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 3f3p_1_A DATA FIRST_RESID 2 DATA SEQUENCE QPFDSGHDDL VHDVVYDFYG RHVATCSSDQ HIKVFKLDKD TSNWELSDSW DATA SEQUENCE RAHDSSIVAI DWASPEYGRI IASASYDKTV KLWEEDPDQE ECSGRRWNKL DATA SEQUENCE CTLNDSKGSL YSVKFAPAHL GLKLACLGND GILRLYDALE PSDLRSWTLT DATA SEQUENCE SEXKVLSIPX XXXXQSDFCL SWCPSRFSPE KLAVSALEQA IIYQRGKDGK DATA SEQUENCE LHVAAKLPGH KSLIRSISWA PSIGRWYQLI ATGCKDGRIR IFKITEKXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXSN LQVELLSEHD DATA SEQUENCE DHNGEVWSVS WNLTGTILSS AGDDGKVRLW KATYSNEFKC XSVITAQQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.064 176.000 0.107 0.000 1.003 2 Q CA 0.000 55.851 55.803 0.079 0.000 1.022 2 Q CB 0.000 28.785 28.738 0.078 0.000 1.108 3 P HA 0.305 nan 4.420 nan 0.000 0.272 3 P C -1.158 176.169 177.300 0.046 0.000 1.223 3 P CA -0.188 62.889 63.100 -0.037 0.000 0.784 3 P CB 0.246 31.882 31.700 -0.106 0.000 0.923 4 F N -1.547 118.360 119.950 -0.072 0.000 2.598 4 F HA 0.500 5.027 4.527 0.000 0.000 0.327 4 F C -0.421 175.320 175.800 -0.097 0.000 1.057 4 F CA -1.379 56.589 58.000 -0.053 0.000 0.957 4 F CB 1.151 40.138 39.000 -0.020 0.000 1.278 4 F HN 0.129 nan 8.300 nan 0.000 0.484 5 D N 1.264 121.772 120.400 0.181 0.000 2.295 5 D HA 0.100 4.740 4.640 0.000 0.000 0.248 5 D C 1.065 177.469 176.300 0.172 0.000 1.154 5 D CA 0.365 54.404 54.000 0.064 0.000 0.857 5 D CB 1.870 42.728 40.800 0.097 0.000 1.117 5 D HN 0.792 nan 8.370 nan 0.000 0.468 6 S N 2.808 118.485 115.700 -0.039 0.000 2.382 6 S HA -0.032 4.438 4.470 0.000 0.000 0.228 6 S C 1.615 176.408 174.600 0.322 0.000 1.027 6 S CA 1.098 59.343 58.200 0.074 0.000 0.991 6 S CB -0.133 62.910 63.200 -0.262 0.000 0.823 6 S HN 0.844 nan 8.310 nan 0.000 0.469 7 G N 0.440 109.350 108.800 0.184 0.000 2.141 7 G HA2 -0.194 3.766 3.960 0.000 0.000 0.231 7 G HA3 -0.194 3.766 3.960 0.000 0.000 0.231 7 G C -0.050 174.952 174.900 0.169 0.000 0.984 7 G CA 0.161 45.367 45.100 0.176 0.000 0.660 7 G HN 0.730 nan 8.290 nan 0.000 0.525 8 H N 0.116 119.156 119.070 -0.050 0.000 2.511 8 H HA 0.264 4.820 4.556 0.000 0.000 0.346 8 H C 0.615 175.871 175.328 -0.119 0.000 1.128 8 H CA -0.333 55.648 56.048 -0.111 0.000 1.342 8 H CB 1.286 30.979 29.762 -0.116 0.000 1.470 8 H HN 0.107 nan 8.280 nan 0.000 0.546 9 D N 0.704 121.055 120.400 -0.082 0.000 2.197 9 D HA -0.086 4.554 4.640 0.000 0.000 0.212 9 D C 0.734 176.993 176.300 -0.069 0.000 0.963 9 D CA 0.969 54.918 54.000 -0.086 0.000 0.864 9 D CB 0.414 41.140 40.800 -0.124 0.000 1.009 9 D HN 0.561 nan 8.370 nan 0.000 0.479 10 D N 0.056 120.410 120.400 -0.077 0.000 2.481 10 D HA 0.224 4.864 4.640 0.000 0.000 0.283 10 D C -0.062 176.181 176.300 -0.095 0.000 1.192 10 D CA -0.469 53.485 54.000 -0.076 0.000 1.100 10 D CB 0.986 41.744 40.800 -0.071 0.000 1.166 10 D HN -0.097 nan 8.370 nan 0.000 0.584 11 L N -0.453 120.674 121.223 -0.159 0.000 2.307 11 L HA 0.496 4.836 4.340 0.000 0.000 0.282 11 L C -0.235 176.391 176.870 -0.408 0.000 1.051 11 L CA -0.967 53.714 54.840 -0.264 0.000 0.804 11 L CB 1.460 43.340 42.059 -0.298 0.000 1.197 11 L HN -0.114 nan 8.230 nan 0.000 0.431 12 V N 3.868 123.581 119.914 -0.335 0.000 2.470 12 V HA 0.086 4.206 4.120 0.000 0.000 0.276 12 V C 0.921 176.770 176.094 -0.408 0.000 1.040 12 V CA 0.055 62.160 62.300 -0.324 0.000 1.008 12 V CB 0.141 31.769 31.823 -0.324 0.000 0.990 12 V HN 0.791 nan 8.190 nan 0.000 0.477 13 H N 1.961 120.951 119.070 -0.133 0.000 2.379 13 H HA 0.236 4.792 4.556 0.000 0.000 0.308 13 H C 0.143 175.403 175.328 -0.113 0.000 1.047 13 H CA 0.598 56.566 56.048 -0.134 0.000 1.371 13 H CB 0.692 30.359 29.762 -0.159 0.000 1.449 13 H HN 0.622 nan 8.280 nan 0.000 0.564 14 D N -0.362 120.046 120.400 0.013 0.000 2.547 14 D HA 0.422 5.062 4.640 0.000 0.000 0.231 14 D C -1.154 175.100 176.300 -0.077 0.000 1.099 14 D CA -0.587 53.400 54.000 -0.021 0.000 0.901 14 D CB 2.915 43.719 40.800 0.006 0.000 1.478 14 D HN -0.212 nan 8.370 nan 0.000 0.471 15 V N 1.879 121.743 119.914 -0.083 0.000 2.668 15 V HA 0.550 4.670 4.120 0.000 0.000 0.304 15 V C -0.655 175.387 176.094 -0.086 0.000 1.071 15 V CA -0.699 61.519 62.300 -0.135 0.000 0.894 15 V CB 1.850 33.528 31.823 -0.242 0.000 1.008 15 V HN 0.425 nan 8.190 nan 0.000 0.425 16 V N 4.467 124.382 119.914 0.001 0.000 2.789 16 V HA 0.537 4.657 4.120 0.000 0.000 0.311 16 V C -1.208 175.056 176.094 0.283 0.000 1.073 16 V CA -0.863 61.534 62.300 0.163 0.000 0.921 16 V CB 2.425 34.439 31.823 0.318 0.000 1.009 16 V HN 0.721 nan 8.190 nan 0.000 0.426 17 Y N 2.920 123.402 120.300 0.303 0.000 2.301 17 Y HA 0.369 4.919 4.550 0.000 0.000 0.325 17 Y C 0.786 176.584 175.900 -0.170 0.000 1.203 17 Y CA -0.793 57.398 58.100 0.153 0.000 1.255 17 Y CB 0.814 39.340 38.460 0.109 0.000 1.232 17 Y HN 0.870 nan 8.280 nan 0.000 0.501 18 D N 0.783 120.945 120.400 -0.397 0.000 2.376 18 D HA -0.097 4.543 4.640 0.000 0.000 0.268 18 D C 1.112 177.319 176.300 -0.154 0.000 1.252 18 D CA -0.092 53.351 54.000 -0.929 0.000 1.041 18 D CB -0.124 39.981 40.800 -1.158 0.000 1.109 18 D HN 0.442 nan 8.370 nan 0.000 0.552 19 F N -0.590 119.238 119.950 -0.203 0.000 2.113 19 F HA -0.102 4.425 4.527 0.000 0.000 0.297 19 F C 1.594 177.212 175.800 -0.303 0.000 1.103 19 F CA 1.184 59.030 58.000 -0.257 0.000 1.248 19 F CB -0.281 38.440 39.000 -0.466 0.000 0.999 19 F HN 0.244 nan 8.300 nan 0.000 0.475 20 Y N 0.018 120.324 120.300 0.008 0.000 2.490 20 Y HA 0.326 4.876 4.550 0.000 0.000 0.281 20 Y C 1.908 177.767 175.900 -0.068 0.000 1.174 20 Y CA 0.106 58.169 58.100 -0.061 0.000 1.295 20 Y CB -0.544 37.961 38.460 0.074 0.000 1.062 20 Y HN 0.183 nan 8.280 nan 0.000 0.522 21 G N 0.510 109.356 108.800 0.075 0.000 2.153 21 G HA2 -0.315 3.645 3.960 0.000 0.000 0.252 21 G HA3 -0.315 3.645 3.960 0.000 0.000 0.252 21 G C 1.327 176.379 174.900 0.253 0.000 0.994 21 G CA 0.357 45.460 45.100 0.005 0.000 0.698 21 G HN 0.345 nan 8.290 nan 0.000 0.521 22 R N -0.270 120.433 120.500 0.338 0.000 2.312 22 R HA 0.182 4.522 4.340 0.000 0.000 0.205 22 R C 0.445 177.000 176.300 0.427 0.000 0.904 22 R CA 0.314 56.592 56.100 0.296 0.000 1.052 22 R CB 0.285 30.740 30.300 0.258 0.000 1.014 22 R HN 0.672 nan 8.270 nan 0.000 0.503 23 H N -0.782 118.561 119.070 0.455 0.000 2.928 23 H HA 0.461 5.017 4.556 0.000 0.000 0.371 23 H C -0.982 174.700 175.328 0.590 0.000 1.186 23 H CA -0.910 55.468 56.048 0.549 0.000 1.134 23 H CB 2.860 32.788 29.762 0.276 0.000 1.824 23 H HN -0.285 nan 8.280 nan 0.000 0.554 24 V N 0.872 121.228 119.914 0.738 0.000 2.808 24 V HA 0.509 4.629 4.120 0.000 0.000 0.308 24 V C -0.484 175.970 176.094 0.601 0.000 1.099 24 V CA -0.892 61.687 62.300 0.465 0.000 0.920 24 V CB 1.700 33.461 31.823 -0.104 0.000 1.014 24 V HN 0.896 nan 8.190 nan 0.000 0.425 25 A N 2.606 125.736 122.820 0.518 0.000 2.304 25 A HA 0.899 5.219 4.320 0.000 0.000 0.323 25 A C -0.114 177.487 177.584 0.028 0.000 1.195 25 A CA -0.433 51.692 52.037 0.146 0.000 0.826 25 A CB 1.139 20.008 19.000 -0.219 0.000 1.184 25 A HN 0.778 nan 8.150 nan 0.000 0.496 26 T N 1.334 115.870 114.554 -0.030 0.000 2.886 26 T HA 0.584 4.934 4.350 0.000 0.000 0.292 26 T C -0.547 174.113 174.700 -0.066 0.000 1.012 26 T CA -0.313 61.745 62.100 -0.069 0.000 0.982 26 T CB 0.889 69.719 68.868 -0.063 0.000 1.018 26 T HN 1.264 nan 8.240 nan 0.000 0.451 27 C N 0.918 120.195 119.300 -0.038 0.000 2.609 27 C HA 0.963 5.423 4.460 0.000 0.000 0.313 27 C C 0.054 175.110 174.990 0.110 0.000 1.175 27 C CA -0.866 58.169 59.018 0.028 0.000 1.434 27 C CB 0.781 28.475 27.740 -0.077 0.000 2.005 27 C HN 0.840 nan 8.230 nan 0.000 0.471 28 S N 1.199 116.997 115.700 0.163 0.000 2.745 28 S HA 0.622 5.092 4.470 0.000 0.000 0.306 28 S C 0.796 175.412 174.600 0.027 0.000 1.137 28 S CA -0.184 58.078 58.200 0.103 0.000 0.900 28 S CB 1.863 65.301 63.200 0.397 0.000 1.176 28 S HN 0.876 nan 8.310 nan 0.000 0.520 29 S N 1.370 117.058 115.700 -0.019 0.000 2.561 29 S HA -0.028 4.442 4.470 0.000 0.000 0.225 29 S C 1.012 175.600 174.600 -0.021 0.000 0.977 29 S CA 0.716 58.930 58.200 0.022 0.000 0.926 29 S CB -0.405 62.825 63.200 0.050 0.000 0.769 29 S HN 0.802 nan 8.310 nan 0.000 0.533 30 D N 1.628 121.990 120.400 -0.063 0.000 2.358 30 D HA -0.129 4.511 4.640 0.000 0.000 0.241 30 D C 0.122 176.454 176.300 0.053 0.000 1.094 30 D CA 0.164 54.125 54.000 -0.065 0.000 0.907 30 D CB -0.689 39.991 40.800 -0.200 0.000 0.893 30 D HN 0.417 nan 8.370 nan 0.000 0.528 31 Q N -1.033 118.763 119.800 -0.008 0.000 2.481 31 Q HA -0.244 4.096 4.340 0.000 0.000 0.272 31 Q C -0.826 175.047 176.000 -0.212 0.000 1.157 31 Q CA 0.938 56.712 55.803 -0.047 0.000 0.935 31 Q CB -2.537 26.187 28.738 -0.023 0.000 1.338 31 Q HN 0.598 nan 8.270 nan 0.000 0.494 32 H N -0.718 118.129 119.070 -0.371 0.000 2.679 32 H HA 0.698 5.254 4.556 0.000 0.000 0.367 32 H C -0.281 174.670 175.328 -0.628 0.000 1.162 32 H CA -0.655 55.063 56.048 -0.550 0.000 1.181 32 H CB 1.278 30.682 29.762 -0.596 0.000 1.693 32 H HN 0.102 nan 8.280 nan 0.000 0.538 33 I N 2.104 122.130 120.570 -0.906 0.000 2.474 33 I HA 0.367 4.537 4.170 0.000 0.000 0.294 33 I C -0.594 174.936 176.117 -0.977 0.000 1.005 33 I CA -0.672 60.031 61.300 -0.995 0.000 1.113 33 I CB 1.589 38.648 38.000 -1.569 0.000 1.289 33 I HN 0.326 nan 8.210 nan 0.000 0.436 34 K N 4.649 124.781 120.400 -0.447 0.000 2.385 34 K HA 0.781 5.101 4.320 0.000 0.000 0.248 34 K C -1.526 174.963 176.600 -0.186 0.000 0.955 34 K CA -0.818 55.304 56.287 -0.275 0.000 0.816 34 K CB 3.200 35.709 32.500 0.016 0.000 1.250 34 K HN 0.218 nan 8.250 nan 0.000 0.434 35 V N 3.212 123.027 119.914 -0.165 0.000 2.525 35 V HA 0.462 4.582 4.120 0.000 0.000 0.299 35 V C -1.255 174.873 176.094 0.058 0.000 1.034 35 V CA -0.816 61.543 62.300 0.097 0.000 0.863 35 V CB 0.947 32.871 31.823 0.168 0.000 0.999 35 V HN 0.566 nan 8.190 nan 0.000 0.423 36 F N 3.350 123.474 119.950 0.290 0.000 2.507 36 F HA 0.735 5.262 4.527 0.000 0.000 0.327 36 F C 0.306 176.276 175.800 0.283 0.000 1.068 36 F CA -0.814 57.345 58.000 0.265 0.000 0.965 36 F CB 1.913 41.047 39.000 0.223 0.000 1.192 36 F HN 0.442 nan 8.300 nan 0.000 0.476 37 K N 1.203 121.763 120.400 0.266 0.000 2.371 37 K HA 0.695 5.015 4.320 0.000 0.000 0.251 37 K C -1.684 174.728 176.600 -0.313 0.000 0.934 37 K CA -1.006 55.142 56.287 -0.232 0.000 0.798 37 K CB 2.262 34.586 32.500 -0.293 0.000 1.204 37 K HN 0.519 nan 8.250 nan 0.000 0.427 38 L N 2.977 123.778 121.223 -0.702 0.000 2.328 38 L HA 0.221 4.561 4.340 0.000 0.000 0.280 38 L C -0.830 175.746 176.870 -0.489 0.000 1.111 38 L CA 0.084 54.322 54.840 -1.002 0.000 0.909 38 L CB -0.114 41.137 42.059 -1.347 0.000 1.277 38 L HN 0.760 nan 8.230 nan 0.000 0.433 39 D N 2.721 122.914 120.400 -0.345 0.000 2.531 39 D HA -0.074 4.566 4.640 0.000 0.000 0.239 39 D C 1.064 177.254 176.300 -0.184 0.000 1.144 39 D CA 0.641 54.524 54.000 -0.196 0.000 0.869 39 D CB 0.946 41.663 40.800 -0.137 0.000 1.160 39 D HN 0.543 nan 8.370 nan 0.000 0.484 40 K N 2.434 122.758 120.400 -0.128 0.000 2.026 40 K HA -0.186 4.134 4.320 0.000 0.000 0.208 40 K C 1.411 177.961 176.600 -0.083 0.000 1.048 40 K CA 1.933 58.159 56.287 -0.103 0.000 0.929 40 K CB -0.082 32.377 32.500 -0.069 0.000 0.713 40 K HN 0.634 nan 8.250 nan 0.000 0.439 41 D N -0.705 119.655 120.400 -0.066 0.000 2.149 41 D HA -0.134 4.506 4.640 0.000 0.000 0.201 41 D C 1.872 178.141 176.300 -0.051 0.000 0.972 41 D CA 1.249 55.219 54.000 -0.049 0.000 0.835 41 D CB -0.386 40.393 40.800 -0.036 0.000 0.966 41 D HN -0.015 nan 8.370 nan 0.000 0.476 42 T N -1.495 113.021 114.554 -0.063 0.000 2.978 42 T HA 0.022 4.372 4.350 0.000 0.000 0.262 42 T C 0.893 175.550 174.700 -0.072 0.000 1.063 42 T CA 0.948 63.014 62.100 -0.056 0.000 1.140 42 T CB -0.629 68.208 68.868 -0.052 0.000 0.886 42 T HN 0.135 nan 8.240 nan 0.000 0.470 43 S N 1.267 116.895 115.700 -0.119 0.000 3.783 43 S HA -0.138 4.332 4.470 0.000 0.000 0.360 43 S C -0.723 173.790 174.600 -0.146 0.000 1.006 43 S CA 0.370 58.480 58.200 -0.150 0.000 1.115 43 S CB -1.562 61.590 63.200 -0.081 0.000 0.893 43 S HN 0.785 nan 8.310 nan 0.000 0.475 44 N N -0.260 118.322 118.700 -0.196 0.000 2.260 44 N HA 0.559 5.299 4.740 0.000 0.000 0.293 44 N C -1.036 174.325 175.510 -0.248 0.000 1.058 44 N CA -0.514 52.458 53.050 -0.129 0.000 0.824 44 N CB 0.687 39.147 38.487 -0.045 0.000 1.551 44 N HN 0.341 nan 8.380 nan 0.000 0.475 45 W N 1.393 122.540 121.300 -0.256 0.000 2.304 45 W HA 0.295 4.955 4.660 0.000 0.000 0.313 45 W C 0.313 176.653 176.519 -0.298 0.000 1.323 45 W CA -0.104 56.997 57.345 -0.406 0.000 1.223 45 W CB 0.520 29.377 29.460 -1.004 0.000 1.237 45 W HN 0.282 nan 8.180 nan 0.000 0.535 46 E N 2.285 122.554 120.200 0.114 0.000 2.312 46 E HA 0.388 4.738 4.350 0.000 0.000 0.267 46 E C -1.437 175.272 176.600 0.181 0.000 0.894 46 E CA -1.609 54.873 56.400 0.135 0.000 0.773 46 E CB 2.233 31.956 29.700 0.038 0.000 1.241 46 E HN 0.186 nan 8.360 nan 0.000 0.432 47 L N 1.795 123.038 121.223 0.033 0.000 2.410 47 L HA 0.081 4.421 4.340 0.000 0.000 0.273 47 L C 0.991 177.799 176.870 -0.103 0.000 1.144 47 L CA 0.768 55.434 54.840 -0.289 0.000 0.863 47 L CB 1.163 43.050 42.059 -0.287 0.000 1.140 47 L HN 0.595 nan 8.230 nan 0.000 0.463 48 S N 2.552 118.211 115.700 -0.068 0.000 2.404 48 S HA 0.120 4.590 4.470 0.000 0.000 0.223 48 S C 0.144 174.833 174.600 0.150 0.000 1.040 48 S CA 0.695 58.966 58.200 0.118 0.000 0.957 48 S CB -0.017 63.358 63.200 0.291 0.000 0.826 48 S HN 0.891 nan 8.310 nan 0.000 0.491 49 D N -1.087 119.386 120.400 0.121 0.000 2.728 49 D HA 0.466 5.106 4.640 0.000 0.000 0.249 49 D C -1.845 174.560 176.300 0.175 0.000 1.225 49 D CA -0.209 53.917 54.000 0.210 0.000 0.748 49 D CB 1.697 42.737 40.800 0.400 0.000 1.326 49 D HN 0.135 nan 8.370 nan 0.000 0.426 50 S N 1.032 116.876 115.700 0.240 0.000 2.536 50 S HA 0.877 5.347 4.470 0.000 0.000 0.271 50 S C -1.984 172.790 174.600 0.289 0.000 1.134 50 S CA -0.591 57.665 58.200 0.093 0.000 0.897 50 S CB 0.568 63.765 63.200 -0.005 0.000 1.094 50 S HN 0.561 nan 8.310 nan 0.000 0.473 51 W N 2.566 123.790 121.300 -0.127 0.000 3.153 51 W HA 0.565 5.225 4.660 0.000 0.000 0.316 51 W C -1.341 174.887 176.519 -0.485 0.000 1.255 51 W CA -0.988 56.234 57.345 -0.205 0.000 1.192 51 W CB 0.646 29.973 29.460 -0.222 0.000 1.400 51 W HN 0.768 nan 8.180 nan 0.000 0.568 52 R N 2.132 122.339 120.500 -0.489 0.000 2.288 52 R HA 0.481 4.821 4.340 0.000 0.000 0.330 52 R C 0.488 176.582 176.300 -0.343 0.000 1.069 52 R CA 0.860 56.499 56.100 -0.768 0.000 0.941 52 R CB 0.828 30.845 30.300 -0.472 0.000 0.998 52 R HN 0.807 nan 8.270 nan 0.000 0.452 53 A N 4.675 127.209 122.820 -0.475 0.000 2.085 53 A HA 0.164 4.484 4.320 0.000 0.000 0.208 53 A C 0.228 177.655 177.584 -0.261 0.000 1.191 53 A CA 0.424 52.301 52.037 -0.267 0.000 0.799 53 A CB 0.249 18.907 19.000 -0.571 0.000 0.877 53 A HN 0.709 nan 8.150 nan 0.000 0.473 54 H N -1.348 117.692 119.070 -0.051 0.000 2.908 54 H HA 0.301 4.857 4.556 0.000 0.000 0.350 54 H C -0.857 174.451 175.328 -0.034 0.000 1.217 54 H CA -0.555 55.490 56.048 -0.005 0.000 1.168 54 H CB 1.364 31.111 29.762 -0.026 0.000 1.891 54 H HN 0.206 nan 8.280 nan 0.000 0.566 55 D N 0.096 120.576 120.400 0.134 0.000 2.402 55 D HA 0.134 4.774 4.640 0.000 0.000 0.216 55 D C 0.214 176.550 176.300 0.060 0.000 1.128 55 D CA 0.361 54.400 54.000 0.065 0.000 0.833 55 D CB 1.174 42.006 40.800 0.054 0.000 0.971 55 D HN 0.182 nan 8.370 nan 0.000 0.503 56 S N -0.927 114.812 115.700 0.066 0.000 2.703 56 S HA 0.227 4.697 4.470 0.000 0.000 0.273 56 S C -1.095 173.492 174.600 -0.022 0.000 1.178 56 S CA -0.516 57.708 58.200 0.039 0.000 0.838 56 S CB 1.185 64.424 63.200 0.065 0.000 1.178 56 S HN -0.088 nan 8.310 nan 0.000 0.494 57 S N 1.505 117.168 115.700 -0.062 0.000 2.596 57 S HA 0.211 4.681 4.470 0.000 0.000 0.298 57 S C -0.028 174.343 174.600 -0.381 0.000 1.255 57 S CA 0.174 58.254 58.200 -0.200 0.000 1.083 57 S CB -0.682 62.322 63.200 -0.326 0.000 0.837 57 S HN 0.455 nan 8.310 nan 0.000 0.499 58 I N 4.600 125.019 120.570 -0.252 0.000 2.256 58 I HA 0.085 4.255 4.170 0.000 0.000 0.294 58 I C 1.049 176.983 176.117 -0.304 0.000 1.127 58 I CA -0.318 60.796 61.300 -0.309 0.000 1.247 58 I CB 0.528 38.438 38.000 -0.150 0.000 1.460 58 I HN 0.463 nan 8.210 nan 0.000 0.511 59 V N 5.094 124.668 119.914 -0.566 0.000 2.379 59 V HA -0.026 4.094 4.120 0.000 0.000 0.245 59 V C 1.181 177.121 176.094 -0.257 0.000 1.044 59 V CA 1.308 63.233 62.300 -0.625 0.000 1.036 59 V CB -0.345 30.953 31.823 -0.876 0.000 0.664 59 V HN 0.782 nan 8.190 nan 0.000 0.453 60 A N -0.817 121.883 122.820 -0.201 0.000 2.384 60 A HA 0.833 5.153 4.320 0.000 0.000 0.312 60 A C -0.931 176.602 177.584 -0.085 0.000 1.113 60 A CA -0.444 51.538 52.037 -0.091 0.000 0.779 60 A CB 2.151 21.123 19.000 -0.046 0.000 1.307 60 A HN 0.194 nan 8.150 nan 0.000 0.436 61 I N -0.211 120.331 120.570 -0.047 0.000 3.093 61 I HA 0.591 4.761 4.170 0.000 0.000 0.308 61 I C -2.160 173.952 176.117 -0.008 0.000 1.303 61 I CA -0.319 60.945 61.300 -0.061 0.000 0.975 61 I CB 2.607 40.551 38.000 -0.094 0.000 1.286 61 I HN 0.799 nan 8.210 nan 0.000 0.459 62 D N 2.653 123.040 120.400 -0.022 0.000 2.734 62 D HA 0.320 4.960 4.640 0.000 0.000 0.224 62 D C -2.055 174.433 176.300 0.314 0.000 1.222 62 D CA -0.149 53.940 54.000 0.147 0.000 0.761 62 D CB 1.199 42.050 40.800 0.085 0.000 1.569 62 D HN 0.257 nan 8.370 nan 0.000 0.477 63 W N 2.123 123.686 121.300 0.439 0.000 2.375 63 W HA 0.754 5.414 4.660 0.000 0.000 0.336 63 W C 0.589 177.475 176.519 0.612 0.000 1.160 63 W CA -0.587 57.081 57.345 0.538 0.000 1.266 63 W CB 1.146 30.849 29.460 0.406 0.000 1.195 63 W HN 0.443 nan 8.180 nan 0.000 0.599 64 A N 1.458 124.566 122.820 0.481 0.000 2.264 64 A HA 0.542 4.862 4.320 0.000 0.000 0.304 64 A C 0.052 177.690 177.584 0.091 0.000 1.100 64 A CA -0.604 51.253 52.037 -0.300 0.000 0.839 64 A CB 0.714 19.220 19.000 -0.823 0.000 1.121 64 A HN 0.517 nan 8.150 nan 0.000 0.496 65 S N 0.649 116.371 115.700 0.037 0.000 2.549 65 S HA 0.186 4.656 4.470 0.000 0.000 0.286 65 S C -1.448 173.199 174.600 0.078 0.000 1.314 65 S CA -0.841 57.410 58.200 0.085 0.000 1.062 65 S CB 0.211 63.477 63.200 0.109 0.000 0.865 65 S HN 0.418 nan 8.310 nan 0.000 0.498 66 P HA -0.182 nan 4.420 nan 0.000 0.217 66 P C 1.241 178.513 177.300 -0.048 0.000 1.148 66 P CA 1.266 64.360 63.100 -0.010 0.000 0.834 66 P CB 0.050 31.698 31.700 -0.086 0.000 0.783 67 E N -1.203 118.902 120.200 -0.159 0.000 2.171 67 E HA -0.234 4.116 4.350 0.000 0.000 0.197 67 E C 0.940 177.326 176.600 -0.356 0.000 0.997 67 E CA 1.243 57.465 56.400 -0.297 0.000 0.810 67 E CB -0.339 29.098 29.700 -0.439 0.000 0.738 67 E HN 0.337 nan 8.360 nan 0.000 0.467 68 Y N -0.863 119.385 120.300 -0.087 0.000 2.478 68 Y HA 0.340 4.890 4.550 0.000 0.000 0.261 68 Y C 1.041 176.927 175.900 -0.023 0.000 1.127 68 Y CA 0.342 58.401 58.100 -0.068 0.000 1.288 68 Y CB 1.362 39.765 38.460 -0.095 0.000 1.084 68 Y HN 0.208 nan 8.280 nan 0.000 0.530 69 G N 0.298 109.180 108.800 0.137 0.000 2.343 69 G HA2 -0.088 3.872 3.960 0.000 0.000 0.562 69 G HA3 -0.088 3.872 3.960 0.000 0.000 0.562 69 G C -1.221 173.789 174.900 0.183 0.000 1.269 69 G CA -1.324 43.846 45.100 0.116 0.000 1.011 69 G HN -0.084 nan 8.290 nan 0.000 0.498 70 R N 0.284 120.883 120.500 0.164 0.000 2.429 70 R HA 0.428 4.768 4.340 0.000 0.000 0.302 70 R C -0.096 176.416 176.300 0.353 0.000 1.268 70 R CA 0.064 56.336 56.100 0.287 0.000 1.090 70 R CB -0.670 29.688 30.300 0.097 0.000 1.102 70 R HN 0.438 nan 8.270 nan 0.000 0.522 71 I N 4.204 125.066 120.570 0.487 0.000 2.498 71 I HA 0.462 4.632 4.170 0.000 0.000 0.290 71 I C 0.026 176.499 176.117 0.593 0.000 1.032 71 I CA -0.678 60.919 61.300 0.494 0.000 1.073 71 I CB 2.067 40.252 38.000 0.308 0.000 1.251 71 I HN 0.236 nan 8.210 nan 0.000 0.426 72 I N 4.518 125.421 120.570 0.556 0.000 2.689 72 I HA 0.725 4.895 4.170 0.000 0.000 0.299 72 I C -0.279 176.058 176.117 0.366 0.000 1.059 72 I CA -0.662 60.820 61.300 0.302 0.000 1.055 72 I CB 2.251 40.140 38.000 -0.186 0.000 1.243 72 I HN 0.619 nan 8.210 nan 0.000 0.425 73 A N 3.629 126.527 122.820 0.129 0.000 2.365 73 A HA 0.859 5.179 4.320 0.000 0.000 0.318 73 A C -0.672 176.910 177.584 -0.003 0.000 1.091 73 A CA -0.485 51.525 52.037 -0.045 0.000 0.763 73 A CB 1.495 20.176 19.000 -0.532 0.000 1.248 73 A HN 0.683 nan 8.150 nan 0.000 0.442 74 S N 0.508 116.277 115.700 0.113 0.000 2.538 74 S HA 0.827 5.297 4.470 0.000 0.000 0.288 74 S C -0.429 174.182 174.600 0.018 0.000 1.108 74 S CA -0.143 58.127 58.200 0.116 0.000 0.971 74 S CB 1.660 65.064 63.200 0.341 0.000 1.041 74 S HN 1.901 nan 8.310 nan 0.000 0.483 75 A N 1.570 124.305 122.820 -0.141 0.000 2.324 75 A HA 0.902 5.222 4.320 0.000 0.000 0.330 75 A C -0.026 177.302 177.584 -0.427 0.000 1.165 75 A CA -0.728 51.175 52.037 -0.224 0.000 0.813 75 A CB 1.551 20.463 19.000 -0.146 0.000 1.197 75 A HN 1.035 nan 8.150 nan 0.000 0.484 76 S N -0.121 115.284 115.700 -0.490 0.000 2.627 76 S HA 0.552 5.022 4.470 0.000 0.000 0.283 76 S C -0.200 174.282 174.600 -0.197 0.000 1.127 76 S CA -0.407 57.467 58.200 -0.543 0.000 0.863 76 S CB 0.627 63.258 63.200 -0.948 0.000 1.121 76 S HN 0.514 nan 8.310 nan 0.000 0.479 77 Y N 1.571 121.703 120.300 -0.279 0.000 2.571 77 Y HA 0.044 4.594 4.550 0.000 0.000 0.294 77 Y C 1.522 177.346 175.900 -0.127 0.000 1.141 77 Y CA 0.770 58.742 58.100 -0.213 0.000 1.308 77 Y CB -0.534 37.803 38.460 -0.206 0.000 1.002 77 Y HN 0.690 nan 8.280 nan 0.000 0.551 78 D N -0.186 120.245 120.400 0.052 0.000 2.395 78 D HA -0.051 4.589 4.640 0.000 0.000 0.250 78 D C 0.250 176.567 176.300 0.028 0.000 1.203 78 D CA 0.005 54.034 54.000 0.047 0.000 0.872 78 D CB -0.761 40.086 40.800 0.078 0.000 0.941 78 D HN 0.180 nan 8.370 nan 0.000 0.504 79 K N -1.752 118.655 120.400 0.012 0.000 3.020 79 K HA -0.210 4.110 4.320 0.000 0.000 0.266 79 K C -0.006 176.587 176.600 -0.011 0.000 1.067 79 K CA 1.102 57.387 56.287 -0.004 0.000 0.780 79 K CB -2.224 30.273 32.500 -0.005 0.000 1.220 79 K HN 0.388 nan 8.250 nan 0.000 0.483 80 T N -0.487 114.059 114.554 -0.014 0.000 2.906 80 T HA 0.589 4.939 4.350 0.000 0.000 0.295 80 T C -1.175 173.515 174.700 -0.016 0.000 1.075 80 T CA -0.704 61.395 62.100 -0.002 0.000 1.005 80 T CB 1.905 70.816 68.868 0.071 0.000 1.136 80 T HN -0.007 nan 8.240 nan 0.000 0.498 81 V N 4.329 124.206 119.914 -0.062 0.000 2.487 81 V HA 0.580 4.700 4.120 0.000 0.000 0.298 81 V C -0.350 175.667 176.094 -0.128 0.000 1.028 81 V CA -0.764 61.478 62.300 -0.097 0.000 0.860 81 V CB 1.849 33.534 31.823 -0.230 0.000 0.991 81 V HN 0.788 nan 8.190 nan 0.000 0.427 82 K N 4.530 124.907 120.400 -0.038 0.000 2.267 82 K HA 0.784 5.104 4.320 0.000 0.000 0.246 82 K C -1.496 174.817 176.600 -0.477 0.000 0.954 82 K CA -0.793 55.299 56.287 -0.325 0.000 0.824 82 K CB 2.645 34.923 32.500 -0.370 0.000 1.167 82 K HN 0.424 nan 8.250 nan 0.000 0.431 83 L N 2.018 122.780 121.223 -0.768 0.000 2.341 83 L HA 0.533 4.873 4.340 0.000 0.000 0.278 83 L C -1.417 175.076 176.870 -0.628 0.000 1.005 83 L CA -0.694 53.826 54.840 -0.534 0.000 0.818 83 L CB 0.974 42.736 42.059 -0.494 0.000 1.259 83 L HN 0.541 nan 8.230 nan 0.000 0.418 84 W N 1.554 122.937 121.300 0.138 0.000 2.864 84 W HA 0.664 5.324 4.660 0.000 0.000 0.343 84 W C -0.416 176.309 176.519 0.343 0.000 1.109 84 W CA -0.567 56.916 57.345 0.230 0.000 1.192 84 W CB 1.415 31.069 29.460 0.323 0.000 1.426 84 W HN 0.299 nan 8.180 nan 0.000 0.529 85 E N 1.503 121.953 120.200 0.415 0.000 2.263 85 E HA 0.155 4.505 4.350 0.000 0.000 0.268 85 E C -1.067 175.359 176.600 -0.289 0.000 0.884 85 E CA -0.747 55.731 56.400 0.130 0.000 0.766 85 E CB 1.553 31.298 29.700 0.074 0.000 1.196 85 E HN 0.569 nan 8.360 nan 0.000 0.416 86 E N 3.703 123.350 120.200 -0.922 0.000 2.498 86 E HA -0.082 4.268 4.350 0.000 0.000 0.252 86 E C -0.880 175.380 176.600 -0.566 0.000 1.025 86 E CA 0.077 55.701 56.400 -1.294 0.000 0.938 86 E CB 0.468 29.340 29.700 -1.380 0.000 0.947 86 E HN 0.345 nan 8.360 nan 0.000 0.478 87 D N 6.788 126.920 120.400 -0.447 0.000 2.428 87 D HA 0.135 4.775 4.640 0.000 0.000 0.221 87 D C -1.743 174.432 176.300 -0.208 0.000 1.123 87 D CA -2.491 51.365 54.000 -0.241 0.000 0.869 87 D CB 1.362 42.061 40.800 -0.168 0.000 1.032 87 D HN 0.273 nan 8.370 nan 0.000 0.506 88 P HA -0.007 nan 4.420 nan 0.000 0.239 88 P C -0.063 177.195 177.300 -0.070 0.000 1.184 88 P CA 0.291 63.327 63.100 -0.106 0.000 0.760 88 P CB 0.465 32.115 31.700 -0.085 0.000 0.884 89 D N -0.371 119.986 120.400 -0.072 0.000 2.319 89 D HA 0.067 4.707 4.640 0.000 0.000 0.230 89 D C 0.421 176.695 176.300 -0.044 0.000 1.094 89 D CA 0.632 54.602 54.000 -0.049 0.000 0.856 89 D CB 0.334 41.107 40.800 -0.046 0.000 0.915 89 D HN 0.247 nan 8.370 nan 0.000 0.517 90 Q N 0.784 120.553 119.800 -0.052 0.000 2.356 90 Q HA 0.198 4.538 4.340 0.000 0.000 0.270 90 Q C 0.180 176.169 176.000 -0.019 0.000 1.058 90 Q CA -0.548 55.232 55.803 -0.038 0.000 0.802 90 Q CB 2.360 31.066 28.738 -0.054 0.000 1.303 90 Q HN 0.079 nan 8.270 nan 0.000 0.444 91 E N 1.537 121.736 120.200 -0.001 0.000 2.458 91 E HA -0.052 4.298 4.350 0.000 0.000 0.264 91 E C -0.269 176.351 176.600 0.034 0.000 1.097 91 E CA 0.434 56.844 56.400 0.015 0.000 0.973 91 E CB 0.724 30.435 29.700 0.018 0.000 0.963 91 E HN 0.396 nan 8.360 nan 0.000 0.451 92 E N -0.269 119.961 120.200 0.050 0.000 2.373 92 E HA 0.070 4.420 4.350 0.000 0.000 0.263 92 E C -0.044 176.601 176.600 0.076 0.000 1.073 92 E CA -0.418 56.032 56.400 0.082 0.000 0.894 92 E CB 0.587 30.340 29.700 0.089 0.000 1.008 92 E HN 0.523 nan 8.360 nan 0.000 0.420 93 C N 2.102 121.461 119.300 0.098 0.000 4.365 93 C HA -0.134 4.326 4.460 0.000 0.000 0.299 93 C C 1.440 176.474 174.990 0.073 0.000 1.409 93 C CA 0.926 59.992 59.018 0.080 0.000 2.007 93 C CB -2.984 24.786 27.740 0.050 0.000 1.264 93 C HN 0.813 nan 8.230 nan 0.000 0.777 94 S N -1.491 114.257 115.700 0.080 0.000 2.559 94 S HA 0.451 4.921 4.470 0.000 0.000 0.226 94 S C 1.559 176.201 174.600 0.070 0.000 1.000 94 S CA 1.133 59.368 58.200 0.059 0.000 0.948 94 S CB 0.688 63.910 63.200 0.037 0.000 0.870 94 S HN 2.211 nan 8.310 nan 0.000 0.497 95 G N 2.427 111.294 108.800 0.113 0.000 2.270 95 G HA2 -0.330 3.630 3.960 0.000 0.000 0.268 95 G HA3 -0.330 3.630 3.960 0.000 0.000 0.268 95 G C 0.712 175.647 174.900 0.058 0.000 0.982 95 G CA 0.536 45.725 45.100 0.148 0.000 0.628 95 G HN 0.569 nan 8.290 nan 0.000 0.544 96 R N -0.461 120.046 120.500 0.012 0.000 2.700 96 R HA 0.355 4.695 4.340 0.000 0.000 0.377 96 R C 1.619 177.873 176.300 -0.078 0.000 1.130 96 R CA -0.105 55.966 56.100 -0.048 0.000 1.055 96 R CB 0.387 30.675 30.300 -0.021 0.000 1.387 96 R HN 0.309 nan 8.270 nan 0.000 0.580 97 R N -0.308 120.152 120.500 -0.066 0.000 2.334 97 R HA 0.088 4.428 4.340 0.000 0.000 0.216 97 R C -0.721 175.384 176.300 -0.325 0.000 0.905 97 R CA 0.381 56.419 56.100 -0.103 0.000 1.064 97 R CB 0.486 30.812 30.300 0.044 0.000 1.046 97 R HN 0.039 nan 8.270 nan 0.000 0.508 98 W N 0.017 121.025 121.300 -0.486 0.000 2.781 98 W HA 0.444 5.104 4.660 0.000 0.000 0.333 98 W C -0.738 175.578 176.519 -0.338 0.000 1.047 98 W CA -0.785 56.253 57.345 -0.513 0.000 1.236 98 W CB 1.282 30.093 29.460 -1.082 0.000 1.394 98 W HN -0.174 nan 8.180 nan 0.000 0.466 99 N N 2.830 121.568 118.700 0.063 0.000 2.399 99 N HA 0.204 4.944 4.740 0.000 0.000 0.295 99 N C -0.703 174.903 175.510 0.160 0.000 1.048 99 N CA -0.606 52.500 53.050 0.093 0.000 0.886 99 N CB 1.702 40.187 38.487 -0.004 0.000 1.185 99 N HN 0.391 nan 8.380 nan 0.000 0.487 100 K N 3.525 123.945 120.400 0.033 0.000 2.383 100 K HA 0.112 4.432 4.320 0.000 0.000 0.286 100 K C 0.927 177.377 176.600 -0.251 0.000 1.051 100 K CA -0.064 55.984 56.287 -0.398 0.000 0.974 100 K CB 0.571 32.751 32.500 -0.534 0.000 0.968 100 K HN 0.533 nan 8.250 nan 0.000 0.475 101 L N 3.577 124.639 121.223 -0.268 0.000 2.162 101 L HA 0.029 4.369 4.340 0.000 0.000 0.205 101 L C 0.760 177.544 176.870 -0.143 0.000 1.086 101 L CA 0.270 55.042 54.840 -0.114 0.000 0.778 101 L CB 0.045 42.101 42.059 -0.005 0.000 0.928 101 L HN 0.880 nan 8.230 nan 0.000 0.446 102 C N -4.052 115.072 119.300 -0.294 0.000 3.165 102 C HA 0.491 4.951 4.460 0.000 0.000 0.345 102 C C -0.689 174.082 174.990 -0.365 0.000 1.367 102 C CA -0.945 57.919 59.018 -0.256 0.000 1.205 102 C CB 1.299 28.956 27.740 -0.139 0.000 1.447 102 C HN 0.019 nan 8.230 nan 0.000 0.451 103 T N 2.284 116.676 114.554 -0.269 0.000 2.906 103 T HA 0.556 4.906 4.350 0.000 0.000 0.302 103 T C -0.618 173.950 174.700 -0.220 0.000 1.002 103 T CA -0.239 61.706 62.100 -0.257 0.000 0.988 103 T CB 0.781 69.537 68.868 -0.187 0.000 0.972 103 T HN 0.679 nan 8.240 nan 0.000 0.447 104 L N 4.676 125.721 121.223 -0.297 0.000 2.278 104 L HA 0.463 4.803 4.340 0.000 0.000 0.287 104 L C 0.949 177.698 176.870 -0.203 0.000 1.072 104 L CA -0.566 54.078 54.840 -0.326 0.000 0.819 104 L CB 0.261 41.906 42.059 -0.691 0.000 1.176 104 L HN 0.713 nan 8.230 nan 0.000 0.435 105 N N 1.022 119.661 118.700 -0.102 0.000 2.497 105 N HA 0.066 4.806 4.740 0.000 0.000 0.284 105 N C -0.384 175.125 175.510 -0.002 0.000 1.459 105 N CA -0.320 52.702 53.050 -0.047 0.000 0.899 105 N CB 0.637 39.104 38.487 -0.033 0.000 1.316 105 N HN 0.533 nan 8.380 nan 0.000 0.500 106 D N 0.626 121.048 120.400 0.037 0.000 2.224 106 D HA -0.084 4.556 4.640 0.000 0.000 0.205 106 D C 0.693 177.022 176.300 0.049 0.000 0.965 106 D CA 0.738 54.784 54.000 0.078 0.000 0.852 106 D CB 0.168 41.075 40.800 0.177 0.000 0.947 106 D HN 0.240 nan 8.370 nan 0.000 0.494 107 S N 0.309 116.032 115.700 0.038 0.000 2.560 107 S HA 0.015 4.485 4.470 0.000 0.000 0.284 107 S C 0.922 175.520 174.600 -0.004 0.000 1.327 107 S CA -0.257 57.949 58.200 0.010 0.000 1.055 107 S CB 0.424 63.621 63.200 -0.004 0.000 0.868 107 S HN 0.235 nan 8.310 nan 0.000 0.506 108 K N 2.772 123.163 120.400 -0.015 0.000 2.387 108 K HA 0.360 4.680 4.320 0.000 0.000 0.203 108 K C 0.566 177.150 176.600 -0.027 0.000 1.030 108 K CA -0.444 55.833 56.287 -0.017 0.000 1.099 108 K CB 0.520 33.012 32.500 -0.015 0.000 0.863 108 K HN 0.482 nan 8.250 nan 0.000 0.529 109 G N 0.297 109.075 108.800 -0.036 0.000 2.612 109 G HA2 0.328 4.288 3.960 0.000 0.000 0.298 109 G HA3 0.328 4.288 3.960 0.000 0.000 0.298 109 G C -1.027 173.854 174.900 -0.032 0.000 1.336 109 G CA -0.700 44.373 45.100 -0.045 0.000 0.953 109 G HN 0.039 nan 8.290 nan 0.000 0.482 110 S N -0.506 115.174 115.700 -0.034 0.000 2.561 110 S HA 0.082 4.552 4.470 0.000 0.000 0.294 110 S C 0.301 174.950 174.600 0.081 0.000 1.294 110 S CA 0.087 58.283 58.200 -0.007 0.000 1.055 110 S CB 0.306 63.380 63.200 -0.209 0.000 0.819 110 S HN 0.392 nan 8.310 nan 0.000 0.503 111 L N 2.945 124.219 121.223 0.085 0.000 2.275 111 L HA 0.328 4.668 4.340 0.000 0.000 0.288 111 L C 0.094 177.024 176.870 0.099 0.000 1.046 111 L CA -0.373 54.510 54.840 0.071 0.000 0.805 111 L CB 0.644 42.687 42.059 -0.026 0.000 1.193 111 L HN 0.732 nan 8.230 nan 0.000 0.426 112 Y N 0.389 120.696 120.300 0.010 0.000 2.479 112 Y HA 0.166 4.716 4.550 0.000 0.000 0.283 112 Y C 1.291 177.204 175.900 0.022 0.000 1.109 112 Y CA 0.108 58.255 58.100 0.078 0.000 1.239 112 Y CB 0.814 39.394 38.460 0.200 0.000 1.108 112 Y HN 0.552 nan 8.280 nan 0.000 0.548 113 S N -0.748 115.046 115.700 0.158 0.000 2.564 113 S HA 0.773 5.243 4.470 0.000 0.000 0.274 113 S C -1.773 172.844 174.600 0.029 0.000 1.124 113 S CA -0.569 57.685 58.200 0.090 0.000 0.869 113 S CB 1.458 64.734 63.200 0.126 0.000 1.105 113 S HN -0.252 nan 8.310 nan 0.000 0.472 114 V N 4.564 124.485 119.914 0.012 0.000 2.653 114 V HA 0.545 4.665 4.120 0.000 0.000 0.298 114 V C -1.433 174.657 176.094 -0.007 0.000 1.097 114 V CA -0.700 61.582 62.300 -0.029 0.000 0.908 114 V CB 2.034 33.788 31.823 -0.116 0.000 1.024 114 V HN 0.782 nan 8.190 nan 0.000 0.435 115 K N 4.040 124.493 120.400 0.088 0.000 2.427 115 K HA 0.608 4.928 4.320 0.000 0.000 0.252 115 K C -1.033 175.769 176.600 0.338 0.000 0.931 115 K CA -0.572 55.851 56.287 0.226 0.000 0.793 115 K CB 2.414 35.141 32.500 0.379 0.000 1.211 115 K HN 0.377 nan 8.250 nan 0.000 0.426 116 F N 1.182 121.292 119.950 0.267 0.000 2.389 116 F HA 0.330 4.857 4.527 0.000 0.000 0.337 116 F C 1.154 176.792 175.800 -0.269 0.000 1.112 116 F CA -0.446 57.606 58.000 0.086 0.000 1.192 116 F CB 0.782 39.832 39.000 0.083 0.000 1.185 116 F HN 0.551 nan 8.300 nan 0.000 0.552 117 A N 4.371 126.880 122.820 -0.519 0.000 2.304 117 A HA 0.536 4.856 4.320 0.000 0.000 0.271 117 A C -2.419 174.800 177.584 -0.608 0.000 1.091 117 A CA -1.609 49.542 52.037 -1.476 0.000 0.812 117 A CB -0.432 17.420 19.000 -1.914 0.000 1.056 117 A HN 0.516 nan 8.150 nan 0.000 0.489 118 P HA 0.056 nan 4.420 nan 0.000 0.261 118 P C 0.855 178.061 177.300 -0.156 0.000 1.173 118 P CA 0.964 63.990 63.100 -0.123 0.000 0.760 118 P CB 0.593 32.340 31.700 0.080 0.000 0.783 119 A N 4.553 127.372 122.820 -0.002 0.000 2.009 119 A HA -0.264 4.056 4.320 0.000 0.000 0.222 119 A C 1.829 179.445 177.584 0.052 0.000 1.175 119 A CA 1.968 54.059 52.037 0.091 0.000 0.651 119 A CB -1.534 17.559 19.000 0.154 0.000 0.815 119 A HN 0.802 nan 8.150 nan 0.000 0.459 120 H N -0.725 118.312 119.070 -0.056 0.000 2.568 120 H HA 0.083 4.639 4.556 0.000 0.000 0.281 120 H C 0.990 176.271 175.328 -0.080 0.000 1.028 120 H CA 1.169 57.167 56.048 -0.084 0.000 1.199 120 H CB -0.419 29.259 29.762 -0.141 0.000 1.352 120 H HN 0.488 nan 8.280 nan 0.000 0.605 121 L N 0.390 121.280 121.223 -0.555 0.000 2.857 121 L HA 0.330 4.670 4.340 0.000 0.000 0.249 121 L C 0.888 177.611 176.870 -0.246 0.000 1.172 121 L CA 0.167 54.731 54.840 -0.461 0.000 0.980 121 L CB 0.335 42.051 42.059 -0.571 0.000 1.299 121 L HN 0.554 nan 8.230 nan 0.000 0.535 122 G N 0.995 109.729 108.800 -0.111 0.000 2.728 122 G HA2 -0.245 3.715 3.960 0.000 0.000 0.294 122 G HA3 -0.245 3.715 3.960 0.000 0.000 0.294 122 G C -0.890 173.814 174.900 -0.327 0.000 1.342 122 G CA -0.802 44.285 45.100 -0.022 0.000 0.866 122 G HN -0.021 nan 8.290 nan 0.000 0.534 123 L N 1.000 121.881 121.223 -0.569 0.000 2.462 123 L HA 0.632 4.972 4.340 0.000 0.000 0.283 123 L C 0.599 177.233 176.870 -0.393 0.000 1.166 123 L CA 0.528 54.852 54.840 -0.859 0.000 0.964 123 L CB -0.357 41.176 42.059 -0.876 0.000 1.294 123 L HN 0.658 nan 8.230 nan 0.000 0.449 124 K N 3.823 124.107 120.400 -0.193 0.000 2.435 124 K HA 0.794 5.114 4.320 0.000 0.000 0.251 124 K C -1.588 175.191 176.600 0.298 0.000 0.954 124 K CA -0.868 55.447 56.287 0.046 0.000 0.820 124 K CB 1.735 34.140 32.500 -0.158 0.000 1.292 124 K HN 0.395 nan 8.250 nan 0.000 0.436 125 L N -0.710 120.805 121.223 0.486 0.000 2.479 125 L HA 0.940 5.280 4.340 0.000 0.000 0.255 125 L C -1.724 175.479 176.870 0.556 0.000 1.026 125 L CA -0.810 54.332 54.840 0.504 0.000 0.842 125 L CB 1.613 43.867 42.059 0.324 0.000 1.444 125 L HN 0.592 nan 8.230 nan 0.000 0.409 126 A N 0.115 123.240 122.820 0.508 0.000 2.475 126 A HA 0.947 5.267 4.320 0.000 0.000 0.301 126 A C -0.619 177.054 177.584 0.148 0.000 1.059 126 A CA -0.032 52.194 52.037 0.314 0.000 0.710 126 A CB 1.264 20.352 19.000 0.146 0.000 1.288 126 A HN 1.811 nan 8.150 nan 0.000 0.408 127 C N 0.418 119.775 119.300 0.096 0.000 3.090 127 C HA 0.933 5.393 4.460 0.000 0.000 0.305 127 C C -1.265 173.722 174.990 -0.006 0.000 1.292 127 C CA -0.870 58.172 59.018 0.040 0.000 1.482 127 C CB 0.589 28.351 27.740 0.036 0.000 1.897 127 C HN 1.238 nan 8.230 nan 0.000 0.469 128 L N 1.482 122.690 121.223 -0.025 0.000 2.445 128 L HA 0.937 5.277 4.340 0.000 0.000 0.262 128 L C 0.123 176.898 176.870 -0.158 0.000 0.974 128 L CA 0.657 55.439 54.840 -0.097 0.000 0.822 128 L CB 2.049 44.071 42.059 -0.061 0.000 1.339 128 L HN 1.321 nan 8.230 nan 0.000 0.409 129 G N 2.286 110.888 108.800 -0.331 0.000 3.107 129 G HA2 0.213 4.173 3.960 0.000 0.000 0.233 129 G HA3 0.213 4.173 3.960 0.000 0.000 0.233 129 G C 0.031 174.479 174.900 -0.753 0.000 1.168 129 G CA 0.065 44.955 45.100 -0.350 0.000 0.801 129 G HN 0.625 nan 8.290 nan 0.000 0.605 130 N N 0.612 119.101 118.700 -0.351 0.000 2.135 130 N HA -0.057 4.683 4.740 0.000 0.000 0.186 130 N C 1.316 176.685 175.510 -0.235 0.000 1.027 130 N CA 1.317 54.196 53.050 -0.285 0.000 0.849 130 N CB 0.043 38.481 38.487 -0.081 0.000 1.002 130 N HN 0.544 nan 8.380 nan 0.000 0.425 131 D N 0.338 120.634 120.400 -0.173 0.000 2.407 131 D HA -0.015 4.625 4.640 0.000 0.000 0.234 131 D C 1.113 177.341 176.300 -0.119 0.000 1.029 131 D CA 0.538 54.471 54.000 -0.112 0.000 0.937 131 D CB -0.984 39.769 40.800 -0.077 0.000 0.882 131 D HN 0.255 nan 8.370 nan 0.000 0.531 132 G N 0.099 108.777 108.800 -0.202 0.000 2.309 132 G HA2 -0.322 3.638 3.960 0.000 0.000 0.286 132 G HA3 -0.322 3.638 3.960 0.000 0.000 0.286 132 G C 0.130 174.976 174.900 -0.089 0.000 1.002 132 G CA 0.489 45.516 45.100 -0.122 0.000 0.786 132 G HN 0.531 nan 8.290 nan 0.000 0.511 133 I N 0.162 120.659 120.570 -0.122 0.000 2.339 133 I HA 0.408 4.578 4.170 0.000 0.000 0.290 133 I C 0.699 176.744 176.117 -0.121 0.000 0.994 133 I CA -0.868 60.374 61.300 -0.098 0.000 1.191 133 I CB 1.601 39.557 38.000 -0.074 0.000 1.343 133 I HN 0.060 nan 8.210 nan 0.000 0.458 134 L N 7.128 128.259 121.223 -0.153 0.000 2.395 134 L HA 0.493 4.833 4.340 0.000 0.000 0.269 134 L C -0.358 176.415 176.870 -0.162 0.000 1.133 134 L CA -0.289 54.435 54.840 -0.194 0.000 0.812 134 L CB 0.566 42.415 42.059 -0.351 0.000 1.125 134 L HN 0.651 nan 8.230 nan 0.000 0.452 135 R N 4.743 125.174 120.500 -0.116 0.000 2.522 135 R HA 0.532 4.872 4.340 0.000 0.000 0.283 135 R C -1.621 174.617 176.300 -0.104 0.000 1.074 135 R CA -0.677 55.343 56.100 -0.135 0.000 0.925 135 R CB 1.914 32.211 30.300 -0.006 0.000 1.205 135 R HN 0.557 nan 8.270 nan 0.000 0.436 136 L N 3.380 124.472 121.223 -0.219 0.000 2.334 136 L HA 0.582 4.922 4.340 0.000 0.000 0.276 136 L C -1.063 175.678 176.870 -0.214 0.000 1.014 136 L CA -0.902 53.923 54.840 -0.025 0.000 0.815 136 L CB 1.183 43.279 42.059 0.061 0.000 1.268 136 L HN 0.520 nan 8.230 nan 0.000 0.428 137 Y N 0.213 120.649 120.300 0.228 0.000 2.425 137 Y HA 0.398 4.948 4.550 0.000 0.000 0.344 137 Y C -0.795 175.327 175.900 0.370 0.000 0.969 137 Y CA -0.812 57.467 58.100 0.298 0.000 1.052 137 Y CB 2.173 40.835 38.460 0.336 0.000 1.215 137 Y HN 0.512 nan 8.280 nan 0.000 0.451 138 D N 1.295 121.890 120.400 0.324 0.000 2.498 138 D HA 0.578 5.218 4.640 0.000 0.000 0.247 138 D C -0.864 175.205 176.300 -0.385 0.000 1.070 138 D CA -0.605 53.389 54.000 -0.011 0.000 0.842 138 D CB 1.762 42.529 40.800 -0.055 0.000 1.361 138 D HN 0.600 nan 8.370 nan 0.000 0.484 139 A N 2.888 125.153 122.820 -0.926 0.000 3.126 139 A HA 0.194 4.514 4.320 0.000 0.000 0.268 139 A C 1.326 178.595 177.584 -0.524 0.000 1.605 139 A CA -0.221 51.118 52.037 -1.164 0.000 1.305 139 A CB -0.808 17.304 19.000 -1.480 0.000 1.160 139 A HN 0.746 nan 8.150 nan 0.000 0.609 140 L N -0.228 120.796 121.223 -0.331 0.000 2.197 140 L HA -0.159 4.181 4.340 0.000 0.000 0.215 140 L C 1.493 178.269 176.870 -0.156 0.000 1.095 140 L CA 1.441 56.168 54.840 -0.188 0.000 0.764 140 L CB -0.012 41.976 42.059 -0.120 0.000 0.897 140 L HN 0.728 nan 8.230 nan 0.000 0.436 141 E N 0.074 120.166 120.200 -0.180 0.000 2.916 141 E HA 0.145 4.495 4.350 0.000 0.000 0.217 141 E C -1.824 174.698 176.600 -0.129 0.000 1.100 141 E CA -1.819 54.507 56.400 -0.123 0.000 0.891 141 E CB 0.959 30.602 29.700 -0.095 0.000 1.311 141 E HN 0.003 nan 8.360 nan 0.000 0.421 142 P HA -0.148 nan 4.420 nan 0.000 0.223 142 P C 0.969 178.248 177.300 -0.035 0.000 1.140 142 P CA 0.868 63.933 63.100 -0.059 0.000 0.783 142 P CB 0.287 32.007 31.700 0.034 0.000 0.759 143 S N -1.060 114.613 115.700 -0.045 0.000 2.382 143 S HA -0.111 4.359 4.470 0.000 0.000 0.228 143 S C 1.004 175.589 174.600 -0.025 0.000 1.027 143 S CA 1.035 59.215 58.200 -0.032 0.000 0.991 143 S CB -0.443 62.736 63.200 -0.034 0.000 0.823 143 S HN 0.249 nan 8.310 nan 0.000 0.469 144 D N 0.381 120.759 120.400 -0.037 0.000 2.440 144 D HA 0.247 4.887 4.640 0.000 0.000 0.252 144 D C 0.166 176.451 176.300 -0.026 0.000 1.180 144 D CA -0.226 53.762 54.000 -0.020 0.000 0.894 144 D CB 0.861 41.650 40.800 -0.018 0.000 1.111 144 D HN 0.097 nan 8.370 nan 0.000 0.544 145 L N 3.118 124.357 121.223 0.027 0.000 2.675 145 L HA 0.087 4.427 4.340 0.000 0.000 0.238 145 L C 2.169 179.204 176.870 0.276 0.000 1.155 145 L CA 0.302 55.207 54.840 0.108 0.000 0.881 145 L CB -0.001 42.161 42.059 0.172 0.000 1.008 145 L HN 0.159 nan 8.230 nan 0.000 0.443 146 R N -0.303 120.297 120.500 0.167 0.000 2.156 146 R HA 0.050 4.390 4.340 0.000 0.000 0.207 146 R C 0.867 177.335 176.300 0.280 0.000 1.040 146 R CA 0.316 56.539 56.100 0.205 0.000 1.013 146 R CB 0.185 30.537 30.300 0.086 0.000 0.931 146 R HN 0.269 nan 8.270 nan 0.000 0.465 147 S N 0.455 116.235 115.700 0.134 0.000 2.416 147 S HA 0.243 4.713 4.470 0.000 0.000 0.287 147 S C -1.077 173.526 174.600 0.004 0.000 1.139 147 S CA -0.677 57.580 58.200 0.095 0.000 1.058 147 S CB 0.179 63.385 63.200 0.010 0.000 0.967 147 S HN 0.126 nan 8.310 nan 0.000 0.495 148 W N 1.722 123.039 121.300 0.027 0.000 2.532 148 W HA 0.468 5.128 4.660 0.000 0.000 0.321 148 W C -0.092 176.500 176.519 0.123 0.000 1.037 148 W CA -0.545 56.843 57.345 0.072 0.000 1.220 148 W CB 1.708 31.205 29.460 0.061 0.000 1.361 148 W HN 0.468 nan 8.180 nan 0.000 0.468 149 T N 3.709 118.414 114.554 0.252 0.000 2.902 149 T HA 0.332 4.682 4.350 0.000 0.000 0.283 149 T C -0.772 174.051 174.700 0.204 0.000 1.009 149 T CA -0.733 61.480 62.100 0.188 0.000 1.051 149 T CB 1.189 70.093 68.868 0.060 0.000 0.999 149 T HN 0.206 nan 8.240 nan 0.000 0.474 150 L N 3.438 124.720 121.223 0.098 0.000 2.385 150 L HA 0.267 4.607 4.340 0.000 0.000 0.285 150 L C 1.313 178.082 176.870 -0.169 0.000 1.125 150 L CA 0.647 55.363 54.840 -0.207 0.000 0.890 150 L CB -0.329 41.635 42.059 -0.159 0.000 1.251 150 L HN 0.732 nan 8.230 nan 0.000 0.445 151 T N 1.379 115.828 114.554 -0.175 0.000 3.023 151 T HA 0.051 4.401 4.350 0.000 0.000 0.266 151 T C 0.563 175.196 174.700 -0.112 0.000 1.093 151 T CA 1.128 63.170 62.100 -0.096 0.000 1.129 151 T CB -0.066 68.780 68.868 -0.035 0.000 0.899 151 T HN 0.586 nan 8.240 nan 0.000 0.491 152 S N -0.508 115.084 115.700 -0.180 0.000 2.565 152 S HA 0.472 4.942 4.470 0.000 0.000 0.274 152 S C -2.026 172.462 174.600 -0.187 0.000 1.144 152 S CA -0.881 57.228 58.200 -0.151 0.000 0.849 152 S CB 1.470 64.598 63.200 -0.119 0.000 1.103 152 S HN 0.245 nan 8.310 nan 0.000 0.455 156 V N 1.853 121.802 119.914 0.057 0.000 2.358 156 V HA -0.090 4.030 4.120 0.000 0.000 0.246 156 V C 1.011 177.167 176.094 0.104 0.000 1.047 156 V CA 1.134 63.511 62.300 0.129 0.000 1.035 156 V CB -0.246 31.640 31.823 0.107 0.000 0.658 156 V HN 0.527 nan 8.190 nan 0.000 0.452 157 L N -0.828 120.442 121.223 0.079 0.000 2.301 157 L HA 0.373 4.713 4.340 0.000 0.000 0.264 157 L C 1.328 178.223 176.870 0.041 0.000 1.016 157 L CA 0.057 54.935 54.840 0.064 0.000 0.821 157 L CB 2.226 44.340 42.059 0.090 0.000 1.346 157 L HN 0.206 nan 8.230 nan 0.000 0.429 158 S N 1.621 117.339 115.700 0.030 0.000 2.311 158 S HA 0.067 4.537 4.470 0.000 0.000 0.209 158 S C 0.624 175.234 174.600 0.015 0.000 1.029 158 S CA 0.263 58.475 58.200 0.020 0.000 0.968 158 S CB -0.361 62.848 63.200 0.014 0.000 0.946 158 S HN 0.512 nan 8.310 nan 0.000 0.450 159 I N 1.693 122.272 120.570 0.015 0.000 2.336 159 I HA 0.596 4.766 4.170 0.000 0.000 0.292 159 I C -2.595 173.534 176.117 0.019 0.000 0.991 159 I CA -2.365 58.942 61.300 0.012 0.000 1.227 159 I CB 0.290 38.294 38.000 0.008 0.000 1.366 159 I HN 0.050 nan 8.210 nan 0.000 0.466 167 S N 0.874 116.569 115.700 -0.008 0.000 2.649 167 S HA 0.649 5.119 4.470 0.000 0.000 0.274 167 S C -1.397 173.079 174.600 -0.207 0.000 1.176 167 S CA -0.778 57.341 58.200 -0.135 0.000 0.988 167 S CB 2.350 65.543 63.200 -0.013 0.000 1.071 167 S HN 0.400 nan 8.310 nan 0.000 0.478 168 D N 1.022 121.125 120.400 -0.496 0.000 2.527 168 D HA 0.757 5.397 4.640 0.000 0.000 0.233 168 D C -1.530 174.267 176.300 -0.838 0.000 1.063 168 D CA -0.383 53.392 54.000 -0.375 0.000 0.880 168 D CB 1.629 42.345 40.800 -0.140 0.000 1.457 168 D HN 0.442 nan 8.370 nan 0.000 0.475 169 F N 0.376 120.207 119.950 -0.198 0.000 2.591 169 F HA 0.517 5.044 4.527 0.000 0.000 0.309 169 F C -0.283 175.511 175.800 -0.010 0.000 1.098 169 F CA -0.639 57.277 58.000 -0.141 0.000 0.937 169 F CB 1.728 40.601 39.000 -0.211 0.000 1.250 169 F HN 0.228 nan 8.300 nan 0.000 0.447 170 C N 2.484 121.864 119.300 0.132 0.000 3.090 170 C HA 0.857 5.317 4.460 0.000 0.000 0.305 170 C C -0.835 174.200 174.990 0.075 0.000 1.292 170 C CA -1.192 57.888 59.018 0.103 0.000 1.482 170 C CB 1.978 29.752 27.740 0.056 0.000 1.897 170 C HN 0.710 nan 8.230 nan 0.000 0.469 171 L N 1.415 122.683 121.223 0.075 0.000 2.409 171 L HA 0.804 5.144 4.340 0.000 0.000 0.262 171 L C -0.414 176.508 176.870 0.087 0.000 0.992 171 L CA -0.116 54.740 54.840 0.026 0.000 0.817 171 L CB 2.062 44.107 42.059 -0.023 0.000 1.350 171 L HN 0.710 nan 8.230 nan 0.000 0.411 172 S N 0.712 116.455 115.700 0.072 0.000 2.481 172 S HA 0.359 4.829 4.470 0.000 0.000 0.262 172 S C -1.431 173.292 174.600 0.206 0.000 1.061 172 S CA -0.652 57.683 58.200 0.224 0.000 1.039 172 S CB 0.470 63.866 63.200 0.326 0.000 1.170 172 S HN 0.436 nan 8.310 nan 0.000 0.437 173 W N 2.566 123.923 121.300 0.095 0.000 2.049 173 W HA 0.426 5.086 4.660 -0.000 0.000 0.356 173 W C 1.012 177.297 176.519 -0.389 0.000 1.323 173 W CA -0.388 56.904 57.345 -0.089 0.000 1.336 173 W CB 0.299 29.730 29.460 -0.050 0.000 1.176 173 W HN 0.655 nan 8.180 nan 0.000 0.623 174 C N 4.278 123.274 119.300 -0.507 0.000 2.303 174 C HA 0.272 4.732 4.460 0.000 0.000 0.341 174 C C -0.855 173.923 174.990 -0.354 0.000 1.244 174 C CA -2.048 56.252 59.018 -1.197 0.000 1.765 174 C CB -0.387 26.521 27.740 -1.388 0.000 2.379 174 C HN 0.440 nan 8.230 nan 0.000 0.530 175 P HA -0.092 nan 4.420 nan 0.000 0.214 175 P C 0.660 177.941 177.300 -0.032 0.000 1.163 175 P CA 0.960 64.049 63.100 -0.017 0.000 0.883 175 P CB -0.076 31.643 31.700 0.032 0.000 0.788 176 S N -0.042 115.619 115.700 -0.065 0.000 3.074 176 S HA -0.147 4.323 4.470 0.000 0.000 0.359 176 S C 1.563 175.991 174.600 -0.286 0.000 1.207 176 S CA -0.004 58.144 58.200 -0.086 0.000 1.061 176 S CB -0.108 63.097 63.200 0.009 0.000 0.769 176 S HN 0.160 nan 8.310 nan 0.000 0.512 177 R N 4.028 124.160 120.500 -0.613 0.000 2.153 177 R HA 0.016 4.356 4.340 0.000 0.000 0.218 177 R C 0.341 176.172 176.300 -0.783 0.000 1.072 177 R CA 1.196 56.479 56.100 -1.361 0.000 0.990 177 R CB -0.251 29.299 30.300 -1.249 0.000 0.889 177 R HN 0.596 nan 8.270 nan 0.000 0.452 178 F N 1.582 121.407 119.950 -0.209 0.000 2.954 178 F HA 0.384 4.911 4.527 0.000 0.000 0.300 178 F C -0.008 175.778 175.800 -0.023 0.000 1.206 178 F CA -0.297 57.655 58.000 -0.080 0.000 1.345 178 F CB 0.372 39.345 39.000 -0.045 0.000 1.206 178 F HN -0.030 nan 8.300 nan 0.000 0.537 179 S N 0.917 116.670 115.700 0.089 0.000 2.542 179 S HA 0.411 4.881 4.470 0.000 0.000 0.276 179 S C -2.880 171.787 174.600 0.111 0.000 1.148 179 S CA -1.339 56.929 58.200 0.114 0.000 0.886 179 S CB 1.355 64.621 63.200 0.110 0.000 1.109 179 S HN -0.018 nan 8.310 nan 0.000 0.458 180 P HA 0.007 nan 4.420 nan 0.000 0.260 180 P C -0.272 177.096 177.300 0.114 0.000 1.172 180 P CA 0.162 63.333 63.100 0.119 0.000 0.760 180 P CB 0.115 31.887 31.700 0.121 0.000 0.773 181 E N 4.400 124.672 120.200 0.120 0.000 2.652 181 E HA -0.076 4.274 4.350 0.000 0.000 0.255 181 E C -0.235 176.443 176.600 0.131 0.000 0.952 181 E CA 0.438 56.914 56.400 0.127 0.000 0.947 181 E CB 0.131 29.901 29.700 0.115 0.000 0.912 181 E HN 0.477 nan 8.360 nan 0.000 0.489 182 K N 2.688 123.152 120.400 0.106 0.000 2.610 182 K HA 0.425 4.745 4.320 0.000 0.000 0.278 182 K C -1.652 174.893 176.600 -0.092 0.000 0.964 182 K CA -0.963 55.358 56.287 0.056 0.000 0.859 182 K CB 0.671 33.223 32.500 0.087 0.000 1.434 182 K HN 0.297 nan 8.250 nan 0.000 0.410 183 L N -1.731 119.451 121.223 -0.068 0.000 2.415 183 L HA 0.927 5.267 4.340 0.000 0.000 0.256 183 L C -1.038 175.930 176.870 0.164 0.000 1.010 183 L CA -0.917 53.828 54.840 -0.159 0.000 0.826 183 L CB 1.718 43.335 42.059 -0.737 0.000 1.405 183 L HN 0.860 nan 8.230 nan 0.000 0.410 184 A N 1.328 124.328 122.820 0.301 0.000 2.312 184 A HA 0.910 5.230 4.320 0.000 0.000 0.326 184 A C -0.740 176.908 177.584 0.107 0.000 1.172 184 A CA -0.616 51.590 52.037 0.282 0.000 0.821 184 A CB 1.334 20.528 19.000 0.323 0.000 1.166 184 A HN 0.757 nan 8.150 nan 0.000 0.493 185 V N 1.675 121.645 119.914 0.095 0.000 2.709 185 V HA 0.646 4.766 4.120 0.000 0.000 0.308 185 V C -0.035 176.064 176.094 0.008 0.000 1.062 185 V CA -0.297 62.036 62.300 0.055 0.000 0.901 185 V CB 2.099 33.979 31.823 0.094 0.000 1.003 185 V HN 1.145 nan 8.190 nan 0.000 0.425 186 S N 3.144 118.830 115.700 -0.022 0.000 2.519 186 S HA 0.904 5.374 4.470 0.000 0.000 0.309 186 S C -0.554 173.965 174.600 -0.135 0.000 1.100 186 S CA -0.227 57.901 58.200 -0.120 0.000 1.059 186 S CB 1.836 64.928 63.200 -0.181 0.000 1.008 186 S HN 1.499 nan 8.310 nan 0.000 0.478 187 A N 4.739 127.433 122.820 -0.208 0.000 2.375 187 A HA 0.735 5.055 4.320 0.000 0.000 0.291 187 A C 0.530 177.838 177.584 -0.460 0.000 1.160 187 A CA -0.809 50.996 52.037 -0.386 0.000 0.747 187 A CB -0.115 18.864 19.000 -0.034 0.000 1.170 187 A HN 1.363 nan 8.150 nan 0.000 0.458 188 L N 0.059 120.868 121.223 -0.691 0.000 5.712 188 L HA -0.403 3.937 4.340 0.000 0.000 0.053 188 L C 2.222 178.908 176.870 -0.305 0.000 2.787 188 L CA 2.030 56.603 54.840 -0.443 0.000 1.527 188 L CB -0.844 41.029 42.059 -0.310 0.000 2.908 188 L HN 0.953 nan 8.230 nan 0.000 0.994 189 E N 0.131 120.204 120.200 -0.212 0.000 2.400 189 E HA 0.051 4.401 4.350 0.000 0.000 0.195 189 E C 0.446 176.945 176.600 -0.167 0.000 1.012 189 E CA -0.060 56.248 56.400 -0.155 0.000 0.875 189 E CB 0.114 29.765 29.700 -0.082 0.000 0.859 189 E HN 0.398 nan 8.360 nan 0.000 0.498 190 Q N 0.958 120.656 119.800 -0.169 0.000 2.354 190 Q HA 0.450 4.790 4.340 0.000 0.000 0.244 190 Q C -0.588 175.282 176.000 -0.217 0.000 0.969 190 Q CA 0.084 55.799 55.803 -0.146 0.000 0.885 190 Q CB 1.637 30.318 28.738 -0.095 0.000 1.241 190 Q HN 0.287 nan 8.270 nan 0.000 0.461 191 A N 2.958 125.657 122.820 -0.201 0.000 2.599 191 A HA 0.523 4.843 4.320 0.000 0.000 0.281 191 A C -0.492 176.992 177.584 -0.167 0.000 1.137 191 A CA -0.663 51.230 52.037 -0.241 0.000 0.767 191 A CB 0.207 18.954 19.000 -0.422 0.000 1.266 191 A HN 0.652 nan 8.150 nan 0.000 0.420 192 I N -0.529 119.986 120.570 -0.091 0.000 2.693 192 I HA 0.787 4.957 4.170 0.000 0.000 0.303 192 I C -0.894 175.201 176.117 -0.036 0.000 1.025 192 I CA -1.244 59.999 61.300 -0.095 0.000 1.086 192 I CB 1.933 39.858 38.000 -0.126 0.000 1.268 192 I HN 0.382 nan 8.210 nan 0.000 0.440 193 I N 3.948 124.470 120.570 -0.080 0.000 2.412 193 I HA 0.378 4.548 4.170 0.000 0.000 0.296 193 I C -1.158 174.917 176.117 -0.070 0.000 0.987 193 I CA -0.620 60.713 61.300 0.055 0.000 1.180 193 I CB 1.599 39.666 38.000 0.113 0.000 1.340 193 I HN 0.493 nan 8.210 nan 0.000 0.455 194 Y N 4.110 124.448 120.300 0.064 0.000 2.377 194 Y HA 0.469 5.019 4.550 0.000 0.000 0.339 194 Y C 0.029 175.966 175.900 0.062 0.000 1.011 194 Y CA -0.438 57.682 58.100 0.034 0.000 1.093 194 Y CB 1.734 40.171 38.460 -0.039 0.000 1.201 194 Y HN 0.466 nan 8.280 nan 0.000 0.455 195 Q N 2.312 122.229 119.800 0.195 0.000 2.375 195 Q HA 0.501 4.841 4.340 0.000 0.000 0.271 195 Q C -1.066 175.035 176.000 0.168 0.000 1.074 195 Q CA -1.387 54.519 55.803 0.172 0.000 0.808 195 Q CB 1.501 30.334 28.738 0.159 0.000 1.327 195 Q HN 0.595 nan 8.270 nan 0.000 0.441 196 R N 1.737 122.324 120.500 0.144 0.000 2.404 196 R HA 0.290 4.630 4.340 0.000 0.000 0.315 196 R C -0.038 176.359 176.300 0.161 0.000 1.032 196 R CA 0.628 56.801 56.100 0.122 0.000 0.992 196 R CB 0.276 30.639 30.300 0.105 0.000 0.959 196 R HN 0.708 nan 8.270 nan 0.000 0.428 197 G N 2.440 111.379 108.800 0.232 0.000 2.634 197 G HA2 0.037 3.997 3.960 0.000 0.000 0.255 197 G HA3 0.037 3.997 3.960 0.000 0.000 0.255 197 G C 0.021 175.027 174.900 0.177 0.000 1.205 197 G CA -0.556 44.740 45.100 0.328 0.000 0.884 197 G HN 0.702 nan 8.290 nan 0.000 0.549 198 K N -0.100 120.379 120.400 0.131 0.000 2.362 198 K HA -0.066 4.254 4.320 0.000 0.000 0.200 198 K C 1.341 177.993 176.600 0.086 0.000 1.046 198 K CA 1.198 57.538 56.287 0.089 0.000 0.952 198 K CB 0.161 32.699 32.500 0.062 0.000 0.753 198 K HN 0.681 nan 8.250 nan 0.000 0.466 199 D N -0.434 120.037 120.400 0.119 0.000 2.328 199 D HA 0.001 4.641 4.640 0.000 0.000 0.226 199 D C 1.143 177.494 176.300 0.084 0.000 1.066 199 D CA 0.744 54.807 54.000 0.105 0.000 0.861 199 D CB 0.296 41.180 40.800 0.140 0.000 0.912 199 D HN 0.271 nan 8.370 nan 0.000 0.521 200 G N 0.674 109.520 108.800 0.076 0.000 2.234 200 G HA2 -0.318 3.642 3.960 0.000 0.000 0.260 200 G HA3 -0.318 3.642 3.960 0.000 0.000 0.260 200 G C 0.359 175.267 174.900 0.013 0.000 0.987 200 G CA 0.453 45.578 45.100 0.042 0.000 0.625 200 G HN 0.468 nan 8.290 nan 0.000 0.532 201 K N -0.197 120.199 120.400 -0.007 0.000 2.148 201 K HA 0.753 5.073 4.320 0.000 0.000 0.239 201 K C 0.457 176.888 176.600 -0.281 0.000 1.018 201 K CA -0.821 55.383 56.287 -0.138 0.000 0.923 201 K CB 1.134 33.528 32.500 -0.178 0.000 1.117 201 K HN 0.129 nan 8.250 nan 0.000 0.477 202 L N 1.675 122.706 121.223 -0.320 0.000 2.379 202 L HA 0.328 4.668 4.340 0.000 0.000 0.269 202 L C -0.146 176.455 176.870 -0.447 0.000 1.084 202 L CA -0.486 54.230 54.840 -0.207 0.000 0.802 202 L CB 0.710 42.749 42.059 -0.033 0.000 1.175 202 L HN 0.523 nan 8.230 nan 0.000 0.448 203 H N 0.651 119.837 119.070 0.192 0.000 2.996 203 H HA 0.232 4.788 4.556 0.000 0.000 0.368 203 H C -1.007 174.287 175.328 -0.058 0.000 1.185 203 H CA -0.646 55.458 56.048 0.093 0.000 1.160 203 H CB 2.224 32.014 29.762 0.047 0.000 1.820 203 H HN 0.163 nan 8.280 nan 0.000 0.547 204 V N 2.231 122.089 119.914 -0.093 0.000 2.381 204 V HA 0.093 4.213 4.120 0.000 0.000 0.257 204 V C 1.347 177.351 176.094 -0.151 0.000 1.057 204 V CA 0.385 62.454 62.300 -0.384 0.000 1.013 204 V CB -0.046 31.565 31.823 -0.352 0.000 1.069 204 V HN 0.936 nan 8.190 nan 0.000 0.484 205 A N 3.871 126.627 122.820 -0.107 0.000 2.021 205 A HA 0.667 4.987 4.320 0.000 0.000 0.216 205 A C 1.118 178.688 177.584 -0.025 0.000 1.163 205 A CA 1.081 53.108 52.037 -0.016 0.000 0.676 205 A CB 0.134 19.166 19.000 0.053 0.000 0.818 205 A HN 1.216 nan 8.150 nan 0.000 0.453 206 A N -1.420 121.362 122.820 -0.063 0.000 2.511 206 A HA 0.673 4.993 4.320 0.000 0.000 0.293 206 A C -1.286 176.247 177.584 -0.086 0.000 1.098 206 A CA -0.712 51.296 52.037 -0.049 0.000 0.643 206 A CB 0.755 19.750 19.000 -0.009 0.000 1.302 206 A HN 0.093 nan 8.150 nan 0.000 0.446 207 K N 0.212 120.570 120.400 -0.070 0.000 2.498 207 K HA 0.598 4.918 4.320 0.000 0.000 0.254 207 K C -1.587 174.953 176.600 -0.101 0.000 0.933 207 K CA -0.525 55.707 56.287 -0.091 0.000 0.806 207 K CB 2.215 34.677 32.500 -0.063 0.000 1.301 207 K HN 0.532 nan 8.250 nan 0.000 0.432 208 L N 4.649 125.750 121.223 -0.204 0.000 2.259 208 L HA 0.382 4.722 4.340 0.000 0.000 0.288 208 L C -2.018 174.843 176.870 -0.015 0.000 1.051 208 L CA -1.764 52.854 54.840 -0.371 0.000 0.824 208 L CB 0.511 41.944 42.059 -1.043 0.000 1.206 208 L HN 0.333 nan 8.230 nan 0.000 0.429 209 P HA 0.376 nan 4.420 nan 0.000 0.281 209 P C 0.536 177.939 177.300 0.173 0.000 1.264 209 P CA 0.032 63.231 63.100 0.164 0.000 0.824 209 P CB 2.299 34.061 31.700 0.102 0.000 1.092 210 G N 0.033 108.870 108.800 0.060 0.000 2.307 210 G HA2 -0.165 3.795 3.960 0.000 0.000 0.210 210 G HA3 -0.165 3.795 3.960 0.000 0.000 0.210 210 G C -0.175 174.651 174.900 -0.124 0.000 1.005 210 G CA -0.315 44.751 45.100 -0.057 0.000 0.634 210 G HN 0.680 nan 8.290 nan 0.000 0.496 211 H N 1.688 120.770 119.070 0.021 0.000 3.082 211 H HA 0.432 4.988 4.556 0.000 0.000 0.275 211 H C 1.289 176.592 175.328 -0.041 0.000 1.032 211 H CA 0.794 56.829 56.048 -0.020 0.000 1.477 211 H CB 0.854 30.587 29.762 -0.049 0.000 1.520 211 H HN 0.291 nan 8.280 nan 0.000 0.521 212 K N 2.111 122.528 120.400 0.028 0.000 2.458 212 K HA 0.083 4.403 4.320 0.000 0.000 0.194 212 K C 0.122 176.715 176.600 -0.013 0.000 1.024 212 K CA 0.281 56.567 56.287 -0.002 0.000 1.108 212 K CB 0.366 32.852 32.500 -0.023 0.000 0.846 212 K HN 0.685 nan 8.250 nan 0.000 0.518 213 S N -1.128 114.566 115.700 -0.010 0.000 2.680 213 S HA 0.227 4.697 4.470 0.000 0.000 0.276 213 S C -0.850 173.699 174.600 -0.085 0.000 1.189 213 S CA -1.082 57.087 58.200 -0.052 0.000 0.909 213 S CB 0.352 63.514 63.200 -0.062 0.000 1.227 213 S HN 0.025 nan 8.310 nan 0.000 0.501 214 L N 1.434 122.578 121.223 -0.132 0.000 2.667 214 L HA 0.142 4.482 4.340 0.000 0.000 0.278 214 L C -0.247 176.497 176.870 -0.211 0.000 1.217 214 L CA 0.278 55.004 54.840 -0.191 0.000 0.935 214 L CB -0.553 41.385 42.059 -0.203 0.000 1.193 214 L HN 0.482 nan 8.230 nan 0.000 0.493 215 I N 5.164 125.590 120.570 -0.240 0.000 2.363 215 I HA 0.066 4.236 4.170 0.000 0.000 0.292 215 I C 1.221 177.207 176.117 -0.218 0.000 1.075 215 I CA -0.389 60.769 61.300 -0.237 0.000 1.333 215 I CB 0.906 38.703 38.000 -0.338 0.000 1.415 215 I HN 0.636 nan 8.210 nan 0.000 0.502 216 R N 2.987 123.352 120.500 -0.225 0.000 2.153 216 R HA 0.111 4.451 4.340 0.000 0.000 0.218 216 R C 0.535 176.811 176.300 -0.041 0.000 1.072 216 R CA 0.393 56.374 56.100 -0.198 0.000 0.990 216 R CB -0.076 29.969 30.300 -0.426 0.000 0.889 216 R HN 0.635 nan 8.270 nan 0.000 0.452 217 S N -0.037 115.637 115.700 -0.042 0.000 2.548 217 S HA 0.548 5.018 4.470 0.000 0.000 0.278 217 S C -1.144 173.467 174.600 0.019 0.000 1.150 217 S CA -0.933 57.281 58.200 0.024 0.000 0.907 217 S CB 0.931 64.170 63.200 0.064 0.000 1.108 217 S HN 0.213 nan 8.310 nan 0.000 0.459 218 I N 1.057 121.659 120.570 0.054 0.000 2.619 218 I HA 0.865 5.035 4.170 0.000 0.000 0.292 218 I C -0.864 175.357 176.117 0.173 0.000 1.100 218 I CA -0.484 60.862 61.300 0.077 0.000 1.043 218 I CB 2.121 40.133 38.000 0.020 0.000 1.239 218 I HN 0.526 nan 8.210 nan 0.000 0.420 219 S N 6.047 121.902 115.700 0.259 0.000 2.614 219 S HA 0.420 4.890 4.470 0.000 0.000 0.288 219 S C -1.552 173.378 174.600 0.550 0.000 1.137 219 S CA -0.438 58.017 58.200 0.426 0.000 0.992 219 S CB 1.432 64.918 63.200 0.476 0.000 1.026 219 S HN 0.717 nan 8.310 nan 0.000 0.486 220 W N 5.509 126.964 121.300 0.258 0.000 2.322 220 W HA 0.623 5.283 4.660 0.000 0.000 0.307 220 W C 0.006 176.462 176.519 -0.106 0.000 1.220 220 W CA -1.071 56.333 57.345 0.099 0.000 1.210 220 W CB 0.808 30.329 29.460 0.101 0.000 1.223 220 W HN 0.832 nan 8.180 nan 0.000 0.511 221 A N 8.268 130.930 122.820 -0.262 0.000 2.354 221 A HA 0.522 4.842 4.320 0.000 0.000 0.269 221 A C -2.334 175.131 177.584 -0.198 0.000 1.109 221 A CA -1.327 50.224 52.037 -0.809 0.000 0.800 221 A CB 0.049 17.797 19.000 -2.086 0.000 1.045 221 A HN 0.395 nan 8.150 nan 0.000 0.489 222 P HA 0.077 nan 4.420 nan 0.000 0.268 222 P C 0.347 177.588 177.300 -0.097 0.000 1.204 222 P CA 0.287 63.368 63.100 -0.033 0.000 0.768 222 P CB 0.829 32.535 31.700 0.009 0.000 0.842 223 S N 2.205 117.870 115.700 -0.059 0.000 2.552 223 S HA 0.221 4.691 4.470 0.000 0.000 0.246 223 S C 0.540 175.075 174.600 -0.109 0.000 1.019 223 S CA -0.494 57.623 58.200 -0.138 0.000 1.045 223 S CB -0.915 62.212 63.200 -0.121 0.000 0.784 223 S HN 0.291 nan 8.310 nan 0.000 0.453 224 I N 2.626 123.167 120.570 -0.049 0.000 2.769 224 I HA 0.200 4.370 4.170 0.000 0.000 0.285 224 I C 1.508 177.597 176.117 -0.046 0.000 1.173 224 I CA 1.271 62.564 61.300 -0.012 0.000 1.389 224 I CB -0.341 37.669 38.000 0.017 0.000 1.404 224 I HN 0.653 nan 8.210 nan 0.000 0.544 225 G N 5.595 114.369 108.800 -0.044 0.000 2.238 225 G HA2 -0.186 3.774 3.960 0.000 0.000 0.217 225 G HA3 -0.186 3.774 3.960 0.000 0.000 0.217 225 G C 0.272 175.135 174.900 -0.061 0.000 0.996 225 G CA -0.377 44.701 45.100 -0.037 0.000 0.632 225 G HN 0.593 nan 8.290 nan 0.000 0.503 226 R N -0.591 119.796 120.500 -0.189 0.000 2.939 226 R HA 0.674 5.014 4.340 0.000 0.000 0.254 226 R C 0.914 177.107 176.300 -0.179 0.000 1.123 226 R CA -0.563 55.333 56.100 -0.339 0.000 1.020 226 R CB 0.160 29.811 30.300 -1.082 0.000 1.206 226 R HN 0.591 nan 8.270 nan 0.000 0.491 227 W N -0.263 120.981 121.300 -0.094 0.000 3.177 227 W HA 0.251 4.911 4.660 0.000 0.000 0.309 227 W C -0.382 176.198 176.519 0.102 0.000 1.224 227 W CA -0.612 56.755 57.345 0.036 0.000 1.718 227 W CB -0.135 29.393 29.460 0.113 0.000 1.078 227 W HN 0.461 nan 8.180 nan 0.000 0.618 228 Y N -0.240 119.850 120.300 -0.351 0.000 2.598 228 Y HA 0.702 5.252 4.550 0.000 0.000 0.340 228 Y C 0.025 175.872 175.900 -0.090 0.000 1.038 228 Y CA -2.210 55.780 58.100 -0.183 0.000 1.100 228 Y CB 0.463 38.723 38.460 -0.334 0.000 1.281 228 Y HN -0.227 nan 8.280 nan 0.000 0.488 229 Q N 1.859 121.724 119.800 0.108 0.000 2.226 229 Q HA 0.572 4.912 4.340 0.000 0.000 0.256 229 Q C -1.240 174.757 176.000 -0.004 0.000 0.962 229 Q CA -0.697 55.160 55.803 0.090 0.000 0.887 229 Q CB 2.517 31.446 28.738 0.318 0.000 1.282 229 Q HN 0.852 nan 8.270 nan 0.000 0.449 230 L N 3.240 124.362 121.223 -0.169 0.000 2.406 230 L HA 0.581 4.921 4.340 0.000 0.000 0.272 230 L C -0.474 176.185 176.870 -0.350 0.000 0.980 230 L CA -0.730 54.007 54.840 -0.173 0.000 0.831 230 L CB 1.525 43.507 42.059 -0.129 0.000 1.253 230 L HN 0.593 nan 8.230 nan 0.000 0.406 231 I N 1.136 121.565 120.570 -0.235 0.000 2.468 231 I HA 0.788 4.958 4.170 0.000 0.000 0.285 231 I C -0.488 175.717 176.117 0.147 0.000 1.039 231 I CA -0.476 60.731 61.300 -0.155 0.000 1.074 231 I CB 1.872 39.511 38.000 -0.601 0.000 1.228 231 I HN 0.556 nan 8.210 nan 0.000 0.436 232 A N 4.653 127.694 122.820 0.370 0.000 2.304 232 A HA 0.847 5.167 4.320 0.000 0.000 0.301 232 A C 0.172 177.832 177.584 0.126 0.000 1.132 232 A CA -0.164 51.993 52.037 0.201 0.000 0.819 232 A CB 1.001 20.009 19.000 0.013 0.000 1.094 232 A HN 0.883 nan 8.150 nan 0.000 0.492 233 T N -1.100 113.518 114.554 0.107 0.000 2.912 233 T HA 0.675 5.025 4.350 0.000 0.000 0.299 233 T C -0.213 174.522 174.700 0.059 0.000 1.052 233 T CA -0.007 62.149 62.100 0.093 0.000 0.996 233 T CB 1.648 70.627 68.868 0.185 0.000 1.070 233 T HN 1.356 nan 8.240 nan 0.000 0.465 234 G N 0.809 109.615 108.800 0.009 0.000 2.468 234 G HA2 0.532 4.492 3.960 0.000 0.000 0.315 234 G HA3 0.532 4.492 3.960 0.000 0.000 0.315 234 G C -0.291 174.570 174.900 -0.066 0.000 1.203 234 G CA -0.620 44.462 45.100 -0.030 0.000 0.962 234 G HN 1.050 nan 8.290 nan 0.000 0.476 235 C N 3.064 122.341 119.300 -0.039 0.000 2.358 235 C HA 0.533 4.993 4.460 0.000 0.000 0.354 235 C C 1.946 176.835 174.990 -0.169 0.000 1.183 235 C CA -0.731 58.250 59.018 -0.062 0.000 2.150 235 C CB 1.489 29.274 27.740 0.075 0.000 2.361 235 C HN 0.903 nan 8.230 nan 0.000 0.535 236 K N 1.012 121.280 120.400 -0.220 0.000 2.362 236 K HA -0.103 4.217 4.320 0.000 0.000 0.200 236 K C 0.856 177.370 176.600 -0.143 0.000 1.046 236 K CA 1.845 57.971 56.287 -0.268 0.000 0.952 236 K CB -0.082 32.258 32.500 -0.267 0.000 0.753 236 K HN 0.867 nan 8.250 nan 0.000 0.466 237 D N -0.751 119.595 120.400 -0.090 0.000 2.323 237 D HA 0.050 4.690 4.640 0.000 0.000 0.239 237 D C 0.916 177.195 176.300 -0.035 0.000 1.129 237 D CA 0.602 54.571 54.000 -0.053 0.000 0.865 237 D CB 0.003 40.779 40.800 -0.041 0.000 0.913 237 D HN 0.312 nan 8.370 nan 0.000 0.517 238 G N 0.064 108.841 108.800 -0.038 0.000 2.184 238 G HA2 -0.331 3.629 3.960 0.000 0.000 0.264 238 G HA3 -0.331 3.629 3.960 0.000 0.000 0.264 238 G C 0.209 175.131 174.900 0.035 0.000 0.975 238 G CA -0.029 45.077 45.100 0.010 0.000 0.642 238 G HN 0.500 nan 8.290 nan 0.000 0.536 239 R N -0.424 120.074 120.500 -0.003 0.000 2.514 239 R HA 0.684 5.024 4.340 0.000 0.000 0.301 239 R C 0.129 176.418 176.300 -0.018 0.000 0.962 239 R CA -0.849 55.243 56.100 -0.012 0.000 0.882 239 R CB 1.416 31.677 30.300 -0.066 0.000 1.143 239 R HN 0.249 nan 8.270 nan 0.000 0.452 240 I N 2.926 123.476 120.570 -0.033 0.000 2.353 240 I HA 0.397 4.567 4.170 0.000 0.000 0.293 240 I C 0.077 176.100 176.117 -0.156 0.000 0.992 240 I CA -0.560 60.687 61.300 -0.089 0.000 1.268 240 I CB 1.267 39.154 38.000 -0.188 0.000 1.387 240 I HN 0.376 nan 8.210 nan 0.000 0.478 241 R N 6.496 126.937 120.500 -0.098 0.000 2.575 241 R HA 0.662 5.002 4.340 0.000 0.000 0.293 241 R C -1.198 175.062 176.300 -0.067 0.000 0.983 241 R CA -0.700 55.319 56.100 -0.136 0.000 0.887 241 R CB 2.522 32.805 30.300 -0.028 0.000 1.184 241 R HN 0.544 nan 8.270 nan 0.000 0.445 242 I N 3.701 124.122 120.570 -0.249 0.000 2.354 242 I HA 0.320 4.490 4.170 0.000 0.000 0.286 242 I C -0.839 175.175 176.117 -0.171 0.000 1.007 242 I CA -0.558 60.641 61.300 -0.168 0.000 1.167 242 I CB 0.778 38.515 38.000 -0.439 0.000 1.320 242 I HN 0.335 nan 8.210 nan 0.000 0.458 243 F N 5.267 125.149 119.950 -0.113 0.000 2.404 243 F HA 0.398 4.925 4.527 0.000 0.000 0.339 243 F C 0.543 176.283 175.800 -0.099 0.000 1.105 243 F CA -0.712 57.225 58.000 -0.106 0.000 1.087 243 F CB 1.239 40.171 39.000 -0.114 0.000 1.143 243 F HN 0.314 nan 8.300 nan 0.000 0.491 244 K N 5.004 125.449 120.400 0.074 0.000 2.281 244 K HA 0.573 4.893 4.320 0.000 0.000 0.272 244 K C -1.254 175.388 176.600 0.070 0.000 1.048 244 K CA -0.309 56.012 56.287 0.056 0.000 0.898 244 K CB 0.466 32.944 32.500 -0.037 0.000 1.128 244 K HN 0.650 nan 8.250 nan 0.000 0.460 245 I N 4.030 124.644 120.570 0.073 0.000 2.330 245 I HA 0.206 4.376 4.170 0.000 0.000 0.289 245 I C -0.520 175.697 176.117 0.165 0.000 1.001 245 I CA -0.615 60.736 61.300 0.085 0.000 1.193 245 I CB 1.906 39.913 38.000 0.012 0.000 1.345 245 I HN 0.493 nan 8.210 nan 0.000 0.461 246 T N 4.550 119.207 114.554 0.171 0.000 2.792 246 T HA 0.359 4.709 4.350 0.000 0.000 0.280 246 T C -0.446 174.367 174.700 0.189 0.000 0.990 246 T CA -0.866 61.372 62.100 0.230 0.000 0.960 246 T CB 1.244 70.266 68.868 0.258 0.000 0.939 246 T HN 0.626 nan 8.240 nan 0.000 0.439 247 E N 2.655 122.974 120.200 0.198 0.000 2.134 247 E HA 0.606 4.956 4.350 0.000 0.000 0.278 247 E C -0.567 176.115 176.600 0.137 0.000 0.959 247 E CA -0.991 55.502 56.400 0.155 0.000 0.783 247 E CB 1.819 31.611 29.700 0.154 0.000 1.095 247 E HN 0.488 nan 8.360 nan 0.000 0.399 291 N N 1.352 120.090 118.700 0.063 0.000 2.518 291 N HA 0.357 5.097 4.740 0.000 0.000 0.266 291 N C -0.869 174.685 175.510 0.074 0.000 1.196 291 N CA 0.049 53.134 53.050 0.058 0.000 0.947 291 N CB 0.366 38.877 38.487 0.040 0.000 1.098 291 N HN 0.488 nan 8.380 nan 0.000 0.450 292 L N 1.999 123.267 121.223 0.076 0.000 2.292 292 L HA 0.299 4.639 4.340 0.000 0.000 0.284 292 L C 0.766 177.680 176.870 0.074 0.000 1.065 292 L CA -0.397 54.498 54.840 0.091 0.000 0.806 292 L CB 1.047 43.167 42.059 0.101 0.000 1.175 292 L HN 0.336 nan 8.230 nan 0.000 0.431 293 Q N 2.962 122.813 119.800 0.085 0.000 2.290 293 Q HA 0.516 4.856 4.340 0.000 0.000 0.259 293 Q C -1.513 174.532 176.000 0.074 0.000 0.941 293 Q CA -0.613 55.233 55.803 0.072 0.000 0.912 293 Q CB 1.962 30.746 28.738 0.077 0.000 1.244 293 Q HN 0.496 nan 8.270 nan 0.000 0.441 294 V N 3.900 123.854 119.914 0.065 0.000 2.495 294 V HA 0.455 4.575 4.120 0.000 0.000 0.298 294 V C -0.481 175.653 176.094 0.067 0.000 1.031 294 V CA -0.669 61.681 62.300 0.084 0.000 0.871 294 V CB 1.699 33.585 31.823 0.106 0.000 0.988 294 V HN 0.853 nan 8.190 nan 0.000 0.432 295 E N 2.614 122.843 120.200 0.049 0.000 2.320 295 E HA 0.626 4.976 4.350 0.000 0.000 0.264 295 E C -1.395 175.130 176.600 -0.125 0.000 0.923 295 E CA -1.094 55.289 56.400 -0.029 0.000 0.796 295 E CB 2.859 32.530 29.700 -0.049 0.000 1.262 295 E HN 0.490 nan 8.360 nan 0.000 0.428 296 L N 2.901 123.979 121.223 -0.242 0.000 2.356 296 L HA 0.265 4.605 4.340 0.000 0.000 0.264 296 L C -0.128 176.550 176.870 -0.320 0.000 1.029 296 L CA 0.118 54.666 54.840 -0.487 0.000 0.897 296 L CB 0.168 41.916 42.059 -0.518 0.000 1.256 296 L HN 0.701 nan 8.230 nan 0.000 0.444 297 L N 1.131 122.199 121.223 -0.258 0.000 1.937 297 L HA -0.006 4.334 4.340 0.000 0.000 0.213 297 L C 0.777 177.559 176.870 -0.148 0.000 1.077 297 L CA 1.071 55.832 54.840 -0.131 0.000 0.758 297 L CB -0.094 41.958 42.059 -0.011 0.000 0.888 297 L HN 0.591 nan 8.230 nan 0.000 0.433 298 S N -1.610 113.963 115.700 -0.211 0.000 2.648 298 S HA 0.436 4.906 4.470 0.000 0.000 0.305 298 S C -0.757 173.576 174.600 -0.446 0.000 1.094 298 S CA -0.577 57.452 58.200 -0.284 0.000 0.983 298 S CB 2.386 65.504 63.200 -0.136 0.000 1.101 298 S HN 0.179 nan 8.310 nan 0.000 0.514 299 E N 1.059 120.887 120.200 -0.620 0.000 2.307 299 E HA 0.266 4.617 4.350 0.000 0.000 0.280 299 E C -1.893 174.283 176.600 -0.706 0.000 0.900 299 E CA -0.462 55.627 56.400 -0.518 0.000 0.790 299 E CB 0.868 30.344 29.700 -0.374 0.000 1.261 299 E HN 0.691 nan 8.360 nan 0.000 0.405 300 H N 2.614 121.536 119.070 -0.247 0.000 2.637 300 H HA 0.195 4.751 4.556 0.000 0.000 0.363 300 H C -0.413 174.875 175.328 -0.066 0.000 1.131 300 H CA -0.493 55.451 56.048 -0.174 0.000 1.183 300 H CB 1.864 31.399 29.762 -0.379 0.000 1.637 300 H HN 0.624 nan 8.280 nan 0.000 0.531 301 D N 0.671 121.141 120.400 0.117 0.000 2.469 301 D HA -0.023 4.617 4.640 0.000 0.000 0.213 301 D C -0.086 176.287 176.300 0.121 0.000 1.135 301 D CA -0.095 53.962 54.000 0.095 0.000 0.834 301 D CB 0.259 41.085 40.800 0.044 0.000 1.009 301 D HN 0.306 nan 8.370 nan 0.000 0.507 302 D N 1.258 121.747 120.400 0.150 0.000 2.244 302 D HA -0.226 4.414 4.640 0.000 0.000 0.197 302 D C 1.674 177.958 176.300 -0.027 0.000 1.006 302 D CA 1.260 55.297 54.000 0.061 0.000 0.888 302 D CB -0.233 40.609 40.800 0.070 0.000 0.912 302 D HN 0.415 nan 8.370 nan 0.000 0.452 303 H N 0.157 119.309 119.070 0.136 0.000 2.462 303 H HA 0.032 4.588 4.556 0.000 0.000 0.292 303 H C 0.317 175.688 175.328 0.072 0.000 1.049 303 H CA 0.876 56.985 56.048 0.102 0.000 1.334 303 H CB -0.019 29.809 29.762 0.109 0.000 1.404 303 H HN 0.085 nan 8.280 nan 0.000 0.544 304 N N 0.750 119.546 118.700 0.161 0.000 2.586 304 N HA -0.143 4.597 4.740 0.000 0.000 0.282 304 N C 0.387 175.961 175.510 0.108 0.000 1.171 304 N CA 1.458 54.569 53.050 0.102 0.000 0.733 304 N CB -1.092 37.439 38.487 0.074 0.000 0.910 304 N HN 0.766 nan 8.380 nan 0.000 0.548 305 G N -0.120 108.736 108.800 0.094 0.000 2.339 305 G HA2 0.033 3.993 3.960 0.000 0.000 0.381 305 G HA3 0.033 3.993 3.960 0.000 0.000 0.381 305 G C -1.136 173.790 174.900 0.044 0.000 1.400 305 G CA -0.973 44.173 45.100 0.076 0.000 1.002 305 G HN 0.258 nan 8.290 nan 0.000 0.633 306 E N -0.760 119.435 120.200 -0.008 0.000 2.529 306 E HA 0.233 4.583 4.350 0.000 0.000 0.259 306 E C 0.170 176.668 176.600 -0.170 0.000 0.966 306 E CA 0.167 56.459 56.400 -0.180 0.000 0.937 306 E CB 1.202 30.660 29.700 -0.405 0.000 0.923 306 E HN 0.334 nan 8.360 nan 0.000 0.468 307 V N 4.740 124.520 119.914 -0.224 0.000 2.320 307 V HA 0.008 4.128 4.120 0.000 0.000 0.265 307 V C 0.159 176.135 176.094 -0.197 0.000 1.048 307 V CA -0.247 61.936 62.300 -0.195 0.000 0.865 307 V CB 0.067 31.823 31.823 -0.112 0.000 1.043 307 V HN 0.798 nan 8.190 nan 0.000 0.474 308 W N 2.628 123.865 121.300 -0.106 0.000 2.523 308 W HA 0.107 4.767 4.660 0.000 0.000 0.278 308 W C 1.349 177.844 176.519 -0.038 0.000 1.236 308 W CA 0.617 57.929 57.345 -0.055 0.000 1.306 308 W CB 0.389 29.820 29.460 -0.048 0.000 1.101 308 W HN 0.548 nan 8.180 nan 0.000 0.577 309 S N -0.004 115.791 115.700 0.159 0.000 2.614 309 S HA 0.609 5.079 4.470 0.000 0.000 0.288 309 S C -1.392 173.238 174.600 0.050 0.000 1.137 309 S CA -0.726 57.538 58.200 0.107 0.000 0.992 309 S CB 1.069 64.333 63.200 0.106 0.000 1.026 309 S HN -0.247 nan 8.310 nan 0.000 0.486 310 V N 4.484 124.421 119.914 0.039 0.000 2.483 310 V HA 0.805 4.925 4.120 0.000 0.000 0.297 310 V C -0.199 175.891 176.094 -0.006 0.000 1.027 310 V CA -0.339 61.950 62.300 -0.017 0.000 0.855 310 V CB 1.644 33.438 31.823 -0.049 0.000 0.995 310 V HN 1.032 nan 8.190 nan 0.000 0.424 311 S N 3.833 119.500 115.700 -0.055 0.000 2.595 311 S HA 0.799 5.269 4.470 0.000 0.000 0.281 311 S C -1.545 173.011 174.600 -0.073 0.000 1.117 311 S CA -0.755 57.465 58.200 0.033 0.000 0.873 311 S CB 1.794 65.068 63.200 0.123 0.000 1.108 311 S HN 0.492 nan 8.310 nan 0.000 0.477 312 W N 1.104 122.504 121.300 0.167 0.000 2.647 312 W HA 0.555 5.215 4.660 0.000 0.000 0.353 312 W C 0.701 177.308 176.519 0.147 0.000 1.080 312 W CA -0.409 57.036 57.345 0.167 0.000 1.208 312 W CB 1.016 30.580 29.460 0.174 0.000 1.396 312 W HN 0.774 nan 8.180 nan 0.000 0.573 313 N N 0.872 119.862 118.700 0.483 0.000 2.235 313 N HA -0.065 4.675 4.740 0.000 0.000 0.231 313 N C 0.805 176.452 175.510 0.228 0.000 1.330 313 N CA 0.061 53.287 53.050 0.294 0.000 0.898 313 N CB 0.485 39.150 38.487 0.297 0.000 1.151 313 N HN 0.512 nan 8.380 nan 0.000 0.472 314 L N 0.281 121.578 121.223 0.123 0.000 2.109 314 L HA 0.061 4.401 4.340 0.000 0.000 0.207 314 L C 1.787 178.697 176.870 0.067 0.000 1.086 314 L CA 2.247 57.121 54.840 0.058 0.000 0.760 314 L CB -1.456 40.588 42.059 -0.025 0.000 0.910 314 L HN 0.772 nan 8.230 nan 0.000 0.437 315 T N -3.590 111.013 114.554 0.082 0.000 3.107 315 T HA 0.349 4.699 4.350 0.000 0.000 0.249 315 T C 1.380 176.130 174.700 0.084 0.000 1.096 315 T CA 0.167 62.308 62.100 0.069 0.000 1.012 315 T CB -0.653 68.254 68.868 0.064 0.000 0.977 315 T HN 0.825 nan 8.240 nan 0.000 0.527 316 G N 0.638 109.530 108.800 0.153 0.000 2.273 316 G HA2 -0.276 3.684 3.960 0.000 0.000 0.280 316 G HA3 -0.276 3.684 3.960 0.000 0.000 0.280 316 G C 0.565 175.614 174.900 0.249 0.000 1.047 316 G CA 0.591 45.786 45.100 0.159 0.000 0.869 316 G HN 0.527 nan 8.290 nan 0.000 0.502 317 T N -0.575 114.155 114.554 0.293 0.000 3.040 317 T HA 0.377 4.727 4.350 0.000 0.000 0.252 317 T C 1.093 176.006 174.700 0.355 0.000 1.064 317 T CA 0.861 63.116 62.100 0.259 0.000 1.110 317 T CB 0.222 69.183 68.868 0.155 0.000 0.921 317 T HN 0.433 nan 8.240 nan 0.000 0.480 318 I N 1.762 122.572 120.570 0.400 0.000 2.509 318 I HA 0.509 4.679 4.170 0.000 0.000 0.293 318 I C -1.315 174.994 176.117 0.320 0.000 1.020 318 I CA -1.193 60.311 61.300 0.338 0.000 1.088 318 I CB 2.319 40.441 38.000 0.203 0.000 1.267 318 I HN -0.006 nan 8.210 nan 0.000 0.430 319 L N 5.771 127.087 121.223 0.155 0.000 2.334 319 L HA 0.693 5.033 4.340 0.000 0.000 0.276 319 L C -0.217 176.671 176.870 0.029 0.000 1.014 319 L CA 0.077 54.734 54.840 -0.304 0.000 0.815 319 L CB 1.950 43.535 42.059 -0.791 0.000 1.268 319 L HN 0.704 nan 8.230 nan 0.000 0.428 320 S N 2.044 117.705 115.700 -0.065 0.000 2.513 320 S HA 0.930 5.400 4.470 0.000 0.000 0.299 320 S C -0.772 173.896 174.600 0.114 0.000 1.087 320 S CA -0.155 58.102 58.200 0.094 0.000 1.012 320 S CB 1.488 64.726 63.200 0.063 0.000 1.044 320 S HN 0.957 nan 8.310 nan 0.000 0.485 321 S N 1.261 117.122 115.700 0.267 0.000 2.538 321 S HA 0.906 5.376 4.470 0.000 0.000 0.288 321 S C -0.607 174.107 174.600 0.189 0.000 1.108 321 S CA -0.823 57.532 58.200 0.258 0.000 0.971 321 S CB 1.365 64.863 63.200 0.498 0.000 1.041 321 S HN 1.646 nan 8.310 nan 0.000 0.483 322 A N 1.460 124.255 122.820 -0.042 0.000 2.435 322 A HA 1.039 5.359 4.320 0.000 0.000 0.304 322 A C 0.122 177.551 177.584 -0.257 0.000 1.064 322 A CA -0.386 51.591 52.037 -0.099 0.000 0.727 322 A CB 1.501 20.509 19.000 0.013 0.000 1.284 322 A HN 1.722 nan 8.150 nan 0.000 0.415 323 G N -0.556 108.114 108.800 -0.216 0.000 2.731 323 G HA2 0.478 4.438 3.960 0.000 0.000 0.309 323 G HA3 0.478 4.438 3.960 0.000 0.000 0.309 323 G C -0.444 174.533 174.900 0.127 0.000 1.273 323 G CA 0.012 45.090 45.100 -0.036 0.000 0.798 323 G HN 0.404 nan 8.290 nan 0.000 0.509 324 D N 0.859 121.377 120.400 0.196 0.000 2.104 324 D HA -0.134 4.506 4.640 0.000 0.000 0.194 324 D C 1.962 178.330 176.300 0.114 0.000 0.994 324 D CA 1.721 55.821 54.000 0.166 0.000 0.830 324 D CB -0.176 40.724 40.800 0.168 0.000 0.959 324 D HN 0.585 nan 8.370 nan 0.000 0.452 325 D N 0.613 121.099 120.400 0.143 0.000 2.417 325 D HA -0.094 4.546 4.640 0.000 0.000 0.225 325 D C 1.335 177.695 176.300 0.100 0.000 0.983 325 D CA 1.139 55.215 54.000 0.128 0.000 0.949 325 D CB -0.752 40.152 40.800 0.172 0.000 0.879 325 D HN 0.291 nan 8.370 nan 0.000 0.520 326 G N 0.272 109.124 108.800 0.086 0.000 2.249 326 G HA2 -0.318 3.642 3.960 0.000 0.000 0.273 326 G HA3 -0.318 3.642 3.960 0.000 0.000 0.273 326 G C -0.056 174.879 174.900 0.059 0.000 1.036 326 G CA 0.538 45.666 45.100 0.047 0.000 0.824 326 G HN 0.539 nan 8.290 nan 0.000 0.504 327 K N -1.244 119.227 120.400 0.119 0.000 2.435 327 K HA 0.708 5.028 4.320 0.000 0.000 0.251 327 K C -0.627 176.093 176.600 0.201 0.000 0.954 327 K CA -1.004 55.358 56.287 0.125 0.000 0.820 327 K CB 2.986 35.552 32.500 0.110 0.000 1.292 327 K HN 0.045 nan 8.250 nan 0.000 0.436 328 V N 2.422 122.409 119.914 0.122 0.000 2.487 328 V HA 0.453 4.573 4.120 0.000 0.000 0.298 328 V C -0.523 175.599 176.094 0.046 0.000 1.028 328 V CA -0.867 61.508 62.300 0.125 0.000 0.860 328 V CB 1.501 33.357 31.823 0.055 0.000 0.991 328 V HN 0.653 nan 8.190 nan 0.000 0.427 329 R N 4.266 124.801 120.500 0.058 0.000 2.664 329 R HA 0.798 5.138 4.340 0.000 0.000 0.286 329 R C -1.319 174.794 176.300 -0.313 0.000 0.967 329 R CA -0.766 55.179 56.100 -0.257 0.000 0.933 329 R CB 2.125 32.120 30.300 -0.510 0.000 1.146 329 R HN 0.548 nan 8.270 nan 0.000 0.468 330 L N 1.896 122.818 121.223 -0.502 0.000 2.346 330 L HA 0.566 4.906 4.340 0.000 0.000 0.276 330 L C -1.285 175.314 176.870 -0.452 0.000 1.006 330 L CA -0.759 53.910 54.840 -0.284 0.000 0.817 330 L CB 1.321 43.311 42.059 -0.116 0.000 1.272 330 L HN 0.502 nan 8.230 nan 0.000 0.421 331 W N 2.396 123.709 121.300 0.022 0.000 2.785 331 W HA 0.611 5.271 4.660 0.000 0.000 0.333 331 W C -0.293 176.351 176.519 0.208 0.000 1.062 331 W CA -0.659 56.748 57.345 0.104 0.000 1.233 331 W CB 1.370 30.919 29.460 0.148 0.000 1.413 331 W HN 0.187 nan 8.180 nan 0.000 0.489 332 K N 1.376 121.971 120.400 0.324 0.000 2.280 332 K HA 0.899 5.219 4.320 0.000 0.000 0.234 332 K C -0.534 175.940 176.600 -0.209 0.000 1.028 332 K CA -1.153 55.210 56.287 0.127 0.000 0.882 332 K CB 2.081 34.620 32.500 0.065 0.000 1.194 332 K HN 0.549 nan 8.250 nan 0.000 0.458 333 A N 0.771 123.305 122.820 -0.476 0.000 2.312 333 A HA 0.474 4.794 4.320 0.000 0.000 0.328 333 A C 0.103 177.536 177.584 -0.252 0.000 1.158 333 A CA -0.533 51.037 52.037 -0.777 0.000 0.821 333 A CB 0.655 19.085 19.000 -0.949 0.000 1.170 333 A HN 0.741 nan 8.150 nan 0.000 0.490 334 T N -1.176 113.290 114.554 -0.145 0.000 2.814 334 T HA 0.248 4.598 4.350 0.000 0.000 0.284 334 T C 0.898 175.645 174.700 0.078 0.000 0.998 334 T CA 0.101 62.207 62.100 0.009 0.000 0.935 334 T CB 0.087 68.987 68.868 0.053 0.000 1.167 334 T HN 0.503 nan 8.240 nan 0.000 0.545 335 Y N 1.041 121.333 120.300 -0.014 0.000 2.333 335 Y HA -0.050 4.500 4.550 -0.000 0.000 0.290 335 Y C 2.644 178.553 175.900 0.015 0.000 1.144 335 Y CA 1.624 59.728 58.100 0.007 0.000 1.228 335 Y CB -0.489 37.981 38.460 0.017 0.000 0.985 335 Y HN 0.743 nan 8.280 nan 0.000 0.542 336 S N -1.541 114.203 115.700 0.074 0.000 2.577 336 S HA 0.113 4.583 4.470 0.000 0.000 0.219 336 S C 0.764 175.354 174.600 -0.017 0.000 0.962 336 S CA 0.377 58.580 58.200 0.006 0.000 0.921 336 S CB -0.366 62.862 63.200 0.046 0.000 0.789 336 S HN 0.529 nan 8.310 nan 0.000 0.497 337 N N 0.930 119.612 118.700 -0.031 0.000 2.800 337 N HA -0.188 4.552 4.740 0.000 0.000 0.250 337 N C -0.405 175.135 175.510 0.050 0.000 1.078 337 N CA 1.264 54.289 53.050 -0.041 0.000 0.804 337 N CB -1.397 37.051 38.487 -0.065 0.000 1.135 337 N HN 0.904 nan 8.380 nan 0.000 0.565 338 E N -0.572 119.667 120.200 0.066 0.000 2.283 338 E HA 0.483 4.833 4.350 0.000 0.000 0.271 338 E C -0.691 176.036 176.600 0.212 0.000 1.031 338 E CA -0.443 56.068 56.400 0.185 0.000 0.868 338 E CB 0.403 30.183 29.700 0.134 0.000 1.094 338 E HN 0.100 nan 8.360 nan 0.000 0.401 339 F N 2.475 122.534 119.950 0.182 0.000 2.404 339 F HA 0.434 4.961 4.527 0.000 0.000 0.339 339 F C 0.377 176.363 175.800 0.311 0.000 1.105 339 F CA -0.539 57.608 58.000 0.245 0.000 1.087 339 F CB 1.498 40.623 39.000 0.208 0.000 1.143 339 F HN 0.328 nan 8.300 nan 0.000 0.491 340 K N 1.689 122.320 120.400 0.386 0.000 2.208 340 K HA 0.592 4.912 4.320 0.000 0.000 0.247 340 K C -0.723 176.048 176.600 0.285 0.000 0.953 340 K CA -0.500 55.961 56.287 0.290 0.000 0.837 340 K CB 1.683 34.264 32.500 0.135 0.000 1.131 340 K HN 0.789 nan 8.250 nan 0.000 0.431 344 V N 1.825 121.639 119.914 -0.168 0.000 2.447 344 V HA 0.512 4.632 4.120 0.000 0.000 0.292 344 V C -0.945 175.099 176.094 -0.084 0.000 1.021 344 V CA -0.449 61.759 62.300 -0.152 0.000 0.850 344 V CB 1.063 32.788 31.823 -0.163 0.000 1.005 344 V HN 0.841 nan 8.190 nan 0.000 0.426 345 I N 3.538 124.073 120.570 -0.058 0.000 2.353 345 I HA 0.509 4.679 4.170 0.000 0.000 0.293 345 I C 0.488 176.597 176.117 -0.014 0.000 0.992 345 I CA 0.164 61.447 61.300 -0.030 0.000 1.268 345 I CB 1.857 39.847 38.000 -0.017 0.000 1.387 345 I HN 0.585 nan 8.210 nan 0.000 0.478 346 T N 4.409 118.954 114.554 -0.014 0.000 2.807 346 T HA 0.641 4.991 4.350 0.000 0.000 0.279 346 T C 0.515 175.209 174.700 -0.010 0.000 0.993 346 T CA -0.465 61.632 62.100 -0.006 0.000 0.970 346 T CB 1.259 70.122 68.868 -0.009 0.000 0.950 346 T HN 0.680 nan 8.240 nan 0.000 0.441 347 A N 4.112 126.927 122.820 -0.008 0.000 2.345 347 A HA 0.309 4.629 4.320 0.000 0.000 0.225 347 A C 0.906 178.478 177.584 -0.020 0.000 1.243 347 A CA -0.092 51.932 52.037 -0.022 0.000 0.875 347 A CB -0.091 18.889 19.000 -0.032 0.000 0.929 347 A HN 0.778 nan 8.150 nan 0.000 0.502 348 Q N 0.878 120.672 119.800 -0.010 0.000 2.286 348 Q HA 0.255 4.595 4.340 0.000 0.000 0.257 348 Q C -0.180 175.813 176.000 -0.011 0.000 0.941 348 Q CA -0.106 55.692 55.803 -0.008 0.000 0.912 348 Q CB 0.706 29.444 28.738 -0.000 0.000 1.192 348 Q HN 0.653 nan 8.270 nan 0.000 0.410 349 Q N 0.000 119.792 119.800 -0.013 0.000 2.315 349 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 349 Q CA 0.000 55.795 55.803 -0.012 0.000 1.022 349 Q CB 0.000 28.730 28.738 -0.014 0.000 1.108 349 Q HN 0.000 nan 8.270 nan 0.000 0.481