -0.454 0.000 0.930 365 E CB 0.694 30.290 29.700 -0.173 0.000 0.936 365 E HN 0.277 nan 8.360 nan 0.000 0.466 366 P HA -0.217 nan 4.420 nan 0.000 0.216 366 P C 0.730 178.055 177.300 0.042 0.000 1.150 366 P CA 1.469 64.590 63.100 0.034 0.000 0.837 366 P CB 0.175 31.930 31.700 0.092 0.000 0.786 367 A N 0.236 123.079 122.820 0.039 0.000 2.024 367 A HA -0.205 4.110 4.320 -0.008 0.000 0.220 367 A C 2.384 179.979 177.584 0.017 0.000 1.164 367 A CA 2.201 54.259 52.037 0.035 0.000 0.643 367 A CB -1.604 17.418 19.000 0.037 0.000 0.806 367 A HN 0.361 nan 8.150 nan 0.000 0.451 368 S N -0.460 115.240 115.700 -0.000 0.000 2.428 368 S HA -0.062 4.403 4.470 -0.008 0.000 0.230 368 S C 1.483 176.104 174.600 0.037 0.000 1.014 368 S CA 1.361 59.560 58.200 -0.002 0.000 0.957 368 S CB -0.544 62.638 63.200 -0.030 0.000 0.784 368 S HN 0.430 nan 8.310 nan 0.000 0.499 369 V N 0.814 120.768 119.914 0.066 0.000 3.506 369 V HA 0.306 4.421 4.120 -0.008 0.000 0.263 369 V C 1.864 178.022 176.094 0.108 0.000 1.203 369 V CA 0.534 62.916 62.300 0.136 0.000 1.133 369 V CB -0.710 31.229 31.823 0.193 0.000 0.802 369 V HN 0.440 nan 8.190 nan 0.000 0.459 370 L N 0.424 121.676 121.223 0.050 0.000 2.616 370 L HA 0.482 4.817 4.340 -0.008 0.000 0.229 370 L C 1.433 178.257 176.870 -0.077 0.000 1.110 370 L CA 0.022 54.841 54.840 -0.034 0.000 0.884 370 L CB -0.155 41.906 42.059 0.003 0.000 1.115 370 L HN 0.251 nan 8.230 nan 0.000 0.481 371 A N -0.233 122.562 122.820 -0.041 0.000 2.540 371 A HA 0.114 4.429 4.320 -0.008 0.000 0.239 371 A C -0.275 177.228 177.584 -0.135 0.000 1.061 371 A CA 0.033 52.033 52.037 -0.061 0.000 0.758 371 A CB -0.228 18.716 19.000 -0.094 0.000 0.991 371 A HN 0.268 nan 8.150 nan 0.000 0.502 372 H N 0.809 119.806 119.070 -0.123 0.000 2.603 372 H HA 0.441 4.992 4.556 -0.008 0.000 0.370 372 H C 0.505 175.705 175.328 -0.214 0.000 1.225 372 H CA 0.697 56.697 56.048 -0.080 0.000 1.410 372 H CB 0.480 30.215 29.762 -0.046 0.000 1.495 372 H HN 0.769 nan 8.280 nan 0.000 0.602 373 H N 0.000 119.128 119.070 0.097 0.000 2.539 373 H HA 0.000 4.551 4.556 -0.008 0.000 0.296 373 H CA 0.000 56.075 56.048 0.046 0.000 1.023 373 H CB 0.000 29.766 29.762 0.007 0.000 1.292 373 H HN 0.000 nan 8.280 nan 0.000 0.496