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 1ldy_1_D DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEEKKP FSIEEVEVAP PKAHEVRIKM VATGICRSDD DATA SEQUENCE HVVSGTLVTP LPVIAGHEAA GIVESIGEGV TTVRPGDKVI PLFTPQCGKC DATA SEQUENCE RVCKHPEGNF CLKNDLSMPR GTMQDGTSRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDEISVAKI DAASPLEKVC LIGCGFSTGY GSAVKVAKVT QGSTCAVFGL DATA SEQUENCE GGVGLSVIMG CKAAGAARII GVDINKDKFA KAKEVGATEC VNPQDYKKPI DATA SEQUENCE QEVLTEMSNG GVDFSFEVIG RLDTMVTALS CCQEAYGVSV IVGVPPDSQN DATA SEQUENCE LSMNPMLLLS GRTWKGAIFG GFKSKDSVPK LVADFMAKKF ALDPLITHVL DATA SEQUENCE PFEKINEGFD LLRSGESIRT ILTF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.585 174.600 -0.026 0.000 1.055 1 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 1 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 2 T N 1.002 115.534 114.554 -0.037 0.000 3.040 2 T HA 0.687 5.036 4.350 -0.001 0.000 0.250 2 T C 0.793 175.452 174.700 -0.068 0.000 1.058 2 T CA 0.645 62.703 62.100 -0.070 0.000 0.988 2 T CB 0.197 68.989 68.868 -0.128 0.000 0.993 2 T HN 0.895 nan 8.240 nan 0.000 0.519 3 A N 1.030 123.823 122.820 -0.045 0.000 2.587 3 A HA 0.465 4.784 4.320 -0.001 0.000 0.235 3 A C 1.838 179.398 177.584 -0.041 0.000 1.044 3 A CA 0.494 52.507 52.037 -0.039 0.000 0.754 3 A CB -1.149 17.836 19.000 -0.026 0.000 0.968 3 A HN 1.494 nan 8.150 nan 0.000 0.509 4 G N 1.624 110.398 108.800 -0.044 0.000 2.220 4 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.269 4 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.269 4 G C 0.281 175.154 174.900 -0.044 0.000 0.977 4 G CA 1.043 46.118 45.100 -0.041 0.000 0.634 4 G HN 0.912 nan 8.290 nan 0.000 0.539 5 K N -0.012 120.355 120.400 -0.055 0.000 2.221 5 K HA 0.642 4.961 4.320 -0.001 0.000 0.243 5 K C 0.151 176.707 176.600 -0.073 0.000 0.968 5 K CA -1.014 55.239 56.287 -0.056 0.000 0.846 5 K CB 2.700 35.167 32.500 -0.055 0.000 1.141 5 K HN 0.001 nan 8.250 nan 0.000 0.434 6 V N 3.012 122.891 119.914 -0.059 0.000 2.599 6 V HA 0.037 4.156 4.120 -0.001 0.000 0.300 6 V C 0.384 176.429 176.094 -0.082 0.000 1.034 6 V CA 0.332 62.597 62.300 -0.058 0.000 1.115 6 V CB -0.021 31.784 31.823 -0.031 0.000 0.934 6 V HN 0.521 nan 8.190 nan 0.000 0.485 7 I N 5.517 126.020 120.570 -0.112 0.000 2.412 7 I HA 0.421 4.590 4.170 -0.001 0.000 0.296 7 I C 0.154 176.229 176.117 -0.070 0.000 0.987 7 I CA -0.637 60.564 61.300 -0.165 0.000 1.180 7 I CB 1.597 39.366 38.000 -0.385 0.000 1.340 7 I HN 0.499 nan 8.210 nan 0.000 0.455 8 K N 5.410 125.788 120.400 -0.037 0.000 2.213 8 K HA 0.644 4.964 4.320 -0.001 0.000 0.270 8 K C -1.032 175.606 176.600 0.064 0.000 1.002 8 K CA -0.424 55.882 56.287 0.032 0.000 0.868 8 K CB 1.353 33.874 32.500 0.035 0.000 1.093 8 K HN 0.792 nan 8.250 nan 0.000 0.454 9 C N -0.001 119.374 119.300 0.124 0.000 3.314 9 C HA 0.541 5.000 4.460 -0.001 0.000 0.344 9 C C -1.369 173.739 174.990 0.195 0.000 1.461 9 C CA -1.461 57.669 59.018 0.187 0.000 1.249 9 C CB 1.108 29.030 27.740 0.304 0.000 1.632 9 C HN 0.494 nan 8.230 nan 0.000 0.452 10 K N 0.954 121.494 120.400 0.232 0.000 2.118 10 K HA 0.833 5.152 4.320 -0.001 0.000 0.267 10 K C -0.093 176.704 176.600 0.327 0.000 0.991 10 K CA 0.305 56.752 56.287 0.268 0.000 0.916 10 K CB 1.561 34.251 32.500 0.316 0.000 1.041 10 K HN 1.259 nan 8.250 nan 0.000 0.455 11 A N 0.558 123.567 122.820 0.315 0.000 2.594 11 A HA 0.669 4.988 4.320 -0.001 0.000 0.295 11 A C -1.438 176.320 177.584 0.291 0.000 1.071 11 A CA -0.699 51.533 52.037 0.325 0.000 0.685 11 A CB 1.527 20.567 19.000 0.066 0.000 1.285 11 A HN 0.571 nan 8.150 nan 0.000 0.405 12 A N 1.104 124.135 122.820 0.351 0.000 2.316 12 A HA 0.579 4.898 4.320 -0.001 0.000 0.311 12 A C -0.285 177.366 177.584 0.113 0.000 1.339 12 A CA -0.246 51.862 52.037 0.119 0.000 0.960 12 A CB -0.364 18.576 19.000 -0.101 0.000 1.152 12 A HN 1.220 nan 8.150 nan 0.000 0.547 13 V N 3.613 123.529 119.914 0.004 0.000 2.481 13 V HA 0.296 4.415 4.120 -0.001 0.000 0.286 13 V C -0.133 175.823 176.094 -0.230 0.000 1.042 13 V CA -0.508 61.640 62.300 -0.253 0.000 0.928 13 V CB 1.396 32.819 31.823 -0.667 0.000 0.986 13 V HN 0.768 nan 8.190 nan 0.000 0.462 14 L N 4.572 125.643 121.223 -0.253 0.000 2.264 14 L HA 0.427 4.766 4.340 -0.001 0.000 0.287 14 L C -0.032 176.653 176.870 -0.309 0.000 1.039 14 L CA 0.258 54.921 54.840 -0.295 0.000 0.829 14 L CB 0.726 42.603 42.059 -0.305 0.000 1.211 14 L HN 0.731 nan 8.230 nan 0.000 0.427 15 W N 2.291 123.540 121.300 -0.085 0.000 2.576 15 W HA 0.221 4.881 4.660 -0.001 0.000 0.275 15 W C 0.687 177.170 176.519 -0.060 0.000 1.241 15 W CA -0.037 57.279 57.345 -0.048 0.000 1.328 15 W CB 0.410 29.848 29.460 -0.037 0.000 1.092 15 W HN 0.407 nan 8.180 nan 0.000 0.586 16 E N -0.565 119.702 120.200 0.112 0.000 2.408 16 E HA 0.153 4.502 4.350 -0.001 0.000 0.275 16 E C -0.965 175.600 176.600 -0.058 0.000 0.935 16 E CA -0.800 55.620 56.400 0.034 0.000 0.775 16 E CB 2.261 31.984 29.700 0.040 0.000 1.277 16 E HN -0.174 nan 8.360 nan 0.000 0.455 17 E N 1.003 121.172 120.200 -0.053 0.000 2.422 17 E HA -0.027 4.322 4.350 -0.001 0.000 0.260 17 E C -0.611 175.935 176.600 -0.090 0.000 1.108 17 E CA 0.494 56.845 56.400 -0.082 0.000 0.943 17 E CB 0.331 30.001 29.700 -0.050 0.000 0.961 17 E HN 0.348 nan 8.360 nan 0.000 0.443 18 K N 0.436 120.772 120.400 -0.107 0.000 3.071 18 K HA -0.214 4.105 4.320 -0.001 0.000 0.262 18 K C -0.723 175.810 176.600 -0.111 0.000 0.977 18 K CA 0.672 56.901 56.287 -0.096 0.000 0.721 18 K CB -0.730 31.739 32.500 -0.052 0.000 1.293 18 K HN 0.167 nan 8.250 nan 0.000 0.475 19 K N -0.234 120.065 120.400 -0.169 0.000 2.385 19 K HA 0.466 4.785 4.320 -0.001 0.000 0.248 19 K C -2.596 173.843 176.600 -0.269 0.000 0.955 19 K CA -2.564 53.629 56.287 -0.156 0.000 0.816 19 K CB 1.322 33.760 32.500 -0.104 0.000 1.250 19 K HN -0.245 nan 8.250 nan 0.000 0.434 20 P HA 0.177 nan 4.420 nan 0.000 0.270 20 P C -0.300 176.855 177.300 -0.242 0.000 1.223 20 P CA -0.181 62.804 63.100 -0.193 0.000 0.785 20 P CB 0.262 31.922 31.700 -0.068 0.000 0.923 21 F N -0.174 119.661 119.950 -0.192 0.000 2.450 21 F HA 0.194 4.720 4.527 -0.001 0.000 0.339 21 F C 1.499 177.244 175.800 -0.093 0.000 1.146 21 F CA 0.658 58.551 58.000 -0.178 0.000 1.267 21 F CB 0.418 39.252 39.000 -0.277 0.000 1.178 21 F HN 0.096 nan 8.300 nan 0.000 0.585 22 S N 4.119 119.913 115.700 0.157 0.000 2.498 22 S HA 0.444 4.914 4.470 -0.001 0.000 0.324 22 S C -0.534 174.137 174.600 0.118 0.000 1.071 22 S CA -0.848 57.451 58.200 0.164 0.000 1.113 22 S CB -0.190 63.219 63.200 0.348 0.000 0.976 22 S HN 0.374 nan 8.310 nan 0.000 0.462 23 I N 6.322 126.917 120.570 0.043 0.000 2.494 23 I HA 0.218 4.387 4.170 -0.001 0.000 0.289 23 I C 0.690 176.857 176.117 0.083 0.000 1.106 23 I CA 0.498 61.801 61.300 0.005 0.000 1.369 23 I CB -0.658 37.288 38.000 -0.091 0.000 1.410 23 I HN 0.767 nan 8.210 nan 0.000 0.523 24 E N 4.836 125.111 120.200 0.124 0.000 2.456 24 E HA 0.451 4.800 4.350 -0.001 0.000 0.276 24 E C -1.099 175.589 176.600 0.146 0.000 0.981 24 E CA -1.013 55.474 56.400 0.145 0.000 0.814 24 E CB 1.654 31.475 29.700 0.202 0.000 1.382 24 E HN 0.424 nan 8.360 nan 0.000 0.459 25 E N 1.215 121.498 120.200 0.138 0.000 2.259 25 E HA 0.320 4.669 4.350 -0.001 0.000 0.281 25 E C -0.578 176.102 176.600 0.133 0.000 1.037 25 E CA -0.689 55.789 56.400 0.129 0.000 0.854 25 E CB 1.223 30.988 29.700 0.107 0.000 1.051 25 E HN 0.434 nan 8.360 nan 0.000 0.409 26 V N 0.949 120.943 119.914 0.133 0.000 3.001 26 V HA 0.578 4.697 4.120 -0.001 0.000 0.314 26 V C -0.741 175.437 176.094 0.140 0.000 1.099 26 V CA -0.932 61.451 62.300 0.139 0.000 0.989 26 V CB 1.936 33.838 31.823 0.132 0.000 1.040 26 V HN 0.702 nan 8.190 nan 0.000 0.434 27 E N 1.496 121.783 120.200 0.144 0.000 2.129 27 E HA 0.589 4.938 4.350 -0.001 0.000 0.268 27 E C -1.420 175.257 176.600 0.128 0.000 0.900 27 E CA -0.682 55.781 56.400 0.104 0.000 0.755 27 E CB 2.294 32.038 29.700 0.072 0.000 1.117 27 E HN 0.636 nan 8.360 nan 0.000 0.410 28 V N 2.869 122.830 119.914 0.080 0.000 2.328 28 V HA 0.349 4.468 4.120 -0.001 0.000 0.278 28 V C 0.458 176.512 176.094 -0.066 0.000 1.021 28 V CA -0.739 61.566 62.300 0.008 0.000 0.838 28 V CB 0.944 32.794 31.823 0.045 0.000 0.999 28 V HN 0.780 nan 8.190 nan 0.000 0.447 29 A N 8.635 131.399 122.820 -0.092 0.000 2.466 29 A HA 0.538 4.857 4.320 -0.001 0.000 0.238 29 A C -1.979 175.554 177.584 -0.085 0.000 1.074 29 A CA -0.836 51.156 52.037 -0.075 0.000 0.774 29 A CB -0.190 18.772 19.000 -0.063 0.000 1.015 29 A HN 0.649 nan 8.150 nan 0.000 0.498 30 P HA 0.231 nan 4.420 nan 0.000 0.274 30 P C -2.713 174.551 177.300 -0.060 0.000 1.231 30 P CA -1.349 61.712 63.100 -0.065 0.000 0.790 30 P CB -0.295 31.372 31.700 -0.055 0.000 0.951 31 P HA 0.120 nan 4.420 nan 0.000 0.267 31 P C 0.114 177.384 177.300 -0.051 0.000 1.205 31 P CA 0.482 63.552 63.100 -0.050 0.000 0.765 31 P CB 0.656 32.331 31.700 -0.042 0.000 0.828 32 K N 1.548 121.919 120.400 -0.047 0.000 2.646 32 K HA 0.568 4.887 4.320 -0.001 0.000 0.270 32 K C 0.398 176.965 176.600 -0.054 0.000 1.026 32 K CA -0.880 55.380 56.287 -0.044 0.000 1.043 32 K CB 0.410 32.891 32.500 -0.033 0.000 1.383 32 K HN 0.452 nan 8.250 nan 0.000 0.513 33 A N 1.309 124.098 122.820 -0.052 0.000 2.540 33 A HA -0.019 4.300 4.320 -0.001 0.000 0.239 33 A C -0.125 177.427 177.584 -0.054 0.000 1.061 33 A CA 0.419 52.385 52.037 -0.119 0.000 0.758 33 A CB -0.466 18.512 19.000 -0.037 0.000 0.991 33 A HN 0.892 nan 8.150 nan 0.000 0.502 34 H N -0.285 118.768 119.070 -0.027 0.000 2.958 34 H HA -0.128 4.427 4.556 -0.001 0.000 0.274 34 H C -0.099 175.209 175.328 -0.033 0.000 1.184 34 H CA 1.632 57.663 56.048 -0.028 0.000 1.143 34 H CB -1.476 28.267 29.762 -0.030 0.000 1.297 34 H HN 0.899 nan 8.280 nan 0.000 0.356 35 E N -0.096 120.110 120.200 0.009 0.000 2.277 35 E HA 0.666 5.015 4.350 -0.001 0.000 0.266 35 E C -0.276 176.316 176.600 -0.014 0.000 0.901 35 E CA -0.983 55.416 56.400 -0.002 0.000 0.782 35 E CB 3.025 32.712 29.700 -0.021 0.000 1.228 35 E HN -0.055 nan 8.360 nan 0.000 0.424 36 V N 1.922 121.832 119.914 -0.007 0.000 2.588 36 V HA 0.381 4.500 4.120 -0.001 0.000 0.304 36 V C -0.470 175.626 176.094 0.003 0.000 1.042 36 V CA -0.766 61.532 62.300 -0.004 0.000 0.877 36 V CB 1.817 33.641 31.823 0.002 0.000 0.996 36 V HN 0.546 nan 8.190 nan 0.000 0.425 37 R N 4.398 124.904 120.500 0.009 0.000 2.294 37 R HA 0.735 5.074 4.340 -0.001 0.000 0.319 37 R C -1.187 175.147 176.300 0.058 0.000 0.984 37 R CA -0.365 55.755 56.100 0.034 0.000 0.861 37 R CB 0.928 31.246 30.300 0.030 0.000 1.104 37 R HN 0.706 nan 8.270 nan 0.000 0.451 38 I N 3.712 124.316 120.570 0.058 0.000 2.530 38 I HA 0.305 4.475 4.170 -0.001 0.000 0.297 38 I C -0.321 175.748 176.117 -0.081 0.000 1.011 38 I CA -0.847 60.454 61.300 0.001 0.000 1.107 38 I CB 1.975 39.949 38.000 -0.043 0.000 1.285 38 I HN 0.502 nan 8.210 nan 0.000 0.436 39 K N 6.305 126.577 120.400 -0.213 0.000 2.234 39 K HA 0.453 4.772 4.320 -0.001 0.000 0.277 39 K C -0.745 175.520 176.600 -0.559 0.000 1.038 39 K CA -0.680 55.218 56.287 -0.648 0.000 0.888 39 K CB 1.215 33.364 32.500 -0.585 0.000 1.091 39 K HN 0.474 nan 8.250 nan 0.000 0.467 40 M N 4.155 123.282 119.600 -0.787 0.000 2.238 40 M HA 0.029 4.508 4.480 -0.001 0.000 0.347 40 M C 0.086 175.988 176.300 -0.663 0.000 1.173 40 M CA 0.250 55.056 55.300 -0.823 0.000 1.147 40 M CB 1.488 33.240 32.600 -1.413 0.000 1.547 40 M HN 0.617 nan 8.290 nan 0.000 0.455 41 V N 2.257 122.023 119.914 -0.247 0.000 3.307 41 V HA 0.554 4.674 4.120 -0.001 0.000 0.244 41 V C 0.122 176.360 176.094 0.240 0.000 1.196 41 V CA 0.735 63.038 62.300 0.005 0.000 1.132 41 V CB 0.337 32.149 31.823 -0.018 0.000 0.875 41 V HN 0.899 nan 8.190 nan 0.000 0.468 42 A N -1.020 121.927 122.820 0.212 0.000 2.589 42 A HA 0.740 5.060 4.320 -0.001 0.000 0.296 42 A C -0.744 176.984 177.584 0.241 0.000 1.062 42 A CA -0.115 52.068 52.037 0.243 0.000 0.686 42 A CB 2.084 21.148 19.000 0.108 0.000 1.282 42 A HN -0.001 nan 8.150 nan 0.000 0.404 43 T N 0.271 114.973 114.554 0.246 0.000 3.105 43 T HA 0.628 4.977 4.350 -0.001 0.000 0.321 43 T C 0.015 174.814 174.700 0.164 0.000 1.135 43 T CA 0.362 62.604 62.100 0.236 0.000 1.053 43 T CB 1.142 70.253 68.868 0.405 0.000 1.133 43 T HN 1.744 nan 8.240 nan 0.000 0.463 44 G N 2.903 111.766 108.800 0.105 0.000 2.437 44 G HA2 0.664 4.623 3.960 -0.001 0.000 0.319 44 G HA3 0.664 4.623 3.960 -0.001 0.000 0.319 44 G C -0.537 174.398 174.900 0.058 0.000 1.158 44 G CA -0.712 44.417 45.100 0.048 0.000 0.899 44 G HN 0.828 nan 8.290 nan 0.000 0.502 45 I N 0.990 121.531 120.570 -0.049 0.000 2.291 45 I HA 0.200 4.369 4.170 -0.001 0.000 0.290 45 I C 0.355 176.391 176.117 -0.135 0.000 1.050 45 I CA -0.389 60.820 61.300 -0.152 0.000 1.245 45 I CB 0.930 38.614 38.000 -0.527 0.000 1.405 45 I HN 0.387 nan 8.210 nan 0.000 0.478 46 C N 6.378 125.663 119.300 -0.026 0.000 2.365 46 C HA 0.388 4.848 4.460 -0.001 0.000 0.349 46 C C 2.016 177.027 174.990 0.035 0.000 1.191 46 C CA -0.661 58.370 59.018 0.022 0.000 2.114 46 C CB 1.353 29.137 27.740 0.074 0.000 2.367 46 C HN 0.951 nan 8.230 nan 0.000 0.530 47 R N 2.288 122.770 120.500 -0.031 0.000 2.139 47 R HA -0.082 4.257 4.340 -0.001 0.000 0.243 47 R C 2.110 178.220 176.300 -0.316 0.000 1.145 47 R CA 2.442 58.444 56.100 -0.163 0.000 0.976 47 R CB -0.695 29.500 30.300 -0.174 0.000 0.866 47 R HN 0.858 nan 8.270 nan 0.000 0.449 48 S N 0.596 116.248 115.700 -0.079 0.000 2.399 48 S HA -0.099 4.371 4.470 -0.001 0.000 0.231 48 S C 1.174 175.868 174.600 0.157 0.000 1.022 48 S CA 1.318 59.522 58.200 0.007 0.000 0.983 48 S CB -0.236 62.957 63.200 -0.012 0.000 0.803 48 S HN 0.438 nan 8.310 nan 0.000 0.480 49 D N 1.192 121.781 120.400 0.314 0.000 2.144 49 D HA -0.109 4.530 4.640 -0.001 0.000 0.200 49 D C 1.590 178.159 176.300 0.449 0.000 0.978 49 D CA 1.101 55.339 54.000 0.396 0.000 0.833 49 D CB -0.375 40.818 40.800 0.655 0.000 0.961 49 D HN 0.393 nan 8.370 nan 0.000 0.470 50 D N -0.323 120.351 120.400 0.456 0.000 2.224 50 D HA -0.153 4.487 4.640 -0.001 0.000 0.205 50 D C 1.806 178.239 176.300 0.223 0.000 0.965 50 D CA 0.864 55.107 54.000 0.405 0.000 0.852 50 D CB 0.129 41.120 40.800 0.318 0.000 0.947 50 D HN 0.101 nan 8.370 nan 0.000 0.494 51 H N -0.592 118.568 119.070 0.151 0.000 2.421 51 H HA -0.022 4.534 4.556 -0.001 0.000 0.298 51 H C 2.229 177.571 175.328 0.024 0.000 1.087 51 H CA 0.860 56.955 56.048 0.078 0.000 1.330 51 H CB -0.413 29.394 29.762 0.074 0.000 1.388 51 H HN 0.122 nan 8.280 nan 0.000 0.526 52 V N 0.140 120.118 119.914 0.107 0.000 2.358 52 V HA -0.179 3.940 4.120 -0.001 0.000 0.246 52 V C 2.647 178.702 176.094 -0.064 0.000 1.047 52 V CA 1.202 63.475 62.300 -0.044 0.000 1.035 52 V CB -0.572 31.101 31.823 -0.251 0.000 0.658 52 V HN 0.192 nan 8.190 nan 0.000 0.452 53 V N 0.936 120.814 119.914 -0.061 0.000 2.307 53 V HA -0.200 3.920 4.120 -0.001 0.000 0.245 53 V C 2.616 178.668 176.094 -0.069 0.000 1.045 53 V CA 2.290 64.496 62.300 -0.156 0.000 1.024 53 V CB -0.773 30.905 31.823 -0.240 0.000 0.651 53 V HN 0.752 nan 8.190 nan 0.000 0.449 54 S N -0.178 115.534 115.700 0.019 0.000 2.522 54 S HA 0.173 4.642 4.470 -0.001 0.000 0.227 54 S C 1.696 176.305 174.600 0.016 0.000 0.986 54 S CA 1.029 59.248 58.200 0.032 0.000 0.929 54 S CB 0.394 63.649 63.200 0.091 0.000 0.769 54 S HN 1.228 nan 8.310 nan 0.000 0.529 55 G N -0.058 108.748 108.800 0.010 0.000 2.176 55 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.232 55 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.232 55 G C 0.814 175.707 174.900 -0.011 0.000 0.986 55 G CA 0.521 45.617 45.100 -0.006 0.000 0.643 55 G HN 0.478 nan 8.290 nan 0.000 0.522 56 T N -0.358 114.188 114.554 -0.012 0.000 2.777 56 T HA 0.104 4.453 4.350 -0.001 0.000 0.266 56 T C 0.955 175.602 174.700 -0.088 0.000 1.040 56 T CA 1.523 63.559 62.100 -0.107 0.000 1.141 56 T CB 0.012 68.703 68.868 -0.295 0.000 0.868 56 T HN 0.508 nan 8.240 nan 0.000 0.444 57 L N 2.405 123.632 121.223 0.007 0.000 2.280 57 L HA 0.495 4.834 4.340 -0.001 0.000 0.287 57 L C -0.898 175.997 176.870 0.042 0.000 1.023 57 L CA -0.555 54.313 54.840 0.048 0.000 0.819 57 L CB 1.187 43.336 42.059 0.149 0.000 1.212 57 L HN -0.150 nan 8.230 nan 0.000 0.420 58 V N 4.558 124.490 119.914 0.030 0.000 2.461 58 V HA 0.580 4.699 4.120 -0.001 0.000 0.275 58 V C 0.368 176.485 176.094 0.038 0.000 1.047 58 V CA -0.114 62.197 62.300 0.018 0.000 0.955 58 V CB 1.040 32.865 31.823 0.004 0.000 0.988 58 V HN 0.881 nan 8.190 nan 0.000 0.471 59 T N 5.938 120.500 114.554 0.013 0.000 2.932 59 T HA 0.485 4.835 4.350 -0.001 0.000 0.318 59 T C -2.975 171.676 174.700 -0.081 0.000 1.265 59 T CA -1.196 60.914 62.100 0.016 0.000 1.036 59 T CB 2.127 71.076 68.868 0.134 0.000 1.209 59 T HN 0.450 nan 8.240 nan 0.000 0.484 60 P HA 0.285 nan 4.420 nan 0.000 0.262 60 P C -0.815 176.279 177.300 -0.344 0.000 1.182 60 P CA 0.013 62.858 63.100 -0.425 0.000 0.761 60 P CB 0.199 31.333 31.700 -0.944 0.000 0.795 61 L N 5.102 126.265 121.223 -0.101 0.000 2.334 61 L HA 0.582 4.921 4.340 -0.001 0.000 0.270 61 L C -1.776 175.243 176.870 0.248 0.000 1.018 61 L CA -2.374 52.503 54.840 0.062 0.000 0.811 61 L CB 1.143 43.214 42.059 0.021 0.000 1.271 61 L HN 0.260 nan 8.230 nan 0.000 0.443 62 P HA 0.255 nan 4.420 nan 0.000 0.274 62 P C -1.049 176.260 177.300 0.016 0.000 1.246 62 P CA -0.217 62.901 63.100 0.029 0.000 0.795 62 P CB 2.261 33.874 31.700 -0.146 0.000 1.006 63 V N 1.215 121.059 119.914 -0.117 0.000 3.216 63 V HA 0.434 4.553 4.120 -0.001 0.000 0.302 63 V C -1.127 174.878 176.094 -0.148 0.000 1.286 63 V CA -1.048 61.214 62.300 -0.062 0.000 1.048 63 V CB 2.315 34.128 31.823 -0.017 0.000 1.081 63 V HN 0.347 nan 8.190 nan 0.000 0.442 64 I N 4.593 125.066 120.570 -0.163 0.000 2.337 64 I HA 0.630 4.799 4.170 -0.001 0.000 0.285 64 I C 0.758 176.837 176.117 -0.063 0.000 1.041 64 I CA 0.105 61.290 61.300 -0.192 0.000 1.199 64 I CB 1.279 38.966 38.000 -0.522 0.000 1.370 64 I HN 0.853 nan 8.210 nan 0.000 0.470 65 A N 4.776 127.576 122.820 -0.033 0.000 2.372 65 A HA 0.865 5.184 4.320 -0.001 0.000 0.271 65 A C 0.576 177.859 177.584 -0.502 0.000 1.470 65 A CA 0.178 52.079 52.037 -0.228 0.000 0.827 65 A CB -0.141 18.692 19.000 -0.277 0.000 1.405 65 A HN 0.983 nan 8.150 nan 0.000 0.536 66 G N -1.904 106.399 108.800 -0.829 0.000 3.355 66 G HA2 0.268 4.228 3.960 -0.001 0.000 0.686 66 G HA3 0.268 4.228 3.960 -0.001 0.000 0.686 66 G C -0.317 174.502 174.900 -0.135 0.000 1.097 66 G CA 0.326 44.700 45.100 -1.210 0.000 0.881 66 G HN 2.079 nan 8.290 nan 0.000 0.550 67 H N 0.236 119.231 119.070 -0.126 0.000 3.876 67 H HA 0.289 4.844 4.556 -0.001 0.000 0.262 67 H C 0.241 175.600 175.328 0.052 0.000 1.158 67 H CA 0.442 56.470 56.048 -0.033 0.000 1.170 67 H CB 0.900 30.559 29.762 -0.172 0.000 1.528 67 H HN 0.546 nan 8.280 nan 0.000 0.689 68 E N 1.539 121.480 120.200 -0.431 0.000 2.028 68 E HA 0.616 4.966 4.350 -0.001 0.000 0.266 68 E C -0.941 175.647 176.600 -0.020 0.000 0.962 68 E CA -0.422 55.882 56.400 -0.161 0.000 0.784 68 E CB 0.662 30.240 29.700 -0.203 0.000 1.114 68 E HN 0.528 nan 8.360 nan 0.000 0.414 69 A N 2.699 125.534 122.820 0.026 0.000 2.515 69 A HA 0.914 5.233 4.320 -0.001 0.000 0.299 69 A C -1.644 175.953 177.584 0.022 0.000 1.179 69 A CA -0.237 51.825 52.037 0.040 0.000 0.656 69 A CB 1.512 20.537 19.000 0.042 0.000 1.306 69 A HN 0.555 nan 8.150 nan 0.000 0.459 70 A N -0.986 121.839 122.820 0.008 0.000 2.517 70 A HA 0.891 5.210 4.320 -0.001 0.000 0.297 70 A C -0.154 177.400 177.584 -0.051 0.000 1.050 70 A CA 0.209 52.238 52.037 -0.014 0.000 0.694 70 A CB 1.276 20.272 19.000 -0.007 0.000 1.277 70 A HN 2.478 nan 8.150 nan 0.000 0.400 71 G N -0.102 108.657 108.800 -0.067 0.000 2.870 71 G HA2 0.649 4.609 3.960 -0.001 0.000 0.299 71 G HA3 0.649 4.609 3.960 -0.001 0.000 0.299 71 G C -1.575 173.279 174.900 -0.077 0.000 1.324 71 G CA -0.581 44.452 45.100 -0.113 0.000 0.808 71 G HN 0.742 nan 8.290 nan 0.000 0.535 72 I N 0.388 120.902 120.570 -0.094 0.000 2.509 72 I HA 0.339 4.508 4.170 -0.001 0.000 0.293 72 I C -0.024 176.070 176.117 -0.039 0.000 1.020 72 I CA -0.973 60.295 61.300 -0.053 0.000 1.088 72 I CB 2.374 40.346 38.000 -0.047 0.000 1.267 72 I HN 0.160 nan 8.210 nan 0.000 0.430 73 V N 5.842 125.747 119.914 -0.016 0.000 2.529 73 V HA -0.012 4.108 4.120 -0.001 0.000 0.292 73 V C 1.259 177.365 176.094 0.021 0.000 1.028 73 V CA 0.194 62.494 62.300 0.001 0.000 1.074 73 V CB 0.812 32.635 31.823 0.001 0.000 0.958 73 V HN 0.872 nan 8.190 nan 0.000 0.481 74 E N 3.309 123.540 120.200 0.052 0.000 2.166 74 E HA 0.019 4.369 4.350 -0.001 0.000 0.192 74 E C 0.709 177.333 176.600 0.040 0.000 0.967 74 E CA 1.097 57.547 56.400 0.083 0.000 0.840 74 E CB 0.807 30.623 29.700 0.193 0.000 0.795 74 E HN 0.854 nan 8.360 nan 0.000 0.470 75 S N -0.313 115.402 115.700 0.024 0.000 2.611 75 S HA 0.571 5.040 4.470 -0.001 0.000 0.268 75 S C -0.564 174.030 174.600 -0.009 0.000 1.156 75 S CA -0.829 57.371 58.200 0.000 0.000 0.817 75 S CB 0.926 64.120 63.200 -0.010 0.000 1.122 75 S HN 0.243 nan 8.310 nan 0.000 0.466 76 I N -0.810 119.747 120.570 -0.022 0.000 2.828 76 I HA 0.906 5.075 4.170 -0.001 0.000 0.302 76 I C 0.414 176.500 176.117 -0.052 0.000 1.101 76 I CA -1.155 60.126 61.300 -0.032 0.000 1.031 76 I CB 1.599 39.580 38.000 -0.031 0.000 1.231 76 I HN 0.875 nan 8.210 nan 0.000 0.427 77 G N 2.204 110.962 108.800 -0.069 0.000 2.588 77 G HA2 0.296 4.255 3.960 -0.001 0.000 0.281 77 G HA3 0.296 4.255 3.960 -0.001 0.000 0.281 77 G C -0.560 174.256 174.900 -0.140 0.000 1.236 77 G CA -0.487 44.557 45.100 -0.093 0.000 0.969 77 G HN 0.871 nan 8.290 nan 0.000 0.504 78 E N -1.142 118.965 120.200 -0.155 0.000 2.437 78 E HA 0.350 4.700 4.350 -0.001 0.000 0.263 78 E C 1.453 177.850 176.600 -0.339 0.000 1.030 78 E CA 1.404 57.696 56.400 -0.181 0.000 0.934 78 E CB 0.208 29.822 29.700 -0.143 0.000 0.943 78 E HN 1.062 nan 8.360 nan 0.000 0.444 79 G N 2.278 110.917 108.800 -0.268 0.000 2.267 79 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.257 79 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.257 79 G C 0.218 174.982 174.900 -0.227 0.000 0.998 79 G CA 0.142 45.039 45.100 -0.338 0.000 0.620 79 G HN 0.560 nan 8.290 nan 0.000 0.529 80 V N 2.025 121.826 119.914 -0.190 0.000 2.599 80 V HA 0.404 4.524 4.120 -0.001 0.000 0.300 80 V C 1.679 177.773 176.094 0.000 0.000 1.034 80 V CA 1.709 63.989 62.300 -0.032 0.000 1.115 80 V CB 1.235 33.038 31.823 -0.033 0.000 0.934 80 V HN 0.907 nan 8.190 nan 0.000 0.485 81 T N -1.550 113.026 114.554 0.037 0.000 2.986 81 T HA -0.023 4.326 4.350 -0.001 0.000 0.264 81 T C 1.277 175.989 174.700 0.020 0.000 0.964 81 T CA 0.471 62.585 62.100 0.024 0.000 0.895 81 T CB 0.143 69.032 68.868 0.035 0.000 1.163 81 T HN 0.709 nan 8.240 nan 0.000 0.517 82 T N 0.979 115.547 114.554 0.024 0.000 3.081 82 T HA 0.437 4.786 4.350 -0.001 0.000 0.250 82 T C 0.592 175.298 174.700 0.010 0.000 1.100 82 T CA 0.386 62.496 62.100 0.016 0.000 1.038 82 T CB -0.374 68.505 68.868 0.018 0.000 0.962 82 T HN 0.639 nan 8.240 nan 0.000 0.516 83 V N -2.447 117.472 119.914 0.008 0.000 3.159 83 V HA 0.858 4.977 4.120 -0.001 0.000 0.308 83 V C -1.209 174.885 176.094 -0.000 0.000 1.190 83 V CA -1.737 60.565 62.300 0.003 0.000 1.037 83 V CB 2.111 33.936 31.823 0.002 0.000 1.060 83 V HN 0.138 nan 8.190 nan 0.000 0.437 84 R N 1.000 121.499 120.500 -0.001 0.000 2.808 84 R HA 0.697 5.037 4.340 -0.001 0.000 0.272 84 R C -3.023 173.276 176.300 -0.002 0.000 0.995 84 R CA -2.093 54.005 56.100 -0.003 0.000 0.917 84 R CB 2.632 32.930 30.300 -0.003 0.000 1.217 84 R HN 0.545 nan 8.270 nan 0.000 0.471 85 P HA -0.007 nan 4.420 nan 0.000 0.264 85 P C 0.319 177.620 177.300 0.002 0.000 1.183 85 P CA 1.362 64.463 63.100 0.002 0.000 0.763 85 P CB 0.587 32.288 31.700 0.002 0.000 0.807 86 G N 2.005 110.807 108.800 0.003 0.000 2.258 86 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.233 86 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.233 86 G C 0.058 174.956 174.900 -0.002 0.000 1.006 86 G CA -0.262 44.838 45.100 0.001 0.000 0.620 86 G HN 0.500 nan 8.290 nan 0.000 0.511 87 D N 1.518 121.916 120.400 -0.003 0.000 2.399 87 D HA 0.421 5.060 4.640 -0.001 0.000 0.241 87 D C 0.754 177.049 176.300 -0.008 0.000 1.133 87 D CA 0.312 54.310 54.000 -0.004 0.000 0.890 87 D CB 0.645 41.443 40.800 -0.002 0.000 1.201 87 D HN 0.373 nan 8.370 nan 0.000 0.432 88 K N 0.630 121.027 120.400 -0.006 0.000 2.234 88 K HA 0.441 4.760 4.320 -0.001 0.000 0.282 88 K C -0.257 176.338 176.600 -0.008 0.000 1.039 88 K CA -0.632 55.649 56.287 -0.010 0.000 0.928 88 K CB 1.158 33.654 32.500 -0.005 0.000 1.039 88 K HN 0.250 nan 8.250 nan 0.000 0.470 89 V N -0.087 119.818 119.914 -0.014 0.000 3.159 89 V HA 0.615 4.734 4.120 -0.001 0.000 0.308 89 V C -0.767 175.320 176.094 -0.011 0.000 1.190 89 V CA -1.126 61.169 62.300 -0.010 0.000 1.037 89 V CB 1.869 33.686 31.823 -0.011 0.000 1.060 89 V HN 0.637 nan 8.190 nan 0.000 0.437 90 I N 2.460 123.028 120.570 -0.003 0.000 2.447 90 I HA 0.505 4.674 4.170 -0.001 0.000 0.287 90 I C -2.667 173.449 176.117 -0.003 0.000 1.023 90 I CA -2.102 59.201 61.300 0.004 0.000 1.083 90 I CB 2.928 40.941 38.000 0.022 0.000 1.245 90 I HN 0.515 nan 8.210 nan 0.000 0.434 91 P HA 0.195 nan 4.420 nan 0.000 0.271 91 P C -1.043 176.241 177.300 -0.026 0.000 1.218 91 P CA -0.089 63.010 63.100 -0.002 0.000 0.780 91 P CB 0.528 32.240 31.700 0.021 0.000 0.901 92 L N 3.729 124.908 121.223 -0.073 0.000 2.318 92 L HA 0.352 4.692 4.340 -0.001 0.000 0.277 92 L C 1.358 178.104 176.870 -0.206 0.000 1.008 92 L CA -0.669 54.045 54.840 -0.211 0.000 0.846 92 L CB 0.634 42.567 42.059 -0.210 0.000 1.220 92 L HN 0.402 nan 8.230 nan 0.000 0.423 93 F N 0.360 120.168 119.950 -0.238 0.000 2.333 93 F HA -0.005 4.521 4.527 -0.001 0.000 0.300 93 F C 0.760 176.438 175.800 -0.202 0.000 1.083 93 F CA 0.304 58.176 58.000 -0.213 0.000 1.395 93 F CB -0.486 38.396 39.000 -0.196 0.000 1.056 93 F HN 0.267 nan 8.300 nan 0.000 0.529 94 T N 4.286 118.483 114.554 -0.594 0.000 2.788 94 T HA 0.353 4.702 4.350 -0.001 0.000 0.296 94 T C -2.466 172.063 174.700 -0.284 0.000 1.009 94 T CA -1.510 60.372 62.100 -0.363 0.000 0.949 94 T CB 1.739 70.352 68.868 -0.426 0.000 0.946 94 T HN -0.091 nan 8.240 nan 0.000 0.453 95 P HA 0.180 nan 4.420 nan 0.000 0.274 95 P C -0.657 176.584 177.300 -0.098 0.000 1.260 95 P CA -0.482 62.539 63.100 -0.132 0.000 0.793 95 P CB 0.733 32.365 31.700 -0.112 0.000 1.048 96 Q N -0.066 119.693 119.800 -0.069 0.000 3.429 96 Q HA 0.211 4.550 4.340 -0.001 0.000 0.237 96 Q C 0.797 176.775 176.000 -0.037 0.000 0.932 96 Q CA -0.385 55.396 55.803 -0.037 0.000 0.731 96 Q CB -0.241 28.492 28.738 -0.009 0.000 1.383 96 Q HN 0.600 nan 8.270 nan 0.000 0.446 97 C N 0.225 119.495 119.300 -0.050 0.000 2.419 97 C HA 0.234 4.693 4.460 -0.001 0.000 0.281 97 C C 1.722 176.690 174.990 -0.036 0.000 1.336 97 C CA 0.986 59.973 59.018 -0.051 0.000 1.770 97 C CB -1.145 26.557 27.740 -0.064 0.000 1.929 97 C HN 1.019 nan 8.230 nan 0.000 0.509 98 G N 0.498 109.285 108.800 -0.021 0.000 2.189 98 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.267 98 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.267 98 G C 0.772 175.665 174.900 -0.011 0.000 0.975 98 G CA 0.911 46.006 45.100 -0.008 0.000 0.644 98 G HN 0.668 nan 8.290 nan 0.000 0.537 99 K N -0.740 119.648 120.400 -0.020 0.000 2.450 99 K HA 0.278 4.597 4.320 -0.001 0.000 0.206 99 K C 1.551 178.141 176.600 -0.016 0.000 1.148 99 K CA 0.358 56.633 56.287 -0.019 0.000 1.014 99 K CB 0.571 33.052 32.500 -0.032 0.000 0.966 99 K HN 0.658 nan 8.250 nan 0.000 0.566 100 C N -0.538 118.751 119.300 -0.018 0.000 2.396 100 C HA 0.387 4.846 4.460 -0.001 0.000 0.359 100 C C 1.809 176.803 174.990 0.007 0.000 1.307 100 C CA -0.868 58.140 59.018 -0.016 0.000 2.392 100 C CB 1.216 28.934 27.740 -0.036 0.000 2.245 100 C HN 0.415 nan 8.230 nan 0.000 0.615 101 R N 0.010 120.516 120.500 0.011 0.000 2.103 101 R HA -0.097 4.242 4.340 -0.001 0.000 0.242 101 R C 1.854 178.194 176.300 0.067 0.000 1.142 101 R CA 2.199 58.322 56.100 0.038 0.000 0.960 101 R CB -0.396 29.922 30.300 0.029 0.000 0.858 101 R HN 0.795 nan 8.270 nan 0.000 0.439 102 V N -0.571 119.364 119.914 0.035 0.000 2.379 102 V HA -0.268 3.851 4.120 -0.001 0.000 0.245 102 V C 2.405 178.548 176.094 0.081 0.000 1.044 102 V CA 1.542 63.871 62.300 0.048 0.000 1.036 102 V CB -0.367 31.464 31.823 0.014 0.000 0.664 102 V HN 0.515 nan 8.190 nan 0.000 0.453 103 C N -0.156 119.169 119.300 0.042 0.000 2.422 103 C HA -0.135 4.325 4.460 -0.001 0.000 0.279 103 C C 2.699 177.726 174.990 0.063 0.000 1.305 103 C CA 0.893 59.938 59.018 0.046 0.000 1.757 103 C CB -0.985 26.765 27.740 0.016 0.000 1.962 103 C HN 0.513 nan 8.230 nan 0.000 0.499 104 K N -0.591 119.846 120.400 0.062 0.000 2.288 104 K HA -0.059 4.261 4.320 -0.001 0.000 0.201 104 K C 0.958 177.603 176.600 0.075 0.000 1.048 104 K CA 0.314 56.634 56.287 0.054 0.000 0.956 104 K CB -0.161 32.362 32.500 0.040 0.000 0.746 104 K HN 0.599 nan 8.250 nan 0.000 0.461 105 H N 0.973 120.053 119.070 0.017 0.000 2.683 105 H HA 0.033 4.588 4.556 -0.002 0.000 0.339 105 H C -2.004 173.339 175.328 0.024 0.000 1.081 105 H CA -1.768 54.291 56.048 0.019 0.000 1.432 105 H CB 1.564 31.339 29.762 0.021 0.000 1.462 105 H HN -0.105 nan 8.280 nan 0.000 0.557 106 P HA -0.123 nan 4.420 nan 0.000 0.218 106 P C 0.660 178.050 177.300 0.149 0.000 1.148 106 P CA 1.211 64.291 63.100 -0.033 0.000 0.822 106 P CB 0.522 32.141 31.700 -0.135 0.000 0.784 107 E N -1.143 119.325 120.200 0.446 0.000 2.489 107 E HA 0.187 4.536 4.350 -0.001 0.000 0.204 107 E C 1.240 177.962 176.600 0.203 0.000 1.006 107 E CA 0.105 56.673 56.400 0.281 0.000 0.936 107 E CB -0.025 29.836 29.700 0.268 0.000 1.002 107 E HN 0.127 nan 8.360 nan 0.000 0.488 108 G N 2.189 111.135 108.800 0.243 0.000 2.476 108 G HA2 0.192 4.151 3.960 -0.001 0.000 0.269 108 G HA3 0.192 4.151 3.960 -0.001 0.000 0.269 108 G C 0.607 175.569 174.900 0.103 0.000 1.195 108 G CA -0.207 44.928 45.100 0.057 0.000 0.843 108 G HN 0.152 nan 8.290 nan 0.000 0.545 109 N N -0.210 118.557 118.700 0.111 0.000 2.104 109 N HA 0.002 4.741 4.740 -0.001 0.000 0.227 109 N C -0.031 175.585 175.510 0.177 0.000 1.321 109 N CA -0.388 52.746 53.050 0.140 0.000 0.877 109 N CB 0.226 38.809 38.487 0.160 0.000 1.117 109 N HN 0.292 nan 8.380 nan 0.000 0.486 110 F N 3.668 123.618 119.950 -0.000 0.000 2.678 110 F HA 0.306 4.832 4.527 -0.001 0.000 0.358 110 F C 0.683 176.471 175.800 -0.020 0.000 1.256 110 F CA -1.543 56.450 58.000 -0.011 0.000 1.278 110 F CB -0.975 38.017 39.000 -0.014 0.000 1.681 110 F HN 0.135 nan 8.300 nan 0.000 0.661 111 C N 5.166 124.407 119.300 -0.097 0.000 2.431 111 C HA -0.071 4.388 4.460 -0.001 0.000 0.397 111 C C 2.057 176.874 174.990 -0.288 0.000 1.436 111 C CA -0.255 58.671 59.018 -0.153 0.000 1.596 111 C CB -0.659 27.010 27.740 -0.118 0.000 2.550 111 C HN 0.839 nan 8.230 nan 0.000 0.596 112 L N 4.425 125.525 121.223 -0.205 0.000 2.549 112 L HA -0.029 4.311 4.340 -0.001 0.000 0.229 112 L C 2.153 178.899 176.870 -0.207 0.000 1.158 112 L CA 1.028 55.739 54.840 -0.216 0.000 0.842 112 L CB -0.523 41.463 42.059 -0.122 0.000 0.952 112 L HN 0.711 nan 8.230 nan 0.000 0.452 113 K N 0.714 121.002 120.400 -0.187 0.000 2.417 113 K HA 0.070 4.389 4.320 -0.001 0.000 0.196 113 K C 0.257 176.756 176.600 -0.169 0.000 1.023 113 K CA -0.143 56.053 56.287 -0.151 0.000 1.122 113 K CB -0.355 32.075 32.500 -0.116 0.000 0.850 113 K HN 0.482 nan 8.250 nan 0.000 0.521 114 N N 0.690 119.236 118.700 -0.256 0.000 2.344 114 N HA -0.112 4.627 4.740 -0.001 0.000 0.236 114 N C 0.097 175.513 175.510 -0.156 0.000 1.279 114 N CA 0.151 53.055 53.050 -0.243 0.000 0.882 114 N CB 0.485 38.696 38.487 -0.461 0.000 1.110 114 N HN -0.188 nan 8.380 nan 0.000 0.436 115 D N -0.260 120.088 120.400 -0.087 0.000 2.501 115 D HA 0.208 4.847 4.640 -0.001 0.000 0.226 115 D C 0.361 176.662 176.300 0.001 0.000 1.198 115 D CA -0.150 53.827 54.000 -0.039 0.000 0.830 115 D CB 0.007 40.792 40.800 -0.026 0.000 1.014 115 D HN 0.532 nan 8.370 nan 0.000 0.496 116 L N -0.594 120.652 121.223 0.038 0.000 2.200 116 L HA 0.156 4.496 4.340 -0.001 0.000 0.200 116 L C 2.397 179.363 176.870 0.160 0.000 1.072 116 L CA 0.755 55.678 54.840 0.138 0.000 0.787 116 L CB -0.718 41.526 42.059 0.308 0.000 0.957 116 L HN -0.064 nan 8.230 nan 0.000 0.459 117 S N -0.125 115.686 115.700 0.185 0.000 2.359 117 S HA 0.010 4.479 4.470 -0.001 0.000 0.224 117 S C 0.906 175.550 174.600 0.073 0.000 1.035 117 S CA 1.248 59.541 58.200 0.154 0.000 1.018 117 S CB -0.121 63.156 63.200 0.128 0.000 0.876 117 S HN 0.255 nan 8.310 nan 0.000 0.448 118 M N 1.249 120.873 119.600 0.040 0.000 1.949 118 M HA 0.355 4.834 4.480 -0.001 0.000 0.234 118 M C -3.222 173.091 176.300 0.021 0.000 0.855 118 M CA -1.863 53.452 55.300 0.026 0.000 0.800 118 M CB 0.668 33.276 32.600 0.014 0.000 1.697 118 M HN -0.182 nan 8.290 nan 0.000 0.357 119 P HA 0.156 nan 4.420 nan 0.000 0.261 119 P C 0.316 177.630 177.300 0.023 0.000 1.183 119 P CA 0.233 63.353 63.100 0.034 0.000 0.761 119 P CB 0.810 32.543 31.700 0.055 0.000 0.785 120 R N 2.331 122.853 120.500 0.037 0.000 2.250 120 R HA 0.189 4.529 4.340 -0.001 0.000 0.194 120 R C 1.119 177.488 176.300 0.115 0.000 0.927 120 R CA 0.545 56.679 56.100 0.057 0.000 1.052 120 R CB 0.005 30.337 30.300 0.054 0.000 1.055 120 R HN 0.757 nan 8.270 nan 0.000 0.537 121 G N 2.457 111.336 108.800 0.131 0.000 2.272 121 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.280 121 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.280 121 G C 0.127 175.240 174.900 0.355 0.000 1.067 121 G CA 0.832 46.080 45.100 0.247 0.000 0.902 121 G HN 0.482 nan 8.290 nan 0.000 0.500 122 T N -4.016 110.647 114.554 0.181 0.000 2.669 122 T HA 0.812 5.161 4.350 -0.001 0.000 0.283 122 T C 0.587 175.180 174.700 -0.177 0.000 1.019 122 T CA -1.053 61.079 62.100 0.053 0.000 1.039 122 T CB 1.542 70.438 68.868 0.047 0.000 1.374 122 T HN 0.116 nan 8.240 nan 0.000 0.523 123 M N 1.134 120.550 119.600 -0.307 0.000 2.114 123 M HA 0.316 4.796 4.480 -0.001 0.000 0.280 123 M C 1.755 177.971 176.300 -0.140 0.000 1.209 123 M CA -0.421 54.696 55.300 -0.305 0.000 1.044 123 M CB 0.374 32.800 32.600 -0.290 0.000 1.404 123 M HN 0.714 nan 8.290 nan 0.000 0.499 124 Q N 1.028 120.762 119.800 -0.111 0.000 2.135 124 Q HA -0.180 4.159 4.340 -0.001 0.000 0.204 124 Q C 0.988 176.953 176.000 -0.058 0.000 0.981 124 Q CA 1.742 57.500 55.803 -0.074 0.000 0.856 124 Q CB -0.535 28.163 28.738 -0.066 0.000 0.902 124 Q HN 0.722 nan 8.270 nan 0.000 0.425 125 D N -1.104 119.262 120.400 -0.057 0.000 2.371 125 D HA 0.012 4.651 4.640 -0.001 0.000 0.234 125 D C 1.088 177.369 176.300 -0.031 0.000 1.049 125 D CA 0.881 54.858 54.000 -0.039 0.000 0.907 125 D CB -0.306 40.475 40.800 -0.032 0.000 0.891 125 D HN 0.304 nan 8.370 nan 0.000 0.531 126 G N -0.379 108.402 108.800 -0.032 0.000 2.176 126 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.253 126 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.253 126 G C 0.468 175.369 174.900 0.002 0.000 0.979 126 G CA 0.752 45.848 45.100 -0.007 0.000 0.641 126 G HN 0.894 nan 8.290 nan 0.000 0.530 127 T N -2.354 112.188 114.554 -0.019 0.000 2.940 127 T HA 0.767 5.116 4.350 -0.001 0.000 0.288 127 T C -0.118 174.572 174.700 -0.016 0.000 1.045 127 T CA 0.382 62.478 62.100 -0.007 0.000 1.018 127 T CB 2.223 71.086 68.868 -0.010 0.000 1.151 127 T HN 1.114 nan 8.240 nan 0.000 0.529 128 S N -0.715 115.013 115.700 0.046 0.000 2.537 128 S HA 0.477 4.946 4.470 -0.001 0.000 0.301 128 S C 0.507 175.182 174.600 0.124 0.000 1.092 128 S CA -0.948 57.355 58.200 0.171 0.000 1.048 128 S CB 0.897 64.226 63.200 0.215 0.000 1.053 128 S HN 0.659 nan 8.310 nan 0.000 0.501 129 R N 2.143 122.753 120.500 0.183 0.000 2.427 129 R HA 0.233 4.573 4.340 -0.001 0.000 0.262 129 R C -1.073 175.070 176.300 -0.261 0.000 0.943 129 R CA 0.166 56.200 56.100 -0.109 0.000 1.081 129 R CB -0.293 29.879 30.300 -0.213 0.000 1.166 129 R HN 0.488 nan 8.270 nan 0.000 0.534 130 F N -0.081 119.898 119.950 0.048 0.000 2.495 130 F HA 0.386 4.912 4.527 -0.001 0.000 0.327 130 F C 0.375 176.171 175.800 -0.007 0.000 1.103 130 F CA -0.600 57.385 58.000 -0.025 0.000 0.949 130 F CB 2.133 41.057 39.000 -0.125 0.000 1.142 130 F HN -0.323 nan 8.300 nan 0.000 0.457 131 T N 1.799 116.487 114.554 0.223 0.000 2.886 131 T HA 0.501 4.850 4.350 -0.001 0.000 0.292 131 T C -1.560 173.227 174.700 0.144 0.000 1.012 131 T CA -0.644 61.542 62.100 0.144 0.000 0.982 131 T CB 1.548 70.478 68.868 0.104 0.000 1.018 131 T HN 0.761 nan 8.240 nan 0.000 0.451 132 C N 4.034 123.427 119.300 0.155 0.000 2.608 132 C HA 0.628 5.087 4.460 -0.001 0.000 0.325 132 C C 0.606 175.753 174.990 0.262 0.000 1.147 132 C CA -0.503 58.639 59.018 0.206 0.000 1.359 132 C CB -0.029 27.838 27.740 0.211 0.000 1.912 132 C HN 1.096 nan 8.230 nan 0.000 0.466 133 R N 3.818 124.438 120.500 0.200 0.000 3.627 133 R HA -0.190 4.149 4.340 -0.001 0.000 0.281 133 R C 1.223 177.588 176.300 0.109 0.000 1.140 133 R CA 1.217 57.399 56.100 0.138 0.000 0.761 133 R CB -1.830 28.543 30.300 0.121 0.000 1.181 133 R HN 2.088 nan 8.270 nan 0.000 0.472 134 G N -0.567 108.294 108.800 0.102 0.000 2.184 134 G HA2 -0.379 3.580 3.960 -0.001 0.000 0.264 134 G HA3 -0.379 3.580 3.960 -0.001 0.000 0.264 134 G C 0.004 174.958 174.900 0.090 0.000 0.975 134 G CA 0.984 46.131 45.100 0.079 0.000 0.642 134 G HN 0.410 nan 8.290 nan 0.000 0.536 135 K N 1.129 121.607 120.400 0.130 0.000 2.156 135 K HA 0.554 4.874 4.320 -0.001 0.000 0.254 135 K C -2.885 173.783 176.600 0.113 0.000 0.950 135 K CA -2.173 54.192 56.287 0.129 0.000 0.849 135 K CB 2.555 35.168 32.500 0.188 0.000 1.100 135 K HN 0.032 nan 8.250 nan 0.000 0.434 136 P HA 0.179 nan 4.420 nan 0.000 0.276 136 P C -0.532 176.757 177.300 -0.018 0.000 1.230 136 P CA -0.150 62.968 63.100 0.030 0.000 0.776 136 P CB 0.533 32.227 31.700 -0.010 0.000 0.888 137 I N 3.249 123.821 120.570 0.003 0.000 2.441 137 I HA 0.280 4.449 4.170 -0.001 0.000 0.295 137 I C 0.960 177.074 176.117 -0.005 0.000 0.994 137 I CA -0.861 60.403 61.300 -0.059 0.000 1.144 137 I CB 0.634 38.562 38.000 -0.120 0.000 1.314 137 I HN 0.425 nan 8.210 nan 0.000 0.445 138 H N 4.489 123.611 119.070 0.087 0.000 2.757 138 H HA 0.191 4.747 4.556 -0.001 0.000 0.370 138 H C 0.222 175.673 175.328 0.206 0.000 1.172 138 H CA 0.439 56.592 56.048 0.175 0.000 1.426 138 H CB 0.605 30.443 29.762 0.126 0.000 1.438 138 H HN 0.421 nan 8.280 nan 0.000 0.612 139 H N 0.619 119.908 119.070 0.365 0.000 2.500 139 H HA 0.170 4.725 4.556 -0.001 0.000 0.351 139 H C -0.832 174.695 175.328 0.332 0.000 1.281 139 H CA -0.359 55.899 56.048 0.352 0.000 1.368 139 H CB 1.289 31.222 29.762 0.286 0.000 1.616 139 H HN 0.367 nan 8.280 nan 0.000 0.591 140 F N 1.656 121.745 119.950 0.230 0.000 2.553 140 F HA 0.194 4.721 4.527 -0.001 0.000 0.335 140 F C -0.108 175.759 175.800 0.111 0.000 1.148 140 F CA -1.001 57.067 58.000 0.114 0.000 0.963 140 F CB -0.007 39.017 39.000 0.040 0.000 1.217 140 F HN 0.555 nan 8.300 nan 0.000 0.441 141 L N 6.108 127.170 121.223 -0.269 0.000 3.839 141 L HA -0.268 4.071 4.340 -0.001 0.000 0.416 141 L C 1.184 178.005 176.870 -0.081 0.000 1.195 141 L CA 0.870 55.535 54.840 -0.293 0.000 0.946 141 L CB -1.950 39.742 42.059 -0.611 0.000 1.891 141 L HN 1.192 nan 8.230 nan 0.000 0.963 142 G N -0.834 107.984 108.800 0.030 0.000 2.233 142 G HA2 -0.382 3.577 3.960 -0.001 0.000 0.270 142 G HA3 -0.382 3.577 3.960 -0.001 0.000 0.270 142 G C 0.698 175.663 174.900 0.107 0.000 1.011 142 G CA 1.464 46.597 45.100 0.055 0.000 0.762 142 G HN 0.744 nan 8.290 nan 0.000 0.511 143 T N -5.136 109.508 114.554 0.149 0.000 3.321 143 T HA 0.461 4.811 4.350 -0.001 0.000 0.251 143 T C 1.146 175.970 174.700 0.207 0.000 0.999 143 T CA 1.076 63.263 62.100 0.146 0.000 1.186 143 T CB 0.225 69.156 68.868 0.106 0.000 1.163 143 T HN 1.306 nan 8.240 nan 0.000 0.399 144 S N 2.159 117.989 115.700 0.217 0.000 3.386 144 S HA -0.129 4.340 4.470 -0.001 0.000 0.403 144 S C 0.853 175.507 174.600 0.090 0.000 0.893 144 S CA 0.742 59.040 58.200 0.163 0.000 1.336 144 S CB -1.584 61.758 63.200 0.237 0.000 0.925 144 S HN 1.107 nan 8.310 nan 0.000 0.589 145 T N -2.182 112.377 114.554 0.008 0.000 3.086 145 T HA 0.276 4.626 4.350 -0.001 0.000 0.250 145 T C 0.346 175.146 174.700 0.166 0.000 1.074 145 T CA -0.106 62.008 62.100 0.024 0.000 0.988 145 T CB -0.161 68.716 68.868 0.016 0.000 0.988 145 T HN 0.321 nan 8.240 nan 0.000 0.530 146 F N 3.029 123.030 119.950 0.085 0.000 2.733 146 F HA 0.663 5.190 4.527 -0.001 0.000 0.344 146 F C 0.793 176.659 175.800 0.110 0.000 1.179 146 F CA -1.562 56.539 58.000 0.167 0.000 1.316 146 F CB -0.988 38.082 39.000 0.117 0.000 1.577 146 F HN 0.226 nan 8.300 nan 0.000 0.591 147 S N -0.568 115.173 115.700 0.069 0.000 2.547 147 S HA 0.295 4.765 4.470 -0.001 0.000 0.270 147 S C 0.559 174.965 174.600 -0.323 0.000 1.150 147 S CA -0.537 57.643 58.200 -0.034 0.000 0.850 147 S CB 1.401 64.606 63.200 0.009 0.000 1.118 147 S HN 0.352 nan 8.310 nan 0.000 0.461 148 Q N 0.802 120.475 119.800 -0.211 0.000 2.170 148 Q HA 0.026 4.366 4.340 -0.001 0.000 0.203 148 Q C -0.638 174.997 176.000 -0.610 0.000 0.976 148 Q CA 1.390 56.930 55.803 -0.439 0.000 0.858 148 Q CB 0.027 28.745 28.738 -0.032 0.000 0.907 148 Q HN 0.661 nan 8.270 nan 0.000 0.433 149 Y N -1.403 118.820 120.300 -0.129 0.000 2.492 149 Y HA 0.426 4.975 4.550 -0.001 0.000 0.346 149 Y C -0.151 175.776 175.900 0.046 0.000 0.997 149 Y CA -0.717 57.340 58.100 -0.073 0.000 1.025 149 Y CB 2.506 40.954 38.460 -0.019 0.000 1.263 149 Y HN -0.305 nan 8.280 nan 0.000 0.454 150 T N 1.441 116.095 114.554 0.167 0.000 2.883 150 T HA 0.762 5.111 4.350 -0.001 0.000 0.296 150 T C -1.903 172.846 174.700 0.082 0.000 1.117 150 T CA -0.564 61.657 62.100 0.203 0.000 1.006 150 T CB 1.249 70.246 68.868 0.214 0.000 1.191 150 T HN 0.333 nan 8.240 nan 0.000 0.508 151 V N 3.604 123.530 119.914 0.020 0.000 2.444 151 V HA 0.670 4.789 4.120 -0.001 0.000 0.294 151 V C -0.111 176.024 176.094 0.069 0.000 1.022 151 V CA -0.581 61.721 62.300 0.003 0.000 0.850 151 V CB 1.272 33.046 31.823 -0.082 0.000 0.992 151 V HN 0.815 nan 8.190 nan 0.000 0.426 152 V N 1.113 121.049 119.914 0.036 0.000 2.864 152 V HA 0.682 4.801 4.120 -0.001 0.000 0.314 152 V C -0.226 175.865 176.094 -0.006 0.000 1.073 152 V CA -0.886 61.430 62.300 0.027 0.000 0.956 152 V CB 2.107 33.950 31.823 0.034 0.000 1.023 152 V HN 0.682 nan 8.190 nan 0.000 0.435 153 D N 1.834 122.220 120.400 -0.023 0.000 2.382 153 D HA 0.048 4.687 4.640 -0.001 0.000 0.240 153 D C 0.975 177.273 176.300 -0.003 0.000 1.146 153 D CA 0.610 54.598 54.000 -0.020 0.000 0.897 153 D CB 1.762 42.537 40.800 -0.041 0.000 1.197 153 D HN 0.962 nan 8.370 nan 0.000 0.432 154 E N 1.591 121.804 120.200 0.022 0.000 2.118 154 E HA -0.191 4.159 4.350 -0.001 0.000 0.195 154 E C 1.955 178.555 176.600 0.000 0.000 0.992 154 E CA 0.905 57.322 56.400 0.028 0.000 0.804 154 E CB -0.053 29.696 29.700 0.082 0.000 0.741 154 E HN 0.624 nan 8.360 nan 0.000 0.458 155 I N -1.613 118.945 120.570 -0.019 0.000 3.083 155 I HA -0.025 4.144 4.170 -0.001 0.000 0.273 155 I C 1.100 177.190 176.117 -0.046 0.000 1.297 155 I CA 0.767 62.045 61.300 -0.037 0.000 1.452 155 I CB 0.140 38.108 38.000 -0.054 0.000 1.078 155 I HN -0.102 nan 8.210 nan 0.000 0.484 156 S N 0.587 116.262 115.700 -0.041 0.000 2.574 156 S HA 0.377 4.846 4.470 -0.001 0.000 0.242 156 S C 0.030 174.606 174.600 -0.040 0.000 0.982 156 S CA -0.253 57.915 58.200 -0.052 0.000 0.977 156 S CB 0.405 63.579 63.200 -0.043 0.000 0.814 156 S HN 0.352 nan 8.310 nan 0.000 0.464 157 V N 0.942 120.839 119.914 -0.028 0.000 2.971 157 V HA 0.879 4.998 4.120 -0.001 0.000 0.309 157 V C -1.718 174.367 176.094 -0.014 0.000 1.130 157 V CA -0.708 61.580 62.300 -0.019 0.000 0.964 157 V CB 1.959 33.777 31.823 -0.008 0.000 1.029 157 V HN 0.185 nan 8.190 nan 0.000 0.427 158 A N 5.131 127.945 122.820 -0.009 0.000 2.356 158 A HA 0.716 5.035 4.320 -0.001 0.000 0.310 158 A C -0.617 176.968 177.584 0.003 0.000 1.075 158 A CA -0.751 51.285 52.037 -0.001 0.000 0.746 158 A CB 1.343 20.346 19.000 0.006 0.000 1.221 158 A HN 0.974 nan 8.150 nan 0.000 0.443 159 K N 3.249 123.652 120.400 0.005 0.000 2.368 159 K HA 0.461 4.781 4.320 -0.001 0.000 0.282 159 K C -0.225 176.380 176.600 0.008 0.000 1.035 159 K CA -0.099 56.191 56.287 0.005 0.000 0.973 159 K CB 0.130 32.634 32.500 0.006 0.000 0.957 159 K HN 0.705 nan 8.250 nan 0.000 0.474 160 I N -0.664 119.911 120.570 0.007 0.000 3.133 160 I HA 0.389 4.558 4.170 -0.001 0.000 0.311 160 I C -0.341 175.782 176.117 0.010 0.000 1.072 160 I CA -1.282 60.025 61.300 0.012 0.000 1.015 160 I CB 1.257 39.266 38.000 0.015 0.000 1.233 160 I HN 0.521 nan 8.210 nan 0.000 0.473 161 D N 1.896 122.304 120.400 0.014 0.000 2.531 161 D HA 0.061 4.701 4.640 -0.001 0.000 0.239 161 D C 1.068 177.373 176.300 0.009 0.000 1.144 161 D CA 0.660 54.666 54.000 0.011 0.000 0.869 161 D CB 1.648 42.456 40.800 0.014 0.000 1.160 161 D HN 0.720 nan 8.370 nan 0.000 0.484 162 A N 3.834 126.657 122.820 0.005 0.000 2.070 162 A HA 0.006 4.325 4.320 -0.001 0.000 0.220 162 A C 1.776 179.363 177.584 0.004 0.000 1.159 162 A CA 1.635 53.674 52.037 0.003 0.000 0.656 162 A CB -0.144 18.856 19.000 0.001 0.000 0.800 162 A HN 0.612 nan 8.150 nan 0.000 0.453 163 A N 0.003 122.825 122.820 0.005 0.000 2.423 163 A HA 0.446 4.766 4.320 -0.001 0.000 0.246 163 A C 0.909 178.503 177.584 0.017 0.000 1.278 163 A CA 0.400 52.440 52.037 0.005 0.000 0.903 163 A CB -0.414 18.584 19.000 -0.004 0.000 0.997 163 A HN 0.447 nan 8.150 nan 0.000 0.510 164 S N 1.949 117.665 115.700 0.027 0.000 2.564 164 S HA 0.404 4.873 4.470 -0.001 0.000 0.278 164 S C -2.730 171.898 174.600 0.047 0.000 1.333 164 S CA -1.253 56.980 58.200 0.055 0.000 1.048 164 S CB 0.320 63.554 63.200 0.057 0.000 0.900 164 S HN 0.291 nan 8.310 nan 0.000 0.505 165 P HA 0.181 nan 4.420 nan 0.000 0.271 165 P C 0.691 178.000 177.300 0.015 0.000 1.380 165 P CA -0.284 62.847 63.100 0.052 0.000 0.992 165 P CB 0.195 31.949 31.700 0.090 0.000 1.230 166 L N 2.527 123.755 121.223 0.007 0.000 2.129 166 L HA -0.190 4.149 4.340 -0.001 0.000 0.212 166 L C 2.297 179.164 176.870 -0.004 0.000 1.087 166 L CA 1.614 56.452 54.840 -0.004 0.000 0.757 166 L CB -0.749 41.311 42.059 0.001 0.000 0.896 166 L HN 0.388 nan 8.230 nan 0.000 0.434 167 E N 0.305 120.509 120.200 0.006 0.000 2.516 167 E HA -0.146 4.204 4.350 -0.001 0.000 0.199 167 E C 1.213 177.801 176.600 -0.019 0.000 1.069 167 E CA 0.695 57.100 56.400 0.008 0.000 0.876 167 E CB 0.165 29.876 29.700 0.019 0.000 0.843 167 E HN 0.472 nan 8.360 nan 0.000 0.530 168 K N 0.577 120.942 120.400 -0.059 0.000 2.353 168 K HA 0.074 4.394 4.320 -0.001 0.000 0.206 168 K C 2.205 178.644 176.600 -0.267 0.000 1.191 168 K CA 1.106 57.307 56.287 -0.143 0.000 0.897 168 K CB -0.401 32.012 32.500 -0.146 0.000 1.283 168 K HN 0.133 nan 8.250 nan 0.000 0.477 169 V N 1.308 121.053 119.914 -0.282 0.000 3.383 169 V HA -0.155 3.964 4.120 -0.001 0.000 0.272 169 V C 2.315 178.340 176.094 -0.115 0.000 1.181 169 V CA 1.233 63.367 62.300 -0.277 0.000 1.171 169 V CB -2.083 29.622 31.823 -0.196 0.000 0.800 169 V HN 0.339 nan 8.190 nan 0.000 0.515 170 C N -0.627 118.636 119.300 -0.062 0.000 2.435 170 C HA 0.045 4.505 4.460 -0.001 0.000 0.279 170 C C 2.407 177.412 174.990 0.024 0.000 1.321 170 C CA 0.419 59.437 59.018 -0.001 0.000 1.752 170 C CB -1.688 26.064 27.740 0.019 0.000 1.959 170 C HN 0.551 nan 8.230 nan 0.000 0.500 171 L N 0.894 122.116 121.223 -0.001 0.000 2.261 171 L HA -0.076 4.264 4.340 -0.001 0.000 0.216 171 L C 2.611 179.565 176.870 0.140 0.000 1.114 171 L CA 1.400 56.275 54.840 0.058 0.000 0.777 171 L CB -0.568 41.510 42.059 0.031 0.000 0.910 171 L HN 0.355 nan 8.230 nan 0.000 0.440 172 I N -0.123 120.503 120.570 0.094 0.000 3.001 172 I HA -0.122 4.047 4.170 -0.001 0.000 0.268 172 I C 2.393 178.684 176.117 0.290 0.000 1.267 172 I CA 0.836 62.241 61.300 0.174 0.000 1.472 172 I CB -0.524 37.525 38.000 0.081 0.000 1.089 172 I HN 0.236 nan 8.210 nan 0.000 0.468 173 G N -0.678 108.272 108.800 0.249 0.000 2.534 173 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.217 173 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.217 173 G C 1.111 176.308 174.900 0.495 0.000 1.128 173 G CA 0.839 46.105 45.100 0.275 0.000 0.784 173 G HN 0.468 nan 8.290 nan 0.000 0.542 174 C N -2.592 117.045 119.300 0.561 0.000 3.337 174 C HA 0.491 4.950 4.460 -0.001 0.000 0.136 174 C C 2.870 178.148 174.990 0.480 0.000 2.675 174 C CA 1.420 60.868 59.018 0.716 0.000 0.861 174 C CB -0.346 27.658 27.740 0.439 0.000 1.366 174 C HN 0.414 nan 8.230 nan 0.000 0.677 175 G N 1.173 110.150 108.800 0.295 0.000 2.802 175 G HA2 -0.371 3.588 3.960 -0.001 0.000 0.222 175 G HA3 -0.371 3.588 3.960 -0.001 0.000 0.222 175 G C 1.317 176.310 174.900 0.156 0.000 1.248 175 G CA 1.962 47.183 45.100 0.201 0.000 0.787 175 G HN 0.669 nan 8.290 nan 0.000 0.643 176 F N 2.115 122.091 119.950 0.045 0.000 2.046 176 F HA -0.135 4.392 4.527 -0.001 0.000 0.297 176 F C 3.068 178.834 175.800 -0.056 0.000 1.123 176 F CA 2.320 60.295 58.000 -0.042 0.000 1.199 176 F CB -0.562 38.356 39.000 -0.136 0.000 0.972 176 F HN 0.189 nan 8.300 nan 0.000 0.474 177 S N -0.244 115.380 115.700 -0.126 0.000 2.359 177 S HA -0.218 4.251 4.470 -0.001 0.000 0.224 177 S C 1.955 176.428 174.600 -0.213 0.000 1.035 177 S CA 1.778 59.804 58.200 -0.290 0.000 1.018 177 S CB -0.962 61.923 63.200 -0.524 0.000 0.876 177 S HN 0.514 nan 8.310 nan 0.000 0.448 178 T N 1.876 116.366 114.554 -0.107 0.000 2.607 178 T HA -0.117 4.233 4.350 -0.001 0.000 0.267 178 T C 2.101 176.746 174.700 -0.092 0.000 1.049 178 T CA 1.594 63.688 62.100 -0.009 0.000 1.162 178 T CB -1.147 67.833 68.868 0.187 0.000 0.863 178 T HN 0.563 nan 8.240 nan 0.000 0.424 179 G N -0.225 108.504 108.800 -0.119 0.000 2.514 179 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.217 179 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.217 179 G C 1.405 176.137 174.900 -0.280 0.000 1.198 179 G CA 1.133 46.126 45.100 -0.178 0.000 0.780 179 G HN 0.510 nan 8.290 nan 0.000 0.565 180 Y N 1.799 121.759 120.300 -0.566 0.000 2.145 180 Y HA -0.014 4.536 4.550 -0.000 0.000 0.286 180 Y C 2.937 178.625 175.900 -0.353 0.000 1.145 180 Y CA 1.711 59.472 58.100 -0.566 0.000 1.148 180 Y CB -0.580 37.261 38.460 -1.033 0.000 0.981 180 Y HN 0.149 nan 8.280 nan 0.000 0.507 181 G N -1.562 107.134 108.800 -0.172 0.000 2.422 181 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.218 181 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.218 181 G C 1.886 176.534 174.900 -0.420 0.000 1.146 181 G CA 1.032 45.801 45.100 -0.552 0.000 0.769 181 G HN 0.417 nan 8.290 nan 0.000 0.547 182 S N 0.889 116.427 115.700 -0.269 0.000 2.359 182 S HA -0.081 4.388 4.470 -0.001 0.000 0.224 182 S C 2.763 177.355 174.600 -0.013 0.000 1.035 182 S CA 1.418 59.560 58.200 -0.096 0.000 1.018 182 S CB -0.351 62.848 63.200 -0.002 0.000 0.876 182 S HN 0.601 nan 8.310 nan 0.000 0.448 183 A N 0.684 123.362 122.820 -0.236 0.000 1.854 183 A HA 0.033 4.353 4.320 -0.001 0.000 0.214 183 A C 2.294 179.725 177.584 -0.255 0.000 1.192 183 A CA 1.364 53.249 52.037 -0.253 0.000 0.611 183 A CB -0.736 17.945 19.000 -0.530 0.000 0.832 183 A HN 0.347 nan 8.150 nan 0.000 0.442 184 V N -0.392 119.296 119.914 -0.377 0.000 2.788 184 V HA -0.064 4.056 4.120 -0.001 0.000 0.251 184 V C 2.318 178.270 176.094 -0.236 0.000 1.068 184 V CA 2.187 64.289 62.300 -0.330 0.000 1.090 184 V CB -0.311 31.245 31.823 -0.445 0.000 0.710 184 V HN 0.656 nan 8.190 nan 0.000 0.467 185 K N -0.787 119.449 120.400 -0.274 0.000 2.367 185 K HA 0.091 4.410 4.320 -0.001 0.000 0.198 185 K C 1.837 178.333 176.600 -0.172 0.000 1.132 185 K CA 0.533 56.675 56.287 -0.243 0.000 0.941 185 K CB 0.724 32.969 32.500 -0.424 0.000 1.052 185 K HN 0.215 nan 8.250 nan 0.000 0.507 186 V N 1.034 120.853 119.914 -0.159 0.000 2.374 186 V HA 0.006 4.125 4.120 -0.001 0.000 0.241 186 V C 2.293 178.376 176.094 -0.019 0.000 1.034 186 V CA 1.792 64.047 62.300 -0.075 0.000 1.037 186 V CB -0.118 31.672 31.823 -0.055 0.000 0.682 186 V HN 0.385 nan 8.190 nan 0.000 0.463 187 A N -1.146 121.678 122.820 0.007 0.000 1.929 187 A HA -0.096 4.223 4.320 -0.001 0.000 0.216 187 A C 1.290 178.821 177.584 -0.088 0.000 1.176 187 A CA 1.145 53.192 52.037 0.015 0.000 0.628 187 A CB -0.328 18.693 19.000 0.035 0.000 0.816 187 A HN 0.563 nan 8.150 nan 0.000 0.444 188 K N -0.875 119.423 120.400 -0.169 0.000 3.239 188 K HA -0.106 4.213 4.320 -0.001 0.000 0.270 188 K C -0.473 175.894 176.600 -0.387 0.000 1.049 188 K CA 0.287 56.466 56.287 -0.180 0.000 0.769 188 K CB -2.103 30.367 32.500 -0.050 0.000 1.305 188 K HN 0.271 nan 8.250 nan 0.000 0.469 189 V N 1.414 120.944 119.914 -0.641 0.000 2.752 189 V HA -0.094 4.025 4.120 -0.001 0.000 0.306 189 V C 1.318 177.184 176.094 -0.381 0.000 1.099 189 V CA 1.171 62.913 62.300 -0.930 0.000 1.240 189 V CB 0.785 32.278 31.823 -0.550 0.000 0.887 189 V HN 0.539 nan 8.190 nan 0.000 0.499 190 T N 2.581 117.057 114.554 -0.130 0.000 2.950 190 T HA 0.453 4.802 4.350 -0.001 0.000 0.288 190 T C -0.349 174.381 174.700 0.050 0.000 1.035 190 T CA -0.817 61.305 62.100 0.037 0.000 1.028 190 T CB 1.385 70.354 68.868 0.169 0.000 1.109 190 T HN 0.634 nan 8.240 nan 0.000 0.514 191 Q N -0.066 119.753 119.800 0.032 0.000 2.286 191 Q HA 0.357 4.697 4.340 -0.001 0.000 0.290 191 Q C 1.428 177.456 176.000 0.046 0.000 1.049 191 Q CA 1.396 57.216 55.803 0.030 0.000 0.923 191 Q CB -0.157 28.593 28.738 0.019 0.000 1.183 191 Q HN 1.268 nan 8.270 nan 0.000 0.383 192 G N 2.285 111.112 108.800 0.045 0.000 2.179 192 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.260 192 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.260 192 G C 0.181 175.123 174.900 0.070 0.000 0.977 192 G CA 0.443 45.571 45.100 0.047 0.000 0.641 192 G HN 0.868 nan 8.290 nan 0.000 0.533 193 S N -0.605 115.163 115.700 0.114 0.000 2.617 193 S HA 0.616 5.085 4.470 -0.001 0.000 0.259 193 S C 0.168 174.861 174.600 0.154 0.000 1.301 193 S CA 0.742 59.044 58.200 0.171 0.000 0.984 193 S CB 1.598 65.007 63.200 0.348 0.000 0.954 193 S HN 0.594 nan 8.310 nan 0.000 0.572 194 T N 1.183 115.835 114.554 0.164 0.000 2.779 194 T HA 0.538 4.887 4.350 -0.001 0.000 0.280 194 T C -0.554 174.262 174.700 0.193 0.000 0.987 194 T CA -0.445 61.733 62.100 0.131 0.000 0.966 194 T CB 0.133 69.049 68.868 0.080 0.000 0.933 194 T HN 0.766 nan 8.240 nan 0.000 0.442 195 C N 2.801 122.217 119.300 0.193 0.000 2.529 195 C HA 0.945 5.405 4.460 -0.001 0.000 0.329 195 C C 0.355 175.463 174.990 0.196 0.000 1.194 195 C CA -0.796 58.385 59.018 0.273 0.000 1.779 195 C CB 0.811 28.733 27.740 0.304 0.000 2.322 195 C HN 0.990 nan 8.230 nan 0.000 0.500 196 A N 1.867 124.845 122.820 0.264 0.000 2.353 196 A HA 0.743 5.062 4.320 -0.001 0.000 0.299 196 A C -1.160 176.618 177.584 0.324 0.000 1.089 196 A CA -0.256 51.878 52.037 0.162 0.000 0.736 196 A CB 0.827 19.892 19.000 0.109 0.000 1.195 196 A HN 0.718 nan 8.150 nan 0.000 0.447 197 V N 3.074 123.085 119.914 0.160 0.000 2.350 197 V HA 0.391 4.510 4.120 -0.001 0.000 0.285 197 V C -1.135 175.016 176.094 0.095 0.000 1.014 197 V CA -0.244 62.190 62.300 0.224 0.000 0.831 197 V CB 0.624 32.496 31.823 0.082 0.000 1.000 197 V HN 0.703 nan 8.190 nan 0.000 0.433 198 F N 3.115 123.156 119.950 0.151 0.000 2.371 198 F HA 0.716 5.242 4.527 -0.002 0.000 0.363 198 F C 0.929 176.803 175.800 0.123 0.000 1.122 198 F CA -0.150 57.925 58.000 0.125 0.000 1.129 198 F CB 1.384 40.454 39.000 0.117 0.000 1.173 198 F HN 0.744 nan 8.300 nan 0.000 0.489 199 G N 4.045 112.983 108.800 0.230 0.000 3.434 199 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.686 199 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.686 199 G C -0.767 174.217 174.900 0.140 0.000 1.099 199 G CA -1.098 44.113 45.100 0.184 0.000 0.931 199 G HN 0.674 nan 8.290 nan 0.000 0.520 200 L N 2.642 123.944 121.223 0.131 0.000 3.094 200 L HA 0.453 4.792 4.340 -0.001 0.000 0.254 200 L C 1.627 178.556 176.870 0.098 0.000 1.298 200 L CA 0.171 55.081 54.840 0.117 0.000 1.050 200 L CB 0.183 42.337 42.059 0.157 0.000 1.420 200 L HN 0.750 nan 8.230 nan 0.000 0.548 201 G N -0.716 108.137 108.800 0.088 0.000 2.509 201 G HA2 0.335 4.295 3.960 -0.001 0.000 0.269 201 G HA3 0.335 4.295 3.960 -0.001 0.000 0.269 201 G C 1.064 176.007 174.900 0.072 0.000 1.416 201 G CA 0.199 45.343 45.100 0.072 0.000 1.052 201 G HN 0.221 nan 8.290 nan 0.000 0.542 202 G N -1.294 107.546 108.800 0.067 0.000 2.442 202 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.219 202 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.219 202 G C 1.566 176.514 174.900 0.079 0.000 1.141 202 G CA 1.612 46.758 45.100 0.076 0.000 0.763 202 G HN 0.422 nan 8.290 nan 0.000 0.554 203 V N 1.257 121.215 119.914 0.072 0.000 2.407 203 V HA 0.048 4.167 4.120 -0.001 0.000 0.245 203 V C 3.117 179.224 176.094 0.022 0.000 1.041 203 V CA 1.607 63.940 62.300 0.055 0.000 1.040 203 V CB -1.032 30.836 31.823 0.074 0.000 0.671 203 V HN 0.407 nan 8.190 nan 0.000 0.455 204 G N 0.733 109.560 108.800 0.045 0.000 2.446 204 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.217 204 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.217 204 G C 1.584 176.487 174.900 0.005 0.000 1.168 204 G CA 1.235 46.353 45.100 0.030 0.000 0.771 204 G HN 0.478 nan 8.290 nan 0.000 0.551 205 L N 1.020 122.268 121.223 0.041 0.000 2.079 205 L HA -0.101 4.238 4.340 -0.001 0.000 0.210 205 L C 3.129 180.030 176.870 0.052 0.000 1.081 205 L CA 1.462 56.335 54.840 0.055 0.000 0.752 205 L CB -0.405 41.705 42.059 0.085 0.000 0.896 205 L HN 0.167 nan 8.230 nan 0.000 0.433 206 S N -0.780 114.946 115.700 0.043 0.000 2.428 206 S HA -0.085 4.384 4.470 -0.001 0.000 0.230 206 S C 2.060 176.600 174.600 -0.100 0.000 1.014 206 S CA 0.827 59.038 58.200 0.018 0.000 0.957 206 S CB -0.197 62.968 63.200 -0.057 0.000 0.784 206 S HN 0.164 nan 8.310 nan 0.000 0.499 207 V N 2.353 122.169 119.914 -0.163 0.000 2.307 207 V HA -0.137 3.982 4.120 -0.001 0.000 0.245 207 V C 2.118 178.022 176.094 -0.317 0.000 1.045 207 V CA 1.439 63.526 62.300 -0.353 0.000 1.024 207 V CB -0.625 30.914 31.823 -0.472 0.000 0.651 207 V HN 0.458 nan 8.190 nan 0.000 0.449 208 I N -0.709 119.761 120.570 -0.166 0.000 2.208 208 I HA -0.347 3.822 4.170 -0.001 0.000 0.245 208 I C 2.533 178.621 176.117 -0.048 0.000 1.097 208 I CA 1.888 63.130 61.300 -0.096 0.000 1.363 208 I CB -0.311 37.675 38.000 -0.024 0.000 1.051 208 I HN 0.301 nan 8.210 nan 0.000 0.413 209 M N 0.137 119.754 119.600 0.028 0.000 2.080 209 M HA -0.158 4.321 4.480 -0.001 0.000 0.260 209 M C 2.391 178.730 176.300 0.065 0.000 1.068 209 M CA 2.151 57.539 55.300 0.147 0.000 1.109 209 M CB -0.890 31.913 32.600 0.338 0.000 1.342 209 M HN 0.375 nan 8.290 nan 0.000 0.405 210 G N -0.594 108.101 108.800 -0.174 0.000 2.422 210 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.218 210 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.218 210 G C 1.499 176.183 174.900 -0.360 0.000 1.146 210 G CA 1.000 45.734 45.100 -0.609 0.000 0.769 210 G HN 0.466 nan 8.290 nan 0.000 0.547 211 C N -0.029 119.112 119.300 -0.265 0.000 2.432 211 C HA 0.055 4.515 4.460 -0.001 0.000 0.277 211 C C 2.735 177.672 174.990 -0.088 0.000 1.249 211 C CA 1.213 60.127 59.018 -0.173 0.000 1.725 211 C CB -0.618 27.048 27.740 -0.122 0.000 2.028 211 C HN 0.579 nan 8.230 nan 0.000 0.477 212 K N 1.216 121.588 120.400 -0.047 0.000 2.026 212 K HA -0.113 4.206 4.320 -0.001 0.000 0.208 212 K C 2.075 178.684 176.600 0.016 0.000 1.048 212 K CA 1.634 57.924 56.287 0.005 0.000 0.929 212 K CB -0.325 32.199 32.500 0.040 0.000 0.713 212 K HN 0.383 nan 8.250 nan 0.000 0.439 213 A N 0.673 123.507 122.820 0.024 0.000 1.972 213 A HA -0.049 4.270 4.320 -0.001 0.000 0.219 213 A C 2.180 179.760 177.584 -0.007 0.000 1.169 213 A CA 1.698 53.768 52.037 0.055 0.000 0.635 213 A CB -0.643 18.451 19.000 0.158 0.000 0.810 213 A HN 0.469 nan 8.150 nan 0.000 0.446 214 A N -1.960 120.815 122.820 -0.074 0.000 2.206 214 A HA 0.397 4.717 4.320 -0.001 0.000 0.211 214 A C 1.766 179.328 177.584 -0.037 0.000 1.158 214 A CA 1.286 53.275 52.037 -0.080 0.000 0.761 214 A CB -0.767 18.140 19.000 -0.155 0.000 0.801 214 A HN 1.860 nan 8.150 nan 0.000 0.473 215 G N -2.134 106.658 108.800 -0.014 0.000 2.144 215 G HA2 0.146 4.105 3.960 -0.001 0.000 0.218 215 G HA3 0.146 4.105 3.960 -0.001 0.000 0.218 215 G C 0.415 175.324 174.900 0.015 0.000 0.988 215 G CA 0.162 45.265 45.100 0.006 0.000 0.659 215 G HN 1.554 nan 8.290 nan 0.000 0.522 216 A N -0.052 122.774 122.820 0.010 0.000 2.531 216 A HA 0.700 5.019 4.320 -0.001 0.000 0.236 216 A C 1.635 179.243 177.584 0.039 0.000 1.062 216 A CA 1.203 53.264 52.037 0.039 0.000 0.760 216 A CB 0.488 19.518 19.000 0.051 0.000 0.995 216 A HN 1.796 nan 8.150 nan 0.000 0.501 217 A N 2.659 125.509 122.820 0.049 0.000 1.997 217 A HA 0.243 4.562 4.320 -0.001 0.000 0.212 217 A C 1.131 178.736 177.584 0.035 0.000 1.178 217 A CA 0.583 52.643 52.037 0.037 0.000 0.698 217 A CB 0.138 19.160 19.000 0.037 0.000 0.842 217 A HN 0.769 nan 8.150 nan 0.000 0.458 218 R N -0.982 119.545 120.500 0.046 0.000 2.628 218 R HA 0.695 5.035 4.340 -0.001 0.000 0.288 218 R C -1.783 174.542 176.300 0.042 0.000 0.980 218 R CA -0.351 55.770 56.100 0.034 0.000 0.891 218 R CB 1.872 32.189 30.300 0.029 0.000 1.188 218 R HN 0.193 nan 8.270 nan 0.000 0.450 219 I N 4.378 124.960 120.570 0.020 0.000 2.542 219 I HA 0.290 4.460 4.170 -0.001 0.000 0.278 219 I C -0.666 175.441 176.117 -0.017 0.000 1.069 219 I CA -0.437 60.875 61.300 0.020 0.000 1.100 219 I CB 1.600 39.606 38.000 0.010 0.000 1.204 219 I HN 0.441 nan 8.210 nan 0.000 0.470 220 I N 5.443 125.999 120.570 -0.024 0.000 2.322 220 I HA 0.308 4.477 4.170 -0.001 0.000 0.292 220 I C 1.091 177.132 176.117 -0.126 0.000 1.060 220 I CA 0.017 61.264 61.300 -0.088 0.000 1.309 220 I CB 0.871 38.810 38.000 -0.100 0.000 1.415 220 I HN 0.545 nan 8.210 nan 0.000 0.492 221 G N 5.833 114.537 108.800 -0.160 0.000 2.390 221 G HA2 0.528 4.488 3.960 -0.001 0.000 0.270 221 G HA3 0.528 4.488 3.960 -0.001 0.000 0.270 221 G C -0.581 174.190 174.900 -0.214 0.000 1.211 221 G CA -0.242 44.770 45.100 -0.147 0.000 0.842 221 G HN 0.371 nan 8.290 nan 0.000 0.519 222 V N 2.915 122.721 119.914 -0.179 0.000 2.588 222 V HA 0.601 4.720 4.120 -0.001 0.000 0.304 222 V C -0.769 175.370 176.094 0.075 0.000 1.042 222 V CA -0.738 61.456 62.300 -0.178 0.000 0.877 222 V CB 1.939 33.430 31.823 -0.552 0.000 0.996 222 V HN 0.813 nan 8.190 nan 0.000 0.425 223 D N 2.110 122.672 120.400 0.270 0.000 2.717 223 D HA 0.356 4.995 4.640 -0.001 0.000 0.223 223 D C 0.334 176.763 176.300 0.216 0.000 1.240 223 D CA -0.450 53.709 54.000 0.266 0.000 0.801 223 D CB 2.492 43.480 40.800 0.313 0.000 1.556 223 D HN 0.506 nan 8.370 nan 0.000 0.462 224 I N -0.700 119.943 120.570 0.123 0.000 3.684 224 I HA 0.269 4.439 4.170 -0.001 0.000 0.304 224 I C 0.441 176.544 176.117 -0.023 0.000 1.278 224 I CA -0.019 61.328 61.300 0.078 0.000 1.272 224 I CB -0.034 38.013 38.000 0.078 0.000 1.029 224 I HN -0.061 nan 8.210 nan 0.000 0.458 225 N N 2.867 121.514 118.700 -0.088 0.000 2.626 225 N HA 0.134 4.873 4.740 -0.001 0.000 0.242 225 N C 0.919 176.150 175.510 -0.465 0.000 1.005 225 N CA -0.470 52.474 53.050 -0.177 0.000 0.905 225 N CB 1.173 39.603 38.487 -0.094 0.000 1.128 225 N HN 0.355 nan 8.380 nan 0.000 0.512 226 K N 1.486 121.517 120.400 -0.615 0.000 2.211 226 K HA -0.117 4.203 4.320 -0.001 0.000 0.204 226 K C 0.019 176.204 176.600 -0.691 0.000 1.047 226 K CA 1.254 56.880 56.287 -1.102 0.000 0.935 226 K CB 0.160 32.322 32.500 -0.563 0.000 0.728 226 K HN 0.219 nan 8.250 nan 0.000 0.452 227 D N 1.092 121.296 120.400 -0.328 0.000 2.384 227 D HA -0.073 4.566 4.640 -0.001 0.000 0.222 227 D C 1.214 177.462 176.300 -0.086 0.000 0.976 227 D CA 0.763 54.673 54.000 -0.150 0.000 0.915 227 D CB 0.144 40.893 40.800 -0.085 0.000 0.896 227 D HN 0.249 nan 8.370 nan 0.000 0.523 228 K N -0.159 120.171 120.400 -0.117 0.000 2.400 228 K HA 0.045 4.364 4.320 -0.001 0.000 0.194 228 K C 1.593 178.322 176.600 0.215 0.000 1.033 228 K CA -0.057 56.259 56.287 0.049 0.000 1.021 228 K CB -0.074 32.468 32.500 0.069 0.000 0.808 228 K HN 0.135 nan 8.250 nan 0.000 0.505 229 F N 1.810 121.776 119.950 0.026 0.000 2.126 229 F HA -0.135 4.391 4.527 -0.001 0.000 0.299 229 F C 2.470 178.283 175.800 0.022 0.000 1.096 229 F CA 0.586 58.599 58.000 0.022 0.000 1.255 229 F CB -1.413 37.599 39.000 0.021 0.000 0.997 229 F HN -0.008 nan 8.300 nan 0.000 0.479 230 A N 0.226 123.178 122.820 0.219 0.000 1.859 230 A HA -0.293 4.026 4.320 -0.001 0.000 0.217 230 A C 2.262 179.905 177.584 0.099 0.000 1.198 230 A CA 2.431 54.544 52.037 0.127 0.000 0.629 230 A CB -0.831 18.222 19.000 0.088 0.000 0.830 230 A HN 0.245 nan 8.150 nan 0.000 0.446 231 K N 0.211 120.667 120.400 0.095 0.000 2.097 231 K HA 0.051 4.370 4.320 -0.001 0.000 0.206 231 K C 1.919 178.570 176.600 0.086 0.000 1.049 231 K CA 1.721 58.056 56.287 0.080 0.000 0.933 231 K CB -0.668 31.877 32.500 0.074 0.000 0.717 231 K HN 0.335 nan 8.250 nan 0.000 0.442 232 A N 0.830 123.714 122.820 0.107 0.000 1.908 232 A HA -0.188 4.132 4.320 -0.001 0.000 0.218 232 A C 2.039 179.655 177.584 0.053 0.000 1.181 232 A CA 2.021 54.108 52.037 0.084 0.000 0.627 232 A CB -0.519 18.538 19.000 0.094 0.000 0.818 232 A HN 0.390 nan 8.150 nan 0.000 0.445 233 K N -0.090 120.343 120.400 0.055 0.000 2.057 233 K HA -0.165 4.155 4.320 -0.001 0.000 0.207 233 K C 1.940 178.565 176.600 0.040 0.000 1.049 233 K CA 1.755 58.062 56.287 0.033 0.000 0.931 233 K CB -0.209 32.311 32.500 0.033 0.000 0.714 233 K HN 0.676 nan 8.250 nan 0.000 0.440 234 E N 0.212 120.443 120.200 0.051 0.000 2.118 234 E HA -0.177 4.172 4.350 -0.001 0.000 0.195 234 E C 1.679 178.312 176.600 0.056 0.000 0.992 234 E CA 1.650 58.080 56.400 0.050 0.000 0.804 234 E CB -0.143 29.588 29.700 0.052 0.000 0.741 234 E HN 0.294 nan 8.360 nan 0.000 0.458 235 V N -3.165 116.787 119.914 0.063 0.000 3.646 235 V HA 0.425 4.545 4.120 -0.001 0.000 0.277 235 V C 1.123 177.255 176.094 0.063 0.000 1.274 235 V CA 0.657 63.003 62.300 0.076 0.000 1.164 235 V CB 0.163 32.044 31.823 0.097 0.000 0.926 235 V HN 0.327 nan 8.190 nan 0.000 0.442 236 G N -0.513 108.314 108.800 0.044 0.000 3.110 236 G HA2 0.084 4.043 3.960 -0.001 0.000 0.205 236 G HA3 0.084 4.043 3.960 -0.001 0.000 0.205 236 G C 0.548 175.457 174.900 0.015 0.000 1.019 236 G CA -0.012 45.107 45.100 0.032 0.000 0.826 236 G HN 1.387 nan 8.290 nan 0.000 0.481 237 A N 1.509 124.333 122.820 0.007 0.000 2.566 237 A HA 0.487 4.806 4.320 -0.001 0.000 0.245 237 A C 1.658 179.230 177.584 -0.021 0.000 1.056 237 A CA 1.857 53.885 52.037 -0.017 0.000 0.757 237 A CB 0.105 19.081 19.000 -0.039 0.000 0.979 237 A HN 1.413 nan 8.150 nan 0.000 0.508 238 T N -0.077 114.463 114.554 -0.024 0.000 3.065 238 T HA 0.275 4.624 4.350 -0.001 0.000 0.252 238 T C 0.367 175.042 174.700 -0.042 0.000 1.099 238 T CA 0.929 63.017 62.100 -0.020 0.000 1.063 238 T CB -0.101 68.762 68.868 -0.008 0.000 0.948 238 T HN 0.734 nan 8.240 nan 0.000 0.506 239 E N -1.045 119.109 120.200 -0.076 0.000 2.390 239 E HA 0.586 4.936 4.350 -0.001 0.000 0.280 239 E C -1.805 174.665 176.600 -0.216 0.000 0.992 239 E CA -0.984 55.347 56.400 -0.115 0.000 0.790 239 E CB 2.277 31.923 29.700 -0.091 0.000 1.248 239 E HN 0.161 nan 8.360 nan 0.000 0.447 240 C N 1.573 120.664 119.300 -0.348 0.000 2.609 240 C HA 0.735 5.194 4.460 -0.001 0.000 0.313 240 C C -0.747 173.853 174.990 -0.651 0.000 1.175 240 C CA -0.682 57.923 59.018 -0.689 0.000 1.434 240 C CB 0.949 27.871 27.740 -1.364 0.000 2.005 240 C HN 0.529 nan 8.230 nan 0.000 0.471 241 V N 1.161 120.797 119.914 -0.465 0.000 2.823 241 V HA 0.728 4.847 4.120 -0.001 0.000 0.312 241 V C -0.823 175.373 176.094 0.170 0.000 1.072 241 V CA -0.496 61.758 62.300 -0.077 0.000 0.937 241 V CB 1.998 33.807 31.823 -0.023 0.000 1.013 241 V HN 0.812 nan 8.190 nan 0.000 0.430 242 N N 3.703 122.658 118.700 0.425 0.000 2.479 242 N HA 0.533 5.273 4.740 -0.001 0.000 0.261 242 N C -1.991 173.744 175.510 0.376 0.000 0.979 242 N CA -2.390 50.922 53.050 0.436 0.000 0.930 242 N CB 2.305 41.023 38.487 0.385 0.000 1.172 242 N HN 0.339 nan 8.380 nan 0.000 0.499 243 P HA -0.162 nan 4.420 nan 0.000 0.218 243 P C 0.669 178.126 177.300 0.262 0.000 1.146 243 P CA 1.408 64.666 63.100 0.262 0.000 0.820 243 P CB 0.374 32.176 31.700 0.170 0.000 0.778 244 Q N -1.061 118.850 119.800 0.186 0.000 2.369 244 Q HA -0.112 4.227 4.340 -0.001 0.000 0.206 244 Q C 1.128 177.176 176.000 0.081 0.000 0.963 244 Q CA 0.822 56.695 55.803 0.117 0.000 0.894 244 Q CB -0.341 28.443 28.738 0.076 0.000 0.965 244 Q HN 0.312 nan 8.270 nan 0.000 0.475 245 D N -0.819 119.623 120.400 0.070 0.000 2.323 245 D HA -0.027 4.613 4.640 -0.001 0.000 0.209 245 D C -0.390 175.737 176.300 -0.288 0.000 0.973 245 D CA 0.711 54.633 54.000 -0.131 0.000 0.874 245 D CB 0.227 40.869 40.800 -0.263 0.000 0.930 245 D HN 0.161 nan 8.370 nan 0.000 0.521 246 Y N 0.144 120.467 120.300 0.038 0.000 2.457 246 Y HA 0.311 4.861 4.550 -0.001 0.000 0.333 246 Y C 1.578 177.494 175.900 0.027 0.000 1.119 246 Y CA -0.719 57.399 58.100 0.030 0.000 1.143 246 Y CB 1.544 40.022 38.460 0.029 0.000 1.230 246 Y HN -0.412 nan 8.280 nan 0.000 0.469 247 K N 1.096 121.605 120.400 0.181 0.000 2.356 247 K HA 0.044 4.364 4.320 -0.001 0.000 0.195 247 K C -0.099 176.563 176.600 0.103 0.000 1.037 247 K CA 0.374 56.726 56.287 0.108 0.000 1.014 247 K CB 0.276 32.816 32.500 0.066 0.000 0.815 247 K HN 0.585 nan 8.250 nan 0.000 0.507 248 K N 1.411 121.887 120.400 0.126 0.000 2.156 248 K HA 0.383 4.702 4.320 -0.001 0.000 0.250 248 K C -2.909 173.722 176.600 0.053 0.000 0.955 248 K CA -2.347 53.982 56.287 0.070 0.000 0.855 248 K CB 0.719 33.248 32.500 0.048 0.000 1.101 248 K HN -0.339 nan 8.250 nan 0.000 0.434 249 P HA -0.089 nan 4.420 nan 0.000 0.263 249 P C 0.560 177.853 177.300 -0.012 0.000 1.175 249 P CA -0.134 62.977 63.100 0.019 0.000 0.761 249 P CB 0.256 31.960 31.700 0.008 0.000 0.794 250 I N 3.207 123.778 120.570 0.002 0.000 2.423 250 I HA -0.281 3.889 4.170 -0.001 0.000 0.254 250 I C 2.125 178.227 176.117 -0.025 0.000 1.151 250 I CA 1.579 62.851 61.300 -0.047 0.000 1.421 250 I CB -0.632 37.388 38.000 0.033 0.000 1.079 250 I HN 0.418 nan 8.210 nan 0.000 0.431 251 Q N 0.092 119.906 119.800 0.024 0.000 2.119 251 Q HA -0.242 4.098 4.340 -0.001 0.000 0.201 251 Q C 1.790 177.769 176.000 -0.035 0.000 0.972 251 Q CA 1.859 57.672 55.803 0.016 0.000 0.847 251 Q CB -0.759 27.974 28.738 -0.008 0.000 0.903 251 Q HN 0.615 nan 8.270 nan 0.000 0.433 252 E N 0.934 121.105 120.200 -0.047 0.000 2.047 252 E HA -0.117 4.232 4.350 -0.001 0.000 0.191 252 E C 2.310 178.862 176.600 -0.080 0.000 0.987 252 E CA 1.435 57.802 56.400 -0.055 0.000 0.799 252 E CB -0.042 29.634 29.700 -0.040 0.000 0.752 252 E HN 0.158 nan 8.360 nan 0.000 0.449 253 V N 1.598 121.430 119.914 -0.136 0.000 2.255 253 V HA -0.285 3.834 4.120 -0.001 0.000 0.247 253 V C 2.366 178.360 176.094 -0.167 0.000 1.051 253 V CA 1.683 63.851 62.300 -0.219 0.000 1.018 253 V CB -0.501 30.998 31.823 -0.540 0.000 0.641 253 V HN 0.254 nan 8.190 nan 0.000 0.445 254 L N -0.477 120.660 121.223 -0.142 0.000 2.141 254 L HA -0.153 4.186 4.340 -0.001 0.000 0.209 254 L C 2.610 179.443 176.870 -0.062 0.000 1.094 254 L CA 1.767 56.550 54.840 -0.095 0.000 0.763 254 L CB -0.798 41.225 42.059 -0.059 0.000 0.908 254 L HN 0.378 nan 8.230 nan 0.000 0.437 255 T N -0.793 113.726 114.554 -0.058 0.000 2.708 255 T HA -0.181 4.168 4.350 -0.001 0.000 0.266 255 T C 1.708 176.380 174.700 -0.048 0.000 1.037 255 T CA 1.388 63.455 62.100 -0.055 0.000 1.146 255 T CB -0.137 68.694 68.868 -0.061 0.000 0.865 255 T HN 0.403 nan 8.240 nan 0.000 0.435 256 E N 0.923 121.094 120.200 -0.048 0.000 2.051 256 E HA -0.075 4.275 4.350 -0.001 0.000 0.192 256 E C 2.281 178.863 176.600 -0.029 0.000 0.991 256 E CA 1.079 57.459 56.400 -0.034 0.000 0.799 256 E CB -0.276 29.407 29.700 -0.028 0.000 0.748 256 E HN 0.475 nan 8.360 nan 0.000 0.449 257 M N 0.727 120.303 119.600 -0.040 0.000 2.149 257 M HA -0.135 4.344 4.480 -0.001 0.000 0.261 257 M C 2.131 178.418 176.300 -0.021 0.000 1.064 257 M CA 1.515 56.797 55.300 -0.031 0.000 1.102 257 M CB -0.206 32.364 32.600 -0.050 0.000 1.369 257 M HN 0.046 nan 8.290 nan 0.000 0.408 258 S N -1.029 114.657 115.700 -0.023 0.000 2.577 258 S HA 0.170 4.639 4.470 -0.001 0.000 0.219 258 S C 0.106 174.700 174.600 -0.009 0.000 0.962 258 S CA -0.358 57.835 58.200 -0.011 0.000 0.921 258 S CB -0.779 62.413 63.200 -0.012 0.000 0.789 258 S HN 0.599 nan 8.310 nan 0.000 0.497 259 N N 1.264 119.956 118.700 -0.014 0.000 2.714 259 N HA -0.137 4.602 4.740 -0.001 0.000 0.253 259 N C 0.586 176.086 175.510 -0.017 0.000 1.024 259 N CA 0.248 53.291 53.050 -0.011 0.000 0.726 259 N CB -1.470 37.018 38.487 0.001 0.000 0.908 259 N HN 0.827 nan 8.380 nan 0.000 0.542 260 G N -1.690 107.088 108.800 -0.036 0.000 2.192 260 G HA2 0.325 4.284 3.960 -0.001 0.000 0.193 260 G HA3 0.325 4.284 3.960 -0.001 0.000 0.193 260 G C 0.341 175.186 174.900 -0.092 0.000 0.999 260 G CA -0.013 45.052 45.100 -0.059 0.000 0.659 260 G HN 1.438 nan 8.290 nan 0.000 0.503 261 G N -1.725 107.028 108.800 -0.078 0.000 2.627 261 G HA2 0.495 4.454 3.960 -0.001 0.000 0.680 261 G HA3 0.495 4.454 3.960 -0.001 0.000 0.680 261 G C 0.073 174.927 174.900 -0.077 0.000 1.341 261 G CA 0.187 45.225 45.100 -0.102 0.000 0.835 261 G HN 1.909 nan 8.290 nan 0.000 0.643 262 V N -0.589 119.292 119.914 -0.056 0.000 3.264 262 V HA 0.561 4.680 4.120 -0.001 0.000 0.304 262 V C 1.096 177.145 176.094 -0.075 0.000 1.086 262 V CA 0.759 63.046 62.300 -0.022 0.000 1.090 262 V CB 1.356 33.195 31.823 0.027 0.000 1.112 262 V HN 0.722 nan 8.190 nan 0.000 0.472 263 D N 0.256 120.614 120.400 -0.069 0.000 2.183 263 D HA 0.116 4.755 4.640 -0.001 0.000 0.205 263 D C -0.181 175.663 176.300 -0.761 0.000 0.962 263 D CA 1.686 55.502 54.000 -0.308 0.000 0.849 263 D CB 0.202 40.828 40.800 -0.290 0.000 0.978 263 D HN 0.545 nan 8.370 nan 0.000 0.488 264 F N 0.338 120.291 119.950 0.005 0.000 2.557 264 F HA 0.234 4.760 4.527 -0.001 0.000 0.316 264 F C -0.023 175.694 175.800 -0.138 0.000 1.141 264 F CA -0.984 56.951 58.000 -0.109 0.000 0.922 264 F CB 2.075 41.059 39.000 -0.027 0.000 1.194 264 F HN -0.316 nan 8.300 nan 0.000 0.443 265 S N 1.662 117.271 115.700 -0.153 0.000 2.568 265 S HA 0.888 5.358 4.470 -0.001 0.000 0.293 265 S C -1.369 173.007 174.600 -0.373 0.000 1.089 265 S CA -0.753 57.443 58.200 -0.006 0.000 0.945 265 S CB 1.948 65.210 63.200 0.103 0.000 1.077 265 S HN 0.330 nan 8.310 nan 0.000 0.485 266 F N 0.463 120.559 119.950 0.243 0.000 2.557 266 F HA 0.493 5.020 4.527 -0.001 0.000 0.316 266 F C 0.045 175.975 175.800 0.216 0.000 1.141 266 F CA -0.576 57.537 58.000 0.189 0.000 0.922 266 F CB 1.987 41.074 39.000 0.145 0.000 1.194 266 F HN 0.602 nan 8.300 nan 0.000 0.443 267 E N 3.034 123.395 120.200 0.268 0.000 2.109 267 E HA 0.452 4.801 4.350 -0.001 0.000 0.278 267 E C -0.935 175.791 176.600 0.210 0.000 0.954 267 E CA -0.216 56.292 56.400 0.181 0.000 0.779 267 E CB 1.714 31.443 29.700 0.048 0.000 1.093 267 E HN 0.510 nan 8.360 nan 0.000 0.401 268 V N 6.566 126.619 119.914 0.231 0.000 2.778 268 V HA 0.238 4.357 4.120 -0.001 0.000 0.356 268 V C 0.808 177.005 176.094 0.171 0.000 1.283 268 V CA -0.077 62.333 62.300 0.184 0.000 1.247 268 V CB -0.428 31.494 31.823 0.166 0.000 1.408 268 V HN 0.616 nan 8.190 nan 0.000 0.620 269 I N 0.445 121.116 120.570 0.168 0.000 3.623 269 I HA 0.588 4.758 4.170 -0.001 0.000 0.253 269 I C 1.540 177.753 176.117 0.159 0.000 1.144 269 I CA 0.732 62.129 61.300 0.162 0.000 1.461 269 I CB 0.607 38.706 38.000 0.166 0.000 1.575 269 I HN 0.435 nan 8.210 nan 0.000 0.445 270 G N 2.418 111.291 108.800 0.121 0.000 2.338 270 G HA2 -0.097 3.862 3.960 -0.001 0.000 0.115 270 G HA3 -0.097 3.862 3.960 -0.001 0.000 0.115 270 G C -0.287 174.641 174.900 0.046 0.000 1.053 270 G CA -0.697 44.455 45.100 0.088 0.000 0.733 270 G HN 0.199 nan 8.290 nan 0.000 0.482 271 R N -0.484 120.045 120.500 0.048 0.000 2.599 271 R HA 0.624 4.963 4.340 -0.001 0.000 0.295 271 R C 1.476 177.790 176.300 0.023 0.000 0.963 271 R CA -0.973 55.147 56.100 0.034 0.000 0.883 271 R CB 1.458 31.788 30.300 0.049 0.000 1.171 271 R HN 0.092 nan 8.270 nan 0.000 0.450 272 L N 1.579 122.812 121.223 0.017 0.000 2.017 272 L HA -0.245 4.094 4.340 -0.001 0.000 0.208 272 L C 1.965 178.852 176.870 0.029 0.000 1.073 272 L CA 1.616 56.470 54.840 0.024 0.000 0.745 272 L CB -0.413 41.656 42.059 0.018 0.000 0.894 272 L HN 0.768 nan 8.230 nan 0.000 0.432 273 D N -0.429 119.981 120.400 0.017 0.000 2.123 273 D HA -0.209 4.431 4.640 -0.001 0.000 0.196 273 D C 1.851 178.135 176.300 -0.026 0.000 0.992 273 D CA 2.136 56.139 54.000 0.005 0.000 0.833 273 D CB -0.913 39.896 40.800 0.015 0.000 0.954 273 D HN 0.368 nan 8.370 nan 0.000 0.455 274 T N -1.880 112.655 114.554 -0.032 0.000 2.995 274 T HA 0.008 4.357 4.350 -0.001 0.000 0.269 274 T C 2.208 176.767 174.700 -0.235 0.000 1.091 274 T CA 0.815 62.836 62.100 -0.132 0.000 1.128 274 T CB -0.347 68.496 68.868 -0.043 0.000 0.891 274 T HN 0.098 nan 8.240 nan 0.000 0.492 275 M N 0.933 120.492 119.600 -0.067 0.000 2.077 275 M HA -0.037 4.442 4.480 -0.001 0.000 0.261 275 M C 2.479 178.795 176.300 0.026 0.000 1.070 275 M CA 1.352 56.680 55.300 0.048 0.000 1.125 275 M CB -0.527 32.181 32.600 0.180 0.000 1.339 275 M HN 0.121 nan 8.290 nan 0.000 0.409 276 V N -0.376 119.541 119.914 0.005 0.000 2.295 276 V HA -0.258 3.861 4.120 -0.001 0.000 0.246 276 V C 2.303 178.266 176.094 -0.218 0.000 1.049 276 V CA 2.250 64.481 62.300 -0.115 0.000 1.024 276 V CB -1.239 30.547 31.823 -0.062 0.000 0.648 276 V HN 0.503 nan 8.190 nan 0.000 0.447 277 T N 0.483 114.912 114.554 -0.208 0.000 2.684 277 T HA -0.178 4.171 4.350 -0.001 0.000 0.267 277 T C 2.059 176.555 174.700 -0.340 0.000 1.036 277 T CA 1.807 63.775 62.100 -0.220 0.000 1.148 277 T CB -0.460 68.309 68.868 -0.165 0.000 0.863 277 T HN 0.582 nan 8.240 nan 0.000 0.436 278 A N 0.792 123.242 122.820 -0.616 0.000 1.972 278 A HA -0.006 4.313 4.320 -0.001 0.000 0.219 278 A C 2.217 179.622 177.584 -0.298 0.000 1.169 278 A CA 1.261 52.932 52.037 -0.610 0.000 0.635 278 A CB -0.654 17.914 19.000 -0.721 0.000 0.810 278 A HN 0.459 nan 8.150 nan 0.000 0.446 279 L N -0.292 120.708 121.223 -0.373 0.000 2.072 279 L HA -0.052 4.287 4.340 -0.001 0.000 0.205 279 L C 2.460 179.108 176.870 -0.369 0.000 1.079 279 L CA 2.414 56.953 54.840 -0.502 0.000 0.752 279 L CB -0.417 41.028 42.059 -1.023 0.000 0.906 279 L HN 0.262 nan 8.230 nan 0.000 0.436 280 S N -0.687 114.829 115.700 -0.305 0.000 2.382 280 S HA -0.247 4.222 4.470 -0.001 0.000 0.228 280 S C 2.177 176.683 174.600 -0.156 0.000 1.027 280 S CA 1.321 59.390 58.200 -0.219 0.000 0.991 280 S CB -1.234 61.865 63.200 -0.168 0.000 0.823 280 S HN 0.818 nan 8.310 nan 0.000 0.469 281 C N 2.296 121.532 119.300 -0.107 0.000 2.456 281 C HA 0.183 4.643 4.460 -0.001 0.000 0.279 281 C C 1.684 176.631 174.990 -0.073 0.000 1.427 281 C CA -0.916 58.079 59.018 -0.040 0.000 1.778 281 C CB -2.281 25.519 27.740 0.100 0.000 1.842 281 C HN 0.697 nan 8.230 nan 0.000 0.531 282 C N 1.487 120.710 119.300 -0.128 0.000 2.539 282 C HA 0.388 4.847 4.460 -0.001 0.000 0.392 282 C C 0.632 175.488 174.990 -0.225 0.000 1.269 282 C CA -0.635 58.285 59.018 -0.163 0.000 2.250 282 C CB 0.061 27.690 27.740 -0.185 0.000 2.584 282 C HN 0.676 nan 8.230 nan 0.000 0.589 283 Q N 2.287 121.916 119.800 -0.285 0.000 2.320 283 Q HA -0.053 4.286 4.340 -0.001 0.000 0.311 283 Q C 1.544 177.278 176.000 -0.444 0.000 1.083 283 Q CA 1.188 56.734 55.803 -0.428 0.000 1.001 283 Q CB 0.587 28.897 28.738 -0.714 0.000 1.074 283 Q HN 1.055 nan 8.270 nan 0.000 0.379 284 E N 3.461 123.453 120.200 -0.346 0.000 2.171 284 E HA -0.246 4.104 4.350 -0.001 0.000 0.197 284 E C 0.970 177.410 176.600 -0.268 0.000 0.997 284 E CA 1.538 57.776 56.400 -0.270 0.000 0.810 284 E CB -0.026 29.556 29.700 -0.197 0.000 0.738 284 E HN 0.596 nan 8.360 nan 0.000 0.467 285 A N 0.312 122.920 122.820 -0.353 0.000 1.997 285 A HA 0.040 4.359 4.320 -0.001 0.000 0.212 285 A C 1.215 178.719 177.584 -0.134 0.000 1.178 285 A CA 0.789 52.694 52.037 -0.220 0.000 0.698 285 A CB -0.188 18.733 19.000 -0.133 0.000 0.842 285 A HN 0.574 nan 8.150 nan 0.000 0.458 286 Y N -2.946 117.290 120.300 -0.107 0.000 2.728 286 Y HA 0.533 5.082 4.550 -0.001 0.000 0.256 286 Y C 0.713 176.498 175.900 -0.192 0.000 1.112 286 Y CA -1.229 56.797 58.100 -0.124 0.000 1.240 286 Y CB -0.878 37.516 38.460 -0.110 0.000 1.337 286 Y HN 0.097 nan 8.280 nan 0.000 0.559 287 G N 1.235 109.875 108.800 -0.267 0.000 2.594 287 G HA2 0.448 4.407 3.960 -0.001 0.000 0.243 287 G HA3 0.448 4.407 3.960 -0.001 0.000 0.243 287 G C -1.003 173.768 174.900 -0.213 0.000 1.229 287 G CA -0.119 44.822 45.100 -0.264 0.000 0.843 287 G HN 0.117 nan 8.290 nan 0.000 0.578 288 V N 0.264 120.022 119.914 -0.260 0.000 2.577 288 V HA 0.613 4.732 4.120 -0.001 0.000 0.303 288 V C -0.102 175.919 176.094 -0.122 0.000 1.042 288 V CA -0.720 61.504 62.300 -0.127 0.000 0.872 288 V CB 1.786 33.606 31.823 -0.005 0.000 0.998 288 V HN 0.856 nan 8.190 nan 0.000 0.423 289 S N 3.703 119.365 115.700 -0.063 0.000 2.532 289 S HA 0.793 5.263 4.470 -0.001 0.000 0.299 289 S C -1.116 173.523 174.600 0.064 0.000 1.105 289 S CA -0.441 57.713 58.200 -0.076 0.000 1.018 289 S CB 1.718 64.854 63.200 -0.107 0.000 1.021 289 S HN 0.484 nan 8.310 nan 0.000 0.483 290 V N 6.230 126.099 119.914 -0.074 0.000 2.384 290 V HA 0.497 4.617 4.120 -0.001 0.000 0.287 290 V C -0.187 175.961 176.094 0.091 0.000 1.020 290 V CA -0.647 61.658 62.300 0.008 0.000 0.850 290 V CB 1.326 33.144 31.823 -0.008 0.000 0.987 290 V HN 0.839 nan 8.190 nan 0.000 0.436 291 I N 4.714 125.316 120.570 0.053 0.000 2.342 291 I HA 0.263 4.432 4.170 -0.001 0.000 0.291 291 I C 0.690 176.835 176.117 0.047 0.000 1.010 291 I CA 0.095 61.420 61.300 0.042 0.000 1.308 291 I CB 1.666 39.618 38.000 -0.079 0.000 1.400 291 I HN 0.417 nan 8.210 nan 0.000 0.488 292 V N 4.844 124.814 119.914 0.093 0.000 3.219 292 V HA 0.180 4.300 4.120 -0.001 0.000 0.240 292 V C 1.195 177.343 176.094 0.090 0.000 1.222 292 V CA 0.183 62.541 62.300 0.097 0.000 1.181 292 V CB 0.241 32.147 31.823 0.138 0.000 0.941 292 V HN 0.841 nan 8.190 nan 0.000 0.471 293 G N 0.887 109.746 108.800 0.099 0.000 2.441 293 G HA2 0.384 4.343 3.960 -0.001 0.000 0.243 293 G HA3 0.384 4.343 3.960 -0.001 0.000 0.243 293 G C -0.576 174.366 174.900 0.070 0.000 1.281 293 G CA 0.102 45.268 45.100 0.109 0.000 0.854 293 G HN 0.109 nan 8.290 nan 0.000 0.560 294 V N 5.490 125.464 119.914 0.099 0.000 2.370 294 V HA 0.365 4.484 4.120 -0.001 0.000 0.279 294 V C -1.560 174.497 176.094 -0.061 0.000 1.029 294 V CA -1.171 61.145 62.300 0.027 0.000 0.870 294 V CB 1.602 33.476 31.823 0.085 0.000 0.984 294 V HN 0.716 nan 8.190 nan 0.000 0.451 295 P HA 0.472 nan 4.420 nan 0.000 0.284 295 P C -2.927 174.292 177.300 -0.135 0.000 1.287 295 P CA -2.523 60.522 63.100 -0.092 0.000 0.824 295 P CB 0.362 32.030 31.700 -0.053 0.000 1.180 296 P HA 0.074 nan 4.420 nan 0.000 0.267 296 P C -0.295 176.963 177.300 -0.071 0.000 1.205 296 P CA 0.368 63.405 63.100 -0.104 0.000 0.765 296 P CB -0.217 31.443 31.700 -0.067 0.000 0.828 297 D N 2.294 122.656 120.400 -0.063 0.000 2.583 297 D HA -0.052 4.588 4.640 -0.001 0.000 0.232 297 D C 0.132 176.414 176.300 -0.030 0.000 1.128 297 D CA 1.264 55.240 54.000 -0.039 0.000 0.859 297 D CB -0.015 40.769 40.800 -0.027 0.000 1.169 297 D HN 0.315 nan 8.370 nan 0.000 0.481 298 S N 0.347 116.031 115.700 -0.026 0.000 3.380 298 S HA -0.258 4.211 4.470 -0.001 0.000 0.300 298 S C -0.139 174.448 174.600 -0.022 0.000 1.255 298 S CA 0.678 58.866 58.200 -0.021 0.000 0.963 298 S CB -1.349 61.842 63.200 -0.015 0.000 1.106 298 S HN 0.719 nan 8.310 nan 0.000 0.629 299 Q N 0.634 120.418 119.800 -0.027 0.000 2.256 299 Q HA 0.493 4.832 4.340 -0.001 0.000 0.257 299 Q C -0.380 175.607 176.000 -0.022 0.000 0.936 299 Q CA -0.693 55.097 55.803 -0.021 0.000 0.903 299 Q CB 0.798 29.523 28.738 -0.020 0.000 1.263 299 Q HN 0.215 nan 8.270 nan 0.000 0.440 300 N N 1.310 120.001 118.700 -0.014 0.000 2.487 300 N HA 0.391 5.131 4.740 -0.001 0.000 0.292 300 N C -0.986 174.525 175.510 0.003 0.000 1.108 300 N CA -0.518 52.526 53.050 -0.010 0.000 0.956 300 N CB 0.923 39.406 38.487 -0.006 0.000 1.176 300 N HN 0.357 nan 8.380 nan 0.000 0.484 301 L N -1.351 119.880 121.223 0.014 0.000 2.358 301 L HA 0.783 5.122 4.340 -0.001 0.000 0.268 301 L C 0.289 177.188 176.870 0.049 0.000 1.032 301 L CA -0.581 54.283 54.840 0.040 0.000 0.805 301 L CB 1.157 43.261 42.059 0.076 0.000 1.253 301 L HN 0.303 nan 8.230 nan 0.000 0.452 302 S N 1.509 117.239 115.700 0.050 0.000 2.519 302 S HA 0.893 5.362 4.470 -0.001 0.000 0.309 302 S C -0.637 173.988 174.600 0.042 0.000 1.100 302 S CA -0.608 57.616 58.200 0.039 0.000 1.059 302 S CB 0.577 63.788 63.200 0.020 0.000 1.008 302 S HN 0.847 nan 8.310 nan 0.000 0.478 303 M N 3.342 122.969 119.600 0.044 0.000 2.569 303 M HA 0.606 5.086 4.480 -0.001 0.000 0.279 303 M C -1.234 175.063 176.300 -0.005 0.000 1.253 303 M CA -0.768 54.539 55.300 0.011 0.000 0.867 303 M CB 1.175 33.793 32.600 0.030 0.000 1.727 303 M HN 0.367 nan 8.290 nan 0.000 0.467 304 N N 2.142 120.816 118.700 -0.043 0.000 2.414 304 N HA 0.461 5.200 4.740 -0.001 0.000 0.256 304 N C -2.075 173.403 175.510 -0.053 0.000 1.029 304 N CA -1.962 51.063 53.050 -0.042 0.000 0.948 304 N CB 1.316 39.772 38.487 -0.052 0.000 1.102 304 N HN 0.544 nan 8.380 nan 0.000 0.496 305 P HA -0.126 nan 4.420 nan 0.000 0.223 305 P C 1.279 178.555 177.300 -0.041 0.000 1.144 305 P CA 0.670 63.758 63.100 -0.019 0.000 0.783 305 P CB 0.232 31.933 31.700 0.001 0.000 0.771 306 M N -0.590 118.979 119.600 -0.051 0.000 2.374 306 M HA -0.049 4.430 4.480 -0.001 0.000 0.264 306 M C 1.802 178.050 176.300 -0.086 0.000 1.067 306 M CA 1.422 56.687 55.300 -0.059 0.000 1.103 306 M CB -1.271 31.296 32.600 -0.055 0.000 1.402 306 M HN -0.191 nan 8.290 nan 0.000 0.444 307 L N -1.065 120.088 121.223 -0.116 0.000 2.127 307 L HA -0.223 4.116 4.340 -0.001 0.000 0.211 307 L C 2.013 178.786 176.870 -0.161 0.000 1.089 307 L CA 1.058 55.798 54.840 -0.167 0.000 0.757 307 L CB -0.616 41.295 42.059 -0.247 0.000 0.899 307 L HN 0.369 nan 8.230 nan 0.000 0.434 308 L N -1.694 119.460 121.223 -0.114 0.000 2.253 308 L HA -0.093 4.246 4.340 -0.001 0.000 0.205 308 L C 2.318 179.156 176.870 -0.053 0.000 1.078 308 L CA 0.167 54.963 54.840 -0.074 0.000 0.805 308 L CB -0.272 41.780 42.059 -0.012 0.000 0.963 308 L HN 0.129 nan 8.230 nan 0.000 0.459 309 L N 0.287 121.483 121.223 -0.045 0.000 2.187 309 L HA -0.200 4.139 4.340 -0.001 0.000 0.213 309 L C 2.674 179.518 176.870 -0.043 0.000 1.100 309 L CA 1.747 56.566 54.840 -0.035 0.000 0.765 309 L CB -0.319 41.722 42.059 -0.029 0.000 0.904 309 L HN 0.326 nan 8.230 nan 0.000 0.437 310 S N -1.564 114.099 115.700 -0.063 0.000 2.447 310 S HA 0.143 4.612 4.470 -0.001 0.000 0.233 310 S C 1.562 176.121 174.600 -0.068 0.000 1.006 310 S CA 0.605 58.763 58.200 -0.070 0.000 0.957 310 S CB -0.070 63.072 63.200 -0.096 0.000 0.773 310 S HN 0.620 nan 8.310 nan 0.000 0.507 311 G N 0.568 109.329 108.800 -0.065 0.000 2.370 311 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.174 311 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.174 311 G C 0.099 174.960 174.900 -0.065 0.000 1.002 311 G CA -0.643 44.427 45.100 -0.049 0.000 0.730 311 G HN 0.429 nan 8.290 nan 0.000 0.497 312 R N 0.612 121.050 120.500 -0.103 0.000 2.811 312 R HA 0.461 4.800 4.340 -0.001 0.000 0.265 312 R C -0.274 175.993 176.300 -0.055 0.000 1.026 312 R CA 0.958 56.986 56.100 -0.120 0.000 1.142 312 R CB 0.275 30.464 30.300 -0.186 0.000 1.027 312 R HN 0.134 nan 8.270 nan 0.000 0.465 313 T N 1.469 116.001 114.554 -0.037 0.000 2.792 313 T HA 0.243 4.592 4.350 -0.001 0.000 0.280 313 T C -1.393 173.373 174.700 0.110 0.000 0.990 313 T CA -0.484 61.638 62.100 0.036 0.000 0.960 313 T CB 0.847 69.735 68.868 0.033 0.000 0.939 313 T HN 0.377 nan 8.240 nan 0.000 0.439 314 W N 5.754 127.018 121.300 -0.060 0.000 2.600 314 W HA 0.606 5.265 4.660 -0.002 0.000 0.325 314 W C -0.577 175.908 176.519 -0.058 0.000 1.034 314 W CA -1.552 55.752 57.345 -0.069 0.000 1.226 314 W CB 0.967 30.386 29.460 -0.068 0.000 1.379 314 W HN 0.680 nan 8.180 nan 0.000 0.466 315 K N 3.697 124.167 120.400 0.116 0.000 2.522 315 K HA 0.928 5.247 4.320 -0.001 0.000 0.275 315 K C -0.696 175.835 176.600 -0.114 0.000 1.006 315 K CA -0.993 55.261 56.287 -0.055 0.000 0.890 315 K CB 1.817 34.311 32.500 -0.010 0.000 1.475 315 K HN 0.522 nan 8.250 nan 0.000 0.441 316 G N -0.661 108.059 108.800 -0.134 0.000 2.766 316 G HA2 0.815 4.774 3.960 -0.001 0.000 0.288 316 G HA3 0.815 4.774 3.960 -0.001 0.000 0.288 316 G C -1.747 173.092 174.900 -0.101 0.000 1.408 316 G CA -0.579 44.447 45.100 -0.123 0.000 0.852 316 G HN 0.839 nan 8.290 nan 0.000 0.487 317 A N -0.584 122.185 122.820 -0.086 0.000 2.599 317 A HA 0.609 4.928 4.320 -0.001 0.000 0.294 317 A C -1.581 175.979 177.584 -0.039 0.000 1.055 317 A CA -0.558 51.431 52.037 -0.080 0.000 0.683 317 A CB 1.082 20.049 19.000 -0.056 0.000 1.278 317 A HN 0.704 nan 8.150 nan 0.000 0.412 318 I N 1.378 121.930 120.570 -0.029 0.000 2.385 318 I HA 0.408 4.577 4.170 -0.001 0.000 0.294 318 I C 0.572 176.855 176.117 0.277 0.000 0.988 318 I CA -0.160 61.204 61.300 0.107 0.000 1.265 318 I CB 0.629 38.666 38.000 0.061 0.000 1.388 318 I HN 0.925 nan 8.210 nan 0.000 0.480 319 F N 5.962 126.020 119.950 0.179 0.000 2.943 319 F HA -0.235 4.291 4.527 -0.001 0.000 0.258 319 F C 1.321 177.203 175.800 0.137 0.000 0.995 319 F CA 0.787 58.895 58.000 0.179 0.000 0.896 319 F CB -1.201 37.778 39.000 -0.036 0.000 0.821 319 F HN 0.905 nan 8.300 nan 0.000 0.828 320 G N 0.618 109.389 108.800 -0.047 0.000 2.296 320 G HA2 0.070 4.030 3.960 -0.001 0.000 0.282 320 G HA3 0.070 4.030 3.960 -0.001 0.000 0.282 320 G C 2.204 176.838 174.900 -0.442 0.000 1.014 320 G CA 1.308 46.249 45.100 -0.266 0.000 0.812 320 G HN 2.450 nan 8.290 nan 0.000 0.508 321 G N -2.250 106.422 108.800 -0.214 0.000 2.184 321 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.264 321 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.264 321 G C 0.401 175.217 174.900 -0.141 0.000 0.975 321 G CA 0.480 45.471 45.100 -0.182 0.000 0.642 321 G HN 1.111 nan 8.290 nan 0.000 0.536 322 F N 1.832 121.768 119.950 -0.023 0.000 2.495 322 F HA 0.383 4.909 4.527 -0.001 0.000 0.365 322 F C 1.359 177.242 175.800 0.138 0.000 1.090 322 F CA -0.214 57.795 58.000 0.016 0.000 1.235 322 F CB 0.712 39.629 39.000 -0.139 0.000 1.119 322 F HN -0.066 nan 8.300 nan 0.000 0.562 323 K N 2.769 123.369 120.400 0.334 0.000 2.363 323 K HA 0.072 4.391 4.320 -0.001 0.000 0.289 323 K C 1.209 177.951 176.600 0.236 0.000 1.063 323 K CA 0.154 56.574 56.287 0.222 0.000 0.967 323 K CB 0.656 33.249 32.500 0.156 0.000 0.987 323 K HN 0.806 nan 8.250 nan 0.000 0.473 324 S N 3.636 119.462 115.700 0.211 0.000 2.359 324 S HA -0.286 4.183 4.470 -0.001 0.000 0.222 324 S C 1.920 176.572 174.600 0.087 0.000 1.038 324 S CA 1.227 59.528 58.200 0.168 0.000 1.051 324 S CB -0.166 62.984 63.200 -0.082 0.000 0.944 324 S HN 0.643 nan 8.310 nan 0.000 0.433 325 K N 1.039 121.461 120.400 0.037 0.000 2.063 325 K HA -0.136 4.183 4.320 -0.001 0.000 0.208 325 K C 1.635 178.258 176.600 0.037 0.000 1.048 325 K CA 1.803 58.104 56.287 0.023 0.000 0.928 325 K CB -0.226 32.279 32.500 0.008 0.000 0.713 325 K HN 0.398 nan 8.250 nan 0.000 0.442 326 D N -0.687 119.745 120.400 0.054 0.000 2.162 326 D HA -0.045 4.594 4.640 -0.001 0.000 0.203 326 D C 1.742 178.069 176.300 0.045 0.000 0.967 326 D CA 1.116 55.147 54.000 0.052 0.000 0.840 326 D CB 0.078 40.919 40.800 0.068 0.000 0.972 326 D HN 0.145 nan 8.370 nan 0.000 0.482 327 S N 0.007 115.733 115.700 0.043 0.000 2.478 327 S HA 0.009 4.479 4.470 -0.001 0.000 0.222 327 S C 2.275 176.811 174.600 -0.107 0.000 1.008 327 S CA -0.051 58.110 58.200 -0.064 0.000 0.928 327 S CB 0.120 63.175 63.200 -0.241 0.000 0.781 327 S HN 0.025 nan 8.310 nan 0.000 0.518 328 V N 3.271 123.178 119.914 -0.012 0.000 2.255 328 V HA -0.122 3.997 4.120 -0.001 0.000 0.247 328 V C -0.643 175.460 176.094 0.016 0.000 1.051 328 V CA 1.932 64.245 62.300 0.021 0.000 1.018 328 V CB -1.643 30.228 31.823 0.080 0.000 0.641 328 V HN 0.320 nan 8.190 nan 0.000 0.445 329 P HA -0.154 nan 4.420 nan 0.000 0.216 329 P C 1.543 178.859 177.300 0.026 0.000 1.150 329 P CA 1.499 64.612 63.100 0.022 0.000 0.837 329 P CB -0.053 31.659 31.700 0.020 0.000 0.786 330 K N -0.775 119.636 120.400 0.019 0.000 2.103 330 K HA -0.008 4.311 4.320 -0.001 0.000 0.204 330 K C 2.063 178.699 176.600 0.060 0.000 1.052 330 K CA 0.953 57.260 56.287 0.033 0.000 0.945 330 K CB -0.631 31.887 32.500 0.030 0.000 0.722 330 K HN 0.144 nan 8.250 nan 0.000 0.443 331 L N 0.650 121.896 121.223 0.039 0.000 2.083 331 L HA -0.182 4.157 4.340 -0.001 0.000 0.209 331 L C 2.275 179.292 176.870 0.244 0.000 1.083 331 L CA 0.796 55.732 54.840 0.160 0.000 0.752 331 L CB -0.381 41.691 42.059 0.021 0.000 0.899 331 L HN -0.024 nan 8.230 nan 0.000 0.433 332 V N -0.136 119.851 119.914 0.122 0.000 2.270 332 V HA -0.283 3.836 4.120 -0.001 0.000 0.245 332 V C 2.765 178.907 176.094 0.080 0.000 1.043 332 V CA 1.740 64.104 62.300 0.106 0.000 1.014 332 V CB -0.922 30.937 31.823 0.060 0.000 0.645 332 V HN 0.477 nan 8.190 nan 0.000 0.447 333 A N 0.227 123.074 122.820 0.045 0.000 1.884 333 A HA -0.331 3.988 4.320 -0.001 0.000 0.219 333 A C 1.979 179.541 177.584 -0.036 0.000 1.197 333 A CA 2.406 54.447 52.037 0.006 0.000 0.637 333 A CB -0.855 18.152 19.000 0.011 0.000 0.827 333 A HN 0.563 nan 8.150 nan 0.000 0.450 334 D N -1.377 119.022 120.400 -0.002 0.000 2.149 334 D HA -0.137 4.502 4.640 -0.001 0.000 0.198 334 D C 1.577 177.663 176.300 -0.357 0.000 0.990 334 D CA 1.296 55.255 54.000 -0.068 0.000 0.839 334 D CB -0.442 40.437 40.800 0.132 0.000 0.948 334 D HN 0.507 nan 8.370 nan 0.000 0.460 335 F N 1.120 120.676 119.950 -0.657 0.000 2.134 335 F HA -0.177 4.349 4.527 -0.002 0.000 0.299 335 F C 2.095 177.594 175.800 -0.502 0.000 1.097 335 F CA 1.038 58.430 58.000 -1.014 0.000 1.264 335 F CB -0.146 38.404 39.000 -0.751 0.000 1.001 335 F HN -0.200 nan 8.300 nan 0.000 0.479 336 M N 0.622 120.005 119.600 -0.362 0.000 2.149 336 M HA -0.108 4.372 4.480 -0.001 0.000 0.261 336 M C 2.280 178.369 176.300 -0.352 0.000 1.064 336 M CA 1.552 56.658 55.300 -0.322 0.000 1.102 336 M CB -2.064 30.467 32.600 -0.116 0.000 1.369 336 M HN 0.298 nan 8.290 nan 0.000 0.408 337 A N -1.179 121.462 122.820 -0.298 0.000 2.238 337 A HA 0.036 4.355 4.320 -0.001 0.000 0.208 337 A C 1.325 178.742 177.584 -0.279 0.000 1.177 337 A CA 0.608 52.508 52.037 -0.229 0.000 0.804 337 A CB -0.455 18.462 19.000 -0.139 0.000 0.823 337 A HN 0.547 nan 8.150 nan 0.000 0.482 338 K N -1.689 118.440 120.400 -0.451 0.000 3.281 338 K HA -0.164 4.156 4.320 -0.001 0.000 0.295 338 K C 0.787 177.220 176.600 -0.278 0.000 1.233 338 K CA 1.091 57.130 56.287 -0.414 0.000 0.866 338 K CB -0.930 31.402 32.500 -0.280 0.000 1.265 338 K HN 0.369 nan 8.250 nan 0.000 0.482 339 K N -0.255 119.979 120.400 -0.277 0.000 2.288 339 K HA 0.003 4.322 4.320 -0.001 0.000 0.201 339 K C 0.744 177.387 176.600 0.072 0.000 1.048 339 K CA 1.398 57.648 56.287 -0.062 0.000 0.956 339 K CB -0.073 32.451 32.500 0.039 0.000 0.746 339 K HN 0.403 nan 8.250 nan 0.000 0.461 340 F N -2.285 117.633 119.950 -0.053 0.000 2.686 340 F HA 0.671 5.197 4.527 -0.001 0.000 0.311 340 F C -1.249 174.534 175.800 -0.028 0.000 1.128 340 F CA -1.999 55.981 58.000 -0.032 0.000 0.946 340 F CB 0.801 39.722 39.000 -0.132 0.000 1.336 340 F HN -0.225 nan 8.300 nan 0.000 0.457 341 A N 1.477 124.458 122.820 0.267 0.000 2.340 341 A HA 0.807 5.126 4.320 -0.001 0.000 0.331 341 A C -0.457 177.267 177.584 0.234 0.000 1.140 341 A CA -0.712 51.457 52.037 0.220 0.000 0.801 341 A CB 1.234 20.321 19.000 0.146 0.000 1.234 341 A HN 0.993 nan 8.150 nan 0.000 0.469 342 L N 0.099 121.461 121.223 0.232 0.000 2.609 342 L HA 0.104 4.443 4.340 -0.001 0.000 0.230 342 L C 1.063 177.975 176.870 0.070 0.000 1.064 342 L CA 0.111 54.981 54.840 0.051 0.000 0.873 342 L CB -0.075 41.865 42.059 -0.198 0.000 1.139 342 L HN 0.659 nan 8.230 nan 0.000 0.490 343 D N 1.235 121.697 120.400 0.103 0.000 2.133 343 D HA -0.150 4.489 4.640 -0.001 0.000 0.195 343 D C -0.715 175.621 176.300 0.060 0.000 0.997 343 D CA 1.463 55.506 54.000 0.071 0.000 0.840 343 D CB -1.222 39.618 40.800 0.067 0.000 0.947 343 D HN 0.251 nan 8.370 nan 0.000 0.452 344 P HA -0.060 nan 4.420 nan 0.000 0.222 344 P C 1.479 178.824 177.300 0.074 0.000 1.147 344 P CA 0.779 63.922 63.100 0.071 0.000 0.790 344 P CB -0.078 31.674 31.700 0.086 0.000 0.780 345 L N -1.625 119.648 121.223 0.083 0.000 2.375 345 L HA 0.105 4.444 4.340 -0.001 0.000 0.215 345 L C 1.207 178.115 176.870 0.063 0.000 1.108 345 L CA 0.162 55.051 54.840 0.082 0.000 0.830 345 L CB -0.510 41.607 42.059 0.098 0.000 0.959 345 L HN -0.134 nan 8.230 nan 0.000 0.457 346 I N 1.142 121.742 120.570 0.049 0.000 2.347 346 I HA -0.001 4.168 4.170 -0.001 0.000 0.294 346 I C 1.306 177.439 176.117 0.027 0.000 1.090 346 I CA 0.041 61.364 61.300 0.038 0.000 1.314 346 I CB 0.893 38.908 38.000 0.024 0.000 1.423 346 I HN 0.135 nan 8.210 nan 0.000 0.503 347 T N 0.525 115.112 114.554 0.056 0.000 2.990 347 T HA 0.197 4.546 4.350 -0.001 0.000 0.250 347 T C 0.397 174.980 174.700 -0.195 0.000 1.041 347 T CA 0.202 62.291 62.100 -0.018 0.000 1.010 347 T CB 0.044 68.956 68.868 0.072 0.000 1.003 347 T HN 0.538 nan 8.240 nan 0.000 0.499 348 H N -0.619 118.441 119.070 -0.017 0.000 2.930 348 H HA 0.735 5.290 4.556 -0.001 0.000 0.371 348 H C -1.527 173.784 175.328 -0.029 0.000 1.169 348 H CA -0.686 55.348 56.048 -0.024 0.000 1.157 348 H CB 2.349 32.091 29.762 -0.035 0.000 1.789 348 H HN 0.046 nan 8.280 nan 0.000 0.547 349 V N 3.777 123.742 119.914 0.085 0.000 2.588 349 V HA 0.491 4.610 4.120 -0.001 0.000 0.304 349 V C -0.713 175.393 176.094 0.020 0.000 1.042 349 V CA -0.586 61.735 62.300 0.035 0.000 0.877 349 V CB 1.694 33.523 31.823 0.011 0.000 0.996 349 V HN 0.485 nan 8.190 nan 0.000 0.425 350 L N 5.558 126.773 121.223 -0.013 0.000 2.415 350 L HA 0.624 4.963 4.340 -0.001 0.000 0.256 350 L C -2.646 174.182 176.870 -0.070 0.000 1.010 350 L CA -1.932 52.885 54.840 -0.039 0.000 0.826 350 L CB 3.541 45.565 42.059 -0.060 0.000 1.405 350 L HN 0.399 nan 8.230 nan 0.000 0.410 351 P HA 0.028 nan 4.420 nan 0.000 0.275 351 P C 0.559 177.780 177.300 -0.132 0.000 1.228 351 P CA -0.263 62.787 63.100 -0.084 0.000 0.786 351 P CB 0.733 32.401 31.700 -0.053 0.000 0.927 352 F N 3.249 122.957 119.950 -0.404 0.000 2.147 352 F HA -0.255 4.271 4.527 -0.001 0.000 0.301 352 F C 1.620 177.229 175.800 -0.319 0.000 1.084 352 F CA 2.009 59.690 58.000 -0.531 0.000 1.268 352 F CB -0.761 37.723 39.000 -0.860 0.000 1.009 352 F HN 0.300 nan 8.300 nan 0.000 0.486 353 E N -0.019 119.946 120.200 -0.392 0.000 2.265 353 E HA -0.174 4.175 4.350 -0.001 0.000 0.196 353 E C 1.522 177.916 176.600 -0.343 0.000 0.996 353 E CA 1.155 57.310 56.400 -0.407 0.000 0.832 353 E CB -0.278 29.325 29.700 -0.162 0.000 0.756 353 E HN 0.329 nan 8.360 nan 0.000 0.491 354 K N 0.324 120.563 120.400 -0.269 0.000 2.520 354 K HA 0.192 4.511 4.320 -0.001 0.000 0.205 354 K C 1.290 177.762 176.600 -0.214 0.000 1.035 354 K CA -0.183 55.989 56.287 -0.192 0.000 1.188 354 K CB -0.017 32.409 32.500 -0.124 0.000 0.894 354 K HN 0.134 nan 8.250 nan 0.000 0.497 355 I N 0.776 121.139 120.570 -0.345 0.000 2.151 355 I HA -0.436 3.733 4.170 -0.001 0.000 0.243 355 I C 1.433 177.507 176.117 -0.072 0.000 1.080 355 I CA 1.562 62.676 61.300 -0.309 0.000 1.339 355 I CB 0.077 37.712 38.000 -0.609 0.000 1.039 355 I HN 0.387 nan 8.210 nan 0.000 0.409 356 N N 0.670 119.338 118.700 -0.053 0.000 2.149 356 N HA -0.250 4.489 4.740 -0.001 0.000 0.188 356 N C 1.750 177.298 175.510 0.064 0.000 1.019 356 N CA 1.530 54.613 53.050 0.056 0.000 0.857 356 N CB -0.361 38.132 38.487 0.011 0.000 0.997 356 N HN 0.550 nan 8.380 nan 0.000 0.426 357 E N 0.161 120.355 120.200 -0.010 0.000 2.051 357 E HA -0.113 4.236 4.350 -0.001 0.000 0.192 357 E C 1.967 178.536 176.600 -0.051 0.000 0.991 357 E CA 1.051 57.431 56.400 -0.032 0.000 0.799 357 E CB -0.214 29.451 29.700 -0.058 0.000 0.748 357 E HN 0.392 nan 8.360 nan 0.000 0.449 358 G N 0.079 108.838 108.800 -0.068 0.000 2.422 358 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.218 358 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.218 358 G C 1.253 176.065 174.900 -0.147 0.000 1.146 358 G CA 0.457 45.472 45.100 -0.142 0.000 0.769 358 G HN 0.168 nan 8.290 nan 0.000 0.547 359 F N 1.392 121.290 119.950 -0.087 0.000 2.206 359 F HA 0.049 4.576 4.527 -0.001 0.000 0.298 359 F C 2.376 178.158 175.800 -0.029 0.000 1.090 359 F CA 1.232 59.220 58.000 -0.020 0.000 1.323 359 F CB 0.052 39.096 39.000 0.072 0.000 1.028 359 F HN 0.064 nan 8.300 nan 0.000 0.492 360 D N 0.140 120.600 120.400 0.100 0.000 2.144 360 D HA -0.117 4.523 4.640 -0.001 0.000 0.200 360 D C 2.441 178.723 176.300 -0.031 0.000 0.978 360 D CA 1.018 55.038 54.000 0.033 0.000 0.833 360 D CB -0.464 40.342 40.800 0.011 0.000 0.961 360 D HN 0.253 nan 8.370 nan 0.000 0.470 361 L N 0.137 121.301 121.223 -0.099 0.000 2.056 361 L HA -0.128 4.211 4.340 -0.001 0.000 0.207 361 L C 2.415 179.203 176.870 -0.136 0.000 1.078 361 L CA 0.457 55.191 54.840 -0.177 0.000 0.749 361 L CB -0.314 41.514 42.059 -0.385 0.000 0.901 361 L HN 0.059 nan 8.230 nan 0.000 0.433 362 L N 0.011 121.155 121.223 -0.132 0.000 2.027 362 L HA -0.171 4.168 4.340 -0.001 0.000 0.206 362 L C 2.712 179.563 176.870 -0.031 0.000 1.074 362 L CA 1.661 56.442 54.840 -0.099 0.000 0.745 362 L CB -0.376 41.587 42.059 -0.160 0.000 0.898 362 L HN 0.051 nan 8.230 nan 0.000 0.433 363 R N -0.578 119.925 120.500 0.005 0.000 2.120 363 R HA -0.100 4.240 4.340 -0.001 0.000 0.234 363 R C 2.327 178.637 176.300 0.017 0.000 1.123 363 R CA 1.347 57.467 56.100 0.034 0.000 0.975 363 R CB -0.520 29.819 30.300 0.064 0.000 0.866 363 R HN 0.650 nan 8.270 nan 0.000 0.446 364 S N -1.123 114.576 115.700 -0.002 0.000 2.522 364 S HA 0.085 4.554 4.470 -0.001 0.000 0.227 364 S C 1.527 176.124 174.600 -0.005 0.000 0.986 364 S CA 0.604 58.802 58.200 -0.004 0.000 0.929 364 S CB 0.574 63.767 63.200 -0.012 0.000 0.769 364 S HN 0.512 nan 8.310 nan 0.000 0.529 365 G N 1.090 109.885 108.800 -0.008 0.000 2.213 365 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.236 365 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.236 365 G C 0.666 175.566 174.900 0.000 0.000 0.991 365 G CA 0.331 45.430 45.100 -0.001 0.000 0.629 365 G HN 0.551 nan 8.290 nan 0.000 0.517 366 E N 0.683 120.879 120.200 -0.007 0.000 2.106 366 E HA 0.102 4.452 4.350 -0.001 0.000 0.192 366 E C 1.758 178.397 176.600 0.066 0.000 0.984 366 E CA 1.147 57.562 56.400 0.024 0.000 0.806 366 E CB -0.023 29.686 29.700 0.015 0.000 0.750 366 E HN 0.716 nan 8.360 nan 0.000 0.458 367 S N -0.721 114.980 115.700 0.001 0.000 2.747 367 S HA 0.370 4.839 4.470 -0.001 0.000 0.300 367 S C 0.686 175.314 174.600 0.047 0.000 1.121 367 S CA -0.942 57.297 58.200 0.065 0.000 0.995 367 S CB 1.509 64.647 63.200 -0.103 0.000 1.113 367 S HN -0.089 nan 8.310 nan 0.000 0.547 368 I N -0.264 120.355 120.570 0.082 0.000 4.728 368 I HA 0.383 4.552 4.170 -0.001 0.000 0.233 368 I C 0.378 176.516 176.117 0.034 0.000 1.004 368 I CA 0.347 61.682 61.300 0.057 0.000 1.677 368 I CB -0.447 37.595 38.000 0.071 0.000 1.509 368 I HN 0.478 nan 8.210 nan 0.000 0.463 369 R N 1.248 121.776 120.500 0.048 0.000 2.393 369 R HA 0.434 4.773 4.340 -0.001 0.000 0.315 369 R C -0.987 175.331 176.300 0.030 0.000 0.952 369 R CA -0.338 55.774 56.100 0.020 0.000 0.842 369 R CB 1.364 31.683 30.300 0.031 0.000 1.163 369 R HN 0.169 nan 8.270 nan 0.000 0.450 370 T N 4.399 118.938 114.554 -0.025 0.000 2.799 370 T HA 0.441 4.790 4.350 -0.001 0.000 0.286 370 T C 0.439 175.124 174.700 -0.025 0.000 0.973 370 T CA -0.369 61.722 62.100 -0.014 0.000 1.035 370 T CB 0.683 69.486 68.868 -0.108 0.000 0.932 370 T HN 0.191 nan 8.240 nan 0.000 0.469 371 I N 4.330 124.901 120.570 0.001 0.000 2.336 371 I HA 0.350 4.520 4.170 -0.001 0.000 0.292 371 I C 0.049 176.152 176.117 -0.022 0.000 0.991 371 I CA -0.778 60.522 61.300 -0.000 0.000 1.227 371 I CB 1.170 39.177 38.000 0.012 0.000 1.366 371 I HN 0.468 nan 8.210 nan 0.000 0.466 372 L N 6.281 127.484 121.223 -0.032 0.000 2.275 372 L HA 0.417 4.756 4.340 -0.001 0.000 0.288 372 L C 0.208 176.996 176.870 -0.137 0.000 1.046 372 L CA -0.393 54.386 54.840 -0.102 0.000 0.805 372 L CB 1.403 43.386 42.059 -0.127 0.000 1.193 372 L HN 0.633 nan 8.230 nan 0.000 0.426 373 T N -0.205 114.256 114.554 -0.156 0.000 2.855 373 T HA 0.615 4.964 4.350 -0.001 0.000 0.281 373 T C -0.248 174.313 174.700 -0.230 0.000 1.007 373 T CA -0.602 61.446 62.100 -0.087 0.000 1.009 373 T CB 1.518 70.386 68.868 0.001 0.000 0.983 373 T HN 0.050 nan 8.240 nan 0.000 0.455 374 F N 0.000 119.940 119.950 -0.016 0.000 2.286 374 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 374 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 374 F CB 0.000 38.902 39.000 -0.163 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574