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 1p1r_1_A 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 0.000 174.587 174.600 -0.022 0.000 1.055 1 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 2 T N 1.052 115.586 114.554 -0.033 0.000 3.086 2 T HA 0.675 5.044 4.350 0.032 0.000 0.250 2 T C 0.807 175.470 174.700 -0.062 0.000 1.074 2 T CA 0.496 62.557 62.100 -0.066 0.000 0.988 2 T CB 0.156 68.948 68.868 -0.125 0.000 0.988 2 T HN 0.978 nan 8.240 nan 0.000 0.530 3 A N 0.936 123.733 122.820 -0.038 0.000 2.540 3 A HA 0.512 4.851 4.320 0.032 0.000 0.239 3 A C 1.753 179.314 177.584 -0.038 0.000 1.061 3 A CA 0.298 52.314 52.037 -0.035 0.000 0.758 3 A CB -1.060 17.927 19.000 -0.023 0.000 0.991 3 A HN 1.413 nan 8.150 nan 0.000 0.502 4 G N 1.603 110.379 108.800 -0.041 0.000 2.184 4 G HA2 -0.239 3.740 3.960 0.032 0.000 0.264 4 G HA3 -0.239 3.740 3.960 0.032 0.000 0.264 4 G C 0.208 175.084 174.900 -0.040 0.000 0.975 4 G CA 0.982 46.060 45.100 -0.038 0.000 0.642 4 G HN 0.878 nan 8.290 nan 0.000 0.536 5 K N -0.230 120.139 120.400 -0.051 0.000 2.267 5 K HA 0.632 4.971 4.320 0.032 0.000 0.246 5 K C 0.220 176.780 176.600 -0.067 0.000 0.954 5 K CA -1.030 55.226 56.287 -0.052 0.000 0.824 5 K CB 2.752 35.220 32.500 -0.053 0.000 1.167 5 K HN 0.004 nan 8.250 nan 0.000 0.431 6 V N 3.293 123.175 119.914 -0.053 0.000 2.585 6 V HA 0.051 4.190 4.120 0.032 0.000 0.296 6 V C 0.355 176.401 176.094 -0.079 0.000 1.035 6 V CA 0.162 62.430 62.300 -0.054 0.000 1.084 6 V CB 0.033 31.840 31.823 -0.026 0.000 0.953 6 V HN 0.550 nan 8.190 nan 0.000 0.483 7 I N 5.680 126.180 120.570 -0.116 0.000 2.353 7 I HA 0.331 4.520 4.170 0.032 0.000 0.293 7 I C 0.358 176.431 176.117 -0.074 0.000 0.992 7 I CA -0.398 60.798 61.300 -0.173 0.000 1.268 7 I CB 1.091 38.843 38.000 -0.414 0.000 1.387 7 I HN 0.534 nan 8.210 nan 0.000 0.478 8 K N 6.317 126.693 120.400 -0.040 0.000 2.234 8 K HA 0.533 4.872 4.320 0.032 0.000 0.277 8 K C -0.755 175.879 176.600 0.058 0.000 1.038 8 K CA -0.448 55.853 56.287 0.025 0.000 0.888 8 K CB 1.251 33.771 32.500 0.032 0.000 1.091 8 K HN 0.777 nan 8.250 nan 0.000 0.467 9 C N 0.272 119.640 119.300 0.114 0.000 3.336 9 C HA 0.543 5.022 4.460 0.032 0.000 0.339 9 C C -1.382 173.721 174.990 0.189 0.000 1.468 9 C CA -1.357 57.768 59.018 0.179 0.000 1.287 9 C CB 1.332 29.246 27.740 0.290 0.000 1.682 9 C HN 0.519 nan 8.230 nan 0.000 0.451 10 K N 1.141 121.679 120.400 0.230 0.000 2.143 10 K HA 0.793 5.132 4.320 0.032 0.000 0.272 10 K C -0.018 176.784 176.600 0.336 0.000 1.001 10 K CA 0.300 56.751 56.287 0.273 0.000 0.915 10 K CB 1.545 34.244 32.500 0.331 0.000 1.047 10 K HN 1.194 nan 8.250 nan 0.000 0.458 11 A N 0.766 123.771 122.820 0.308 0.000 2.566 11 A HA 0.728 5.067 4.320 0.032 0.000 0.292 11 A C -1.353 176.406 177.584 0.292 0.000 1.112 11 A CA -0.742 51.502 52.037 0.344 0.000 0.707 11 A CB 1.629 20.673 19.000 0.074 0.000 1.302 11 A HN 0.583 nan 8.150 nan 0.000 0.409 12 A N 0.913 123.933 122.820 0.334 0.000 2.294 12 A HA 0.578 4.917 4.320 0.032 0.000 0.316 12 A C -0.390 177.263 177.584 0.116 0.000 1.359 12 A CA -0.285 51.818 52.037 0.109 0.000 0.956 12 A CB -0.392 18.531 19.000 -0.128 0.000 1.155 12 A HN 1.101 nan 8.150 nan 0.000 0.544 13 V N 3.469 123.384 119.914 0.000 0.000 2.481 13 V HA 0.293 4.433 4.120 0.032 0.000 0.286 13 V C -0.094 175.860 176.094 -0.233 0.000 1.042 13 V CA -0.480 61.668 62.300 -0.253 0.000 0.928 13 V CB 1.356 32.808 31.823 -0.618 0.000 0.986 13 V HN 0.764 nan 8.190 nan 0.000 0.462 14 L N 4.470 125.542 121.223 -0.251 0.000 2.264 14 L HA 0.422 4.781 4.340 0.032 0.000 0.287 14 L C 0.009 176.705 176.870 -0.290 0.000 1.039 14 L CA 0.289 54.964 54.840 -0.274 0.000 0.829 14 L CB 0.806 42.698 42.059 -0.278 0.000 1.211 14 L HN 0.733 nan 8.230 nan 0.000 0.427 15 W N 2.456 123.708 121.300 -0.080 0.000 2.576 15 W HA 0.195 4.876 4.660 0.034 0.000 0.275 15 W C 0.434 176.920 176.519 -0.055 0.000 1.241 15 W CA -0.081 57.237 57.345 -0.045 0.000 1.328 15 W CB 0.450 29.888 29.460 -0.038 0.000 1.092 15 W HN 0.399 nan 8.180 nan 0.000 0.586 16 E N -0.369 119.898 120.200 0.111 0.000 2.390 16 E HA 0.133 4.502 4.350 0.032 0.000 0.277 16 E C -0.965 175.600 176.600 -0.060 0.000 0.939 16 E CA -0.830 55.590 56.400 0.034 0.000 0.769 16 E CB 2.017 31.741 29.700 0.040 0.000 1.251 16 E HN -0.122 nan 8.360 nan 0.000 0.450 17 E N 1.415 121.580 120.200 -0.059 0.000 2.437 17 E HA -0.054 4.315 4.350 0.032 0.000 0.263 17 E C -0.516 176.029 176.600 -0.092 0.000 1.030 17 E CA 0.638 56.986 56.400 -0.085 0.000 0.934 17 E CB 0.290 29.959 29.700 -0.052 0.000 0.943 17 E HN 0.411 nan 8.360 nan 0.000 0.444 18 K N 0.570 120.900 120.400 -0.117 0.000 3.192 18 K HA -0.171 4.168 4.320 0.032 0.000 0.278 18 K C -0.623 175.910 176.600 -0.112 0.000 1.164 18 K CA 0.730 56.958 56.287 -0.097 0.000 0.816 18 K CB -0.683 31.784 32.500 -0.054 0.000 1.256 18 K HN 0.310 nan 8.250 nan 0.000 0.497 19 K N -0.166 120.131 120.400 -0.172 0.000 2.395 19 K HA 0.464 4.804 4.320 0.032 0.000 0.247 19 K C -2.680 173.755 176.600 -0.276 0.000 0.973 19 K CA -2.215 53.973 56.287 -0.165 0.000 0.828 19 K CB 1.518 33.951 32.500 -0.111 0.000 1.272 19 K HN -0.255 nan 8.250 nan 0.000 0.439 20 P HA 0.113 nan 4.420 nan 0.000 0.269 20 P C -0.415 176.713 177.300 -0.287 0.000 1.215 20 P CA -0.070 62.901 63.100 -0.215 0.000 0.780 20 P CB 0.196 31.848 31.700 -0.081 0.000 0.898 21 F N -0.077 119.750 119.950 -0.205 0.000 2.553 21 F HA 0.129 4.675 4.527 0.033 0.000 0.356 21 F C 1.525 177.264 175.800 -0.101 0.000 1.142 21 F CA 0.594 58.482 58.000 -0.186 0.000 1.322 21 F CB 0.187 39.017 39.000 -0.284 0.000 1.126 21 F HN 0.107 nan 8.300 nan 0.000 0.599 22 S N 4.207 119.991 115.700 0.140 0.000 2.438 22 S HA 0.453 4.943 4.470 0.032 0.000 0.316 22 S C -0.484 174.177 174.600 0.102 0.000 1.084 22 S CA -0.837 57.451 58.200 0.146 0.000 1.107 22 S CB -0.135 63.255 63.200 0.318 0.000 0.981 22 S HN 0.404 nan 8.310 nan 0.000 0.466 23 I N 6.294 126.884 120.570 0.033 0.000 2.347 23 I HA 0.286 4.475 4.170 0.032 0.000 0.294 23 I C 0.569 176.728 176.117 0.071 0.000 1.090 23 I CA 0.195 61.493 61.300 -0.003 0.000 1.314 23 I CB -0.288 37.642 38.000 -0.117 0.000 1.423 23 I HN 0.790 nan 8.210 nan 0.000 0.503 24 E N 4.703 124.973 120.200 0.116 0.000 2.460 24 E HA 0.426 4.795 4.350 0.032 0.000 0.277 24 E C -1.046 175.639 176.600 0.141 0.000 1.010 24 E CA -1.010 55.471 56.400 0.134 0.000 0.838 24 E CB 1.484 31.288 29.700 0.175 0.000 1.448 24 E HN 0.394 nan 8.360 nan 0.000 0.462 25 E N 1.102 121.381 120.200 0.131 0.000 2.324 25 E HA 0.273 4.642 4.350 0.032 0.000 0.271 25 E C -0.421 176.255 176.600 0.127 0.000 1.028 25 E CA -0.613 55.862 56.400 0.125 0.000 0.890 25 E CB 1.081 30.844 29.700 0.105 0.000 1.004 25 E HN 0.435 nan 8.360 nan 0.000 0.431 26 V N 0.936 120.925 119.914 0.124 0.000 3.046 26 V HA 0.579 4.718 4.120 0.032 0.000 0.316 26 V C -0.724 175.449 176.094 0.132 0.000 1.104 26 V CA -0.908 61.467 62.300 0.124 0.000 1.006 26 V CB 1.894 33.775 31.823 0.098 0.000 1.058 26 V HN 0.709 nan 8.190 nan 0.000 0.440 27 E N 1.116 121.399 120.200 0.139 0.000 2.158 27 E HA 0.634 5.003 4.350 0.032 0.000 0.271 27 E C -1.446 175.238 176.600 0.141 0.000 0.911 27 E CA -0.741 55.724 56.400 0.108 0.000 0.767 27 E CB 2.336 32.082 29.700 0.077 0.000 1.120 27 E HN 0.601 nan 8.360 nan 0.000 0.405 28 V N 2.647 122.616 119.914 0.091 0.000 2.357 28 V HA 0.402 4.541 4.120 0.032 0.000 0.284 28 V C 0.315 176.385 176.094 -0.040 0.000 1.018 28 V CA -0.740 61.590 62.300 0.049 0.000 0.841 28 V CB 1.145 33.024 31.823 0.094 0.000 0.991 28 V HN 0.814 nan 8.190 nan 0.000 0.437 29 A N 8.507 131.285 122.820 -0.070 0.000 2.406 29 A HA 0.632 4.971 4.320 0.032 0.000 0.243 29 A C -2.076 175.464 177.584 -0.074 0.000 1.082 29 A CA -1.011 50.989 52.037 -0.062 0.000 0.786 29 A CB -0.115 18.852 19.000 -0.056 0.000 1.029 29 A HN 0.641 nan 8.150 nan 0.000 0.495 30 P HA 0.226 nan 4.420 nan 0.000 0.272 30 P C -2.718 174.548 177.300 -0.056 0.000 1.230 30 P CA -1.287 61.778 63.100 -0.059 0.000 0.788 30 P CB -0.294 31.375 31.700 -0.051 0.000 0.949 31 P HA 0.146 nan 4.420 nan 0.000 0.271 31 P C -0.076 177.195 177.300 -0.047 0.000 1.216 31 P CA 0.258 63.329 63.100 -0.048 0.000 0.771 31 P CB 0.843 32.520 31.700 -0.038 0.000 0.864 32 K N 1.505 121.878 120.400 -0.046 0.000 2.488 32 K HA 0.528 4.868 4.320 0.032 0.000 0.255 32 K C 0.477 177.048 176.600 -0.048 0.000 1.036 32 K CA -0.817 55.444 56.287 -0.042 0.000 0.990 32 K CB 0.303 32.783 32.500 -0.033 0.000 1.304 32 K HN 0.474 nan 8.250 nan 0.000 0.505 33 A N 0.873 123.663 122.820 -0.050 0.000 2.567 33 A HA -0.025 4.314 4.320 0.032 0.000 0.240 33 A C -0.444 177.124 177.584 -0.027 0.000 1.053 33 A CA 0.498 52.474 52.037 -0.100 0.000 0.755 33 A CB -0.877 18.094 19.000 -0.048 0.000 0.978 33 A HN 0.910 nan 8.150 nan 0.000 0.507 34 H N -0.543 118.510 119.070 -0.028 0.000 2.861 34 H HA -0.160 4.414 4.556 0.030 0.000 0.289 34 H C -0.036 175.271 175.328 -0.034 0.000 1.176 34 H CA 1.530 57.560 56.048 -0.029 0.000 1.146 34 H CB -1.546 28.198 29.762 -0.029 0.000 1.330 34 H HN 0.865 nan 8.280 nan 0.000 0.379 35 E N -0.242 119.970 120.200 0.019 0.000 2.281 35 E HA 0.696 5.066 4.350 0.032 0.000 0.262 35 E C -0.559 176.034 176.600 -0.012 0.000 0.933 35 E CA -1.148 55.251 56.400 -0.002 0.000 0.809 35 E CB 3.073 32.759 29.700 -0.024 0.000 1.242 35 E HN -0.012 nan 8.360 nan 0.000 0.418 36 V N 1.583 121.492 119.914 -0.009 0.000 2.569 36 V HA 0.358 4.497 4.120 0.032 0.000 0.301 36 V C -0.624 175.472 176.094 0.003 0.000 1.044 36 V CA -0.759 61.538 62.300 -0.004 0.000 0.874 36 V CB 1.764 33.589 31.823 0.002 0.000 1.002 36 V HN 0.537 nan 8.190 nan 0.000 0.424 37 R N 4.498 125.004 120.500 0.010 0.000 2.265 37 R HA 0.739 5.098 4.340 0.032 0.000 0.319 37 R C -1.181 175.156 176.300 0.063 0.000 1.006 37 R CA -0.372 55.750 56.100 0.037 0.000 0.880 37 R CB 0.929 31.248 30.300 0.031 0.000 1.077 37 R HN 0.715 nan 8.270 nan 0.000 0.454 38 I N 3.836 124.446 120.570 0.067 0.000 2.433 38 I HA 0.268 4.458 4.170 0.032 0.000 0.292 38 I C -0.260 175.818 176.117 -0.065 0.000 1.001 38 I CA -0.871 60.432 61.300 0.005 0.000 1.119 38 I CB 2.008 39.986 38.000 -0.035 0.000 1.289 38 I HN 0.474 nan 8.210 nan 0.000 0.438 39 K N 6.347 126.642 120.400 -0.175 0.000 2.285 39 K HA 0.342 4.682 4.320 0.032 0.000 0.286 39 K C -0.436 175.865 176.600 -0.499 0.000 1.072 39 K CA -0.647 55.293 56.287 -0.578 0.000 0.913 39 K CB 0.777 33.002 32.500 -0.459 0.000 1.067 39 K HN 0.458 nan 8.250 nan 0.000 0.479 40 M N 4.413 123.580 119.600 -0.723 0.000 2.238 40 M HA 0.021 4.520 4.480 0.032 0.000 0.347 40 M C 0.130 176.097 176.300 -0.556 0.000 1.173 40 M CA 0.290 55.150 55.300 -0.734 0.000 1.147 40 M CB 1.481 33.275 32.600 -1.345 0.000 1.547 40 M HN 0.562 nan 8.290 nan 0.000 0.455 41 V N 2.568 122.364 119.914 -0.197 0.000 2.908 41 V HA 0.537 4.676 4.120 0.032 0.000 0.240 41 V C 0.221 176.469 176.094 0.256 0.000 1.117 41 V CA 0.800 63.119 62.300 0.032 0.000 1.133 41 V CB 0.260 32.081 31.823 -0.003 0.000 0.857 41 V HN 0.897 nan 8.190 nan 0.000 0.478 42 A N -0.955 121.997 122.820 0.221 0.000 2.574 42 A HA 0.733 5.072 4.320 0.032 0.000 0.297 42 A C -0.722 177.007 177.584 0.240 0.000 1.062 42 A CA -0.130 52.048 52.037 0.234 0.000 0.686 42 A CB 2.079 21.141 19.000 0.103 0.000 1.285 42 A HN 0.041 nan 8.150 nan 0.000 0.403 43 T N 0.440 115.142 114.554 0.247 0.000 2.952 43 T HA 0.640 5.009 4.350 0.032 0.000 0.305 43 T C 0.176 174.970 174.700 0.158 0.000 1.064 43 T CA 0.351 62.589 62.100 0.228 0.000 1.008 43 T CB 1.179 70.288 68.868 0.401 0.000 1.078 43 T HN 1.658 nan 8.240 nan 0.000 0.459 44 G N 2.866 111.724 108.800 0.096 0.000 2.476 44 G HA2 0.617 4.596 3.960 0.032 0.000 0.286 44 G HA3 0.617 4.596 3.960 0.032 0.000 0.286 44 G C -0.384 174.560 174.900 0.072 0.000 1.177 44 G CA -0.685 44.443 45.100 0.045 0.000 0.870 44 G HN 0.838 nan 8.290 nan 0.000 0.528 45 I N 1.047 121.597 120.570 -0.032 0.000 2.306 45 I HA 0.190 4.379 4.170 0.032 0.000 0.288 45 I C 0.321 176.363 176.117 -0.126 0.000 1.036 45 I CA -0.427 60.789 61.300 -0.140 0.000 1.221 45 I CB 0.895 38.591 38.000 -0.506 0.000 1.385 45 I HN 0.354 nan 8.210 nan 0.000 0.472 46 C N 6.205 125.495 119.300 -0.016 0.000 2.364 46 C HA 0.368 4.847 4.460 0.032 0.000 0.356 46 C C 2.039 177.049 174.990 0.034 0.000 1.201 46 C CA -0.591 58.445 59.018 0.031 0.000 2.227 46 C CB 1.339 29.147 27.740 0.114 0.000 2.387 46 C HN 0.948 nan 8.230 nan 0.000 0.546 47 R N 2.264 122.746 120.500 -0.031 0.000 2.127 47 R HA -0.073 4.287 4.340 0.032 0.000 0.238 47 R C 2.108 178.230 176.300 -0.297 0.000 1.134 47 R CA 2.441 58.447 56.100 -0.157 0.000 0.975 47 R CB -0.701 29.485 30.300 -0.190 0.000 0.865 47 R HN 0.844 nan 8.270 nan 0.000 0.447 48 S N 0.733 116.372 115.700 -0.103 0.000 2.400 48 S HA -0.117 4.372 4.470 0.032 0.000 0.232 48 S C 1.146 175.850 174.600 0.174 0.000 1.025 48 S CA 1.386 59.590 58.200 0.006 0.000 0.993 48 S CB -0.271 62.930 63.200 0.001 0.000 0.808 48 S HN 0.456 nan 8.310 nan 0.000 0.478 49 D N 1.160 121.756 120.400 0.326 0.000 2.117 49 D HA -0.112 4.547 4.640 0.032 0.000 0.198 49 D C 1.630 178.202 176.300 0.454 0.000 0.982 49 D CA 1.113 55.363 54.000 0.416 0.000 0.828 49 D CB -0.413 40.816 40.800 0.715 0.000 0.967 49 D HN 0.374 nan 8.370 nan 0.000 0.464 50 D N -0.005 120.690 120.400 0.492 0.000 2.178 50 D HA -0.177 4.482 4.640 0.032 0.000 0.201 50 D C 1.830 178.273 176.300 0.238 0.000 0.980 50 D CA 1.014 55.265 54.000 0.418 0.000 0.842 50 D CB 0.077 41.073 40.800 0.328 0.000 0.948 50 D HN 0.130 nan 8.370 nan 0.000 0.472 51 H N -0.623 118.539 119.070 0.154 0.000 2.421 51 H HA -0.036 4.539 4.556 0.032 0.000 0.298 51 H C 2.267 177.611 175.328 0.026 0.000 1.087 51 H CA 0.868 56.963 56.048 0.080 0.000 1.330 51 H CB -0.476 29.331 29.762 0.076 0.000 1.388 51 H HN 0.134 nan 8.280 nan 0.000 0.526 52 V N 0.200 120.181 119.914 0.111 0.000 2.358 52 V HA -0.189 3.951 4.120 0.032 0.000 0.246 52 V C 2.665 178.721 176.094 -0.062 0.000 1.047 52 V CA 1.282 63.553 62.300 -0.049 0.000 1.035 52 V CB -0.622 31.040 31.823 -0.268 0.000 0.658 52 V HN 0.204 nan 8.190 nan 0.000 0.452 53 V N 1.024 120.905 119.914 -0.055 0.000 2.343 53 V HA -0.205 3.934 4.120 0.032 0.000 0.247 53 V C 2.568 178.620 176.094 -0.069 0.000 1.051 53 V CA 2.273 64.485 62.300 -0.147 0.000 1.036 53 V CB -0.837 30.848 31.823 -0.229 0.000 0.654 53 V HN 0.753 nan 8.190 nan 0.000 0.451 54 S N -0.071 115.639 115.700 0.015 0.000 2.522 54 S HA 0.183 4.672 4.470 0.032 0.000 0.227 54 S C 1.729 176.336 174.600 0.011 0.000 0.986 54 S CA 0.818 59.035 58.200 0.028 0.000 0.929 54 S CB 0.247 63.501 63.200 0.091 0.000 0.769 54 S HN 1.227 nan 8.310 nan 0.000 0.529 55 G N 0.385 109.187 108.800 0.003 0.000 2.162 55 G HA2 -0.316 3.663 3.960 0.032 0.000 0.260 55 G HA3 -0.316 3.663 3.960 0.032 0.000 0.260 55 G C 0.748 175.640 174.900 -0.013 0.000 0.976 55 G CA 0.685 45.780 45.100 -0.008 0.000 0.655 55 G HN 0.505 nan 8.290 nan 0.000 0.533 56 T N -0.650 113.896 114.554 -0.013 0.000 2.746 56 T HA 0.048 4.417 4.350 0.032 0.000 0.267 56 T C 0.971 175.617 174.700 -0.089 0.000 1.039 56 T CA 1.523 63.562 62.100 -0.101 0.000 1.142 56 T CB 0.027 68.738 68.868 -0.262 0.000 0.866 56 T HN 0.470 nan 8.240 nan 0.000 0.444 57 L N 2.238 123.462 121.223 0.000 0.000 2.280 57 L HA 0.500 4.860 4.340 0.032 0.000 0.287 57 L C -0.905 175.992 176.870 0.046 0.000 1.023 57 L CA -0.595 54.273 54.840 0.046 0.000 0.819 57 L CB 1.265 43.412 42.059 0.147 0.000 1.212 57 L HN -0.152 nan 8.230 nan 0.000 0.420 58 V N 4.688 124.623 119.914 0.034 0.000 2.432 58 V HA 0.611 4.750 4.120 0.032 0.000 0.275 58 V C 0.304 176.425 176.094 0.044 0.000 1.043 58 V CA -0.116 62.196 62.300 0.021 0.000 0.925 58 V CB 1.181 33.008 31.823 0.007 0.000 0.985 58 V HN 0.888 nan 8.190 nan 0.000 0.466 59 T N 6.066 120.633 114.554 0.022 0.000 2.889 59 T HA 0.516 4.885 4.350 0.032 0.000 0.315 59 T C -2.954 171.707 174.700 -0.065 0.000 1.291 59 T CA -1.343 60.778 62.100 0.033 0.000 1.028 59 T CB 2.176 71.149 68.868 0.176 0.000 1.235 59 T HN 0.415 nan 8.240 nan 0.000 0.491 60 P HA 0.306 nan 4.420 nan 0.000 0.265 60 P C -0.802 176.320 177.300 -0.298 0.000 1.193 60 P CA -0.136 62.729 63.100 -0.391 0.000 0.765 60 P CB 0.302 31.452 31.700 -0.917 0.000 0.823 61 L N 4.907 126.068 121.223 -0.104 0.000 2.322 61 L HA 0.551 4.910 4.340 0.032 0.000 0.269 61 L C -1.847 175.153 176.870 0.216 0.000 1.012 61 L CA -2.252 52.616 54.840 0.046 0.000 0.815 61 L CB 1.588 43.656 42.059 0.016 0.000 1.295 61 L HN 0.264 nan 8.230 nan 0.000 0.438 62 P HA 0.211 nan 4.420 nan 0.000 0.274 62 P C -1.073 176.241 177.300 0.023 0.000 1.237 62 P CA -0.181 62.932 63.100 0.022 0.000 0.793 62 P CB 2.257 33.873 31.700 -0.141 0.000 0.977 63 V N 1.978 121.820 119.914 -0.121 0.000 3.087 63 V HA 0.394 4.533 4.120 0.032 0.000 0.306 63 V C -0.776 175.229 176.094 -0.148 0.000 1.187 63 V CA -1.065 61.202 62.300 -0.056 0.000 0.999 63 V CB 2.195 34.009 31.823 -0.016 0.000 1.049 63 V HN 0.343 nan 8.190 nan 0.000 0.431 64 I N 5.739 126.209 120.570 -0.166 0.000 2.291 64 I HA 0.565 4.754 4.170 0.032 0.000 0.290 64 I C 0.821 176.918 176.117 -0.032 0.000 1.050 64 I CA 0.080 61.275 61.300 -0.175 0.000 1.245 64 I CB 1.194 38.880 38.000 -0.523 0.000 1.405 64 I HN 0.812 nan 8.210 nan 0.000 0.478 65 A N 4.970 127.795 122.820 0.008 0.000 2.445 65 A HA 0.851 5.190 4.320 0.032 0.000 0.270 65 A C 0.632 177.914 177.584 -0.503 0.000 1.495 65 A CA 0.146 52.083 52.037 -0.168 0.000 0.840 65 A CB -0.160 18.745 19.000 -0.159 0.000 1.472 65 A HN 0.990 nan 8.150 nan 0.000 0.541 66 G N -1.771 106.488 108.800 -0.901 0.000 3.190 66 G HA2 0.201 4.180 3.960 0.032 0.000 0.686 66 G HA3 0.201 4.180 3.960 0.032 0.000 0.686 66 G C -0.233 174.571 174.900 -0.159 0.000 1.033 66 G CA 0.414 44.744 45.100 -1.283 0.000 0.797 66 G HN 2.223 nan 8.290 nan 0.000 0.567 67 H N 0.124 119.102 119.070 -0.153 0.000 3.854 67 H HA 0.279 4.854 4.556 0.030 0.000 0.264 67 H C 0.221 175.575 175.328 0.044 0.000 1.170 67 H CA 0.487 56.513 56.048 -0.037 0.000 1.167 67 H CB 0.720 30.395 29.762 -0.144 0.000 1.558 67 H HN 0.622 nan 8.280 nan 0.000 0.751 68 E N 1.620 121.573 120.200 -0.412 0.000 2.121 68 E HA 0.631 5.000 4.350 0.032 0.000 0.255 68 E C -1.122 175.455 176.600 -0.037 0.000 0.906 68 E CA -0.557 55.736 56.400 -0.179 0.000 0.745 68 E CB 0.789 30.318 29.700 -0.284 0.000 1.155 68 E HN 0.498 nan 8.360 nan 0.000 0.424 69 A N 2.732 125.565 122.820 0.021 0.000 2.581 69 A HA 0.900 5.240 4.320 0.032 0.000 0.290 69 A C -1.641 175.958 177.584 0.026 0.000 1.119 69 A CA -0.213 51.847 52.037 0.039 0.000 0.670 69 A CB 1.591 20.614 19.000 0.039 0.000 1.280 69 A HN 0.613 nan 8.150 nan 0.000 0.425 70 A N -0.878 121.952 122.820 0.017 0.000 2.572 70 A HA 0.978 5.317 4.320 0.032 0.000 0.295 70 A C -0.097 177.466 177.584 -0.035 0.000 1.072 70 A CA 0.086 52.120 52.037 -0.004 0.000 0.691 70 A CB 1.448 20.449 19.000 0.002 0.000 1.291 70 A HN 2.566 nan 8.150 nan 0.000 0.404 71 G N -0.493 108.276 108.800 -0.051 0.000 2.634 71 G HA2 0.607 4.586 3.960 0.032 0.000 0.309 71 G HA3 0.607 4.586 3.960 0.032 0.000 0.309 71 G C -1.701 173.160 174.900 -0.064 0.000 1.299 71 G CA -0.523 44.522 45.100 -0.091 0.000 0.798 71 G HN 0.790 nan 8.290 nan 0.000 0.490 72 I N 0.467 120.989 120.570 -0.079 0.000 2.465 72 I HA 0.354 4.543 4.170 0.032 0.000 0.291 72 I C -0.037 176.061 176.117 -0.032 0.000 1.014 72 I CA -1.052 60.221 61.300 -0.045 0.000 1.093 72 I CB 2.335 40.312 38.000 -0.038 0.000 1.267 72 I HN 0.157 nan 8.210 nan 0.000 0.431 73 V N 5.869 125.776 119.914 -0.011 0.000 2.529 73 V HA -0.031 4.109 4.120 0.032 0.000 0.292 73 V C 1.306 177.414 176.094 0.023 0.000 1.028 73 V CA 0.344 62.646 62.300 0.004 0.000 1.074 73 V CB 0.784 32.609 31.823 0.003 0.000 0.958 73 V HN 0.868 nan 8.190 nan 0.000 0.481 74 E N 3.439 123.670 120.200 0.053 0.000 2.102 74 E HA 0.006 4.375 4.350 0.032 0.000 0.190 74 E C 0.707 177.331 176.600 0.040 0.000 0.971 74 E CA 1.100 57.548 56.400 0.081 0.000 0.821 74 E CB 0.732 30.545 29.700 0.188 0.000 0.777 74 E HN 0.843 nan 8.360 nan 0.000 0.460 75 S N -0.320 115.396 115.700 0.026 0.000 2.587 75 S HA 0.559 5.048 4.470 0.032 0.000 0.269 75 S C -0.503 174.093 174.600 -0.006 0.000 1.154 75 S CA -0.896 57.306 58.200 0.003 0.000 0.824 75 S CB 1.052 64.247 63.200 -0.009 0.000 1.118 75 S HN 0.249 nan 8.310 nan 0.000 0.462 76 I N -0.775 119.785 120.570 -0.018 0.000 2.689 76 I HA 0.918 5.107 4.170 0.032 0.000 0.299 76 I C 0.378 176.468 176.117 -0.044 0.000 1.059 76 I CA -1.053 60.231 61.300 -0.027 0.000 1.055 76 I CB 1.616 39.601 38.000 -0.026 0.000 1.243 76 I HN 0.867 nan 8.210 nan 0.000 0.425 77 G N 2.690 111.456 108.800 -0.057 0.000 2.616 77 G HA2 0.270 4.249 3.960 0.032 0.000 0.268 77 G HA3 0.270 4.249 3.960 0.032 0.000 0.268 77 G C -0.585 174.240 174.900 -0.125 0.000 1.213 77 G CA -0.534 44.517 45.100 -0.081 0.000 0.926 77 G HN 0.860 nan 8.290 nan 0.000 0.523 78 E N -0.922 119.191 120.200 -0.144 0.000 2.452 78 E HA 0.352 4.722 4.350 0.032 0.000 0.261 78 E C 1.370 177.762 176.600 -0.347 0.000 0.987 78 E CA 1.437 57.730 56.400 -0.179 0.000 0.926 78 E CB 0.230 29.846 29.700 -0.140 0.000 0.934 78 E HN 0.992 nan 8.360 nan 0.000 0.452 79 G N 2.409 111.035 108.800 -0.290 0.000 2.199 79 G HA2 -0.277 3.702 3.960 0.032 0.000 0.254 79 G HA3 -0.277 3.702 3.960 0.032 0.000 0.254 79 G C 0.208 174.960 174.900 -0.246 0.000 0.982 79 G CA 0.081 44.956 45.100 -0.376 0.000 0.632 79 G HN 0.536 nan 8.290 nan 0.000 0.529 80 V N 1.992 121.796 119.914 -0.183 0.000 2.585 80 V HA 0.419 4.559 4.120 0.032 0.000 0.296 80 V C 1.694 177.789 176.094 0.001 0.000 1.035 80 V CA 1.606 63.891 62.300 -0.025 0.000 1.084 80 V CB 1.245 33.050 31.823 -0.029 0.000 0.953 80 V HN 0.824 nan 8.190 nan 0.000 0.483 81 T N -1.316 113.260 114.554 0.037 0.000 2.958 81 T HA -0.021 4.348 4.350 0.032 0.000 0.256 81 T C 1.280 175.992 174.700 0.020 0.000 0.983 81 T CA 0.514 62.629 62.100 0.025 0.000 0.924 81 T CB 0.206 69.095 68.868 0.035 0.000 1.136 81 T HN 0.707 nan 8.240 nan 0.000 0.506 82 T N 0.668 115.235 114.554 0.023 0.000 3.044 82 T HA 0.464 4.833 4.350 0.032 0.000 0.250 82 T C 0.554 175.261 174.700 0.011 0.000 1.081 82 T CA 0.356 62.466 62.100 0.017 0.000 1.040 82 T CB -0.184 68.695 68.868 0.018 0.000 0.962 82 T HN 0.626 nan 8.240 nan 0.000 0.506 83 V N -1.972 117.947 119.914 0.009 0.000 3.159 83 V HA 0.827 4.966 4.120 0.032 0.000 0.308 83 V C -1.397 174.698 176.094 0.001 0.000 1.190 83 V CA -1.703 60.600 62.300 0.005 0.000 1.037 83 V CB 2.239 34.064 31.823 0.004 0.000 1.060 83 V HN 0.202 nan 8.190 nan 0.000 0.437 84 R N 1.093 121.593 120.500 0.000 0.000 2.808 84 R HA 0.645 5.004 4.340 0.032 0.000 0.272 84 R C -2.998 173.302 176.300 -0.000 0.000 0.995 84 R CA -2.074 54.025 56.100 -0.002 0.000 0.917 84 R CB 2.481 32.780 30.300 -0.001 0.000 1.217 84 R HN 0.524 nan 8.270 nan 0.000 0.471 85 P HA -0.044 nan 4.420 nan 0.000 0.264 85 P C 0.526 177.829 177.300 0.004 0.000 1.183 85 P CA 1.229 64.331 63.100 0.004 0.000 0.763 85 P CB 0.518 32.220 31.700 0.004 0.000 0.807 86 G N 1.887 110.690 108.800 0.006 0.000 2.241 86 G HA2 -0.196 3.783 3.960 0.032 0.000 0.244 86 G HA3 -0.196 3.783 3.960 0.032 0.000 0.244 86 G C -0.013 174.887 174.900 0.000 0.000 0.998 86 G CA -0.272 44.830 45.100 0.004 0.000 0.621 86 G HN 0.506 nan 8.290 nan 0.000 0.519 87 D N 1.624 122.024 120.400 0.000 0.000 2.414 87 D HA 0.393 5.053 4.640 0.032 0.000 0.242 87 D C 0.830 177.128 176.300 -0.004 0.000 1.129 87 D CA 0.328 54.327 54.000 -0.001 0.000 0.885 87 D CB 0.683 41.483 40.800 0.001 0.000 1.198 87 D HN 0.364 nan 8.370 nan 0.000 0.437 88 K N 0.702 121.101 120.400 -0.002 0.000 2.270 88 K HA 0.400 4.739 4.320 0.032 0.000 0.276 88 K C -0.213 176.386 176.600 -0.003 0.000 1.023 88 K CA -0.524 55.761 56.287 -0.005 0.000 0.955 88 K CB 0.985 33.485 32.500 0.001 0.000 0.975 88 K HN 0.266 nan 8.250 nan 0.000 0.471 89 V N -0.132 119.777 119.914 -0.007 0.000 3.147 89 V HA 0.585 4.724 4.120 0.032 0.000 0.306 89 V C -0.793 175.299 176.094 -0.004 0.000 1.209 89 V CA -1.126 61.172 62.300 -0.004 0.000 1.023 89 V CB 1.751 33.569 31.823 -0.008 0.000 1.059 89 V HN 0.618 nan 8.190 nan 0.000 0.435 90 I N 2.949 123.521 120.570 0.003 0.000 2.418 90 I HA 0.527 4.716 4.170 0.032 0.000 0.287 90 I C -2.553 173.563 176.117 -0.003 0.000 1.008 90 I CA -2.168 59.137 61.300 0.008 0.000 1.104 90 I CB 2.814 40.831 38.000 0.027 0.000 1.264 90 I HN 0.492 nan 8.210 nan 0.000 0.438 91 P HA 0.185 nan 4.420 nan 0.000 0.271 91 P C -1.028 176.252 177.300 -0.033 0.000 1.218 91 P CA -0.060 63.038 63.100 -0.003 0.000 0.780 91 P CB 0.503 32.218 31.700 0.025 0.000 0.901 92 L N 3.792 124.964 121.223 -0.085 0.000 2.295 92 L HA 0.355 4.714 4.340 0.032 0.000 0.281 92 L C 1.278 178.016 176.870 -0.220 0.000 1.018 92 L CA -0.641 54.054 54.840 -0.241 0.000 0.841 92 L CB 0.620 42.538 42.059 -0.235 0.000 1.218 92 L HN 0.407 nan 8.230 nan 0.000 0.424 93 F N 0.130 119.931 119.950 -0.247 0.000 2.502 93 F HA 0.082 4.634 4.527 0.043 0.000 0.298 93 F C 0.749 176.430 175.800 -0.198 0.000 1.111 93 F CA -0.047 57.825 58.000 -0.214 0.000 1.445 93 F CB -0.375 38.500 39.000 -0.209 0.000 1.081 93 F HN 0.240 nan 8.300 nan 0.000 0.558 94 T N 4.335 118.440 114.554 -0.747 0.000 2.770 94 T HA 0.371 4.740 4.350 0.032 0.000 0.297 94 T C -2.503 172.028 174.700 -0.281 0.000 0.997 94 T CA -1.503 60.358 62.100 -0.398 0.000 0.949 94 T CB 1.582 70.178 68.868 -0.454 0.000 0.941 94 T HN -0.114 nan 8.240 nan 0.000 0.457 95 P HA 0.234 nan 4.420 nan 0.000 0.275 95 P C -0.697 176.550 177.300 -0.089 0.000 1.266 95 P CA -0.601 62.427 63.100 -0.121 0.000 0.793 95 P CB 0.636 32.276 31.700 -0.099 0.000 1.074 96 Q N 0.119 119.881 119.800 -0.063 0.000 2.891 96 Q HA 0.232 4.591 4.340 0.032 0.000 0.242 96 Q C 0.616 176.595 176.000 -0.034 0.000 0.959 96 Q CA -0.426 55.357 55.803 -0.033 0.000 0.707 96 Q CB 0.024 28.758 28.738 -0.006 0.000 1.283 96 Q HN 0.636 nan 8.270 nan 0.000 0.480 97 C N 0.843 120.116 119.300 -0.045 0.000 2.432 97 C HA 0.302 4.781 4.460 0.032 0.000 0.282 97 C C 1.686 176.655 174.990 -0.036 0.000 1.388 97 C CA 0.873 59.861 59.018 -0.049 0.000 1.777 97 C CB -1.080 26.623 27.740 -0.062 0.000 1.882 97 C HN 1.048 nan 8.230 nan 0.000 0.520 98 G N 0.732 109.520 108.800 -0.020 0.000 2.212 98 G HA2 -0.318 3.662 3.960 0.032 0.000 0.266 98 G HA3 -0.318 3.662 3.960 0.032 0.000 0.266 98 G C 0.878 175.772 174.900 -0.011 0.000 0.978 98 G CA 0.911 46.005 45.100 -0.009 0.000 0.632 98 G HN 0.651 nan 8.290 nan 0.000 0.537 99 K N -0.582 119.805 120.400 -0.021 0.000 2.435 99 K HA 0.291 4.631 4.320 0.032 0.000 0.199 99 K C 1.750 178.339 176.600 -0.018 0.000 1.153 99 K CA 0.451 56.725 56.287 -0.021 0.000 0.974 99 K CB 0.483 32.963 32.500 -0.033 0.000 0.997 99 K HN 0.695 nan 8.250 nan 0.000 0.547 100 C N 0.166 119.454 119.300 -0.021 0.000 2.470 100 C HA 0.351 4.830 4.460 0.032 0.000 0.350 100 C C 1.766 176.757 174.990 0.001 0.000 1.341 100 C CA -0.774 58.231 59.018 -0.021 0.000 2.440 100 C CB 1.128 28.843 27.740 -0.041 0.000 2.295 100 C HN 0.432 nan 8.230 nan 0.000 0.645 101 R N 0.174 120.677 120.500 0.005 0.000 2.120 101 R HA -0.039 4.320 4.340 0.032 0.000 0.234 101 R C 1.782 178.119 176.300 0.061 0.000 1.123 101 R CA 1.660 57.780 56.100 0.032 0.000 0.975 101 R CB -0.224 30.093 30.300 0.027 0.000 0.866 101 R HN 0.799 nan 8.270 nan 0.000 0.446 102 V N -0.594 119.339 119.914 0.030 0.000 2.407 102 V HA -0.257 3.882 4.120 0.032 0.000 0.245 102 V C 2.360 178.499 176.094 0.075 0.000 1.041 102 V CA 1.438 63.763 62.300 0.042 0.000 1.040 102 V CB -0.307 31.519 31.823 0.005 0.000 0.671 102 V HN 0.495 nan 8.190 nan 0.000 0.455 103 C N 0.057 119.382 119.300 0.042 0.000 2.425 103 C HA -0.146 4.333 4.460 0.032 0.000 0.277 103 C C 2.641 177.667 174.990 0.060 0.000 1.280 103 C CA 1.005 60.050 59.018 0.045 0.000 1.744 103 C CB -1.020 26.729 27.740 0.015 0.000 1.989 103 C HN 0.524 nan 8.230 nan 0.000 0.491 104 K N -0.765 119.670 120.400 0.059 0.000 2.432 104 K HA -0.032 4.307 4.320 0.032 0.000 0.196 104 K C 0.869 177.511 176.600 0.070 0.000 1.038 104 K CA 0.238 56.555 56.287 0.051 0.000 0.986 104 K CB -0.120 32.399 32.500 0.033 0.000 0.782 104 K HN 0.611 nan 8.250 nan 0.000 0.485 105 H N 1.319 120.399 119.070 0.016 0.000 2.610 105 H HA 0.061 4.635 4.556 0.030 0.000 0.336 105 H C -1.930 173.412 175.328 0.023 0.000 1.087 105 H CA -1.942 54.117 56.048 0.019 0.000 1.405 105 H CB 1.626 31.401 29.762 0.021 0.000 1.460 105 H HN -0.137 nan 8.280 nan 0.000 0.538 106 P HA -0.104 nan 4.420 nan 0.000 0.220 106 P C 0.672 178.064 177.300 0.153 0.000 1.148 106 P CA 1.057 64.164 63.100 0.012 0.000 0.803 106 P CB 0.625 32.274 31.700 -0.084 0.000 0.782 107 E N -0.744 119.694 120.200 0.397 0.000 2.372 107 E HA 0.160 4.529 4.350 0.032 0.000 0.201 107 E C 1.355 178.046 176.600 0.152 0.000 0.938 107 E CA 0.241 56.787 56.400 0.243 0.000 0.944 107 E CB -0.394 29.445 29.700 0.231 0.000 0.937 107 E HN 0.124 nan 8.360 nan 0.000 0.495 108 G N 2.250 111.148 108.800 0.163 0.000 2.467 108 G HA2 0.190 4.169 3.960 0.032 0.000 0.257 108 G HA3 0.190 4.169 3.960 0.032 0.000 0.257 108 G C 0.544 175.501 174.900 0.095 0.000 1.227 108 G CA -0.211 44.915 45.100 0.044 0.000 0.835 108 G HN 0.158 nan 8.290 nan 0.000 0.556 109 N N 0.246 119.013 118.700 0.111 0.000 2.113 109 N HA 0.012 4.771 4.740 0.032 0.000 0.223 109 N C -0.102 175.522 175.510 0.191 0.000 1.310 109 N CA -0.440 52.695 53.050 0.141 0.000 0.896 109 N CB 0.331 38.914 38.487 0.160 0.000 1.097 109 N HN 0.290 nan 8.380 nan 0.000 0.507 110 F N 3.509 123.460 119.950 0.002 0.000 2.661 110 F HA 0.327 4.871 4.527 0.028 0.000 0.356 110 F C 0.549 176.339 175.800 -0.016 0.000 1.244 110 F CA -1.727 56.269 58.000 -0.006 0.000 1.290 110 F CB -0.845 38.151 39.000 -0.007 0.000 1.677 110 F HN 0.108 nan 8.300 nan 0.000 0.649 111 C N 5.381 124.632 119.300 -0.081 0.000 2.502 111 C HA -0.041 4.439 4.460 0.032 0.000 0.404 111 C C 2.037 176.842 174.990 -0.309 0.000 1.409 111 C CA -0.234 58.694 59.018 -0.150 0.000 1.648 111 C CB -0.721 26.958 27.740 -0.103 0.000 2.571 111 C HN 0.876 nan 8.230 nan 0.000 0.601 112 L N 4.373 125.460 121.223 -0.226 0.000 2.456 112 L HA -0.038 4.321 4.340 0.032 0.000 0.224 112 L C 2.184 178.922 176.870 -0.219 0.000 1.148 112 L CA 1.001 55.693 54.840 -0.246 0.000 0.825 112 L CB -0.455 41.517 42.059 -0.145 0.000 0.937 112 L HN 0.704 nan 8.230 nan 0.000 0.450 113 K N 0.715 121.004 120.400 -0.184 0.000 2.487 113 K HA 0.030 4.369 4.320 0.032 0.000 0.192 113 K C 0.306 176.811 176.600 -0.158 0.000 1.027 113 K CA -0.071 56.129 56.287 -0.144 0.000 1.054 113 K CB -0.745 31.689 32.500 -0.110 0.000 0.824 113 K HN 0.520 nan 8.250 nan 0.000 0.510 114 N N 0.713 119.268 118.700 -0.240 0.000 2.381 114 N HA -0.101 4.658 4.740 0.032 0.000 0.241 114 N C 0.095 175.531 175.510 -0.122 0.000 1.279 114 N CA 0.079 53.009 53.050 -0.200 0.000 0.896 114 N CB 0.494 38.772 38.487 -0.348 0.000 1.118 114 N HN -0.212 nan 8.380 nan 0.000 0.438 115 D N -0.163 120.208 120.400 -0.049 0.000 2.463 115 D HA 0.107 4.766 4.640 0.032 0.000 0.224 115 D C 0.462 176.778 176.300 0.027 0.000 1.174 115 D CA -0.278 53.714 54.000 -0.014 0.000 0.829 115 D CB -0.027 40.770 40.800 -0.004 0.000 0.993 115 D HN 0.548 nan 8.370 nan 0.000 0.497 116 L N -0.664 120.604 121.223 0.075 0.000 2.269 116 L HA 0.229 4.589 4.340 0.032 0.000 0.200 116 L C 1.955 178.923 176.870 0.162 0.000 1.069 116 L CA 1.171 56.103 54.840 0.153 0.000 0.804 116 L CB -0.491 41.749 42.059 0.303 0.000 0.987 116 L HN -0.115 nan 8.230 nan 0.000 0.468 117 S N -0.094 115.715 115.700 0.182 0.000 2.368 117 S HA 0.044 4.534 4.470 0.032 0.000 0.225 117 S C 0.886 175.530 174.600 0.073 0.000 1.030 117 S CA 1.373 59.665 58.200 0.153 0.000 0.999 117 S CB -0.198 63.077 63.200 0.125 0.000 0.844 117 S HN 0.372 nan 8.310 nan 0.000 0.459 118 M N 1.412 121.037 119.600 0.041 0.000 1.949 118 M HA 0.316 4.816 4.480 0.032 0.000 0.234 118 M C -3.122 173.193 176.300 0.026 0.000 0.855 118 M CA -1.544 53.773 55.300 0.027 0.000 0.800 118 M CB 1.472 34.080 32.600 0.013 0.000 1.697 118 M HN -0.193 nan 8.290 nan 0.000 0.357 119 P HA 0.166 nan 4.420 nan 0.000 0.263 119 P C 0.087 177.405 177.300 0.029 0.000 1.195 119 P CA 0.143 63.268 63.100 0.041 0.000 0.762 119 P CB 0.798 32.532 31.700 0.057 0.000 0.799 120 R N 2.280 122.807 120.500 0.045 0.000 2.221 120 R HA 0.205 4.564 4.340 0.032 0.000 0.195 120 R C 1.095 177.475 176.300 0.132 0.000 0.956 120 R CA 0.492 56.632 56.100 0.067 0.000 1.064 120 R CB -0.046 30.292 30.300 0.064 0.000 1.049 120 R HN 0.738 nan 8.270 nan 0.000 0.534 121 G N 2.502 111.392 108.800 0.150 0.000 2.272 121 G HA2 -0.279 3.701 3.960 0.032 0.000 0.280 121 G HA3 -0.279 3.701 3.960 0.032 0.000 0.280 121 G C 0.082 175.206 174.900 0.374 0.000 1.067 121 G CA 0.766 46.032 45.100 0.277 0.000 0.902 121 G HN 0.466 nan 8.290 nan 0.000 0.500 122 T N -3.374 111.287 114.554 0.180 0.000 2.831 122 T HA 0.801 5.170 4.350 0.032 0.000 0.287 122 T C 0.754 175.329 174.700 -0.207 0.000 1.070 122 T CA -1.146 60.973 62.100 0.032 0.000 1.010 122 T CB 1.542 70.432 68.868 0.036 0.000 1.264 122 T HN 0.163 nan 8.240 nan 0.000 0.532 123 M N 1.369 120.732 119.600 -0.395 0.000 2.113 123 M HA 0.184 4.683 4.480 0.032 0.000 0.288 123 M C 1.775 177.989 176.300 -0.144 0.000 1.225 123 M CA -0.119 54.993 55.300 -0.313 0.000 1.148 123 M CB -0.079 32.348 32.600 -0.289 0.000 1.388 123 M HN 0.722 nan 8.290 nan 0.000 0.469 124 Q N 1.089 120.823 119.800 -0.110 0.000 2.181 124 Q HA -0.180 4.179 4.340 0.032 0.000 0.205 124 Q C 1.039 177.004 176.000 -0.058 0.000 0.980 124 Q CA 1.774 57.533 55.803 -0.074 0.000 0.862 124 Q CB -0.497 28.202 28.738 -0.065 0.000 0.905 124 Q HN 0.734 nan 8.270 nan 0.000 0.429 125 D N -1.229 119.135 120.400 -0.059 0.000 2.352 125 D HA 0.028 4.687 4.640 0.032 0.000 0.232 125 D C 1.006 177.286 176.300 -0.032 0.000 1.055 125 D CA 0.814 54.790 54.000 -0.040 0.000 0.891 125 D CB -0.285 40.495 40.800 -0.034 0.000 0.897 125 D HN 0.276 nan 8.370 nan 0.000 0.529 126 G N -0.153 108.626 108.800 -0.035 0.000 2.143 126 G HA2 -0.251 3.728 3.960 0.032 0.000 0.249 126 G HA3 -0.251 3.728 3.960 0.032 0.000 0.249 126 G C 0.411 175.309 174.900 -0.002 0.000 0.981 126 G CA 0.733 45.827 45.100 -0.010 0.000 0.665 126 G HN 0.865 nan 8.290 nan 0.000 0.528 127 T N -2.630 111.908 114.554 -0.026 0.000 2.910 127 T HA 0.785 5.154 4.350 0.032 0.000 0.287 127 T C -0.072 174.612 174.700 -0.027 0.000 1.050 127 T CA 0.294 62.386 62.100 -0.014 0.000 1.011 127 T CB 2.230 71.088 68.868 -0.016 0.000 1.195 127 T HN 1.191 nan 8.240 nan 0.000 0.540 128 S N -0.784 114.939 115.700 0.038 0.000 2.537 128 S HA 0.473 4.963 4.470 0.032 0.000 0.301 128 S C 0.571 175.245 174.600 0.124 0.000 1.092 128 S CA -0.949 57.355 58.200 0.173 0.000 1.048 128 S CB 1.058 64.385 63.200 0.210 0.000 1.053 128 S HN 0.649 nan 8.310 nan 0.000 0.501 129 R N 1.882 122.493 120.500 0.184 0.000 2.334 129 R HA 0.231 4.590 4.340 0.032 0.000 0.216 129 R C -0.941 175.214 176.300 -0.243 0.000 0.905 129 R CA 0.232 56.254 56.100 -0.130 0.000 1.064 129 R CB -0.400 29.748 30.300 -0.254 0.000 1.046 129 R HN 0.516 nan 8.270 nan 0.000 0.508 130 F N 0.034 120.010 119.950 0.043 0.000 2.458 130 F HA 0.373 4.918 4.527 0.031 0.000 0.336 130 F C 0.499 176.292 175.800 -0.012 0.000 1.114 130 F CA -0.573 57.407 58.000 -0.034 0.000 0.987 130 F CB 1.918 40.833 39.000 -0.142 0.000 1.130 130 F HN -0.341 nan 8.300 nan 0.000 0.458 131 T N 1.954 116.636 114.554 0.214 0.000 2.876 131 T HA 0.555 4.925 4.350 0.032 0.000 0.289 131 T C -1.475 173.309 174.700 0.140 0.000 1.014 131 T CA -0.648 61.537 62.100 0.141 0.000 0.986 131 T CB 1.749 70.680 68.868 0.106 0.000 1.021 131 T HN 0.761 nan 8.240 nan 0.000 0.458 132 C N 3.486 122.878 119.300 0.154 0.000 2.701 132 C HA 0.573 5.053 4.460 0.032 0.000 0.336 132 C C 0.429 175.590 174.990 0.284 0.000 1.123 132 C CA -0.556 58.585 59.018 0.206 0.000 1.326 132 C CB 0.083 27.932 27.740 0.182 0.000 1.833 132 C HN 1.083 nan 8.230 nan 0.000 0.473 133 R N 3.704 124.334 120.500 0.215 0.000 3.627 133 R HA -0.198 4.161 4.340 0.032 0.000 0.281 133 R C 1.149 177.518 176.300 0.115 0.000 1.140 133 R CA 1.193 57.380 56.100 0.146 0.000 0.761 133 R CB -1.995 28.376 30.300 0.119 0.000 1.181 133 R HN 2.121 nan 8.270 nan 0.000 0.472 134 G N -0.317 108.550 108.800 0.112 0.000 2.168 134 G HA2 -0.373 3.607 3.960 0.032 0.000 0.263 134 G HA3 -0.373 3.607 3.960 0.032 0.000 0.263 134 G C 0.009 174.966 174.900 0.096 0.000 0.977 134 G CA 0.994 46.145 45.100 0.085 0.000 0.659 134 G HN 0.404 nan 8.290 nan 0.000 0.533 135 K N 0.734 121.217 120.400 0.140 0.000 2.207 135 K HA 0.550 4.889 4.320 0.032 0.000 0.255 135 K C -2.679 173.990 176.600 0.116 0.000 0.941 135 K CA -2.261 54.110 56.287 0.139 0.000 0.825 135 K CB 2.187 34.815 32.500 0.213 0.000 1.119 135 K HN -0.048 nan 8.250 nan 0.000 0.430 136 P HA 0.122 nan 4.420 nan 0.000 0.271 136 P C -0.717 176.573 177.300 -0.016 0.000 1.216 136 P CA -0.125 62.994 63.100 0.031 0.000 0.776 136 P CB 0.484 32.177 31.700 -0.011 0.000 0.881 137 I N 2.513 123.082 120.570 -0.003 0.000 2.474 137 I HA 0.284 4.473 4.170 0.032 0.000 0.294 137 I C 0.694 176.807 176.117 -0.007 0.000 1.005 137 I CA -0.857 60.404 61.300 -0.065 0.000 1.113 137 I CB 0.895 38.815 38.000 -0.133 0.000 1.289 137 I HN 0.425 nan 8.210 nan 0.000 0.436 138 H N 4.378 123.502 119.070 0.089 0.000 2.707 138 H HA 0.203 4.778 4.556 0.031 0.000 0.359 138 H C 0.307 175.767 175.328 0.221 0.000 1.113 138 H CA 0.337 56.499 56.048 0.189 0.000 1.422 138 H CB 0.552 30.399 29.762 0.141 0.000 1.443 138 H HN 0.400 nan 8.280 nan 0.000 0.591 139 H N 1.013 120.315 119.070 0.387 0.000 2.534 139 H HA 0.104 4.679 4.556 0.032 0.000 0.364 139 H C -0.687 174.858 175.328 0.360 0.000 1.328 139 H CA -0.058 56.219 56.048 0.380 0.000 1.415 139 H CB 0.961 30.899 29.762 0.293 0.000 1.573 139 H HN 0.377 nan 8.280 nan 0.000 0.601 140 F N 1.323 121.421 119.950 0.248 0.000 2.553 140 F HA 0.187 4.736 4.527 0.036 0.000 0.335 140 F C -0.061 175.812 175.800 0.121 0.000 1.148 140 F CA -1.004 57.072 58.000 0.127 0.000 0.963 140 F CB 0.013 39.045 39.000 0.053 0.000 1.217 140 F HN 0.552 nan 8.300 nan 0.000 0.441 141 L N 6.006 127.063 121.223 -0.277 0.000 3.839 141 L HA -0.278 4.081 4.340 0.032 0.000 0.416 141 L C 1.179 178.009 176.870 -0.067 0.000 1.195 141 L CA 0.923 55.590 54.840 -0.288 0.000 0.946 141 L CB -1.893 39.803 42.059 -0.604 0.000 1.891 141 L HN 1.197 nan 8.230 nan 0.000 0.963 142 G N -0.972 107.848 108.800 0.034 0.000 2.203 142 G HA2 -0.374 3.605 3.960 0.032 0.000 0.263 142 G HA3 -0.374 3.605 3.960 0.032 0.000 0.263 142 G C 0.651 175.609 174.900 0.096 0.000 1.012 142 G CA 1.411 46.542 45.100 0.052 0.000 0.749 142 G HN 0.719 nan 8.290 nan 0.000 0.512 143 T N -5.014 109.626 114.554 0.143 0.000 3.429 143 T HA 0.512 4.881 4.350 0.032 0.000 0.212 143 T C 1.038 175.868 174.700 0.217 0.000 0.980 143 T CA 1.067 63.254 62.100 0.145 0.000 1.201 143 T CB 0.322 69.257 68.868 0.111 0.000 1.289 143 T HN 1.404 nan 8.240 nan 0.000 0.346 144 S N 1.754 117.586 115.700 0.219 0.000 3.681 144 S HA -0.107 4.382 4.470 0.032 0.000 0.473 144 S C 0.732 175.394 174.600 0.102 0.000 0.830 144 S CA 0.650 58.962 58.200 0.187 0.000 1.355 144 S CB -1.716 61.662 63.200 0.297 0.000 0.892 144 S HN 1.170 nan 8.310 nan 0.000 0.649 145 T N -2.415 112.139 114.554 0.000 0.000 3.069 145 T HA 0.293 4.663 4.350 0.032 0.000 0.252 145 T C 0.401 175.206 174.700 0.175 0.000 1.053 145 T CA -0.092 62.018 62.100 0.016 0.000 0.964 145 T CB -0.142 68.728 68.868 0.003 0.000 1.005 145 T HN 0.328 nan 8.240 nan 0.000 0.532 146 F N 3.153 123.176 119.950 0.121 0.000 2.705 146 F HA 0.656 5.203 4.527 0.033 0.000 0.355 146 F C 0.822 176.711 175.800 0.149 0.000 1.172 146 F CA -1.386 56.748 58.000 0.224 0.000 1.332 146 F CB -1.233 37.857 39.000 0.149 0.000 1.621 146 F HN 0.191 nan 8.300 nan 0.000 0.605 147 S N -0.611 115.129 115.700 0.067 0.000 2.537 147 S HA 0.275 4.765 4.470 0.032 0.000 0.271 147 S C 0.603 174.960 174.600 -0.405 0.000 1.148 147 S CA -0.540 57.620 58.200 -0.066 0.000 0.868 147 S CB 1.400 64.589 63.200 -0.019 0.000 1.115 147 S HN 0.367 nan 8.310 nan 0.000 0.461 148 Q N 0.921 120.556 119.800 -0.275 0.000 2.170 148 Q HA 0.004 4.363 4.340 0.032 0.000 0.203 148 Q C -0.653 174.952 176.000 -0.658 0.000 0.976 148 Q CA 1.435 56.935 55.803 -0.506 0.000 0.858 148 Q CB 0.058 28.759 28.738 -0.062 0.000 0.907 148 Q HN 0.662 nan 8.270 nan 0.000 0.433 149 Y N -1.714 118.491 120.300 -0.158 0.000 2.524 149 Y HA 0.432 5.001 4.550 0.032 0.000 0.347 149 Y C -0.105 175.830 175.900 0.058 0.000 1.005 149 Y CA -0.775 57.280 58.100 -0.075 0.000 1.025 149 Y CB 2.495 40.944 38.460 -0.018 0.000 1.275 149 Y HN -0.319 nan 8.280 nan 0.000 0.460 150 T N 1.224 115.891 114.554 0.188 0.000 2.865 150 T HA 0.772 5.142 4.350 0.032 0.000 0.294 150 T C -1.957 172.795 174.700 0.088 0.000 1.119 150 T CA -0.560 61.675 62.100 0.226 0.000 1.007 150 T CB 1.279 70.294 68.868 0.246 0.000 1.225 150 T HN 0.341 nan 8.240 nan 0.000 0.515 151 V N 3.244 123.162 119.914 0.007 0.000 2.487 151 V HA 0.738 4.877 4.120 0.032 0.000 0.298 151 V C -0.056 176.060 176.094 0.036 0.000 1.028 151 V CA -0.665 61.628 62.300 -0.011 0.000 0.860 151 V CB 1.285 33.056 31.823 -0.087 0.000 0.991 151 V HN 0.854 nan 8.190 nan 0.000 0.427 152 V N 0.450 120.375 119.914 0.019 0.000 3.001 152 V HA 0.692 4.831 4.120 0.032 0.000 0.314 152 V C -0.393 175.692 176.094 -0.015 0.000 1.099 152 V CA -0.857 61.451 62.300 0.013 0.000 0.989 152 V CB 2.174 34.013 31.823 0.026 0.000 1.040 152 V HN 0.721 nan 8.190 nan 0.000 0.434 153 D N 1.521 121.904 120.400 -0.028 0.000 2.362 153 D HA 0.090 4.749 4.640 0.032 0.000 0.242 153 D C 0.883 177.179 176.300 -0.008 0.000 1.132 153 D CA 0.365 54.351 54.000 -0.022 0.000 0.907 153 D CB 1.914 42.690 40.800 -0.040 0.000 1.195 153 D HN 0.944 nan 8.370 nan 0.000 0.429 154 E N 1.193 121.402 120.200 0.014 0.000 2.153 154 E HA -0.183 4.186 4.350 0.032 0.000 0.194 154 E C 1.972 178.569 176.600 -0.005 0.000 0.988 154 E CA 0.816 57.227 56.400 0.019 0.000 0.811 154 E CB -0.058 29.679 29.700 0.062 0.000 0.746 154 E HN 0.606 nan 8.360 nan 0.000 0.466 155 I N -1.901 118.655 120.570 -0.022 0.000 3.083 155 I HA -0.019 4.170 4.170 0.032 0.000 0.273 155 I C 1.075 177.163 176.117 -0.049 0.000 1.297 155 I CA 0.737 62.014 61.300 -0.038 0.000 1.452 155 I CB 0.268 38.236 38.000 -0.053 0.000 1.078 155 I HN -0.122 nan 8.210 nan 0.000 0.484 156 S N 0.577 116.251 115.700 -0.044 0.000 2.588 156 S HA 0.438 4.927 4.470 0.032 0.000 0.245 156 S C -0.113 174.462 174.600 -0.042 0.000 1.021 156 S CA -0.305 57.862 58.200 -0.055 0.000 1.006 156 S CB 0.559 63.732 63.200 -0.045 0.000 0.830 156 S HN 0.303 nan 8.310 nan 0.000 0.468 157 V N 1.093 120.988 119.914 -0.032 0.000 2.932 157 V HA 0.859 4.999 4.120 0.032 0.000 0.307 157 V C -1.680 174.404 176.094 -0.015 0.000 1.147 157 V CA -0.643 61.645 62.300 -0.021 0.000 0.951 157 V CB 1.954 33.771 31.823 -0.009 0.000 1.031 157 V HN 0.247 nan 8.190 nan 0.000 0.426 158 A N 5.255 128.068 122.820 -0.010 0.000 2.355 158 A HA 0.728 5.067 4.320 0.032 0.000 0.317 158 A C -0.579 177.008 177.584 0.005 0.000 1.094 158 A CA -0.756 51.281 52.037 0.000 0.000 0.764 158 A CB 1.373 20.377 19.000 0.007 0.000 1.230 158 A HN 0.901 nan 8.150 nan 0.000 0.448 159 K N 2.774 123.178 120.400 0.007 0.000 2.368 159 K HA 0.472 4.811 4.320 0.032 0.000 0.282 159 K C -0.310 176.296 176.600 0.012 0.000 1.035 159 K CA -0.095 56.196 56.287 0.008 0.000 0.973 159 K CB 0.173 32.677 32.500 0.008 0.000 0.957 159 K HN 0.704 nan 8.250 nan 0.000 0.474 160 I N -0.781 119.796 120.570 0.012 0.000 3.170 160 I HA 0.374 4.563 4.170 0.032 0.000 0.312 160 I C -0.194 175.932 176.117 0.014 0.000 1.085 160 I CA -1.192 60.118 61.300 0.017 0.000 0.999 160 I CB 1.369 39.381 38.000 0.021 0.000 1.233 160 I HN 0.517 nan 8.210 nan 0.000 0.467 161 D N 1.609 122.020 120.400 0.017 0.000 2.493 161 D HA 0.036 4.696 4.640 0.032 0.000 0.240 161 D C 1.072 177.378 176.300 0.010 0.000 1.142 161 D CA 0.595 54.603 54.000 0.012 0.000 0.872 161 D CB 1.763 42.571 40.800 0.013 0.000 1.173 161 D HN 0.746 nan 8.370 nan 0.000 0.467 162 A N 3.697 126.520 122.820 0.005 0.000 2.125 162 A HA -0.037 4.302 4.320 0.032 0.000 0.219 162 A C 1.775 179.362 177.584 0.004 0.000 1.156 162 A CA 1.637 53.676 52.037 0.004 0.000 0.671 162 A CB -0.046 18.955 19.000 0.001 0.000 0.794 162 A HN 0.596 nan 8.150 nan 0.000 0.459 163 A N 0.081 122.903 122.820 0.004 0.000 2.308 163 A HA 0.412 4.751 4.320 0.032 0.000 0.217 163 A C 1.153 178.745 177.584 0.014 0.000 1.216 163 A CA 0.524 52.562 52.037 0.003 0.000 0.864 163 A CB -0.529 18.466 19.000 -0.008 0.000 0.902 163 A HN 0.603 nan 8.150 nan 0.000 0.499 164 S N 1.308 117.023 115.700 0.026 0.000 2.576 164 S HA 0.439 4.928 4.470 0.032 0.000 0.276 164 S C -2.738 171.895 174.600 0.055 0.000 1.339 164 S CA -1.267 56.965 58.200 0.055 0.000 1.039 164 S CB 0.473 63.714 63.200 0.068 0.000 0.902 164 S HN 0.243 nan 8.310 nan 0.000 0.516 165 P HA 0.276 nan 4.420 nan 0.000 0.280 165 P C 0.501 177.824 177.300 0.037 0.000 1.386 165 P CA -0.495 62.647 63.100 0.070 0.000 0.899 165 P CB 0.494 32.264 31.700 0.116 0.000 1.098 166 L N 2.112 123.348 121.223 0.022 0.000 2.191 166 L HA -0.176 4.184 4.340 0.032 0.000 0.212 166 L C 1.558 178.430 176.870 0.004 0.000 1.103 166 L CA 1.546 56.391 54.840 0.008 0.000 0.769 166 L CB -0.682 41.384 42.059 0.010 0.000 0.908 166 L HN 0.255 nan 8.230 nan 0.000 0.438 167 E N -0.078 120.130 120.200 0.012 0.000 2.478 167 E HA -0.100 4.269 4.350 0.032 0.000 0.198 167 E C 1.757 178.348 176.600 -0.016 0.000 1.046 167 E CA 0.574 56.981 56.400 0.012 0.000 0.870 167 E CB 0.067 29.779 29.700 0.020 0.000 0.818 167 E HN 0.411 nan 8.360 nan 0.000 0.527 168 K N -0.217 120.154 120.400 -0.050 0.000 2.286 168 K HA 0.109 4.448 4.320 0.032 0.000 0.203 168 K C 2.037 178.483 176.600 -0.257 0.000 1.078 168 K CA 1.067 57.264 56.287 -0.150 0.000 0.957 168 K CB -0.212 32.183 32.500 -0.176 0.000 1.018 168 K HN 0.196 nan 8.250 nan 0.000 0.484 169 V N 1.103 120.874 119.914 -0.238 0.000 3.141 169 V HA -0.151 3.989 4.120 0.032 0.000 0.265 169 V C 2.608 178.644 176.094 -0.096 0.000 1.126 169 V CA 1.057 63.209 62.300 -0.246 0.000 1.141 169 V CB -1.810 29.922 31.823 -0.151 0.000 0.743 169 V HN 0.370 nan 8.190 nan 0.000 0.492 170 C N 0.150 119.419 119.300 -0.051 0.000 2.403 170 C HA -0.154 4.325 4.460 0.032 0.000 0.279 170 C C 2.445 177.450 174.990 0.024 0.000 1.269 170 C CA 0.896 59.915 59.018 0.002 0.000 1.774 170 C CB -1.967 25.785 27.740 0.021 0.000 1.993 170 C HN 0.577 nan 8.230 nan 0.000 0.496 171 L N 0.593 121.814 121.223 -0.005 0.000 2.191 171 L HA -0.072 4.287 4.340 0.032 0.000 0.212 171 L C 2.729 179.686 176.870 0.144 0.000 1.103 171 L CA 1.384 56.256 54.840 0.055 0.000 0.769 171 L CB -0.573 41.499 42.059 0.021 0.000 0.908 171 L HN 0.351 nan 8.230 nan 0.000 0.438 172 I N 0.020 120.648 120.570 0.097 0.000 2.614 172 I HA -0.157 4.032 4.170 0.032 0.000 0.258 172 I C 2.442 178.744 176.117 0.308 0.000 1.189 172 I CA 1.013 62.426 61.300 0.189 0.000 1.462 172 I CB -0.555 37.502 38.000 0.095 0.000 1.092 172 I HN 0.250 nan 8.210 nan 0.000 0.442 173 G N -0.811 108.137 108.800 0.247 0.000 2.509 173 G HA2 -0.185 3.794 3.960 0.032 0.000 0.218 173 G HA3 -0.185 3.794 3.960 0.032 0.000 0.218 173 G C 1.253 176.443 174.900 0.482 0.000 1.124 173 G CA 0.966 46.230 45.100 0.274 0.000 0.776 173 G HN 0.506 nan 8.290 nan 0.000 0.547 174 C N -2.609 116.992 119.300 0.501 0.000 3.269 174 C HA 0.449 4.928 4.460 0.032 0.000 0.227 174 C C 2.859 178.124 174.990 0.457 0.000 2.518 174 C CA 1.456 60.876 59.018 0.670 0.000 1.174 174 C CB -0.428 27.598 27.740 0.478 0.000 1.363 174 C HN 0.325 nan 8.230 nan 0.000 0.689 175 G N 0.245 109.210 108.800 0.274 0.000 2.402 175 G HA2 -0.125 3.854 3.960 0.032 0.000 0.216 175 G HA3 -0.125 3.854 3.960 0.032 0.000 0.216 175 G C 1.324 176.304 174.900 0.132 0.000 1.162 175 G CA 1.377 46.591 45.100 0.189 0.000 0.777 175 G HN 0.596 nan 8.290 nan 0.000 0.539 176 F N 2.254 122.224 119.950 0.034 0.000 2.084 176 F HA -0.047 4.494 4.527 0.024 0.000 0.296 176 F C 2.846 178.600 175.800 -0.077 0.000 1.111 176 F CA 1.932 59.893 58.000 -0.064 0.000 1.224 176 F CB -0.337 38.560 39.000 -0.172 0.000 0.991 176 F HN 0.142 nan 8.300 nan 0.000 0.471 177 S N -0.372 115.226 115.700 -0.170 0.000 2.383 177 S HA -0.163 4.327 4.470 0.032 0.000 0.227 177 S C 1.935 176.386 174.600 -0.248 0.000 1.026 177 S CA 1.585 59.596 58.200 -0.315 0.000 0.981 177 S CB -0.673 62.259 63.200 -0.446 0.000 0.818 177 S HN 0.485 nan 8.310 nan 0.000 0.472 178 T N 1.663 116.139 114.554 -0.131 0.000 2.674 178 T HA -0.066 4.303 4.350 0.032 0.000 0.265 178 T C 2.083 176.719 174.700 -0.107 0.000 1.039 178 T CA 1.487 63.570 62.100 -0.029 0.000 1.150 178 T CB -0.867 68.115 68.868 0.189 0.000 0.864 178 T HN 0.549 nan 8.240 nan 0.000 0.427 179 G N -0.459 108.252 108.800 -0.148 0.000 2.404 179 G HA2 -0.203 3.776 3.960 0.032 0.000 0.215 179 G HA3 -0.203 3.776 3.960 0.032 0.000 0.215 179 G C 1.403 176.126 174.900 -0.296 0.000 1.174 179 G CA 0.560 45.543 45.100 -0.195 0.000 0.780 179 G HN 0.493 nan 8.290 nan 0.000 0.537 180 Y N 1.825 121.765 120.300 -0.601 0.000 2.128 180 Y HA -0.062 4.505 4.550 0.027 0.000 0.284 180 Y C 2.829 178.506 175.900 -0.371 0.000 1.154 180 Y CA 1.824 59.565 58.100 -0.598 0.000 1.149 180 Y CB -0.467 37.330 38.460 -1.105 0.000 0.976 180 Y HN 0.137 nan 8.280 nan 0.000 0.505 181 G N -1.616 107.053 108.800 -0.219 0.000 2.408 181 G HA2 -0.207 3.772 3.960 0.032 0.000 0.217 181 G HA3 -0.207 3.772 3.960 0.032 0.000 0.217 181 G C 1.832 176.475 174.900 -0.427 0.000 1.150 181 G CA 0.929 45.689 45.100 -0.567 0.000 0.776 181 G HN 0.422 nan 8.290 nan 0.000 0.542 182 S N 0.956 116.492 115.700 -0.273 0.000 2.383 182 S HA -0.074 4.415 4.470 0.032 0.000 0.229 182 S C 2.690 177.285 174.600 -0.008 0.000 1.030 182 S CA 1.297 59.440 58.200 -0.095 0.000 1.002 182 S CB -0.255 62.950 63.200 0.007 0.000 0.829 182 S HN 0.601 nan 8.310 nan 0.000 0.467 183 A N 1.094 123.758 122.820 -0.261 0.000 1.855 183 A HA 0.030 4.369 4.320 0.032 0.000 0.213 183 A C 2.415 179.839 177.584 -0.266 0.000 1.195 183 A CA 1.467 53.341 52.037 -0.272 0.000 0.610 183 A CB -0.822 17.864 19.000 -0.523 0.000 0.837 183 A HN 0.525 nan 8.150 nan 0.000 0.444 184 V N -2.409 117.270 119.914 -0.391 0.000 2.788 184 V HA 0.095 4.235 4.120 0.032 0.000 0.251 184 V C 1.945 177.888 176.094 -0.253 0.000 1.068 184 V CA 2.253 64.345 62.300 -0.347 0.000 1.090 184 V CB -0.386 31.178 31.823 -0.432 0.000 0.710 184 V HN 0.510 nan 8.190 nan 0.000 0.467 185 K N -0.195 120.027 120.400 -0.297 0.000 2.286 185 K HA 0.207 4.546 4.320 0.032 0.000 0.203 185 K C 1.875 178.368 176.600 -0.179 0.000 1.078 185 K CA 1.067 57.195 56.287 -0.265 0.000 0.957 185 K CB 0.635 32.853 32.500 -0.470 0.000 1.018 185 K HN 0.315 nan 8.250 nan 0.000 0.484 186 V N 1.228 121.041 119.914 -0.168 0.000 2.256 186 V HA -0.052 4.088 4.120 0.032 0.000 0.240 186 V C 2.338 178.421 176.094 -0.018 0.000 1.036 186 V CA 1.954 64.207 62.300 -0.079 0.000 1.008 186 V CB -0.431 31.359 31.823 -0.056 0.000 0.648 186 V HN 0.424 nan 8.190 nan 0.000 0.453 187 A N -1.186 121.644 122.820 0.018 0.000 1.968 187 A HA -0.103 4.236 4.320 0.032 0.000 0.217 187 A C 1.253 178.802 177.584 -0.057 0.000 1.169 187 A CA 1.056 53.113 52.037 0.033 0.000 0.638 187 A CB -0.382 18.655 19.000 0.063 0.000 0.812 187 A HN 0.605 nan 8.150 nan 0.000 0.446 188 K N -0.773 119.540 120.400 -0.146 0.000 3.244 188 K HA -0.112 4.227 4.320 0.032 0.000 0.270 188 K C -0.460 175.911 176.600 -0.383 0.000 1.016 188 K CA 0.313 56.494 56.287 -0.177 0.000 0.754 188 K CB -2.160 30.308 32.500 -0.053 0.000 1.326 188 K HN 0.269 nan 8.250 nan 0.000 0.465 189 V N 1.468 120.989 119.914 -0.656 0.000 2.720 189 V HA -0.077 4.062 4.120 0.032 0.000 0.307 189 V C 1.344 177.188 176.094 -0.417 0.000 1.071 189 V CA 1.001 62.688 62.300 -1.023 0.000 1.199 189 V CB 0.811 32.267 31.823 -0.612 0.000 0.900 189 V HN 0.530 nan 8.190 nan 0.000 0.494 190 T N 2.685 117.127 114.554 -0.187 0.000 2.943 190 T HA 0.431 4.801 4.350 0.032 0.000 0.284 190 T C -0.299 174.427 174.700 0.044 0.000 1.015 190 T CA -0.776 61.341 62.100 0.028 0.000 1.042 190 T CB 1.330 70.297 68.868 0.164 0.000 1.055 190 T HN 0.664 nan 8.240 nan 0.000 0.500 191 Q N 0.151 119.968 119.800 0.029 0.000 2.286 191 Q HA 0.352 4.712 4.340 0.032 0.000 0.290 191 Q C 1.380 177.410 176.000 0.050 0.000 1.049 191 Q CA 1.371 57.192 55.803 0.030 0.000 0.923 191 Q CB -0.268 28.483 28.738 0.020 0.000 1.183 191 Q HN 1.274 nan 8.270 nan 0.000 0.383 192 G N 2.335 111.166 108.800 0.051 0.000 2.176 192 G HA2 -0.310 3.669 3.960 0.032 0.000 0.253 192 G HA3 -0.310 3.669 3.960 0.032 0.000 0.253 192 G C 0.105 175.053 174.900 0.080 0.000 0.979 192 G CA 0.355 45.487 45.100 0.054 0.000 0.641 192 G HN 0.876 nan 8.290 nan 0.000 0.530 193 S N -0.605 115.171 115.700 0.127 0.000 2.645 193 S HA 0.701 5.190 4.470 0.032 0.000 0.266 193 S C 0.080 174.784 174.600 0.173 0.000 1.258 193 S CA 0.535 58.852 58.200 0.194 0.000 0.990 193 S CB 1.849 65.292 63.200 0.405 0.000 0.967 193 S HN 0.561 nan 8.310 nan 0.000 0.556 194 T N 1.161 115.824 114.554 0.180 0.000 2.779 194 T HA 0.540 4.910 4.350 0.032 0.000 0.280 194 T C -0.624 174.203 174.700 0.211 0.000 0.987 194 T CA -0.432 61.755 62.100 0.145 0.000 0.966 194 T CB 0.150 69.069 68.868 0.085 0.000 0.933 194 T HN 0.762 nan 8.240 nan 0.000 0.442 195 C N 2.878 122.304 119.300 0.211 0.000 2.493 195 C HA 0.934 5.413 4.460 0.032 0.000 0.326 195 C C 0.439 175.551 174.990 0.203 0.000 1.200 195 C CA -0.808 58.385 59.018 0.291 0.000 1.739 195 C CB 0.728 28.665 27.740 0.329 0.000 2.300 195 C HN 1.003 nan 8.230 nan 0.000 0.500 196 A N 2.033 125.004 122.820 0.251 0.000 2.343 196 A HA 0.792 5.131 4.320 0.032 0.000 0.316 196 A C -1.110 176.660 177.584 0.310 0.000 1.104 196 A CA -0.293 51.843 52.037 0.164 0.000 0.768 196 A CB 0.872 19.944 19.000 0.119 0.000 1.213 196 A HN 0.730 nan 8.150 nan 0.000 0.456 197 V N 2.927 122.930 119.914 0.148 0.000 2.376 197 V HA 0.363 4.502 4.120 0.032 0.000 0.287 197 V C -1.193 174.973 176.094 0.120 0.000 1.015 197 V CA -0.240 62.199 62.300 0.232 0.000 0.834 197 V CB 0.663 32.541 31.823 0.093 0.000 1.001 197 V HN 0.714 nan 8.190 nan 0.000 0.428 198 F N 3.151 123.192 119.950 0.152 0.000 2.390 198 F HA 0.702 5.248 4.527 0.031 0.000 0.361 198 F C 0.960 176.834 175.800 0.123 0.000 1.124 198 F CA 0.022 58.096 58.000 0.123 0.000 1.149 198 F CB 1.343 40.412 39.000 0.114 0.000 1.160 198 F HN 0.749 nan 8.300 nan 0.000 0.501 199 G N 4.275 113.214 108.800 0.231 0.000 3.434 199 G HA2 -0.108 3.871 3.960 0.032 0.000 0.686 199 G HA3 -0.108 3.871 3.960 0.032 0.000 0.686 199 G C -0.836 174.149 174.900 0.141 0.000 1.099 199 G CA -1.093 44.118 45.100 0.185 0.000 0.931 199 G HN 0.674 nan 8.290 nan 0.000 0.520 200 L N 2.688 123.990 121.223 0.131 0.000 3.141 200 L HA 0.454 4.813 4.340 0.032 0.000 0.263 200 L C 1.559 178.487 176.870 0.097 0.000 1.312 200 L CA 0.020 54.930 54.840 0.117 0.000 1.012 200 L CB 0.245 42.400 42.059 0.160 0.000 1.408 200 L HN 0.745 nan 8.230 nan 0.000 0.559 201 G N -0.500 108.352 108.800 0.087 0.000 2.508 201 G HA2 0.326 4.306 3.960 0.032 0.000 0.278 201 G HA3 0.326 4.306 3.960 0.032 0.000 0.278 201 G C 1.062 176.003 174.900 0.068 0.000 1.389 201 G CA 0.215 45.357 45.100 0.070 0.000 1.050 201 G HN 0.260 nan 8.290 nan 0.000 0.522 202 G N -1.376 107.462 108.800 0.062 0.000 2.442 202 G HA2 -0.157 3.822 3.960 0.032 0.000 0.219 202 G HA3 -0.157 3.822 3.960 0.032 0.000 0.219 202 G C 1.598 176.541 174.900 0.071 0.000 1.141 202 G CA 1.495 46.638 45.100 0.071 0.000 0.763 202 G HN 0.413 nan 8.290 nan 0.000 0.554 203 V N 1.300 121.253 119.914 0.064 0.000 2.379 203 V HA 0.010 4.149 4.120 0.032 0.000 0.245 203 V C 3.124 179.228 176.094 0.018 0.000 1.044 203 V CA 1.797 64.125 62.300 0.047 0.000 1.036 203 V CB -1.001 30.863 31.823 0.069 0.000 0.664 203 V HN 0.421 nan 8.190 nan 0.000 0.453 204 G N -0.010 108.815 108.800 0.042 0.000 2.422 204 G HA2 -0.194 3.785 3.960 0.032 0.000 0.218 204 G HA3 -0.194 3.785 3.960 0.032 0.000 0.218 204 G C 1.591 176.493 174.900 0.004 0.000 1.146 204 G CA 0.817 45.934 45.100 0.028 0.000 0.769 204 G HN 0.461 nan 8.290 nan 0.000 0.547 205 L N 0.774 122.020 121.223 0.038 0.000 2.141 205 L HA -0.064 4.295 4.340 0.032 0.000 0.209 205 L C 3.121 180.020 176.870 0.047 0.000 1.094 205 L CA 1.092 55.964 54.840 0.052 0.000 0.763 205 L CB -0.269 41.839 42.059 0.082 0.000 0.908 205 L HN 0.173 nan 8.230 nan 0.000 0.437 206 S N -0.590 115.126 115.700 0.027 0.000 2.387 206 S HA -0.114 4.375 4.470 0.032 0.000 0.226 206 S C 2.072 176.597 174.600 -0.126 0.000 1.026 206 S CA 0.907 59.093 58.200 -0.024 0.000 0.972 206 S CB -0.138 62.985 63.200 -0.129 0.000 0.814 206 S HN 0.149 nan 8.310 nan 0.000 0.477 207 V N 2.455 122.253 119.914 -0.193 0.000 2.287 207 V HA -0.223 3.916 4.120 0.032 0.000 0.248 207 V C 2.081 177.982 176.094 -0.321 0.000 1.053 207 V CA 1.690 63.765 62.300 -0.376 0.000 1.027 207 V CB -0.751 30.777 31.823 -0.493 0.000 0.646 207 V HN 0.451 nan 8.190 nan 0.000 0.447 208 I N -0.777 119.695 120.570 -0.165 0.000 2.163 208 I HA -0.350 3.839 4.170 0.032 0.000 0.243 208 I C 2.572 178.670 176.117 -0.032 0.000 1.085 208 I CA 2.002 63.250 61.300 -0.086 0.000 1.347 208 I CB -0.354 37.635 38.000 -0.018 0.000 1.044 208 I HN 0.280 nan 8.210 nan 0.000 0.408 209 M N 0.132 119.762 119.600 0.051 0.000 2.149 209 M HA -0.161 4.339 4.480 0.032 0.000 0.261 209 M C 2.368 178.751 176.300 0.139 0.000 1.064 209 M CA 2.068 57.477 55.300 0.183 0.000 1.102 209 M CB -0.890 31.928 32.600 0.364 0.000 1.369 209 M HN 0.414 nan 8.290 nan 0.000 0.408 210 G N -0.595 108.153 108.800 -0.087 0.000 2.402 210 G HA2 -0.182 3.798 3.960 0.032 0.000 0.216 210 G HA3 -0.182 3.798 3.960 0.032 0.000 0.216 210 G C 1.499 176.198 174.900 -0.334 0.000 1.162 210 G CA 0.862 45.648 45.100 -0.524 0.000 0.777 210 G HN 0.464 nan 8.290 nan 0.000 0.539 211 C N 0.070 119.220 119.300 -0.249 0.000 2.429 211 C HA 0.060 4.540 4.460 0.032 0.000 0.277 211 C C 2.717 177.659 174.990 -0.080 0.000 1.262 211 C CA 1.132 60.051 59.018 -0.165 0.000 1.733 211 C CB -0.569 27.102 27.740 -0.116 0.000 2.010 211 C HN 0.551 nan 8.230 nan 0.000 0.483 212 K N 1.218 121.597 120.400 -0.036 0.000 2.026 212 K HA -0.132 4.208 4.320 0.032 0.000 0.208 212 K C 2.137 178.752 176.600 0.026 0.000 1.048 212 K CA 1.605 57.902 56.287 0.016 0.000 0.929 212 K CB -0.310 32.223 32.500 0.054 0.000 0.713 212 K HN 0.399 nan 8.250 nan 0.000 0.439 213 A N 0.907 123.748 122.820 0.035 0.000 1.933 213 A HA -0.085 4.255 4.320 0.032 0.000 0.218 213 A C 2.187 179.769 177.584 -0.004 0.000 1.175 213 A CA 1.801 53.875 52.037 0.062 0.000 0.628 213 A CB -0.626 18.452 19.000 0.130 0.000 0.814 213 A HN 0.475 nan 8.150 nan 0.000 0.444 214 A N -1.856 120.920 122.820 -0.073 0.000 2.206 214 A HA 0.390 4.729 4.320 0.032 0.000 0.211 214 A C 1.796 179.356 177.584 -0.039 0.000 1.158 214 A CA 1.261 53.248 52.037 -0.083 0.000 0.761 214 A CB -0.925 17.980 19.000 -0.159 0.000 0.801 214 A HN 1.924 nan 8.150 nan 0.000 0.473 215 G N -1.807 106.985 108.800 -0.013 0.000 2.136 215 G HA2 0.110 4.089 3.960 0.032 0.000 0.242 215 G HA3 0.110 4.089 3.960 0.032 0.000 0.242 215 G C 0.424 175.334 174.900 0.017 0.000 0.989 215 G CA 0.254 45.358 45.100 0.008 0.000 0.682 215 G HN 1.629 nan 8.290 nan 0.000 0.522 216 A N -0.197 122.630 122.820 0.013 0.000 2.565 216 A HA 0.647 4.986 4.320 0.032 0.000 0.237 216 A C 1.745 179.356 177.584 0.044 0.000 1.053 216 A CA 1.197 53.261 52.037 0.044 0.000 0.755 216 A CB 0.301 19.331 19.000 0.051 0.000 0.980 216 A HN 1.859 nan 8.150 nan 0.000 0.506 217 A N 3.128 125.980 122.820 0.055 0.000 1.970 217 A HA 0.137 4.476 4.320 0.032 0.000 0.216 217 A C 1.219 178.826 177.584 0.038 0.000 1.170 217 A CA 0.943 53.006 52.037 0.042 0.000 0.645 217 A CB 0.041 19.065 19.000 0.041 0.000 0.816 217 A HN 0.788 nan 8.150 nan 0.000 0.447 218 R N -1.115 119.415 120.500 0.049 0.000 2.628 218 R HA 0.690 5.049 4.340 0.032 0.000 0.288 218 R C -1.766 174.562 176.300 0.048 0.000 0.980 218 R CA -0.342 55.780 56.100 0.037 0.000 0.891 218 R CB 1.862 32.182 30.300 0.033 0.000 1.188 218 R HN 0.214 nan 8.270 nan 0.000 0.450 219 I N 4.501 125.086 120.570 0.026 0.000 2.503 219 I HA 0.345 4.534 4.170 0.032 0.000 0.282 219 I C -0.605 175.505 176.117 -0.012 0.000 1.059 219 I CA -0.457 60.859 61.300 0.026 0.000 1.081 219 I CB 1.768 39.778 38.000 0.016 0.000 1.210 219 I HN 0.436 nan 8.210 nan 0.000 0.450 220 I N 5.414 125.971 120.570 -0.021 0.000 2.307 220 I HA 0.375 4.564 4.170 0.032 0.000 0.289 220 I C 0.918 176.959 176.117 -0.126 0.000 1.021 220 I CA -0.299 60.948 61.300 -0.088 0.000 1.224 220 I CB 1.327 39.268 38.000 -0.097 0.000 1.376 220 I HN 0.591 nan 8.210 nan 0.000 0.470 221 G N 5.802 114.503 108.800 -0.165 0.000 2.390 221 G HA2 0.517 4.496 3.960 0.032 0.000 0.270 221 G HA3 0.517 4.496 3.960 0.032 0.000 0.270 221 G C -0.584 174.170 174.900 -0.244 0.000 1.211 221 G CA -0.216 44.789 45.100 -0.157 0.000 0.842 221 G HN 0.367 nan 8.290 nan 0.000 0.519 222 V N 3.178 122.965 119.914 -0.211 0.000 2.483 222 V HA 0.562 4.702 4.120 0.032 0.000 0.297 222 V C -0.825 175.292 176.094 0.038 0.000 1.027 222 V CA -0.715 61.453 62.300 -0.219 0.000 0.855 222 V CB 1.779 33.193 31.823 -0.682 0.000 0.995 222 V HN 0.811 nan 8.190 nan 0.000 0.424 223 D N 2.553 123.104 120.400 0.252 0.000 2.803 223 D HA 0.329 4.988 4.640 0.032 0.000 0.218 223 D C 0.516 176.956 176.300 0.234 0.000 1.245 223 D CA -0.467 53.691 54.000 0.264 0.000 0.821 223 D CB 2.461 43.444 40.800 0.304 0.000 1.626 223 D HN 0.496 nan 8.370 nan 0.000 0.487 224 I N -0.150 120.500 120.570 0.133 0.000 3.428 224 I HA 0.184 4.373 4.170 0.032 0.000 0.286 224 I C 0.554 176.664 176.117 -0.012 0.000 1.287 224 I CA 0.128 61.480 61.300 0.086 0.000 1.396 224 I CB -0.085 37.966 38.000 0.084 0.000 1.062 224 I HN -0.034 nan 8.210 nan 0.000 0.471 225 N N 2.962 121.618 118.700 -0.073 0.000 2.609 225 N HA 0.102 4.861 4.740 0.032 0.000 0.234 225 N C 0.925 176.159 175.510 -0.461 0.000 1.001 225 N CA -0.440 52.507 53.050 -0.173 0.000 0.926 225 N CB 0.982 39.415 38.487 -0.090 0.000 1.130 225 N HN 0.398 nan 8.380 nan 0.000 0.510 226 K N 1.618 121.660 120.400 -0.598 0.000 2.360 226 K HA -0.079 4.260 4.320 0.032 0.000 0.201 226 K C -0.066 176.095 176.600 -0.732 0.000 1.046 226 K CA 0.998 56.601 56.287 -1.140 0.000 0.945 226 K CB 0.241 32.403 32.500 -0.564 0.000 0.750 226 K HN 0.234 nan 8.250 nan 0.000 0.464 227 D N 1.515 121.697 120.400 -0.364 0.000 2.310 227 D HA -0.076 4.583 4.640 0.032 0.000 0.212 227 D C 1.240 177.468 176.300 -0.120 0.000 0.965 227 D CA 0.781 54.676 54.000 -0.176 0.000 0.879 227 D CB 0.151 40.893 40.800 -0.096 0.000 0.921 227 D HN 0.258 nan 8.370 nan 0.000 0.510 228 K N 0.005 120.301 120.400 -0.172 0.000 2.418 228 K HA 0.015 4.354 4.320 0.032 0.000 0.195 228 K C 1.598 178.315 176.600 0.194 0.000 1.035 228 K CA 0.066 56.361 56.287 0.012 0.000 1.003 228 K CB -0.099 32.432 32.500 0.051 0.000 0.793 228 K HN 0.169 nan 8.250 nan 0.000 0.494 229 F N 1.611 121.576 119.950 0.024 0.000 2.146 229 F HA -0.048 4.498 4.527 0.032 0.000 0.298 229 F C 2.511 178.324 175.800 0.021 0.000 1.096 229 F CA 0.353 58.365 58.000 0.021 0.000 1.275 229 F CB -1.407 37.605 39.000 0.020 0.000 1.008 229 F HN -0.017 nan 8.300 nan 0.000 0.480 230 A N 0.034 122.981 122.820 0.211 0.000 1.883 230 A HA -0.273 4.066 4.320 0.032 0.000 0.217 230 A C 2.252 179.896 177.584 0.099 0.000 1.186 230 A CA 2.263 54.376 52.037 0.126 0.000 0.624 230 A CB -0.704 18.346 19.000 0.083 0.000 0.822 230 A HN 0.241 nan 8.150 nan 0.000 0.444 231 K N 0.051 120.509 120.400 0.097 0.000 2.103 231 K HA 0.123 4.462 4.320 0.032 0.000 0.204 231 K C 1.981 178.634 176.600 0.087 0.000 1.052 231 K CA 1.507 57.843 56.287 0.081 0.000 0.945 231 K CB -0.628 31.916 32.500 0.073 0.000 0.722 231 K HN 0.306 nan 8.250 nan 0.000 0.443 232 A N 1.191 124.077 122.820 0.109 0.000 1.908 232 A HA -0.208 4.131 4.320 0.032 0.000 0.218 232 A C 1.936 179.555 177.584 0.058 0.000 1.181 232 A CA 1.955 54.045 52.037 0.089 0.000 0.627 232 A CB -0.465 18.600 19.000 0.108 0.000 0.818 232 A HN 0.382 nan 8.150 nan 0.000 0.445 233 K N -0.430 120.006 120.400 0.059 0.000 2.097 233 K HA -0.131 4.209 4.320 0.032 0.000 0.205 233 K C 1.894 178.520 176.600 0.043 0.000 1.050 233 K CA 1.446 57.755 56.287 0.038 0.000 0.938 233 K CB -0.197 32.325 32.500 0.036 0.000 0.718 233 K HN 0.633 nan 8.250 nan 0.000 0.442 234 E N 0.696 120.928 120.200 0.053 0.000 2.118 234 E HA -0.160 4.210 4.350 0.032 0.000 0.195 234 E C 1.845 178.479 176.600 0.057 0.000 0.992 234 E CA 1.572 58.003 56.400 0.051 0.000 0.804 234 E CB -0.060 29.671 29.700 0.051 0.000 0.741 234 E HN 0.244 nan 8.360 nan 0.000 0.458 235 V N -3.602 116.351 119.914 0.065 0.000 3.649 235 V HA 0.405 4.544 4.120 0.032 0.000 0.275 235 V C 1.194 177.329 176.094 0.069 0.000 1.281 235 V CA 0.739 63.085 62.300 0.078 0.000 1.143 235 V CB 0.377 32.256 31.823 0.094 0.000 0.892 235 V HN 0.291 nan 8.190 nan 0.000 0.441 236 G N -0.646 108.184 108.800 0.049 0.000 2.613 236 G HA2 0.126 4.105 3.960 0.032 0.000 0.199 236 G HA3 0.126 4.105 3.960 0.032 0.000 0.199 236 G C 0.376 175.288 174.900 0.020 0.000 0.991 236 G CA -0.031 45.092 45.100 0.038 0.000 0.756 236 G HN 1.321 nan 8.290 nan 0.000 0.515 237 A N 1.163 123.991 122.820 0.012 0.000 2.488 237 A HA 0.572 4.911 4.320 0.032 0.000 0.249 237 A C 1.654 179.229 177.584 -0.015 0.000 1.083 237 A CA 1.531 53.561 52.037 -0.011 0.000 0.768 237 A CB 0.295 19.276 19.000 -0.032 0.000 1.017 237 A HN 1.243 nan 8.150 nan 0.000 0.496 238 T N 0.019 114.561 114.554 -0.020 0.000 3.035 238 T HA 0.197 4.567 4.350 0.032 0.000 0.259 238 T C 0.448 175.125 174.700 -0.038 0.000 1.078 238 T CA 1.048 63.137 62.100 -0.017 0.000 1.132 238 T CB -0.070 68.795 68.868 -0.005 0.000 0.900 238 T HN 0.720 nan 8.240 nan 0.000 0.480 239 E N -0.961 119.196 120.200 -0.072 0.000 2.390 239 E HA 0.587 4.957 4.350 0.032 0.000 0.277 239 E C -1.705 174.767 176.600 -0.213 0.000 0.939 239 E CA -0.991 55.340 56.400 -0.114 0.000 0.769 239 E CB 2.416 32.062 29.700 -0.090 0.000 1.251 239 E HN 0.158 nan 8.360 nan 0.000 0.450 240 C N 1.522 120.612 119.300 -0.350 0.000 2.563 240 C HA 0.723 5.203 4.460 0.032 0.000 0.314 240 C C -0.683 173.916 174.990 -0.652 0.000 1.199 240 C CA -0.694 57.902 59.018 -0.702 0.000 1.564 240 C CB 1.071 27.960 27.740 -1.417 0.000 2.173 240 C HN 0.531 nan 8.230 nan 0.000 0.485 241 V N 1.276 120.878 119.914 -0.520 0.000 2.656 241 V HA 0.669 4.808 4.120 0.032 0.000 0.307 241 V C -0.810 175.367 176.094 0.139 0.000 1.051 241 V CA -0.430 61.806 62.300 -0.107 0.000 0.893 241 V CB 1.830 33.606 31.823 -0.079 0.000 0.999 241 V HN 0.823 nan 8.190 nan 0.000 0.426 242 N N 4.692 123.638 118.700 0.410 0.000 2.437 242 N HA 0.523 5.283 4.740 0.032 0.000 0.259 242 N C -1.909 173.811 175.510 0.350 0.000 0.983 242 N CA -2.342 50.963 53.050 0.424 0.000 0.937 242 N CB 2.080 40.797 38.487 0.383 0.000 1.122 242 N HN 0.381 nan 8.380 nan 0.000 0.499 243 P HA -0.146 nan 4.420 nan 0.000 0.218 243 P C 0.607 178.056 177.300 0.250 0.000 1.146 243 P CA 1.430 64.668 63.100 0.229 0.000 0.813 243 P CB 0.337 32.132 31.700 0.159 0.000 0.778 244 Q N -1.100 118.812 119.800 0.187 0.000 2.369 244 Q HA -0.109 4.251 4.340 0.032 0.000 0.206 244 Q C 1.023 177.078 176.000 0.091 0.000 0.963 244 Q CA 0.824 56.700 55.803 0.121 0.000 0.894 244 Q CB -0.355 28.432 28.738 0.081 0.000 0.965 244 Q HN 0.323 nan 8.270 nan 0.000 0.475 245 D N -0.724 119.732 120.400 0.094 0.000 2.355 245 D HA -0.023 4.636 4.640 0.032 0.000 0.218 245 D C -0.494 175.652 176.300 -0.256 0.000 1.004 245 D CA 0.732 54.667 54.000 -0.110 0.000 0.880 245 D CB 0.205 40.859 40.800 -0.242 0.000 0.911 245 D HN 0.170 nan 8.370 nan 0.000 0.528 246 Y N 0.027 120.349 120.300 0.036 0.000 2.429 246 Y HA 0.297 4.866 4.550 0.032 0.000 0.342 246 Y C 1.481 177.396 175.900 0.026 0.000 1.004 246 Y CA -0.905 57.212 58.100 0.028 0.000 1.075 246 Y CB 1.736 40.211 38.460 0.026 0.000 1.214 246 Y HN -0.409 nan 8.280 nan 0.000 0.455 247 K N 1.210 121.709 120.400 0.165 0.000 2.103 247 K HA -0.011 4.328 4.320 0.032 0.000 0.204 247 K C 0.040 176.701 176.600 0.102 0.000 1.052 247 K CA 0.935 57.284 56.287 0.104 0.000 0.945 247 K CB 0.111 32.651 32.500 0.068 0.000 0.722 247 K HN 0.536 nan 8.250 nan 0.000 0.443 248 K N 1.420 121.891 120.400 0.119 0.000 2.126 248 K HA 0.167 4.506 4.320 0.032 0.000 0.257 248 K C -2.532 174.102 176.600 0.057 0.000 1.007 248 K CA -1.973 54.355 56.287 0.069 0.000 0.928 248 K CB 0.431 32.959 32.500 0.047 0.000 1.013 248 K HN -0.183 nan 8.250 nan 0.000 0.473 249 P HA -0.025 nan 4.420 nan 0.000 0.269 249 P C 0.424 177.724 177.300 -0.001 0.000 1.209 249 P CA -0.098 63.018 63.100 0.027 0.000 0.776 249 P CB 0.426 32.135 31.700 0.015 0.000 0.876 250 I N 2.252 122.831 120.570 0.017 0.000 2.454 250 I HA -0.246 3.943 4.170 0.032 0.000 0.254 250 I C 2.141 178.253 176.117 -0.007 0.000 1.156 250 I CA 1.423 62.704 61.300 -0.033 0.000 1.433 250 I CB -0.653 37.364 38.000 0.028 0.000 1.082 250 I HN 0.391 nan 8.210 nan 0.000 0.432 251 Q N -0.026 119.799 119.800 0.041 0.000 2.170 251 Q HA -0.253 4.106 4.340 0.032 0.000 0.203 251 Q C 1.803 177.786 176.000 -0.028 0.000 0.976 251 Q CA 1.756 57.574 55.803 0.025 0.000 0.858 251 Q CB -0.792 27.941 28.738 -0.008 0.000 0.907 251 Q HN 0.603 nan 8.270 nan 0.000 0.433 252 E N 0.579 120.755 120.200 -0.040 0.000 2.047 252 E HA -0.107 4.263 4.350 0.032 0.000 0.191 252 E C 2.284 178.838 176.600 -0.075 0.000 0.987 252 E CA 1.293 57.663 56.400 -0.050 0.000 0.799 252 E CB 0.100 29.780 29.700 -0.034 0.000 0.752 252 E HN 0.216 nan 8.360 nan 0.000 0.449 253 V N 1.720 121.558 119.914 -0.126 0.000 2.252 253 V HA -0.295 3.845 4.120 0.032 0.000 0.249 253 V C 2.424 178.416 176.094 -0.171 0.000 1.056 253 V CA 1.652 63.821 62.300 -0.217 0.000 1.022 253 V CB -0.503 31.016 31.823 -0.506 0.000 0.641 253 V HN 0.270 nan 8.190 nan 0.000 0.445 254 L N -0.625 120.513 121.223 -0.141 0.000 2.093 254 L HA -0.148 4.212 4.340 0.032 0.000 0.208 254 L C 2.636 179.467 176.870 -0.065 0.000 1.085 254 L CA 1.814 56.596 54.840 -0.097 0.000 0.755 254 L CB -0.981 41.046 42.059 -0.052 0.000 0.904 254 L HN 0.346 nan 8.230 nan 0.000 0.435 255 T N -0.594 113.924 114.554 -0.060 0.000 2.684 255 T HA -0.204 4.166 4.350 0.032 0.000 0.267 255 T C 1.734 176.403 174.700 -0.052 0.000 1.036 255 T CA 1.472 63.537 62.100 -0.059 0.000 1.148 255 T CB -0.155 68.674 68.868 -0.064 0.000 0.863 255 T HN 0.394 nan 8.240 nan 0.000 0.436 256 E N 0.724 120.894 120.200 -0.051 0.000 2.038 256 E HA -0.104 4.265 4.350 0.032 0.000 0.195 256 E C 2.283 178.864 176.600 -0.032 0.000 1.000 256 E CA 1.192 57.570 56.400 -0.037 0.000 0.803 256 E CB -0.263 29.417 29.700 -0.032 0.000 0.750 256 E HN 0.467 nan 8.360 nan 0.000 0.448 257 M N 0.646 120.220 119.600 -0.044 0.000 2.202 257 M HA -0.140 4.360 4.480 0.032 0.000 0.262 257 M C 2.122 178.407 176.300 -0.024 0.000 1.063 257 M CA 1.495 56.774 55.300 -0.035 0.000 1.097 257 M CB -0.136 32.431 32.600 -0.055 0.000 1.382 257 M HN 0.047 nan 8.290 nan 0.000 0.413 258 S N -1.176 114.507 115.700 -0.027 0.000 2.597 258 S HA 0.176 4.665 4.470 0.032 0.000 0.224 258 S C 0.151 174.744 174.600 -0.011 0.000 0.955 258 S CA -0.305 57.886 58.200 -0.015 0.000 0.933 258 S CB -0.694 62.496 63.200 -0.017 0.000 0.788 258 S HN 0.616 nan 8.310 nan 0.000 0.488 259 N N 0.911 119.602 118.700 -0.015 0.000 2.740 259 N HA -0.132 4.627 4.740 0.032 0.000 0.248 259 N C 0.563 176.062 175.510 -0.019 0.000 1.062 259 N CA 0.377 53.420 53.050 -0.011 0.000 0.704 259 N CB -1.507 36.980 38.487 0.001 0.000 0.968 259 N HN 0.860 nan 8.380 nan 0.000 0.547 260 G N -2.002 106.775 108.800 -0.038 0.000 2.198 260 G HA2 0.405 4.384 3.960 0.032 0.000 0.156 260 G HA3 0.405 4.384 3.960 0.032 0.000 0.156 260 G C 0.339 175.179 174.900 -0.101 0.000 1.012 260 G CA 0.040 45.103 45.100 -0.062 0.000 0.692 260 G HN 1.387 nan 8.290 nan 0.000 0.492 261 G N -1.852 106.896 108.800 -0.087 0.000 2.525 261 G HA2 0.492 4.471 3.960 0.032 0.000 0.685 261 G HA3 0.492 4.471 3.960 0.032 0.000 0.685 261 G C -0.007 174.836 174.900 -0.094 0.000 1.285 261 G CA 0.152 45.184 45.100 -0.113 0.000 0.849 261 G HN 1.900 nan 8.290 nan 0.000 0.653 262 V N -1.035 118.831 119.914 -0.079 0.000 3.036 262 V HA 0.627 4.767 4.120 0.032 0.000 0.308 262 V C 1.094 177.126 176.094 -0.103 0.000 1.070 262 V CA 0.609 62.885 62.300 -0.039 0.000 1.056 262 V CB 1.639 33.473 31.823 0.018 0.000 1.084 262 V HN 0.730 nan 8.190 nan 0.000 0.471 263 D N 0.888 121.239 120.400 -0.082 0.000 2.149 263 D HA 0.080 4.740 4.640 0.032 0.000 0.201 263 D C -0.161 175.670 176.300 -0.781 0.000 0.972 263 D CA 1.901 55.686 54.000 -0.358 0.000 0.835 263 D CB 0.122 40.753 40.800 -0.282 0.000 0.966 263 D HN 0.564 nan 8.370 nan 0.000 0.476 264 F N -0.037 119.913 119.950 0.000 0.000 2.573 264 F HA 0.224 4.772 4.527 0.035 0.000 0.316 264 F C -0.019 175.690 175.800 -0.151 0.000 1.148 264 F CA -1.004 56.923 58.000 -0.122 0.000 0.940 264 F CB 2.039 41.014 39.000 -0.042 0.000 1.214 264 F HN -0.319 nan 8.300 nan 0.000 0.448 265 S N 1.525 117.119 115.700 -0.177 0.000 2.599 265 S HA 0.895 5.384 4.470 0.032 0.000 0.294 265 S C -1.392 172.991 174.600 -0.361 0.000 1.094 265 S CA -0.721 57.448 58.200 -0.051 0.000 0.931 265 S CB 2.002 65.245 63.200 0.072 0.000 1.093 265 S HN 0.330 nan 8.310 nan 0.000 0.488 266 F N 0.362 120.456 119.950 0.239 0.000 2.557 266 F HA 0.459 5.005 4.527 0.031 0.000 0.316 266 F C 0.062 175.988 175.800 0.210 0.000 1.141 266 F CA -0.597 57.512 58.000 0.182 0.000 0.922 266 F CB 1.978 41.063 39.000 0.142 0.000 1.194 266 F HN 0.610 nan 8.300 nan 0.000 0.443 267 E N 3.079 123.428 120.200 0.248 0.000 2.115 267 E HA 0.415 4.784 4.350 0.032 0.000 0.282 267 E C -0.814 175.912 176.600 0.210 0.000 0.987 267 E CA -0.118 56.385 56.400 0.171 0.000 0.797 267 E CB 1.560 31.289 29.700 0.049 0.000 1.086 267 E HN 0.511 nan 8.360 nan 0.000 0.397 268 V N 6.554 126.611 119.914 0.237 0.000 2.727 268 V HA 0.231 4.371 4.120 0.032 0.000 0.336 268 V C 0.739 176.937 176.094 0.172 0.000 1.228 268 V CA -0.073 62.340 62.300 0.188 0.000 1.270 268 V CB -0.418 31.508 31.823 0.170 0.000 1.486 268 V HN 0.609 nan 8.190 nan 0.000 0.638 269 I N 0.425 121.096 120.570 0.167 0.000 3.669 269 I HA 0.608 4.797 4.170 0.032 0.000 0.255 269 I C 1.497 177.712 176.117 0.163 0.000 1.144 269 I CA 0.703 62.100 61.300 0.162 0.000 1.447 269 I CB 0.636 38.736 38.000 0.166 0.000 1.622 269 I HN 0.429 nan 8.210 nan 0.000 0.435 270 G N 2.438 111.312 108.800 0.124 0.000 2.468 270 G HA2 -0.091 3.888 3.960 0.032 0.000 0.143 270 G HA3 -0.091 3.888 3.960 0.032 0.000 0.143 270 G C -0.338 174.591 174.900 0.047 0.000 1.065 270 G CA -0.707 44.446 45.100 0.088 0.000 0.776 270 G HN 0.189 nan 8.290 nan 0.000 0.486 271 R N -0.506 120.023 120.500 0.049 0.000 2.686 271 R HA 0.612 4.971 4.340 0.032 0.000 0.286 271 R C 1.506 177.821 176.300 0.024 0.000 0.969 271 R CA -0.996 55.124 56.100 0.034 0.000 0.898 271 R CB 1.424 31.754 30.300 0.051 0.000 1.183 271 R HN 0.097 nan 8.270 nan 0.000 0.456 272 L N 1.503 122.736 121.223 0.017 0.000 2.046 272 L HA -0.240 4.120 4.340 0.032 0.000 0.208 272 L C 1.866 178.753 176.870 0.029 0.000 1.077 272 L CA 1.525 56.379 54.840 0.023 0.000 0.747 272 L CB -0.412 41.657 42.059 0.017 0.000 0.896 272 L HN 0.755 nan 8.230 nan 0.000 0.432 273 D N -0.621 119.791 120.400 0.019 0.000 2.117 273 D HA -0.193 4.466 4.640 0.032 0.000 0.198 273 D C 1.926 178.213 176.300 -0.021 0.000 0.982 273 D CA 1.971 55.977 54.000 0.009 0.000 0.828 273 D CB -0.882 39.928 40.800 0.017 0.000 0.967 273 D HN 0.369 nan 8.370 nan 0.000 0.464 274 T N -1.789 112.751 114.554 -0.023 0.000 2.951 274 T HA -0.026 4.344 4.350 0.032 0.000 0.268 274 T C 2.220 176.797 174.700 -0.206 0.000 1.073 274 T CA 0.837 62.867 62.100 -0.117 0.000 1.134 274 T CB -0.464 68.387 68.868 -0.028 0.000 0.884 274 T HN 0.090 nan 8.240 nan 0.000 0.479 275 M N 0.926 120.496 119.600 -0.050 0.000 2.080 275 M HA -0.060 4.439 4.480 0.032 0.000 0.260 275 M C 2.465 178.801 176.300 0.059 0.000 1.068 275 M CA 1.414 56.752 55.300 0.064 0.000 1.109 275 M CB -0.627 32.075 32.600 0.171 0.000 1.342 275 M HN 0.147 nan 8.290 nan 0.000 0.405 276 V N -0.352 119.570 119.914 0.013 0.000 2.358 276 V HA -0.214 3.925 4.120 0.032 0.000 0.246 276 V C 2.309 178.274 176.094 -0.216 0.000 1.047 276 V CA 2.114 64.348 62.300 -0.110 0.000 1.035 276 V CB -1.052 30.740 31.823 -0.052 0.000 0.658 276 V HN 0.496 nan 8.190 nan 0.000 0.452 277 T N 0.584 115.018 114.554 -0.200 0.000 2.708 277 T HA -0.175 4.194 4.350 0.032 0.000 0.266 277 T C 2.080 176.572 174.700 -0.347 0.000 1.037 277 T CA 1.755 63.724 62.100 -0.218 0.000 1.146 277 T CB -0.420 68.350 68.868 -0.163 0.000 0.865 277 T HN 0.570 nan 8.240 nan 0.000 0.435 278 A N 1.119 123.571 122.820 -0.613 0.000 1.933 278 A HA -0.005 4.334 4.320 0.032 0.000 0.218 278 A C 2.233 179.622 177.584 -0.326 0.000 1.175 278 A CA 1.265 52.922 52.037 -0.633 0.000 0.628 278 A CB -0.782 17.785 19.000 -0.721 0.000 0.814 278 A HN 0.415 nan 8.150 nan 0.000 0.444 279 L N 0.062 121.048 121.223 -0.395 0.000 2.017 279 L HA -0.123 4.236 4.340 0.032 0.000 0.208 279 L C 2.467 179.097 176.870 -0.400 0.000 1.073 279 L CA 2.665 57.173 54.840 -0.553 0.000 0.745 279 L CB -0.687 40.726 42.059 -1.077 0.000 0.894 279 L HN 0.276 nan 8.230 nan 0.000 0.432 280 S N -1.091 114.412 115.700 -0.328 0.000 2.399 280 S HA -0.207 4.282 4.470 0.032 0.000 0.231 280 S C 2.065 176.563 174.600 -0.171 0.000 1.022 280 S CA 1.277 59.336 58.200 -0.235 0.000 0.983 280 S CB -0.912 62.180 63.200 -0.181 0.000 0.803 280 S HN 0.832 nan 8.310 nan 0.000 0.480 281 C N 1.637 120.863 119.300 -0.124 0.000 2.539 281 C HA 0.315 4.794 4.460 0.032 0.000 0.268 281 C C 1.596 176.534 174.990 -0.086 0.000 1.395 281 C CA -1.277 57.709 59.018 -0.054 0.000 1.757 281 C CB -2.361 25.426 27.740 0.078 0.000 1.851 281 C HN 0.676 nan 8.230 nan 0.000 0.545 282 C N 1.097 120.310 119.300 -0.144 0.000 2.534 282 C HA 0.408 4.887 4.460 0.032 0.000 0.385 282 C C 0.610 175.451 174.990 -0.249 0.000 1.264 282 C CA -0.558 58.348 59.018 -0.187 0.000 2.342 282 C CB 0.063 27.676 27.740 -0.212 0.000 2.564 282 C HN 0.681 nan 8.230 nan 0.000 0.603 283 Q N 1.934 121.538 119.800 -0.326 0.000 2.286 283 Q HA 0.004 4.363 4.340 0.032 0.000 0.290 283 Q C 1.437 177.166 176.000 -0.451 0.000 1.049 283 Q CA 0.958 56.492 55.803 -0.448 0.000 0.923 283 Q CB 0.746 29.028 28.738 -0.759 0.000 1.183 283 Q HN 1.027 nan 8.270 nan 0.000 0.383 284 E N 3.088 123.083 120.200 -0.342 0.000 2.204 284 E HA -0.181 4.188 4.350 0.032 0.000 0.195 284 E C 0.938 177.389 176.600 -0.249 0.000 0.990 284 E CA 1.291 57.535 56.400 -0.260 0.000 0.821 284 E CB 0.008 29.595 29.700 -0.188 0.000 0.750 284 E HN 0.576 nan 8.360 nan 0.000 0.477 285 A N 0.474 123.100 122.820 -0.323 0.000 2.014 285 A HA 0.062 4.401 4.320 0.032 0.000 0.210 285 A C 1.158 178.680 177.584 -0.104 0.000 1.188 285 A CA 0.646 52.575 52.037 -0.179 0.000 0.731 285 A CB -0.169 18.782 19.000 -0.082 0.000 0.858 285 A HN 0.546 nan 8.150 nan 0.000 0.464 286 Y N -3.130 117.104 120.300 -0.110 0.000 2.791 286 Y HA 0.525 5.094 4.550 0.032 0.000 0.263 286 Y C 0.658 176.441 175.900 -0.195 0.000 1.089 286 Y CA -1.178 56.846 58.100 -0.127 0.000 1.253 286 Y CB -0.813 37.579 38.460 -0.113 0.000 1.360 286 Y HN 0.093 nan 8.280 nan 0.000 0.569 287 G N 1.319 109.932 108.800 -0.312 0.000 2.544 287 G HA2 0.447 4.426 3.960 0.032 0.000 0.242 287 G HA3 0.447 4.426 3.960 0.032 0.000 0.242 287 G C -0.978 173.787 174.900 -0.224 0.000 1.247 287 G CA -0.099 44.821 45.100 -0.299 0.000 0.840 287 G HN 0.124 nan 8.290 nan 0.000 0.578 288 V N 0.342 120.097 119.914 -0.267 0.000 2.588 288 V HA 0.625 4.764 4.120 0.032 0.000 0.304 288 V C -0.051 175.963 176.094 -0.133 0.000 1.042 288 V CA -0.708 61.515 62.300 -0.128 0.000 0.877 288 V CB 1.921 33.745 31.823 0.002 0.000 0.996 288 V HN 0.815 nan 8.190 nan 0.000 0.425 289 S N 3.360 119.014 115.700 -0.076 0.000 2.532 289 S HA 0.773 5.262 4.470 0.032 0.000 0.299 289 S C -1.081 173.556 174.600 0.061 0.000 1.105 289 S CA -0.433 57.718 58.200 -0.082 0.000 1.018 289 S CB 1.604 64.730 63.200 -0.122 0.000 1.021 289 S HN 0.479 nan 8.310 nan 0.000 0.483 290 V N 6.417 126.278 119.914 -0.088 0.000 2.384 290 V HA 0.484 4.624 4.120 0.032 0.000 0.287 290 V C -0.179 175.971 176.094 0.094 0.000 1.020 290 V CA -0.679 61.627 62.300 0.009 0.000 0.850 290 V CB 1.373 33.194 31.823 -0.002 0.000 0.987 290 V HN 0.822 nan 8.190 nan 0.000 0.436 291 I N 4.884 125.490 120.570 0.059 0.000 2.371 291 I HA 0.233 4.423 4.170 0.032 0.000 0.290 291 I C 0.726 176.869 176.117 0.043 0.000 1.028 291 I CA 0.070 61.394 61.300 0.041 0.000 1.345 291 I CB 1.410 39.360 38.000 -0.083 0.000 1.407 291 I HN 0.403 nan 8.210 nan 0.000 0.501 292 V N 4.902 124.872 119.914 0.093 0.000 3.219 292 V HA 0.166 4.305 4.120 0.032 0.000 0.240 292 V C 1.304 177.449 176.094 0.085 0.000 1.222 292 V CA 0.252 62.607 62.300 0.092 0.000 1.181 292 V CB 0.154 32.055 31.823 0.131 0.000 0.941 292 V HN 0.870 nan 8.190 nan 0.000 0.471 293 G N 0.772 109.631 108.800 0.098 0.000 2.491 293 G HA2 0.331 4.310 3.960 0.032 0.000 0.238 293 G HA3 0.331 4.310 3.960 0.032 0.000 0.238 293 G C -0.488 174.456 174.900 0.074 0.000 1.277 293 G CA 0.104 45.270 45.100 0.109 0.000 0.851 293 G HN 0.115 nan 8.290 nan 0.000 0.573 294 V N 5.527 125.507 119.914 0.110 0.000 2.364 294 V HA 0.307 4.446 4.120 0.032 0.000 0.272 294 V C -1.456 174.591 176.094 -0.078 0.000 1.036 294 V CA -1.086 61.234 62.300 0.034 0.000 0.880 294 V CB 1.391 33.281 31.823 0.112 0.000 0.991 294 V HN 0.707 nan 8.190 nan 0.000 0.460 295 P HA 0.453 nan 4.420 nan 0.000 0.280 295 P C -2.900 174.316 177.300 -0.140 0.000 1.272 295 P CA -2.461 60.579 63.100 -0.100 0.000 0.819 295 P CB 0.452 32.117 31.700 -0.058 0.000 1.122 296 P HA 0.065 nan 4.420 nan 0.000 0.265 296 P C -0.296 176.961 177.300 -0.071 0.000 1.193 296 P CA 0.405 63.443 63.100 -0.103 0.000 0.765 296 P CB -0.188 31.473 31.700 -0.064 0.000 0.823 297 D N 2.194 122.557 120.400 -0.063 0.000 2.583 297 D HA -0.036 4.624 4.640 0.032 0.000 0.232 297 D C 0.142 176.424 176.300 -0.030 0.000 1.128 297 D CA 1.278 55.255 54.000 -0.039 0.000 0.859 297 D CB -0.020 40.764 40.800 -0.026 0.000 1.169 297 D HN 0.326 nan 8.370 nan 0.000 0.481 298 S N 0.381 116.065 115.700 -0.026 0.000 3.127 298 S HA -0.258 4.231 4.470 0.032 0.000 0.281 298 S C -0.061 174.527 174.600 -0.021 0.000 1.293 298 S CA 0.692 58.880 58.200 -0.020 0.000 1.156 298 S CB -1.408 61.784 63.200 -0.013 0.000 1.389 298 S HN 0.747 nan 8.310 nan 0.000 0.672 299 Q N 0.980 120.764 119.800 -0.026 0.000 2.243 299 Q HA 0.405 4.765 4.340 0.032 0.000 0.252 299 Q C 0.014 176.001 176.000 -0.022 0.000 0.909 299 Q CA -0.204 55.586 55.803 -0.021 0.000 0.922 299 Q CB 0.746 29.471 28.738 -0.021 0.000 1.215 299 Q HN 0.440 nan 8.270 nan 0.000 0.427 300 N N 1.743 120.434 118.700 -0.015 0.000 2.473 300 N HA 0.314 5.073 4.740 0.032 0.000 0.291 300 N C -0.733 174.776 175.510 -0.000 0.000 1.083 300 N CA -0.552 52.491 53.050 -0.012 0.000 0.951 300 N CB 0.943 39.426 38.487 -0.007 0.000 1.164 300 N HN 0.299 nan 8.380 nan 0.000 0.480 301 L N -0.391 120.837 121.223 0.008 0.000 2.439 301 L HA 0.632 4.991 4.340 0.032 0.000 0.259 301 L C 0.274 177.172 176.870 0.046 0.000 1.129 301 L CA -0.365 54.496 54.840 0.036 0.000 0.803 301 L CB 1.043 43.146 42.059 0.072 0.000 1.161 301 L HN 0.298 nan 8.230 nan 0.000 0.462 302 S N 1.499 117.228 115.700 0.049 0.000 2.502 302 S HA 0.897 5.386 4.470 0.032 0.000 0.304 302 S C -0.633 173.995 174.600 0.047 0.000 1.097 302 S CA -0.653 57.572 58.200 0.041 0.000 1.045 302 S CB 0.700 63.913 63.200 0.021 0.000 1.019 302 S HN 0.876 nan 8.310 nan 0.000 0.481 303 M N 3.036 122.665 119.600 0.049 0.000 2.578 303 M HA 0.589 5.088 4.480 0.032 0.000 0.276 303 M C -1.194 175.107 176.300 0.002 0.000 1.245 303 M CA -0.771 54.541 55.300 0.021 0.000 0.871 303 M CB 1.131 33.755 32.600 0.039 0.000 1.722 303 M HN 0.391 nan 8.290 nan 0.000 0.473 304 N N 2.117 120.796 118.700 -0.036 0.000 2.414 304 N HA 0.423 5.182 4.740 0.032 0.000 0.256 304 N C -2.045 173.438 175.510 -0.045 0.000 1.029 304 N CA -1.782 51.246 53.050 -0.036 0.000 0.948 304 N CB 1.321 39.779 38.487 -0.048 0.000 1.102 304 N HN 0.560 nan 8.380 nan 0.000 0.496 305 P HA -0.101 nan 4.420 nan 0.000 0.230 305 P C 1.338 178.615 177.300 -0.038 0.000 1.158 305 P CA 0.488 63.578 63.100 -0.015 0.000 0.769 305 P CB 0.241 31.945 31.700 0.007 0.000 0.807 306 M N -0.171 119.401 119.600 -0.047 0.000 2.267 306 M HA -0.115 4.384 4.480 0.032 0.000 0.263 306 M C 1.812 178.061 176.300 -0.084 0.000 1.063 306 M CA 1.562 56.828 55.300 -0.056 0.000 1.090 306 M CB -1.229 31.339 32.600 -0.053 0.000 1.392 306 M HN -0.188 nan 8.290 nan 0.000 0.422 307 L N -1.062 120.093 121.223 -0.115 0.000 2.127 307 L HA -0.240 4.120 4.340 0.032 0.000 0.211 307 L C 2.109 178.882 176.870 -0.161 0.000 1.089 307 L CA 1.153 55.892 54.840 -0.169 0.000 0.757 307 L CB -0.725 41.184 42.059 -0.250 0.000 0.899 307 L HN 0.387 nan 8.230 nan 0.000 0.434 308 L N -1.381 119.774 121.223 -0.113 0.000 2.202 308 L HA -0.078 4.281 4.340 0.032 0.000 0.205 308 L C 2.357 179.197 176.870 -0.050 0.000 1.083 308 L CA 0.365 55.162 54.840 -0.072 0.000 0.790 308 L CB -0.216 41.837 42.059 -0.010 0.000 0.942 308 L HN 0.167 nan 8.230 nan 0.000 0.452 309 L N 0.046 121.243 121.223 -0.044 0.000 2.127 309 L HA -0.200 4.159 4.340 0.032 0.000 0.211 309 L C 2.716 179.561 176.870 -0.041 0.000 1.089 309 L CA 1.516 56.336 54.840 -0.033 0.000 0.757 309 L CB -0.386 41.656 42.059 -0.028 0.000 0.899 309 L HN 0.376 nan 8.230 nan 0.000 0.434 310 S N -1.365 114.299 115.700 -0.061 0.000 2.481 310 S HA 0.067 4.556 4.470 0.032 0.000 0.231 310 S C 1.486 176.047 174.600 -0.065 0.000 0.996 310 S CA 0.663 58.823 58.200 -0.066 0.000 0.942 310 S CB 0.383 63.529 63.200 -0.090 0.000 0.768 310 S HN 0.536 nan 8.310 nan 0.000 0.520 311 G N 0.541 109.302 108.800 -0.065 0.000 2.613 311 G HA2 -0.094 3.885 3.960 0.032 0.000 0.199 311 G HA3 -0.094 3.885 3.960 0.032 0.000 0.199 311 G C 0.060 174.922 174.900 -0.063 0.000 0.991 311 G CA -0.754 44.317 45.100 -0.049 0.000 0.756 311 G HN 0.410 nan 8.290 nan 0.000 0.515 312 R N 0.828 121.267 120.500 -0.102 0.000 2.734 312 R HA 0.473 4.832 4.340 0.032 0.000 0.266 312 R C -0.340 175.927 176.300 -0.055 0.000 1.044 312 R CA 0.737 56.765 56.100 -0.120 0.000 1.128 312 R CB 0.369 30.554 30.300 -0.191 0.000 1.010 312 R HN 0.130 nan 8.270 nan 0.000 0.461 313 T N 1.801 116.335 114.554 -0.034 0.000 2.797 313 T HA 0.247 4.616 4.350 0.032 0.000 0.279 313 T C -1.261 173.504 174.700 0.107 0.000 0.991 313 T CA -0.454 61.670 62.100 0.040 0.000 0.979 313 T CB 0.880 69.770 68.868 0.037 0.000 0.943 313 T HN 0.390 nan 8.240 nan 0.000 0.444 314 W N 5.492 126.755 121.300 -0.062 0.000 2.600 314 W HA 0.582 5.261 4.660 0.032 0.000 0.325 314 W C -0.643 175.842 176.519 -0.058 0.000 1.034 314 W CA -1.608 55.694 57.345 -0.071 0.000 1.226 314 W CB 0.975 30.393 29.460 -0.069 0.000 1.379 314 W HN 0.668 nan 8.180 nan 0.000 0.466 315 K N 3.668 124.142 120.400 0.124 0.000 2.495 315 K HA 0.939 5.278 4.320 0.032 0.000 0.268 315 K C -0.535 175.995 176.600 -0.116 0.000 1.008 315 K CA -1.018 55.243 56.287 -0.044 0.000 0.882 315 K CB 1.936 34.435 32.500 -0.001 0.000 1.443 315 K HN 0.510 nan 8.250 nan 0.000 0.447 316 G N -0.564 108.150 108.800 -0.143 0.000 2.730 316 G HA2 0.816 4.796 3.960 0.032 0.000 0.289 316 G HA3 0.816 4.796 3.960 0.032 0.000 0.289 316 G C -1.650 173.192 174.900 -0.097 0.000 1.341 316 G CA -0.720 44.304 45.100 -0.127 0.000 0.932 316 G HN 0.797 nan 8.290 nan 0.000 0.481 317 A N -0.669 122.104 122.820 -0.079 0.000 2.605 317 A HA 0.673 5.012 4.320 0.032 0.000 0.294 317 A C -1.558 176.000 177.584 -0.045 0.000 1.062 317 A CA -0.520 51.473 52.037 -0.073 0.000 0.682 317 A CB 1.260 20.229 19.000 -0.050 0.000 1.278 317 A HN 1.224 nan 8.150 nan 0.000 0.410 318 I N 0.966 121.514 120.570 -0.037 0.000 2.392 318 I HA 0.588 4.777 4.170 0.032 0.000 0.295 318 I C 0.131 176.397 176.117 0.249 0.000 0.985 318 I CA -0.460 60.895 61.300 0.091 0.000 1.221 318 I CB 0.822 38.826 38.000 0.007 0.000 1.366 318 I HN 1.058 nan 8.210 nan 0.000 0.467 319 F N 7.164 127.223 119.950 0.181 0.000 3.091 319 F HA -0.236 4.302 4.527 0.018 0.000 0.288 319 F C 1.076 176.951 175.800 0.124 0.000 0.907 319 F CA 0.983 59.085 58.000 0.170 0.000 1.028 319 F CB -1.330 37.629 39.000 -0.068 0.000 1.022 319 F HN 0.894 nan 8.300 nan 0.000 0.665 320 G N -0.112 108.664 108.800 -0.041 0.000 2.180 320 G HA2 0.072 4.051 3.960 0.032 0.000 0.263 320 G HA3 0.072 4.051 3.960 0.032 0.000 0.263 320 G C 2.249 176.889 174.900 -0.434 0.000 0.989 320 G CA 1.186 46.127 45.100 -0.264 0.000 0.692 320 G HN 2.341 nan 8.290 nan 0.000 0.526 321 G N -2.030 106.650 108.800 -0.200 0.000 2.184 321 G HA2 -0.212 3.767 3.960 0.032 0.000 0.264 321 G HA3 -0.212 3.767 3.960 0.032 0.000 0.264 321 G C 0.334 175.153 174.900 -0.135 0.000 0.975 321 G CA 0.473 45.472 45.100 -0.169 0.000 0.642 321 G HN 1.181 nan 8.290 nan 0.000 0.536 322 F N 1.762 121.693 119.950 -0.033 0.000 2.467 322 F HA 0.391 4.942 4.527 0.040 0.000 0.362 322 F C 1.336 177.220 175.800 0.140 0.000 1.090 322 F CA -0.298 57.704 58.000 0.004 0.000 1.202 322 F CB 0.766 39.672 39.000 -0.156 0.000 1.113 322 F HN -0.065 nan 8.300 nan 0.000 0.541 323 K N 2.495 123.080 120.400 0.308 0.000 2.419 323 K HA 0.018 4.357 4.320 0.032 0.000 0.282 323 K C 1.198 177.938 176.600 0.233 0.000 1.056 323 K CA 0.213 56.632 56.287 0.219 0.000 1.035 323 K CB 0.463 33.054 32.500 0.151 0.000 0.921 323 K HN 0.791 nan 8.250 nan 0.000 0.472 324 S N 3.359 119.178 115.700 0.198 0.000 2.355 324 S HA -0.204 4.285 4.470 0.032 0.000 0.222 324 S C 1.901 176.564 174.600 0.105 0.000 1.031 324 S CA 0.863 59.184 58.200 0.201 0.000 0.993 324 S CB -0.054 63.088 63.200 -0.097 0.000 0.859 324 S HN 0.634 nan 8.310 nan 0.000 0.453 325 K N 1.085 121.512 120.400 0.044 0.000 2.155 325 K HA -0.070 4.269 4.320 0.032 0.000 0.203 325 K C 1.375 177.999 176.600 0.041 0.000 1.052 325 K CA 1.425 57.727 56.287 0.025 0.000 0.948 325 K CB -0.168 32.335 32.500 0.006 0.000 0.728 325 K HN 0.267 nan 8.250 nan 0.000 0.448 326 D N -0.211 120.224 120.400 0.058 0.000 2.144 326 D HA -0.080 4.579 4.640 0.032 0.000 0.200 326 D C 1.758 178.090 176.300 0.053 0.000 0.978 326 D CA 1.133 55.168 54.000 0.058 0.000 0.833 326 D CB 0.037 40.882 40.800 0.074 0.000 0.961 326 D HN 0.110 nan 8.370 nan 0.000 0.470 327 S N -0.274 115.462 115.700 0.059 0.000 2.421 327 S HA -0.010 4.479 4.470 0.032 0.000 0.224 327 S C 2.310 176.861 174.600 -0.082 0.000 1.035 327 S CA 0.016 58.196 58.200 -0.032 0.000 0.953 327 S CB 0.096 63.226 63.200 -0.117 0.000 0.810 327 S HN 0.033 nan 8.310 nan 0.000 0.497 328 V N 3.144 123.061 119.914 0.005 0.000 2.287 328 V HA -0.118 4.022 4.120 0.032 0.000 0.248 328 V C -0.842 175.266 176.094 0.023 0.000 1.053 328 V CA 1.873 64.191 62.300 0.030 0.000 1.027 328 V CB -1.585 30.296 31.823 0.096 0.000 0.646 328 V HN 0.328 nan 8.190 nan 0.000 0.447 329 P HA -0.130 nan 4.420 nan 0.000 0.217 329 P C 1.580 178.898 177.300 0.030 0.000 1.150 329 P CA 1.360 64.476 63.100 0.027 0.000 0.832 329 P CB -0.041 31.672 31.700 0.023 0.000 0.787 330 K N -0.580 119.833 120.400 0.023 0.000 2.057 330 K HA -0.060 4.279 4.320 0.032 0.000 0.206 330 K C 2.078 178.713 176.600 0.058 0.000 1.050 330 K CA 1.123 57.430 56.287 0.034 0.000 0.935 330 K CB -0.772 31.747 32.500 0.033 0.000 0.715 330 K HN 0.160 nan 8.250 nan 0.000 0.439 331 L N 0.757 122.003 121.223 0.038 0.000 2.046 331 L HA -0.200 4.159 4.340 0.032 0.000 0.208 331 L C 2.376 179.378 176.870 0.220 0.000 1.077 331 L CA 0.904 55.831 54.840 0.145 0.000 0.747 331 L CB -0.485 41.576 42.059 0.004 0.000 0.896 331 L HN -0.020 nan 8.230 nan 0.000 0.432 332 V N -0.021 119.966 119.914 0.122 0.000 2.343 332 V HA -0.309 3.830 4.120 0.032 0.000 0.247 332 V C 2.738 178.880 176.094 0.079 0.000 1.051 332 V CA 1.837 64.204 62.300 0.112 0.000 1.036 332 V CB -0.875 30.990 31.823 0.070 0.000 0.654 332 V HN 0.496 nan 8.190 nan 0.000 0.451 333 A N -0.119 122.726 122.820 0.043 0.000 1.902 333 A HA -0.249 4.090 4.320 0.032 0.000 0.217 333 A C 1.989 179.545 177.584 -0.045 0.000 1.181 333 A CA 2.023 54.059 52.037 -0.000 0.000 0.623 333 A CB -0.609 18.396 19.000 0.008 0.000 0.818 333 A HN 0.546 nan 8.150 nan 0.000 0.443 334 D N -1.070 119.321 120.400 -0.014 0.000 2.117 334 D HA -0.129 4.531 4.640 0.032 0.000 0.197 334 D C 1.594 177.665 176.300 -0.381 0.000 0.987 334 D CA 1.207 55.159 54.000 -0.080 0.000 0.829 334 D CB -0.478 40.397 40.800 0.125 0.000 0.961 334 D HN 0.464 nan 8.370 nan 0.000 0.460 335 F N 1.198 120.729 119.950 -0.700 0.000 2.134 335 F HA -0.123 4.418 4.527 0.025 0.000 0.299 335 F C 2.271 177.776 175.800 -0.492 0.000 1.097 335 F CA 1.233 58.649 58.000 -0.973 0.000 1.264 335 F CB -0.321 38.239 39.000 -0.734 0.000 1.001 335 F HN -0.158 nan 8.300 nan 0.000 0.479 336 M N -0.194 119.161 119.600 -0.409 0.000 2.279 336 M HA -0.109 4.390 4.480 0.032 0.000 0.264 336 M C 1.940 178.018 176.300 -0.371 0.000 1.062 336 M CA 1.394 56.454 55.300 -0.399 0.000 1.099 336 M CB -0.519 31.984 32.600 -0.161 0.000 1.394 336 M HN 0.284 nan 8.290 nan 0.000 0.426 337 A N -0.211 122.420 122.820 -0.316 0.000 2.307 337 A HA 0.068 4.407 4.320 0.032 0.000 0.218 337 A C 0.641 178.056 177.584 -0.282 0.000 1.228 337 A CA 0.007 51.900 52.037 -0.240 0.000 0.857 337 A CB -0.244 18.667 19.000 -0.149 0.000 0.897 337 A HN 0.475 nan 8.150 nan 0.000 0.495 338 K N -0.752 119.380 120.400 -0.448 0.000 3.071 338 K HA -0.171 4.169 4.320 0.032 0.000 0.265 338 K C 0.124 176.555 176.600 -0.281 0.000 1.060 338 K CA 0.831 56.860 56.287 -0.430 0.000 0.767 338 K CB -1.224 31.094 32.500 -0.304 0.000 1.241 338 K HN 0.359 nan 8.250 nan 0.000 0.486 339 K N 0.020 120.238 120.400 -0.303 0.000 2.365 339 K HA 0.017 4.357 4.320 0.032 0.000 0.199 339 K C 0.982 177.624 176.600 0.071 0.000 1.045 339 K CA 1.160 57.397 56.287 -0.083 0.000 0.962 339 K CB -0.201 32.309 32.500 0.016 0.000 0.759 339 K HN 0.478 nan 8.250 nan 0.000 0.469 340 F N -2.566 117.361 119.950 -0.038 0.000 2.711 340 F HA 0.701 5.240 4.527 0.020 0.000 0.313 340 F C -1.363 174.429 175.800 -0.014 0.000 1.141 340 F CA -2.066 55.915 58.000 -0.033 0.000 0.941 340 F CB 0.813 39.720 39.000 -0.156 0.000 1.349 340 F HN -0.236 nan 8.300 nan 0.000 0.464 341 A N 1.226 124.220 122.820 0.291 0.000 2.342 341 A HA 0.779 5.118 4.320 0.032 0.000 0.323 341 A C -0.515 177.196 177.584 0.210 0.000 1.125 341 A CA -0.705 51.465 52.037 0.222 0.000 0.785 341 A CB 1.168 20.257 19.000 0.149 0.000 1.221 341 A HN 0.961 nan 8.150 nan 0.000 0.463 342 L N 0.457 121.788 121.223 0.180 0.000 2.537 342 L HA 0.100 4.459 4.340 0.032 0.000 0.224 342 L C 1.163 178.056 176.870 0.039 0.000 1.065 342 L CA 0.127 54.962 54.840 -0.009 0.000 0.860 342 L CB -0.120 41.747 42.059 -0.320 0.000 1.086 342 L HN 0.647 nan 8.230 nan 0.000 0.482 343 D N 1.094 121.545 120.400 0.085 0.000 2.133 343 D HA -0.159 4.500 4.640 0.032 0.000 0.195 343 D C -0.637 175.693 176.300 0.050 0.000 0.997 343 D CA 1.510 55.546 54.000 0.060 0.000 0.840 343 D CB -1.241 39.598 40.800 0.065 0.000 0.947 343 D HN 0.233 nan 8.370 nan 0.000 0.452 344 P HA -0.050 nan 4.420 nan 0.000 0.222 344 P C 1.418 178.756 177.300 0.064 0.000 1.147 344 P CA 0.725 63.863 63.100 0.063 0.000 0.790 344 P CB -0.021 31.729 31.700 0.084 0.000 0.780 345 L N -1.875 119.390 121.223 0.070 0.000 2.341 345 L HA 0.054 4.413 4.340 0.032 0.000 0.214 345 L C 1.081 177.980 176.870 0.050 0.000 1.115 345 L CA 0.305 55.187 54.840 0.070 0.000 0.820 345 L CB -0.396 41.715 42.059 0.087 0.000 0.944 345 L HN -0.087 nan 8.230 nan 0.000 0.452 346 I N 0.659 121.249 120.570 0.033 0.000 2.291 346 I HA 0.028 4.217 4.170 0.032 0.000 0.290 346 I C 1.219 177.337 176.117 0.001 0.000 1.050 346 I CA -0.045 61.269 61.300 0.022 0.000 1.245 346 I CB 1.364 39.369 38.000 0.009 0.000 1.405 346 I HN 0.081 nan 8.210 nan 0.000 0.478 347 T N 0.503 115.067 114.554 0.016 0.000 2.990 347 T HA 0.220 4.589 4.350 0.032 0.000 0.250 347 T C 0.330 174.802 174.700 -0.379 0.000 1.041 347 T CA 0.225 62.260 62.100 -0.109 0.000 1.010 347 T CB 0.014 68.887 68.868 0.009 0.000 1.003 347 T HN 0.509 nan 8.240 nan 0.000 0.499 348 H N -0.508 118.549 119.070 -0.021 0.000 2.974 348 H HA 0.708 5.283 4.556 0.032 0.000 0.366 348 H C -1.571 173.737 175.328 -0.033 0.000 1.155 348 H CA -0.762 55.269 56.048 -0.029 0.000 1.186 348 H CB 2.231 31.970 29.762 -0.039 0.000 1.799 348 H HN 0.035 nan 8.280 nan 0.000 0.541 349 V N 3.990 123.949 119.914 0.075 0.000 2.531 349 V HA 0.479 4.619 4.120 0.032 0.000 0.301 349 V C -0.654 175.449 176.094 0.016 0.000 1.034 349 V CA -0.566 61.750 62.300 0.028 0.000 0.865 349 V CB 1.639 33.466 31.823 0.007 0.000 0.995 349 V HN 0.507 nan 8.190 nan 0.000 0.424 350 L N 5.750 126.964 121.223 -0.015 0.000 2.376 350 L HA 0.627 4.986 4.340 0.032 0.000 0.258 350 L C -2.548 174.283 176.870 -0.065 0.000 1.013 350 L CA -1.996 52.821 54.840 -0.038 0.000 0.822 350 L CB 3.476 45.501 42.059 -0.057 0.000 1.388 350 L HN 0.394 nan 8.230 nan 0.000 0.413 351 P HA -0.025 nan 4.420 nan 0.000 0.271 351 P C 0.579 177.807 177.300 -0.120 0.000 1.218 351 P CA -0.173 62.882 63.100 -0.075 0.000 0.780 351 P CB 0.657 32.329 31.700 -0.046 0.000 0.901 352 F N 3.161 122.886 119.950 -0.376 0.000 2.147 352 F HA -0.246 4.301 4.527 0.034 0.000 0.301 352 F C 1.652 177.280 175.800 -0.288 0.000 1.084 352 F CA 1.974 59.679 58.000 -0.492 0.000 1.268 352 F CB -0.730 37.788 39.000 -0.803 0.000 1.009 352 F HN 0.286 nan 8.300 nan 0.000 0.486 353 E N 0.159 120.158 120.200 -0.334 0.000 2.333 353 E HA -0.150 4.219 4.350 0.032 0.000 0.198 353 E C 1.362 177.772 176.600 -0.317 0.000 1.007 353 E CA 1.073 57.251 56.400 -0.371 0.000 0.845 353 E CB -0.278 29.335 29.700 -0.144 0.000 0.766 353 E HN 0.400 nan 8.360 nan 0.000 0.507 354 K N 0.361 120.609 120.400 -0.254 0.000 2.577 354 K HA 0.187 4.526 4.320 0.032 0.000 0.210 354 K C 1.345 177.825 176.600 -0.201 0.000 1.048 354 K CA -0.159 56.019 56.287 -0.182 0.000 1.188 354 K CB 0.089 32.520 32.500 -0.115 0.000 0.910 354 K HN 0.172 nan 8.250 nan 0.000 0.483 355 I N 1.129 121.504 120.570 -0.326 0.000 2.194 355 I HA -0.393 3.796 4.170 0.032 0.000 0.246 355 I C 1.462 177.546 176.117 -0.056 0.000 1.093 355 I CA 1.554 62.670 61.300 -0.306 0.000 1.355 355 I CB 0.117 37.742 38.000 -0.625 0.000 1.046 355 I HN 0.328 nan 8.210 nan 0.000 0.413 356 N N 0.797 119.468 118.700 -0.049 0.000 2.188 356 N HA -0.205 4.554 4.740 0.032 0.000 0.184 356 N C 1.680 177.233 175.510 0.072 0.000 1.018 356 N CA 1.437 54.529 53.050 0.070 0.000 0.858 356 N CB -0.296 38.204 38.487 0.023 0.000 0.989 356 N HN 0.538 nan 8.380 nan 0.000 0.426 357 E N 0.202 120.398 120.200 -0.007 0.000 2.085 357 E HA -0.124 4.245 4.350 0.032 0.000 0.194 357 E C 1.990 178.562 176.600 -0.047 0.000 0.994 357 E CA 1.058 57.441 56.400 -0.028 0.000 0.801 357 E CB -0.229 29.439 29.700 -0.053 0.000 0.743 357 E HN 0.396 nan 8.360 nan 0.000 0.453 358 G N 0.325 109.087 108.800 -0.063 0.000 2.418 358 G HA2 -0.241 3.738 3.960 0.032 0.000 0.217 358 G HA3 -0.241 3.738 3.960 0.032 0.000 0.217 358 G C 1.232 176.027 174.900 -0.176 0.000 1.158 358 G CA 0.426 45.438 45.100 -0.146 0.000 0.771 358 G HN 0.138 nan 8.290 nan 0.000 0.545 359 F N 1.483 121.381 119.950 -0.088 0.000 2.186 359 F HA 0.021 4.567 4.527 0.032 0.000 0.299 359 F C 2.455 178.239 175.800 -0.027 0.000 1.090 359 F CA 1.302 59.291 58.000 -0.020 0.000 1.307 359 F CB -0.102 38.942 39.000 0.072 0.000 1.019 359 F HN 0.052 nan 8.300 nan 0.000 0.489 360 D N 0.340 120.811 120.400 0.118 0.000 2.123 360 D HA -0.182 4.477 4.640 0.032 0.000 0.196 360 D C 2.447 178.728 176.300 -0.032 0.000 0.992 360 D CA 1.250 55.272 54.000 0.036 0.000 0.833 360 D CB -0.624 40.183 40.800 0.012 0.000 0.954 360 D HN 0.233 nan 8.370 nan 0.000 0.455 361 L N -0.005 121.156 121.223 -0.104 0.000 2.046 361 L HA -0.164 4.195 4.340 0.032 0.000 0.208 361 L C 2.423 179.206 176.870 -0.146 0.000 1.077 361 L CA 0.461 55.189 54.840 -0.187 0.000 0.747 361 L CB -0.298 41.531 42.059 -0.383 0.000 0.896 361 L HN 0.073 nan 8.230 nan 0.000 0.432 362 L N -0.074 121.066 121.223 -0.138 0.000 2.027 362 L HA -0.172 4.187 4.340 0.032 0.000 0.206 362 L C 2.710 179.560 176.870 -0.034 0.000 1.074 362 L CA 1.677 56.456 54.840 -0.103 0.000 0.745 362 L CB -0.369 41.590 42.059 -0.166 0.000 0.898 362 L HN 0.061 nan 8.230 nan 0.000 0.433 363 R N -0.643 119.860 120.500 0.005 0.000 2.152 363 R HA -0.089 4.270 4.340 0.032 0.000 0.232 363 R C 2.249 178.559 176.300 0.017 0.000 1.117 363 R CA 1.301 57.421 56.100 0.034 0.000 0.981 363 R CB -0.560 29.780 30.300 0.067 0.000 0.870 363 R HN 0.627 nan 8.270 nan 0.000 0.451 364 S N -0.866 114.833 115.700 -0.002 0.000 2.561 364 S HA 0.087 4.576 4.470 0.032 0.000 0.225 364 S C 1.500 176.096 174.600 -0.007 0.000 0.977 364 S CA 0.496 58.693 58.200 -0.005 0.000 0.926 364 S CB 0.509 63.700 63.200 -0.016 0.000 0.769 364 S HN 0.514 nan 8.310 nan 0.000 0.533 365 G N 0.980 109.775 108.800 -0.009 0.000 2.175 365 G HA2 -0.279 3.700 3.960 0.032 0.000 0.244 365 G HA3 -0.279 3.700 3.960 0.032 0.000 0.244 365 G C 0.617 175.515 174.900 -0.003 0.000 0.982 365 G CA 0.391 45.489 45.100 -0.004 0.000 0.641 365 G HN 0.558 nan 8.290 nan 0.000 0.527 366 E N 0.492 120.684 120.200 -0.012 0.000 2.072 366 E HA 0.100 4.469 4.350 0.032 0.000 0.190 366 E C 1.769 178.409 176.600 0.067 0.000 0.982 366 E CA 1.056 57.465 56.400 0.015 0.000 0.803 366 E CB -0.012 29.683 29.700 -0.009 0.000 0.755 366 E HN 0.709 nan 8.360 nan 0.000 0.453 367 S N -0.410 115.289 115.700 -0.001 0.000 2.687 367 S HA 0.311 4.800 4.470 0.032 0.000 0.283 367 S C 0.773 175.410 174.600 0.062 0.000 1.170 367 S CA -0.915 57.328 58.200 0.073 0.000 1.008 367 S CB 1.496 64.629 63.200 -0.112 0.000 1.026 367 S HN -0.072 nan 8.310 nan 0.000 0.541 368 I N 0.013 120.639 120.570 0.094 0.000 4.056 368 I HA 0.314 4.503 4.170 0.032 0.000 0.232 368 I C 0.679 176.818 176.117 0.037 0.000 1.031 368 I CA 0.524 61.859 61.300 0.058 0.000 1.571 368 I CB -0.576 37.464 38.000 0.067 0.000 1.470 368 I HN 0.516 nan 8.210 nan 0.000 0.463 369 R N 1.351 121.882 120.500 0.051 0.000 2.387 369 R HA 0.405 4.764 4.340 0.032 0.000 0.314 369 R C -0.881 175.445 176.300 0.043 0.000 0.958 369 R CA -0.302 55.812 56.100 0.023 0.000 0.846 369 R CB 1.250 31.565 30.300 0.026 0.000 1.147 369 R HN 0.184 nan 8.270 nan 0.000 0.447 370 T N 4.330 118.877 114.554 -0.011 0.000 2.771 370 T HA 0.372 4.742 4.350 0.032 0.000 0.291 370 T C 0.566 175.251 174.700 -0.024 0.000 0.954 370 T CA -0.393 61.703 62.100 -0.007 0.000 1.045 370 T CB 0.638 69.449 68.868 -0.095 0.000 0.917 370 T HN 0.187 nan 8.240 nan 0.000 0.484 371 I N 4.586 125.156 120.570 0.000 0.000 2.315 371 I HA 0.306 4.495 4.170 0.032 0.000 0.291 371 I C 0.178 176.281 176.117 -0.023 0.000 1.006 371 I CA -0.756 60.544 61.300 -0.001 0.000 1.265 371 I CB 0.677 38.682 38.000 0.008 0.000 1.387 371 I HN 0.479 nan 8.210 nan 0.000 0.475 372 L N 6.452 127.654 121.223 -0.035 0.000 2.292 372 L HA 0.422 4.781 4.340 0.032 0.000 0.284 372 L C 0.535 177.314 176.870 -0.151 0.000 1.065 372 L CA -0.433 54.342 54.840 -0.108 0.000 0.806 372 L CB 1.337 43.318 42.059 -0.131 0.000 1.175 372 L HN 0.652 nan 8.230 nan 0.000 0.431 373 T N -0.934 113.519 114.554 -0.168 0.000 2.855 373 T HA 0.642 5.012 4.350 0.032 0.000 0.281 373 T C -0.315 174.255 174.700 -0.215 0.000 1.007 373 T CA -0.610 61.428 62.100 -0.103 0.000 1.009 373 T CB 1.434 70.294 68.868 -0.014 0.000 0.983 373 T HN 0.093 nan 8.240 nan 0.000 0.455 374 F N 0.000 119.939 119.950 -0.018 0.000 2.286 374 F HA 0.000 4.546 4.527 0.032 0.000 0.279 374 F CA 0.000 57.972 58.000 -0.046 0.000 1.383 374 F CB 0.000 38.893 39.000 -0.178 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574