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 3kgg_1_A DATA FIRST_RESID 2 DATA SEQUENCE EIPVIEPLFT KVTEDIPGAE GPVFDKNGDF YIVAPEVEVN GKPAGEILRI DATA SEQUENCE DLKTGKKTVI CKPEVNGYGG IPAGCQCDRD ANQLFVADMR LGLLVVQTDG DATA SEQUENCE TFEEIAKKDS EGRRMQGCND CAFDYEGNLW ITAPAGEVAP ADYTRSMQEK DATA SEQUENCE FGSIYCFTTD GQMIQVDTAF QFPNGIAVRH MNDGRPYQLI VAETPTKKLW DATA SEQUENCE SYDIKGPAKI ENKKVWGHIP GTHEGGADGM DFDEDNNLLV ANWGSSHIEV DATA SEQUENCE FGPDGGQPKM RIRCPFEKPS NLHFKPQTKT IFVTEHENNA VWKFEWQRNG DATA SEQUENCE KKQYCETLKF GIF 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.574 176.600 -0.043 0.000 1.382 2 E CA 0.000 56.376 56.400 -0.039 0.000 0.976 2 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 3 I N 3.819 124.357 120.570 -0.053 0.000 2.389 3 I HA 0.356 4.527 4.170 0.001 0.000 0.288 3 I C -1.916 174.175 176.117 -0.043 0.000 0.999 3 I CA -2.153 59.114 61.300 -0.057 0.000 1.129 3 I CB 1.239 39.187 38.000 -0.087 0.000 1.288 3 I HN 0.185 nan 8.210 nan 0.000 0.444 4 P HA 0.102 nan 4.420 nan 0.000 0.266 4 P C -0.828 176.475 177.300 0.006 0.000 1.195 4 P CA 0.015 63.112 63.100 -0.005 0.000 0.768 4 P CB 1.214 32.918 31.700 0.007 0.000 0.838 5 V N 4.369 124.292 119.914 0.014 0.000 2.588 5 V HA 0.451 4.571 4.120 0.001 0.000 0.304 5 V C 0.505 176.623 176.094 0.040 0.000 1.042 5 V CA -0.784 61.537 62.300 0.035 0.000 0.877 5 V CB 1.722 33.567 31.823 0.038 0.000 0.996 5 V HN 0.526 nan 8.190 nan 0.000 0.425 6 I N 0.688 121.294 120.570 0.060 0.000 2.648 6 I HA 0.741 4.911 4.170 0.001 0.000 0.304 6 I C -0.451 175.680 176.117 0.023 0.000 1.009 6 I CA -0.526 60.806 61.300 0.053 0.000 1.114 6 I CB 2.329 40.389 38.000 0.100 0.000 1.293 6 I HN 0.611 nan 8.210 nan 0.000 0.449 7 E N 5.373 125.579 120.200 0.010 0.000 3.037 7 E HA 0.354 4.704 4.350 0.001 0.000 0.220 7 E C -2.380 174.238 176.600 0.030 0.000 1.142 7 E CA -1.611 54.781 56.400 -0.013 0.000 0.888 7 E CB 0.726 30.398 29.700 -0.045 0.000 1.329 7 E HN 0.581 nan 8.360 nan 0.000 0.409 8 P HA 0.096 nan 4.420 nan 0.000 0.274 8 P C -0.456 176.902 177.300 0.097 0.000 1.256 8 P CA -0.741 62.389 63.100 0.051 0.000 0.795 8 P CB 1.021 32.740 31.700 0.033 0.000 1.038 9 L N 1.380 122.650 121.223 0.079 0.000 2.361 9 L HA 0.306 4.646 4.340 0.001 0.000 0.278 9 L C -0.824 176.125 176.870 0.131 0.000 1.113 9 L CA 0.032 54.950 54.840 0.130 0.000 0.849 9 L CB -0.896 41.219 42.059 0.094 0.000 1.155 9 L HN 0.095 nan 8.230 nan 0.000 0.452 10 F N 3.181 123.181 119.950 0.083 0.000 2.415 10 F HA 0.475 5.003 4.527 0.001 0.000 0.348 10 F C 0.629 176.651 175.800 0.370 0.000 1.119 10 F CA -0.320 57.804 58.000 0.206 0.000 1.069 10 F CB 1.633 40.655 39.000 0.037 0.000 1.124 10 F HN 0.396 nan 8.300 nan 0.000 0.472 11 T N 3.483 118.323 114.554 0.477 0.000 2.779 11 T HA 0.247 4.598 4.350 0.001 0.000 0.280 11 T C -0.353 174.515 174.700 0.281 0.000 0.987 11 T CA -0.901 61.396 62.100 0.327 0.000 0.966 11 T CB 1.158 70.103 68.868 0.129 0.000 0.933 11 T HN 0.368 nan 8.240 nan 0.000 0.442 12 K N 2.635 123.040 120.400 0.009 0.000 2.412 12 K HA 0.248 4.569 4.320 0.001 0.000 0.281 12 K C 0.482 176.948 176.600 -0.224 0.000 1.027 12 K CA 0.051 56.032 56.287 -0.510 0.000 0.989 12 K CB 0.239 32.296 32.500 -0.739 0.000 0.935 12 K HN 0.325 nan 8.250 nan 0.000 0.475 13 V N 2.127 121.925 119.914 -0.193 0.000 2.627 13 V HA 0.145 4.266 4.120 0.001 0.000 0.239 13 V C 0.711 176.779 176.094 -0.042 0.000 1.077 13 V CA 1.029 63.315 62.300 -0.023 0.000 1.103 13 V CB 0.590 32.498 31.823 0.140 0.000 0.802 13 V HN 0.946 nan 8.190 nan 0.000 0.482 14 T N -0.403 114.101 114.554 -0.083 0.000 2.786 14 T HA 0.505 4.856 4.350 0.001 0.000 0.316 14 T C -1.835 172.801 174.700 -0.107 0.000 1.503 14 T CA -0.489 61.571 62.100 -0.066 0.000 1.019 14 T CB 2.075 70.948 68.868 0.009 0.000 1.415 14 T HN 0.619 nan 8.240 nan 0.000 0.496 15 E N 0.622 120.774 120.200 -0.080 0.000 2.433 15 E HA 0.556 4.906 4.350 0.001 0.000 0.264 15 E C -1.372 175.209 176.600 -0.032 0.000 0.960 15 E CA -0.951 55.408 56.400 -0.068 0.000 0.866 15 E CB 0.844 30.487 29.700 -0.095 0.000 1.615 15 E HN 0.530 nan 8.360 nan 0.000 0.442 16 D N -0.074 120.315 120.400 -0.019 0.000 2.775 16 D HA -0.133 4.508 4.640 0.001 0.000 0.235 16 D C -0.750 175.544 176.300 -0.010 0.000 1.120 16 D CA 0.839 54.832 54.000 -0.011 0.000 0.708 16 D CB -1.324 39.467 40.800 -0.015 0.000 1.084 16 D HN 0.410 nan 8.370 nan 0.000 0.434 17 I N 0.384 120.953 120.570 -0.002 0.000 2.502 17 I HA 0.190 4.361 4.170 0.001 0.000 0.276 17 I C -2.310 173.806 176.117 -0.001 0.000 1.057 17 I CA -1.851 59.448 61.300 -0.002 0.000 1.163 17 I CB 1.558 39.562 38.000 0.007 0.000 1.288 17 I HN -0.369 nan 8.210 nan 0.000 0.479 18 P HA -0.033 nan 4.420 nan 0.000 0.255 18 P C 0.969 178.223 177.300 -0.077 0.000 1.173 18 P CA 0.856 63.931 63.100 -0.041 0.000 0.780 18 P CB 0.287 31.963 31.700 -0.040 0.000 0.758 19 G N 3.254 111.958 108.800 -0.161 0.000 2.198 19 G HA2 -0.218 3.742 3.960 0.001 0.000 0.260 19 G HA3 -0.218 3.742 3.960 0.001 0.000 0.260 19 G C 0.480 175.344 174.900 -0.059 0.000 1.025 19 G CA -0.150 44.718 45.100 -0.387 0.000 0.769 19 G HN 0.847 nan 8.290 nan 0.000 0.507 20 A N -0.677 122.203 122.820 0.100 0.000 2.589 20 A HA 0.375 4.695 4.320 0.001 0.000 0.265 20 A C 0.794 178.549 177.584 0.285 0.000 0.973 20 A CA 1.736 53.878 52.037 0.175 0.000 0.902 20 A CB 0.141 19.245 19.000 0.174 0.000 0.846 20 A HN 0.608 nan 8.150 nan 0.000 0.489 21 E N 0.736 121.039 120.200 0.172 0.000 2.435 21 E HA 0.519 4.869 4.350 0.001 0.000 0.272 21 E C 0.460 177.102 176.600 0.069 0.000 1.031 21 E CA 0.071 56.571 56.400 0.165 0.000 0.872 21 E CB 1.489 31.302 29.700 0.189 0.000 1.588 21 E HN 1.680 nan 8.360 nan 0.000 0.460 22 G N 2.870 111.709 108.800 0.064 0.000 2.412 22 G HA2 -0.186 3.774 3.960 0.001 0.000 0.297 22 G HA3 -0.186 3.774 3.960 0.001 0.000 0.297 22 G C -2.300 172.559 174.900 -0.068 0.000 0.965 22 G CA 0.238 45.342 45.100 0.007 0.000 1.134 22 G HN 0.127 nan 8.290 nan 0.000 0.511 23 P HA 0.496 nan 4.420 nan 0.000 0.276 23 P C -0.121 177.030 177.300 -0.249 0.000 1.230 23 P CA -0.084 62.955 63.100 -0.102 0.000 0.776 23 P CB 2.228 34.091 31.700 0.271 0.000 0.888 24 V N 4.421 124.106 119.914 -0.381 0.000 3.147 24 V HA 0.550 4.670 4.120 0.001 0.000 0.299 24 V C -1.781 174.244 176.094 -0.114 0.000 1.302 24 V CA -0.773 61.303 62.300 -0.372 0.000 1.015 24 V CB 2.030 33.703 31.823 -0.249 0.000 1.086 24 V HN 0.251 nan 8.190 nan 0.000 0.437 25 F N 3.973 124.084 119.950 0.270 0.000 2.482 25 F HA 0.607 5.134 4.527 0.001 0.000 0.331 25 F C 0.281 176.244 175.800 0.272 0.000 1.115 25 F CA -0.487 57.713 58.000 0.333 0.000 0.955 25 F CB 1.656 40.844 39.000 0.312 0.000 1.136 25 F HN 0.784 nan 8.300 nan 0.000 0.452 26 D N 1.626 122.298 120.400 0.453 0.000 2.478 26 D HA 0.180 4.820 4.640 0.001 0.000 0.274 26 D C 0.567 177.023 176.300 0.259 0.000 1.234 26 D CA -0.467 53.714 54.000 0.302 0.000 1.069 26 D CB 0.588 41.549 40.800 0.269 0.000 1.113 26 D HN 0.449 nan 8.370 nan 0.000 0.571 27 K N -1.078 119.427 120.400 0.174 0.000 2.362 27 K HA -0.007 4.314 4.320 0.001 0.000 0.200 27 K C 0.906 177.578 176.600 0.120 0.000 1.046 27 K CA 0.659 57.020 56.287 0.123 0.000 0.952 27 K CB -0.136 32.410 32.500 0.077 0.000 0.753 27 K HN 0.306 nan 8.250 nan 0.000 0.466 28 N N -0.213 118.576 118.700 0.149 0.000 2.336 28 N HA 0.013 4.754 4.740 0.001 0.000 0.189 28 N C 0.891 176.489 175.510 0.146 0.000 1.113 28 N CA 0.883 54.009 53.050 0.127 0.000 0.858 28 N CB 1.250 39.811 38.487 0.124 0.000 0.970 28 N HN 0.349 nan 8.380 nan 0.000 0.471 29 G N 0.689 109.612 108.800 0.205 0.000 2.157 29 G HA2 -0.217 3.744 3.960 0.001 0.000 0.248 29 G HA3 -0.217 3.744 3.960 0.001 0.000 0.248 29 G C -0.353 174.764 174.900 0.360 0.000 0.979 29 G CA -0.166 45.079 45.100 0.241 0.000 0.650 29 G HN 0.244 nan 8.290 nan 0.000 0.529 30 D N -0.389 120.191 120.400 0.300 0.000 2.339 30 D HA 0.503 5.143 4.640 0.001 0.000 0.245 30 D C -0.133 176.256 176.300 0.147 0.000 1.115 30 D CA 0.052 54.151 54.000 0.166 0.000 0.917 30 D CB 0.908 41.724 40.800 0.027 0.000 1.192 30 D HN 0.045 nan 8.370 nan 0.000 0.428 31 F N 2.353 122.082 119.950 -0.369 0.000 2.436 31 F HA 0.358 4.885 4.527 0.001 0.000 0.340 31 F C -1.178 174.229 175.800 -0.655 0.000 1.113 31 F CA -0.655 56.947 58.000 -0.664 0.000 1.022 31 F CB 0.492 39.032 39.000 -0.766 0.000 1.128 31 F HN 0.155 nan 8.300 nan 0.000 0.466 32 Y N 5.921 125.656 120.300 -0.942 0.000 2.576 32 Y HA 0.719 5.270 4.550 0.001 0.000 0.346 32 Y C -0.234 175.118 175.900 -0.914 0.000 1.018 32 Y CA -1.299 56.367 58.100 -0.724 0.000 1.050 32 Y CB 1.796 40.035 38.460 -0.369 0.000 1.280 32 Y HN 0.582 nan 8.280 nan 0.000 0.474 33 I N -0.861 119.469 120.570 -0.399 0.000 3.181 33 I HA 0.894 5.064 4.170 0.001 0.000 0.311 33 I C -1.389 174.645 176.117 -0.137 0.000 1.287 33 I CA -1.517 59.605 61.300 -0.297 0.000 0.958 33 I CB 2.275 40.113 38.000 -0.270 0.000 1.294 33 I HN 0.387 nan 8.210 nan 0.000 0.467 34 V N 0.106 119.971 119.914 -0.081 0.000 2.815 34 V HA 0.973 5.093 4.120 0.001 0.000 0.314 34 V C -0.043 176.033 176.094 -0.030 0.000 1.064 34 V CA -0.446 61.820 62.300 -0.057 0.000 0.952 34 V CB 1.464 33.256 31.823 -0.053 0.000 1.020 34 V HN 1.155 nan 8.190 nan 0.000 0.439 35 A N 3.629 126.424 122.820 -0.041 0.000 2.664 35 A HA 0.728 5.048 4.320 0.001 0.000 0.338 35 A C -1.498 176.056 177.584 -0.049 0.000 1.280 35 A CA -1.376 50.640 52.037 -0.036 0.000 0.809 35 A CB 0.732 19.708 19.000 -0.040 0.000 1.114 35 A HN 0.746 nan 8.150 nan 0.000 0.479 36 P HA -0.133 nan 4.420 nan 0.000 0.221 36 P C 0.542 177.803 177.300 -0.065 0.000 1.150 36 P CA 1.152 64.222 63.100 -0.051 0.000 0.800 36 P CB 0.376 32.064 31.700 -0.020 0.000 0.787 37 E N -0.267 119.893 120.200 -0.066 0.000 2.437 37 E HA 0.119 4.470 4.350 0.001 0.000 0.189 37 E C 0.010 176.578 176.600 -0.054 0.000 1.054 37 E CA -0.289 56.073 56.400 -0.063 0.000 0.874 37 E CB 0.214 29.873 29.700 -0.070 0.000 1.011 37 E HN 0.065 nan 8.360 nan 0.000 0.474 38 V N 2.154 122.034 119.914 -0.056 0.000 2.521 38 V HA 0.036 4.156 4.120 0.001 0.000 0.286 38 V C 0.274 176.337 176.094 -0.052 0.000 1.034 38 V CA 0.568 62.838 62.300 -0.049 0.000 1.045 38 V CB 0.748 32.541 31.823 -0.051 0.000 0.974 38 V HN 0.150 nan 8.190 nan 0.000 0.480 39 E N 3.044 123.219 120.200 -0.042 0.000 2.293 39 E HA 0.631 4.981 4.350 0.001 0.000 0.270 39 E C -1.573 175.007 176.600 -0.034 0.000 0.879 39 E CA -0.711 55.664 56.400 -0.041 0.000 0.756 39 E CB 2.728 32.408 29.700 -0.034 0.000 1.208 39 E HN 0.418 nan 8.360 nan 0.000 0.428 40 V N 3.209 123.102 119.914 -0.036 0.000 2.376 40 V HA 0.228 4.348 4.120 0.001 0.000 0.287 40 V C -0.199 175.878 176.094 -0.030 0.000 1.015 40 V CA -0.674 61.607 62.300 -0.032 0.000 0.834 40 V CB 0.739 32.540 31.823 -0.036 0.000 1.001 40 V HN 0.881 nan 8.190 nan 0.000 0.428 41 N N 3.922 122.609 118.700 -0.023 0.000 2.756 41 N HA -0.217 4.524 4.740 0.001 0.000 0.248 41 N C 1.129 176.629 175.510 -0.018 0.000 1.062 41 N CA 0.372 53.410 53.050 -0.020 0.000 0.696 41 N CB -0.843 37.630 38.487 -0.024 0.000 0.946 41 N HN 1.358 nan 8.380 nan 0.000 0.548 42 G N -1.253 107.538 108.800 -0.015 0.000 2.189 42 G HA2 -0.378 3.582 3.960 0.001 0.000 0.267 42 G HA3 -0.378 3.582 3.960 0.001 0.000 0.267 42 G C 0.100 174.991 174.900 -0.015 0.000 0.975 42 G CA 0.967 46.061 45.100 -0.010 0.000 0.644 42 G HN 0.344 nan 8.290 nan 0.000 0.537 43 K N 0.560 120.944 120.400 -0.027 0.000 2.156 43 K HA 0.522 4.843 4.320 0.001 0.000 0.250 43 K C -2.594 173.975 176.600 -0.051 0.000 0.955 43 K CA -2.320 53.946 56.287 -0.036 0.000 0.855 43 K CB 1.419 33.893 32.500 -0.044 0.000 1.101 43 K HN -0.047 nan 8.250 nan 0.000 0.434 44 P HA 0.029 nan 4.420 nan 0.000 0.265 44 P C -0.743 176.512 177.300 -0.076 0.000 1.193 44 P CA 0.221 63.267 63.100 -0.090 0.000 0.765 44 P CB 0.518 32.142 31.700 -0.127 0.000 0.823 45 A N 3.086 125.859 122.820 -0.078 0.000 2.958 45 A HA 0.488 4.809 4.320 0.001 0.000 0.214 45 A C 0.697 178.231 177.584 -0.083 0.000 0.902 45 A CA -0.161 51.831 52.037 -0.075 0.000 1.136 45 A CB -0.429 18.534 19.000 -0.060 0.000 1.250 45 A HN 0.576 nan 8.150 nan 0.000 0.497 46 G N 0.228 108.970 108.800 -0.096 0.000 2.562 46 G HA2 0.411 4.372 3.960 0.001 0.000 0.233 46 G HA3 0.411 4.372 3.960 0.001 0.000 0.233 46 G C -0.122 174.713 174.900 -0.107 0.000 1.266 46 G CA 0.212 45.254 45.100 -0.097 0.000 0.852 46 G HN 0.593 nan 8.290 nan 0.000 0.581 47 E N -0.340 119.805 120.200 -0.092 0.000 2.392 47 E HA 0.523 4.873 4.350 0.001 0.000 0.269 47 E C -0.863 175.684 176.600 -0.089 0.000 0.924 47 E CA -0.820 55.524 56.400 -0.094 0.000 0.784 47 E CB 2.522 32.180 29.700 -0.070 0.000 1.292 47 E HN 0.332 nan 8.360 nan 0.000 0.447 48 I N 2.259 122.777 120.570 -0.085 0.000 2.389 48 I HA 0.283 4.453 4.170 0.001 0.000 0.288 48 I C -1.172 174.932 176.117 -0.021 0.000 0.999 48 I CA -0.670 60.591 61.300 -0.065 0.000 1.129 48 I CB 0.744 38.692 38.000 -0.087 0.000 1.288 48 I HN 0.165 nan 8.210 nan 0.000 0.444 49 L N 6.258 127.468 121.223 -0.021 0.000 2.342 49 L HA 0.590 4.930 4.340 0.001 0.000 0.271 49 L C -0.065 176.768 176.870 -0.062 0.000 1.008 49 L CA -0.505 54.316 54.840 -0.032 0.000 0.818 49 L CB 1.579 43.598 42.059 -0.066 0.000 1.296 49 L HN 0.490 nan 8.230 nan 0.000 0.427 50 R N 2.164 122.584 120.500 -0.134 0.000 2.460 50 R HA 0.702 5.042 4.340 0.001 0.000 0.303 50 R C -1.311 174.833 176.300 -0.260 0.000 0.968 50 R CA -0.572 55.284 56.100 -0.407 0.000 0.889 50 R CB 0.933 30.970 30.300 -0.438 0.000 1.123 50 R HN 0.486 nan 8.270 nan 0.000 0.455 51 I N 3.232 123.647 120.570 -0.258 0.000 2.404 51 I HA 0.182 4.352 4.170 0.001 0.000 0.293 51 I C -0.268 175.843 176.117 -0.011 0.000 0.992 51 I CA -0.676 60.587 61.300 -0.062 0.000 1.149 51 I CB 1.588 39.638 38.000 0.084 0.000 1.315 51 I HN 0.689 nan 8.210 nan 0.000 0.446 52 D N 6.352 126.752 120.400 0.001 0.000 2.336 52 D HA 0.156 4.796 4.640 0.001 0.000 0.249 52 D C 1.087 177.420 176.300 0.055 0.000 1.213 52 D CA -0.215 53.794 54.000 0.016 0.000 0.870 52 D CB 1.257 42.061 40.800 0.007 0.000 1.076 52 D HN 0.450 nan 8.370 nan 0.000 0.483 53 L N 3.762 125.028 121.223 0.072 0.000 2.265 53 L HA -0.175 4.165 4.340 0.001 0.000 0.215 53 L C 2.284 179.203 176.870 0.082 0.000 1.117 53 L CA 0.882 55.779 54.840 0.095 0.000 0.782 53 L CB -0.100 42.020 42.059 0.102 0.000 0.914 53 L HN 0.347 nan 8.230 nan 0.000 0.441 54 K N -0.125 120.310 120.400 0.059 0.000 1.980 54 K HA -0.101 4.220 4.320 0.001 0.000 0.208 54 K C 2.104 178.726 176.600 0.037 0.000 1.043 54 K CA 1.914 58.228 56.287 0.046 0.000 0.938 54 K CB -0.573 31.949 32.500 0.035 0.000 0.724 54 K HN 0.321 nan 8.250 nan 0.000 0.438 55 T N -2.609 111.963 114.554 0.029 0.000 3.035 55 T HA 0.158 4.508 4.350 0.001 0.000 0.259 55 T C 1.525 176.237 174.700 0.019 0.000 1.078 55 T CA 0.651 62.763 62.100 0.020 0.000 1.132 55 T CB 0.195 69.070 68.868 0.013 0.000 0.900 55 T HN 0.466 nan 8.240 nan 0.000 0.480 56 G N 1.529 110.346 108.800 0.030 0.000 2.141 56 G HA2 -0.226 3.735 3.960 0.001 0.000 0.242 56 G HA3 -0.226 3.735 3.960 0.001 0.000 0.242 56 G C -0.056 174.854 174.900 0.016 0.000 0.982 56 G CA 0.004 45.123 45.100 0.032 0.000 0.662 56 G HN 0.663 nan 8.290 nan 0.000 0.527 57 K N 0.610 121.015 120.400 0.008 0.000 2.326 57 K HA 0.376 4.696 4.320 0.001 0.000 0.275 57 K C 0.451 177.044 176.600 -0.012 0.000 1.018 57 K CA 0.156 56.441 56.287 -0.003 0.000 0.962 57 K CB 0.664 33.161 32.500 -0.004 0.000 0.953 57 K HN 0.253 nan 8.250 nan 0.000 0.475 58 K N 1.421 121.811 120.400 -0.018 0.000 2.138 58 K HA 0.291 4.612 4.320 0.001 0.000 0.263 58 K C -0.652 175.928 176.600 -0.032 0.000 0.965 58 K CA -0.513 55.756 56.287 -0.030 0.000 0.868 58 K CB 1.781 34.264 32.500 -0.028 0.000 1.083 58 K HN 0.390 nan 8.250 nan 0.000 0.443 59 T N 1.279 115.806 114.554 -0.044 0.000 2.949 59 T HA 0.169 4.519 4.350 0.001 0.000 0.300 59 T C -0.621 174.063 174.700 -0.028 0.000 0.988 59 T CA -0.689 61.392 62.100 -0.032 0.000 0.993 59 T CB 1.221 70.070 68.868 -0.033 0.000 0.984 59 T HN 0.177 nan 8.240 nan 0.000 0.442 60 V N 5.675 125.577 119.914 -0.020 0.000 2.405 60 V HA 0.180 4.301 4.120 0.001 0.000 0.264 60 V C 1.507 177.599 176.094 -0.003 0.000 1.048 60 V CA -0.004 62.285 62.300 -0.018 0.000 0.966 60 V CB -0.081 31.727 31.823 -0.025 0.000 1.015 60 V HN 0.911 nan 8.190 nan 0.000 0.477 61 I N 1.777 122.355 120.570 0.014 0.000 3.645 61 I HA 0.374 4.545 4.170 0.001 0.000 0.300 61 I C 0.640 176.764 176.117 0.012 0.000 1.260 61 I CA 0.329 61.648 61.300 0.033 0.000 1.365 61 I CB 0.500 38.553 38.000 0.089 0.000 1.077 61 I HN 0.591 nan 8.210 nan 0.000 0.439 62 C N 1.378 120.663 119.300 -0.024 0.000 2.931 62 C HA 0.426 4.887 4.460 0.001 0.000 0.370 62 C C -0.970 173.943 174.990 -0.128 0.000 1.071 62 C CA -0.787 58.191 59.018 -0.067 0.000 1.266 62 C CB 1.574 29.259 27.740 -0.092 0.000 1.691 62 C HN 0.431 nan 8.230 nan 0.000 0.511 63 K N 6.130 126.441 120.400 -0.148 0.000 2.562 63 K HA 0.384 4.705 4.320 0.001 0.000 0.206 63 K C -2.244 174.188 176.600 -0.279 0.000 1.033 63 K CA -1.084 55.103 56.287 -0.167 0.000 1.029 63 K CB 0.982 33.426 32.500 -0.093 0.000 1.393 63 K HN 0.666 nan 8.250 nan 0.000 0.539 64 P HA -0.064 nan 4.420 nan 0.000 0.264 64 P C -0.952 176.131 177.300 -0.361 0.000 1.183 64 P CA 0.467 63.072 63.100 -0.825 0.000 0.763 64 P CB 0.780 31.998 31.700 -0.804 0.000 0.807 65 E N 1.469 121.570 120.200 -0.165 0.000 2.381 65 E HA 0.393 4.744 4.350 0.001 0.000 0.286 65 E C -1.968 174.768 176.600 0.226 0.000 0.960 65 E CA -0.757 55.674 56.400 0.051 0.000 0.793 65 E CB 1.925 31.648 29.700 0.038 0.000 1.225 65 E HN 0.110 nan 8.360 nan 0.000 0.420 66 V N 4.930 124.955 119.914 0.184 0.000 2.482 66 V HA 0.322 4.442 4.120 0.001 0.000 0.295 66 V C -0.191 176.023 176.094 0.200 0.000 1.026 66 V CA -0.847 61.565 62.300 0.187 0.000 0.856 66 V CB 1.510 33.428 31.823 0.158 0.000 1.001 66 V HN 0.893 nan 8.190 nan 0.000 0.424 67 N N 4.002 122.786 118.700 0.140 0.000 2.735 67 N HA -0.215 4.525 4.740 0.001 0.000 0.248 67 N C 1.156 176.711 175.510 0.076 0.000 1.083 67 N CA 1.493 54.623 53.050 0.134 0.000 0.703 67 N CB -1.022 37.583 38.487 0.197 0.000 1.005 67 N HN 1.587 nan 8.380 nan 0.000 0.550 68 G N -1.966 106.830 108.800 -0.007 0.000 2.179 68 G HA2 -0.357 3.604 3.960 0.001 0.000 0.260 68 G HA3 -0.357 3.604 3.960 0.001 0.000 0.260 68 G C -0.335 174.377 174.900 -0.313 0.000 0.977 68 G CA 0.432 45.429 45.100 -0.170 0.000 0.641 68 G HN 0.466 nan 8.290 nan 0.000 0.533 69 Y N 1.287 121.582 120.300 -0.007 0.000 2.369 69 Y HA 0.554 5.105 4.550 0.001 0.000 0.337 69 Y C 1.218 177.095 175.900 -0.039 0.000 0.961 69 Y CA -0.207 57.880 58.100 -0.022 0.000 1.186 69 Y CB 1.462 39.912 38.460 -0.017 0.000 1.139 69 Y HN 0.296 nan 8.280 nan 0.000 0.494 70 G N 1.431 110.257 108.800 0.044 0.000 2.569 70 G HA2 0.432 4.393 3.960 0.001 0.000 0.249 70 G HA3 0.432 4.393 3.960 0.001 0.000 0.249 70 G C 0.289 175.166 174.900 -0.039 0.000 1.216 70 G CA -0.133 44.955 45.100 -0.020 0.000 0.845 70 G HN 0.814 nan 8.290 nan 0.000 0.568 71 G N -1.270 107.474 108.800 -0.094 0.000 2.511 71 G HA2 0.544 4.505 3.960 0.001 0.000 0.316 71 G HA3 0.544 4.505 3.960 0.001 0.000 0.316 71 G C -0.413 174.409 174.900 -0.129 0.000 1.210 71 G CA -0.800 44.231 45.100 -0.116 0.000 0.969 71 G HN 0.589 nan 8.290 nan 0.000 0.492 72 I N 1.996 122.490 120.570 -0.126 0.000 2.862 72 I HA 0.210 4.380 4.170 0.001 0.000 0.285 72 I C -2.306 173.763 176.117 -0.080 0.000 1.339 72 I CA -1.603 59.629 61.300 -0.114 0.000 1.002 72 I CB 1.966 39.876 38.000 -0.150 0.000 1.618 72 I HN 0.221 nan 8.210 nan 0.000 0.593 73 P HA 0.063 nan 4.420 nan 0.000 0.267 73 P C 0.279 177.556 177.300 -0.039 0.000 1.205 73 P CA 0.298 63.351 63.100 -0.079 0.000 0.765 73 P CB 2.123 33.758 31.700 -0.108 0.000 0.828 74 A N 3.112 125.920 122.820 -0.019 0.000 2.263 74 A HA 0.540 4.860 4.320 0.001 0.000 0.200 74 A C 0.847 178.448 177.584 0.028 0.000 1.428 74 A CA 0.631 52.681 52.037 0.022 0.000 1.050 74 A CB 0.210 19.238 19.000 0.047 0.000 1.226 74 A HN 0.614 nan 8.150 nan 0.000 0.501 75 G N -1.275 107.527 108.800 0.002 0.000 2.696 75 G HA2 0.514 4.474 3.960 0.001 0.000 0.295 75 G HA3 0.514 4.474 3.960 0.001 0.000 0.295 75 G C -1.134 173.760 174.900 -0.010 0.000 1.398 75 G CA -0.256 44.850 45.100 0.008 0.000 0.920 75 G HN 0.417 nan 8.290 nan 0.000 0.492 76 C N 0.095 119.391 119.300 -0.006 0.000 2.994 76 C HA 0.903 5.364 4.460 0.001 0.000 0.304 76 C C -0.891 174.129 174.990 0.049 0.000 1.273 76 C CA -0.944 58.074 59.018 -0.000 0.000 1.537 76 C CB 2.128 29.834 27.740 -0.056 0.000 2.001 76 C HN 0.721 nan 8.230 nan 0.000 0.471 77 Q N 0.285 120.164 119.800 0.132 0.000 2.340 77 Q HA 0.392 4.733 4.340 0.001 0.000 0.276 77 Q C -1.204 175.031 176.000 0.393 0.000 1.048 77 Q CA -0.209 55.756 55.803 0.270 0.000 0.832 77 Q CB 2.170 31.036 28.738 0.213 0.000 1.373 77 Q HN 0.949 nan 8.270 nan 0.000 0.409 78 C N 1.620 121.171 119.300 0.419 0.000 2.350 78 C HA 0.452 4.912 4.460 0.001 0.000 0.348 78 C C 0.352 175.593 174.990 0.419 0.000 1.260 78 C CA -0.167 59.066 59.018 0.359 0.000 1.966 78 C CB 0.592 28.481 27.740 0.248 0.000 2.380 78 C HN 0.793 nan 8.230 nan 0.000 0.535 79 D N 1.877 122.513 120.400 0.393 0.000 2.371 79 D HA 0.201 4.841 4.640 0.001 0.000 0.242 79 D C 1.010 177.269 176.300 -0.069 0.000 1.218 79 D CA -0.055 54.075 54.000 0.216 0.000 0.945 79 D CB 0.661 41.716 40.800 0.424 0.000 1.137 79 D HN 0.713 nan 8.370 nan 0.000 0.464 80 R N 0.380 120.676 120.500 -0.340 0.000 2.072 80 R HA 0.001 4.342 4.340 0.001 0.000 0.214 80 R C 0.947 177.114 176.300 -0.221 0.000 1.168 80 R CA 0.334 56.138 56.100 -0.493 0.000 1.020 80 R CB -0.014 29.591 30.300 -1.158 0.000 0.914 80 R HN 0.420 nan 8.270 nan 0.000 0.449 81 D N 0.690 121.005 120.400 -0.142 0.000 2.264 81 D HA -0.000 4.640 4.640 0.001 0.000 0.208 81 D C 0.037 176.350 176.300 0.022 0.000 0.966 81 D CA 0.984 54.963 54.000 -0.035 0.000 0.864 81 D CB 0.347 41.151 40.800 0.006 0.000 0.933 81 D HN 0.291 nan 8.370 nan 0.000 0.499 82 A N 0.219 123.065 122.820 0.043 0.000 2.498 82 A HA 0.451 4.771 4.320 0.001 0.000 0.298 82 A C -0.746 176.880 177.584 0.068 0.000 1.075 82 A CA -0.735 51.340 52.037 0.063 0.000 0.714 82 A CB 1.251 20.303 19.000 0.086 0.000 1.299 82 A HN -0.100 nan 8.150 nan 0.000 0.407 83 N N 1.568 120.303 118.700 0.058 0.000 2.807 83 N HA 0.299 5.040 4.740 0.001 0.000 0.259 83 N C -0.339 175.197 175.510 0.044 0.000 1.149 83 N CA 0.090 53.176 53.050 0.060 0.000 1.042 83 N CB -0.228 38.296 38.487 0.061 0.000 1.367 83 N HN 0.646 nan 8.380 nan 0.000 0.516 84 Q N 1.447 121.285 119.800 0.064 0.000 2.456 84 Q HA 0.469 4.810 4.340 0.001 0.000 0.284 84 Q C -1.357 174.667 176.000 0.041 0.000 1.061 84 Q CA -1.010 54.797 55.803 0.007 0.000 0.799 84 Q CB 1.396 30.127 28.738 -0.012 0.000 1.445 84 Q HN 0.164 nan 8.270 nan 0.000 0.411 85 L N 1.512 122.686 121.223 -0.081 0.000 2.309 85 L HA 0.546 4.887 4.340 0.001 0.000 0.282 85 L C -0.972 175.838 176.870 -0.099 0.000 1.036 85 L CA -0.800 54.019 54.840 -0.034 0.000 0.806 85 L CB 0.865 42.811 42.059 -0.187 0.000 1.220 85 L HN 0.580 nan 8.230 nan 0.000 0.429 86 F N 2.137 122.105 119.950 0.029 0.000 2.404 86 F HA 0.451 4.978 4.527 0.001 0.000 0.354 86 F C 0.019 175.774 175.800 -0.075 0.000 1.122 86 F CA -0.546 57.443 58.000 -0.019 0.000 1.080 86 F CB 1.726 40.717 39.000 -0.015 0.000 1.131 86 F HN -0.009 nan 8.300 nan 0.000 0.471 87 V N 3.590 123.491 119.914 -0.021 0.000 2.448 87 V HA 0.657 4.777 4.120 0.001 0.000 0.295 87 V C -0.069 175.987 176.094 -0.062 0.000 1.025 87 V CA -1.163 61.107 62.300 -0.050 0.000 0.859 87 V CB 1.466 33.229 31.823 -0.100 0.000 0.988 87 V HN 0.843 nan 8.190 nan 0.000 0.431 88 A N 3.442 126.232 122.820 -0.050 0.000 2.354 88 A HA 0.513 4.833 4.320 0.001 0.000 0.281 88 A C -0.167 177.381 177.584 -0.059 0.000 1.174 88 A CA -0.127 51.874 52.037 -0.060 0.000 0.828 88 A CB 0.152 19.126 19.000 -0.044 0.000 1.099 88 A HN 0.819 nan 8.150 nan 0.000 0.516 89 D N 3.350 123.708 120.400 -0.071 0.000 2.492 89 D HA 0.270 4.910 4.640 0.001 0.000 0.248 89 D C 0.856 177.133 176.300 -0.038 0.000 1.101 89 D CA -0.527 53.434 54.000 -0.065 0.000 0.840 89 D CB 1.046 41.792 40.800 -0.090 0.000 1.209 89 D HN 0.397 nan 8.370 nan 0.000 0.524 90 M N 2.571 122.165 119.600 -0.009 0.000 2.446 90 M HA -0.098 4.383 4.480 0.001 0.000 0.263 90 M C 1.376 177.727 176.300 0.085 0.000 1.066 90 M CA 1.144 56.483 55.300 0.066 0.000 1.087 90 M CB -0.255 32.425 32.600 0.133 0.000 1.406 90 M HN 0.326 nan 8.290 nan 0.000 0.459 91 R N -0.678 119.812 120.500 -0.016 0.000 2.257 91 R HA 0.297 4.637 4.340 0.001 0.000 0.195 91 R C 1.790 178.070 176.300 -0.033 0.000 0.921 91 R CA 0.509 56.595 56.100 -0.023 0.000 1.069 91 R CB 0.053 30.297 30.300 -0.094 0.000 1.115 91 R HN 0.364 nan 8.270 nan 0.000 0.571 92 L N -0.328 120.865 121.223 -0.049 0.000 2.693 92 L HA 0.282 4.623 4.340 0.001 0.000 0.235 92 L C 1.130 177.956 176.870 -0.074 0.000 1.127 92 L CA 0.360 55.168 54.840 -0.052 0.000 0.914 92 L CB 0.255 42.289 42.059 -0.042 0.000 1.193 92 L HN 0.311 nan 8.230 nan 0.000 0.502 93 G N 1.272 110.020 108.800 -0.087 0.000 2.596 93 G HA2 -0.302 3.658 3.960 0.001 0.000 0.258 93 G HA3 -0.302 3.658 3.960 0.001 0.000 0.258 93 G C -0.745 174.064 174.900 -0.152 0.000 1.207 93 G CA -0.008 45.010 45.100 -0.137 0.000 0.954 93 G HN 0.021 nan 8.290 nan 0.000 0.551 94 L N 1.331 122.440 121.223 -0.190 0.000 2.313 94 L HA 0.844 5.184 4.340 0.001 0.000 0.283 94 L C -0.195 176.574 176.870 -0.169 0.000 1.013 94 L CA -0.675 54.048 54.840 -0.195 0.000 0.816 94 L CB 1.249 43.130 42.059 -0.297 0.000 1.236 94 L HN 0.613 nan 8.230 nan 0.000 0.419 95 L N 5.274 126.411 121.223 -0.142 0.000 2.333 95 L HA 0.703 5.043 4.340 0.001 0.000 0.269 95 L C -0.940 175.785 176.870 -0.242 0.000 1.010 95 L CA -1.169 53.598 54.840 -0.122 0.000 0.818 95 L CB 2.189 44.209 42.059 -0.065 0.000 1.306 95 L HN 0.238 nan 8.230 nan 0.000 0.430 96 V N 2.740 122.492 119.914 -0.270 0.000 2.378 96 V HA 0.418 4.539 4.120 0.001 0.000 0.288 96 V C -0.192 175.775 176.094 -0.212 0.000 1.016 96 V CA -0.577 61.437 62.300 -0.477 0.000 0.840 96 V CB 1.973 33.467 31.823 -0.548 0.000 0.994 96 V HN 0.425 nan 8.190 nan 0.000 0.431 97 V N 4.879 124.674 119.914 -0.199 0.000 2.459 97 V HA 0.480 4.600 4.120 0.001 0.000 0.295 97 V C -0.182 175.849 176.094 -0.106 0.000 1.029 97 V CA -0.779 61.469 62.300 -0.086 0.000 0.874 97 V CB 1.840 33.600 31.823 -0.104 0.000 0.985 97 V HN 0.775 nan 8.190 nan 0.000 0.438 98 Q N 1.572 121.342 119.800 -0.049 0.000 2.260 98 Q HA 0.276 4.616 4.340 0.001 0.000 0.238 98 Q C 1.397 177.376 176.000 -0.035 0.000 0.948 98 Q CA 0.104 55.882 55.803 -0.042 0.000 0.895 98 Q CB 1.279 30.006 28.738 -0.017 0.000 1.218 98 Q HN 0.973 nan 8.270 nan 0.000 0.470 99 T N -2.690 111.854 114.554 -0.017 0.000 3.051 99 T HA -0.135 4.215 4.350 0.001 0.000 0.269 99 T C 0.657 175.395 174.700 0.064 0.000 1.127 99 T CA 1.303 63.423 62.100 0.033 0.000 1.107 99 T CB -0.121 68.800 68.868 0.088 0.000 0.898 99 T HN 0.590 nan 8.240 nan 0.000 0.517 100 D N 0.374 120.798 120.400 0.041 0.000 2.340 100 D HA 0.299 4.939 4.640 0.001 0.000 0.220 100 D C 1.648 177.974 176.300 0.044 0.000 1.039 100 D CA 0.478 54.503 54.000 0.042 0.000 0.866 100 D CB -0.604 40.213 40.800 0.029 0.000 0.913 100 D HN 0.529 nan 8.370 nan 0.000 0.523 101 G N -0.107 108.720 108.800 0.046 0.000 2.194 101 G HA2 -0.263 3.698 3.960 0.001 0.000 0.236 101 G HA3 -0.263 3.698 3.960 0.001 0.000 0.236 101 G C 0.528 175.497 174.900 0.115 0.000 0.987 101 G CA 0.275 45.411 45.100 0.060 0.000 0.635 101 G HN 0.777 nan 8.290 nan 0.000 0.520 102 T N -0.278 114.329 114.554 0.087 0.000 2.899 102 T HA 0.691 5.041 4.350 0.001 0.000 0.295 102 T C -0.047 174.739 174.700 0.144 0.000 1.033 102 T CA 0.354 62.507 62.100 0.088 0.000 1.084 102 T CB 1.658 70.520 68.868 -0.009 0.000 0.979 102 T HN 1.619 nan 8.240 nan 0.000 0.532 103 F N -1.593 118.313 119.950 -0.073 0.000 2.685 103 F HA 0.852 5.379 4.527 0.001 0.000 0.315 103 F C -1.031 174.713 175.800 -0.094 0.000 1.126 103 F CA -1.415 56.525 58.000 -0.099 0.000 0.950 103 F CB 1.705 40.643 39.000 -0.103 0.000 1.360 103 F HN 0.806 nan 8.300 nan 0.000 0.469 104 E N 0.782 120.895 120.200 -0.144 0.000 2.321 104 E HA 0.216 4.566 4.350 0.001 0.000 0.278 104 E C -1.854 174.723 176.600 -0.039 0.000 0.902 104 E CA -0.674 55.595 56.400 -0.219 0.000 0.758 104 E CB 2.166 31.760 29.700 -0.176 0.000 1.213 104 E HN 0.824 nan 8.360 nan 0.000 0.426 105 E N 5.569 125.750 120.200 -0.032 0.000 2.223 105 E HA 0.075 4.426 4.350 0.001 0.000 0.282 105 E C 0.956 177.509 176.600 -0.078 0.000 1.046 105 E CA -0.418 55.976 56.400 -0.010 0.000 0.857 105 E CB 0.593 30.303 29.700 0.016 0.000 1.055 105 E HN 0.541 nan 8.360 nan 0.000 0.409 106 I N 3.055 123.547 120.570 -0.129 0.000 2.179 106 I HA -0.086 4.085 4.170 0.001 0.000 0.242 106 I C 0.963 177.008 176.117 -0.119 0.000 1.088 106 I CA 1.257 62.460 61.300 -0.163 0.000 1.357 106 I CB -0.978 36.815 38.000 -0.345 0.000 1.051 106 I HN 0.530 nan 8.210 nan 0.000 0.409 107 A N -0.329 122.411 122.820 -0.133 0.000 2.574 107 A HA 0.519 4.839 4.320 0.001 0.000 0.297 107 A C 0.423 177.950 177.584 -0.096 0.000 1.062 107 A CA -0.574 51.407 52.037 -0.094 0.000 0.686 107 A CB 1.301 20.247 19.000 -0.089 0.000 1.285 107 A HN 0.103 nan 8.150 nan 0.000 0.403 108 K N 0.024 120.385 120.400 -0.065 0.000 2.360 108 K HA 0.220 4.541 4.320 0.001 0.000 0.196 108 K C -0.250 176.319 176.600 -0.052 0.000 1.049 108 K CA 0.663 56.912 56.287 -0.062 0.000 1.049 108 K CB 0.523 32.995 32.500 -0.046 0.000 0.881 108 K HN 0.572 nan 8.250 nan 0.000 0.542 109 K N 1.386 121.762 120.400 -0.040 0.000 2.527 109 K HA 0.100 4.420 4.320 0.001 0.000 0.260 109 K C -1.426 175.173 176.600 -0.000 0.000 0.937 109 K CA -0.790 55.488 56.287 -0.015 0.000 0.826 109 K CB 1.991 34.488 32.500 -0.004 0.000 1.359 109 K HN -0.035 nan 8.250 nan 0.000 0.434 110 D N -0.242 120.181 120.400 0.038 0.000 2.440 110 D HA 0.008 4.649 4.640 0.001 0.000 0.269 110 D C 1.080 177.417 176.300 0.062 0.000 1.249 110 D CA -0.344 53.703 54.000 0.079 0.000 1.055 110 D CB 0.232 41.149 40.800 0.196 0.000 1.104 110 D HN 0.383 nan 8.370 nan 0.000 0.561 111 S N -1.264 114.476 115.700 0.068 0.000 2.419 111 S HA -0.179 4.291 4.470 0.001 0.000 0.233 111 S C 1.132 175.749 174.600 0.029 0.000 1.016 111 S CA 0.722 58.945 58.200 0.040 0.000 0.974 111 S CB -0.471 62.746 63.200 0.030 0.000 0.786 111 S HN 0.482 nan 8.310 nan 0.000 0.492 112 E N 0.888 121.109 120.200 0.035 0.000 2.465 112 E HA 0.243 4.593 4.350 0.001 0.000 0.191 112 E C 1.394 178.005 176.600 0.020 0.000 1.053 112 E CA 0.501 56.915 56.400 0.022 0.000 0.869 112 E CB -0.185 29.527 29.700 0.020 0.000 0.977 112 E HN 0.715 nan 8.360 nan 0.000 0.483 113 G N 1.929 110.743 108.800 0.023 0.000 2.179 113 G HA2 -0.349 3.611 3.960 0.001 0.000 0.260 113 G HA3 -0.349 3.611 3.960 0.001 0.000 0.260 113 G C 0.505 175.414 174.900 0.015 0.000 0.977 113 G CA 0.361 45.470 45.100 0.015 0.000 0.641 113 G HN 0.243 nan 8.290 nan 0.000 0.533 114 R N 0.019 120.535 120.500 0.027 0.000 2.582 114 R HA 0.590 4.930 4.340 0.001 0.000 0.271 114 R C 0.842 177.159 176.300 0.029 0.000 1.078 114 R CA -0.534 55.583 56.100 0.028 0.000 1.127 114 R CB 0.299 30.625 30.300 0.043 0.000 1.038 114 R HN 0.254 nan 8.270 nan 0.000 0.500 115 R N 1.827 122.335 120.500 0.013 0.000 2.537 115 R HA 0.017 4.357 4.340 0.001 0.000 0.280 115 R C 0.025 176.336 176.300 0.019 0.000 1.058 115 R CA -0.070 56.029 56.100 -0.001 0.000 1.057 115 R CB 0.238 30.526 30.300 -0.020 0.000 0.973 115 R HN 0.425 nan 8.270 nan 0.000 0.438 116 M N 1.975 121.564 119.600 -0.018 0.000 2.252 116 M HA 0.001 4.481 4.480 0.001 0.000 0.333 116 M C -0.333 175.958 176.300 -0.015 0.000 1.111 116 M CA 1.023 56.289 55.300 -0.058 0.000 1.140 116 M CB 0.556 33.066 32.600 -0.149 0.000 1.538 116 M HN 0.457 nan 8.290 nan 0.000 0.448 117 Q N 1.733 121.554 119.800 0.033 0.000 2.226 117 Q HA 0.583 4.923 4.340 0.001 0.000 0.256 117 Q C -0.092 175.920 176.000 0.020 0.000 0.962 117 Q CA -0.594 55.264 55.803 0.091 0.000 0.887 117 Q CB 1.374 30.258 28.738 0.244 0.000 1.282 117 Q HN 0.971 nan 8.270 nan 0.000 0.449 118 G N 0.679 109.507 108.800 0.046 0.000 2.340 118 G HA2 0.203 4.164 3.960 0.001 0.000 0.245 118 G HA3 0.203 4.164 3.960 0.001 0.000 0.245 118 G C -0.378 174.525 174.900 0.005 0.000 1.294 118 G CA -0.297 44.823 45.100 0.032 0.000 0.896 118 G HN 0.584 nan 8.290 nan 0.000 0.522 119 C N 2.210 121.490 119.300 -0.033 0.000 2.349 119 C HA 0.481 4.942 4.460 0.001 0.000 0.361 119 C C 1.489 176.454 174.990 -0.042 0.000 1.189 119 C CA -0.757 58.234 59.018 -0.045 0.000 2.155 119 C CB 1.892 29.586 27.740 -0.075 0.000 2.336 119 C HN 0.940 nan 8.230 nan 0.000 0.540 120 N N -0.136 118.532 118.700 -0.053 0.000 2.612 120 N HA 0.076 4.816 4.740 0.001 0.000 0.224 120 N C -0.599 174.908 175.510 -0.004 0.000 1.051 120 N CA 0.573 53.607 53.050 -0.027 0.000 0.889 120 N CB 0.556 39.007 38.487 -0.061 0.000 1.449 120 N HN 0.807 nan 8.380 nan 0.000 0.442 121 D N -0.444 119.948 120.400 -0.014 0.000 2.579 121 D HA 0.484 5.124 4.640 0.001 0.000 0.257 121 D C -1.115 175.179 176.300 -0.010 0.000 1.176 121 D CA -0.282 53.720 54.000 0.004 0.000 0.914 121 D CB 2.376 43.192 40.800 0.027 0.000 1.431 121 D HN 0.361 nan 8.370 nan 0.000 0.454 122 C N -0.054 119.243 119.300 -0.004 0.000 3.239 122 C HA 1.041 5.501 4.460 0.001 0.000 0.317 122 C C -1.250 173.736 174.990 -0.007 0.000 1.310 122 C CA -0.835 58.163 59.018 -0.033 0.000 1.371 122 C CB 0.771 28.443 27.740 -0.112 0.000 1.714 122 C HN 0.722 nan 8.230 nan 0.000 0.473 123 A N 0.986 123.802 122.820 -0.006 0.000 2.459 123 A HA 0.785 5.106 4.320 0.001 0.000 0.296 123 A C -1.377 176.269 177.584 0.102 0.000 1.039 123 A CA -0.206 51.883 52.037 0.086 0.000 0.698 123 A CB 0.698 19.779 19.000 0.135 0.000 1.261 123 A HN 0.799 nan 8.150 nan 0.000 0.405 124 F N 1.842 121.888 119.950 0.159 0.000 2.384 124 F HA 0.424 4.952 4.527 0.001 0.000 0.338 124 F C 0.825 176.706 175.800 0.135 0.000 1.103 124 F CA -0.052 57.984 58.000 0.059 0.000 1.157 124 F CB 1.415 40.395 39.000 -0.035 0.000 1.167 124 F HN 0.742 nan 8.300 nan 0.000 0.529 125 D N 0.620 121.244 120.400 0.372 0.000 2.437 125 D HA 0.109 4.750 4.640 0.001 0.000 0.259 125 D C 0.263 176.746 176.300 0.305 0.000 1.118 125 D CA -0.387 53.832 54.000 0.366 0.000 1.017 125 D CB 0.259 41.267 40.800 0.345 0.000 1.120 125 D HN 0.352 nan 8.370 nan 0.000 0.541 126 Y N -0.574 119.975 120.300 0.415 0.000 2.639 126 Y HA 0.010 4.561 4.550 0.001 0.000 0.297 126 Y C 1.336 177.281 175.900 0.075 0.000 1.151 126 Y CA 0.494 58.665 58.100 0.119 0.000 1.335 126 Y CB -0.593 37.832 38.460 -0.059 0.000 0.994 126 Y HN 0.532 nan 8.280 nan 0.000 0.548 127 E N -1.418 118.887 120.200 0.174 0.000 2.474 127 E HA 0.197 4.547 4.350 0.001 0.000 0.194 127 E C 1.625 178.171 176.600 -0.090 0.000 1.041 127 E CA 0.499 56.943 56.400 0.073 0.000 0.874 127 E CB 0.173 29.926 29.700 0.089 0.000 0.914 127 E HN 0.431 nan 8.360 nan 0.000 0.498 128 G N 1.773 110.329 108.800 -0.407 0.000 2.159 128 G HA2 -0.197 3.764 3.960 0.001 0.000 0.227 128 G HA3 -0.197 3.764 3.960 0.001 0.000 0.227 128 G C -0.066 174.708 174.900 -0.210 0.000 0.986 128 G CA -0.417 44.281 45.100 -0.669 0.000 0.651 128 G HN 0.126 nan 8.290 nan 0.000 0.523 129 N N 0.085 118.724 118.700 -0.102 0.000 2.529 129 N HA 0.489 5.230 4.740 0.001 0.000 0.278 129 N C -0.485 174.916 175.510 -0.180 0.000 1.146 129 N CA -0.201 52.737 53.050 -0.186 0.000 0.980 129 N CB 1.955 40.271 38.487 -0.284 0.000 1.124 129 N HN 0.261 nan 8.380 nan 0.000 0.458 130 L N 2.919 123.918 121.223 -0.372 0.000 2.280 130 L HA 0.437 4.778 4.340 0.001 0.000 0.287 130 L C -1.359 175.213 176.870 -0.497 0.000 1.023 130 L CA -0.611 53.923 54.840 -0.509 0.000 0.819 130 L CB 0.383 42.063 42.059 -0.631 0.000 1.212 130 L HN 0.431 nan 8.230 nan 0.000 0.420 131 W N 6.571 127.766 121.300 -0.174 0.000 2.361 131 W HA 0.652 5.312 4.660 0.001 0.000 0.309 131 W C -0.478 175.968 176.519 -0.122 0.000 1.122 131 W CA -0.244 57.029 57.345 -0.121 0.000 1.208 131 W CB 0.834 30.219 29.460 -0.126 0.000 1.246 131 W HN 0.277 nan 8.180 nan 0.000 0.490 132 I N 2.914 123.543 120.570 0.098 0.000 2.545 132 I HA 0.386 4.556 4.170 0.001 0.000 0.292 132 I C 0.191 176.339 176.117 0.052 0.000 1.040 132 I CA -1.084 60.243 61.300 0.045 0.000 1.068 132 I CB 2.116 40.124 38.000 0.013 0.000 1.251 132 I HN 0.319 nan 8.210 nan 0.000 0.424 133 T N 1.829 116.377 114.554 -0.011 0.000 2.907 133 T HA 0.798 5.148 4.350 0.001 0.000 0.284 133 T C -0.208 174.469 174.700 -0.038 0.000 1.004 133 T CA -0.770 61.284 62.100 -0.076 0.000 1.063 133 T CB 1.820 70.607 68.868 -0.134 0.000 0.992 133 T HN 0.746 nan 8.240 nan 0.000 0.483 134 A N 3.887 126.679 122.820 -0.047 0.000 2.815 134 A HA 0.586 4.906 4.320 0.001 0.000 0.318 134 A C -1.989 175.524 177.584 -0.118 0.000 1.186 134 A CA -1.404 50.634 52.037 0.002 0.000 0.754 134 A CB 1.033 20.199 19.000 0.277 0.000 1.151 134 A HN 0.664 nan 8.150 nan 0.000 0.452 135 P HA 0.110 nan 4.420 nan 0.000 0.240 135 P C 0.756 177.833 177.300 -0.370 0.000 1.190 135 P CA 0.905 63.657 63.100 -0.581 0.000 0.781 135 P CB 0.412 31.266 31.700 -1.409 0.000 0.931 136 A N 0.324 123.065 122.820 -0.132 0.000 2.246 136 A HA 0.604 4.925 4.320 0.001 0.000 0.291 136 A C 0.979 178.703 177.584 0.235 0.000 1.103 136 A CA -0.049 52.015 52.037 0.045 0.000 0.844 136 A CB -0.250 18.817 19.000 0.111 0.000 1.136 136 A HN 0.184 nan 8.150 nan 0.000 0.500 137 G N -1.007 107.915 108.800 0.204 0.000 2.531 137 G HA2 0.460 4.421 3.960 0.001 0.000 0.253 137 G HA3 0.460 4.421 3.960 0.001 0.000 0.253 137 G C -0.221 174.700 174.900 0.036 0.000 1.439 137 G CA -0.571 44.570 45.100 0.067 0.000 1.056 137 G HN 0.808 nan 8.290 nan 0.000 0.555 138 E N -0.647 119.534 120.200 -0.032 0.000 2.437 138 E HA 0.214 4.564 4.350 0.001 0.000 0.263 138 E C 0.790 177.386 176.600 -0.006 0.000 1.030 138 E CA -0.260 56.129 56.400 -0.020 0.000 0.934 138 E CB 0.996 30.666 29.700 -0.052 0.000 0.943 138 E HN 0.382 nan 8.360 nan 0.000 0.444 139 V N -0.098 119.801 119.914 -0.025 0.000 3.319 139 V HA 0.341 4.462 4.120 0.001 0.000 0.303 139 V C 0.551 176.586 176.094 -0.098 0.000 1.094 139 V CA -0.620 61.656 62.300 -0.041 0.000 1.106 139 V CB 0.482 32.267 31.823 -0.064 0.000 1.099 139 V HN 0.768 nan 8.190 nan 0.000 0.476 140 A N 2.654 125.388 122.820 -0.144 0.000 2.547 140 A HA 0.340 4.661 4.320 0.001 0.000 0.233 140 A C -0.656 176.705 177.584 -0.372 0.000 1.067 140 A CA -0.080 51.747 52.037 -0.349 0.000 0.763 140 A CB -0.644 18.108 19.000 -0.413 0.000 1.007 140 A HN 0.954 nan 8.150 nan 0.000 0.506 141 P HA 0.160 nan 4.420 nan 0.000 0.253 141 P C 0.414 177.509 177.300 -0.341 0.000 1.260 141 P CA 0.735 63.346 63.100 -0.815 0.000 0.800 141 P CB -0.288 31.032 31.700 -0.634 0.000 1.162 142 A N 0.540 123.240 122.820 -0.201 0.000 2.466 142 A HA 0.044 4.365 4.320 0.001 0.000 0.238 142 A C 0.446 178.008 177.584 -0.036 0.000 1.074 142 A CA -0.065 51.917 52.037 -0.093 0.000 0.774 142 A CB -0.287 18.668 19.000 -0.074 0.000 1.015 142 A HN 0.077 nan 8.150 nan 0.000 0.498 143 D N 0.043 120.443 120.400 -0.001 0.000 2.458 143 D HA 0.057 4.698 4.640 0.001 0.000 0.243 143 D C -0.581 175.776 176.300 0.095 0.000 1.146 143 D CA 0.602 54.634 54.000 0.053 0.000 0.877 143 D CB 0.273 41.091 40.800 0.031 0.000 1.176 143 D HN 0.434 nan 8.370 nan 0.000 0.461 144 Y N 2.736 123.043 120.300 0.012 0.000 2.526 144 Y HA 0.187 4.737 4.550 0.001 0.000 0.330 144 Y C 0.151 176.081 175.900 0.051 0.000 1.156 144 Y CA 0.378 58.495 58.100 0.028 0.000 1.419 144 Y CB 0.550 39.035 38.460 0.041 0.000 1.250 144 Y HN 0.156 nan 8.280 nan 0.000 0.540 145 T N 6.850 121.112 114.554 -0.486 0.000 2.853 145 T HA 0.717 5.067 4.350 0.001 0.000 0.311 145 T C -1.670 172.846 174.700 -0.306 0.000 1.307 145 T CA -1.021 60.870 62.100 -0.349 0.000 1.019 145 T CB 0.907 69.717 68.868 -0.097 0.000 1.264 145 T HN 0.826 nan 8.240 nan 0.000 0.497 146 R N 0.779 121.250 120.500 -0.047 0.000 2.651 146 R HA 0.598 4.939 4.340 0.001 0.000 0.278 146 R C -0.096 176.189 176.300 -0.026 0.000 1.010 146 R CA -0.851 55.260 56.100 0.018 0.000 0.896 146 R CB 1.204 31.527 30.300 0.040 0.000 1.211 146 R HN 0.552 nan 8.270 nan 0.000 0.456 147 S N 1.927 117.326 115.700 -0.502 0.000 3.033 147 S HA -0.020 4.450 4.470 0.001 0.000 0.258 147 S C 0.946 175.457 174.600 -0.148 0.000 1.207 147 S CA -0.315 57.380 58.200 -0.841 0.000 1.248 147 S CB -0.019 62.452 63.200 -1.215 0.000 0.932 147 S HN 0.711 nan 8.310 nan 0.000 0.472 148 M N 1.249 120.883 119.600 0.056 0.000 2.319 148 M HA 0.043 4.523 4.480 0.001 0.000 0.265 148 M C 1.855 178.149 176.300 -0.010 0.000 1.068 148 M CA 1.611 56.942 55.300 0.052 0.000 1.118 148 M CB -0.371 32.206 32.600 -0.038 0.000 1.395 148 M HN 0.522 nan 8.290 nan 0.000 0.435 149 Q N -1.381 118.410 119.800 -0.015 0.000 2.619 149 Q HA 0.181 4.522 4.340 0.001 0.000 0.230 149 Q C -0.021 175.978 176.000 -0.002 0.000 0.871 149 Q CA 0.062 55.865 55.803 0.000 0.000 0.934 149 Q CB 0.391 29.141 28.738 0.021 0.000 1.183 149 Q HN 0.396 nan 8.270 nan 0.000 0.631 150 E N 1.844 122.049 120.200 0.007 0.000 2.349 150 E HA 0.161 4.512 4.350 0.001 0.000 0.265 150 E C -0.695 175.850 176.600 -0.091 0.000 1.064 150 E CA -0.124 56.305 56.400 0.049 0.000 0.886 150 E CB 0.779 30.638 29.700 0.265 0.000 1.036 150 E HN -0.009 nan 8.360 nan 0.000 0.413 151 K N 2.589 122.979 120.400 -0.017 0.000 2.363 151 K HA 0.137 4.457 4.320 0.001 0.000 0.240 151 K C -0.382 176.220 176.600 0.004 0.000 1.169 151 K CA -0.122 56.123 56.287 -0.070 0.000 1.131 151 K CB -0.192 32.275 32.500 -0.056 0.000 1.771 151 K HN 0.448 nan 8.250 nan 0.000 0.380 152 F N -1.981 117.967 119.950 -0.003 0.000 2.735 152 F HA 0.364 4.891 4.527 0.001 0.000 0.308 152 F C 0.590 176.383 175.800 -0.011 0.000 1.112 152 F CA -1.237 56.753 58.000 -0.016 0.000 1.235 152 F CB -0.049 38.937 39.000 -0.022 0.000 1.027 152 F HN 0.056 nan 8.300 nan 0.000 0.528 153 G N 0.999 109.716 108.800 -0.138 0.000 2.406 153 G HA2 0.455 4.415 3.960 0.001 0.000 0.251 153 G HA3 0.455 4.415 3.960 0.001 0.000 0.251 153 G C -0.548 174.380 174.900 0.048 0.000 1.271 153 G CA -0.102 44.945 45.100 -0.088 0.000 0.859 153 G HN 0.317 nan 8.290 nan 0.000 0.540 154 S N 0.141 115.829 115.700 -0.021 0.000 2.715 154 S HA 0.695 5.165 4.470 0.001 0.000 0.307 154 S C -0.621 173.848 174.600 -0.219 0.000 1.119 154 S CA -0.655 57.481 58.200 -0.108 0.000 0.937 154 S CB 1.528 64.569 63.200 -0.265 0.000 1.150 154 S HN 0.422 nan 8.310 nan 0.000 0.521 155 I N 1.707 122.093 120.570 -0.305 0.000 2.465 155 I HA 0.460 4.630 4.170 0.001 0.000 0.291 155 I C -1.334 174.602 176.117 -0.301 0.000 1.014 155 I CA -0.520 60.632 61.300 -0.247 0.000 1.093 155 I CB 1.095 38.948 38.000 -0.244 0.000 1.267 155 I HN 0.632 nan 8.210 nan 0.000 0.431 156 Y N 3.646 123.915 120.300 -0.052 0.000 2.598 156 Y HA 0.568 5.119 4.550 0.001 0.000 0.340 156 Y C 0.060 175.888 175.900 -0.120 0.000 1.038 156 Y CA -0.574 57.487 58.100 -0.064 0.000 1.100 156 Y CB 2.153 40.575 38.460 -0.064 0.000 1.281 156 Y HN 0.578 nan 8.280 nan 0.000 0.488 157 C N 3.101 122.377 119.300 -0.040 0.000 2.397 157 C HA 0.557 5.017 4.460 0.001 0.000 0.325 157 C C -1.346 173.507 174.990 -0.229 0.000 1.201 157 C CA -0.909 57.842 59.018 -0.445 0.000 1.377 157 C CB -1.098 26.108 27.740 -0.890 0.000 2.038 157 C HN 0.685 nan 8.230 nan 0.000 0.457 158 F N 6.851 126.564 119.950 -0.394 0.000 2.313 158 F HA 0.461 4.989 4.527 0.001 0.000 0.369 158 F C 0.952 176.584 175.800 -0.280 0.000 1.109 158 F CA -0.256 57.590 58.000 -0.257 0.000 1.132 158 F CB 0.894 39.773 39.000 -0.201 0.000 1.291 158 F HN 0.763 nan 8.300 nan 0.000 0.496 159 T N 0.720 114.931 114.554 -0.571 0.000 2.813 159 T HA 0.114 4.465 4.350 0.001 0.000 0.297 159 T C 1.542 175.909 174.700 -0.555 0.000 1.036 159 T CA 0.090 61.898 62.100 -0.488 0.000 1.044 159 T CB 1.004 69.671 68.868 -0.335 0.000 0.993 159 T HN 0.686 nan 8.240 nan 0.000 0.535 160 T N -1.390 112.968 114.554 -0.327 0.000 2.929 160 T HA -0.138 4.212 4.350 0.001 0.000 0.271 160 T C 1.109 175.676 174.700 -0.220 0.000 1.085 160 T CA 1.213 63.172 62.100 -0.234 0.000 1.125 160 T CB -0.526 68.266 68.868 -0.128 0.000 0.874 160 T HN 0.849 nan 8.240 nan 0.000 0.494 161 D N 0.745 121.005 120.400 -0.234 0.000 2.358 161 D HA 0.236 4.877 4.640 0.001 0.000 0.224 161 D C 1.430 177.607 176.300 -0.204 0.000 1.123 161 D CA 0.287 54.187 54.000 -0.168 0.000 0.833 161 D CB -0.572 40.159 40.800 -0.115 0.000 0.946 161 D HN 0.576 nan 8.370 nan 0.000 0.505 162 G N 0.665 109.229 108.800 -0.392 0.000 2.148 162 G HA2 -0.257 3.704 3.960 0.001 0.000 0.254 162 G HA3 -0.257 3.704 3.960 0.001 0.000 0.254 162 G C -0.002 174.752 174.900 -0.242 0.000 0.981 162 G CA -0.207 44.662 45.100 -0.384 0.000 0.670 162 G HN 0.357 nan 8.290 nan 0.000 0.528 163 Q N -0.699 118.929 119.800 -0.286 0.000 2.243 163 Q HA 0.632 4.972 4.340 0.001 0.000 0.252 163 Q C 0.113 176.105 176.000 -0.014 0.000 0.909 163 Q CA -0.588 55.155 55.803 -0.100 0.000 0.922 163 Q CB 1.542 30.221 28.738 -0.098 0.000 1.215 163 Q HN 0.344 nan 8.270 nan 0.000 0.427 164 M N 4.174 123.852 119.600 0.130 0.000 2.080 164 M HA 0.383 4.863 4.480 0.001 0.000 0.350 164 M C -1.428 174.958 176.300 0.143 0.000 1.143 164 M CA -0.037 55.379 55.300 0.193 0.000 1.064 164 M CB 0.055 32.740 32.600 0.142 0.000 1.429 164 M HN 0.487 nan 8.290 nan 0.000 0.418 165 I N 3.588 124.228 120.570 0.116 0.000 2.362 165 I HA 0.308 4.478 4.170 0.001 0.000 0.289 165 I C -0.035 176.140 176.117 0.096 0.000 0.994 165 I CA -0.705 60.644 61.300 0.081 0.000 1.158 165 I CB 1.641 39.631 38.000 -0.015 0.000 1.315 165 I HN 0.574 nan 8.210 nan 0.000 0.451 166 Q N 5.006 124.830 119.800 0.040 0.000 2.286 166 Q HA 0.137 4.477 4.340 0.001 0.000 0.267 166 Q C 0.680 176.589 176.000 -0.151 0.000 1.028 166 Q CA -0.269 55.387 55.803 -0.244 0.000 0.901 166 Q CB 1.280 29.840 28.738 -0.297 0.000 1.183 166 Q HN 0.767 nan 8.270 nan 0.000 0.392 167 V N 0.149 119.969 119.914 -0.157 0.000 3.471 167 V HA 0.316 4.436 4.120 0.001 0.000 0.258 167 V C 0.200 176.240 176.094 -0.090 0.000 1.192 167 V CA 0.445 62.694 62.300 -0.085 0.000 1.116 167 V CB 0.422 32.232 31.823 -0.022 0.000 0.792 167 V HN 0.698 nan 8.190 nan 0.000 0.459 168 D N -2.181 118.155 120.400 -0.107 0.000 2.742 168 D HA 0.546 5.187 4.640 0.001 0.000 0.262 168 D C -0.815 175.494 176.300 0.014 0.000 1.240 168 D CA 0.389 54.383 54.000 -0.009 0.000 0.752 168 D CB 2.100 42.963 40.800 0.105 0.000 1.290 168 D HN 0.136 nan 8.370 nan 0.000 0.420 169 T N -0.450 114.132 114.554 0.046 0.000 2.618 169 T HA 0.657 5.007 4.350 0.001 0.000 0.293 169 T C -0.899 173.781 174.700 -0.033 0.000 1.093 169 T CA 0.974 63.109 62.100 0.058 0.000 1.061 169 T CB 0.493 69.352 68.868 -0.015 0.000 1.498 169 T HN 1.384 nan 8.240 nan 0.000 0.494 170 A N -0.007 122.792 122.820 -0.036 0.000 2.969 170 A HA -0.065 4.256 4.320 0.001 0.000 0.252 170 A C -0.195 177.222 177.584 -0.277 0.000 1.377 170 A CA 0.789 52.740 52.037 -0.143 0.000 0.859 170 A CB -2.751 16.124 19.000 -0.209 0.000 1.077 170 A HN 0.552 nan 8.150 nan 0.000 0.671 171 F N -0.350 119.501 119.950 -0.166 0.000 2.397 171 F HA 0.521 5.049 4.527 0.001 0.000 0.331 171 F C 1.055 176.760 175.800 -0.159 0.000 1.090 171 F CA 0.143 58.034 58.000 -0.182 0.000 1.065 171 F CB 1.208 40.096 39.000 -0.187 0.000 1.184 171 F HN 0.328 nan 8.300 nan 0.000 0.499 172 Q N 3.515 123.380 119.800 0.109 0.000 2.571 172 Q HA 0.233 4.574 4.340 0.001 0.000 0.222 172 Q C -1.110 174.994 176.000 0.173 0.000 1.167 172 Q CA -0.520 55.317 55.803 0.058 0.000 0.966 172 Q CB -0.185 28.592 28.738 0.065 0.000 1.274 172 Q HN 0.670 nan 8.270 nan 0.000 0.552 173 F N 3.142 123.035 119.950 -0.094 0.000 2.659 173 F HA -0.166 4.361 4.527 0.001 0.000 0.368 173 F C -2.294 173.481 175.800 -0.040 0.000 1.083 173 F CA -0.310 57.635 58.000 -0.090 0.000 1.195 173 F CB -0.223 38.719 39.000 -0.097 0.000 1.616 173 F HN 0.436 nan 8.300 nan 0.000 0.801 174 P HA 0.096 nan 4.420 nan 0.000 0.271 174 P C -0.260 176.961 177.300 -0.132 0.000 1.220 174 P CA 0.193 63.190 63.100 -0.171 0.000 0.768 174 P CB 1.562 33.003 31.700 -0.431 0.000 0.848 175 N N 2.167 120.867 118.700 -0.002 0.000 2.833 175 N HA 0.150 4.891 4.740 0.001 0.000 0.168 175 N C 0.685 176.206 175.510 0.018 0.000 1.383 175 N CA 0.167 53.252 53.050 0.059 0.000 1.103 175 N CB -0.244 38.361 38.487 0.195 0.000 1.235 175 N HN 0.421 nan 8.380 nan 0.000 0.437 176 G N 1.010 109.836 108.800 0.042 0.000 2.594 176 G HA2 0.426 4.387 3.960 0.001 0.000 0.243 176 G HA3 0.426 4.387 3.960 0.001 0.000 0.243 176 G C -0.443 174.442 174.900 -0.024 0.000 1.229 176 G CA -0.051 45.063 45.100 0.023 0.000 0.843 176 G HN 0.467 nan 8.290 nan 0.000 0.578 177 I N -0.086 120.468 120.570 -0.027 0.000 2.775 177 I HA 0.653 4.824 4.170 0.001 0.000 0.295 177 I C -0.698 175.391 176.117 -0.046 0.000 1.287 177 I CA -0.802 60.463 61.300 -0.058 0.000 1.029 177 I CB 1.992 39.968 38.000 -0.041 0.000 1.282 177 I HN 0.846 nan 8.210 nan 0.000 0.426 178 A N 5.703 128.467 122.820 -0.093 0.000 2.587 178 A HA 0.826 5.147 4.320 0.001 0.000 0.293 178 A C -1.995 175.572 177.584 -0.028 0.000 1.087 178 A CA -0.529 51.492 52.037 -0.026 0.000 0.692 178 A CB 2.044 20.955 19.000 -0.148 0.000 1.291 178 A HN 0.405 nan 8.150 nan 0.000 0.407 179 V N 1.533 121.483 119.914 0.060 0.000 2.444 179 V HA 0.534 4.655 4.120 0.001 0.000 0.294 179 V C 0.201 176.172 176.094 -0.206 0.000 1.022 179 V CA -0.579 61.609 62.300 -0.188 0.000 0.850 179 V CB 1.515 33.148 31.823 -0.316 0.000 0.992 179 V HN 0.896 nan 8.190 nan 0.000 0.426 180 R N 3.045 123.321 120.500 -0.373 0.000 2.312 180 R HA 0.530 4.871 4.340 0.001 0.000 0.311 180 R C -0.982 175.034 176.300 -0.474 0.000 1.004 180 R CA -0.461 55.297 56.100 -0.569 0.000 0.902 180 R CB 0.668 30.674 30.300 -0.491 0.000 1.073 180 R HN 0.826 nan 8.270 nan 0.000 0.457 181 H N 2.394 121.297 119.070 -0.278 0.000 2.616 181 H HA 0.309 4.866 4.556 0.001 0.000 0.353 181 H C 0.261 175.581 175.328 -0.014 0.000 1.170 181 H CA -0.659 55.319 56.048 -0.115 0.000 1.212 181 H CB 1.282 30.948 29.762 -0.161 0.000 1.653 181 H HN 0.287 nan 8.280 nan 0.000 0.537 182 M N 0.894 120.589 119.600 0.157 0.000 2.103 182 M HA 0.038 4.518 4.480 0.001 0.000 0.291 182 M C 1.011 177.372 176.300 0.101 0.000 1.216 182 M CA 0.002 55.346 55.300 0.073 0.000 1.132 182 M CB 0.208 32.805 32.600 -0.005 0.000 1.396 182 M HN 0.659 nan 8.290 nan 0.000 0.479 183 N N 0.922 119.658 118.700 0.060 0.000 2.381 183 N HA -0.149 4.592 4.740 0.001 0.000 0.182 183 N C 0.460 176.014 175.510 0.073 0.000 1.025 183 N CA 1.011 54.100 53.050 0.065 0.000 0.888 183 N CB -0.198 38.315 38.487 0.043 0.000 0.965 183 N HN 0.599 nan 8.380 nan 0.000 0.438 184 D N -1.666 118.775 120.400 0.067 0.000 2.336 184 D HA 0.173 4.813 4.640 0.001 0.000 0.229 184 D C 1.184 177.544 176.300 0.100 0.000 1.061 184 D CA 0.396 54.435 54.000 0.066 0.000 0.875 184 D CB -0.247 40.578 40.800 0.043 0.000 0.904 184 D HN 0.122 nan 8.370 nan 0.000 0.525 185 G N 0.450 109.347 108.800 0.162 0.000 2.176 185 G HA2 -0.365 3.596 3.960 0.001 0.000 0.253 185 G HA3 -0.365 3.596 3.960 0.001 0.000 0.253 185 G C 0.307 175.422 174.900 0.359 0.000 0.979 185 G CA -0.012 45.253 45.100 0.276 0.000 0.641 185 G HN 0.613 nan 8.290 nan 0.000 0.530 186 R N 1.102 121.749 120.500 0.244 0.000 2.390 186 R HA 0.485 4.825 4.340 0.001 0.000 0.291 186 R C -2.456 173.971 176.300 0.212 0.000 1.070 186 R CA -1.691 54.537 56.100 0.213 0.000 1.014 186 R CB 0.672 31.034 30.300 0.104 0.000 1.007 186 R HN 0.038 nan 8.270 nan 0.000 0.466 187 P HA -0.040 nan 4.420 nan 0.000 0.266 187 P C -1.240 176.044 177.300 -0.028 0.000 1.215 187 P CA 0.434 63.456 63.100 -0.129 0.000 0.763 187 P CB 0.288 31.949 31.700 -0.066 0.000 0.806 188 Y N 3.357 123.503 120.300 -0.258 0.000 2.472 188 Y HA 0.210 4.760 4.550 0.000 0.000 0.288 188 Y C 0.572 176.358 175.900 -0.189 0.000 1.154 188 Y CA 0.148 58.150 58.100 -0.165 0.000 1.238 188 Y CB 0.890 39.278 38.460 -0.120 0.000 1.287 188 Y HN 0.270 nan 8.280 nan 0.000 0.524 189 Q N 1.164 120.722 119.800 -0.403 0.000 2.423 189 Q HA 0.371 4.712 4.340 0.001 0.000 0.278 189 Q C -2.111 173.617 176.000 -0.454 0.000 1.097 189 Q CA -1.097 54.411 55.803 -0.492 0.000 0.809 189 Q CB 3.163 31.528 28.738 -0.623 0.000 1.391 189 Q HN 0.247 nan 8.270 nan 0.000 0.428 190 L N 2.880 123.856 121.223 -0.412 0.000 2.305 190 L HA 0.480 4.820 4.340 0.001 0.000 0.284 190 L C -1.479 175.225 176.870 -0.277 0.000 1.013 190 L CA -0.371 54.207 54.840 -0.436 0.000 0.819 190 L CB 1.070 42.775 42.059 -0.590 0.000 1.227 190 L HN 0.488 nan 8.230 nan 0.000 0.417 191 I N 6.500 126.884 120.570 -0.309 0.000 2.354 191 I HA 0.434 4.604 4.170 0.001 0.000 0.292 191 I C -0.460 175.542 176.117 -0.192 0.000 0.989 191 I CA -0.583 60.512 61.300 -0.342 0.000 1.188 191 I CB 1.566 39.228 38.000 -0.564 0.000 1.342 191 I HN 0.258 nan 8.210 nan 0.000 0.457 192 V N 5.174 125.046 119.914 -0.070 0.000 2.540 192 V HA 0.650 4.770 4.120 0.001 0.000 0.302 192 V C 0.339 176.467 176.094 0.057 0.000 1.035 192 V CA -0.818 61.456 62.300 -0.044 0.000 0.873 192 V CB 1.840 33.601 31.823 -0.104 0.000 0.992 192 V HN 0.855 nan 8.190 nan 0.000 0.428 193 A N 3.304 126.137 122.820 0.021 0.000 2.289 193 A HA 0.638 4.958 4.320 0.001 0.000 0.298 193 A C -0.016 177.665 177.584 0.163 0.000 1.208 193 A CA -0.348 51.746 52.037 0.094 0.000 0.845 193 A CB 0.420 19.457 19.000 0.061 0.000 1.125 193 A HN 0.894 nan 8.150 nan 0.000 0.517 194 E N 2.823 123.193 120.200 0.282 0.000 2.173 194 E HA 0.259 4.610 4.350 0.001 0.000 0.249 194 E C 0.463 177.203 176.600 0.233 0.000 0.923 194 E CA -0.307 56.293 56.400 0.333 0.000 0.754 194 E CB 0.429 30.479 29.700 0.583 0.000 1.177 194 E HN 0.750 nan 8.360 nan 0.000 0.430 195 T N 4.549 119.219 114.554 0.195 0.000 2.505 195 T HA -0.156 4.195 4.350 0.001 0.000 0.259 195 T C -0.945 173.785 174.700 0.050 0.000 1.158 195 T CA 1.746 63.907 62.100 0.102 0.000 1.190 195 T CB -0.977 67.896 68.868 0.009 0.000 0.864 195 T HN 0.539 nan 8.240 nan 0.000 0.413 196 P HA -0.103 nan 4.420 nan 0.000 0.218 196 P C 1.543 178.859 177.300 0.027 0.000 1.148 196 P CA 1.735 64.829 63.100 -0.009 0.000 0.822 196 P CB -0.528 31.159 31.700 -0.023 0.000 0.784 197 T N -4.169 110.437 114.554 0.086 0.000 3.148 197 T HA 0.076 4.426 4.350 0.001 0.000 0.253 197 T C 0.878 175.625 174.700 0.078 0.000 1.134 197 T CA -0.005 62.154 62.100 0.098 0.000 1.051 197 T CB -0.729 68.245 68.868 0.175 0.000 0.959 197 T HN -0.053 nan 8.240 nan 0.000 0.525 198 K N 0.354 120.797 120.400 0.071 0.000 3.160 198 K HA -0.130 4.191 4.320 0.001 0.000 0.280 198 K C -0.447 176.185 176.600 0.052 0.000 1.154 198 K CA 0.879 57.209 56.287 0.072 0.000 0.822 198 K CB -1.950 30.588 32.500 0.063 0.000 1.239 198 K HN 0.603 nan 8.250 nan 0.000 0.489 199 K N 0.144 120.557 120.400 0.021 0.000 2.267 199 K HA 0.635 4.956 4.320 0.001 0.000 0.246 199 K C 0.075 176.601 176.600 -0.123 0.000 0.954 199 K CA -0.875 55.312 56.287 -0.167 0.000 0.824 199 K CB 1.631 33.910 32.500 -0.368 0.000 1.167 199 K HN -0.053 nan 8.250 nan 0.000 0.431 200 L N 2.040 123.105 121.223 -0.264 0.000 2.356 200 L HA 0.473 4.813 4.340 0.001 0.000 0.277 200 L C -1.290 175.482 176.870 -0.163 0.000 0.996 200 L CA -0.794 53.982 54.840 -0.106 0.000 0.822 200 L CB 1.004 43.009 42.059 -0.091 0.000 1.256 200 L HN 0.525 nan 8.230 nan 0.000 0.413 201 W N 1.700 122.995 121.300 -0.008 0.000 2.578 201 W HA 0.631 5.292 4.660 0.000 0.000 0.346 201 W C 0.229 176.667 176.519 -0.134 0.000 1.075 201 W CA -0.343 56.984 57.345 -0.029 0.000 1.233 201 W CB 2.030 31.529 29.460 0.065 0.000 1.358 201 W HN 0.451 nan 8.180 nan 0.000 0.574 202 S N 0.795 116.522 115.700 0.044 0.000 2.599 202 S HA 0.805 5.275 4.470 0.001 0.000 0.287 202 S C -1.651 172.820 174.600 -0.215 0.000 1.105 202 S CA -0.783 57.340 58.200 -0.128 0.000 0.899 202 S CB 1.701 64.760 63.200 -0.235 0.000 1.100 202 S HN 0.384 nan 8.310 nan 0.000 0.482 203 Y N -0.396 119.820 120.300 -0.140 0.000 2.581 203 Y HA 0.491 5.041 4.550 0.001 0.000 0.345 203 Y C -0.659 175.123 175.900 -0.195 0.000 1.036 203 Y CA -0.960 57.070 58.100 -0.117 0.000 1.042 203 Y CB 1.554 39.935 38.460 -0.131 0.000 1.289 203 Y HN 0.617 nan 8.280 nan 0.000 0.471 204 D N 2.196 122.623 120.400 0.045 0.000 2.225 204 D HA 0.363 5.004 4.640 0.001 0.000 0.248 204 D C -0.431 175.863 176.300 -0.010 0.000 1.096 204 D CA -0.026 53.962 54.000 -0.019 0.000 0.863 204 D CB 1.625 42.462 40.800 0.061 0.000 1.156 204 D HN 0.380 nan 8.370 nan 0.000 0.450 205 I N 3.072 123.610 120.570 -0.054 0.000 2.312 205 I HA 0.052 4.222 4.170 0.001 0.000 0.291 205 I C 1.400 177.543 176.117 0.043 0.000 1.031 205 I CA -0.370 60.892 61.300 -0.064 0.000 1.293 205 I CB 0.944 38.842 38.000 -0.171 0.000 1.403 205 I HN 0.014 nan 8.210 nan 0.000 0.484 206 K N 4.449 124.887 120.400 0.062 0.000 2.361 206 K HA 0.382 4.702 4.320 0.001 0.000 0.194 206 K C 0.576 177.222 176.600 0.077 0.000 1.032 206 K CA 0.021 56.350 56.287 0.071 0.000 1.048 206 K CB 0.995 33.534 32.500 0.066 0.000 0.842 206 K HN 0.872 nan 8.250 nan 0.000 0.526 207 G N 1.056 109.919 108.800 0.105 0.000 2.315 207 G HA2 0.147 4.107 3.960 0.001 0.000 0.294 207 G HA3 0.147 4.107 3.960 0.001 0.000 0.294 207 G C -3.183 171.816 174.900 0.164 0.000 1.300 207 G CA -1.052 44.114 45.100 0.110 0.000 0.843 207 G HN -0.301 nan 8.290 nan 0.000 0.527 208 P HA 0.343 nan 4.420 nan 0.000 0.260 208 P C 0.709 178.017 177.300 0.015 0.000 1.185 208 P CA 1.855 64.981 63.100 0.043 0.000 0.763 208 P CB 1.002 32.679 31.700 -0.039 0.000 0.776 209 A N 2.936 125.729 122.820 -0.044 0.000 2.826 209 A HA -0.271 4.050 4.320 0.001 0.000 0.274 209 A C 0.103 177.761 177.584 0.124 0.000 1.443 209 A CA 1.165 53.177 52.037 -0.042 0.000 0.833 209 A CB -2.328 16.593 19.000 -0.132 0.000 1.023 209 A HN 0.588 nan 8.150 nan 0.000 0.600 210 K N 0.227 120.760 120.400 0.222 0.000 2.521 210 K HA 0.649 4.969 4.320 0.001 0.000 0.248 210 K C -0.239 176.433 176.600 0.121 0.000 0.978 210 K CA -0.125 56.242 56.287 0.133 0.000 0.947 210 K CB 1.155 33.711 32.500 0.093 0.000 1.165 210 K HN 0.692 nan 8.250 nan 0.000 0.445 211 I N -0.698 119.915 120.570 0.070 0.000 2.689 211 I HA 0.564 4.734 4.170 0.001 0.000 0.299 211 I C -0.756 175.426 176.117 0.107 0.000 1.059 211 I CA -0.843 60.472 61.300 0.024 0.000 1.055 211 I CB 2.157 40.047 38.000 -0.182 0.000 1.243 211 I HN 0.476 nan 8.210 nan 0.000 0.425 212 E N 2.085 122.383 120.200 0.162 0.000 2.460 212 E HA 0.327 4.678 4.350 0.001 0.000 0.277 212 E C -1.051 175.644 176.600 0.158 0.000 1.010 212 E CA -1.204 55.293 56.400 0.162 0.000 0.838 212 E CB 1.092 30.850 29.700 0.097 0.000 1.448 212 E HN 0.733 nan 8.360 nan 0.000 0.462 213 N N 1.575 120.333 118.700 0.097 0.000 2.681 213 N HA -0.194 4.547 4.740 0.001 0.000 0.259 213 N C -1.081 174.416 175.510 -0.021 0.000 1.066 213 N CA 0.657 53.735 53.050 0.046 0.000 0.717 213 N CB -0.782 37.735 38.487 0.050 0.000 0.885 213 N HN 0.486 nan 8.380 nan 0.000 0.547 214 K N 1.559 121.909 120.400 -0.084 0.000 2.416 214 K HA 0.108 4.428 4.320 0.001 0.000 0.283 214 K C -0.444 176.114 176.600 -0.070 0.000 1.037 214 K CA 0.269 56.360 56.287 -0.327 0.000 0.995 214 K CB 0.365 32.662 32.500 -0.339 0.000 0.938 214 K HN 0.291 nan 8.250 nan 0.000 0.475 215 K N 2.489 122.878 120.400 -0.019 0.000 2.477 215 K HA 0.268 4.588 4.320 0.001 0.000 0.255 215 K C -1.205 175.415 176.600 0.033 0.000 0.952 215 K CA -1.052 55.272 56.287 0.061 0.000 0.826 215 K CB 2.299 34.816 32.500 0.028 0.000 1.331 215 K HN 0.203 nan 8.250 nan 0.000 0.437 216 V N 2.529 122.327 119.914 -0.194 0.000 2.415 216 V HA -0.015 4.106 4.120 0.001 0.000 0.267 216 V C 0.293 176.225 176.094 -0.270 0.000 1.042 216 V CA 0.173 62.136 62.300 -0.561 0.000 1.000 216 V CB 0.084 31.547 31.823 -0.601 0.000 1.015 216 V HN 0.828 nan 8.190 nan 0.000 0.478 217 W N 5.040 126.087 121.300 -0.421 0.000 2.539 217 W HA 0.416 5.077 4.660 0.001 0.000 0.281 217 W C 1.026 177.347 176.519 -0.330 0.000 1.220 217 W CA 0.893 58.060 57.345 -0.297 0.000 1.332 217 W CB 0.341 29.658 29.460 -0.238 0.000 1.095 217 W HN 0.628 nan 8.180 nan 0.000 0.571 218 G N -1.021 107.578 108.800 -0.334 0.000 2.684 218 G HA2 0.390 4.351 3.960 0.001 0.000 0.290 218 G HA3 0.390 4.351 3.960 0.001 0.000 0.290 218 G C -2.092 172.493 174.900 -0.525 0.000 1.425 218 G CA -0.800 44.037 45.100 -0.439 0.000 0.822 218 G HN 0.024 nan 8.290 nan 0.000 0.482 219 H N 0.454 119.565 119.070 0.067 0.000 2.529 219 H HA 0.369 4.925 4.556 0.001 0.000 0.348 219 H C -0.433 175.029 175.328 0.222 0.000 1.079 219 H CA -0.503 55.589 56.048 0.073 0.000 1.198 219 H CB 2.188 31.961 29.762 0.018 0.000 1.521 219 H HN 0.169 nan 8.280 nan 0.000 0.514 220 I N 4.709 125.438 120.570 0.266 0.000 2.395 220 I HA 0.180 4.350 4.170 0.001 0.000 0.289 220 I C -1.965 174.269 176.117 0.196 0.000 1.023 220 I CA -2.434 59.032 61.300 0.277 0.000 1.350 220 I CB 0.778 38.918 38.000 0.232 0.000 1.409 220 I HN 0.276 nan 8.210 nan 0.000 0.507 221 P HA 0.447 nan 4.420 nan 0.000 0.274 221 P C -0.120 177.282 177.300 0.171 0.000 1.237 221 P CA 0.145 63.300 63.100 0.092 0.000 0.793 221 P CB 0.699 32.397 31.700 -0.003 0.000 0.977 222 G N 0.143 109.027 108.800 0.140 0.000 2.675 222 G HA2 0.015 3.975 3.960 0.001 0.000 0.686 222 G HA3 0.015 3.975 3.960 0.001 0.000 0.686 222 G C 0.224 175.220 174.900 0.160 0.000 1.215 222 G CA -0.095 45.162 45.100 0.263 0.000 0.777 222 G HN 0.667 nan 8.290 nan 0.000 0.638 223 T N -1.904 112.743 114.554 0.155 0.000 3.040 223 T HA 0.324 4.674 4.350 0.001 0.000 0.266 223 T C 1.025 175.721 174.700 -0.006 0.000 1.005 223 T CA 0.879 62.994 62.100 0.026 0.000 0.906 223 T CB -0.191 68.698 68.868 0.035 0.000 1.082 223 T HN 1.474 nan 8.240 nan 0.000 0.531 224 H N 1.175 120.272 119.070 0.046 0.000 2.801 224 H HA 0.317 4.873 4.556 0.001 0.000 0.377 224 H C -0.416 174.966 175.328 0.089 0.000 1.304 224 H CA -0.115 55.969 56.048 0.060 0.000 1.451 224 H CB 0.421 30.219 29.762 0.060 0.000 1.474 224 H HN 0.093 nan 8.280 nan 0.000 0.620 225 E N 0.470 120.728 120.200 0.096 0.000 2.316 225 E HA 0.367 4.718 4.350 0.001 0.000 0.275 225 E C 0.844 177.563 176.600 0.198 0.000 1.029 225 E CA 0.724 57.167 56.400 0.073 0.000 0.871 225 E CB 1.175 30.959 29.700 0.141 0.000 1.022 225 E HN 0.901 nan 8.360 nan 0.000 0.418 226 G N 1.415 110.246 108.800 0.050 0.000 2.295 226 G HA2 0.293 4.254 3.960 0.001 0.000 0.195 226 G HA3 0.293 4.254 3.960 0.001 0.000 0.195 226 G C 0.037 174.977 174.900 0.068 0.000 1.269 226 G CA 0.014 45.214 45.100 0.167 0.000 1.170 226 G HN 0.988 nan 8.290 nan 0.000 0.511 227 G N -1.552 107.418 108.800 0.284 0.000 2.332 227 G HA2 0.596 4.556 3.960 0.001 0.000 0.265 227 G HA3 0.596 4.556 3.960 0.001 0.000 0.265 227 G C 0.222 175.276 174.900 0.256 0.000 1.329 227 G CA 1.072 46.322 45.100 0.249 0.000 0.949 227 G HN 2.458 nan 8.290 nan 0.000 0.476 228 A N 0.112 123.051 122.820 0.199 0.000 2.545 228 A HA 0.478 4.798 4.320 0.001 0.000 0.253 228 A C 0.702 178.376 177.584 0.149 0.000 1.074 228 A CA 1.626 53.770 52.037 0.178 0.000 0.760 228 A CB 0.121 19.205 19.000 0.140 0.000 1.005 228 A HN 0.755 nan 8.150 nan 0.000 0.506 229 D N 2.021 122.516 120.400 0.158 0.000 3.180 229 D HA 0.353 4.994 4.640 0.001 0.000 0.226 229 D C 1.124 177.492 176.300 0.113 0.000 1.252 229 D CA 0.868 54.945 54.000 0.128 0.000 1.287 229 D CB 0.156 41.044 40.800 0.146 0.000 0.919 229 D HN 0.636 nan 8.370 nan 0.000 0.186 230 G N 0.050 108.922 108.800 0.121 0.000 2.537 230 G HA2 0.574 4.534 3.960 0.001 0.000 0.273 230 G HA3 0.574 4.534 3.960 0.001 0.000 0.273 230 G C -0.001 174.957 174.900 0.098 0.000 1.189 230 G CA -0.118 45.048 45.100 0.111 0.000 0.881 230 G HN 0.483 nan 8.290 nan 0.000 0.535 231 M N -0.647 118.999 119.600 0.076 0.000 2.682 231 M HA 0.677 5.157 4.480 0.001 0.000 0.272 231 M C -2.234 174.085 176.300 0.031 0.000 1.232 231 M CA -1.030 54.287 55.300 0.028 0.000 0.849 231 M CB 2.689 35.251 32.600 -0.064 0.000 1.695 231 M HN 0.355 nan 8.290 nan 0.000 0.481 232 D N 0.180 120.571 120.400 -0.014 0.000 2.648 232 D HA 0.535 5.175 4.640 0.001 0.000 0.244 232 D C -1.988 174.307 176.300 -0.009 0.000 1.244 232 D CA -0.211 53.823 54.000 0.056 0.000 0.772 232 D CB 2.272 43.231 40.800 0.266 0.000 1.379 232 D HN 0.497 nan 8.370 nan 0.000 0.428 233 F N 1.190 121.233 119.950 0.155 0.000 2.399 233 F HA 0.251 4.779 4.527 0.001 0.000 0.328 233 F C 1.068 176.893 175.800 0.042 0.000 1.084 233 F CA -0.468 57.606 58.000 0.123 0.000 1.053 233 F CB 0.968 40.018 39.000 0.083 0.000 1.209 233 F HN 0.140 nan 8.300 nan 0.000 0.502 234 D N -0.262 120.315 120.400 0.295 0.000 2.478 234 D HA 0.133 4.773 4.640 0.001 0.000 0.263 234 D C 0.736 177.079 176.300 0.073 0.000 1.153 234 D CA -0.561 53.468 54.000 0.049 0.000 1.038 234 D CB 0.130 41.185 40.800 0.425 0.000 1.120 234 D HN 0.721 nan 8.370 nan 0.000 0.564 235 E N -0.925 119.274 120.200 -0.002 0.000 2.331 235 E HA -0.220 4.130 4.350 0.001 0.000 0.199 235 E C 0.081 176.727 176.600 0.076 0.000 1.008 235 E CA 0.965 57.379 56.400 0.023 0.000 0.843 235 E CB -0.274 29.425 29.700 -0.003 0.000 0.761 235 E HN 0.311 nan 8.360 nan 0.000 0.507 236 D N 0.728 121.208 120.400 0.134 0.000 2.342 236 D HA 0.054 4.694 4.640 0.001 0.000 0.221 236 D C -0.187 176.216 176.300 0.171 0.000 1.101 236 D CA -0.024 54.059 54.000 0.138 0.000 0.837 236 D CB 0.143 41.034 40.800 0.150 0.000 0.938 236 D HN 0.122 nan 8.370 nan 0.000 0.508 237 N N 0.590 119.401 118.700 0.185 0.000 2.782 237 N HA -0.193 4.548 4.740 0.001 0.000 0.251 237 N C -0.663 175.144 175.510 0.496 0.000 1.101 237 N CA 0.411 53.581 53.050 0.200 0.000 0.764 237 N CB -1.919 36.581 38.487 0.022 0.000 1.122 237 N HN 0.405 nan 8.380 nan 0.000 0.561 238 N N 0.507 119.500 118.700 0.488 0.000 2.514 238 N HA 0.374 5.115 4.740 0.001 0.000 0.277 238 N C -0.151 175.656 175.510 0.496 0.000 1.126 238 N CA -0.410 52.932 53.050 0.487 0.000 0.978 238 N CB 1.019 39.783 38.487 0.461 0.000 1.106 238 N HN 0.122 nan 8.380 nan 0.000 0.461 239 L N 3.481 124.945 121.223 0.401 0.000 2.265 239 L HA 0.425 4.765 4.340 0.001 0.000 0.289 239 L C -1.498 175.465 176.870 0.155 0.000 1.033 239 L CA -0.506 54.370 54.840 0.061 0.000 0.814 239 L CB 0.612 42.609 42.059 -0.102 0.000 1.203 239 L HN 0.405 nan 8.230 nan 0.000 0.423 240 L N 6.139 127.386 121.223 0.041 0.000 2.276 240 L HA 0.563 4.903 4.340 0.001 0.000 0.286 240 L C -0.507 176.406 176.870 0.072 0.000 1.061 240 L CA -0.091 54.768 54.840 0.032 0.000 0.807 240 L CB 1.638 43.635 42.059 -0.103 0.000 1.177 240 L HN 0.305 nan 8.230 nan 0.000 0.429 241 V N 2.688 122.692 119.914 0.150 0.000 2.483 241 V HA 0.630 4.750 4.120 0.001 0.000 0.297 241 V C 0.186 176.380 176.094 0.167 0.000 1.027 241 V CA -1.069 61.330 62.300 0.164 0.000 0.855 241 V CB 1.667 33.639 31.823 0.249 0.000 0.995 241 V HN 0.837 nan 8.190 nan 0.000 0.424 242 A N 3.683 126.596 122.820 0.156 0.000 2.484 242 A HA 0.264 4.584 4.320 0.001 0.000 0.268 242 A C 0.405 178.110 177.584 0.202 0.000 1.114 242 A CA 0.097 52.237 52.037 0.171 0.000 0.780 242 A CB -0.402 18.705 19.000 0.179 0.000 1.061 242 A HN 0.938 nan 8.150 nan 0.000 0.505 243 N N 2.898 121.713 118.700 0.193 0.000 2.801 243 N HA 0.147 4.887 4.740 0.001 0.000 0.235 243 N C -0.637 175.022 175.510 0.249 0.000 1.069 243 N CA -0.560 52.630 53.050 0.233 0.000 0.946 243 N CB 0.177 38.775 38.487 0.185 0.000 1.212 243 N HN 0.759 nan 8.380 nan 0.000 0.509 244 W N 3.663 125.029 121.300 0.109 0.000 2.443 244 W HA 0.114 4.774 4.660 0.001 0.000 0.335 244 W C 1.318 177.920 176.519 0.139 0.000 1.382 244 W CA 1.851 59.246 57.345 0.083 0.000 1.305 244 W CB 0.221 29.716 29.460 0.058 0.000 1.283 244 W HN 0.729 nan 8.180 nan 0.000 0.567 245 G N 2.438 111.125 108.800 -0.187 0.000 2.194 245 G HA2 -0.358 3.603 3.960 0.001 0.000 0.236 245 G HA3 -0.358 3.603 3.960 0.001 0.000 0.236 245 G C 0.920 175.560 174.900 -0.433 0.000 0.987 245 G CA 0.513 45.510 45.100 -0.172 0.000 0.635 245 G HN 1.099 nan 8.290 nan 0.000 0.520 246 S N -0.933 114.483 115.700 -0.473 0.000 2.523 246 S HA 0.496 4.967 4.470 0.001 0.000 0.217 246 S C 1.400 175.930 174.600 -0.116 0.000 0.996 246 S CA 1.237 59.167 58.200 -0.450 0.000 0.921 246 S CB 0.242 63.204 63.200 -0.397 0.000 0.829 246 S HN 1.484 nan 8.310 nan 0.000 0.495 247 S N 0.498 116.067 115.700 -0.218 0.000 3.382 247 S HA -0.150 4.320 4.470 0.001 0.000 0.293 247 S C -0.407 173.851 174.600 -0.571 0.000 1.262 247 S CA 1.221 59.189 58.200 -0.388 0.000 0.969 247 S CB -1.844 61.094 63.200 -0.436 0.000 1.136 247 S HN 0.936 nan 8.310 nan 0.000 0.635 248 H N -1.192 117.735 119.070 -0.237 0.000 2.928 248 H HA 0.731 5.288 4.556 0.001 0.000 0.371 248 H C -0.272 174.998 175.328 -0.096 0.000 1.186 248 H CA -0.648 55.286 56.048 -0.190 0.000 1.134 248 H CB 0.872 30.546 29.762 -0.147 0.000 1.824 248 H HN 0.195 nan 8.280 nan 0.000 0.554 249 I N 2.290 122.897 120.570 0.062 0.000 2.389 249 I HA 0.192 4.362 4.170 0.001 0.000 0.288 249 I C -0.465 175.688 176.117 0.060 0.000 0.999 249 I CA -0.785 60.556 61.300 0.067 0.000 1.129 249 I CB 1.236 39.262 38.000 0.042 0.000 1.288 249 I HN 0.410 nan 8.210 nan 0.000 0.444 250 E N 6.045 126.294 120.200 0.082 0.000 2.301 250 E HA 0.365 4.715 4.350 0.001 0.000 0.275 250 E C -0.720 175.890 176.600 0.018 0.000 1.030 250 E CA -0.548 55.854 56.400 0.002 0.000 0.852 250 E CB 2.355 32.062 29.700 0.013 0.000 1.060 250 E HN 0.186 nan 8.360 nan 0.000 0.401 251 V N 3.901 123.765 119.914 -0.084 0.000 2.350 251 V HA 0.308 4.428 4.120 0.001 0.000 0.285 251 V C -0.554 175.512 176.094 -0.048 0.000 1.014 251 V CA -0.617 61.703 62.300 0.033 0.000 0.831 251 V CB 0.061 31.959 31.823 0.126 0.000 1.000 251 V HN 0.449 nan 8.190 nan 0.000 0.433 252 F N 2.193 122.232 119.950 0.148 0.000 2.425 252 F HA 0.742 5.269 4.527 0.000 0.000 0.331 252 F C 1.136 177.059 175.800 0.204 0.000 1.085 252 F CA -0.238 57.848 58.000 0.144 0.000 1.028 252 F CB 1.462 40.578 39.000 0.193 0.000 1.177 252 F HN 0.562 nan 8.300 nan 0.000 0.487 253 G N 1.681 110.663 108.800 0.304 0.000 2.562 253 G HA2 0.331 4.291 3.960 0.001 0.000 0.275 253 G HA3 0.331 4.291 3.960 0.001 0.000 0.275 253 G C -2.054 173.056 174.900 0.350 0.000 1.196 253 G CA -1.325 43.935 45.100 0.267 0.000 0.908 253 G HN 0.427 nan 8.290 nan 0.000 0.524 254 P HA -0.110 nan 4.420 nan 0.000 0.217 254 P C 0.954 178.507 177.300 0.422 0.000 1.148 254 P CA 1.198 64.537 63.100 0.398 0.000 0.834 254 P CB 0.266 32.120 31.700 0.256 0.000 0.783 255 D N -1.671 118.848 120.400 0.198 0.000 2.340 255 D HA 0.119 4.760 4.640 0.001 0.000 0.220 255 D C 1.487 177.548 176.300 -0.398 0.000 1.039 255 D CA 1.003 55.029 54.000 0.044 0.000 0.866 255 D CB -0.043 40.763 40.800 0.011 0.000 0.913 255 D HN 0.116 nan 8.370 nan 0.000 0.523 256 G N 0.594 108.976 108.800 -0.697 0.000 2.539 256 G HA2 -0.045 3.916 3.960 0.001 0.000 0.256 256 G HA3 -0.045 3.916 3.960 0.001 0.000 0.256 256 G C 0.729 175.267 174.900 -0.603 0.000 1.233 256 G CA 0.048 44.188 45.100 -1.601 0.000 0.936 256 G HN 0.902 nan 8.290 nan 0.000 0.571 257 G N -2.194 106.279 108.800 -0.544 0.000 2.833 257 G HA2 0.124 4.085 3.960 0.001 0.000 0.260 257 G HA3 0.124 4.085 3.960 0.001 0.000 0.260 257 G C 0.073 175.047 174.900 0.123 0.000 1.412 257 G CA 1.161 46.175 45.100 -0.143 0.000 0.986 257 G HN 1.625 nan 8.290 nan 0.000 0.556 258 Q N 1.363 121.213 119.800 0.083 0.000 2.297 258 Q HA 0.588 4.929 4.340 0.001 0.000 0.268 258 Q C -2.533 173.341 176.000 -0.210 0.000 1.045 258 Q CA -1.683 54.146 55.803 0.044 0.000 0.861 258 Q CB 1.300 30.026 28.738 -0.019 0.000 1.344 258 Q HN 0.346 nan 8.270 nan 0.000 0.452 259 P HA -0.017 nan 4.420 nan 0.000 0.265 259 P C 0.218 177.318 177.300 -0.333 0.000 1.193 259 P CA 0.271 62.899 63.100 -0.788 0.000 0.765 259 P CB 0.466 31.771 31.700 -0.659 0.000 0.823 260 K N 3.166 123.428 120.400 -0.230 0.000 2.379 260 K HA 0.232 4.552 4.320 0.001 0.000 0.194 260 K C 0.521 177.095 176.600 -0.043 0.000 1.031 260 K CA 0.463 56.702 56.287 -0.080 0.000 1.037 260 K CB 0.380 32.881 32.500 0.002 0.000 0.824 260 K HN 0.383 nan 8.250 nan 0.000 0.516 261 M N 0.506 120.068 119.600 -0.064 0.000 2.694 261 M HA 0.344 4.825 4.480 0.001 0.000 0.276 261 M C -1.919 174.368 176.300 -0.023 0.000 1.167 261 M CA -0.677 54.625 55.300 0.003 0.000 0.849 261 M CB 2.041 34.713 32.600 0.120 0.000 1.705 261 M HN -0.025 nan 8.290 nan 0.000 0.504 262 R N 2.497 123.003 120.500 0.010 0.000 2.750 262 R HA 0.764 5.105 4.340 0.001 0.000 0.281 262 R C -1.449 174.910 176.300 0.097 0.000 0.972 262 R CA -0.846 55.267 56.100 0.021 0.000 0.912 262 R CB 2.287 32.557 30.300 -0.050 0.000 1.187 262 R HN 0.617 nan 8.270 nan 0.000 0.464 263 I N 1.933 122.558 120.570 0.092 0.000 2.382 263 I HA 0.359 4.530 4.170 0.001 0.000 0.286 263 I C 0.012 176.079 176.117 -0.084 0.000 1.002 263 I CA -0.792 60.523 61.300 0.024 0.000 1.135 263 I CB 1.819 39.793 38.000 -0.043 0.000 1.288 263 I HN 0.350 nan 8.210 nan 0.000 0.448 264 R N 5.333 125.728 120.500 -0.174 0.000 2.340 264 R HA 0.478 4.818 4.340 0.001 0.000 0.300 264 R C -1.159 174.728 176.300 -0.688 0.000 1.069 264 R CA -0.082 55.706 56.100 -0.519 0.000 0.984 264 R CB 0.667 30.724 30.300 -0.405 0.000 1.003 264 R HN 0.695 nan 8.270 nan 0.000 0.459 265 C N 5.997 124.679 119.300 -1.030 0.000 2.391 265 C HA 0.442 4.902 4.460 0.001 0.000 0.339 265 C C -1.411 172.624 174.990 -1.591 0.000 1.205 265 C CA -1.375 56.605 59.018 -1.730 0.000 1.937 265 C CB 1.864 28.412 27.740 -1.987 0.000 2.341 265 C HN 0.744 nan 8.230 nan 0.000 0.516 266 P HA 0.124 nan 4.420 nan 0.000 0.259 266 P C -0.728 176.078 177.300 -0.822 0.000 1.480 266 P CA 0.564 63.034 63.100 -1.051 0.000 0.842 266 P CB -0.385 30.807 31.700 -0.846 0.000 1.513 267 F N -3.459 116.110 119.950 -0.635 0.000 2.713 267 F HA 0.492 5.019 4.527 0.001 0.000 0.311 267 F C 1.072 176.623 175.800 -0.415 0.000 1.141 267 F CA -1.455 56.275 58.000 -0.450 0.000 0.939 267 F CB 0.699 39.445 39.000 -0.423 0.000 1.325 267 F HN -0.305 nan 8.300 nan 0.000 0.453 268 E N 0.210 120.357 120.200 -0.090 0.000 2.250 268 E HA 0.121 4.471 4.350 0.001 0.000 0.192 268 E C -0.135 176.293 176.600 -0.287 0.000 0.986 268 E CA 0.543 56.815 56.400 -0.214 0.000 0.849 268 E CB 0.264 29.830 29.700 -0.223 0.000 0.797 268 E HN 0.622 nan 8.360 nan 0.000 0.482 269 K N 2.326 122.571 120.400 -0.258 0.000 2.800 269 K HA 0.273 4.594 4.320 0.001 0.000 0.185 269 K C -2.586 173.850 176.600 -0.274 0.000 1.082 269 K CA -1.828 54.113 56.287 -0.578 0.000 0.978 269 K CB 1.547 33.450 32.500 -0.994 0.000 1.364 269 K HN 0.095 nan 8.250 nan 0.000 0.592 270 P HA -0.046 nan 4.420 nan 0.000 0.268 270 P C 0.264 177.632 177.300 0.114 0.000 1.204 270 P CA 0.262 63.433 63.100 0.118 0.000 0.768 270 P CB 1.683 33.532 31.700 0.247 0.000 0.842 271 S N 1.990 117.715 115.700 0.042 0.000 2.566 271 S HA 0.160 4.630 4.470 0.001 0.000 0.234 271 S C 0.740 175.404 174.600 0.107 0.000 1.075 271 S CA 0.135 58.352 58.200 0.028 0.000 0.926 271 S CB 0.021 63.007 63.200 -0.357 0.000 0.811 271 S HN 0.457 nan 8.310 nan 0.000 0.518 272 N N 0.105 118.887 118.700 0.136 0.000 3.039 272 N HA 0.667 5.407 4.740 0.001 0.000 0.257 272 N C -2.144 173.502 175.510 0.226 0.000 1.497 272 N CA -0.433 52.721 53.050 0.174 0.000 0.861 272 N CB 2.050 40.636 38.487 0.166 0.000 1.479 272 N HN 0.380 nan 8.380 nan 0.000 0.547 273 L N -1.203 120.171 121.223 0.251 0.000 2.671 273 L HA 0.734 5.074 4.340 0.001 0.000 0.259 273 L C -1.233 175.869 176.870 0.387 0.000 1.021 273 L CA -0.639 54.373 54.840 0.287 0.000 0.871 273 L CB 1.769 43.942 42.059 0.190 0.000 1.472 273 L HN 0.677 nan 8.230 nan 0.000 0.410 274 H N -0.517 118.706 119.070 0.255 0.000 3.123 274 H HA 0.681 5.237 4.556 0.001 0.000 0.346 274 H C -1.839 173.707 175.328 0.363 0.000 1.138 274 H CA -0.435 55.828 56.048 0.358 0.000 1.273 274 H CB 1.307 31.332 29.762 0.439 0.000 1.926 274 H HN 0.578 nan 8.280 nan 0.000 0.524 275 F N 2.493 122.470 119.950 0.045 0.000 2.389 275 F HA 0.267 4.795 4.527 0.001 0.000 0.337 275 F C 0.816 176.690 175.800 0.123 0.000 1.112 275 F CA -0.216 57.842 58.000 0.096 0.000 1.192 275 F CB 0.843 39.841 39.000 -0.003 0.000 1.185 275 F HN 0.310 nan 8.300 nan 0.000 0.552 276 K N 4.544 125.082 120.400 0.231 0.000 2.297 276 K HA 0.271 4.591 4.320 0.001 0.000 0.286 276 K C -2.552 173.947 176.600 -0.169 0.000 1.053 276 K CA -1.720 54.370 56.287 -0.327 0.000 0.940 276 K CB 0.679 33.046 32.500 -0.222 0.000 1.019 276 K HN 0.180 nan 8.250 nan 0.000 0.475 277 P HA -0.128 nan 4.420 nan 0.000 0.259 277 P C -0.991 176.269 177.300 -0.068 0.000 1.163 277 P CA 0.871 63.915 63.100 -0.094 0.000 0.760 277 P CB 0.341 31.990 31.700 -0.085 0.000 0.762 278 Q N -1.221 118.564 119.800 -0.026 0.000 2.460 278 Q HA -0.193 4.148 4.340 0.001 0.000 0.248 278 Q C 0.262 176.263 176.000 0.002 0.000 0.847 278 Q CA 1.383 57.176 55.803 -0.018 0.000 1.214 278 Q CB -2.340 26.383 28.738 -0.025 0.000 1.523 278 Q HN 0.717 nan 8.270 nan 0.000 0.602 279 T N -4.333 110.243 114.554 0.037 0.000 2.831 279 T HA 0.580 4.931 4.350 0.001 0.000 0.287 279 T C 0.248 175.048 174.700 0.166 0.000 1.070 279 T CA -0.953 61.188 62.100 0.068 0.000 1.010 279 T CB 1.753 70.649 68.868 0.047 0.000 1.264 279 T HN 0.088 nan 8.240 nan 0.000 0.532 280 K N 0.253 120.743 120.400 0.150 0.000 2.372 280 K HA 0.216 4.536 4.320 0.001 0.000 0.200 280 K C -0.044 176.634 176.600 0.129 0.000 1.022 280 K CA -0.128 56.300 56.287 0.236 0.000 1.125 280 K CB 0.347 32.925 32.500 0.131 0.000 0.855 280 K HN 0.547 nan 8.250 nan 0.000 0.524 281 T N 2.142 116.727 114.554 0.052 0.000 2.794 281 T HA 0.291 4.641 4.350 0.001 0.000 0.296 281 T C 0.168 174.733 174.700 -0.225 0.000 0.949 281 T CA -0.022 61.998 62.100 -0.134 0.000 1.101 281 T CB 0.827 69.671 68.868 -0.041 0.000 0.905 281 T HN 0.048 nan 8.240 nan 0.000 0.516 282 I N 3.576 123.769 120.570 -0.628 0.000 2.378 282 I HA 0.379 4.549 4.170 0.001 0.000 0.291 282 I C -0.666 175.240 176.117 -0.351 0.000 0.992 282 I CA -0.811 60.096 61.300 -0.655 0.000 1.154 282 I CB 1.192 38.497 38.000 -1.157 0.000 1.315 282 I HN 0.480 nan 8.210 nan 0.000 0.448 283 F N 5.780 125.710 119.950 -0.033 0.000 2.410 283 F HA 0.447 4.975 4.527 0.001 0.000 0.349 283 F C 0.165 176.118 175.800 0.256 0.000 1.117 283 F CA -0.554 57.528 58.000 0.137 0.000 1.104 283 F CB 1.474 40.540 39.000 0.110 0.000 1.122 283 F HN 0.012 nan 8.300 nan 0.000 0.483 284 V N 2.314 122.501 119.914 0.455 0.000 2.495 284 V HA 0.503 4.623 4.120 0.001 0.000 0.298 284 V C -0.171 176.160 176.094 0.395 0.000 1.031 284 V CA -0.926 61.640 62.300 0.443 0.000 0.871 284 V CB 1.986 34.143 31.823 0.557 0.000 0.988 284 V HN 0.825 nan 8.190 nan 0.000 0.432 285 T N 1.547 116.272 114.554 0.286 0.000 2.902 285 T HA 0.852 5.203 4.350 0.001 0.000 0.283 285 T C -0.646 174.089 174.700 0.057 0.000 1.009 285 T CA -0.737 61.487 62.100 0.207 0.000 1.051 285 T CB 1.845 70.835 68.868 0.204 0.000 0.999 285 T HN 0.875 nan 8.240 nan 0.000 0.474 286 E N -0.288 119.901 120.200 -0.018 0.000 2.343 286 E HA 0.347 4.697 4.350 0.001 0.000 0.278 286 E C -0.759 175.887 176.600 0.077 0.000 0.910 286 E CA -1.043 55.242 56.400 -0.192 0.000 0.757 286 E CB 0.815 29.990 29.700 -0.876 0.000 1.218 286 E HN 0.751 nan 8.360 nan 0.000 0.435 287 H N 0.604 119.678 119.070 0.007 0.000 2.526 287 H HA 0.131 4.687 4.556 0.001 0.000 0.274 287 H C 0.864 176.194 175.328 0.002 0.000 0.999 287 H CA 0.120 56.218 56.048 0.084 0.000 1.157 287 H CB 0.733 30.693 29.762 0.331 0.000 1.407 287 H HN 0.689 nan 8.280 nan 0.000 0.568 288 E N 1.422 121.641 120.200 0.031 0.000 2.051 288 E HA -0.093 4.257 4.350 0.001 0.000 0.189 288 E C 0.741 177.372 176.600 0.051 0.000 0.979 288 E CA 0.859 57.263 56.400 0.007 0.000 0.803 288 E CB 0.277 29.967 29.700 -0.016 0.000 0.761 288 E HN 0.510 nan 8.360 nan 0.000 0.451 289 N N 0.301 119.043 118.700 0.069 0.000 2.205 289 N HA 0.088 4.828 4.740 0.001 0.000 0.201 289 N C -0.878 174.675 175.510 0.070 0.000 1.128 289 N CA -0.088 53.015 53.050 0.088 0.000 0.867 289 N CB 0.710 39.291 38.487 0.158 0.000 0.996 289 N HN 0.028 nan 8.380 nan 0.000 0.503 290 N N 0.681 119.431 118.700 0.084 0.000 2.696 290 N HA -0.189 4.552 4.740 0.001 0.000 0.256 290 N C -1.060 174.486 175.510 0.060 0.000 1.031 290 N CA 0.950 54.050 53.050 0.084 0.000 0.730 290 N CB -1.017 37.495 38.487 0.042 0.000 0.894 290 N HN 0.423 nan 8.380 nan 0.000 0.544 291 A N -1.018 121.846 122.820 0.072 0.000 2.524 291 A HA 0.842 5.163 4.320 0.001 0.000 0.286 291 A C -0.441 177.190 177.584 0.078 0.000 1.203 291 A CA -0.535 51.508 52.037 0.010 0.000 0.736 291 A CB 1.884 20.812 19.000 -0.120 0.000 1.322 291 A HN 0.036 nan 8.150 nan 0.000 0.424 292 V N -0.087 119.834 119.914 0.012 0.000 2.540 292 V HA 0.595 4.715 4.120 0.001 0.000 0.302 292 V C -1.140 175.022 176.094 0.113 0.000 1.035 292 V CA -0.223 62.199 62.300 0.203 0.000 0.873 292 V CB 1.097 33.101 31.823 0.302 0.000 0.992 292 V HN 0.865 nan 8.190 nan 0.000 0.428 293 W N 2.981 124.400 121.300 0.198 0.000 2.967 293 W HA 0.812 5.472 4.660 0.001 0.000 0.342 293 W C -0.286 176.279 176.519 0.076 0.000 1.162 293 W CA -0.975 56.499 57.345 0.216 0.000 1.085 293 W CB 1.446 31.178 29.460 0.452 0.000 1.460 293 W HN 0.515 nan 8.180 nan 0.000 0.584 294 K N 0.696 121.219 120.400 0.206 0.000 2.502 294 K HA 0.830 5.150 4.320 0.001 0.000 0.257 294 K C -1.492 175.031 176.600 -0.128 0.000 0.938 294 K CA -0.735 55.388 56.287 -0.273 0.000 0.819 294 K CB 2.622 34.570 32.500 -0.919 0.000 1.333 294 K HN 0.511 nan 8.250 nan 0.000 0.434 295 F N -1.322 118.357 119.950 -0.451 0.000 2.686 295 F HA 0.517 5.044 4.527 0.001 0.000 0.311 295 F C -1.402 174.233 175.800 -0.275 0.000 1.128 295 F CA -1.052 56.660 58.000 -0.480 0.000 0.946 295 F CB 1.536 39.922 39.000 -1.024 0.000 1.336 295 F HN 0.340 nan 8.300 nan 0.000 0.457 296 E N 2.453 122.570 120.200 -0.138 0.000 2.174 296 E HA 0.063 4.414 4.350 0.001 0.000 0.282 296 E C -1.075 175.574 176.600 0.081 0.000 0.992 296 E CA -0.277 56.057 56.400 -0.110 0.000 0.803 296 E CB 1.634 31.327 29.700 -0.011 0.000 1.090 296 E HN 0.824 nan 8.360 nan 0.000 0.396 297 W N 2.952 124.123 121.300 -0.215 0.000 2.116 297 W HA 0.048 4.708 4.660 0.001 0.000 0.374 297 W C 0.790 177.356 176.519 0.079 0.000 1.445 297 W CA -0.454 56.894 57.345 0.004 0.000 1.582 297 W CB 0.872 30.353 29.460 0.035 0.000 1.263 297 W HN 0.510 nan 8.180 nan 0.000 0.683 298 Q N 0.371 119.580 119.800 -0.984 0.000 2.369 298 Q HA -0.087 4.253 4.340 0.001 0.000 0.206 298 Q C 0.177 175.908 176.000 -0.448 0.000 0.963 298 Q CA 1.128 56.462 55.803 -0.782 0.000 0.894 298 Q CB 0.228 28.330 28.738 -1.060 0.000 0.965 298 Q HN 0.314 nan 8.270 nan 0.000 0.475 299 R N -1.783 118.527 120.500 -0.318 0.000 2.756 299 R HA 0.325 4.665 4.340 0.001 0.000 0.273 299 R C -1.305 175.124 176.300 0.215 0.000 1.030 299 R CA -0.989 55.103 56.100 -0.014 0.000 0.887 299 R CB 0.389 30.674 30.300 -0.026 0.000 1.274 299 R HN -0.224 nan 8.270 nan 0.000 0.461 300 N N -0.635 118.124 118.700 0.099 0.000 2.415 300 N HA 0.277 5.018 4.740 0.001 0.000 0.248 300 N C -0.091 175.270 175.510 -0.247 0.000 1.271 300 N CA 0.858 53.925 53.050 0.028 0.000 0.913 300 N CB 0.720 39.198 38.487 -0.015 0.000 1.129 300 N HN 0.680 nan 8.380 nan 0.000 0.444 301 G N -0.162 108.217 108.800 -0.703 0.000 2.562 301 G HA2 0.275 4.236 3.960 0.001 0.000 0.275 301 G HA3 0.275 4.236 3.960 0.001 0.000 0.275 301 G C -0.215 174.390 174.900 -0.491 0.000 1.196 301 G CA -0.262 43.976 45.100 -1.436 0.000 0.908 301 G HN 0.462 nan 8.290 nan 0.000 0.524 302 K N 0.343 120.558 120.400 -0.308 0.000 2.298 302 K HA 0.184 4.505 4.320 0.001 0.000 0.280 302 K C 0.521 177.133 176.600 0.019 0.000 1.032 302 K CA -0.096 56.168 56.287 -0.038 0.000 0.958 302 K CB 0.461 33.018 32.500 0.094 0.000 0.978 302 K HN 0.341 nan 8.250 nan 0.000 0.472 303 K N 3.465 123.912 120.400 0.079 0.000 2.448 303 K HA -0.023 4.297 4.320 0.001 0.000 0.278 303 K C 0.187 176.940 176.600 0.255 0.000 1.009 303 K CA 0.001 56.353 56.287 0.109 0.000 0.995 303 K CB 0.472 32.996 32.500 0.040 0.000 0.917 303 K HN 0.545 nan 8.250 nan 0.000 0.481 304 Q N 1.419 121.364 119.800 0.241 0.000 2.318 304 Q HA -0.032 4.309 4.340 0.001 0.000 0.222 304 Q C 0.896 177.133 176.000 0.395 0.000 1.003 304 Q CA 0.019 56.037 55.803 0.359 0.000 0.936 304 Q CB 0.248 29.205 28.738 0.364 0.000 1.204 304 Q HN 0.603 nan 8.270 nan 0.000 0.524 305 Y N 1.495 121.991 120.300 0.328 0.000 2.151 305 Y HA -0.269 4.281 4.550 0.001 0.000 0.284 305 Y C 2.283 178.198 175.900 0.026 0.000 1.166 305 Y CA 2.028 60.245 58.100 0.194 0.000 1.163 305 Y CB -0.539 37.980 38.460 0.099 0.000 0.974 305 Y HN 0.760 nan 8.280 nan 0.000 0.511 306 C N 0.041 119.315 119.300 -0.043 0.000 2.430 306 C HA -0.051 4.410 4.460 0.001 0.000 0.288 306 C C 1.889 176.813 174.990 -0.109 0.000 1.448 306 C CA 0.912 59.831 59.018 -0.164 0.000 1.784 306 C CB -1.469 26.301 27.740 0.050 0.000 1.776 306 C HN 0.633 nan 8.230 nan 0.000 0.547 307 E N 1.354 121.525 120.200 -0.047 0.000 2.452 307 E HA 0.045 4.395 4.350 0.001 0.000 0.197 307 E C 0.998 177.530 176.600 -0.113 0.000 1.022 307 E CA 0.570 56.943 56.400 -0.044 0.000 0.890 307 E CB 0.247 29.952 29.700 0.008 0.000 0.918 307 E HN 0.862 nan 8.360 nan 0.000 0.496 308 T N -0.980 113.460 114.554 -0.190 0.000 2.874 308 T HA 0.445 4.796 4.350 0.001 0.000 0.281 308 T C 0.159 174.739 174.700 -0.201 0.000 0.994 308 T CA -0.677 61.285 62.100 -0.230 0.000 1.015 308 T CB 1.156 69.830 68.868 -0.324 0.000 1.028 308 T HN -0.077 nan 8.240 nan 0.000 0.523 309 L N 1.832 122.962 121.223 -0.154 0.000 2.295 309 L HA 0.441 4.781 4.340 0.001 0.000 0.285 309 L C 1.627 178.413 176.870 -0.140 0.000 1.035 309 L CA -0.882 53.893 54.840 -0.108 0.000 0.806 309 L CB 1.710 43.746 42.059 -0.038 0.000 1.214 309 L HN 0.882 nan 8.230 nan 0.000 0.426 310 K N 2.790 123.074 120.400 -0.192 0.000 2.062 310 K HA -0.013 4.308 4.320 0.001 0.000 0.205 310 K C 0.566 176.887 176.600 -0.466 0.000 1.051 310 K CA 1.423 57.480 56.287 -0.383 0.000 0.941 310 K CB 0.154 32.313 32.500 -0.569 0.000 0.719 310 K HN 0.420 nan 8.250 nan 0.000 0.440 311 F N 1.208 121.143 119.950 -0.025 0.000 2.987 311 F HA 0.339 4.867 4.527 0.001 0.000 0.302 311 F C 0.735 176.531 175.800 -0.008 0.000 1.221 311 F CA -0.680 57.312 58.000 -0.014 0.000 1.307 311 F CB 0.587 39.579 39.000 -0.012 0.000 1.108 311 F HN 0.004 nan 8.300 nan 0.000 0.521 312 G N -0.170 108.686 108.800 0.094 0.000 2.522 312 G HA2 0.458 4.418 3.960 0.001 0.000 0.304 312 G HA3 0.458 4.418 3.960 0.001 0.000 0.304 312 G C 0.922 175.875 174.900 0.087 0.000 1.210 312 G CA -0.445 44.708 45.100 0.088 0.000 0.960 312 G HN 0.251 nan 8.290 nan 0.000 0.497 313 I N -1.136 119.511 120.570 0.127 0.000 2.512 313 I HA 0.188 4.359 4.170 0.001 0.000 0.247 313 I C 0.440 176.548 176.117 -0.016 0.000 1.094 313 I CA 0.310 61.657 61.300 0.079 0.000 1.427 313 I CB -0.047 38.066 38.000 0.188 0.000 1.149 313 I HN 0.165 nan 8.210 nan 0.000 0.438 314 F N 0.000 119.943 119.950 -0.012 0.000 2.286 314 F HA 0.000 4.527 4.527 0.001 0.000 0.279 314 F CA 0.000 57.988 58.000 -0.019 0.000 1.383 314 F CB 0.000 38.988 39.000 -0.019 0.000 1.145 314 F HN 0.000 nan 8.300 nan 0.000 0.574