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 2oi2_1_A DATA FIRST_RESID 4 DATA SEQUENCE KVGVGQAHSK IILIGEHAVV YGYPAISLPL LEVEVTCKVV PAESPWRLYE DATA SEQUENCE EDTLSMAVYA SLEYLNITEA CIRCEIDXXX XEKRGMGSSA AISIAAIRAV DATA SEQUENCE FDYYQADLPH DVLEILVNRA EMIAHMNPSG LDAKTCLSDQ PIRFIKNVGF DATA SEQUENCE TELEMDLSAY LVIADTGVYG HTREAIQVVQ NKGKDALPFL HALGELTQQA DATA SEQUENCE EIAISQKDAE GLGQILSQAH LHLKEIGVSS LEADSLVETA LSHGALGAKM DATA SEQUENCE SGGGLGGCII ALVTNLTHAQ ELAERLEEKG AVQTWIESL 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.635 176.600 0.058 0.000 0.988 4 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 4 K CB 0.000 32.437 32.500 -0.106 0.000 1.064 5 V N 1.111 121.069 119.914 0.073 0.000 2.760 5 V HA 0.883 5.003 4.120 -0.000 0.000 0.309 5 V C 0.678 176.860 176.094 0.146 0.000 1.077 5 V CA -0.586 61.794 62.300 0.133 0.000 0.910 5 V CB 2.249 34.107 31.823 0.058 0.000 1.008 5 V HN 1.398 nan 8.190 nan 0.000 0.424 6 G N 2.397 111.328 108.800 0.217 0.000 2.367 6 G HA2 0.637 4.597 3.960 -0.000 0.000 0.314 6 G HA3 0.637 4.597 3.960 -0.000 0.000 0.314 6 G C -1.178 173.757 174.900 0.058 0.000 1.130 6 G CA -0.396 44.797 45.100 0.155 0.000 0.864 6 G HN 0.573 nan 8.290 nan 0.000 0.486 7 V N 0.594 120.535 119.914 0.045 0.000 2.841 7 V HA 0.918 5.038 4.120 -0.000 0.000 0.310 7 V C 0.419 176.524 176.094 0.018 0.000 1.090 7 V CA -0.282 62.030 62.300 0.021 0.000 0.930 7 V CB 2.150 33.982 31.823 0.015 0.000 1.014 7 V HN 1.159 nan 8.190 nan 0.000 0.425 8 G N 2.270 111.072 108.800 0.002 0.000 2.659 8 G HA2 0.693 4.653 3.960 -0.000 0.000 0.296 8 G HA3 0.693 4.653 3.960 -0.000 0.000 0.296 8 G C -1.766 173.121 174.900 -0.021 0.000 1.369 8 G CA -0.456 44.640 45.100 -0.008 0.000 0.937 8 G HN 0.636 nan 8.290 nan 0.000 0.485 9 Q N 0.084 119.867 119.800 -0.030 0.000 2.271 9 Q HA 0.656 4.996 4.340 -0.000 0.000 0.268 9 Q C -1.173 174.796 176.000 -0.051 0.000 1.021 9 Q CA -0.809 54.974 55.803 -0.033 0.000 0.802 9 Q CB 2.159 30.886 28.738 -0.017 0.000 1.282 9 Q HN 0.963 nan 8.270 nan 0.000 0.431 10 A N 2.315 125.093 122.820 -0.069 0.000 2.356 10 A HA 0.734 5.053 4.320 -0.000 0.000 0.323 10 A C -1.224 176.312 177.584 -0.079 0.000 1.119 10 A CA -0.614 51.352 52.037 -0.119 0.000 0.790 10 A CB 0.697 19.602 19.000 -0.158 0.000 1.273 10 A HN 0.935 nan 8.150 nan 0.000 0.452 11 H N -0.217 118.813 119.070 -0.067 0.000 2.517 11 H HA 0.818 5.374 4.556 -0.000 0.000 0.346 11 H C 0.342 175.614 175.328 -0.093 0.000 1.222 11 H CA -0.065 55.932 56.048 -0.084 0.000 1.314 11 H CB 0.925 30.645 29.762 -0.071 0.000 1.609 11 H HN 0.523 nan 8.280 nan 0.000 0.571 12 S N -0.153 115.650 115.700 0.172 0.000 2.721 12 S HA 0.618 5.088 4.470 -0.000 0.000 0.296 12 S C -0.810 173.865 174.600 0.125 0.000 1.093 12 S CA -0.635 57.605 58.200 0.066 0.000 0.959 12 S CB 0.389 63.563 63.200 -0.042 0.000 1.301 12 S HN 1.000 nan 8.310 nan 0.000 0.550 13 K N 0.043 120.454 120.400 0.019 0.000 2.556 13 K HA 0.576 4.896 4.320 -0.000 0.000 0.289 13 K C -2.124 174.470 176.600 -0.009 0.000 1.040 13 K CA -0.604 55.690 56.287 0.012 0.000 0.894 13 K CB 0.556 33.061 32.500 0.009 0.000 1.547 13 K HN 0.596 nan 8.250 nan 0.000 0.417 14 I N 0.916 121.486 120.570 0.002 0.000 2.656 14 I HA 0.451 4.621 4.170 -0.000 0.000 0.292 14 I C -1.285 174.838 176.117 0.010 0.000 1.144 14 I CA -0.898 60.409 61.300 0.011 0.000 1.038 14 I CB 1.723 39.749 38.000 0.042 0.000 1.244 14 I HN 0.648 nan 8.210 nan 0.000 0.420 15 I N 7.730 128.306 120.570 0.010 0.000 2.325 15 I HA 0.156 4.326 4.170 -0.000 0.000 0.291 15 I C 0.738 176.878 176.117 0.039 0.000 1.019 15 I CA -0.384 60.925 61.300 0.015 0.000 1.302 15 I CB 1.363 39.369 38.000 0.010 0.000 1.401 15 I HN 0.647 nan 8.210 nan 0.000 0.485 16 L N 8.046 129.293 121.223 0.040 0.000 2.044 16 L HA 0.255 4.595 4.340 -0.000 0.000 0.205 16 L C 0.397 177.301 176.870 0.056 0.000 1.075 16 L CA 1.811 56.679 54.840 0.047 0.000 0.747 16 L CB 0.217 42.302 42.059 0.042 0.000 0.903 16 L HN 0.578 nan 8.230 nan 0.000 0.435 17 I N -2.400 118.204 120.570 0.056 0.000 2.714 17 I HA 0.412 4.582 4.170 -0.000 0.000 0.290 17 I C 0.032 176.187 176.117 0.062 0.000 1.663 17 I CA 0.180 61.517 61.300 0.061 0.000 1.011 17 I CB 1.555 39.584 38.000 0.049 0.000 1.462 17 I HN 0.151 nan 8.210 nan 0.000 0.476 18 G N 4.250 113.090 108.800 0.066 0.000 2.227 18 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.168 18 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.168 18 G C -0.265 174.702 174.900 0.112 0.000 1.006 18 G CA -0.193 44.954 45.100 0.079 0.000 0.684 18 G HN 0.628 nan 8.290 nan 0.000 0.489 19 E N 0.666 120.942 120.200 0.127 0.000 2.508 19 E HA 0.353 4.703 4.350 -0.000 0.000 0.266 19 E C 1.348 178.119 176.600 0.284 0.000 1.010 19 E CA 0.744 57.237 56.400 0.154 0.000 0.955 19 E CB 0.089 29.933 29.700 0.239 0.000 0.946 19 E HN 0.413 nan 8.360 nan 0.000 0.454 20 H N 0.327 119.512 119.070 0.191 0.000 5.124 20 H HA -0.368 4.188 4.556 -0.000 0.000 0.068 20 H C 1.541 177.101 175.328 0.386 0.000 0.548 20 H CA 1.983 58.204 56.048 0.288 0.000 1.054 20 H CB -1.347 28.622 29.762 0.344 0.000 0.498 20 H HN 0.586 nan 8.280 nan 0.000 0.739 21 A N 1.163 124.226 122.820 0.405 0.000 1.969 21 A HA -0.000 4.319 4.320 -0.000 0.000 0.218 21 A C 2.531 180.341 177.584 0.377 0.000 1.169 21 A CA 1.936 54.151 52.037 0.296 0.000 0.635 21 A CB -0.712 18.266 19.000 -0.037 0.000 0.810 21 A HN 0.320 nan 8.150 nan 0.000 0.445 22 V N -0.089 119.985 119.914 0.266 0.000 2.594 22 V HA -0.183 3.936 4.120 -0.000 0.000 0.253 22 V C 2.291 178.495 176.094 0.183 0.000 1.069 22 V CA 2.221 64.664 62.300 0.239 0.000 1.082 22 V CB -0.371 31.563 31.823 0.186 0.000 0.680 22 V HN 0.333 nan 8.190 nan 0.000 0.469 23 V N -0.548 119.441 119.914 0.125 0.000 2.720 23 V HA -0.195 3.925 4.120 -0.000 0.000 0.256 23 V C 1.587 177.470 176.094 -0.352 0.000 1.082 23 V CA 1.854 64.080 62.300 -0.123 0.000 1.101 23 V CB -0.805 30.906 31.823 -0.187 0.000 0.693 23 V HN 0.753 nan 8.190 nan 0.000 0.479 24 Y N -0.402 120.038 120.300 0.234 0.000 2.681 24 Y HA 0.527 5.076 4.550 -0.000 0.000 0.267 24 Y C 1.558 177.563 175.900 0.175 0.000 1.166 24 Y CA 0.255 58.500 58.100 0.242 0.000 1.209 24 Y CB 0.529 39.186 38.460 0.328 0.000 1.161 24 Y HN 0.205 nan 8.280 nan 0.000 0.534 25 G N -0.872 108.018 108.800 0.151 0.000 2.132 25 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.234 25 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.234 25 G C -0.375 174.433 174.900 -0.154 0.000 0.989 25 G CA -0.461 44.624 45.100 -0.026 0.000 0.676 25 G HN 0.316 nan 8.290 nan 0.000 0.522 26 Y N 0.440 120.797 120.300 0.095 0.000 2.376 26 Y HA 0.542 5.092 4.550 -0.000 0.000 0.325 26 Y C -1.647 174.294 175.900 0.069 0.000 1.199 26 Y CA -2.276 55.861 58.100 0.063 0.000 1.206 26 Y CB 1.156 39.643 38.460 0.046 0.000 1.229 26 Y HN -0.011 nan 8.280 nan 0.000 0.480 27 P HA 0.286 nan 4.420 nan 0.000 0.270 27 P C -1.353 176.049 177.300 0.170 0.000 1.223 27 P CA -0.126 63.062 63.100 0.146 0.000 0.785 27 P CB 0.682 32.440 31.700 0.096 0.000 0.923 28 A N 2.063 124.996 122.820 0.189 0.000 2.520 28 A HA 0.697 5.017 4.320 -0.000 0.000 0.298 28 A C -1.130 176.539 177.584 0.142 0.000 1.051 28 A CA -0.589 51.540 52.037 0.154 0.000 0.690 28 A CB 0.886 19.979 19.000 0.155 0.000 1.281 28 A HN 0.412 nan 8.150 nan 0.000 0.402 29 I N 2.288 122.914 120.570 0.093 0.000 2.378 29 I HA 0.533 4.703 4.170 -0.000 0.000 0.291 29 I C 0.245 176.394 176.117 0.052 0.000 0.992 29 I CA -0.246 61.103 61.300 0.081 0.000 1.154 29 I CB 2.131 40.171 38.000 0.066 0.000 1.315 29 I HN 0.753 nan 8.210 nan 0.000 0.448 30 S N 6.585 122.310 115.700 0.041 0.000 2.569 30 S HA 0.813 5.283 4.470 -0.000 0.000 0.280 30 S C -1.028 173.582 174.600 0.017 0.000 1.111 30 S CA -0.938 57.269 58.200 0.013 0.000 0.887 30 S CB 1.945 65.125 63.200 -0.032 0.000 1.095 30 S HN 0.422 nan 8.310 nan 0.000 0.476 31 L N 1.359 122.591 121.223 0.015 0.000 2.333 31 L HA 0.571 4.911 4.340 -0.000 0.000 0.280 31 L C -2.686 174.189 176.870 0.008 0.000 1.004 31 L CA -2.279 52.572 54.840 0.018 0.000 0.820 31 L CB 1.806 43.883 42.059 0.029 0.000 1.247 31 L HN 0.403 nan 8.230 nan 0.000 0.416 32 P HA 0.077 nan 4.420 nan 0.000 0.267 32 P C -0.622 176.628 177.300 -0.084 0.000 1.200 32 P CA 0.170 63.239 63.100 -0.053 0.000 0.772 32 P CB 0.521 32.148 31.700 -0.123 0.000 0.855 33 L N 3.792 124.948 121.223 -0.112 0.000 2.599 33 L HA 0.220 4.560 4.340 -0.000 0.000 0.241 33 L C 1.478 178.220 176.870 -0.214 0.000 1.207 33 L CA -0.266 54.511 54.840 -0.104 0.000 0.987 33 L CB -0.047 41.948 42.059 -0.107 0.000 1.318 33 L HN 0.403 nan 8.230 nan 0.000 0.458 34 L N 0.038 121.089 121.223 -0.287 0.000 2.081 34 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 34 L C 1.531 178.318 176.870 -0.138 0.000 1.080 34 L CA 1.561 56.212 54.840 -0.315 0.000 0.754 34 L CB -0.173 41.750 42.059 -0.226 0.000 0.893 34 L HN 0.569 nan 8.230 nan 0.000 0.433 35 E N -0.848 119.292 120.200 -0.099 0.000 2.489 35 E HA 0.042 4.392 4.350 -0.000 0.000 0.193 35 E C -0.006 176.355 176.600 -0.398 0.000 1.057 35 E CA 0.048 56.373 56.400 -0.126 0.000 0.866 35 E CB 0.297 30.064 29.700 0.112 0.000 0.916 35 E HN 0.116 nan 8.360 nan 0.000 0.500 36 V N 2.395 122.043 119.914 -0.443 0.000 2.288 36 V HA 0.197 4.316 4.120 -0.000 0.000 0.266 36 V C -0.091 175.881 176.094 -0.203 0.000 1.048 36 V CA -0.332 61.686 62.300 -0.470 0.000 0.842 36 V CB 0.589 32.095 31.823 -0.528 0.000 1.064 36 V HN 0.095 nan 8.190 nan 0.000 0.472 37 E N 3.098 123.206 120.200 -0.152 0.000 2.281 37 E HA 0.772 5.121 4.350 -0.000 0.000 0.262 37 E C -1.266 175.295 176.600 -0.065 0.000 0.933 37 E CA -0.843 55.514 56.400 -0.071 0.000 0.809 37 E CB 2.872 32.547 29.700 -0.041 0.000 1.242 37 E HN 0.349 nan 8.360 nan 0.000 0.418 38 V N 1.031 120.916 119.914 -0.049 0.000 2.769 38 V HA 0.522 4.641 4.120 -0.000 0.000 0.312 38 V C -0.556 175.518 176.094 -0.035 0.000 1.061 38 V CA -0.626 61.649 62.300 -0.042 0.000 0.931 38 V CB 2.203 33.999 31.823 -0.044 0.000 1.010 38 V HN 0.743 nan 8.190 nan 0.000 0.433 39 T N 1.919 116.457 114.554 -0.026 0.000 2.893 39 T HA 0.553 4.903 4.350 -0.000 0.000 0.293 39 T C -0.921 173.768 174.700 -0.019 0.000 1.027 39 T CA -0.374 61.713 62.100 -0.021 0.000 0.988 39 T CB 1.502 70.361 68.868 -0.015 0.000 1.043 39 T HN 0.703 nan 8.240 nan 0.000 0.461 40 C N 2.418 121.707 119.300 -0.019 0.000 2.626 40 C HA 0.661 5.121 4.460 -0.000 0.000 0.310 40 C C -0.137 174.841 174.990 -0.020 0.000 1.191 40 C CA -1.000 58.006 59.018 -0.021 0.000 1.517 40 C CB 1.448 29.172 27.740 -0.027 0.000 2.102 40 C HN 0.844 nan 8.230 nan 0.000 0.479 41 K N 1.547 121.932 120.400 -0.025 0.000 2.203 41 K HA 0.808 5.128 4.320 -0.000 0.000 0.251 41 K C -1.313 175.247 176.600 -0.066 0.000 0.944 41 K CA -0.518 55.752 56.287 -0.029 0.000 0.829 41 K CB 2.104 34.593 32.500 -0.018 0.000 1.125 41 K HN 0.401 nan 8.250 nan 0.000 0.430 42 V N 3.050 122.905 119.914 -0.099 0.000 2.540 42 V HA 0.448 4.568 4.120 -0.000 0.000 0.302 42 V C -0.475 175.455 176.094 -0.274 0.000 1.035 42 V CA -0.766 61.388 62.300 -0.243 0.000 0.873 42 V CB 1.698 33.298 31.823 -0.371 0.000 0.992 42 V HN 0.628 nan 8.190 nan 0.000 0.428 43 V N 3.139 122.877 119.914 -0.293 0.000 3.130 43 V HA 0.777 4.897 4.120 -0.000 0.000 0.310 43 V C -2.973 173.007 176.094 -0.190 0.000 1.158 43 V CA -2.950 59.245 62.300 -0.174 0.000 1.029 43 V CB 2.140 33.929 31.823 -0.057 0.000 1.057 43 V HN 0.624 nan 8.190 nan 0.000 0.436 44 P HA 0.585 nan 4.420 nan 0.000 0.270 44 P C -0.684 176.622 177.300 0.009 0.000 1.223 44 P CA 0.364 63.480 63.100 0.027 0.000 0.785 44 P CB 0.850 32.601 31.700 0.085 0.000 0.923 45 A N 1.143 123.982 122.820 0.030 0.000 2.587 45 A HA 0.362 4.682 4.320 -0.000 0.000 0.293 45 A C 0.742 178.353 177.584 0.046 0.000 1.087 45 A CA -0.530 51.528 52.037 0.036 0.000 0.692 45 A CB 0.888 19.915 19.000 0.046 0.000 1.291 45 A HN 0.480 nan 8.150 nan 0.000 0.407 46 E N 0.691 120.915 120.200 0.040 0.000 1.998 46 E HA -0.047 4.303 4.350 -0.000 0.000 0.195 46 E C 1.020 177.647 176.600 0.045 0.000 0.994 46 E CA 1.517 57.940 56.400 0.039 0.000 0.835 46 E CB -0.533 29.186 29.700 0.031 0.000 0.786 46 E HN 0.776 nan 8.360 nan 0.000 0.467 47 S N 2.159 117.886 115.700 0.044 0.000 2.600 47 S HA 0.254 4.724 4.470 -0.000 0.000 0.265 47 S C -2.412 172.227 174.600 0.063 0.000 1.325 47 S CA -1.398 56.831 58.200 0.047 0.000 1.002 47 S CB 0.635 63.859 63.200 0.040 0.000 0.921 47 S HN -0.153 nan 8.310 nan 0.000 0.554 48 P HA 0.178 nan 4.420 nan 0.000 0.272 48 P C -0.945 176.421 177.300 0.110 0.000 1.240 48 P CA -0.544 62.619 63.100 0.104 0.000 0.791 48 P CB 0.325 32.080 31.700 0.092 0.000 0.978 49 W N 3.141 124.427 121.300 -0.023 0.000 2.238 49 W HA 0.234 4.894 4.660 0.000 0.000 0.321 49 W C -0.112 176.344 176.519 -0.105 0.000 1.293 49 W CA 0.127 57.429 57.345 -0.073 0.000 1.204 49 W CB 0.482 29.905 29.460 -0.061 0.000 1.167 49 W HN 0.209 nan 8.180 nan 0.000 0.553 50 R N 4.211 124.002 120.500 -1.183 0.000 2.939 50 R HA 0.529 4.869 4.340 -0.000 0.000 0.254 50 R C -1.574 173.546 176.300 -1.966 0.000 1.123 50 R CA -1.438 53.952 56.100 -1.183 0.000 1.020 50 R CB 1.189 31.054 30.300 -0.725 0.000 1.206 50 R HN 0.487 nan 8.270 nan 0.000 0.491 51 L N 2.028 122.607 121.223 -1.073 0.000 2.295 51 L HA 0.339 4.679 4.340 -0.000 0.000 0.281 51 L C -0.349 176.335 176.870 -0.310 0.000 1.018 51 L CA 0.105 54.518 54.840 -0.711 0.000 0.841 51 L CB 0.353 42.256 42.059 -0.259 0.000 1.218 51 L HN 0.647 nan 8.230 nan 0.000 0.424 52 Y N 2.025 122.173 120.300 -0.254 0.000 2.522 52 Y HA 0.314 4.864 4.550 -0.000 0.000 0.277 52 Y C 0.708 176.554 175.900 -0.089 0.000 1.104 52 Y CA -0.485 57.521 58.100 -0.156 0.000 1.260 52 Y CB 1.084 39.453 38.460 -0.151 0.000 1.151 52 Y HN 0.493 nan 8.280 nan 0.000 0.539 53 E N -0.081 120.166 120.200 0.078 0.000 2.410 53 E HA 0.157 4.507 4.350 -0.000 0.000 0.269 53 E C -0.664 175.971 176.600 0.059 0.000 0.937 53 E CA -0.548 55.890 56.400 0.063 0.000 0.793 53 E CB 1.550 31.292 29.700 0.070 0.000 1.314 53 E HN 0.105 nan 8.360 nan 0.000 0.447 54 E N 1.650 121.885 120.200 0.058 0.000 2.311 54 E HA 0.010 4.360 4.350 -0.000 0.000 0.198 54 E C -0.734 175.923 176.600 0.095 0.000 1.115 54 E CA -0.037 56.411 56.400 0.080 0.000 1.140 54 E CB -0.085 29.667 29.700 0.086 0.000 1.204 54 E HN 0.345 nan 8.360 nan 0.000 0.446 55 D N 0.385 120.840 120.400 0.092 0.000 2.264 55 D HA -0.041 4.599 4.640 -0.000 0.000 0.249 55 D C 1.279 177.636 176.300 0.094 0.000 1.070 55 D CA -0.155 53.901 54.000 0.093 0.000 0.912 55 D CB 1.631 42.484 40.800 0.088 0.000 1.193 55 D HN -0.058 nan 8.370 nan 0.000 0.427 56 T N 0.228 114.829 114.554 0.079 0.000 2.869 56 T HA -0.254 4.096 4.350 -0.000 0.000 0.270 56 T C 1.749 176.484 174.700 0.059 0.000 1.082 56 T CA 0.827 62.963 62.100 0.060 0.000 1.123 56 T CB -0.254 68.633 68.868 0.033 0.000 0.856 56 T HN 0.341 nan 8.240 nan 0.000 0.499 57 L N 1.727 122.992 121.223 0.071 0.000 1.993 57 L HA 0.080 4.420 4.340 -0.000 0.000 0.206 57 L C 2.728 179.656 176.870 0.096 0.000 1.074 57 L CA 2.063 56.941 54.840 0.064 0.000 0.746 57 L CB -0.978 41.121 42.059 0.067 0.000 0.896 57 L HN 0.269 nan 8.230 nan 0.000 0.435 58 S N -0.313 115.491 115.700 0.173 0.000 2.387 58 S HA -0.215 4.255 4.470 -0.000 0.000 0.230 58 S C 1.907 176.677 174.600 0.284 0.000 1.035 58 S CA 1.722 60.123 58.200 0.336 0.000 1.014 58 S CB -0.433 62.968 63.200 0.335 0.000 0.836 58 S HN 0.369 nan 8.310 nan 0.000 0.466 59 M N 1.224 120.936 119.600 0.188 0.000 2.254 59 M HA 0.139 4.619 4.480 -0.000 0.000 0.265 59 M C 2.460 178.845 176.300 0.142 0.000 1.066 59 M CA 1.045 56.453 55.300 0.179 0.000 1.123 59 M CB -1.758 30.915 32.600 0.121 0.000 1.388 59 M HN 0.396 nan 8.290 nan 0.000 0.425 60 A N -0.454 122.406 122.820 0.068 0.000 1.930 60 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 60 A C 2.471 180.039 177.584 -0.027 0.000 1.175 60 A CA 1.378 53.425 52.037 0.016 0.000 0.627 60 A CB -0.866 18.127 19.000 -0.013 0.000 0.815 60 A HN 0.257 nan 8.150 nan 0.000 0.443 61 V N -1.255 118.595 119.914 -0.106 0.000 2.237 61 V HA -0.296 3.824 4.120 -0.000 0.000 0.245 61 V C 2.317 178.224 176.094 -0.311 0.000 1.046 61 V CA 2.275 64.370 62.300 -0.342 0.000 1.007 61 V CB -0.971 30.381 31.823 -0.786 0.000 0.638 61 V HN 0.723 nan 8.190 nan 0.000 0.445 62 Y N 1.438 121.565 120.300 -0.289 0.000 2.081 62 Y HA -0.327 4.223 4.550 -0.000 0.000 0.280 62 Y C 2.366 178.252 175.900 -0.024 0.000 1.163 62 Y CA 2.022 60.073 58.100 -0.081 0.000 1.135 62 Y CB -0.749 37.788 38.460 0.129 0.000 0.970 62 Y HN 0.165 nan 8.280 nan 0.000 0.498 63 A N -1.075 121.747 122.820 0.003 0.000 2.024 63 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 63 A C 2.394 179.958 177.584 -0.034 0.000 1.164 63 A CA 2.003 54.017 52.037 -0.038 0.000 0.643 63 A CB -1.003 18.038 19.000 0.067 0.000 0.806 63 A HN 0.523 nan 8.150 nan 0.000 0.451 64 S N -0.477 115.210 115.700 -0.022 0.000 2.377 64 S HA 0.041 4.511 4.470 -0.000 0.000 0.223 64 S C 1.798 176.349 174.600 -0.081 0.000 1.030 64 S CA 1.038 59.285 58.200 0.077 0.000 0.970 64 S CB -0.330 62.938 63.200 0.113 0.000 0.830 64 S HN 0.530 nan 8.310 nan 0.000 0.473 65 L N 1.412 122.513 121.223 -0.204 0.000 2.056 65 L HA -0.106 4.233 4.340 -0.000 0.000 0.207 65 L C 2.681 179.407 176.870 -0.240 0.000 1.078 65 L CA 1.390 56.077 54.840 -0.254 0.000 0.749 65 L CB -0.542 41.368 42.059 -0.249 0.000 0.901 65 L HN 0.413 nan 8.230 nan 0.000 0.433 66 E N -0.103 119.908 120.200 -0.315 0.000 2.085 66 E HA -0.309 4.040 4.350 -0.000 0.000 0.194 66 E C 2.220 178.738 176.600 -0.136 0.000 0.994 66 E CA 1.595 57.822 56.400 -0.289 0.000 0.801 66 E CB -0.259 29.192 29.700 -0.415 0.000 0.743 66 E HN 0.440 nan 8.360 nan 0.000 0.453 67 Y N 1.139 121.341 120.300 -0.164 0.000 2.070 67 Y HA -0.196 4.353 4.550 -0.000 0.000 0.280 67 Y C 2.062 177.887 175.900 -0.125 0.000 1.148 67 Y CA 2.006 60.058 58.100 -0.081 0.000 1.125 67 Y CB -0.241 38.243 38.460 0.041 0.000 0.975 67 Y HN 0.035 nan 8.280 nan 0.000 0.492 68 L N 0.309 121.515 121.223 -0.029 0.000 2.353 68 L HA -0.201 4.138 4.340 -0.000 0.000 0.220 68 L C 0.684 177.405 176.870 -0.249 0.000 1.133 68 L CA 1.259 55.972 54.840 -0.210 0.000 0.798 68 L CB -0.601 41.213 42.059 -0.409 0.000 0.922 68 L HN 0.423 nan 8.230 nan 0.000 0.445 69 N N 0.640 119.208 118.700 -0.220 0.000 2.791 69 N HA -0.171 4.569 4.740 -0.000 0.000 0.250 69 N C -0.907 174.495 175.510 -0.181 0.000 1.082 69 N CA 0.427 53.365 53.050 -0.186 0.000 0.680 69 N CB -1.171 37.213 38.487 -0.172 0.000 0.918 69 N HN 0.278 nan 8.380 nan 0.000 0.555 70 I N 0.558 121.013 120.570 -0.192 0.000 2.478 70 I HA 0.227 4.397 4.170 -0.000 0.000 0.287 70 I C 1.160 177.222 176.117 -0.090 0.000 1.042 70 I CA -0.549 60.649 61.300 -0.170 0.000 1.067 70 I CB 1.852 39.678 38.000 -0.289 0.000 1.233 70 I HN 0.063 nan 8.210 nan 0.000 0.431 71 T N 1.980 116.515 114.554 -0.032 0.000 3.042 71 T HA 0.127 4.477 4.350 -0.000 0.000 0.245 71 T C 0.526 175.268 174.700 0.070 0.000 1.029 71 T CA 0.304 62.420 62.100 0.028 0.000 1.120 71 T CB 0.163 69.049 68.868 0.029 0.000 0.917 71 T HN 0.351 nan 8.240 nan 0.000 0.467 72 E N 2.317 122.548 120.200 0.052 0.000 2.079 72 E HA 0.571 4.920 4.350 -0.000 0.000 0.252 72 E C -0.909 175.754 176.600 0.104 0.000 0.992 72 E CA -0.328 56.121 56.400 0.082 0.000 0.829 72 E CB 0.679 30.417 29.700 0.063 0.000 1.158 72 E HN 0.354 nan 8.360 nan 0.000 0.435 73 A N 2.314 125.221 122.820 0.145 0.000 2.412 73 A HA 0.247 4.567 4.320 -0.000 0.000 0.334 73 A C 0.220 177.915 177.584 0.185 0.000 1.419 73 A CA -0.623 51.523 52.037 0.181 0.000 0.930 73 A CB 0.088 19.171 19.000 0.139 0.000 1.149 73 A HN 0.581 nan 8.150 nan 0.000 0.515 74 C N 4.399 123.794 119.300 0.159 0.000 2.896 74 C HA 0.447 4.907 4.460 -0.000 0.000 0.499 74 C C 0.503 175.542 174.990 0.081 0.000 1.022 74 C CA -0.053 59.037 59.018 0.121 0.000 1.127 74 C CB -2.901 24.902 27.740 0.104 0.000 1.452 74 C HN 0.659 nan 8.230 nan 0.000 0.580 75 I N -1.868 118.741 120.570 0.066 0.000 3.102 75 I HA 0.940 5.110 4.170 -0.000 0.000 0.310 75 I C -0.446 175.690 176.117 0.032 0.000 1.246 75 I CA -1.007 60.248 61.300 -0.074 0.000 0.979 75 I CB 1.813 39.616 38.000 -0.328 0.000 1.267 75 I HN 0.171 nan 8.210 nan 0.000 0.451 76 R N 1.565 122.038 120.500 -0.044 0.000 2.686 76 R HA 0.807 5.146 4.340 -0.000 0.000 0.286 76 R C -1.349 174.918 176.300 -0.055 0.000 0.969 76 R CA -0.513 55.618 56.100 0.052 0.000 0.898 76 R CB 1.040 31.366 30.300 0.044 0.000 1.183 76 R HN 0.934 nan 8.270 nan 0.000 0.456 77 C N 2.975 122.273 119.300 -0.003 0.000 2.534 77 C HA 0.552 5.012 4.460 -0.000 0.000 0.309 77 C C -0.492 174.500 174.990 0.002 0.000 1.072 77 C CA -0.342 58.641 59.018 -0.058 0.000 1.441 77 C CB -0.841 26.824 27.740 -0.124 0.000 1.906 77 C HN 0.982 nan 8.230 nan 0.000 0.429 78 E N 2.568 122.765 120.200 -0.006 0.000 2.267 78 E HA 0.512 4.862 4.350 -0.000 0.000 0.258 78 E C -0.733 175.866 176.600 -0.002 0.000 1.074 78 E CA -0.625 55.779 56.400 0.008 0.000 0.915 78 E CB 1.816 31.520 29.700 0.006 0.000 1.186 78 E HN 0.702 nan 8.360 nan 0.000 0.439 79 I N 0.870 121.441 120.570 0.001 0.000 2.378 79 I HA 0.415 4.585 4.170 -0.000 0.000 0.291 79 I C -0.330 175.784 176.117 -0.004 0.000 0.992 79 I CA 0.626 61.925 61.300 -0.002 0.000 1.154 79 I CB 0.037 38.038 38.000 0.003 0.000 1.315 79 I HN 0.863 nan 8.210 nan 0.000 0.448 86 K N -0.143 120.231 120.400 -0.043 0.000 3.974 86 K HA 0.113 4.433 4.320 -0.000 0.000 0.280 86 K C 1.695 178.280 176.600 -0.025 0.000 0.949 86 K CA 2.263 58.527 56.287 -0.038 0.000 0.817 86 K CB -3.360 29.067 32.500 -0.121 0.000 1.535 86 K HN 2.221 nan 8.250 nan 0.000 0.444 87 R N -0.224 120.278 120.500 0.003 0.000 2.401 87 R HA -0.174 4.166 4.340 -0.000 0.000 0.210 87 R C 3.220 179.546 176.300 0.042 0.000 1.054 87 R CA 3.440 59.555 56.100 0.025 0.000 0.789 87 R CB -1.816 28.506 30.300 0.038 0.000 0.869 87 R HN 2.216 nan 8.270 nan 0.000 0.406 88 G N -0.347 108.490 108.800 0.062 0.000 2.653 88 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.212 88 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.212 88 G C 1.501 176.407 174.900 0.010 0.000 1.138 88 G CA 0.988 46.128 45.100 0.067 0.000 0.782 88 G HN 0.608 nan 8.290 nan 0.000 0.535 89 M N 0.798 120.393 119.600 -0.008 0.000 2.561 89 M HA 0.151 4.631 4.480 -0.000 0.000 0.238 89 M C 1.376 177.641 176.300 -0.059 0.000 1.131 89 M CA -0.058 55.218 55.300 -0.040 0.000 1.046 89 M CB 0.641 33.201 32.600 -0.067 0.000 1.532 89 M HN 0.131 nan 8.290 nan 0.000 0.497 90 G N 1.115 109.890 108.800 -0.041 0.000 2.339 90 G HA2 0.342 4.302 3.960 -0.000 0.000 0.287 90 G HA3 0.342 4.302 3.960 -0.000 0.000 0.287 90 G C 0.165 175.040 174.900 -0.043 0.000 1.163 90 G CA -0.452 44.622 45.100 -0.044 0.000 0.872 90 G HN 0.349 nan 8.290 nan 0.000 0.464 91 S N 1.069 116.733 115.700 -0.059 0.000 2.661 91 S HA 0.319 4.789 4.470 -0.000 0.000 0.265 91 S C 1.982 176.545 174.600 -0.061 0.000 1.225 91 S CA 0.379 58.536 58.200 -0.072 0.000 0.986 91 S CB 1.217 64.368 63.200 -0.083 0.000 1.008 91 S HN 1.052 nan 8.310 nan 0.000 0.565 92 S N 1.074 116.733 115.700 -0.068 0.000 2.359 92 S HA -0.134 4.336 4.470 -0.000 0.000 0.224 92 S C 2.111 176.678 174.600 -0.055 0.000 1.035 92 S CA 1.078 59.250 58.200 -0.046 0.000 1.018 92 S CB -1.549 61.620 63.200 -0.050 0.000 0.876 92 S HN 1.187 nan 8.310 nan 0.000 0.448 93 A N 2.372 125.143 122.820 -0.082 0.000 1.898 93 A HA 0.308 4.627 4.320 -0.000 0.000 0.216 93 A C 2.583 180.102 177.584 -0.107 0.000 1.181 93 A CA 1.834 53.811 52.037 -0.100 0.000 0.620 93 A CB -1.559 17.365 19.000 -0.126 0.000 0.819 93 A HN 0.896 nan 8.150 nan 0.000 0.442 94 A N -0.022 122.735 122.820 -0.105 0.000 1.917 94 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 94 A C 2.111 179.644 177.584 -0.084 0.000 1.182 94 A CA 1.724 53.695 52.037 -0.109 0.000 0.633 94 A CB -0.644 18.303 19.000 -0.089 0.000 0.819 94 A HN 0.515 nan 8.150 nan 0.000 0.448 95 I N -0.558 119.978 120.570 -0.055 0.000 2.315 95 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 95 I C 2.667 178.758 176.117 -0.043 0.000 1.117 95 I CA 1.249 62.529 61.300 -0.034 0.000 1.404 95 I CB -0.196 37.804 38.000 -0.001 0.000 1.071 95 I HN 0.224 nan 8.210 nan 0.000 0.419 96 S N 0.871 116.540 115.700 -0.053 0.000 2.356 96 S HA -0.122 4.348 4.470 -0.000 0.000 0.223 96 S C 2.011 176.559 174.600 -0.087 0.000 1.032 96 S CA 1.313 59.478 58.200 -0.059 0.000 1.005 96 S CB -0.294 62.868 63.200 -0.064 0.000 0.867 96 S HN 0.325 nan 8.310 nan 0.000 0.449 97 I N 1.715 122.215 120.570 -0.117 0.000 2.208 97 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 97 I C 2.692 178.734 176.117 -0.124 0.000 1.097 97 I CA 1.185 62.395 61.300 -0.150 0.000 1.363 97 I CB -0.534 37.356 38.000 -0.182 0.000 1.051 97 I HN 0.263 nan 8.210 nan 0.000 0.413 98 A N 0.785 123.548 122.820 -0.095 0.000 1.902 98 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 98 A C 2.563 180.117 177.584 -0.050 0.000 1.181 98 A CA 1.855 53.850 52.037 -0.069 0.000 0.623 98 A CB -0.842 18.125 19.000 -0.056 0.000 0.818 98 A HN 0.429 nan 8.150 nan 0.000 0.443 99 A N 0.095 122.886 122.820 -0.047 0.000 1.858 99 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 99 A C 2.123 179.697 177.584 -0.016 0.000 1.190 99 A CA 1.575 53.590 52.037 -0.037 0.000 0.617 99 A CB -0.719 18.258 19.000 -0.039 0.000 0.827 99 A HN 0.483 nan 8.150 nan 0.000 0.443 100 I N -0.750 119.803 120.570 -0.028 0.000 2.118 100 I HA -0.343 3.826 4.170 -0.000 0.000 0.241 100 I C 2.821 178.970 176.117 0.053 0.000 1.070 100 I CA 1.860 63.164 61.300 0.007 0.000 1.327 100 I CB -0.383 37.534 38.000 -0.139 0.000 1.034 100 I HN 0.295 nan 8.210 nan 0.000 0.405 101 R N 0.523 120.993 120.500 -0.048 0.000 2.091 101 R HA -0.177 4.163 4.340 -0.000 0.000 0.238 101 R C 2.443 178.786 176.300 0.071 0.000 1.136 101 R CA 1.606 57.693 56.100 -0.021 0.000 0.959 101 R CB -0.554 29.709 30.300 -0.062 0.000 0.856 101 R HN 0.422 nan 8.270 nan 0.000 0.437 102 A N 0.512 123.358 122.820 0.044 0.000 1.933 102 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 102 A C 2.339 179.976 177.584 0.088 0.000 1.175 102 A CA 1.401 53.465 52.037 0.045 0.000 0.628 102 A CB -0.419 18.579 19.000 -0.002 0.000 0.814 102 A HN 0.126 nan 8.150 nan 0.000 0.444 103 V N -1.364 118.620 119.914 0.116 0.000 2.270 103 V HA -0.195 3.925 4.120 -0.000 0.000 0.245 103 V C 2.285 178.535 176.094 0.260 0.000 1.043 103 V CA 1.913 64.299 62.300 0.143 0.000 1.014 103 V CB -1.012 30.872 31.823 0.102 0.000 0.645 103 V HN 0.526 nan 8.190 nan 0.000 0.447 104 F N 0.926 120.930 119.950 0.091 0.000 2.171 104 F HA -0.178 4.349 4.527 -0.000 0.000 0.300 104 F C 2.244 178.110 175.800 0.110 0.000 1.090 104 F CA 1.936 60.002 58.000 0.110 0.000 1.293 104 F CB -0.703 38.308 39.000 0.018 0.000 1.013 104 F HN 0.272 nan 8.300 nan 0.000 0.486 105 D N -1.374 119.172 120.400 0.244 0.000 2.144 105 D HA -0.268 4.372 4.640 -0.000 0.000 0.199 105 D C 2.183 178.537 176.300 0.091 0.000 0.984 105 D CA 1.041 55.123 54.000 0.136 0.000 0.834 105 D CB -0.256 40.604 40.800 0.099 0.000 0.955 105 D HN 0.302 nan 8.370 nan 0.000 0.465 106 Y N 0.003 120.267 120.300 -0.059 0.000 2.070 106 Y HA -0.242 4.307 4.550 -0.000 0.000 0.279 106 Y C 1.487 177.234 175.900 -0.255 0.000 1.134 106 Y CA 1.736 59.716 58.100 -0.200 0.000 1.113 106 Y CB -0.749 37.516 38.460 -0.325 0.000 0.981 106 Y HN 0.069 nan 8.280 nan 0.000 0.487 107 Y N 1.389 121.690 120.300 0.002 0.000 2.680 107 Y HA -0.097 4.452 4.550 -0.000 0.000 0.303 107 Y C 0.745 176.576 175.900 -0.114 0.000 1.166 107 Y CA 1.040 59.057 58.100 -0.137 0.000 1.344 107 Y CB -0.539 37.861 38.460 -0.101 0.000 1.002 107 Y HN 0.302 nan 8.280 nan 0.000 0.537 108 Q N -1.065 118.755 119.800 0.034 0.000 2.453 108 Q HA -0.226 4.114 4.340 -0.000 0.000 0.294 108 Q C 0.008 176.058 176.000 0.084 0.000 1.295 108 Q CA 0.173 56.001 55.803 0.041 0.000 0.853 108 Q CB -1.631 27.099 28.738 -0.014 0.000 1.193 108 Q HN 0.464 nan 8.270 nan 0.000 0.461 109 A N 0.454 123.353 122.820 0.132 0.000 2.304 109 A HA 0.439 4.759 4.320 -0.000 0.000 0.301 109 A C 0.022 177.757 177.584 0.252 0.000 1.132 109 A CA -0.594 51.528 52.037 0.140 0.000 0.819 109 A CB 0.749 19.744 19.000 -0.008 0.000 1.094 109 A HN 0.176 nan 8.150 nan 0.000 0.492 110 D N 0.074 120.600 120.400 0.210 0.000 2.414 110 D HA 0.377 5.017 4.640 -0.000 0.000 0.242 110 D C -0.802 175.637 176.300 0.231 0.000 1.129 110 D CA 0.668 54.773 54.000 0.176 0.000 0.885 110 D CB 1.216 42.093 40.800 0.129 0.000 1.198 110 D HN 0.269 nan 8.370 nan 0.000 0.437 111 L N 4.172 125.443 121.223 0.081 0.000 2.563 111 L HA 0.354 4.693 4.340 -0.000 0.000 0.259 111 L C -2.605 174.195 176.870 -0.116 0.000 1.034 111 L CA -1.371 53.401 54.840 -0.114 0.000 0.899 111 L CB 1.398 43.256 42.059 -0.336 0.000 1.159 111 L HN 0.144 nan 8.230 nan 0.000 0.456 112 P HA 0.237 nan 4.420 nan 0.000 0.274 112 P C 0.635 177.897 177.300 -0.065 0.000 1.237 112 P CA -0.255 62.829 63.100 -0.027 0.000 0.793 112 P CB 0.610 32.314 31.700 0.007 0.000 0.977 113 H N 1.123 120.142 119.070 -0.085 0.000 2.421 113 H HA -0.143 4.413 4.556 -0.000 0.000 0.298 113 H C 0.576 175.847 175.328 -0.094 0.000 1.087 113 H CA 2.151 58.143 56.048 -0.093 0.000 1.330 113 H CB -0.031 29.698 29.762 -0.055 0.000 1.388 113 H HN 0.473 nan 8.280 nan 0.000 0.526 114 D N -0.166 120.253 120.400 0.032 0.000 2.097 114 D HA -0.140 4.500 4.640 -0.000 0.000 0.195 114 D C 2.428 178.674 176.300 -0.091 0.000 0.989 114 D CA 1.156 55.156 54.000 0.000 0.000 0.827 114 D CB -0.448 40.364 40.800 0.020 0.000 0.966 114 D HN 0.134 nan 8.370 nan 0.000 0.456 115 V N 0.652 120.483 119.914 -0.138 0.000 2.287 115 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 115 V C 2.355 178.237 176.094 -0.355 0.000 1.053 115 V CA 1.353 63.509 62.300 -0.240 0.000 1.027 115 V CB -0.643 30.995 31.823 -0.307 0.000 0.646 115 V HN 0.158 nan 8.190 nan 0.000 0.447 116 L N 0.558 121.530 121.223 -0.418 0.000 1.971 116 L HA -0.247 4.093 4.340 -0.000 0.000 0.215 116 L C 2.526 179.186 176.870 -0.349 0.000 1.072 116 L CA 2.668 57.228 54.840 -0.467 0.000 0.758 116 L CB -0.779 40.966 42.059 -0.524 0.000 0.889 116 L HN 0.485 nan 8.230 nan 0.000 0.433 117 E N -0.529 119.479 120.200 -0.320 0.000 2.118 117 E HA -0.249 4.100 4.350 -0.000 0.000 0.195 117 E C 2.191 178.708 176.600 -0.138 0.000 0.992 117 E CA 1.763 58.038 56.400 -0.209 0.000 0.804 117 E CB -0.238 29.386 29.700 -0.126 0.000 0.741 117 E HN 0.687 nan 8.360 nan 0.000 0.458 118 I N 0.581 121.074 120.570 -0.128 0.000 2.252 118 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 118 I C 2.241 178.304 176.117 -0.089 0.000 1.102 118 I CA 0.840 62.093 61.300 -0.080 0.000 1.385 118 I CB -0.158 37.812 38.000 -0.050 0.000 1.064 118 I HN 0.215 nan 8.210 nan 0.000 0.414 119 L N -0.094 121.038 121.223 -0.151 0.000 2.217 119 L HA -0.110 4.230 4.340 -0.000 0.000 0.211 119 L C 2.606 179.413 176.870 -0.105 0.000 1.107 119 L CA 0.500 55.264 54.840 -0.126 0.000 0.783 119 L CB -0.508 41.431 42.059 -0.199 0.000 0.919 119 L HN 0.197 nan 8.230 nan 0.000 0.442 120 V N -0.033 119.798 119.914 -0.138 0.000 2.307 120 V HA -0.261 3.859 4.120 -0.000 0.000 0.245 120 V C 1.878 177.923 176.094 -0.081 0.000 1.045 120 V CA 2.414 64.643 62.300 -0.117 0.000 1.024 120 V CB -0.362 31.369 31.823 -0.152 0.000 0.651 120 V HN 0.492 nan 8.190 nan 0.000 0.449 121 N N -0.112 118.542 118.700 -0.076 0.000 2.223 121 N HA -0.157 4.583 4.740 -0.000 0.000 0.185 121 N C 2.018 177.507 175.510 -0.035 0.000 1.016 121 N CA 1.579 54.597 53.050 -0.053 0.000 0.863 121 N CB -0.302 38.160 38.487 -0.040 0.000 0.983 121 N HN 0.537 nan 8.380 nan 0.000 0.429 122 R N 0.632 121.117 120.500 -0.025 0.000 2.075 122 R HA 0.006 4.346 4.340 -0.000 0.000 0.232 122 R C 2.033 178.340 176.300 0.011 0.000 1.126 122 R CA 1.251 57.351 56.100 -0.001 0.000 0.963 122 R CB -0.182 30.129 30.300 0.018 0.000 0.858 122 R HN 0.179 nan 8.270 nan 0.000 0.435 123 A N 1.389 124.216 122.820 0.011 0.000 1.877 123 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 123 A C 1.937 179.528 177.584 0.012 0.000 1.186 123 A CA 1.567 53.623 52.037 0.033 0.000 0.620 123 A CB -0.502 18.511 19.000 0.021 0.000 0.822 123 A HN 0.439 nan 8.150 nan 0.000 0.443 124 E N -0.698 119.494 120.200 -0.015 0.000 2.085 124 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 124 E C 2.070 178.650 176.600 -0.034 0.000 0.994 124 E CA 1.591 57.976 56.400 -0.024 0.000 0.801 124 E CB -0.316 29.357 29.700 -0.045 0.000 0.743 124 E HN 0.716 nan 8.360 nan 0.000 0.453 125 M N 0.412 119.983 119.600 -0.048 0.000 2.132 125 M HA -0.100 4.380 4.480 -0.000 0.000 0.263 125 M C 2.447 178.644 176.300 -0.172 0.000 1.065 125 M CA 1.197 56.441 55.300 -0.092 0.000 1.122 125 M CB -0.252 32.306 32.600 -0.070 0.000 1.365 125 M HN 0.141 nan 8.290 nan 0.000 0.411 126 I N -2.566 117.947 120.570 -0.094 0.000 3.111 126 I HA 0.063 4.232 4.170 -0.000 0.000 0.272 126 I C 1.889 178.005 176.117 -0.003 0.000 1.268 126 I CA 0.793 62.038 61.300 -0.092 0.000 1.467 126 I CB -0.571 37.443 38.000 0.024 0.000 1.087 126 I HN 0.069 nan 8.210 nan 0.000 0.467 127 A N 0.065 122.900 122.820 0.024 0.000 2.251 127 A HA 0.020 4.340 4.320 -0.000 0.000 0.209 127 A C 0.879 178.567 177.584 0.173 0.000 1.187 127 A CA 0.035 52.134 52.037 0.104 0.000 0.823 127 A CB -0.862 18.181 19.000 0.071 0.000 0.846 127 A HN 0.698 nan 8.150 nan 0.000 0.486 128 H N -1.750 117.331 119.070 0.019 0.000 2.862 128 H HA -0.145 4.411 4.556 -0.000 0.000 0.290 128 H C 0.683 176.019 175.328 0.014 0.000 1.211 128 H CA 1.062 57.121 56.048 0.018 0.000 1.140 128 H CB -1.229 28.546 29.762 0.021 0.000 1.341 128 H HN 0.461 nan 8.280 nan 0.000 0.392 129 M N -0.149 119.482 119.600 0.052 0.000 2.558 129 M HA 0.002 4.482 4.480 -0.000 0.000 0.255 129 M C 1.143 177.443 176.300 -0.000 0.000 1.113 129 M CA 0.453 55.768 55.300 0.026 0.000 1.097 129 M CB -0.302 32.297 32.600 -0.002 0.000 1.426 129 M HN 0.264 nan 8.290 nan 0.000 0.488 130 N N 0.929 119.622 118.700 -0.011 0.000 2.714 130 N HA -0.107 4.633 4.740 -0.000 0.000 0.253 130 N C -2.354 173.129 175.510 -0.045 0.000 1.024 130 N CA 0.231 53.266 53.050 -0.025 0.000 0.726 130 N CB -1.262 37.222 38.487 -0.005 0.000 0.908 130 N HN 0.243 nan 8.380 nan 0.000 0.542 131 P HA 0.019 nan 4.420 nan 0.000 0.265 131 P C 0.851 178.126 177.300 -0.042 0.000 1.193 131 P CA 0.054 63.116 63.100 -0.063 0.000 0.765 131 P CB 0.576 32.239 31.700 -0.062 0.000 0.823 132 S N 1.630 117.301 115.700 -0.049 0.000 2.528 132 S HA 0.197 4.666 4.470 -0.000 0.000 0.219 132 S C 1.536 176.211 174.600 0.125 0.000 0.985 132 S CA 0.508 58.732 58.200 0.040 0.000 0.914 132 S CB -0.649 62.577 63.200 0.043 0.000 0.776 132 S HN 0.746 nan 8.310 nan 0.000 0.526 133 G N 0.807 109.582 108.800 -0.041 0.000 2.179 133 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.220 133 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.220 133 G C 0.480 175.099 174.900 -0.469 0.000 0.990 133 G CA 0.254 45.330 45.100 -0.041 0.000 0.646 133 G HN 0.544 nan 8.290 nan 0.000 0.517 134 L N 0.891 121.627 121.223 -0.812 0.000 2.131 134 L HA 0.258 4.598 4.340 -0.000 0.000 0.206 134 L C 2.180 178.728 176.870 -0.537 0.000 1.087 134 L CA 2.731 56.918 54.840 -1.090 0.000 0.767 134 L CB -0.274 41.226 42.059 -0.932 0.000 0.917 134 L HN 0.216 nan 8.230 nan 0.000 0.441 135 D N -0.119 120.074 120.400 -0.345 0.000 2.077 135 D HA -0.190 4.450 4.640 -0.000 0.000 0.193 135 D C 2.138 178.307 176.300 -0.218 0.000 0.989 135 D CA 1.695 55.558 54.000 -0.229 0.000 0.831 135 D CB -0.120 40.576 40.800 -0.173 0.000 0.979 135 D HN 0.382 nan 8.370 nan 0.000 0.449 136 A N 0.395 123.090 122.820 -0.207 0.000 1.892 136 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 136 A C 2.195 179.657 177.584 -0.204 0.000 1.188 136 A CA 2.536 54.462 52.037 -0.185 0.000 0.631 136 A CB -0.732 18.177 19.000 -0.151 0.000 0.822 136 A HN 0.263 nan 8.150 nan 0.000 0.447 137 K N -0.577 119.669 120.400 -0.256 0.000 2.009 137 K HA -0.125 4.195 4.320 -0.000 0.000 0.210 137 K C 2.010 178.442 176.600 -0.281 0.000 1.049 137 K CA 2.363 58.468 56.287 -0.303 0.000 0.929 137 K CB -0.734 31.522 32.500 -0.407 0.000 0.714 137 K HN 0.500 nan 8.250 nan 0.000 0.440 138 T N -0.467 113.934 114.554 -0.254 0.000 2.867 138 T HA -0.132 4.218 4.350 -0.000 0.000 0.268 138 T C 2.016 176.707 174.700 -0.016 0.000 1.057 138 T CA 1.346 63.365 62.100 -0.135 0.000 1.136 138 T CB -0.605 68.190 68.868 -0.121 0.000 0.874 138 T HN 0.274 nan 8.240 nan 0.000 0.466 139 C N 0.930 120.169 119.300 -0.103 0.000 2.449 139 C HA 0.211 4.671 4.460 -0.000 0.000 0.283 139 C C 2.080 176.812 174.990 -0.429 0.000 1.453 139 C CA 0.309 59.194 59.018 -0.221 0.000 1.779 139 C CB -1.404 26.188 27.740 -0.245 0.000 1.779 139 C HN 0.526 nan 8.230 nan 0.000 0.546 140 L N -0.717 120.409 121.223 -0.161 0.000 2.766 140 L HA 0.180 4.520 4.340 -0.000 0.000 0.242 140 L C 0.912 177.828 176.870 0.076 0.000 1.136 140 L CA 0.198 55.009 54.840 -0.048 0.000 0.933 140 L CB -0.109 41.953 42.059 0.005 0.000 1.241 140 L HN 0.109 nan 8.230 nan 0.000 0.522 141 S N -0.029 115.730 115.700 0.099 0.000 2.681 141 S HA 0.334 4.804 4.470 -0.000 0.000 0.299 141 S C -0.222 174.471 174.600 0.155 0.000 1.113 141 S CA -0.531 57.730 58.200 0.100 0.000 1.013 141 S CB 1.316 64.527 63.200 0.018 0.000 1.076 141 S HN 0.347 nan 8.310 nan 0.000 0.534 142 D N 0.648 121.098 120.400 0.082 0.000 2.535 142 D HA 0.280 4.920 4.640 -0.000 0.000 0.229 142 D C -0.400 175.904 176.300 0.007 0.000 1.238 142 D CA -0.206 53.801 54.000 0.012 0.000 0.824 142 D CB 0.250 41.057 40.800 0.013 0.000 1.045 142 D HN 0.219 nan 8.370 nan 0.000 0.500 143 Q N 0.892 120.715 119.800 0.038 0.000 2.379 143 Q HA 0.369 4.709 4.340 -0.000 0.000 0.278 143 Q C -2.842 173.191 176.000 0.056 0.000 1.068 143 Q CA -1.939 53.891 55.803 0.044 0.000 0.816 143 Q CB 2.712 31.491 28.738 0.068 0.000 1.387 143 Q HN 0.010 nan 8.270 nan 0.000 0.413 144 P HA 0.206 nan 4.420 nan 0.000 0.270 144 P C -0.357 177.000 177.300 0.094 0.000 1.223 144 P CA 0.117 63.249 63.100 0.053 0.000 0.785 144 P CB 0.594 32.319 31.700 0.042 0.000 0.923 145 I N -2.374 118.260 120.570 0.107 0.000 3.095 145 I HA 0.649 4.819 4.170 -0.000 0.000 0.310 145 I C -0.547 175.682 176.117 0.186 0.000 1.196 145 I CA -1.699 59.714 61.300 0.189 0.000 0.985 145 I CB 2.814 40.973 38.000 0.266 0.000 1.250 145 I HN 0.156 nan 8.210 nan 0.000 0.446 146 R N 2.822 123.458 120.500 0.227 0.000 2.393 146 R HA 0.626 4.966 4.340 -0.000 0.000 0.310 146 R C -2.226 174.256 176.300 0.303 0.000 0.968 146 R CA -0.416 55.803 56.100 0.198 0.000 0.867 146 R CB 1.513 31.887 30.300 0.124 0.000 1.124 146 R HN 0.774 nan 8.270 nan 0.000 0.450 147 F N 4.984 124.996 119.950 0.103 0.000 2.578 147 F HA 0.592 5.118 4.527 -0.000 0.000 0.311 147 F C -1.417 174.427 175.800 0.073 0.000 1.094 147 F CA -0.771 57.295 58.000 0.110 0.000 0.923 147 F CB 1.590 40.628 39.000 0.063 0.000 1.230 147 F HN 0.360 nan 8.300 nan 0.000 0.450 148 I N 5.023 125.245 120.570 -0.581 0.000 2.534 148 I HA 0.261 4.431 4.170 -0.000 0.000 0.288 148 I C -0.783 174.935 176.117 -0.665 0.000 1.077 148 I CA -1.057 60.030 61.300 -0.355 0.000 1.051 148 I CB 2.175 40.050 38.000 -0.209 0.000 1.234 148 I HN 0.542 nan 8.210 nan 0.000 0.425 149 K N 5.470 125.752 120.400 -0.196 0.000 2.489 149 K HA 0.016 4.336 4.320 -0.000 0.000 0.278 149 K C 0.390 176.921 176.600 -0.116 0.000 1.000 149 K CA 0.428 56.690 56.287 -0.041 0.000 1.012 149 K CB 0.288 32.855 32.500 0.111 0.000 0.903 149 K HN 0.679 nan 8.250 nan 0.000 0.485 150 N N 1.234 119.889 118.700 -0.076 0.000 2.778 150 N HA -0.193 4.547 4.740 -0.000 0.000 0.249 150 N C 0.008 175.463 175.510 -0.093 0.000 1.069 150 N CA 1.163 54.179 53.050 -0.058 0.000 0.831 150 N CB -1.182 37.284 38.487 -0.035 0.000 1.142 150 N HN 0.367 nan 8.380 nan 0.000 0.573 151 V N -3.124 116.691 119.914 -0.165 0.000 3.279 151 V HA 0.697 4.817 4.120 -0.000 0.000 0.213 151 V C 1.253 177.252 176.094 -0.158 0.000 1.335 151 V CA 0.975 63.187 62.300 -0.147 0.000 1.317 151 V CB 0.814 32.544 31.823 -0.154 0.000 1.209 151 V HN 0.578 nan 8.190 nan 0.000 0.525 152 G N 0.406 109.049 108.800 -0.262 0.000 2.345 152 G HA2 0.411 4.371 3.960 -0.000 0.000 0.285 152 G HA3 0.411 4.371 3.960 -0.000 0.000 0.285 152 G C -1.854 172.993 174.900 -0.089 0.000 1.297 152 G CA -0.076 44.940 45.100 -0.140 0.000 0.875 152 G HN 0.767 nan 8.290 nan 0.000 0.506 153 F N -1.955 117.925 119.950 -0.117 0.000 2.662 153 F HA 0.909 5.436 4.527 -0.000 0.000 0.312 153 F C -0.595 175.210 175.800 0.009 0.000 1.113 153 F CA -0.988 57.004 58.000 -0.013 0.000 0.951 153 F CB 1.851 40.950 39.000 0.165 0.000 1.344 153 F HN 0.606 nan 8.300 nan 0.000 0.462 154 T N 0.578 115.183 114.554 0.085 0.000 2.909 154 T HA 0.319 4.669 4.350 -0.000 0.000 0.299 154 T C -1.233 173.555 174.700 0.148 0.000 1.073 154 T CA -0.839 61.243 62.100 -0.029 0.000 0.999 154 T CB 2.058 70.913 68.868 -0.022 0.000 1.098 154 T HN 0.633 nan 8.240 nan 0.000 0.477 155 E N 1.925 122.188 120.200 0.105 0.000 2.331 155 E HA 0.438 4.788 4.350 -0.000 0.000 0.272 155 E C -0.563 176.086 176.600 0.081 0.000 1.036 155 E CA -0.498 55.986 56.400 0.140 0.000 0.864 155 E CB 1.271 31.040 29.700 0.114 0.000 1.035 155 E HN 0.356 nan 8.360 nan 0.000 0.408 156 L N 1.670 122.940 121.223 0.079 0.000 2.334 156 L HA 0.295 4.635 4.340 -0.000 0.000 0.272 156 L C 0.362 177.253 176.870 0.035 0.000 1.020 156 L CA -0.700 54.171 54.840 0.051 0.000 0.812 156 L CB 1.636 43.728 42.059 0.054 0.000 1.264 156 L HN 0.569 nan 8.230 nan 0.000 0.439 157 E N 2.551 122.765 120.200 0.022 0.000 2.259 157 E HA 0.274 4.624 4.350 -0.000 0.000 0.281 157 E C -1.073 175.533 176.600 0.010 0.000 1.027 157 E CA -0.610 55.798 56.400 0.013 0.000 0.838 157 E CB 1.304 31.008 29.700 0.007 0.000 1.066 157 E HN 0.403 nan 8.360 nan 0.000 0.401 158 M N 5.048 124.650 119.600 0.003 0.000 1.996 158 M HA 0.239 4.718 4.480 -0.000 0.000 0.268 158 M C -1.948 174.342 176.300 -0.017 0.000 0.888 158 M CA -0.276 55.023 55.300 -0.003 0.000 0.939 158 M CB 1.067 33.668 32.600 0.002 0.000 1.736 158 M HN 0.276 nan 8.290 nan 0.000 0.407 159 D N 3.484 123.872 120.400 -0.020 0.000 2.346 159 D HA 0.526 5.166 4.640 -0.000 0.000 0.255 159 D C -0.097 176.182 176.300 -0.035 0.000 1.276 159 D CA -0.081 53.900 54.000 -0.033 0.000 0.941 159 D CB 1.222 42.006 40.800 -0.026 0.000 1.199 159 D HN 0.484 nan 8.370 nan 0.000 0.537 160 L N 1.199 122.393 121.223 -0.050 0.000 2.766 160 L HA 0.399 4.739 4.340 -0.000 0.000 0.242 160 L C 1.336 178.166 176.870 -0.066 0.000 1.136 160 L CA 0.283 55.097 54.840 -0.044 0.000 0.933 160 L CB -1.057 40.981 42.059 -0.034 0.000 1.241 160 L HN 0.413 nan 8.230 nan 0.000 0.522 161 S N -0.484 115.153 115.700 -0.105 0.000 3.581 161 S HA -0.035 4.435 4.470 -0.000 0.000 0.354 161 S C 0.657 175.143 174.600 -0.191 0.000 1.059 161 S CA 0.824 58.936 58.200 -0.147 0.000 1.060 161 S CB -2.154 61.002 63.200 -0.072 0.000 0.908 161 S HN 2.220 nan 8.310 nan 0.000 0.475 162 A N -0.329 122.355 122.820 -0.227 0.000 2.312 162 A HA 0.917 5.237 4.320 -0.000 0.000 0.310 162 A C -0.749 176.605 177.584 -0.383 0.000 1.139 162 A CA -0.676 51.262 52.037 -0.164 0.000 0.886 162 A CB 0.917 19.889 19.000 -0.048 0.000 1.350 162 A HN 0.345 nan 8.150 nan 0.000 0.479 163 Y N -1.505 118.774 120.300 -0.035 0.000 2.512 163 Y HA 0.606 5.156 4.550 -0.000 0.000 0.348 163 Y C -0.639 175.227 175.900 -0.056 0.000 0.990 163 Y CA -0.642 57.425 58.100 -0.055 0.000 1.033 163 Y CB 2.100 40.513 38.460 -0.079 0.000 1.259 163 Y HN 0.551 nan 8.280 nan 0.000 0.461 164 L N 2.934 124.222 121.223 0.108 0.000 2.325 164 L HA 0.716 5.056 4.340 -0.000 0.000 0.281 164 L C -1.283 175.614 176.870 0.045 0.000 1.004 164 L CA -0.643 54.233 54.840 0.060 0.000 0.823 164 L CB 1.386 43.479 42.059 0.056 0.000 1.236 164 L HN 0.467 nan 8.230 nan 0.000 0.415 165 V N 6.559 126.480 119.914 0.013 0.000 2.407 165 V HA 0.416 4.536 4.120 -0.000 0.000 0.278 165 V C 0.248 176.364 176.094 0.038 0.000 1.037 165 V CA -0.343 61.953 62.300 -0.007 0.000 0.900 165 V CB 1.230 33.021 31.823 -0.052 0.000 0.983 165 V HN 0.558 nan 8.190 nan 0.000 0.459 166 I N 4.240 124.864 120.570 0.090 0.000 2.377 166 I HA 0.730 4.900 4.170 -0.000 0.000 0.293 166 I C 0.263 176.441 176.117 0.102 0.000 0.987 166 I CA -0.379 60.992 61.300 0.119 0.000 1.185 166 I CB 1.724 39.846 38.000 0.203 0.000 1.341 166 I HN 0.674 nan 8.210 nan 0.000 0.455 167 A N 4.470 127.331 122.820 0.067 0.000 2.356 167 A HA 0.499 4.819 4.320 -0.000 0.000 0.310 167 A C -1.121 176.494 177.584 0.052 0.000 1.075 167 A CA -0.567 51.502 52.037 0.054 0.000 0.746 167 A CB 1.334 20.351 19.000 0.029 0.000 1.221 167 A HN 0.654 nan 8.150 nan 0.000 0.443 168 D N 1.913 122.345 120.400 0.054 0.000 2.313 168 D HA 0.266 4.905 4.640 -0.000 0.000 0.239 168 D C 1.134 177.462 176.300 0.047 0.000 1.142 168 D CA 0.247 54.275 54.000 0.048 0.000 0.847 168 D CB 1.468 42.299 40.800 0.052 0.000 1.082 168 D HN 0.371 nan 8.370 nan 0.000 0.480 169 T N 2.534 117.116 114.554 0.046 0.000 2.897 169 T HA 0.014 4.364 4.350 -0.000 0.000 0.271 169 T C 1.407 176.141 174.700 0.057 0.000 1.084 169 T CA 1.867 63.997 62.100 0.049 0.000 1.123 169 T CB -0.338 68.562 68.868 0.053 0.000 0.865 169 T HN 0.798 nan 8.240 nan 0.000 0.496 170 G N -0.336 108.503 108.800 0.066 0.000 2.336 170 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.233 170 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.233 170 G C 0.316 175.280 174.900 0.106 0.000 1.053 170 G CA 0.121 45.268 45.100 0.078 0.000 0.625 170 G HN 0.586 nan 8.290 nan 0.000 0.511 171 V N 1.958 121.933 119.914 0.103 0.000 2.470 171 V HA 0.375 4.495 4.120 -0.000 0.000 0.276 171 V C 0.563 176.743 176.094 0.143 0.000 1.040 171 V CA -0.496 61.886 62.300 0.137 0.000 1.008 171 V CB 0.826 32.727 31.823 0.131 0.000 0.990 171 V HN 0.334 nan 8.190 nan 0.000 0.477 172 Y N 4.350 124.654 120.300 0.008 0.000 2.537 172 Y HA 0.396 4.946 4.550 -0.000 0.000 0.339 172 Y C 1.122 176.925 175.900 -0.162 0.000 1.066 172 Y CA -0.162 57.895 58.100 -0.073 0.000 1.357 172 Y CB 0.461 38.857 38.460 -0.106 0.000 1.175 172 Y HN 0.764 nan 8.280 nan 0.000 0.525 173 G N 4.676 113.226 108.800 -0.418 0.000 2.272 173 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.247 173 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.247 173 G C -0.751 173.936 174.900 -0.354 0.000 1.272 173 G CA -0.372 44.564 45.100 -0.274 0.000 0.921 173 G HN 0.866 nan 8.290 nan 0.000 0.495 174 H N 2.330 121.391 119.070 -0.014 0.000 2.588 174 H HA 0.221 4.777 4.556 -0.000 0.000 0.223 174 H C 1.738 177.084 175.328 0.029 0.000 1.804 174 H CA 0.020 56.083 56.048 0.025 0.000 1.269 174 H CB 0.434 30.222 29.762 0.044 0.000 1.670 174 H HN 0.466 nan 8.280 nan 0.000 0.539 175 T N 0.114 114.688 114.554 0.033 0.000 2.720 175 T HA -0.187 4.162 4.350 -0.000 0.000 0.268 175 T C 2.107 176.863 174.700 0.094 0.000 1.037 175 T CA 1.303 63.436 62.100 0.055 0.000 1.144 175 T CB 0.095 68.949 68.868 -0.024 0.000 0.864 175 T HN 0.551 nan 8.240 nan 0.000 0.444 176 R N 1.111 121.661 120.500 0.084 0.000 2.073 176 R HA -0.083 4.256 4.340 -0.000 0.000 0.234 176 R C 2.558 178.926 176.300 0.112 0.000 1.134 176 R CA 1.515 57.672 56.100 0.094 0.000 0.952 176 R CB -0.348 30.006 30.300 0.090 0.000 0.850 176 R HN 0.602 nan 8.270 nan 0.000 0.433 177 E N 0.989 121.263 120.200 0.125 0.000 2.118 177 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 177 E C 2.086 178.743 176.600 0.096 0.000 0.992 177 E CA 1.178 57.639 56.400 0.102 0.000 0.804 177 E CB -0.191 29.570 29.700 0.103 0.000 0.741 177 E HN 0.368 nan 8.360 nan 0.000 0.458 178 A N 1.781 124.681 122.820 0.134 0.000 1.877 178 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 178 A C 2.262 179.977 177.584 0.218 0.000 1.186 178 A CA 1.081 53.201 52.037 0.139 0.000 0.620 178 A CB -0.637 18.503 19.000 0.233 0.000 0.822 178 A HN 0.133 nan 8.150 nan 0.000 0.443 179 I N -0.653 120.085 120.570 0.281 0.000 2.208 179 I HA -0.294 3.875 4.170 -0.000 0.000 0.245 179 I C 2.791 179.016 176.117 0.180 0.000 1.097 179 I CA 1.213 62.670 61.300 0.261 0.000 1.363 179 I CB -0.344 37.746 38.000 0.149 0.000 1.051 179 I HN 0.334 nan 8.210 nan 0.000 0.413 180 Q N 0.437 120.311 119.800 0.123 0.000 2.045 180 Q HA -0.187 4.152 4.340 -0.000 0.000 0.206 180 Q C 2.496 178.530 176.000 0.057 0.000 0.991 180 Q CA 1.643 57.498 55.803 0.086 0.000 0.851 180 Q CB -0.697 28.079 28.738 0.063 0.000 0.911 180 Q HN 0.393 nan 8.270 nan 0.000 0.418 181 V N 0.288 120.217 119.914 0.025 0.000 2.252 181 V HA -0.261 3.858 4.120 -0.000 0.000 0.249 181 V C 2.505 178.568 176.094 -0.053 0.000 1.056 181 V CA 1.864 64.144 62.300 -0.033 0.000 1.022 181 V CB -0.730 31.042 31.823 -0.085 0.000 0.641 181 V HN 0.134 nan 8.190 nan 0.000 0.445 182 V N -0.654 119.238 119.914 -0.036 0.000 2.515 182 V HA -0.269 3.851 4.120 -0.000 0.000 0.250 182 V C 2.316 178.425 176.094 0.025 0.000 1.058 182 V CA 2.046 64.312 62.300 -0.057 0.000 1.064 182 V CB -0.633 31.211 31.823 0.036 0.000 0.675 182 V HN 0.601 nan 8.190 nan 0.000 0.461 183 Q N 0.351 120.226 119.800 0.124 0.000 2.083 183 Q HA -0.190 4.150 4.340 -0.000 0.000 0.198 183 Q C 2.063 178.105 176.000 0.069 0.000 0.969 183 Q CA 1.511 57.410 55.803 0.160 0.000 0.838 183 Q CB -0.035 28.814 28.738 0.184 0.000 0.900 183 Q HN 0.618 nan 8.270 nan 0.000 0.436 184 N N 0.531 119.254 118.700 0.038 0.000 2.381 184 N HA -0.104 4.635 4.740 -0.000 0.000 0.182 184 N C 1.259 176.763 175.510 -0.009 0.000 1.025 184 N CA 0.732 53.790 53.050 0.015 0.000 0.888 184 N CB -0.007 38.483 38.487 0.005 0.000 0.965 184 N HN 0.168 nan 8.380 nan 0.000 0.438 185 K N 0.748 121.128 120.400 -0.034 0.000 2.283 185 K HA -0.008 4.312 4.320 -0.000 0.000 0.202 185 K C 1.436 178.013 176.600 -0.039 0.000 1.048 185 K CA 0.582 56.837 56.287 -0.053 0.000 0.948 185 K CB -0.468 31.973 32.500 -0.098 0.000 0.742 185 K HN 0.235 nan 8.250 nan 0.000 0.458 186 G N 1.999 110.782 108.800 -0.029 0.000 2.634 186 G HA2 -0.413 3.546 3.960 -0.000 0.000 0.309 186 G HA3 -0.413 3.546 3.960 -0.000 0.000 0.309 186 G C 0.706 175.584 174.900 -0.036 0.000 1.265 186 G CA 0.779 45.869 45.100 -0.017 0.000 0.998 186 G HN 0.293 nan 8.290 nan 0.000 0.551 187 K N 0.742 121.132 120.400 -0.016 0.000 2.360 187 K HA -0.048 4.272 4.320 -0.000 0.000 0.201 187 K C 1.654 178.245 176.600 -0.015 0.000 1.046 187 K CA 1.421 57.701 56.287 -0.012 0.000 0.945 187 K CB -0.158 32.342 32.500 -0.001 0.000 0.750 187 K HN 0.433 nan 8.250 nan 0.000 0.464 188 D N 0.349 120.737 120.400 -0.020 0.000 2.363 188 D HA -0.024 4.616 4.640 -0.000 0.000 0.226 188 D C 1.227 177.520 176.300 -0.012 0.000 1.020 188 D CA 0.330 54.321 54.000 -0.015 0.000 0.892 188 D CB 0.222 41.009 40.800 -0.021 0.000 0.900 188 D HN 0.210 nan 8.370 nan 0.000 0.531 189 A N -0.309 122.494 122.820 -0.028 0.000 2.195 189 A HA 0.125 4.445 4.320 -0.000 0.000 0.210 189 A C 1.989 179.613 177.584 0.066 0.000 1.165 189 A CA -0.088 51.950 52.037 0.001 0.000 0.806 189 A CB -0.202 18.740 19.000 -0.097 0.000 0.847 189 A HN 0.170 nan 8.150 nan 0.000 0.482 190 L N -0.125 121.105 121.223 0.011 0.000 2.013 190 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 190 L C -0.459 176.428 176.870 0.028 0.000 1.073 190 L CA 1.903 56.750 54.840 0.012 0.000 0.753 190 L CB -1.542 40.523 42.059 0.010 0.000 0.890 190 L HN 0.232 nan 8.230 nan 0.000 0.432 191 P HA -0.219 nan 4.420 nan 0.000 0.216 191 P C 1.536 178.876 177.300 0.067 0.000 1.153 191 P CA 1.310 64.452 63.100 0.069 0.000 0.848 191 P CB -0.078 31.666 31.700 0.073 0.000 0.787 192 F N 0.442 120.356 119.950 -0.060 0.000 2.069 192 F HA -0.188 4.338 4.527 -0.000 0.000 0.298 192 F C 1.911 177.595 175.800 -0.193 0.000 1.113 192 F CA 1.567 59.512 58.000 -0.091 0.000 1.214 192 F CB -1.139 37.818 39.000 -0.072 0.000 0.978 192 F HN -0.265 nan 8.300 nan 0.000 0.474 193 L N -0.336 120.664 121.223 -0.371 0.000 2.012 193 L HA -0.269 4.071 4.340 -0.000 0.000 0.210 193 L C 2.615 179.011 176.870 -0.790 0.000 1.073 193 L CA 1.873 56.282 54.840 -0.718 0.000 0.748 193 L CB -1.204 40.553 42.059 -0.504 0.000 0.891 193 L HN 0.288 nan 8.230 nan 0.000 0.431 194 H N 0.215 118.994 119.070 -0.485 0.000 2.290 194 H HA -0.185 4.370 4.556 -0.000 0.000 0.298 194 H C 2.136 177.265 175.328 -0.333 0.000 1.087 194 H CA 1.775 57.634 56.048 -0.315 0.000 1.291 194 H CB -0.077 29.599 29.762 -0.143 0.000 1.369 194 H HN 0.283 nan 8.280 nan 0.000 0.492 195 A N 0.367 122.911 122.820 -0.460 0.000 1.978 195 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 195 A C 2.621 179.840 177.584 -0.609 0.000 1.170 195 A CA 1.625 53.318 52.037 -0.574 0.000 0.636 195 A CB -0.850 17.690 19.000 -0.767 0.000 0.810 195 A HN 0.504 nan 8.150 nan 0.000 0.448 196 L N -1.167 119.652 121.223 -0.673 0.000 2.131 196 L HA -0.037 4.302 4.340 -0.000 0.000 0.206 196 L C 2.828 179.485 176.870 -0.355 0.000 1.087 196 L CA 0.828 55.347 54.840 -0.536 0.000 0.767 196 L CB -0.688 40.957 42.059 -0.691 0.000 0.917 196 L HN 0.492 nan 8.230 nan 0.000 0.441 197 G N -0.367 108.195 108.800 -0.398 0.000 2.476 197 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.218 197 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.218 197 G C 1.392 176.215 174.900 -0.129 0.000 1.164 197 G CA 0.568 45.596 45.100 -0.121 0.000 0.768 197 G HN 0.334 nan 8.290 nan 0.000 0.560 198 E N 0.345 120.391 120.200 -0.257 0.000 2.051 198 E HA -0.082 4.267 4.350 -0.000 0.000 0.192 198 E C 2.708 179.233 176.600 -0.126 0.000 0.991 198 E CA 0.729 57.010 56.400 -0.198 0.000 0.799 198 E CB -0.325 29.213 29.700 -0.270 0.000 0.748 198 E HN 0.430 nan 8.360 nan 0.000 0.449 199 L N 0.893 122.026 121.223 -0.151 0.000 2.079 199 L HA -0.170 4.169 4.340 -0.000 0.000 0.210 199 L C 2.592 179.433 176.870 -0.048 0.000 1.081 199 L CA 1.391 56.179 54.840 -0.087 0.000 0.752 199 L CB -0.688 41.314 42.059 -0.094 0.000 0.896 199 L HN 0.136 nan 8.230 nan 0.000 0.433 200 T N -1.237 113.286 114.554 -0.051 0.000 2.867 200 T HA -0.193 4.157 4.350 -0.000 0.000 0.268 200 T C 1.874 176.574 174.700 0.000 0.000 1.057 200 T CA 1.077 63.171 62.100 -0.009 0.000 1.136 200 T CB -0.124 68.751 68.868 0.012 0.000 0.874 200 T HN 0.400 nan 8.240 nan 0.000 0.466 201 Q N 0.850 120.643 119.800 -0.013 0.000 2.046 201 Q HA -0.105 4.235 4.340 -0.000 0.000 0.200 201 Q C 2.670 178.668 176.000 -0.004 0.000 0.975 201 Q CA 1.129 56.929 55.803 -0.005 0.000 0.836 201 Q CB -0.173 28.558 28.738 -0.013 0.000 0.896 201 Q HN 0.653 nan 8.270 nan 0.000 0.428 202 Q N 0.278 120.071 119.800 -0.012 0.000 2.119 202 Q HA -0.102 4.238 4.340 -0.000 0.000 0.201 202 Q C 2.161 178.164 176.000 0.004 0.000 0.972 202 Q CA 1.150 56.950 55.803 -0.004 0.000 0.847 202 Q CB -0.301 28.433 28.738 -0.007 0.000 0.903 202 Q HN 0.323 nan 8.270 nan 0.000 0.433 203 A N 2.135 124.958 122.820 0.005 0.000 1.917 203 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 203 A C 2.008 179.601 177.584 0.016 0.000 1.182 203 A CA 1.608 53.653 52.037 0.014 0.000 0.633 203 A CB -0.389 18.622 19.000 0.018 0.000 0.819 203 A HN 0.347 nan 8.150 nan 0.000 0.448 204 E N -0.533 119.676 120.200 0.016 0.000 2.047 204 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 204 E C 1.968 178.575 176.600 0.012 0.000 0.987 204 E CA 1.241 57.652 56.400 0.017 0.000 0.799 204 E CB -0.369 29.342 29.700 0.018 0.000 0.752 204 E HN 0.671 nan 8.360 nan 0.000 0.449 205 I N 1.900 122.475 120.570 0.009 0.000 2.069 205 I HA -0.330 3.840 4.170 -0.000 0.000 0.237 205 I C 2.655 178.777 176.117 0.008 0.000 1.053 205 I CA 1.618 62.923 61.300 0.007 0.000 1.311 205 I CB -0.518 37.485 38.000 0.006 0.000 1.030 205 I HN 0.036 nan 8.210 nan 0.000 0.398 206 A N 0.506 123.331 122.820 0.009 0.000 1.927 206 A HA -0.255 4.065 4.320 -0.000 0.000 0.220 206 A C 2.349 179.939 177.584 0.009 0.000 1.185 206 A CA 2.161 54.204 52.037 0.010 0.000 0.639 206 A CB -1.156 17.852 19.000 0.013 0.000 0.820 206 A HN 0.487 nan 8.150 nan 0.000 0.451 207 I N -1.038 119.538 120.570 0.010 0.000 2.394 207 I HA -0.186 3.984 4.170 -0.000 0.000 0.251 207 I C 2.799 178.919 176.117 0.006 0.000 1.136 207 I CA 1.357 62.663 61.300 0.009 0.000 1.425 207 I CB -0.253 37.755 38.000 0.013 0.000 1.079 207 I HN 0.424 nan 8.210 nan 0.000 0.425 208 S N 0.418 116.122 115.700 0.007 0.000 2.355 208 S HA -0.217 4.253 4.470 -0.000 0.000 0.222 208 S C 1.871 176.473 174.600 0.004 0.000 1.031 208 S CA 1.459 59.662 58.200 0.005 0.000 0.993 208 S CB -0.095 63.108 63.200 0.006 0.000 0.859 208 S HN 0.456 nan 8.310 nan 0.000 0.453 209 Q N 0.230 120.032 119.800 0.004 0.000 2.444 209 Q HA 0.167 4.507 4.340 -0.000 0.000 0.206 209 Q C -0.393 175.609 176.000 0.003 0.000 0.948 209 Q CA 0.075 55.880 55.803 0.004 0.000 0.946 209 Q CB 0.089 28.830 28.738 0.005 0.000 1.027 209 Q HN 0.467 nan 8.270 nan 0.000 0.513 210 K N 1.298 121.700 120.400 0.002 0.000 3.148 210 K HA -0.205 4.114 4.320 -0.000 0.000 0.267 210 K C -0.755 175.846 176.600 0.003 0.000 0.996 210 K CA 0.755 57.042 56.287 -0.000 0.000 0.737 210 K CB -1.409 31.089 32.500 -0.004 0.000 1.308 210 K HN 0.173 nan 8.250 nan 0.000 0.470 211 D N -0.086 120.318 120.400 0.006 0.000 2.540 211 D HA 0.421 5.061 4.640 -0.000 0.000 0.251 211 D C 1.071 177.379 176.300 0.013 0.000 1.159 211 D CA 0.171 54.177 54.000 0.010 0.000 0.974 211 D CB 0.702 41.509 40.800 0.011 0.000 0.996 211 D HN 0.244 nan 8.370 nan 0.000 0.512 212 A N 3.299 126.127 122.820 0.014 0.000 2.024 212 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 212 A C 1.852 179.451 177.584 0.025 0.000 1.164 212 A CA 1.262 53.310 52.037 0.018 0.000 0.643 212 A CB -0.240 18.773 19.000 0.021 0.000 0.806 212 A HN 0.631 nan 8.150 nan 0.000 0.451 213 E N -0.507 119.709 120.200 0.026 0.000 2.028 213 E HA -0.087 4.263 4.350 -0.000 0.000 0.190 213 E C 2.269 178.885 176.600 0.026 0.000 0.984 213 E CA 0.881 57.299 56.400 0.029 0.000 0.800 213 E CB -0.732 28.985 29.700 0.028 0.000 0.758 213 E HN 0.522 nan 8.360 nan 0.000 0.448 214 G N 2.443 111.257 108.800 0.022 0.000 2.491 214 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.218 214 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.218 214 G C 1.643 176.556 174.900 0.022 0.000 1.180 214 G CA 1.109 46.222 45.100 0.021 0.000 0.774 214 G HN 0.161 nan 8.290 nan 0.000 0.562 215 L N 1.679 122.914 121.223 0.021 0.000 1.990 215 L HA 0.021 4.361 4.340 -0.000 0.000 0.213 215 L C 2.909 179.795 176.870 0.028 0.000 1.072 215 L CA 2.713 57.566 54.840 0.023 0.000 0.755 215 L CB -1.172 40.899 42.059 0.020 0.000 0.889 215 L HN 0.203 nan 8.230 nan 0.000 0.432 216 G N -1.651 107.166 108.800 0.028 0.000 2.513 216 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.219 216 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.219 216 G C 1.498 176.419 174.900 0.034 0.000 1.160 216 G CA 1.004 46.122 45.100 0.030 0.000 0.767 216 G HN 0.563 nan 8.290 nan 0.000 0.571 217 Q N -0.249 119.571 119.800 0.034 0.000 2.061 217 Q HA -0.081 4.259 4.340 -0.000 0.000 0.204 217 Q C 2.677 178.704 176.000 0.044 0.000 0.984 217 Q CA 1.460 57.285 55.803 0.037 0.000 0.846 217 Q CB -0.253 28.505 28.738 0.032 0.000 0.902 217 Q HN 0.614 nan 8.270 nan 0.000 0.421 218 I N 0.446 121.041 120.570 0.040 0.000 2.208 218 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 218 I C 2.114 178.267 176.117 0.060 0.000 1.097 218 I CA 1.058 62.385 61.300 0.044 0.000 1.363 218 I CB -0.448 37.570 38.000 0.029 0.000 1.051 218 I HN 0.243 nan 8.210 nan 0.000 0.413 219 L N 0.066 121.323 121.223 0.057 0.000 2.017 219 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 219 L C 2.770 179.700 176.870 0.099 0.000 1.073 219 L CA 1.282 56.165 54.840 0.072 0.000 0.745 219 L CB -0.728 41.365 42.059 0.056 0.000 0.894 219 L HN 0.192 nan 8.230 nan 0.000 0.432 220 S N -0.598 115.151 115.700 0.080 0.000 2.365 220 S HA -0.231 4.238 4.470 -0.000 0.000 0.225 220 S C 1.956 176.635 174.600 0.131 0.000 1.039 220 S CA 1.229 59.485 58.200 0.093 0.000 1.033 220 S CB -0.284 62.951 63.200 0.058 0.000 0.887 220 S HN 0.415 nan 8.310 nan 0.000 0.447 221 Q N 0.896 120.761 119.800 0.109 0.000 2.077 221 Q HA -0.139 4.201 4.340 -0.000 0.000 0.206 221 Q C 2.618 178.743 176.000 0.207 0.000 0.989 221 Q CA 1.605 57.486 55.803 0.131 0.000 0.853 221 Q CB -0.683 28.138 28.738 0.138 0.000 0.907 221 Q HN 0.603 nan 8.270 nan 0.000 0.418 222 A N 0.465 123.396 122.820 0.185 0.000 1.948 222 A HA -0.272 4.048 4.320 -0.000 0.000 0.220 222 A C 1.865 179.570 177.584 0.203 0.000 1.177 222 A CA 2.154 54.302 52.037 0.184 0.000 0.636 222 A CB -0.888 18.184 19.000 0.120 0.000 0.815 222 A HN 0.508 nan 8.150 nan 0.000 0.449 223 H N -0.339 118.795 119.070 0.105 0.000 2.389 223 H HA 0.033 4.589 4.556 -0.000 0.000 0.299 223 H C 1.729 177.095 175.328 0.064 0.000 1.081 223 H CA 1.763 57.861 56.048 0.085 0.000 1.345 223 H CB -0.200 29.595 29.762 0.055 0.000 1.393 223 H HN 0.399 nan 8.280 nan 0.000 0.520 224 L N -0.828 120.392 121.223 -0.004 0.000 2.017 224 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 224 L C 2.304 179.073 176.870 -0.170 0.000 1.073 224 L CA 1.687 56.448 54.840 -0.132 0.000 0.745 224 L CB -0.522 41.435 42.059 -0.170 0.000 0.894 224 L HN 0.433 nan 8.230 nan 0.000 0.432 225 H N -0.550 118.546 119.070 0.043 0.000 2.387 225 H HA -0.122 4.433 4.556 -0.000 0.000 0.299 225 H C 2.283 177.745 175.328 0.222 0.000 1.090 225 H CA 1.226 57.365 56.048 0.152 0.000 1.332 225 H CB -0.034 29.820 29.762 0.154 0.000 1.386 225 H HN 0.175 nan 8.280 nan 0.000 0.516 226 L N 0.352 121.725 121.223 0.250 0.000 2.093 226 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 226 L C 2.509 179.294 176.870 -0.141 0.000 1.085 226 L CA 1.206 56.114 54.840 0.114 0.000 0.755 226 L CB -0.239 41.861 42.059 0.068 0.000 0.904 226 L HN 0.223 nan 8.230 nan 0.000 0.435 227 K N 0.358 120.609 120.400 -0.249 0.000 2.026 227 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 227 K C 1.920 178.427 176.600 -0.154 0.000 1.048 227 K CA 1.564 57.704 56.287 -0.246 0.000 0.929 227 K CB 0.027 32.348 32.500 -0.298 0.000 0.713 227 K HN 0.351 nan 8.250 nan 0.000 0.439 228 E N 0.542 120.671 120.200 -0.118 0.000 2.038 228 E HA -0.225 4.124 4.350 -0.000 0.000 0.195 228 E C 2.002 178.524 176.600 -0.131 0.000 1.000 228 E CA 1.224 57.569 56.400 -0.091 0.000 0.803 228 E CB -0.258 29.415 29.700 -0.045 0.000 0.750 228 E HN 0.251 nan 8.360 nan 0.000 0.448 229 I N 0.264 120.712 120.570 -0.203 0.000 2.657 229 I HA -0.104 4.066 4.170 -0.000 0.000 0.261 229 I C 1.211 177.139 176.117 -0.314 0.000 1.212 229 I CA 1.525 62.602 61.300 -0.373 0.000 1.453 229 I CB -0.325 37.114 38.000 -0.934 0.000 1.092 229 I HN 0.304 nan 8.210 nan 0.000 0.452 230 G N -0.262 108.392 108.800 -0.242 0.000 2.140 230 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.211 230 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.211 230 G C 0.658 175.440 174.900 -0.197 0.000 1.013 230 G CA 0.356 45.343 45.100 -0.189 0.000 0.705 230 G HN 0.960 nan 8.290 nan 0.000 0.508 231 V N -2.612 117.157 119.914 -0.242 0.000 3.276 231 V HA 0.683 4.803 4.120 -0.000 0.000 0.319 231 V C 1.188 177.217 176.094 -0.109 0.000 1.427 231 V CA 0.903 63.071 62.300 -0.222 0.000 1.102 231 V CB 0.362 31.913 31.823 -0.454 0.000 1.020 231 V HN 0.605 nan 8.190 nan 0.000 0.456 232 S N 1.257 116.903 115.700 -0.091 0.000 2.481 232 S HA 0.796 5.266 4.470 -0.000 0.000 0.267 232 S C 0.392 175.002 174.600 0.017 0.000 1.174 232 S CA 0.462 58.651 58.200 -0.018 0.000 1.027 232 S CB 1.305 64.473 63.200 -0.055 0.000 1.117 232 S HN 1.314 nan 8.310 nan 0.000 0.495 233 S N -0.907 114.826 115.700 0.056 0.000 2.588 233 S HA 0.427 4.897 4.470 -0.000 0.000 0.269 233 S C 0.489 175.125 174.600 0.060 0.000 1.157 233 S CA -0.828 57.401 58.200 0.049 0.000 0.824 233 S CB 0.398 63.635 63.200 0.062 0.000 1.126 233 S HN 0.524 nan 8.310 nan 0.000 0.464 234 L N 0.714 121.963 121.223 0.043 0.000 2.056 234 L HA -0.065 4.275 4.340 -0.000 0.000 0.207 234 L C 2.518 179.418 176.870 0.049 0.000 1.078 234 L CA 1.603 56.469 54.840 0.043 0.000 0.749 234 L CB -0.668 41.408 42.059 0.029 0.000 0.901 234 L HN 0.754 nan 8.230 nan 0.000 0.433 235 E N 0.372 120.602 120.200 0.050 0.000 2.058 235 E HA -0.212 4.137 4.350 -0.000 0.000 0.194 235 E C 2.271 178.901 176.600 0.050 0.000 0.997 235 E CA 1.525 57.954 56.400 0.048 0.000 0.801 235 E CB -0.371 29.361 29.700 0.052 0.000 0.746 235 E HN 0.446 nan 8.360 nan 0.000 0.450 236 A N 1.345 124.205 122.820 0.067 0.000 1.883 236 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 236 A C 1.741 179.360 177.584 0.059 0.000 1.186 236 A CA 1.977 54.059 52.037 0.075 0.000 0.624 236 A CB -0.665 18.412 19.000 0.129 0.000 0.822 236 A HN 0.143 nan 8.150 nan 0.000 0.444 237 D N 0.288 120.752 120.400 0.107 0.000 2.104 237 D HA -0.141 4.499 4.640 -0.000 0.000 0.194 237 D C 2.468 178.788 176.300 0.034 0.000 0.994 237 D CA 1.972 56.039 54.000 0.111 0.000 0.830 237 D CB -0.531 40.353 40.800 0.140 0.000 0.959 237 D HN 0.592 nan 8.370 nan 0.000 0.452 238 S N 0.273 115.994 115.700 0.035 0.000 2.423 238 S HA -0.049 4.421 4.470 -0.000 0.000 0.231 238 S C 2.254 176.863 174.600 0.014 0.000 1.014 238 S CA 0.376 58.591 58.200 0.025 0.000 0.965 238 S CB -0.540 62.678 63.200 0.029 0.000 0.785 238 S HN 0.213 nan 8.310 nan 0.000 0.495 239 L N 0.863 122.089 121.223 0.006 0.000 2.109 239 L HA 0.006 4.345 4.340 -0.000 0.000 0.207 239 L C 2.615 179.468 176.870 -0.028 0.000 1.086 239 L CA 0.727 55.565 54.840 -0.002 0.000 0.760 239 L CB -0.495 41.563 42.059 -0.001 0.000 0.910 239 L HN 0.250 nan 8.230 nan 0.000 0.437 240 V N -0.223 119.643 119.914 -0.081 0.000 2.358 240 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 240 V C 2.329 178.384 176.094 -0.066 0.000 1.047 240 V CA 1.665 63.882 62.300 -0.138 0.000 1.035 240 V CB -0.317 31.285 31.823 -0.368 0.000 0.658 240 V HN 0.421 nan 8.190 nan 0.000 0.452 241 E N -0.217 119.961 120.200 -0.037 0.000 2.085 241 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 241 E C 2.299 178.917 176.600 0.030 0.000 0.994 241 E CA 1.930 58.329 56.400 -0.001 0.000 0.801 241 E CB -0.184 29.522 29.700 0.011 0.000 0.743 241 E HN 0.577 nan 8.360 nan 0.000 0.453 242 T N 0.340 114.925 114.554 0.051 0.000 2.821 242 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 242 T C 1.829 176.639 174.700 0.183 0.000 1.046 242 T CA 1.021 63.199 62.100 0.129 0.000 1.139 242 T CB -0.246 68.684 68.868 0.103 0.000 0.871 242 T HN 0.274 nan 8.240 nan 0.000 0.454 243 A N 1.527 124.393 122.820 0.077 0.000 1.851 243 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 243 A C 2.300 179.934 177.584 0.084 0.000 1.195 243 A CA 1.446 53.516 52.037 0.055 0.000 0.622 243 A CB -1.012 17.983 19.000 -0.008 0.000 0.831 243 A HN 0.467 nan 8.150 nan 0.000 0.444 244 L N 0.491 121.741 121.223 0.045 0.000 2.046 244 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 244 L C 2.683 179.577 176.870 0.040 0.000 1.077 244 L CA 1.578 56.441 54.840 0.037 0.000 0.747 244 L CB -0.476 41.591 42.059 0.013 0.000 0.896 244 L HN 0.592 nan 8.230 nan 0.000 0.432 245 S N -2.377 113.337 115.700 0.025 0.000 2.660 245 S HA -0.119 4.351 4.470 -0.000 0.000 0.228 245 S C 0.906 175.386 174.600 -0.200 0.000 0.966 245 S CA 0.465 58.623 58.200 -0.070 0.000 0.940 245 S CB -0.542 62.600 63.200 -0.095 0.000 0.773 245 S HN 0.520 nan 8.310 nan 0.000 0.535 246 H N -0.057 119.042 119.070 0.049 0.000 2.767 246 H HA 0.443 4.999 4.556 -0.000 0.000 0.260 246 H C 1.265 176.704 175.328 0.185 0.000 1.172 246 H CA 0.069 56.168 56.048 0.086 0.000 1.048 246 H CB 0.707 30.519 29.762 0.082 0.000 1.697 246 H HN 0.449 nan 8.280 nan 0.000 0.606 247 G N 0.551 109.475 108.800 0.207 0.000 2.132 247 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.228 247 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.228 247 G C 0.387 175.454 174.900 0.278 0.000 1.000 247 G CA 0.010 45.251 45.100 0.235 0.000 0.693 247 G HN 0.624 nan 8.290 nan 0.000 0.515 248 A N -0.185 122.713 122.820 0.130 0.000 2.488 248 A HA 0.659 4.979 4.320 -0.000 0.000 0.249 248 A C 1.633 179.240 177.584 0.038 0.000 1.083 248 A CA 0.428 52.467 52.037 0.003 0.000 0.768 248 A CB 0.238 19.223 19.000 -0.024 0.000 1.017 248 A HN 0.835 nan 8.150 nan 0.000 0.496 249 L N 2.019 123.260 121.223 0.029 0.000 2.187 249 L HA -0.008 4.332 4.340 -0.000 0.000 0.213 249 L C 1.377 178.265 176.870 0.030 0.000 1.100 249 L CA 1.409 56.274 54.840 0.042 0.000 0.765 249 L CB -0.434 41.650 42.059 0.041 0.000 0.904 249 L HN 0.904 nan 8.230 nan 0.000 0.437 250 G N -1.922 106.888 108.800 0.016 0.000 2.489 250 G HA2 0.633 4.593 3.960 -0.000 0.000 0.291 250 G HA3 0.633 4.593 3.960 -0.000 0.000 0.291 250 G C -2.166 172.734 174.900 0.001 0.000 1.487 250 G CA 0.090 45.200 45.100 0.017 0.000 0.795 250 G HN 0.110 nan 8.290 nan 0.000 0.513 251 A N 0.280 123.095 122.820 -0.007 0.000 2.589 251 A HA 0.971 5.291 4.320 -0.000 0.000 0.296 251 A C -0.635 176.909 177.584 -0.066 0.000 1.062 251 A CA -0.117 51.896 52.037 -0.040 0.000 0.686 251 A CB 2.008 20.965 19.000 -0.070 0.000 1.282 251 A HN 1.652 nan 8.150 nan 0.000 0.404 252 K N 0.120 120.486 120.400 -0.056 0.000 2.617 252 K HA 0.700 5.020 4.320 -0.000 0.000 0.293 252 K C -0.595 176.049 176.600 0.073 0.000 1.034 252 K CA -0.849 55.446 56.287 0.012 0.000 0.884 252 K CB 1.016 33.632 32.500 0.193 0.000 1.541 252 K HN 1.061 nan 8.250 nan 0.000 0.409 253 M N 0.147 119.925 119.600 0.296 0.000 2.291 253 M HA 0.489 4.969 4.480 -0.000 0.000 0.324 253 M C -0.213 176.182 176.300 0.159 0.000 1.148 253 M CA -0.110 55.312 55.300 0.203 0.000 1.104 253 M CB 1.617 34.377 32.600 0.268 0.000 1.483 253 M HN 0.561 nan 8.290 nan 0.000 0.467 254 S N 0.683 116.449 115.700 0.111 0.000 2.541 254 S HA 0.899 5.369 4.470 -0.000 0.000 0.280 254 S C -0.240 174.401 174.600 0.069 0.000 1.112 254 S CA 0.345 58.599 58.200 0.090 0.000 0.925 254 S CB 1.252 64.491 63.200 0.066 0.000 1.067 254 S HN 1.731 nan 8.310 nan 0.000 0.479 255 G N 2.876 111.711 108.800 0.059 0.000 2.445 255 G HA2 0.001 3.961 3.960 -0.000 0.000 0.212 255 G HA3 0.001 3.961 3.960 -0.000 0.000 0.212 255 G C 0.707 175.635 174.900 0.048 0.000 1.217 255 G CA 0.091 45.204 45.100 0.021 0.000 1.002 255 G HN 1.648 nan 8.290 nan 0.000 0.574 256 G N 0.226 109.041 108.800 0.024 0.000 2.572 256 G HA2 0.549 4.508 3.960 -0.000 0.000 0.216 256 G HA3 0.549 4.508 3.960 -0.000 0.000 0.216 256 G C 1.660 176.724 174.900 0.275 0.000 1.133 256 G CA 1.839 46.991 45.100 0.087 0.000 0.791 256 G HN 2.650 nan 8.290 nan 0.000 0.538 257 G N -0.307 108.595 108.800 0.169 0.000 2.698 257 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.225 257 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.225 257 G C 0.392 175.354 174.900 0.104 0.000 1.345 257 G CA -0.542 44.639 45.100 0.134 0.000 0.871 257 G HN 1.122 nan 8.290 nan 0.000 0.540 258 L N -0.738 120.535 121.223 0.083 0.000 3.742 258 L HA -0.042 4.298 4.340 -0.000 0.000 0.431 258 L C 1.512 178.481 176.870 0.164 0.000 1.220 258 L CA 1.590 56.495 54.840 0.108 0.000 0.863 258 L CB -1.946 40.191 42.059 0.130 0.000 1.751 258 L HN 2.741 nan 8.230 nan 0.000 0.922 259 G N -2.528 106.336 108.800 0.107 0.000 2.293 259 G HA2 0.479 4.439 3.960 -0.000 0.000 0.282 259 G HA3 0.479 4.439 3.960 -0.000 0.000 0.282 259 G C 0.207 175.130 174.900 0.039 0.000 1.299 259 G CA -0.119 45.034 45.100 0.088 0.000 1.018 259 G HN 1.515 nan 8.290 nan 0.000 0.478 260 G N -1.948 106.850 108.800 -0.004 0.000 2.512 260 G HA2 0.190 4.150 3.960 -0.000 0.000 0.240 260 G HA3 0.190 4.150 3.960 -0.000 0.000 0.240 260 G C 0.451 175.360 174.900 0.015 0.000 1.246 260 G CA 0.688 45.774 45.100 -0.024 0.000 0.919 260 G HN 2.189 nan 8.290 nan 0.000 0.577 261 C N 0.035 119.348 119.300 0.021 0.000 2.505 261 C HA 0.898 5.358 4.460 -0.000 0.000 0.358 261 C C 0.332 175.352 174.990 0.049 0.000 1.226 261 C CA -0.820 58.220 59.018 0.036 0.000 1.900 261 C CB 1.109 28.869 27.740 0.034 0.000 2.306 261 C HN 0.685 nan 8.230 nan 0.000 0.512 262 I N 1.699 122.294 120.570 0.042 0.000 2.740 262 I HA 0.623 4.793 4.170 -0.000 0.000 0.303 262 I C -0.225 175.911 176.117 0.032 0.000 1.044 262 I CA -0.610 60.708 61.300 0.030 0.000 1.064 262 I CB 1.717 39.720 38.000 0.005 0.000 1.249 262 I HN 0.729 nan 8.210 nan 0.000 0.433 263 I N 1.441 122.027 120.570 0.026 0.000 2.689 263 I HA 0.943 5.113 4.170 -0.000 0.000 0.299 263 I C -0.633 175.488 176.117 0.006 0.000 1.059 263 I CA -0.734 60.584 61.300 0.030 0.000 1.055 263 I CB 2.250 40.278 38.000 0.045 0.000 1.243 263 I HN 0.546 nan 8.210 nan 0.000 0.425 264 A N 4.893 127.712 122.820 -0.001 0.000 2.449 264 A HA 0.804 5.123 4.320 -0.000 0.000 0.302 264 A C -1.551 176.020 177.584 -0.022 0.000 1.048 264 A CA -0.575 51.448 52.037 -0.023 0.000 0.708 264 A CB 1.821 20.793 19.000 -0.048 0.000 1.274 264 A HN 0.725 nan 8.150 nan 0.000 0.410 265 L N 2.524 123.735 121.223 -0.021 0.000 2.309 265 L HA 0.840 5.180 4.340 -0.000 0.000 0.282 265 L C -0.692 176.156 176.870 -0.038 0.000 1.036 265 L CA -0.089 54.745 54.840 -0.009 0.000 0.806 265 L CB 1.533 43.599 42.059 0.010 0.000 1.220 265 L HN 0.562 nan 8.230 nan 0.000 0.429 266 V N 2.367 122.275 119.914 -0.009 0.000 3.216 266 V HA 0.444 4.564 4.120 -0.000 0.000 0.302 266 V C 0.285 176.459 176.094 0.132 0.000 1.286 266 V CA 0.002 62.294 62.300 -0.012 0.000 1.048 266 V CB 2.223 33.923 31.823 -0.205 0.000 1.081 266 V HN 0.789 nan 8.190 nan 0.000 0.442 267 T N -2.373 112.289 114.554 0.180 0.000 3.040 267 T HA 0.275 4.625 4.350 -0.000 0.000 0.266 267 T C 0.224 175.102 174.700 0.296 0.000 1.005 267 T CA -0.068 62.157 62.100 0.210 0.000 0.906 267 T CB -0.152 68.791 68.868 0.125 0.000 1.082 267 T HN 0.560 nan 8.240 nan 0.000 0.531 268 N N 0.606 119.468 118.700 0.270 0.000 2.249 268 N HA 0.258 4.998 4.740 -0.000 0.000 0.296 268 N C 0.314 175.748 175.510 -0.128 0.000 1.051 268 N CA -0.498 52.646 53.050 0.157 0.000 0.815 268 N CB 2.453 41.014 38.487 0.122 0.000 1.487 268 N HN 0.023 nan 8.380 nan 0.000 0.475 269 L N 3.809 124.833 121.223 -0.333 0.000 2.056 269 L HA -0.022 4.318 4.340 -0.000 0.000 0.207 269 L C 1.959 178.641 176.870 -0.313 0.000 1.078 269 L CA 2.093 56.547 54.840 -0.643 0.000 0.749 269 L CB -0.931 40.878 42.059 -0.417 0.000 0.901 269 L HN 0.700 nan 8.230 nan 0.000 0.433 270 T N -1.525 112.941 114.554 -0.145 0.000 2.684 270 T HA -0.293 4.057 4.350 -0.000 0.000 0.267 270 T C 1.802 176.483 174.700 -0.031 0.000 1.036 270 T CA 1.884 63.935 62.100 -0.083 0.000 1.148 270 T CB -0.596 68.243 68.868 -0.048 0.000 0.863 270 T HN 0.601 nan 8.240 nan 0.000 0.436 271 H N 0.534 119.531 119.070 -0.123 0.000 2.352 271 H HA -0.097 4.459 4.556 -0.000 0.000 0.299 271 H C 2.430 177.684 175.328 -0.123 0.000 1.097 271 H CA 1.016 57.010 56.048 -0.090 0.000 1.311 271 H CB -0.107 29.624 29.762 -0.052 0.000 1.377 271 H HN 0.382 nan 8.280 nan 0.000 0.504 272 A N 0.699 123.436 122.820 -0.138 0.000 1.858 272 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 272 A C 2.294 179.767 177.584 -0.184 0.000 1.190 272 A CA 1.754 53.648 52.037 -0.238 0.000 0.617 272 A CB -0.633 18.118 19.000 -0.415 0.000 0.827 272 A HN 0.582 nan 8.150 nan 0.000 0.443 273 Q N -0.991 118.697 119.800 -0.186 0.000 2.124 273 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 273 Q C 2.162 178.103 176.000 -0.098 0.000 0.977 273 Q CA 1.340 57.058 55.803 -0.142 0.000 0.850 273 Q CB -0.183 28.474 28.738 -0.136 0.000 0.901 273 Q HN 0.758 nan 8.270 nan 0.000 0.429 274 E N 0.606 120.766 120.200 -0.067 0.000 2.058 274 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 274 E C 1.966 178.513 176.600 -0.088 0.000 0.997 274 E CA 0.835 57.205 56.400 -0.049 0.000 0.801 274 E CB 0.057 29.765 29.700 0.012 0.000 0.746 274 E HN 0.185 nan 8.360 nan 0.000 0.450 275 L N 0.807 121.980 121.223 -0.083 0.000 2.017 275 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 275 L C 2.392 179.189 176.870 -0.121 0.000 1.073 275 L CA 2.042 56.806 54.840 -0.126 0.000 0.745 275 L CB -0.932 41.043 42.059 -0.140 0.000 0.894 275 L HN 0.112 nan 8.230 nan 0.000 0.432 276 A N -0.996 121.763 122.820 -0.101 0.000 1.877 276 A HA -0.247 4.073 4.320 -0.000 0.000 0.216 276 A C 2.148 179.692 177.584 -0.068 0.000 1.186 276 A CA 1.830 53.823 52.037 -0.073 0.000 0.620 276 A CB -0.590 18.367 19.000 -0.071 0.000 0.822 276 A HN 0.537 nan 8.150 nan 0.000 0.443 277 E N -0.893 119.261 120.200 -0.077 0.000 2.023 277 E HA -0.245 4.104 4.350 -0.000 0.000 0.196 277 E C 2.325 178.876 176.600 -0.082 0.000 1.003 277 E CA 1.447 57.807 56.400 -0.067 0.000 0.809 277 E CB -0.196 29.464 29.700 -0.067 0.000 0.755 277 E HN 0.317 nan 8.360 nan 0.000 0.449 278 R N 0.664 121.081 120.500 -0.137 0.000 2.119 278 R HA -0.160 4.180 4.340 -0.000 0.000 0.246 278 R C 2.215 178.445 176.300 -0.117 0.000 1.146 278 R CA 1.281 57.265 56.100 -0.193 0.000 0.962 278 R CB -0.733 29.298 30.300 -0.448 0.000 0.863 278 R HN 0.213 nan 8.270 nan 0.000 0.442 279 L N -0.298 120.869 121.223 -0.094 0.000 2.005 279 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 279 L C 2.240 179.097 176.870 -0.021 0.000 1.072 279 L CA 1.546 56.359 54.840 -0.045 0.000 0.744 279 L CB -0.470 41.568 42.059 -0.035 0.000 0.895 279 L HN 0.257 nan 8.230 nan 0.000 0.433 280 E N -0.092 120.096 120.200 -0.020 0.000 2.085 280 E HA -0.305 4.045 4.350 -0.000 0.000 0.194 280 E C 2.074 178.671 176.600 -0.005 0.000 0.994 280 E CA 1.374 57.772 56.400 -0.004 0.000 0.801 280 E CB -0.118 29.581 29.700 -0.002 0.000 0.743 280 E HN 0.423 nan 8.360 nan 0.000 0.453 281 E N 0.927 121.117 120.200 -0.016 0.000 2.130 281 E HA -0.266 4.084 4.350 -0.000 0.000 0.196 281 E C 1.758 178.358 176.600 0.001 0.000 0.998 281 E CA 1.224 57.618 56.400 -0.010 0.000 0.806 281 E CB 0.068 29.755 29.700 -0.022 0.000 0.738 281 E HN -0.087 nan 8.360 nan 0.000 0.459 282 K N -1.451 118.949 120.400 0.000 0.000 2.525 282 K HA 0.005 4.325 4.320 -0.000 0.000 0.192 282 K C 0.733 177.343 176.600 0.016 0.000 1.029 282 K CA 0.846 57.141 56.287 0.013 0.000 1.029 282 K CB 0.483 32.994 32.500 0.018 0.000 0.814 282 K HN 0.295 nan 8.250 nan 0.000 0.503 283 G N -1.715 107.093 108.800 0.014 0.000 2.273 283 G HA2 -0.134 3.825 3.960 -0.000 0.000 0.162 283 G HA3 -0.134 3.825 3.960 -0.000 0.000 0.162 283 G C -0.023 174.892 174.900 0.024 0.000 1.006 283 G CA -0.254 44.858 45.100 0.020 0.000 0.704 283 G HN 0.415 nan 8.290 nan 0.000 0.487 284 A N 0.581 123.413 122.820 0.021 0.000 2.488 284 A HA 0.631 4.951 4.320 -0.000 0.000 0.249 284 A C 1.641 179.244 177.584 0.031 0.000 1.083 284 A CA 0.684 52.737 52.037 0.027 0.000 0.768 284 A CB 0.827 19.840 19.000 0.023 0.000 1.017 284 A HN 0.934 nan 8.150 nan 0.000 0.496 285 V N 2.114 122.051 119.914 0.038 0.000 2.667 285 V HA -0.073 4.047 4.120 -0.000 0.000 0.252 285 V C 1.128 177.249 176.094 0.045 0.000 1.065 285 V CA 1.749 64.074 62.300 0.040 0.000 1.083 285 V CB -0.855 30.996 31.823 0.047 0.000 0.692 285 V HN 0.864 nan 8.190 nan 0.000 0.468 286 Q N -1.306 118.526 119.800 0.052 0.000 2.522 286 Q HA 0.471 4.810 4.340 -0.000 0.000 0.285 286 Q C -1.064 174.985 176.000 0.083 0.000 0.982 286 Q CA -0.263 55.581 55.803 0.069 0.000 0.805 286 Q CB 2.911 31.693 28.738 0.075 0.000 1.457 286 Q HN 0.438 nan 8.270 nan 0.000 0.394 287 T N -2.178 112.442 114.554 0.109 0.000 2.883 287 T HA 0.774 5.124 4.350 -0.000 0.000 0.296 287 T C -1.370 173.473 174.700 0.239 0.000 1.117 287 T CA -0.746 61.427 62.100 0.122 0.000 1.006 287 T CB 2.261 71.159 68.868 0.050 0.000 1.191 287 T HN 0.629 nan 8.240 nan 0.000 0.508 288 W N 1.352 122.651 121.300 -0.001 0.000 3.479 288 W HA 0.557 5.217 4.660 -0.000 0.000 0.304 288 W C -2.750 173.776 176.519 0.011 0.000 1.243 288 W CA -1.335 56.014 57.345 0.005 0.000 1.202 288 W CB 1.207 30.672 29.460 0.009 0.000 1.346 288 W HN 0.773 nan 8.180 nan 0.000 0.539 289 I N 4.147 124.202 120.570 -0.858 0.000 2.355 289 I HA 0.147 4.317 4.170 -0.000 0.000 0.288 289 I C -0.293 175.488 176.117 -0.561 0.000 0.999 289 I CA -0.413 60.578 61.300 -0.515 0.000 1.163 289 I CB 1.881 39.656 38.000 -0.375 0.000 1.316 289 I HN 0.282 nan 8.210 nan 0.000 0.454 290 E N 4.310 124.432 120.200 -0.130 0.000 2.195 290 E HA 0.428 4.778 4.350 -0.000 0.000 0.271 290 E C -0.878 175.734 176.600 0.020 0.000 0.923 290 E CA -0.392 56.029 56.400 0.035 0.000 0.790 290 E CB 1.620 31.449 29.700 0.216 0.000 1.155 290 E HN 0.468 nan 8.360 nan 0.000 0.402 291 S N 2.962 118.648 115.700 -0.023 0.000 2.580 291 S HA 0.487 4.957 4.470 -0.000 0.000 0.274 291 S C -0.345 174.178 174.600 -0.128 0.000 1.329 291 S CA -0.344 57.759 58.200 -0.163 0.000 1.036 291 S CB 0.211 63.327 63.200 -0.141 0.000 0.919 291 S HN 0.426 nan 8.310 nan 0.000 0.515 292 L N 0.000 121.102 121.223 -0.202 0.000 2.949 292 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 292 L CA 0.000 54.767 54.840 -0.121 0.000 0.813 292 L CB 0.000 42.008 42.059 -0.084 0.000 0.961 292 L HN 0.000 nan 8.230 nan 0.000 0.502