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 2pq9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MESLTLQPIA RVDGTINLPG SKSVSNRALL LAALAHGKTV LTNLLDSDDV DATA SEQUENCE RHMLNALTAL GVSYTLSADR TRCEIIGNGG PLHAEGALEL FLGNAGTAMR DATA SEQUENCE PLAAALCLGS NDIVLTGEPR MKERPIGHLV DALRLGGAKI TYLEQENYPP DATA SEQUENCE LRLQGGFTGG NVDVDGSVSS QFLTALLMTA PLAPEDTVIR IKGDLVSKPY DATA SEQUENCE IDITLNLMKT FGVEIENQHY QQFVVKGGQS YQSPGTYLVE GDASSASYFL DATA SEQUENCE AAAAIKGGTV KVTGIGRNSM QGDIRFADVL EKMGATICWG DDYISCTRGE DATA SEQUENCE LNAIDMDMNH IPDAAMTIAT AALFAKGTTT LRNIYNWRVK ETDRLFAMAT DATA SEQUENCE ELRKVGAEVE EGHDYIRITP PEKLNFAEIA TYNDHRMAMC FSLVALSDTP DATA SEQUENCE VTILDPKCTA KTFPDYFEQL ARISQAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.285 176.300 -0.025 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 2 E N 1.993 122.179 120.200 -0.024 0.000 2.392 2 E HA 0.736 5.086 4.350 -0.001 0.000 0.259 2 E C -0.894 175.683 176.600 -0.039 0.000 1.108 2 E CA 0.286 56.669 56.400 -0.028 0.000 0.916 2 E CB 0.866 30.552 29.700 -0.023 0.000 0.989 2 E HN 0.798 nan 8.360 nan 0.000 0.432 3 S N 2.754 118.424 115.700 -0.049 0.000 2.588 3 S HA 0.551 5.021 4.470 -0.001 0.000 0.269 3 S C -1.302 173.241 174.600 -0.096 0.000 1.157 3 S CA -1.056 57.105 58.200 -0.065 0.000 0.824 3 S CB 1.125 64.302 63.200 -0.038 0.000 1.126 3 S HN 0.489 nan 8.310 nan 0.000 0.464 4 L N 1.138 122.276 121.223 -0.141 0.000 2.410 4 L HA 0.756 5.096 4.340 -0.001 0.000 0.270 4 L C -1.297 175.497 176.870 -0.126 0.000 0.983 4 L CA -0.198 54.526 54.840 -0.194 0.000 0.822 4 L CB 2.224 44.028 42.059 -0.424 0.000 1.285 4 L HN 0.912 nan 8.230 nan 0.000 0.409 5 T N 5.711 120.226 114.554 -0.065 0.000 2.771 5 T HA 0.506 4.856 4.350 -0.001 0.000 0.281 5 T C -0.312 174.392 174.700 0.008 0.000 0.982 5 T CA -0.286 61.823 62.100 0.014 0.000 0.978 5 T CB 1.043 69.948 68.868 0.061 0.000 0.930 5 T HN 0.384 nan 8.240 nan 0.000 0.447 6 L N 3.785 125.037 121.223 0.047 0.000 2.272 6 L HA 0.393 4.732 4.340 -0.001 0.000 0.289 6 L C 0.725 177.648 176.870 0.090 0.000 1.032 6 L CA -0.796 54.083 54.840 0.065 0.000 0.810 6 L CB 1.179 43.302 42.059 0.106 0.000 1.205 6 L HN 0.505 nan 8.230 nan 0.000 0.422 7 Q N 3.624 123.466 119.800 0.069 0.000 2.368 7 Q HA 0.278 4.618 4.340 -0.001 0.000 0.237 7 Q C -2.192 173.854 176.000 0.077 0.000 0.987 7 Q CA -1.866 53.979 55.803 0.070 0.000 0.896 7 Q CB 0.447 29.212 28.738 0.045 0.000 1.241 7 Q HN 0.334 nan 8.270 nan 0.000 0.485 8 P HA -0.035 nan 4.420 nan 0.000 0.264 8 P C -0.917 176.418 177.300 0.059 0.000 1.183 8 P CA 0.725 63.873 63.100 0.080 0.000 0.763 8 P CB 0.344 32.090 31.700 0.076 0.000 0.807 9 I N 2.198 122.801 120.570 0.055 0.000 2.330 9 I HA 0.241 4.410 4.170 -0.001 0.000 0.289 9 I C 1.298 177.428 176.117 0.021 0.000 1.001 9 I CA -0.376 60.945 61.300 0.035 0.000 1.193 9 I CB 1.573 39.593 38.000 0.033 0.000 1.345 9 I HN 0.370 nan 8.210 nan 0.000 0.461 10 A N 6.622 129.451 122.820 0.016 0.000 1.930 10 A HA 0.028 4.347 4.320 -0.001 0.000 0.217 10 A C 1.172 178.754 177.584 -0.003 0.000 1.175 10 A CA 1.194 53.237 52.037 0.010 0.000 0.627 10 A CB 0.093 19.099 19.000 0.010 0.000 0.815 10 A HN 0.766 nan 8.150 nan 0.000 0.443 11 R N -1.571 118.925 120.500 -0.007 0.000 2.664 11 R HA 0.455 4.794 4.340 -0.001 0.000 0.266 11 R C -2.008 174.284 176.300 -0.014 0.000 1.046 11 R CA -0.158 55.933 56.100 -0.015 0.000 0.885 11 R CB 1.580 31.872 30.300 -0.013 0.000 1.254 11 R HN 0.332 nan 8.270 nan 0.000 0.465 12 V N -0.243 119.661 119.914 -0.017 0.000 2.680 12 V HA 0.761 4.881 4.120 -0.001 0.000 0.309 12 V C -0.894 175.191 176.094 -0.015 0.000 1.052 12 V CA -0.515 61.779 62.300 -0.010 0.000 0.908 12 V CB 1.877 33.706 31.823 0.008 0.000 1.001 12 V HN 0.846 nan 8.190 nan 0.000 0.431 13 D N 1.120 121.507 120.400 -0.022 0.000 2.787 13 D HA 0.599 5.238 4.640 -0.001 0.000 0.215 13 D C -0.338 175.935 176.300 -0.044 0.000 1.246 13 D CA 0.742 54.724 54.000 -0.030 0.000 0.798 13 D CB 2.206 42.989 40.800 -0.029 0.000 1.649 13 D HN 1.435 nan 8.370 nan 0.000 0.507 14 G N 1.000 109.768 108.800 -0.053 0.000 2.340 14 G HA2 0.240 4.200 3.960 -0.001 0.000 0.282 14 G HA3 0.240 4.200 3.960 -0.001 0.000 0.282 14 G C -1.460 173.389 174.900 -0.084 0.000 1.312 14 G CA -0.490 44.568 45.100 -0.070 0.000 0.942 14 G HN 0.448 nan 8.290 nan 0.000 0.495 15 T N 0.854 115.349 114.554 -0.098 0.000 2.861 15 T HA 0.655 5.005 4.350 -0.001 0.000 0.287 15 T C -0.520 174.101 174.700 -0.132 0.000 1.003 15 T CA -0.442 61.596 62.100 -0.103 0.000 0.977 15 T CB 1.399 70.212 68.868 -0.091 0.000 0.996 15 T HN 0.532 nan 8.240 nan 0.000 0.448 16 I N 3.566 124.049 120.570 -0.146 0.000 2.436 16 I HA 0.342 4.512 4.170 -0.001 0.000 0.289 16 I C -0.417 175.645 176.117 -0.091 0.000 1.010 16 I CA -0.958 60.226 61.300 -0.194 0.000 1.098 16 I CB 1.811 39.564 38.000 -0.411 0.000 1.266 16 I HN 0.548 nan 8.210 nan 0.000 0.434 17 N N 7.349 126.009 118.700 -0.067 0.000 2.420 17 N HA 0.340 5.079 4.740 -0.001 0.000 0.249 17 N C -0.165 175.332 175.510 -0.022 0.000 1.033 17 N CA -0.394 52.639 53.050 -0.029 0.000 0.944 17 N CB 1.409 39.882 38.487 -0.024 0.000 1.113 17 N HN 0.457 nan 8.380 nan 0.000 0.502 18 L N 3.571 124.789 121.223 -0.008 0.000 2.485 18 L HA 0.149 4.489 4.340 -0.001 0.000 0.275 18 L C -1.405 175.416 176.870 -0.082 0.000 1.207 18 L CA -1.161 53.666 54.840 -0.022 0.000 0.855 18 L CB -0.126 41.934 42.059 0.003 0.000 1.114 18 L HN 0.253 nan 8.230 nan 0.000 0.485 19 P HA 0.099 nan 4.420 nan 0.000 0.274 19 P C -0.137 177.077 177.300 -0.144 0.000 1.246 19 P CA -0.420 62.558 63.100 -0.204 0.000 0.795 19 P CB 0.508 31.951 31.700 -0.429 0.000 1.006 20 G N 0.362 109.108 108.800 -0.089 0.000 2.554 20 G HA2 0.173 4.133 3.960 -0.001 0.000 0.238 20 G HA3 0.173 4.133 3.960 -0.001 0.000 0.238 20 G C 0.066 174.938 174.900 -0.046 0.000 1.259 20 G CA -0.269 44.801 45.100 -0.050 0.000 0.843 20 G HN 0.544 nan 8.290 nan 0.000 0.582 21 S N 0.270 115.962 115.700 -0.013 0.000 2.516 21 S HA 0.040 4.509 4.470 -0.001 0.000 0.282 21 S C 1.625 176.238 174.600 0.022 0.000 1.286 21 S CA -0.312 57.893 58.200 0.008 0.000 1.066 21 S CB 0.811 64.031 63.200 0.033 0.000 0.884 21 S HN 0.682 nan 8.310 nan 0.000 0.491 22 K N 3.838 124.253 120.400 0.025 0.000 2.057 22 K HA -0.069 4.251 4.320 -0.001 0.000 0.206 22 K C 1.881 178.504 176.600 0.038 0.000 1.050 22 K CA 1.780 58.083 56.287 0.027 0.000 0.935 22 K CB -0.692 31.829 32.500 0.036 0.000 0.715 22 K HN 0.662 nan 8.250 nan 0.000 0.439 23 S N 0.719 116.462 115.700 0.071 0.000 2.356 23 S HA -0.105 4.365 4.470 -0.001 0.000 0.223 23 S C 2.044 176.687 174.600 0.071 0.000 1.032 23 S CA 1.404 59.660 58.200 0.092 0.000 1.005 23 S CB -0.166 63.148 63.200 0.191 0.000 0.867 23 S HN 0.143 nan 8.310 nan 0.000 0.449 24 V N 1.294 121.256 119.914 0.080 0.000 2.379 24 V HA -0.107 4.013 4.120 -0.001 0.000 0.245 24 V C 2.417 178.557 176.094 0.077 0.000 1.044 24 V CA 1.633 63.991 62.300 0.097 0.000 1.036 24 V CB -0.858 31.048 31.823 0.138 0.000 0.664 24 V HN 0.397 nan 8.190 nan 0.000 0.453 25 S N 0.711 116.445 115.700 0.056 0.000 2.359 25 S HA -0.210 4.260 4.470 -0.001 0.000 0.224 25 S C 1.906 176.496 174.600 -0.016 0.000 1.035 25 S CA 1.808 60.027 58.200 0.031 0.000 1.018 25 S CB -0.436 62.771 63.200 0.012 0.000 0.876 25 S HN 0.583 nan 8.310 nan 0.000 0.448 26 N N 0.725 119.409 118.700 -0.027 0.000 2.331 26 N HA 0.073 4.812 4.740 -0.001 0.000 0.180 26 N C 1.739 177.190 175.510 -0.100 0.000 1.019 26 N CA 0.614 53.627 53.050 -0.061 0.000 0.881 26 N CB -0.153 38.305 38.487 -0.049 0.000 0.972 26 N HN 0.328 nan 8.380 nan 0.000 0.435 27 R N 0.316 120.762 120.500 -0.089 0.000 2.075 27 R HA 0.084 4.423 4.340 -0.001 0.000 0.232 27 R C 2.097 178.241 176.300 -0.260 0.000 1.126 27 R CA 1.274 57.283 56.100 -0.151 0.000 0.963 27 R CB -0.246 29.997 30.300 -0.094 0.000 0.858 27 R HN 0.141 nan 8.270 nan 0.000 0.435 28 A N 0.980 123.691 122.820 -0.182 0.000 1.930 28 A HA -0.110 4.209 4.320 -0.001 0.000 0.217 28 A C 2.127 179.540 177.584 -0.286 0.000 1.175 28 A CA 1.087 52.982 52.037 -0.237 0.000 0.627 28 A CB -0.464 18.540 19.000 0.007 0.000 0.815 28 A HN 0.174 nan 8.150 nan 0.000 0.443 29 L N -1.132 119.980 121.223 -0.185 0.000 2.046 29 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 29 L C 2.536 179.265 176.870 -0.235 0.000 1.077 29 L CA 1.113 55.845 54.840 -0.180 0.000 0.747 29 L CB -0.430 41.536 42.059 -0.155 0.000 0.896 29 L HN 0.468 nan 8.230 nan 0.000 0.432 30 L N -0.340 120.726 121.223 -0.261 0.000 2.056 30 L HA -0.158 4.182 4.340 -0.001 0.000 0.207 30 L C 2.246 178.876 176.870 -0.400 0.000 1.078 30 L CA 1.669 56.350 54.840 -0.266 0.000 0.749 30 L CB -0.423 41.501 42.059 -0.225 0.000 0.901 30 L HN 0.099 nan 8.230 nan 0.000 0.433 31 L N -0.588 120.244 121.223 -0.651 0.000 2.093 31 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 31 L C 2.650 178.996 176.870 -0.873 0.000 1.085 31 L CA 1.098 55.313 54.840 -1.041 0.000 0.755 31 L CB -0.918 40.131 42.059 -1.684 0.000 0.904 31 L HN 0.370 nan 8.230 nan 0.000 0.435 32 A N 0.056 122.459 122.820 -0.695 0.000 1.933 32 A HA -0.143 4.177 4.320 -0.001 0.000 0.218 32 A C 2.518 180.047 177.584 -0.092 0.000 1.175 32 A CA 1.639 53.573 52.037 -0.172 0.000 0.628 32 A CB -0.593 18.408 19.000 0.002 0.000 0.814 32 A HN 0.397 nan 8.150 nan 0.000 0.444 33 A N -0.466 122.269 122.820 -0.141 0.000 1.930 33 A HA 0.047 4.367 4.320 -0.001 0.000 0.217 33 A C 2.080 179.616 177.584 -0.079 0.000 1.175 33 A CA 1.370 53.361 52.037 -0.078 0.000 0.627 33 A CB -0.464 18.489 19.000 -0.079 0.000 0.815 33 A HN 0.464 nan 8.150 nan 0.000 0.443 34 L N -0.808 120.348 121.223 -0.113 0.000 2.240 34 L HA 0.108 4.448 4.340 -0.001 0.000 0.211 34 L C 1.697 178.575 176.870 0.013 0.000 1.106 34 L CA 0.153 54.965 54.840 -0.047 0.000 0.793 34 L CB -0.488 41.568 42.059 -0.005 0.000 0.927 34 L HN 0.396 nan 8.230 nan 0.000 0.446 35 A N -0.848 121.997 122.820 0.041 0.000 2.327 35 A HA 0.226 4.545 4.320 -0.001 0.000 0.255 35 A C -0.708 176.905 177.584 0.049 0.000 1.099 35 A CA -0.174 51.965 52.037 0.171 0.000 0.801 35 A CB -0.088 19.096 19.000 0.306 0.000 1.062 35 A HN 0.254 nan 8.150 nan 0.000 0.496 36 H N -0.685 118.469 119.070 0.140 0.000 2.517 36 H HA 0.549 5.104 4.556 -0.001 0.000 0.317 36 H C 0.810 176.195 175.328 0.094 0.000 1.080 36 H CA 1.070 57.177 56.048 0.098 0.000 1.301 36 H CB 1.022 30.831 29.762 0.080 0.000 1.425 36 H HN 1.354 nan 8.280 nan 0.000 0.471 37 G N 1.799 110.696 108.800 0.162 0.000 2.525 37 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.685 37 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.685 37 G C -1.066 173.895 174.900 0.101 0.000 1.290 37 G CA -0.949 44.224 45.100 0.122 0.000 0.915 37 G HN 0.696 nan 8.290 nan 0.000 0.548 38 K N 0.039 120.491 120.400 0.086 0.000 2.211 38 K HA 0.665 4.985 4.320 -0.001 0.000 0.275 38 K C -0.313 176.340 176.600 0.088 0.000 1.024 38 K CA -0.324 56.012 56.287 0.083 0.000 0.887 38 K CB 0.892 33.433 32.500 0.068 0.000 1.084 38 K HN 0.546 nan 8.250 nan 0.000 0.463 39 T N 2.895 117.514 114.554 0.107 0.000 2.823 39 T HA 0.309 4.659 4.350 -0.001 0.000 0.279 39 T C -0.932 173.832 174.700 0.107 0.000 0.998 39 T CA -0.628 61.542 62.100 0.117 0.000 0.994 39 T CB 1.439 70.424 68.868 0.196 0.000 0.960 39 T HN 0.288 nan 8.240 nan 0.000 0.448 40 V N 5.192 125.165 119.914 0.098 0.000 2.334 40 V HA 0.390 4.509 4.120 -0.001 0.000 0.281 40 V C -0.218 175.944 176.094 0.114 0.000 1.016 40 V CA -0.729 61.625 62.300 0.090 0.000 0.832 40 V CB 0.853 32.716 31.823 0.067 0.000 0.999 40 V HN 0.713 nan 8.190 nan 0.000 0.439 41 L N 5.395 126.689 121.223 0.117 0.000 2.289 41 L HA 0.685 5.025 4.340 -0.001 0.000 0.285 41 L C 0.550 177.467 176.870 0.080 0.000 1.049 41 L CA -0.157 54.769 54.840 0.143 0.000 0.804 41 L CB 1.819 43.965 42.059 0.145 0.000 1.195 41 L HN 0.740 nan 8.230 nan 0.000 0.428 42 T N -1.375 113.212 114.554 0.054 0.000 2.924 42 T HA 0.294 4.643 4.350 -0.001 0.000 0.291 42 T C 0.398 175.097 174.700 -0.001 0.000 1.045 42 T CA -0.745 61.366 62.100 0.017 0.000 1.015 42 T CB 1.757 70.624 68.868 -0.001 0.000 1.103 42 T HN 0.786 nan 8.240 nan 0.000 0.496 43 N N -0.464 118.234 118.700 -0.005 0.000 2.741 43 N HA -0.165 4.575 4.740 -0.001 0.000 0.251 43 N C -0.348 175.160 175.510 -0.003 0.000 1.112 43 N CA 0.028 53.070 53.050 -0.012 0.000 0.750 43 N CB -0.846 37.623 38.487 -0.030 0.000 1.119 43 N HN 0.716 nan 8.380 nan 0.000 0.561 44 L N 1.600 122.829 121.223 0.010 0.000 2.485 44 L HA 0.233 4.573 4.340 -0.001 0.000 0.275 44 L C 0.306 177.173 176.870 -0.004 0.000 1.207 44 L CA 0.098 54.945 54.840 0.012 0.000 0.855 44 L CB 0.501 42.566 42.059 0.009 0.000 1.114 44 L HN 0.218 nan 8.230 nan 0.000 0.485 45 L N 4.197 125.414 121.223 -0.010 0.000 2.380 45 L HA 0.296 4.635 4.340 -0.001 0.000 0.273 45 L C -0.640 176.223 176.870 -0.012 0.000 1.138 45 L CA 0.221 55.050 54.840 -0.019 0.000 0.832 45 L CB 0.692 42.738 42.059 -0.023 0.000 1.124 45 L HN 0.727 nan 8.230 nan 0.000 0.454 46 D N 3.306 123.706 120.400 -0.000 0.000 2.454 46 D HA 0.527 5.167 4.640 -0.001 0.000 0.225 46 D C -0.932 175.382 176.300 0.023 0.000 1.081 46 D CA 0.095 54.100 54.000 0.007 0.000 0.864 46 D CB 0.726 41.538 40.800 0.019 0.000 1.040 46 D HN 0.713 nan 8.370 nan 0.000 0.517 47 S N 2.140 117.846 115.700 0.011 0.000 2.656 47 S HA 0.343 4.813 4.470 -0.001 0.000 0.273 47 S C 0.426 175.022 174.600 -0.007 0.000 1.168 47 S CA -0.772 57.444 58.200 0.026 0.000 0.817 47 S CB 1.271 64.497 63.200 0.043 0.000 1.146 47 S HN 0.084 nan 8.310 nan 0.000 0.475 48 D N 1.081 121.481 120.400 0.001 0.000 2.123 48 D HA -0.073 4.567 4.640 -0.001 0.000 0.196 48 D C 1.068 177.372 176.300 0.007 0.000 0.992 48 D CA 1.655 55.637 54.000 -0.030 0.000 0.833 48 D CB -0.429 40.402 40.800 0.052 0.000 0.954 48 D HN 0.599 nan 8.370 nan 0.000 0.455 49 D N -0.172 120.253 120.400 0.042 0.000 2.144 49 D HA -0.090 4.550 4.640 -0.001 0.000 0.199 49 D C 2.214 178.532 176.300 0.030 0.000 0.984 49 D CA 0.365 54.401 54.000 0.060 0.000 0.834 49 D CB -0.121 40.679 40.800 0.001 0.000 0.955 49 D HN 0.085 nan 8.370 nan 0.000 0.465 50 V N 0.443 120.351 119.914 -0.010 0.000 2.453 50 V HA -0.141 3.978 4.120 -0.001 0.000 0.247 50 V C 2.468 178.529 176.094 -0.056 0.000 1.048 50 V CA 1.243 63.522 62.300 -0.035 0.000 1.049 50 V CB -0.371 31.428 31.823 -0.040 0.000 0.672 50 V HN 0.103 nan 8.190 nan 0.000 0.457 51 R N -0.770 119.680 120.500 -0.084 0.000 2.096 51 R HA -0.183 4.157 4.340 -0.001 0.000 0.235 51 R C 2.401 178.628 176.300 -0.122 0.000 1.127 51 R CA 1.599 57.624 56.100 -0.124 0.000 0.968 51 R CB -0.272 29.918 30.300 -0.185 0.000 0.861 51 R HN 0.565 nan 8.270 nan 0.000 0.440 52 H N -0.170 118.914 119.070 0.023 0.000 2.389 52 H HA -0.120 4.436 4.556 -0.000 0.000 0.299 52 H C 1.946 177.281 175.328 0.011 0.000 1.081 52 H CA 1.786 57.856 56.048 0.038 0.000 1.345 52 H CB -0.175 29.603 29.762 0.026 0.000 1.393 52 H HN 0.237 nan 8.280 nan 0.000 0.520 53 M N 0.753 120.402 119.600 0.081 0.000 2.117 53 M HA -0.087 4.393 4.480 -0.001 0.000 0.262 53 M C 2.060 178.353 176.300 -0.012 0.000 1.065 53 M CA 1.330 56.637 55.300 0.012 0.000 1.114 53 M CB -0.631 31.947 32.600 -0.037 0.000 1.361 53 M HN 0.111 nan 8.290 nan 0.000 0.408 54 L N -0.180 121.011 121.223 -0.053 0.000 2.083 54 L HA -0.229 4.111 4.340 -0.001 0.000 0.209 54 L C 2.039 178.975 176.870 0.112 0.000 1.083 54 L CA 1.716 56.499 54.840 -0.095 0.000 0.752 54 L CB -0.956 40.988 42.059 -0.191 0.000 0.899 54 L HN 0.475 nan 8.230 nan 0.000 0.433 55 N N -0.314 118.451 118.700 0.108 0.000 2.166 55 N HA -0.158 4.581 4.740 -0.001 0.000 0.186 55 N C 1.926 177.515 175.510 0.131 0.000 1.019 55 N CA 0.943 54.077 53.050 0.139 0.000 0.856 55 N CB -0.133 38.438 38.487 0.140 0.000 0.993 55 N HN 0.323 nan 8.380 nan 0.000 0.426 56 A N 1.277 124.164 122.820 0.110 0.000 1.898 56 A HA -0.051 4.268 4.320 -0.001 0.000 0.216 56 A C 2.130 179.758 177.584 0.073 0.000 1.181 56 A CA 0.885 52.971 52.037 0.082 0.000 0.620 56 A CB -0.613 18.419 19.000 0.053 0.000 0.819 56 A HN 0.153 nan 8.150 nan 0.000 0.442 57 L N -0.780 120.492 121.223 0.082 0.000 2.083 57 L HA -0.157 4.183 4.340 -0.001 0.000 0.209 57 L C 2.763 179.722 176.870 0.148 0.000 1.083 57 L CA 1.722 56.621 54.840 0.098 0.000 0.752 57 L CB -0.999 41.115 42.059 0.092 0.000 0.899 57 L HN 0.329 nan 8.230 nan 0.000 0.433 58 T N 0.029 114.707 114.554 0.205 0.000 2.746 58 T HA -0.180 4.170 4.350 -0.001 0.000 0.267 58 T C 1.989 176.727 174.700 0.064 0.000 1.039 58 T CA 1.428 63.601 62.100 0.122 0.000 1.142 58 T CB -0.197 68.736 68.868 0.109 0.000 0.866 58 T HN 0.457 nan 8.240 nan 0.000 0.444 59 A N 0.885 123.748 122.820 0.072 0.000 1.969 59 A HA 0.087 4.407 4.320 -0.001 0.000 0.218 59 A C 2.125 179.735 177.584 0.044 0.000 1.169 59 A CA 1.032 53.101 52.037 0.053 0.000 0.635 59 A CB -0.669 18.368 19.000 0.062 0.000 0.810 59 A HN 0.501 nan 8.150 nan 0.000 0.445 60 L N -1.511 119.739 121.223 0.045 0.000 2.554 60 L HA 0.161 4.501 4.340 -0.001 0.000 0.226 60 L C 1.669 178.559 176.870 0.033 0.000 1.137 60 L CA 0.635 55.495 54.840 0.034 0.000 0.863 60 L CB -0.037 42.033 42.059 0.018 0.000 0.985 60 L HN 0.595 nan 8.230 nan 0.000 0.451 61 G N -0.523 108.297 108.800 0.033 0.000 2.163 61 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.213 61 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.213 61 G C 0.151 175.065 174.900 0.023 0.000 0.991 61 G CA -0.150 44.965 45.100 0.024 0.000 0.653 61 G HN 0.046 nan 8.290 nan 0.000 0.518 62 V N 1.544 121.484 119.914 0.045 0.000 2.583 62 V HA 0.573 4.693 4.120 -0.001 0.000 0.287 62 V C 0.824 176.950 176.094 0.052 0.000 1.051 62 V CA 0.137 62.477 62.300 0.067 0.000 1.010 62 V CB 1.615 33.505 31.823 0.111 0.000 0.988 62 V HN 0.334 nan 8.190 nan 0.000 0.478 63 S N 4.229 119.946 115.700 0.029 0.000 2.508 63 S HA 0.811 5.280 4.470 -0.001 0.000 0.284 63 S C -0.856 173.768 174.600 0.040 0.000 1.192 63 S CA -0.438 57.729 58.200 -0.055 0.000 1.070 63 S CB 0.930 64.108 63.200 -0.037 0.000 1.004 63 S HN 0.747 nan 8.310 nan 0.000 0.493 64 Y N -1.149 119.158 120.300 0.011 0.000 2.677 64 Y HA 0.725 5.275 4.550 -0.001 0.000 0.334 64 Y C -0.734 175.175 175.900 0.014 0.000 1.196 64 Y CA -1.307 56.802 58.100 0.014 0.000 1.059 64 Y CB 0.525 38.992 38.460 0.013 0.000 1.315 64 Y HN 0.586 nan 8.280 nan 0.000 0.455 65 T N 0.365 115.077 114.554 0.263 0.000 2.906 65 T HA 0.835 5.185 4.350 -0.001 0.000 0.295 65 T C -1.378 173.459 174.700 0.228 0.000 1.061 65 T CA -0.798 61.405 62.100 0.172 0.000 1.000 65 T CB 1.869 70.783 68.868 0.077 0.000 1.103 65 T HN 0.854 nan 8.240 nan 0.000 0.486 66 L N 2.143 123.471 121.223 0.175 0.000 2.354 66 L HA 0.648 4.988 4.340 -0.001 0.000 0.269 66 L C 0.775 177.691 176.870 0.077 0.000 1.005 66 L CA -1.081 53.834 54.840 0.126 0.000 0.819 66 L CB 2.512 44.652 42.059 0.135 0.000 1.311 66 L HN 1.043 nan 8.230 nan 0.000 0.423 67 S N 0.940 116.674 115.700 0.057 0.000 2.634 67 S HA 0.343 4.812 4.470 -0.001 0.000 0.261 67 S C 1.198 175.821 174.600 0.038 0.000 1.271 67 S CA -0.011 58.215 58.200 0.042 0.000 0.985 67 S CB 1.353 64.574 63.200 0.034 0.000 0.968 67 S HN 0.726 nan 8.310 nan 0.000 0.568 68 A N 1.070 123.908 122.820 0.030 0.000 1.948 68 A HA -0.152 4.168 4.320 -0.001 0.000 0.220 68 A C 1.663 179.263 177.584 0.027 0.000 1.177 68 A CA 1.934 53.987 52.037 0.027 0.000 0.636 68 A CB -1.204 17.809 19.000 0.022 0.000 0.815 68 A HN 0.982 nan 8.150 nan 0.000 0.449 69 D N -2.297 118.119 120.400 0.026 0.000 2.339 69 D HA 0.047 4.686 4.640 -0.001 0.000 0.217 69 D C 0.721 177.036 176.300 0.026 0.000 1.050 69 D CA 0.050 54.065 54.000 0.026 0.000 0.856 69 D CB -0.478 40.336 40.800 0.023 0.000 0.922 69 D HN 0.468 nan 8.370 nan 0.000 0.518 70 R N -1.268 119.249 120.500 0.028 0.000 3.875 70 R HA -0.171 4.168 4.340 -0.001 0.000 0.321 70 R C 0.751 177.060 176.300 0.016 0.000 1.196 70 R CA 1.346 57.462 56.100 0.026 0.000 0.868 70 R CB -3.019 27.295 30.300 0.024 0.000 1.333 70 R HN 0.515 nan 8.270 nan 0.000 0.522 71 T N -2.974 111.591 114.554 0.017 0.000 3.060 71 T HA 0.121 4.470 4.350 -0.001 0.000 0.249 71 T C 0.655 175.365 174.700 0.016 0.000 1.079 71 T CA -0.105 62.002 62.100 0.011 0.000 1.013 71 T CB 0.350 69.222 68.868 0.008 0.000 0.975 71 T HN 0.300 nan 8.240 nan 0.000 0.518 72 R N -0.007 120.507 120.500 0.024 0.000 2.480 72 R HA 0.640 4.980 4.340 -0.001 0.000 0.306 72 R C -1.825 174.500 176.300 0.041 0.000 0.958 72 R CA -0.721 55.398 56.100 0.032 0.000 0.861 72 R CB 1.474 31.793 30.300 0.032 0.000 1.171 72 R HN 0.299 nan 8.270 nan 0.000 0.445 73 C N 3.842 123.169 119.300 0.045 0.000 2.431 73 C HA 0.414 4.874 4.460 -0.001 0.000 0.321 73 C C -0.641 174.394 174.990 0.076 0.000 1.202 73 C CA -0.512 58.538 59.018 0.053 0.000 1.398 73 C CB 1.415 29.148 27.740 -0.011 0.000 2.047 73 C HN 1.000 nan 8.230 nan 0.000 0.465 74 E N 4.853 125.117 120.200 0.106 0.000 2.073 74 E HA 0.575 4.924 4.350 -0.001 0.000 0.269 74 E C -1.036 175.649 176.600 0.142 0.000 0.917 74 E CA -0.363 56.101 56.400 0.106 0.000 0.757 74 E CB 0.494 30.247 29.700 0.089 0.000 1.111 74 E HN 0.663 nan 8.360 nan 0.000 0.410 75 I N 5.070 125.715 120.570 0.125 0.000 2.359 75 I HA 0.216 4.386 4.170 -0.001 0.000 0.294 75 I C -0.243 175.940 176.117 0.111 0.000 0.987 75 I CA -0.625 60.758 61.300 0.140 0.000 1.225 75 I CB 1.238 39.292 38.000 0.091 0.000 1.366 75 I HN 0.481 nan 8.210 nan 0.000 0.466 76 I N 5.603 126.237 120.570 0.107 0.000 2.291 76 I HA 0.248 4.418 4.170 -0.001 0.000 0.292 76 I C 1.060 177.211 176.117 0.057 0.000 1.064 76 I CA -0.093 61.251 61.300 0.073 0.000 1.269 76 I CB 0.213 38.247 38.000 0.056 0.000 1.418 76 I HN 0.679 nan 8.210 nan 0.000 0.485 77 G N 4.389 113.220 108.800 0.051 0.000 2.484 77 G HA2 -0.104 3.856 3.960 -0.001 0.000 0.235 77 G HA3 -0.104 3.856 3.960 -0.001 0.000 0.235 77 G C 0.782 175.665 174.900 -0.028 0.000 1.282 77 G CA -0.157 44.953 45.100 0.016 0.000 0.857 77 G HN 0.720 nan 8.290 nan 0.000 0.571 78 N N 0.452 119.116 118.700 -0.060 0.000 2.446 78 N HA 0.077 4.816 4.740 -0.001 0.000 0.179 78 N C 1.748 177.157 175.510 -0.169 0.000 1.054 78 N CA 1.371 54.376 53.050 -0.074 0.000 0.905 78 N CB -0.035 38.419 38.487 -0.055 0.000 0.973 78 N HN 1.093 nan 8.380 nan 0.000 0.448 79 G N -1.120 107.462 108.800 -0.362 0.000 2.256 79 G HA2 0.103 4.062 3.960 -0.001 0.000 0.272 79 G HA3 0.103 4.062 3.960 -0.001 0.000 0.272 79 G C 0.353 174.958 174.900 -0.492 0.000 1.076 79 G CA 0.516 45.044 45.100 -0.952 0.000 0.882 79 G HN 0.890 nan 8.290 nan 0.000 0.497 80 G N -1.610 107.056 108.800 -0.223 0.000 0.000 80 G HA2 0.462 4.422 3.960 -0.001 0.000 0.000 80 G HA3 0.462 4.422 3.960 -0.001 0.000 0.000 80 G C -2.902 171.977 174.900 -0.035 0.000 0.000 80 G CA -0.130 44.953 45.100 -0.028 0.000 0.000 80 G HN 0.582 nan 8.290 nan 0.000 0.000 81 P HA 0.274 nan 4.420 nan 0.000 0.264 81 P C 0.280 177.361 177.300 -0.366 0.000 1.179 81 P CA 0.053 63.052 63.100 -0.170 0.000 0.763 81 P CB 0.319 31.935 31.700 -0.140 0.000 0.806 82 L N 4.001 125.002 121.223 -0.370 0.000 2.418 82 L HA 0.345 4.685 4.340 -0.001 0.000 0.265 82 L C 0.752 177.298 176.870 -0.540 0.000 1.143 82 L CA -0.206 54.447 54.840 -0.312 0.000 0.809 82 L CB 0.308 42.275 42.059 -0.153 0.000 1.124 82 L HN 0.475 nan 8.230 nan 0.000 0.456 83 H N 1.183 120.257 119.070 0.006 0.000 2.851 83 H HA 0.799 5.355 4.556 -0.001 0.000 0.372 83 H C -0.995 174.339 175.328 0.009 0.000 1.158 83 H CA -0.739 55.314 56.048 0.008 0.000 1.159 83 H CB 2.242 32.010 29.762 0.010 0.000 1.757 83 H HN 0.707 nan 8.280 nan 0.000 0.546 84 A N 2.049 124.960 122.820 0.152 0.000 2.605 84 A HA 0.569 4.888 4.320 -0.001 0.000 0.294 84 A C -0.980 176.645 177.584 0.070 0.000 1.062 84 A CA -0.713 51.376 52.037 0.086 0.000 0.682 84 A CB 2.076 21.109 19.000 0.056 0.000 1.278 84 A HN 0.677 nan 8.150 nan 0.000 0.410 85 E N -0.562 119.666 120.200 0.046 0.000 2.449 85 E HA 0.671 5.021 4.350 -0.001 0.000 0.254 85 E C 0.592 177.208 176.600 0.026 0.000 0.907 85 E CA -0.495 55.925 56.400 0.033 0.000 0.840 85 E CB 1.232 30.945 29.700 0.022 0.000 1.459 85 E HN 2.054 nan 8.360 nan 0.000 0.407 86 G N 0.190 109.002 108.800 0.020 0.000 2.198 86 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.260 86 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.260 86 G C 0.646 175.558 174.900 0.020 0.000 1.025 86 G CA 0.498 45.609 45.100 0.018 0.000 0.769 86 G HN 1.372 nan 8.290 nan 0.000 0.507 87 A N -2.486 120.346 122.820 0.020 0.000 2.745 87 A HA -0.063 4.257 4.320 -0.001 0.000 0.296 87 A C 1.019 178.618 177.584 0.025 0.000 1.500 87 A CA 1.574 53.623 52.037 0.021 0.000 0.766 87 A CB -1.598 17.413 19.000 0.018 0.000 1.030 87 A HN 2.290 nan 8.150 nan 0.000 0.489 88 L N 0.404 121.643 121.223 0.028 0.000 2.601 88 L HA 0.257 4.597 4.340 -0.001 0.000 0.277 88 L C 0.660 177.553 176.870 0.038 0.000 1.219 88 L CA 1.283 56.143 54.840 0.033 0.000 0.915 88 L CB 0.307 42.386 42.059 0.035 0.000 1.160 88 L HN 0.492 nan 8.230 nan 0.000 0.494 89 E N 5.632 125.861 120.200 0.048 0.000 2.200 89 E HA 0.348 4.697 4.350 -0.001 0.000 0.283 89 E C -1.370 175.279 176.600 0.082 0.000 1.015 89 E CA -0.595 55.843 56.400 0.063 0.000 0.819 89 E CB 0.674 30.422 29.700 0.079 0.000 1.081 89 E HN 0.699 nan 8.360 nan 0.000 0.397 90 L N 5.688 126.955 121.223 0.073 0.000 2.287 90 L HA 0.385 4.725 4.340 -0.001 0.000 0.287 90 L C -0.521 176.408 176.870 0.098 0.000 1.022 90 L CA -0.896 53.995 54.840 0.085 0.000 0.814 90 L CB 0.868 42.952 42.059 0.040 0.000 1.217 90 L HN 0.583 nan 8.230 nan 0.000 0.420 91 F N 4.663 124.617 119.950 0.006 0.000 2.391 91 F HA 0.360 4.887 4.527 -0.000 0.000 0.359 91 F C 0.449 176.204 175.800 -0.076 0.000 1.122 91 F CA -0.342 57.641 58.000 -0.029 0.000 1.120 91 F CB 0.726 39.722 39.000 -0.005 0.000 1.142 91 F HN 0.354 nan 8.300 nan 0.000 0.483 92 L N 6.556 127.434 121.223 -0.575 0.000 2.818 92 L HA 0.316 4.656 4.340 -0.001 0.000 0.243 92 L C 1.447 177.859 176.870 -0.764 0.000 1.185 92 L CA 0.198 54.768 54.840 -0.449 0.000 0.988 92 L CB -0.784 41.121 42.059 -0.256 0.000 1.292 92 L HN 0.997 nan 8.230 nan 0.000 0.519 93 G N 1.691 109.722 108.800 -1.282 0.000 2.660 93 G HA2 -0.379 3.581 3.960 -0.001 0.000 0.321 93 G HA3 -0.379 3.581 3.960 -0.001 0.000 0.321 93 G C 0.609 175.223 174.900 -0.476 0.000 1.246 93 G CA 0.612 45.131 45.100 -0.968 0.000 1.000 93 G HN 0.444 nan 8.290 nan 0.000 0.550 94 N N 1.992 120.543 118.700 -0.248 0.000 2.234 94 N HA 0.421 5.161 4.740 -0.001 0.000 0.227 94 N C 0.488 175.920 175.510 -0.131 0.000 1.151 94 N CA 0.635 53.592 53.050 -0.155 0.000 0.865 94 N CB 0.962 39.391 38.487 -0.098 0.000 1.066 94 N HN 0.872 nan 8.380 nan 0.000 0.515 95 A N 0.370 123.110 122.820 -0.133 0.000 2.415 95 A HA 0.509 4.829 4.320 -0.001 0.000 0.309 95 A C 1.497 179.027 177.584 -0.089 0.000 1.356 95 A CA -0.327 51.658 52.037 -0.086 0.000 0.998 95 A CB 0.024 19.003 19.000 -0.035 0.000 1.145 95 A HN 0.250 nan 8.150 nan 0.000 0.545 96 G N 1.618 110.367 108.800 -0.085 0.000 2.432 96 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.219 96 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.219 96 G C 1.414 176.269 174.900 -0.075 0.000 1.135 96 G CA 1.555 46.608 45.100 -0.079 0.000 0.767 96 G HN 0.889 nan 8.290 nan 0.000 0.550 97 T N -1.913 112.597 114.554 -0.074 0.000 3.163 97 T HA 0.473 4.823 4.350 -0.001 0.000 0.260 97 T C 2.043 176.707 174.700 -0.061 0.000 1.156 97 T CA 1.287 63.348 62.100 -0.066 0.000 1.072 97 T CB 0.257 69.093 68.868 -0.053 0.000 0.937 97 T HN 0.295 nan 8.240 nan 0.000 0.528 98 A N 0.971 123.756 122.820 -0.058 0.000 1.970 98 A HA 0.461 4.781 4.320 -0.001 0.000 0.204 98 A C 2.087 179.635 177.584 -0.060 0.000 1.325 98 A CA 0.687 52.691 52.037 -0.056 0.000 0.767 98 A CB -0.536 18.439 19.000 -0.042 0.000 0.949 98 A HN 0.385 nan 8.150 nan 0.000 0.481 99 M N 0.107 119.667 119.600 -0.066 0.000 2.065 99 M HA -0.111 4.368 4.480 -0.001 0.000 0.259 99 M C 1.936 178.219 176.300 -0.028 0.000 1.069 99 M CA 1.813 57.078 55.300 -0.057 0.000 1.110 99 M CB -0.460 32.103 32.600 -0.061 0.000 1.328 99 M HN 0.272 nan 8.290 nan 0.000 0.405 100 R N -0.377 120.119 120.500 -0.007 0.000 2.057 100 R HA 0.035 4.374 4.340 -0.001 0.000 0.229 100 R C -0.530 175.765 176.300 -0.009 0.000 1.136 100 R CA 1.712 57.834 56.100 0.036 0.000 0.952 100 R CB -2.285 28.063 30.300 0.081 0.000 0.848 100 R HN 0.316 nan 8.270 nan 0.000 0.430 101 P HA -0.111 nan 4.420 nan 0.000 0.215 101 P C 0.908 178.161 177.300 -0.078 0.000 1.153 101 P CA 1.194 64.254 63.100 -0.066 0.000 0.853 101 P CB 0.046 31.698 31.700 -0.081 0.000 0.788 102 L N -1.300 119.880 121.223 -0.071 0.000 2.141 102 L HA -0.108 4.232 4.340 -0.001 0.000 0.209 102 L C 2.435 179.262 176.870 -0.071 0.000 1.094 102 L CA 1.209 56.006 54.840 -0.072 0.000 0.763 102 L CB -1.085 40.938 42.059 -0.060 0.000 0.908 102 L HN -0.050 nan 8.230 nan 0.000 0.437 103 A N 0.152 122.934 122.820 -0.064 0.000 1.940 103 A HA -0.169 4.151 4.320 -0.001 0.000 0.219 103 A C 2.486 180.012 177.584 -0.097 0.000 1.176 103 A CA 1.883 53.878 52.037 -0.070 0.000 0.631 103 A CB -0.501 18.465 19.000 -0.057 0.000 0.814 103 A HN 0.412 nan 8.150 nan 0.000 0.446 104 A N -0.463 122.288 122.820 -0.115 0.000 1.861 104 A HA 0.362 4.682 4.320 -0.001 0.000 0.212 104 A C 2.507 179.976 177.584 -0.190 0.000 1.199 104 A CA 1.557 53.481 52.037 -0.190 0.000 0.613 104 A CB -1.086 17.788 19.000 -0.211 0.000 0.846 104 A HN 1.016 nan 8.150 nan 0.000 0.446 105 A N -0.077 122.659 122.820 -0.140 0.000 1.940 105 A HA -0.053 4.266 4.320 -0.001 0.000 0.219 105 A C 1.940 179.466 177.584 -0.096 0.000 1.176 105 A CA 1.480 53.448 52.037 -0.114 0.000 0.631 105 A CB -0.659 18.282 19.000 -0.098 0.000 0.814 105 A HN 0.462 nan 8.150 nan 0.000 0.446 106 L N -0.828 120.344 121.223 -0.085 0.000 2.610 106 L HA -0.078 4.262 4.340 -0.001 0.000 0.232 106 L C 1.505 178.359 176.870 -0.027 0.000 1.149 106 L CA -0.115 54.686 54.840 -0.065 0.000 0.872 106 L CB -0.360 41.668 42.059 -0.052 0.000 0.992 106 L HN 0.438 nan 8.230 nan 0.000 0.447 107 C N -0.132 119.149 119.300 -0.032 0.000 2.626 107 C HA 0.157 4.617 4.460 -0.001 0.000 0.266 107 C C 1.329 176.378 174.990 0.098 0.000 1.317 107 C CA -0.631 58.402 59.018 0.025 0.000 1.716 107 C CB -0.947 26.798 27.740 0.009 0.000 1.819 107 C HN 0.241 nan 8.230 nan 0.000 0.578 108 L N 1.372 122.637 121.223 0.070 0.000 2.360 108 L HA 0.486 4.826 4.340 -0.001 0.000 0.276 108 L C 1.190 178.161 176.870 0.169 0.000 1.121 108 L CA 1.082 55.998 54.840 0.126 0.000 0.845 108 L CB -0.034 42.071 42.059 0.075 0.000 1.143 108 L HN 0.561 nan 8.230 nan 0.000 0.452 109 G N 3.312 112.219 108.800 0.178 0.000 2.498 109 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.251 109 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.251 109 G C -0.429 174.551 174.900 0.134 0.000 1.170 109 G CA -0.271 44.941 45.100 0.186 0.000 0.944 109 G HN 0.587 nan 8.290 nan 0.000 0.567 110 S N 1.410 117.177 115.700 0.112 0.000 2.502 110 S HA 0.803 5.272 4.470 -0.001 0.000 0.304 110 S C -0.275 174.388 174.600 0.105 0.000 1.097 110 S CA -0.747 57.490 58.200 0.062 0.000 1.045 110 S CB 1.744 64.943 63.200 -0.001 0.000 1.019 110 S HN 0.789 nan 8.310 nan 0.000 0.481 111 N N 1.140 119.896 118.700 0.094 0.000 2.934 111 N HA 0.478 5.218 4.740 -0.001 0.000 0.253 111 N C -2.151 173.389 175.510 0.051 0.000 1.466 111 N CA -0.529 52.581 53.050 0.100 0.000 0.858 111 N CB 1.984 40.538 38.487 0.113 0.000 1.459 111 N HN 0.598 nan 8.380 nan 0.000 0.532 112 D N 1.128 121.554 120.400 0.043 0.000 2.337 112 D HA 0.460 5.100 4.640 -0.001 0.000 0.238 112 D C -1.311 175.004 176.300 0.025 0.000 1.331 112 D CA -0.033 53.982 54.000 0.025 0.000 0.967 112 D CB -0.008 40.805 40.800 0.020 0.000 1.382 112 D HN 0.444 nan 8.370 nan 0.000 0.549 113 I N 1.502 122.083 120.570 0.018 0.000 2.769 113 I HA 0.457 4.627 4.170 -0.001 0.000 0.298 113 I C -0.457 175.664 176.117 0.006 0.000 1.128 113 I CA -1.164 60.145 61.300 0.016 0.000 1.031 113 I CB 2.674 40.682 38.000 0.014 0.000 1.235 113 I HN -0.057 nan 8.210 nan 0.000 0.423 114 V N 6.049 125.971 119.914 0.012 0.000 2.459 114 V HA 0.476 4.595 4.120 -0.001 0.000 0.295 114 V C -0.261 175.837 176.094 0.007 0.000 1.029 114 V CA -0.569 61.736 62.300 0.010 0.000 0.874 114 V CB 1.912 33.748 31.823 0.022 0.000 0.985 114 V HN 0.418 nan 8.190 nan 0.000 0.438 115 L N 4.393 125.610 121.223 -0.009 0.000 2.313 115 L HA 0.735 5.075 4.340 -0.001 0.000 0.283 115 L C 0.093 176.940 176.870 -0.039 0.000 1.013 115 L CA 0.073 54.896 54.840 -0.028 0.000 0.816 115 L CB 1.823 43.856 42.059 -0.042 0.000 1.236 115 L HN 0.745 nan 8.230 nan 0.000 0.419 116 T N 1.277 115.783 114.554 -0.080 0.000 2.654 116 T HA 0.902 5.252 4.350 -0.001 0.000 0.289 116 T C -0.512 173.958 174.700 -0.384 0.000 1.062 116 T CA 0.103 62.128 62.100 -0.125 0.000 1.041 116 T CB 2.178 71.040 68.868 -0.011 0.000 1.417 116 T HN 0.837 nan 8.240 nan 0.000 0.510 117 G N 0.134 108.628 108.800 -0.510 0.000 2.494 117 G HA2 0.492 4.451 3.960 -0.001 0.000 0.308 117 G HA3 0.492 4.451 3.960 -0.001 0.000 0.308 117 G C -1.449 173.096 174.900 -0.591 0.000 1.263 117 G CA -0.626 43.858 45.100 -1.027 0.000 0.840 117 G HN 0.654 nan 8.290 nan 0.000 0.479 118 E N 0.428 120.387 120.200 -0.402 0.000 2.425 118 E HA 0.149 4.498 4.350 -0.001 0.000 0.258 118 E C -1.415 175.172 176.600 -0.023 0.000 1.151 118 E CA -1.161 55.228 56.400 -0.017 0.000 0.958 118 E CB 0.884 30.587 29.700 0.005 0.000 0.968 118 E HN 0.026 nan 8.360 nan 0.000 0.451 119 P HA -0.192 nan 4.420 nan 0.000 0.216 119 P C 1.306 178.597 177.300 -0.016 0.000 1.154 119 P CA 1.661 64.765 63.100 0.007 0.000 0.865 119 P CB 0.175 31.884 31.700 0.015 0.000 0.789 120 R N -0.627 119.864 120.500 -0.014 0.000 2.120 120 R HA -0.098 4.241 4.340 -0.001 0.000 0.234 120 R C 2.069 178.357 176.300 -0.021 0.000 1.123 120 R CA 1.469 57.559 56.100 -0.016 0.000 0.975 120 R CB -1.501 28.796 30.300 -0.006 0.000 0.866 120 R HN 0.063 nan 8.270 nan 0.000 0.446 121 M N 0.676 120.249 119.600 -0.046 0.000 2.279 121 M HA -0.066 4.414 4.480 -0.001 0.000 0.264 121 M C 1.107 177.411 176.300 0.006 0.000 1.062 121 M CA 1.761 57.033 55.300 -0.046 0.000 1.099 121 M CB -0.017 32.507 32.600 -0.127 0.000 1.394 121 M HN 0.045 nan 8.290 nan 0.000 0.426 122 K N -0.181 120.217 120.400 -0.004 0.000 2.504 122 K HA -0.059 4.260 4.320 -0.001 0.000 0.195 122 K C 0.868 177.472 176.600 0.007 0.000 1.036 122 K CA 0.899 57.201 56.287 0.025 0.000 0.984 122 K CB -0.053 32.444 32.500 -0.005 0.000 0.788 122 K HN 0.556 nan 8.250 nan 0.000 0.488 123 E N 0.381 120.576 120.200 -0.008 0.000 2.498 123 E HA 0.071 4.420 4.350 -0.001 0.000 0.203 123 E C -0.228 176.457 176.600 0.142 0.000 1.013 123 E CA -0.124 56.223 56.400 -0.089 0.000 0.927 123 E CB 0.629 30.268 29.700 -0.102 0.000 1.012 123 E HN 0.108 nan 8.360 nan 0.000 0.482 124 R N 2.719 123.360 120.500 0.235 0.000 2.265 124 R HA 0.243 4.582 4.340 -0.001 0.000 0.319 124 R C -2.418 174.044 176.300 0.270 0.000 1.006 124 R CA -2.025 54.206 56.100 0.219 0.000 0.880 124 R CB 0.810 31.165 30.300 0.092 0.000 1.077 124 R HN -0.041 nan 8.270 nan 0.000 0.454 125 P HA -0.015 nan 4.420 nan 0.000 0.269 125 P C -0.163 177.087 177.300 -0.083 0.000 1.209 125 P CA 0.369 63.322 63.100 -0.245 0.000 0.776 125 P CB 1.050 32.649 31.700 -0.169 0.000 0.876 126 I N 0.705 121.065 120.570 -0.350 0.000 4.665 126 I HA 0.170 4.339 4.170 -0.001 0.000 0.360 126 I C 1.805 177.630 176.117 -0.487 0.000 1.259 126 I CA 0.110 61.210 61.300 -0.334 0.000 1.301 126 I CB 0.163 38.116 38.000 -0.078 0.000 1.746 126 I HN 0.404 nan 8.210 nan 0.000 0.598 127 G N 0.293 108.811 108.800 -0.470 0.000 2.440 127 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.218 127 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.218 127 G C 1.199 175.960 174.900 -0.232 0.000 1.154 127 G CA 1.465 46.404 45.100 -0.268 0.000 0.767 127 G HN 0.547 nan 8.290 nan 0.000 0.552 128 H N -0.850 117.918 119.070 -0.504 0.000 2.387 128 H HA -0.041 4.515 4.556 -0.000 0.000 0.299 128 H C 2.421 177.479 175.328 -0.450 0.000 1.090 128 H CA 0.781 56.577 56.048 -0.419 0.000 1.332 128 H CB 0.094 29.664 29.762 -0.320 0.000 1.386 128 H HN 0.321 nan 8.280 nan 0.000 0.516 129 L N 0.494 121.325 121.223 -0.652 0.000 2.044 129 L HA -0.095 4.244 4.340 -0.001 0.000 0.205 129 L C 2.193 178.960 176.870 -0.171 0.000 1.075 129 L CA 1.077 55.712 54.840 -0.342 0.000 0.747 129 L CB -0.494 41.368 42.059 -0.327 0.000 0.903 129 L HN 0.023 nan 8.230 nan 0.000 0.435 130 V N 0.241 120.052 119.914 -0.173 0.000 2.332 130 V HA -0.299 3.820 4.120 -0.001 0.000 0.248 130 V C 2.323 178.391 176.094 -0.044 0.000 1.055 130 V CA 1.979 64.216 62.300 -0.105 0.000 1.038 130 V CB -0.825 30.939 31.823 -0.099 0.000 0.651 130 V HN 0.458 nan 8.190 nan 0.000 0.450 131 D N 0.414 120.803 120.400 -0.017 0.000 2.104 131 D HA -0.159 4.481 4.640 -0.001 0.000 0.194 131 D C 2.230 178.546 176.300 0.026 0.000 0.994 131 D CA 1.792 55.802 54.000 0.017 0.000 0.830 131 D CB -0.387 40.431 40.800 0.029 0.000 0.959 131 D HN 0.454 nan 8.370 nan 0.000 0.452 132 A N 0.603 123.435 122.820 0.020 0.000 1.877 132 A HA -0.114 4.206 4.320 -0.001 0.000 0.216 132 A C 2.441 180.102 177.584 0.129 0.000 1.186 132 A CA 0.932 53.007 52.037 0.064 0.000 0.620 132 A CB -0.826 18.206 19.000 0.053 0.000 0.822 132 A HN 0.207 nan 8.150 nan 0.000 0.443 133 L N -1.145 120.130 121.223 0.087 0.000 2.083 133 L HA -0.200 4.139 4.340 -0.001 0.000 0.209 133 L C 2.860 179.864 176.870 0.224 0.000 1.083 133 L CA 1.515 56.458 54.840 0.171 0.000 0.752 133 L CB -0.438 41.625 42.059 0.006 0.000 0.899 133 L HN 0.346 nan 8.230 nan 0.000 0.433 134 R N -0.152 120.405 120.500 0.096 0.000 2.092 134 R HA -0.113 4.227 4.340 -0.001 0.000 0.231 134 R C 2.299 178.633 176.300 0.056 0.000 1.119 134 R CA 1.094 57.230 56.100 0.061 0.000 0.970 134 R CB -0.335 29.979 30.300 0.022 0.000 0.864 134 R HN 0.303 nan 8.270 nan 0.000 0.440 135 L N -0.568 120.693 121.223 0.065 0.000 2.127 135 L HA -0.111 4.229 4.340 -0.001 0.000 0.211 135 L C 2.205 179.076 176.870 0.002 0.000 1.089 135 L CA 1.269 56.132 54.840 0.037 0.000 0.757 135 L CB -0.417 41.671 42.059 0.048 0.000 0.899 135 L HN 0.365 nan 8.230 nan 0.000 0.434 136 G N -1.764 107.054 108.800 0.030 0.000 2.920 136 G HA2 0.267 4.226 3.960 -0.001 0.000 0.208 136 G HA3 0.267 4.226 3.960 -0.001 0.000 0.208 136 G C 1.167 175.871 174.900 -0.327 0.000 1.159 136 G CA 0.551 45.495 45.100 -0.260 0.000 0.784 136 G HN 0.520 nan 8.290 nan 0.000 0.535 137 G N -1.440 107.310 108.800 -0.082 0.000 2.211 137 G HA2 0.155 4.115 3.960 -0.001 0.000 0.201 137 G HA3 0.155 4.115 3.960 -0.001 0.000 0.201 137 G C 0.564 175.479 174.900 0.026 0.000 0.997 137 G CA 0.097 45.164 45.100 -0.055 0.000 0.652 137 G HN 1.217 nan 8.290 nan 0.000 0.500 138 A N 0.000 122.889 122.820 0.114 0.000 2.445 138 A HA 0.649 4.968 4.320 -0.001 0.000 0.242 138 A C 0.396 178.002 177.584 0.037 0.000 1.075 138 A CA 0.914 53.016 52.037 0.109 0.000 0.777 138 A CB 0.635 19.728 19.000 0.154 0.000 1.013 138 A HN 0.796 nan 8.150 nan 0.000 0.493 139 K N 1.924 122.334 120.400 0.016 0.000 2.281 139 K HA 0.630 4.950 4.320 -0.001 0.000 0.272 139 K C -1.365 175.208 176.600 -0.044 0.000 1.048 139 K CA 0.101 56.380 56.287 -0.013 0.000 0.898 139 K CB 0.017 32.513 32.500 -0.006 0.000 1.128 139 K HN 0.516 nan 8.250 nan 0.000 0.460 140 I N 3.195 123.712 120.570 -0.089 0.000 2.533 140 I HA 0.318 4.488 4.170 -0.001 0.000 0.290 140 I C -0.665 175.314 176.117 -0.230 0.000 1.056 140 I CA -0.762 60.438 61.300 -0.167 0.000 1.057 140 I CB 2.707 40.570 38.000 -0.229 0.000 1.240 140 I HN 0.493 nan 8.210 nan 0.000 0.423 141 T N 4.319 118.743 114.554 -0.217 0.000 2.824 141 T HA 0.470 4.820 4.350 -0.001 0.000 0.282 141 T C -0.909 173.673 174.700 -0.196 0.000 0.993 141 T CA -0.464 61.531 62.100 -0.175 0.000 0.967 141 T CB 0.740 69.574 68.868 -0.056 0.000 0.960 141 T HN 0.122 nan 8.240 nan 0.000 0.441 142 Y N 2.812 123.114 120.300 0.003 0.000 2.365 142 Y HA 0.276 4.825 4.550 -0.001 0.000 0.340 142 Y C 1.281 177.191 175.900 0.016 0.000 1.016 142 Y CA -0.838 57.268 58.100 0.010 0.000 1.196 142 Y CB 0.376 38.846 38.460 0.016 0.000 1.167 142 Y HN 0.560 nan 8.280 nan 0.000 0.509 143 L N 1.481 122.802 121.223 0.163 0.000 2.375 143 L HA 0.062 4.401 4.340 -0.001 0.000 0.215 143 L C 1.024 177.950 176.870 0.093 0.000 1.108 143 L CA 0.920 55.820 54.840 0.100 0.000 0.830 143 L CB 0.130 42.229 42.059 0.067 0.000 0.959 143 L HN 0.699 nan 8.230 nan 0.000 0.457 144 E N -1.132 119.135 120.200 0.110 0.000 4.286 144 E HA 0.123 4.473 4.350 -0.001 0.000 0.240 144 E C -0.217 176.417 176.600 0.058 0.000 1.038 144 E CA -0.670 55.770 56.400 0.068 0.000 1.074 144 E CB 0.359 30.088 29.700 0.049 0.000 2.386 144 E HN 0.014 nan 8.360 nan 0.000 0.487 145 Q N 1.854 121.674 119.800 0.033 0.000 2.313 145 Q HA 0.025 4.365 4.340 -0.001 0.000 0.266 145 Q C -0.727 175.251 176.000 -0.037 0.000 0.989 145 Q CA 0.006 55.810 55.803 0.003 0.000 0.890 145 Q CB 0.870 29.574 28.738 -0.057 0.000 1.200 145 Q HN 0.148 nan 8.270 nan 0.000 0.396 146 E N 3.341 123.447 120.200 -0.157 0.000 2.452 146 E HA -0.119 4.230 4.350 -0.001 0.000 0.261 146 E C -0.402 175.822 176.600 -0.627 0.000 0.987 146 E CA 0.729 56.797 56.400 -0.553 0.000 0.926 146 E CB 0.264 29.790 29.700 -0.289 0.000 0.934 146 E HN 0.745 nan 8.360 nan 0.000 0.452 147 N N 1.395 119.211 118.700 -1.473 0.000 2.979 147 N HA -0.222 4.517 4.740 -0.001 0.000 0.234 147 N C -1.336 173.655 175.510 -0.866 0.000 0.938 147 N CA 1.133 53.634 53.050 -0.915 0.000 0.961 147 N CB -1.597 36.509 38.487 -0.635 0.000 1.089 147 N HN 0.407 nan 8.380 nan 0.000 0.576 148 Y N -0.709 119.450 120.300 -0.235 0.000 2.581 148 Y HA 0.569 5.119 4.550 -0.000 0.000 0.345 148 Y C -2.220 173.740 175.900 0.101 0.000 1.036 148 Y CA -1.987 56.097 58.100 -0.026 0.000 1.042 148 Y CB 1.350 39.773 38.460 -0.061 0.000 1.289 148 Y HN -0.262 nan 8.280 nan 0.000 0.471 149 P HA 0.123 nan 4.420 nan 0.000 0.272 149 P C -2.607 174.773 177.300 0.134 0.000 1.240 149 P CA -1.077 62.104 63.100 0.135 0.000 0.791 149 P CB 0.094 31.827 31.700 0.056 0.000 0.978 150 P HA 0.242 nan 4.420 nan 0.000 0.277 150 P C -1.035 176.313 177.300 0.080 0.000 1.240 150 P CA 0.170 63.308 63.100 0.063 0.000 0.798 150 P CB 0.808 32.534 31.700 0.043 0.000 0.979 151 L N 1.372 122.610 121.223 0.025 0.000 2.354 151 L HA 0.596 4.936 4.340 -0.001 0.000 0.269 151 L C 0.638 177.488 176.870 -0.033 0.000 1.005 151 L CA -0.934 53.890 54.840 -0.026 0.000 0.819 151 L CB 2.445 44.460 42.059 -0.074 0.000 1.311 151 L HN 0.337 nan 8.230 nan 0.000 0.423 152 R N 2.654 123.123 120.500 -0.052 0.000 2.343 152 R HA 0.648 4.987 4.340 -0.001 0.000 0.320 152 R C -1.514 174.754 176.300 -0.054 0.000 0.956 152 R CA -0.524 55.555 56.100 -0.034 0.000 0.836 152 R CB 0.949 31.238 30.300 -0.018 0.000 1.151 152 R HN 0.574 nan 8.270 nan 0.000 0.450 153 L N 4.692 125.893 121.223 -0.037 0.000 2.296 153 L HA 0.384 4.724 4.340 -0.001 0.000 0.286 153 L C 0.447 177.312 176.870 -0.009 0.000 1.023 153 L CA -0.373 54.447 54.840 -0.034 0.000 0.812 153 L CB 1.948 43.989 42.059 -0.031 0.000 1.223 153 L HN 0.685 nan 8.230 nan 0.000 0.421 154 Q N 2.154 121.951 119.800 -0.005 0.000 2.135 154 Q HA 0.328 4.668 4.340 -0.001 0.000 0.222 154 Q C 0.633 176.649 176.000 0.027 0.000 0.808 154 Q CA 0.050 55.860 55.803 0.010 0.000 1.049 154 Q CB 1.468 30.207 28.738 0.002 0.000 1.168 154 Q HN 0.965 nan 8.270 nan 0.000 0.483 155 G N -0.200 108.622 108.800 0.037 0.000 2.725 155 G HA2 -0.084 3.876 3.960 -0.001 0.000 0.220 155 G HA3 -0.084 3.876 3.960 -0.001 0.000 0.220 155 G C 0.485 175.427 174.900 0.070 0.000 1.357 155 G CA -0.326 44.813 45.100 0.065 0.000 0.866 155 G HN 0.718 nan 8.290 nan 0.000 0.548 156 G N -2.070 106.782 108.800 0.087 0.000 2.179 156 G HA2 0.106 4.065 3.960 -0.001 0.000 0.220 156 G HA3 0.106 4.065 3.960 -0.001 0.000 0.220 156 G C 0.490 175.442 174.900 0.086 0.000 0.990 156 G CA 0.527 45.668 45.100 0.067 0.000 0.646 156 G HN 2.030 nan 8.290 nan 0.000 0.517 157 F N 3.377 123.329 119.950 0.004 0.000 2.502 157 F HA 0.474 5.001 4.527 -0.000 0.000 0.371 157 F C 1.643 177.448 175.800 0.009 0.000 1.083 157 F CA 1.207 59.208 58.000 0.003 0.000 1.174 157 F CB 1.127 40.127 39.000 0.000 0.000 1.096 157 F HN 0.131 nan 8.300 nan 0.000 0.545 158 T N 1.853 116.129 114.554 -0.465 0.000 2.985 158 T HA 0.595 4.944 4.350 -0.001 0.000 0.254 158 T C 0.842 175.289 174.700 -0.422 0.000 1.021 158 T CA 0.188 62.109 62.100 -0.298 0.000 0.957 158 T CB -0.153 68.611 68.868 -0.173 0.000 1.047 158 T HN 1.185 nan 8.240 nan 0.000 0.511 159 G N -0.110 108.154 108.800 -0.893 0.000 2.384 159 G HA2 0.432 4.392 3.960 -0.001 0.000 0.204 159 G HA3 0.432 4.392 3.960 -0.001 0.000 0.204 159 G C 0.119 174.809 174.900 -0.349 0.000 1.237 159 G CA -0.199 44.573 45.100 -0.546 0.000 1.060 159 G HN 1.806 nan 8.290 nan 0.000 0.514 160 G N -0.951 107.760 108.800 -0.150 0.000 2.428 160 G HA2 0.146 4.106 3.960 -0.001 0.000 0.202 160 G HA3 0.146 4.106 3.960 -0.001 0.000 0.202 160 G C -0.369 174.512 174.900 -0.032 0.000 1.247 160 G CA 0.274 45.319 45.100 -0.091 0.000 1.020 160 G HN 1.556 nan 8.290 nan 0.000 0.529 161 N N -0.195 118.495 118.700 -0.018 0.000 2.408 161 N HA 0.481 5.221 4.740 -0.001 0.000 0.257 161 N C -0.592 174.936 175.510 0.031 0.000 1.064 161 N CA -0.343 52.716 53.050 0.016 0.000 0.952 161 N CB 1.824 40.318 38.487 0.012 0.000 1.093 161 N HN 0.456 nan 8.380 nan 0.000 0.490 162 V N 2.455 122.410 119.914 0.067 0.000 2.540 162 V HA 0.284 4.404 4.120 -0.001 0.000 0.302 162 V C -0.530 175.618 176.094 0.090 0.000 1.035 162 V CA -0.851 61.505 62.300 0.093 0.000 0.873 162 V CB 1.891 33.811 31.823 0.161 0.000 0.992 162 V HN 0.597 nan 8.190 nan 0.000 0.428 163 D N 2.450 122.893 120.400 0.072 0.000 2.181 163 D HA 0.659 5.299 4.640 -0.001 0.000 0.248 163 D C -0.859 175.476 176.300 0.060 0.000 1.020 163 D CA -0.129 53.909 54.000 0.064 0.000 0.891 163 D CB 2.738 43.563 40.800 0.041 0.000 1.187 163 D HN 0.335 nan 8.370 nan 0.000 0.443 164 V N 1.337 121.288 119.914 0.062 0.000 2.851 164 V HA 0.174 4.293 4.120 -0.001 0.000 0.307 164 V C -1.420 174.694 176.094 0.033 0.000 1.129 164 V CA -0.797 61.535 62.300 0.053 0.000 0.932 164 V CB 2.390 34.267 31.823 0.090 0.000 1.024 164 V HN 0.433 nan 8.190 nan 0.000 0.426 165 D N 3.822 124.193 120.400 -0.049 0.000 2.312 165 D HA 0.416 5.056 4.640 -0.001 0.000 0.252 165 D C 0.723 177.066 176.300 0.073 0.000 1.150 165 D CA 0.706 54.621 54.000 -0.141 0.000 0.870 165 D CB 1.955 42.331 40.800 -0.707 0.000 1.153 165 D HN 0.781 nan 8.370 nan 0.000 0.457 166 G N 1.409 110.267 108.800 0.097 0.000 3.453 166 G HA2 -0.051 3.909 3.960 -0.001 0.000 0.263 166 G HA3 -0.051 3.909 3.960 -0.001 0.000 0.263 166 G C 1.192 176.180 174.900 0.146 0.000 1.060 166 G CA 0.248 45.438 45.100 0.152 0.000 0.793 166 G HN 0.466 nan 8.290 nan 0.000 0.532 167 S N -0.560 115.229 115.700 0.148 0.000 2.489 167 S HA 0.046 4.516 4.470 -0.001 0.000 0.228 167 S C 1.793 176.525 174.600 0.219 0.000 0.995 167 S CA 0.966 59.258 58.200 0.153 0.000 0.934 167 S CB 0.248 63.514 63.200 0.111 0.000 0.771 167 S HN 0.029 nan 8.310 nan 0.000 0.522 168 V N -0.231 119.865 119.914 0.303 0.000 2.908 168 V HA 0.384 4.504 4.120 -0.001 0.000 0.240 168 V C 0.842 176.989 176.094 0.088 0.000 1.117 168 V CA 0.779 63.254 62.300 0.292 0.000 1.133 168 V CB 0.686 32.746 31.823 0.395 0.000 0.857 168 V HN 0.525 nan 8.190 nan 0.000 0.478 169 S N -0.837 114.814 115.700 -0.081 0.000 2.536 169 S HA 0.336 4.806 4.470 -0.001 0.000 0.271 169 S C 0.796 175.166 174.600 -0.384 0.000 1.134 169 S CA 0.178 58.126 58.200 -0.419 0.000 0.897 169 S CB 2.054 64.657 63.200 -0.995 0.000 1.094 169 S HN 0.379 nan 8.310 nan 0.000 0.473 170 S N 3.148 118.694 115.700 -0.257 0.000 2.496 170 S HA -0.010 4.460 4.470 -0.001 0.000 0.224 170 S C 1.294 175.777 174.600 -0.196 0.000 0.996 170 S CA 0.291 58.412 58.200 -0.132 0.000 0.927 170 S CB -0.352 62.840 63.200 -0.014 0.000 0.774 170 S HN 0.774 nan 8.310 nan 0.000 0.524 171 Q N -0.024 119.550 119.800 -0.376 0.000 2.291 171 Q HA -0.028 4.311 4.340 -0.001 0.000 0.205 171 Q C 1.240 177.175 176.000 -0.108 0.000 0.970 171 Q CA 1.161 56.799 55.803 -0.274 0.000 0.876 171 Q CB -0.366 28.185 28.738 -0.312 0.000 0.935 171 Q HN 0.644 nan 8.270 nan 0.000 0.455 172 F N 0.313 120.251 119.950 -0.019 0.000 2.113 172 F HA -0.157 4.370 4.527 -0.001 0.000 0.297 172 F C 2.080 177.853 175.800 -0.045 0.000 1.103 172 F CA 0.463 58.452 58.000 -0.019 0.000 1.248 172 F CB -1.076 37.943 39.000 0.031 0.000 0.999 172 F HN 0.077 nan 8.300 nan 0.000 0.475 173 L N -0.055 121.238 121.223 0.116 0.000 2.046 173 L HA -0.144 4.195 4.340 -0.001 0.000 0.208 173 L C 2.256 179.076 176.870 -0.083 0.000 1.077 173 L CA 2.046 56.873 54.840 -0.020 0.000 0.747 173 L CB -1.396 40.624 42.059 -0.065 0.000 0.896 173 L HN 0.129 nan 8.230 nan 0.000 0.432 174 T N -0.049 114.471 114.554 -0.056 0.000 2.665 174 T HA -0.239 4.111 4.350 -0.001 0.000 0.268 174 T C 1.884 176.550 174.700 -0.057 0.000 1.035 174 T CA 1.655 63.721 62.100 -0.057 0.000 1.151 174 T CB -0.526 68.321 68.868 -0.036 0.000 0.862 174 T HN 0.582 nan 8.240 nan 0.000 0.438 175 A N 0.802 123.601 122.820 -0.036 0.000 1.902 175 A HA -0.001 4.319 4.320 -0.001 0.000 0.217 175 A C 2.302 179.830 177.584 -0.093 0.000 1.181 175 A CA 1.271 53.276 52.037 -0.053 0.000 0.623 175 A CB -0.780 18.209 19.000 -0.018 0.000 0.818 175 A HN 0.501 nan 8.150 nan 0.000 0.443 176 L N -0.759 120.411 121.223 -0.088 0.000 2.056 176 L HA -0.162 4.178 4.340 -0.001 0.000 0.207 176 L C 2.560 179.376 176.870 -0.090 0.000 1.078 176 L CA 1.022 55.788 54.840 -0.124 0.000 0.749 176 L CB -0.538 41.480 42.059 -0.069 0.000 0.901 176 L HN 0.364 nan 8.230 nan 0.000 0.433 177 L N -0.967 120.200 121.223 -0.093 0.000 2.046 177 L HA -0.245 4.094 4.340 -0.001 0.000 0.208 177 L C 2.608 179.485 176.870 0.011 0.000 1.077 177 L CA 1.438 56.239 54.840 -0.064 0.000 0.747 177 L CB -0.376 41.608 42.059 -0.124 0.000 0.896 177 L HN 0.311 nan 8.230 nan 0.000 0.432 178 M N -1.432 118.166 119.600 -0.003 0.000 2.254 178 M HA -0.128 4.351 4.480 -0.001 0.000 0.265 178 M C 2.104 178.466 176.300 0.104 0.000 1.066 178 M CA 1.530 56.862 55.300 0.053 0.000 1.123 178 M CB -0.403 32.165 32.600 -0.053 0.000 1.388 178 M HN 0.182 nan 8.290 nan 0.000 0.425 179 T N 0.437 114.987 114.554 -0.007 0.000 2.894 179 T HA 0.098 4.448 4.350 -0.001 0.000 0.258 179 T C 1.989 176.698 174.700 0.014 0.000 1.043 179 T CA 1.139 63.214 62.100 -0.041 0.000 1.141 179 T CB -0.201 68.530 68.868 -0.228 0.000 0.873 179 T HN 0.432 nan 8.240 nan 0.000 0.449 180 A N 2.377 125.217 122.820 0.033 0.000 1.948 180 A HA -0.069 4.250 4.320 -0.001 0.000 0.220 180 A C 0.051 177.702 177.584 0.113 0.000 1.177 180 A CA 1.481 53.615 52.037 0.161 0.000 0.636 180 A CB -1.658 17.442 19.000 0.166 0.000 0.815 180 A HN 0.373 nan 8.150 nan 0.000 0.449 181 P HA -0.114 nan 4.420 nan 0.000 0.218 181 P C 0.923 178.188 177.300 -0.058 0.000 1.148 181 P CA 0.764 63.836 63.100 -0.045 0.000 0.822 181 P CB -0.011 31.584 31.700 -0.174 0.000 0.784 182 L N -1.974 119.236 121.223 -0.022 0.000 2.558 182 L HA 0.192 4.532 4.340 -0.001 0.000 0.225 182 L C 1.182 178.093 176.870 0.067 0.000 1.128 182 L CA -0.333 54.511 54.840 0.007 0.000 0.868 182 L CB -1.554 40.525 42.059 0.034 0.000 1.006 182 L HN -0.180 nan 8.230 nan 0.000 0.454 183 A N 0.597 123.486 122.820 0.115 0.000 2.386 183 A HA 0.396 4.716 4.320 -0.001 0.000 0.248 183 A C -1.159 176.463 177.584 0.062 0.000 1.082 183 A CA -0.789 51.334 52.037 0.143 0.000 0.789 183 A CB -0.117 19.031 19.000 0.247 0.000 1.025 183 A HN 0.099 nan 8.150 nan 0.000 0.490 184 P HA -0.092 nan 4.420 nan 0.000 0.218 184 P C 0.153 177.449 177.300 -0.005 0.000 1.149 184 P CA 1.183 64.290 63.100 0.012 0.000 0.817 184 P CB 0.219 31.922 31.700 0.006 0.000 0.785 185 E N 0.094 120.279 120.200 -0.025 0.000 2.222 185 E HA 0.240 4.589 4.350 -0.001 0.000 0.267 185 E C -0.424 176.165 176.600 -0.018 0.000 0.963 185 E CA -1.018 55.363 56.400 -0.032 0.000 0.837 185 E CB 0.693 30.355 29.700 -0.063 0.000 1.183 185 E HN -0.016 nan 8.360 nan 0.000 0.403 186 D N 1.103 121.497 120.400 -0.010 0.000 2.382 186 D HA 0.156 4.796 4.640 -0.001 0.000 0.240 186 D C -0.558 175.749 176.300 0.010 0.000 1.146 186 D CA 0.475 54.480 54.000 0.008 0.000 0.897 186 D CB 0.942 41.746 40.800 0.007 0.000 1.197 186 D HN 0.167 nan 8.370 nan 0.000 0.432 187 T N 0.354 114.935 114.554 0.045 0.000 2.861 187 T HA 0.444 4.794 4.350 -0.001 0.000 0.287 187 T C -0.457 174.293 174.700 0.084 0.000 1.003 187 T CA -0.675 61.465 62.100 0.067 0.000 0.977 187 T CB 1.647 70.600 68.868 0.141 0.000 0.996 187 T HN -0.020 nan 8.240 nan 0.000 0.448 188 V N 4.259 124.220 119.914 0.079 0.000 2.378 188 V HA 0.463 4.583 4.120 -0.001 0.000 0.288 188 V C -0.298 175.869 176.094 0.121 0.000 1.016 188 V CA -0.752 61.604 62.300 0.093 0.000 0.840 188 V CB 1.110 32.969 31.823 0.061 0.000 0.994 188 V HN 0.791 nan 8.190 nan 0.000 0.431 189 I N 5.699 126.373 120.570 0.174 0.000 2.304 189 I HA 0.480 4.649 4.170 -0.001 0.000 0.291 189 I C 0.306 176.560 176.117 0.227 0.000 1.018 189 I CA -0.309 61.105 61.300 0.189 0.000 1.260 189 I CB 0.871 38.980 38.000 0.180 0.000 1.390 189 I HN 0.397 nan 8.210 nan 0.000 0.475 190 R N 7.202 127.799 120.500 0.162 0.000 2.338 190 R HA 0.431 4.771 4.340 -0.001 0.000 0.317 190 R C -0.798 175.591 176.300 0.148 0.000 0.968 190 R CA -0.873 55.316 56.100 0.148 0.000 0.849 190 R CB 1.151 31.507 30.300 0.093 0.000 1.128 190 R HN 0.455 nan 8.270 nan 0.000 0.448 191 I N 5.785 126.462 120.570 0.179 0.000 2.416 191 I HA 0.049 4.219 4.170 -0.001 0.000 0.288 191 I C 1.603 177.779 176.117 0.099 0.000 1.051 191 I CA 0.076 61.471 61.300 0.159 0.000 1.375 191 I CB 0.956 39.086 38.000 0.217 0.000 1.407 191 I HN 0.510 nan 8.210 nan 0.000 0.516 192 K N 3.951 124.389 120.400 0.063 0.000 2.032 192 K HA -0.091 4.229 4.320 -0.001 0.000 0.209 192 K C 1.315 177.937 176.600 0.036 0.000 1.048 192 K CA 1.491 57.797 56.287 0.033 0.000 0.927 192 K CB 0.190 32.686 32.500 -0.007 0.000 0.712 192 K HN 0.907 nan 8.250 nan 0.000 0.441 193 G N -0.004 108.823 108.800 0.044 0.000 3.517 193 G HA2 0.034 3.993 3.960 -0.001 0.000 0.173 193 G HA3 0.034 3.993 3.960 -0.001 0.000 0.173 193 G C -1.117 173.820 174.900 0.061 0.000 1.340 193 G CA -0.470 44.657 45.100 0.044 0.000 1.228 193 G HN -0.011 nan 8.290 nan 0.000 0.745 194 D N 0.483 120.917 120.400 0.057 0.000 2.329 194 D HA 0.520 5.160 4.640 -0.001 0.000 0.246 194 D C -0.754 175.599 176.300 0.088 0.000 1.111 194 D CA 0.079 54.119 54.000 0.067 0.000 0.941 194 D CB 2.356 43.190 40.800 0.057 0.000 1.169 194 D HN 0.188 nan 8.370 nan 0.000 0.441 195 L N 2.133 123.411 121.223 0.092 0.000 2.372 195 L HA 0.292 4.632 4.340 -0.001 0.000 0.273 195 L C -0.605 176.316 176.870 0.085 0.000 0.989 195 L CA -0.798 54.106 54.840 0.106 0.000 0.841 195 L CB 1.328 43.473 42.059 0.143 0.000 1.225 195 L HN 0.204 nan 8.230 nan 0.000 0.414 196 V N 1.759 121.726 119.914 0.089 0.000 2.997 196 V HA 0.629 4.749 4.120 -0.001 0.000 0.311 196 V C 0.834 176.984 176.094 0.093 0.000 1.066 196 V CA -0.033 62.320 62.300 0.088 0.000 1.039 196 V CB 1.165 33.046 31.823 0.097 0.000 1.081 196 V HN 0.922 nan 8.190 nan 0.000 0.467 197 S N -0.134 115.640 115.700 0.124 0.000 3.614 197 S HA -0.230 4.240 4.470 -0.001 0.000 0.360 197 S C 1.257 175.985 174.600 0.213 0.000 1.023 197 S CA 1.336 59.661 58.200 0.209 0.000 1.114 197 S CB -1.534 61.772 63.200 0.176 0.000 0.907 197 S HN 1.095 nan 8.310 nan 0.000 0.470 198 K N 1.390 121.852 120.400 0.104 0.000 2.113 198 K HA -0.153 4.167 4.320 -0.001 0.000 0.208 198 K C -1.073 175.548 176.600 0.035 0.000 1.047 198 K CA 1.836 58.135 56.287 0.021 0.000 0.928 198 K CB -0.471 31.943 32.500 -0.143 0.000 0.716 198 K HN 0.384 nan 8.250 nan 0.000 0.446 199 P HA -0.129 nan 4.420 nan 0.000 0.222 199 P C 0.235 177.486 177.300 -0.081 0.000 1.147 199 P CA 1.070 64.138 63.100 -0.052 0.000 0.790 199 P CB -0.004 31.623 31.700 -0.122 0.000 0.780 200 Y N -1.324 119.002 120.300 0.044 0.000 2.439 200 Y HA -0.081 4.468 4.550 -0.001 0.000 0.292 200 Y C 2.158 178.087 175.900 0.048 0.000 1.130 200 Y CA 0.437 58.558 58.100 0.035 0.000 1.254 200 Y CB -0.623 37.840 38.460 0.005 0.000 1.000 200 Y HN -0.084 nan 8.280 nan 0.000 0.554 201 I N -0.103 120.592 120.570 0.208 0.000 2.439 201 I HA -0.225 3.944 4.170 -0.001 0.000 0.251 201 I C 1.506 177.743 176.117 0.199 0.000 1.139 201 I CA 1.224 62.637 61.300 0.188 0.000 1.438 201 I CB -0.956 37.205 38.000 0.267 0.000 1.085 201 I HN 0.238 nan 8.210 nan 0.000 0.427 202 D N 0.921 121.440 120.400 0.198 0.000 2.144 202 D HA -0.093 4.547 4.640 -0.001 0.000 0.200 202 D C 2.375 178.743 176.300 0.113 0.000 0.978 202 D CA 0.970 55.074 54.000 0.173 0.000 0.833 202 D CB 0.027 40.912 40.800 0.142 0.000 0.961 202 D HN 0.313 nan 8.370 nan 0.000 0.470 203 I N 0.886 121.507 120.570 0.086 0.000 2.179 203 I HA -0.246 3.923 4.170 -0.001 0.000 0.242 203 I C 2.277 178.448 176.117 0.089 0.000 1.088 203 I CA 1.081 62.428 61.300 0.079 0.000 1.357 203 I CB -0.451 37.594 38.000 0.075 0.000 1.051 203 I HN -0.026 nan 8.210 nan 0.000 0.409 204 T N 1.525 116.132 114.554 0.089 0.000 2.684 204 T HA -0.145 4.204 4.350 -0.001 0.000 0.267 204 T C 1.949 176.690 174.700 0.068 0.000 1.036 204 T CA 1.338 63.473 62.100 0.058 0.000 1.148 204 T CB -0.366 68.525 68.868 0.039 0.000 0.863 204 T HN 0.245 nan 8.240 nan 0.000 0.436 205 L N 1.388 122.667 121.223 0.093 0.000 2.141 205 L HA -0.083 4.257 4.340 -0.001 0.000 0.209 205 L C 2.748 179.680 176.870 0.104 0.000 1.094 205 L CA 0.852 55.755 54.840 0.104 0.000 0.763 205 L CB -0.603 41.530 42.059 0.124 0.000 0.908 205 L HN 0.284 nan 8.230 nan 0.000 0.437 206 N N 0.649 119.410 118.700 0.102 0.000 2.106 206 N HA -0.172 4.568 4.740 -0.001 0.000 0.188 206 N C 1.858 177.436 175.510 0.114 0.000 1.029 206 N CA 1.330 54.443 53.050 0.104 0.000 0.848 206 N CB 0.039 38.588 38.487 0.104 0.000 1.007 206 N HN 0.176 nan 8.380 nan 0.000 0.423 207 L N 0.946 122.231 121.223 0.104 0.000 2.046 207 L HA -0.055 4.285 4.340 -0.001 0.000 0.208 207 L C 2.491 179.457 176.870 0.160 0.000 1.077 207 L CA 1.055 55.956 54.840 0.102 0.000 0.747 207 L CB -1.005 41.071 42.059 0.027 0.000 0.896 207 L HN 0.284 nan 8.230 nan 0.000 0.432 208 M N -0.462 119.211 119.600 0.122 0.000 2.108 208 M HA -0.261 4.219 4.480 -0.001 0.000 0.261 208 M C 2.203 178.654 176.300 0.251 0.000 1.066 208 M CA 1.751 57.175 55.300 0.206 0.000 1.107 208 M CB -0.336 32.387 32.600 0.205 0.000 1.356 208 M HN 0.027 nan 8.290 nan 0.000 0.406 209 K N 0.186 120.685 120.400 0.165 0.000 2.057 209 K HA -0.094 4.226 4.320 -0.001 0.000 0.207 209 K C 1.667 178.326 176.600 0.098 0.000 1.049 209 K CA 1.914 58.275 56.287 0.124 0.000 0.931 209 K CB -0.647 31.907 32.500 0.090 0.000 0.714 209 K HN 0.175 nan 8.250 nan 0.000 0.440 210 T N 0.092 114.691 114.554 0.076 0.000 2.759 210 T HA -0.098 4.252 4.350 -0.001 0.000 0.269 210 T C 0.861 175.437 174.700 -0.207 0.000 1.042 210 T CA 1.409 63.472 62.100 -0.063 0.000 1.140 210 T CB -0.316 68.463 68.868 -0.149 0.000 0.864 210 T HN 0.175 nan 8.240 nan 0.000 0.455 211 F N 0.689 120.636 119.950 -0.005 0.000 2.693 211 F HA 0.385 4.912 4.527 -0.001 0.000 0.303 211 F C 1.700 177.619 175.800 0.199 0.000 1.143 211 F CA -0.113 57.923 58.000 0.061 0.000 1.389 211 F CB -0.146 38.827 39.000 -0.046 0.000 1.060 211 F HN 0.266 nan 8.300 nan 0.000 0.535 212 G N 0.302 109.226 108.800 0.208 0.000 2.132 212 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.234 212 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.234 212 G C -0.391 174.585 174.900 0.127 0.000 0.989 212 G CA 0.009 45.198 45.100 0.148 0.000 0.676 212 G HN 0.174 nan 8.290 nan 0.000 0.522 213 V N 0.239 120.257 119.914 0.173 0.000 2.638 213 V HA 0.681 4.801 4.120 -0.001 0.000 0.306 213 V C -0.172 175.985 176.094 0.104 0.000 1.052 213 V CA -0.875 61.484 62.300 0.099 0.000 0.885 213 V CB 1.966 33.823 31.823 0.055 0.000 0.999 213 V HN 0.367 nan 8.190 nan 0.000 0.424 214 E N 3.650 123.887 120.200 0.061 0.000 2.312 214 E HA 0.761 5.110 4.350 -0.001 0.000 0.267 214 E C -1.312 175.318 176.600 0.051 0.000 0.894 214 E CA -0.761 55.674 56.400 0.059 0.000 0.773 214 E CB 3.079 32.803 29.700 0.040 0.000 1.241 214 E HN 0.617 nan 8.360 nan 0.000 0.432 215 I N -2.625 117.982 120.570 0.062 0.000 3.322 215 I HA 0.454 4.623 4.170 -0.001 0.000 0.313 215 I C -0.539 175.604 176.117 0.043 0.000 1.129 215 I CA -1.001 60.340 61.300 0.069 0.000 0.963 215 I CB 1.488 39.561 38.000 0.121 0.000 1.273 215 I HN 0.362 nan 8.210 nan 0.000 0.473 216 E N 1.974 122.192 120.200 0.030 0.000 2.081 216 E HA 0.242 4.592 4.350 -0.001 0.000 0.276 216 E C -1.153 175.378 176.600 -0.115 0.000 0.950 216 E CA -0.467 55.907 56.400 -0.043 0.000 0.776 216 E CB 0.597 30.267 29.700 -0.050 0.000 1.094 216 E HN 0.595 nan 8.360 nan 0.000 0.402 217 N N 4.382 122.949 118.700 -0.221 0.000 2.462 217 N HA 0.044 4.784 4.740 -0.001 0.000 0.242 217 N C -1.192 173.969 175.510 -0.582 0.000 1.010 217 N CA -0.152 52.587 53.050 -0.519 0.000 0.939 217 N CB 0.876 39.085 38.487 -0.463 0.000 1.127 217 N HN 0.463 nan 8.380 nan 0.000 0.509 218 Q N 2.811 122.242 119.800 -0.615 0.000 2.566 218 Q HA 0.145 4.484 4.340 -0.001 0.000 0.221 218 Q C -0.602 175.165 176.000 -0.387 0.000 1.195 218 Q CA -0.399 55.124 55.803 -0.467 0.000 0.967 218 Q CB -0.136 28.448 28.738 -0.256 0.000 1.337 218 Q HN 0.694 nan 8.270 nan 0.000 0.553 219 H N 0.067 118.976 119.070 -0.269 0.000 2.690 219 H HA -0.263 4.292 4.556 -0.001 0.000 0.309 219 H C -0.819 174.526 175.328 0.029 0.000 1.138 219 H CA 0.749 56.745 56.048 -0.088 0.000 1.142 219 H CB -2.109 27.644 29.762 -0.014 0.000 1.410 219 H HN 0.772 nan 8.280 nan 0.000 0.409 220 Y N -2.974 117.211 120.300 -0.190 0.000 4.324 220 Y HA -0.380 4.169 4.550 -0.001 0.000 0.224 220 Y C 1.592 177.496 175.900 0.006 0.000 1.113 220 Y CA 1.274 59.317 58.100 -0.095 0.000 1.887 220 Y CB -1.291 37.253 38.460 0.141 0.000 1.602 220 Y HN 0.521 nan 8.280 nan 0.000 0.654 221 Q N -0.259 119.538 119.800 -0.004 0.000 2.378 221 Q HA 0.192 4.531 4.340 -0.001 0.000 0.229 221 Q C 0.479 176.513 176.000 0.056 0.000 0.882 221 Q CA 0.807 56.661 55.803 0.085 0.000 0.936 221 Q CB 1.052 29.835 28.738 0.075 0.000 1.092 221 Q HN 0.715 nan 8.270 nan 0.000 0.535 222 Q N -0.594 119.115 119.800 -0.151 0.000 2.352 222 Q HA 0.411 4.751 4.340 -0.001 0.000 0.270 222 Q C -1.791 174.031 176.000 -0.297 0.000 1.006 222 Q CA -0.287 55.486 55.803 -0.050 0.000 0.880 222 Q CB 1.392 30.120 28.738 -0.015 0.000 1.392 222 Q HN -0.101 nan 8.270 nan 0.000 0.401 223 F N 2.180 122.140 119.950 0.016 0.000 2.477 223 F HA 0.500 5.027 4.527 -0.000 0.000 0.335 223 F C -0.431 175.376 175.800 0.011 0.000 1.130 223 F CA -0.861 57.139 58.000 -0.000 0.000 0.948 223 F CB 1.928 40.936 39.000 0.013 0.000 1.154 223 F HN 0.234 nan 8.300 nan 0.000 0.439 224 V N 4.742 124.730 119.914 0.124 0.000 2.383 224 V HA 0.527 4.646 4.120 -0.001 0.000 0.275 224 V C -0.317 175.831 176.094 0.089 0.000 1.036 224 V CA -0.667 61.682 62.300 0.082 0.000 0.889 224 V CB 1.385 33.223 31.823 0.026 0.000 0.985 224 V HN 0.526 nan 8.190 nan 0.000 0.459 225 V N 5.318 125.285 119.914 0.088 0.000 2.540 225 V HA 0.447 4.567 4.120 -0.001 0.000 0.302 225 V C -0.068 176.055 176.094 0.047 0.000 1.035 225 V CA -1.155 61.189 62.300 0.074 0.000 0.873 225 V CB 1.955 33.834 31.823 0.093 0.000 0.992 225 V HN 0.794 nan 8.190 nan 0.000 0.428 226 K N 2.753 123.170 120.400 0.028 0.000 2.201 226 K HA 0.582 4.901 4.320 -0.001 0.000 0.278 226 K C 0.582 177.188 176.600 0.009 0.000 1.027 226 K CA -0.143 56.152 56.287 0.013 0.000 0.909 226 K CB 1.570 34.072 32.500 0.002 0.000 1.062 226 K HN 0.907 nan 8.250 nan 0.000 0.465 227 G N 0.008 108.814 108.800 0.010 0.000 2.588 227 G HA2 0.411 4.370 3.960 -0.001 0.000 0.281 227 G HA3 0.411 4.370 3.960 -0.001 0.000 0.281 227 G C 0.603 175.500 174.900 -0.004 0.000 1.236 227 G CA -0.175 44.931 45.100 0.011 0.000 0.969 227 G HN 0.752 nan 8.290 nan 0.000 0.504 228 G N -1.695 107.104 108.800 -0.002 0.000 2.153 228 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.252 228 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.252 228 G C 0.400 175.285 174.900 -0.026 0.000 0.994 228 G CA 0.836 45.932 45.100 -0.006 0.000 0.698 228 G HN 0.771 nan 8.290 nan 0.000 0.521 229 Q N -0.469 119.298 119.800 -0.055 0.000 2.185 229 Q HA 0.724 5.064 4.340 -0.001 0.000 0.225 229 Q C -0.150 175.783 176.000 -0.111 0.000 0.983 229 Q CA -0.192 55.553 55.803 -0.096 0.000 0.950 229 Q CB 1.323 29.971 28.738 -0.150 0.000 1.176 229 Q HN 0.245 nan 8.270 nan 0.000 0.510 230 S N -0.354 115.272 115.700 -0.124 0.000 2.540 230 S HA 0.433 4.902 4.470 -0.001 0.000 0.275 230 S C -1.576 172.994 174.600 -0.050 0.000 1.123 230 S CA -0.683 57.495 58.200 -0.037 0.000 0.907 230 S CB 0.646 63.870 63.200 0.040 0.000 1.081 230 S HN 0.323 nan 8.310 nan 0.000 0.476 231 Y N 1.845 122.249 120.300 0.174 0.000 2.301 231 Y HA 0.459 5.009 4.550 -0.000 0.000 0.325 231 Y C 0.788 176.835 175.900 0.245 0.000 1.203 231 Y CA -0.211 57.999 58.100 0.184 0.000 1.255 231 Y CB 0.726 39.270 38.460 0.139 0.000 1.232 231 Y HN 0.388 nan 8.280 nan 0.000 0.501 232 Q N 1.040 121.079 119.800 0.398 0.000 2.356 232 Q HA 0.250 4.590 4.340 -0.001 0.000 0.270 232 Q C -0.490 175.633 176.000 0.205 0.000 1.058 232 Q CA -0.825 55.135 55.803 0.262 0.000 0.802 232 Q CB 2.302 31.120 28.738 0.135 0.000 1.303 232 Q HN 0.699 nan 8.270 nan 0.000 0.444 233 S N 3.058 118.859 115.700 0.167 0.000 2.552 233 S HA 0.124 4.593 4.470 -0.001 0.000 0.289 233 S C -1.385 173.157 174.600 -0.098 0.000 1.304 233 S CA -0.593 57.643 58.200 0.060 0.000 1.063 233 S CB 0.359 63.614 63.200 0.092 0.000 0.848 233 S HN 0.417 nan 8.310 nan 0.000 0.499 234 P HA 0.270 nan 4.420 nan 0.000 0.261 234 P C 1.014 178.259 177.300 -0.093 0.000 1.268 234 P CA 0.640 63.597 63.100 -0.237 0.000 0.833 234 P CB -0.348 31.093 31.700 -0.433 0.000 1.231 235 G N 0.906 109.677 108.800 -0.047 0.000 2.742 235 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.255 235 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.255 235 G C -0.071 174.845 174.900 0.027 0.000 1.322 235 G CA 0.161 45.262 45.100 0.003 0.000 0.967 235 G HN 0.524 nan 8.290 nan 0.000 0.556 236 T N -1.677 112.899 114.554 0.037 0.000 2.909 236 T HA 0.609 4.959 4.350 -0.001 0.000 0.286 236 T C -0.762 174.003 174.700 0.108 0.000 1.002 236 T CA 0.228 62.365 62.100 0.061 0.000 1.074 236 T CB 2.284 71.171 68.868 0.033 0.000 0.984 236 T HN 1.586 nan 8.240 nan 0.000 0.495 237 Y N 2.245 122.532 120.300 -0.022 0.000 2.396 237 Y HA 0.549 5.098 4.550 -0.000 0.000 0.332 237 Y C -1.586 174.315 175.900 0.003 0.000 1.034 237 Y CA -1.752 56.334 58.100 -0.025 0.000 1.057 237 Y CB 1.597 40.039 38.460 -0.030 0.000 1.220 237 Y HN 0.851 nan 8.280 nan 0.000 0.440 238 L N 7.315 128.175 121.223 -0.605 0.000 2.260 238 L HA 0.576 4.916 4.340 -0.001 0.000 0.289 238 L C -1.197 175.325 176.870 -0.579 0.000 1.057 238 L CA -0.370 54.213 54.840 -0.428 0.000 0.811 238 L CB 0.768 42.661 42.059 -0.277 0.000 1.184 238 L HN 0.500 nan 8.230 nan 0.000 0.429 239 V N 5.548 125.317 119.914 -0.241 0.000 2.508 239 V HA 0.147 4.267 4.120 -0.001 0.000 0.281 239 V C 0.676 176.724 176.094 -0.078 0.000 1.041 239 V CA -0.522 61.729 62.300 -0.083 0.000 1.016 239 V CB 0.626 32.478 31.823 0.047 0.000 0.984 239 V HN 0.766 nan 8.190 nan 0.000 0.478 240 E N 2.696 122.869 120.200 -0.045 0.000 2.418 240 E HA 0.240 4.590 4.350 -0.001 0.000 0.261 240 E C 0.738 177.331 176.600 -0.013 0.000 1.070 240 E CA 0.225 56.609 56.400 -0.026 0.000 0.931 240 E CB 0.629 30.332 29.700 0.005 0.000 0.954 240 E HN 0.871 nan 8.360 nan 0.000 0.439 241 G N 1.330 110.123 108.800 -0.012 0.000 2.636 241 G HA2 -0.065 3.895 3.960 -0.001 0.000 0.246 241 G HA3 -0.065 3.895 3.960 -0.001 0.000 0.246 241 G C -0.318 174.574 174.900 -0.014 0.000 1.216 241 G CA -0.434 44.655 45.100 -0.018 0.000 0.854 241 G HN 0.495 nan 8.290 nan 0.000 0.572 242 D N 0.847 121.225 120.400 -0.038 0.000 2.336 242 D HA 0.305 4.945 4.640 -0.001 0.000 0.249 242 D C 1.275 177.564 176.300 -0.019 0.000 1.213 242 D CA 0.053 54.035 54.000 -0.031 0.000 0.870 242 D CB 1.373 42.133 40.800 -0.067 0.000 1.076 242 D HN 0.266 nan 8.370 nan 0.000 0.483 243 A N 3.134 125.946 122.820 -0.013 0.000 2.015 243 A HA -0.100 4.220 4.320 -0.001 0.000 0.219 243 A C 2.186 179.705 177.584 -0.107 0.000 1.163 243 A CA 0.938 52.958 52.037 -0.028 0.000 0.646 243 A CB 0.077 19.076 19.000 -0.002 0.000 0.806 243 A HN 0.545 nan 8.150 nan 0.000 0.448 244 S N 0.084 115.723 115.700 -0.102 0.000 2.371 244 S HA -0.090 4.379 4.470 -0.001 0.000 0.224 244 S C 2.215 176.655 174.600 -0.266 0.000 1.029 244 S CA 1.368 59.450 58.200 -0.197 0.000 0.978 244 S CB -0.247 62.912 63.200 -0.069 0.000 0.833 244 S HN 0.618 nan 8.310 nan 0.000 0.466 245 S N 1.848 117.517 115.700 -0.051 0.000 2.399 245 S HA 0.005 4.475 4.470 -0.001 0.000 0.231 245 S C 2.173 176.818 174.600 0.075 0.000 1.022 245 S CA 0.861 59.150 58.200 0.148 0.000 0.983 245 S CB -0.406 62.831 63.200 0.061 0.000 0.803 245 S HN 0.594 nan 8.310 nan 0.000 0.480 246 A N 1.839 124.656 122.820 -0.006 0.000 2.015 246 A HA -0.084 4.236 4.320 -0.001 0.000 0.219 246 A C 2.313 179.800 177.584 -0.162 0.000 1.163 246 A CA 1.708 53.787 52.037 0.070 0.000 0.646 246 A CB -0.907 18.127 19.000 0.057 0.000 0.806 246 A HN 0.618 nan 8.150 nan 0.000 0.448 247 S N -0.661 114.701 115.700 -0.564 0.000 2.387 247 S HA -0.270 4.200 4.470 -0.001 0.000 0.230 247 S C 1.828 175.971 174.600 -0.762 0.000 1.035 247 S CA 1.705 59.283 58.200 -1.036 0.000 1.014 247 S CB -0.936 61.167 63.200 -1.828 0.000 0.836 247 S HN 0.578 nan 8.310 nan 0.000 0.466 248 Y N 1.214 121.249 120.300 -0.443 0.000 2.181 248 Y HA 0.058 4.608 4.550 -0.000 0.000 0.288 248 Y C 2.167 177.911 175.900 -0.260 0.000 1.146 248 Y CA 0.863 58.720 58.100 -0.406 0.000 1.164 248 Y CB -1.020 37.108 38.460 -0.554 0.000 0.982 248 Y HN 0.275 nan 8.280 nan 0.000 0.515 249 F N -1.001 119.059 119.950 0.184 0.000 2.234 249 F HA -0.049 4.478 4.527 -0.000 0.000 0.296 249 F C 2.088 177.933 175.800 0.074 0.000 1.089 249 F CA 0.601 58.670 58.000 0.115 0.000 1.343 249 F CB -1.165 37.897 39.000 0.103 0.000 1.040 249 F HN -0.032 nan 8.300 nan 0.000 0.498 250 L N -0.270 121.088 121.223 0.226 0.000 2.056 250 L HA -0.142 4.198 4.340 -0.001 0.000 0.207 250 L C 2.720 179.692 176.870 0.168 0.000 1.078 250 L CA 1.136 56.083 54.840 0.178 0.000 0.749 250 L CB -1.010 41.172 42.059 0.206 0.000 0.901 250 L HN 0.148 nan 8.230 nan 0.000 0.433 251 A N 0.131 123.089 122.820 0.230 0.000 1.902 251 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 251 A C 2.553 180.180 177.584 0.072 0.000 1.181 251 A CA 1.640 53.787 52.037 0.183 0.000 0.623 251 A CB -0.686 18.463 19.000 0.248 0.000 0.818 251 A HN 0.392 nan 8.150 nan 0.000 0.443 252 A N -0.057 122.813 122.820 0.083 0.000 1.908 252 A HA 0.078 4.398 4.320 -0.001 0.000 0.218 252 A C 2.489 180.071 177.584 -0.004 0.000 1.181 252 A CA 2.303 54.361 52.037 0.035 0.000 0.627 252 A CB -0.983 18.081 19.000 0.107 0.000 0.818 252 A HN 1.085 nan 8.150 nan 0.000 0.445 253 A N -0.411 122.427 122.820 0.030 0.000 1.930 253 A HA 0.247 4.566 4.320 -0.001 0.000 0.217 253 A C 2.461 180.031 177.584 -0.025 0.000 1.175 253 A CA 1.790 53.827 52.037 0.001 0.000 0.627 253 A CB -0.912 18.097 19.000 0.015 0.000 0.815 253 A HN 1.082 nan 8.150 nan 0.000 0.443 254 A N -0.307 122.502 122.820 -0.020 0.000 2.019 254 A HA -0.029 4.291 4.320 -0.001 0.000 0.219 254 A C 2.039 179.587 177.584 -0.060 0.000 1.164 254 A CA 1.535 53.550 52.037 -0.036 0.000 0.644 254 A CB -0.489 18.490 19.000 -0.035 0.000 0.805 254 A HN 0.513 nan 8.150 nan 0.000 0.449 255 I N -2.390 118.115 120.570 -0.108 0.000 2.429 255 I HA 0.024 4.194 4.170 -0.001 0.000 0.247 255 I C 1.746 177.740 176.117 -0.207 0.000 1.099 255 I CA 1.207 62.373 61.300 -0.224 0.000 1.422 255 I CB 0.218 37.928 38.000 -0.483 0.000 1.112 255 I HN 0.062 nan 8.210 nan 0.000 0.430 256 K N 0.619 120.924 120.400 -0.158 0.000 2.619 256 K HA 0.305 4.625 4.320 -0.001 0.000 0.201 256 K C 0.133 176.697 176.600 -0.059 0.000 1.090 256 K CA -0.132 56.087 56.287 -0.113 0.000 1.063 256 K CB 0.716 33.136 32.500 -0.132 0.000 0.810 256 K HN 0.156 nan 8.250 nan 0.000 0.506 257 G N -0.647 108.126 108.800 -0.046 0.000 2.588 257 G HA2 0.532 4.492 3.960 -0.001 0.000 0.281 257 G HA3 0.532 4.492 3.960 -0.001 0.000 0.281 257 G C 0.113 174.998 174.900 -0.025 0.000 1.236 257 G CA -0.015 45.067 45.100 -0.029 0.000 0.969 257 G HN 0.424 nan 8.290 nan 0.000 0.504 258 G N -2.028 106.759 108.800 -0.021 0.000 2.829 258 G HA2 0.205 4.164 3.960 -0.001 0.000 0.628 258 G HA3 0.205 4.164 3.960 -0.001 0.000 0.628 258 G C -0.308 174.580 174.900 -0.022 0.000 1.412 258 G CA -0.017 45.071 45.100 -0.021 0.000 0.864 258 G HN 1.222 nan 8.290 nan 0.000 0.544 259 T N 0.048 114.587 114.554 -0.025 0.000 2.841 259 T HA 0.597 4.947 4.350 -0.001 0.000 0.285 259 T C -0.219 174.464 174.700 -0.028 0.000 0.991 259 T CA -0.384 61.700 62.100 -0.028 0.000 0.966 259 T CB 1.951 70.797 68.868 -0.037 0.000 0.962 259 T HN 1.043 nan 8.240 nan 0.000 0.438 260 V N 3.851 123.756 119.914 -0.016 0.000 2.487 260 V HA 0.529 4.649 4.120 -0.001 0.000 0.298 260 V C -0.053 176.035 176.094 -0.010 0.000 1.028 260 V CA -0.867 61.428 62.300 -0.008 0.000 0.860 260 V CB 1.789 33.636 31.823 0.039 0.000 0.991 260 V HN 0.726 nan 8.190 nan 0.000 0.427 261 K N 4.433 124.812 120.400 -0.035 0.000 2.244 261 K HA 0.750 5.070 4.320 -0.001 0.000 0.260 261 K C -0.928 175.670 176.600 -0.003 0.000 0.951 261 K CA -0.530 55.739 56.287 -0.030 0.000 0.826 261 K CB 1.954 34.382 32.500 -0.119 0.000 1.108 261 K HN 0.595 nan 8.250 nan 0.000 0.433 262 V N 0.630 120.576 119.914 0.054 0.000 2.459 262 V HA 0.582 4.701 4.120 -0.001 0.000 0.295 262 V C -0.199 175.949 176.094 0.090 0.000 1.029 262 V CA -0.629 61.709 62.300 0.063 0.000 0.874 262 V CB 1.040 32.930 31.823 0.112 0.000 0.985 262 V HN 0.892 nan 8.190 nan 0.000 0.438 263 T N 0.562 115.154 114.554 0.062 0.000 2.925 263 T HA 0.812 5.161 4.350 -0.001 0.000 0.285 263 T C 0.915 175.647 174.700 0.053 0.000 1.021 263 T CA 0.145 62.295 62.100 0.082 0.000 1.042 263 T CB 1.363 70.267 68.868 0.059 0.000 1.037 263 T HN 2.413 nan 8.240 nan 0.000 0.481 264 G N 1.233 110.065 108.800 0.053 0.000 2.231 264 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.206 264 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.206 264 G C -0.019 174.897 174.900 0.026 0.000 0.996 264 G CA -0.066 45.048 45.100 0.025 0.000 0.645 264 G HN 1.474 nan 8.290 nan 0.000 0.498 265 I N -2.289 118.309 120.570 0.046 0.000 2.865 265 I HA 0.951 5.121 4.170 -0.001 0.000 0.302 265 I C 0.286 176.443 176.117 0.067 0.000 1.140 265 I CA -0.722 60.610 61.300 0.053 0.000 1.021 265 I CB 2.037 40.073 38.000 0.060 0.000 1.233 265 I HN 0.611 nan 8.210 nan 0.000 0.427 266 G N 3.274 112.130 108.800 0.094 0.000 2.731 266 G HA2 0.304 4.264 3.960 -0.001 0.000 0.309 266 G HA3 0.304 4.264 3.960 -0.001 0.000 0.309 266 G C 0.071 175.108 174.900 0.227 0.000 1.273 266 G CA -0.454 44.719 45.100 0.122 0.000 0.798 266 G HN 0.896 nan 8.290 nan 0.000 0.509 267 R N -0.438 120.170 120.500 0.180 0.000 2.241 267 R HA 0.013 4.353 4.340 -0.001 0.000 0.224 267 R C 0.725 176.979 176.300 -0.077 0.000 1.101 267 R CA 1.532 57.613 56.100 -0.031 0.000 0.995 267 R CB -0.168 30.024 30.300 -0.180 0.000 0.870 267 R HN 0.314 nan 8.270 nan 0.000 0.463 268 N N 1.027 119.715 118.700 -0.020 0.000 2.336 268 N HA -0.038 4.702 4.740 -0.001 0.000 0.189 268 N C 0.072 175.584 175.510 0.003 0.000 1.113 268 N CA 0.258 53.294 53.050 -0.023 0.000 0.858 268 N CB 0.582 39.058 38.487 -0.018 0.000 0.970 268 N HN 0.168 nan 8.380 nan 0.000 0.471 269 S N 1.382 117.100 115.700 0.030 0.000 2.563 269 S HA -0.008 4.462 4.470 -0.001 0.000 0.284 269 S C 1.578 176.194 174.600 0.027 0.000 1.331 269 S CA -0.387 57.836 58.200 0.038 0.000 1.047 269 S CB 0.509 63.748 63.200 0.066 0.000 0.859 269 S HN 0.299 nan 8.310 nan 0.000 0.514 270 M N 2.468 122.086 119.600 0.029 0.000 2.558 270 M HA 0.187 4.667 4.480 -0.001 0.000 0.255 270 M C 0.385 176.684 176.300 -0.002 0.000 1.113 270 M CA 0.452 55.768 55.300 0.026 0.000 1.097 270 M CB -0.225 32.406 32.600 0.051 0.000 1.426 270 M HN 0.560 nan 8.290 nan 0.000 0.488 271 Q N 1.526 121.320 119.800 -0.010 0.000 2.304 271 Q HA 0.269 4.608 4.340 -0.001 0.000 0.260 271 Q C 1.222 177.174 176.000 -0.080 0.000 0.965 271 Q CA 0.026 55.788 55.803 -0.068 0.000 0.898 271 Q CB 1.430 30.143 28.738 -0.041 0.000 1.196 271 Q HN 0.531 nan 8.270 nan 0.000 0.402 272 G N 2.599 111.286 108.800 -0.188 0.000 2.471 272 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.219 272 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.219 272 G C 0.558 175.433 174.900 -0.041 0.000 1.125 272 G CA 0.340 45.370 45.100 -0.117 0.000 0.775 272 G HN 0.580 nan 8.290 nan 0.000 0.548 273 D N 0.511 120.868 120.400 -0.071 0.000 2.378 273 D HA -0.073 4.566 4.640 -0.001 0.000 0.222 273 D C 2.573 178.932 176.300 0.097 0.000 0.980 273 D CA 0.251 54.252 54.000 0.002 0.000 0.907 273 D CB -0.140 40.628 40.800 -0.055 0.000 0.899 273 D HN 0.628 nan 8.370 nan 0.000 0.527 274 I N -1.983 118.662 120.570 0.124 0.000 2.614 274 I HA -0.106 4.063 4.170 -0.001 0.000 0.258 274 I C 1.575 177.891 176.117 0.332 0.000 1.189 274 I CA 0.724 62.166 61.300 0.238 0.000 1.462 274 I CB -0.139 38.054 38.000 0.322 0.000 1.092 274 I HN -0.196 nan 8.210 nan 0.000 0.442 275 R N 0.728 121.381 120.500 0.254 0.000 2.328 275 R HA -0.086 4.253 4.340 -0.001 0.000 0.207 275 R C 1.893 178.333 176.300 0.233 0.000 1.056 275 R CA 0.861 57.116 56.100 0.259 0.000 1.016 275 R CB -0.910 29.538 30.300 0.247 0.000 0.872 275 R HN 0.495 nan 8.270 nan 0.000 0.471 276 F N 1.733 121.720 119.950 0.062 0.000 2.171 276 F HA -0.167 4.360 4.527 -0.001 0.000 0.300 276 F C 2.190 178.002 175.800 0.019 0.000 1.090 276 F CA 1.190 59.193 58.000 0.005 0.000 1.293 276 F CB -0.180 38.785 39.000 -0.058 0.000 1.013 276 F HN 0.019 nan 8.300 nan 0.000 0.486 277 A N 0.144 123.004 122.820 0.067 0.000 1.940 277 A HA -0.215 4.104 4.320 -0.001 0.000 0.219 277 A C 2.031 179.588 177.584 -0.044 0.000 1.176 277 A CA 1.996 53.984 52.037 -0.082 0.000 0.631 277 A CB -1.013 17.873 19.000 -0.190 0.000 0.814 277 A HN 0.514 nan 8.150 nan 0.000 0.446 278 D N -0.213 120.251 120.400 0.106 0.000 2.178 278 D HA -0.092 4.548 4.640 -0.001 0.000 0.201 278 D C 1.997 178.289 176.300 -0.014 0.000 0.980 278 D CA 1.448 55.509 54.000 0.102 0.000 0.842 278 D CB -0.158 40.733 40.800 0.151 0.000 0.948 278 D HN 0.301 nan 8.370 nan 0.000 0.472 279 V N 1.526 121.378 119.914 -0.103 0.000 2.358 279 V HA -0.191 3.929 4.120 -0.001 0.000 0.246 279 V C 2.668 178.630 176.094 -0.221 0.000 1.047 279 V CA 0.961 63.168 62.300 -0.154 0.000 1.035 279 V CB -0.438 31.255 31.823 -0.216 0.000 0.658 279 V HN 0.179 nan 8.190 nan 0.000 0.452 280 L N 0.005 121.013 121.223 -0.358 0.000 2.083 280 L HA -0.212 4.127 4.340 -0.001 0.000 0.209 280 L C 2.595 179.386 176.870 -0.133 0.000 1.083 280 L CA 1.995 56.669 54.840 -0.276 0.000 0.752 280 L CB -0.554 41.315 42.059 -0.316 0.000 0.899 280 L HN 0.453 nan 8.230 nan 0.000 0.433 281 E N 0.724 120.869 120.200 -0.092 0.000 2.106 281 E HA -0.227 4.123 4.350 -0.001 0.000 0.192 281 E C 2.086 178.672 176.600 -0.023 0.000 0.984 281 E CA 1.090 57.471 56.400 -0.032 0.000 0.806 281 E CB 0.159 29.871 29.700 0.020 0.000 0.750 281 E HN 0.387 nan 8.360 nan 0.000 0.458 282 K N -0.245 120.137 120.400 -0.030 0.000 2.211 282 K HA -0.072 4.248 4.320 -0.001 0.000 0.203 282 K C 1.998 178.584 176.600 -0.024 0.000 1.050 282 K CA 1.254 57.530 56.287 -0.019 0.000 0.945 282 K CB -0.017 32.473 32.500 -0.016 0.000 0.732 282 K HN 0.278 nan 8.250 nan 0.000 0.451 283 M N -1.059 118.516 119.600 -0.041 0.000 2.506 283 M HA 0.031 4.511 4.480 -0.001 0.000 0.260 283 M C 0.996 177.285 176.300 -0.019 0.000 1.104 283 M CA 0.969 56.251 55.300 -0.030 0.000 1.112 283 M CB 0.752 33.325 32.600 -0.044 0.000 1.401 283 M HN 0.439 nan 8.290 nan 0.000 0.473 284 G N -0.113 108.674 108.800 -0.022 0.000 2.273 284 G HA2 -0.033 3.926 3.960 -0.001 0.000 0.162 284 G HA3 -0.033 3.926 3.960 -0.001 0.000 0.162 284 G C 0.066 174.956 174.900 -0.017 0.000 1.006 284 G CA -0.211 44.881 45.100 -0.013 0.000 0.704 284 G HN 0.584 nan 8.290 nan 0.000 0.487 285 A N 0.028 122.830 122.820 -0.031 0.000 2.257 285 A HA 0.812 5.131 4.320 -0.001 0.000 0.289 285 A C 0.422 177.990 177.584 -0.026 0.000 1.095 285 A CA 0.593 52.610 52.037 -0.033 0.000 0.836 285 A CB 0.667 19.636 19.000 -0.053 0.000 1.111 285 A HN 0.595 nan 8.150 nan 0.000 0.497 286 T N 1.919 116.459 114.554 -0.023 0.000 2.795 286 T HA 0.522 4.872 4.350 -0.001 0.000 0.282 286 T C -0.370 174.310 174.700 -0.033 0.000 0.980 286 T CA -0.055 62.037 62.100 -0.013 0.000 1.012 286 T CB 0.369 69.235 68.868 -0.004 0.000 0.936 286 T HN 0.360 nan 8.240 nan 0.000 0.457 287 I N 2.271 122.821 120.570 -0.033 0.000 2.474 287 I HA 0.424 4.594 4.170 -0.001 0.000 0.294 287 I C -0.243 175.827 176.117 -0.079 0.000 1.005 287 I CA -0.748 60.482 61.300 -0.117 0.000 1.113 287 I CB 1.600 39.491 38.000 -0.182 0.000 1.289 287 I HN 0.652 nan 8.210 nan 0.000 0.436 288 C N 5.108 124.333 119.300 -0.125 0.000 2.408 288 C HA 0.542 5.002 4.460 -0.001 0.000 0.321 288 C C -0.608 174.345 174.990 -0.062 0.000 1.245 288 C CA -0.720 58.319 59.018 0.034 0.000 1.523 288 C CB 0.797 28.631 27.740 0.157 0.000 2.178 288 C HN 0.715 nan 8.230 nan 0.000 0.488 289 W N 1.886 123.181 121.300 -0.008 0.000 2.520 289 W HA 0.625 5.285 4.660 -0.000 0.000 0.323 289 W C 0.481 176.724 176.519 -0.460 0.000 1.062 289 W CA 0.065 57.296 57.345 -0.190 0.000 1.215 289 W CB 1.533 30.921 29.460 -0.120 0.000 1.340 289 W HN 0.957 nan 8.180 nan 0.000 0.516 290 G N 0.779 109.178 108.800 -0.669 0.000 3.015 290 G HA2 0.204 4.164 3.960 -0.001 0.000 0.281 290 G HA3 0.204 4.164 3.960 -0.001 0.000 0.281 290 G C -0.677 174.008 174.900 -0.358 0.000 1.386 290 G CA -0.480 44.094 45.100 -0.876 0.000 0.959 290 G HN 0.410 nan 8.290 nan 0.000 0.522 291 D N -1.586 118.700 120.400 -0.190 0.000 2.149 291 D HA -0.005 4.635 4.640 -0.001 0.000 0.201 291 D C 0.706 176.980 176.300 -0.044 0.000 0.972 291 D CA 1.068 55.026 54.000 -0.070 0.000 0.835 291 D CB 0.416 41.204 40.800 -0.020 0.000 0.966 291 D HN 0.279 nan 8.370 nan 0.000 0.476 292 D N -1.480 118.905 120.400 -0.025 0.000 2.650 292 D HA 0.117 4.756 4.640 -0.001 0.000 0.265 292 D C -1.294 175.084 176.300 0.130 0.000 1.339 292 D CA -0.430 53.599 54.000 0.048 0.000 0.816 292 D CB 0.159 41.002 40.800 0.072 0.000 1.091 292 D HN 0.238 nan 8.370 nan 0.000 0.483 293 Y N -1.709 118.620 120.300 0.049 0.000 2.624 293 Y HA 0.594 5.144 4.550 -0.000 0.000 0.334 293 Y C -1.856 174.047 175.900 0.005 0.000 1.155 293 Y CA -1.499 56.612 58.100 0.019 0.000 1.046 293 Y CB 0.868 39.329 38.460 0.002 0.000 1.316 293 Y HN -0.213 nan 8.280 nan 0.000 0.457 294 I N 2.930 123.592 120.570 0.153 0.000 2.619 294 I HA 0.635 4.804 4.170 -0.001 0.000 0.292 294 I C -0.838 175.311 176.117 0.054 0.000 1.100 294 I CA -0.821 60.424 61.300 -0.092 0.000 1.043 294 I CB 2.509 40.306 38.000 -0.338 0.000 1.239 294 I HN 0.842 nan 8.210 nan 0.000 0.420 295 S N 4.248 119.956 115.700 0.012 0.000 2.599 295 S HA 0.721 5.191 4.470 -0.001 0.000 0.294 295 S C -1.067 173.488 174.600 -0.074 0.000 1.094 295 S CA -0.715 57.486 58.200 0.000 0.000 0.931 295 S CB 2.139 65.349 63.200 0.016 0.000 1.093 295 S HN 0.760 nan 8.310 nan 0.000 0.488 296 C N 2.169 121.442 119.300 -0.045 0.000 2.482 296 C HA 0.844 5.304 4.460 -0.001 0.000 0.317 296 C C -0.460 174.513 174.990 -0.029 0.000 1.197 296 C CA 0.100 59.088 59.018 -0.049 0.000 1.432 296 C CB 0.555 28.275 27.740 -0.033 0.000 2.062 296 C HN 1.003 nan 8.230 nan 0.000 0.471 297 T N 4.416 118.952 114.554 -0.030 0.000 2.841 297 T HA 0.437 4.786 4.350 -0.001 0.000 0.283 297 T C -0.419 174.268 174.700 -0.022 0.000 1.000 297 T CA -0.433 61.654 62.100 -0.023 0.000 0.977 297 T CB 1.206 70.063 68.868 -0.018 0.000 0.979 297 T HN 0.809 nan 8.240 nan 0.000 0.446 298 R N 1.780 122.267 120.500 -0.022 0.000 2.537 298 R HA 0.383 4.723 4.340 -0.001 0.000 0.281 298 R C 0.792 177.082 176.300 -0.016 0.000 0.988 298 R CA 0.797 56.883 56.100 -0.022 0.000 1.077 298 R CB -0.322 29.964 30.300 -0.024 0.000 0.932 298 R HN 0.846 nan 8.270 nan 0.000 0.409 299 G N 3.434 112.225 108.800 -0.014 0.000 2.710 299 G HA2 0.234 4.194 3.960 -0.001 0.000 0.198 299 G HA3 0.234 4.194 3.960 -0.001 0.000 0.198 299 G C -0.822 174.076 174.900 -0.004 0.000 1.797 299 G CA 0.157 45.253 45.100 -0.008 0.000 0.759 299 G HN 0.695 nan 8.290 nan 0.000 0.808 300 E N -1.241 118.958 120.200 -0.002 0.000 2.450 300 E HA 0.723 5.073 4.350 -0.001 0.000 0.272 300 E C -2.040 174.564 176.600 0.005 0.000 0.967 300 E CA -0.925 55.478 56.400 0.005 0.000 0.818 300 E CB 2.496 32.202 29.700 0.009 0.000 1.401 300 E HN 0.232 nan 8.360 nan 0.000 0.450 301 L N 1.826 123.060 121.223 0.019 0.000 2.504 301 L HA 0.428 4.768 4.340 -0.001 0.000 0.265 301 L C -1.717 175.171 176.870 0.030 0.000 0.975 301 L CA -0.380 54.475 54.840 0.024 0.000 0.864 301 L CB 1.378 43.464 42.059 0.046 0.000 1.212 301 L HN 0.508 nan 8.230 nan 0.000 0.416 302 N N 2.659 121.369 118.700 0.017 0.000 2.370 302 N HA 0.692 5.432 4.740 -0.001 0.000 0.303 302 N C -0.295 175.223 175.510 0.014 0.000 1.103 302 N CA -0.518 52.541 53.050 0.016 0.000 0.848 302 N CB 2.301 40.793 38.487 0.009 0.000 1.235 302 N HN 0.639 nan 8.380 nan 0.000 0.496 303 A N 1.662 124.492 122.820 0.016 0.000 2.466 303 A HA 0.460 4.780 4.320 -0.001 0.000 0.238 303 A C 0.488 178.076 177.584 0.007 0.000 1.074 303 A CA -0.048 51.998 52.037 0.015 0.000 0.774 303 A CB -0.122 18.887 19.000 0.014 0.000 1.015 303 A HN 0.722 nan 8.150 nan 0.000 0.498 304 I N -2.113 118.462 120.570 0.007 0.000 3.042 304 I HA 0.726 4.896 4.170 -0.001 0.000 0.310 304 I C -1.367 174.752 176.117 0.004 0.000 1.117 304 I CA -0.962 60.340 61.300 0.003 0.000 1.003 304 I CB 2.558 40.558 38.000 0.000 0.000 1.228 304 I HN 0.459 nan 8.210 nan 0.000 0.443 305 D N 4.260 124.659 120.400 -0.002 0.000 2.402 305 D HA 0.586 5.225 4.640 -0.001 0.000 0.252 305 D C -1.365 174.932 176.300 -0.005 0.000 1.294 305 D CA -0.101 53.893 54.000 -0.009 0.000 0.948 305 D CB 1.362 42.149 40.800 -0.022 0.000 1.202 305 D HN 0.661 nan 8.370 nan 0.000 0.561 306 M N 1.414 121.016 119.600 0.005 0.000 2.531 306 M HA 0.221 4.701 4.480 -0.001 0.000 0.286 306 M C -0.938 175.381 176.300 0.031 0.000 1.232 306 M CA -0.999 54.315 55.300 0.024 0.000 0.877 306 M CB 2.636 35.267 32.600 0.051 0.000 1.726 306 M HN 0.133 nan 8.290 nan 0.000 0.463 307 D N 2.710 123.140 120.400 0.050 0.000 2.317 307 D HA 0.198 4.837 4.640 -0.001 0.000 0.252 307 D C -0.200 176.191 176.300 0.153 0.000 1.174 307 D CA 0.087 54.125 54.000 0.064 0.000 0.866 307 D CB 0.966 41.796 40.800 0.050 0.000 1.127 307 D HN 0.466 nan 8.370 nan 0.000 0.467 308 M N 3.392 123.046 119.600 0.089 0.000 2.475 308 M HA 0.026 4.506 4.480 -0.001 0.000 0.283 308 M C 1.356 177.674 176.300 0.030 0.000 1.165 308 M CA -0.227 55.099 55.300 0.043 0.000 0.976 308 M CB -0.755 31.840 32.600 -0.008 0.000 1.428 308 M HN 0.477 nan 8.290 nan 0.000 0.495 309 N N 1.509 120.292 118.700 0.138 0.000 2.272 309 N HA -0.203 4.537 4.740 -0.001 0.000 0.185 309 N C 1.440 177.046 175.510 0.161 0.000 1.014 309 N CA 1.266 54.394 53.050 0.129 0.000 0.870 309 N CB 0.061 38.621 38.487 0.122 0.000 0.975 309 N HN 0.537 nan 8.380 nan 0.000 0.433 310 H N 0.095 119.205 119.070 0.066 0.000 2.547 310 H HA 0.039 4.595 4.556 -0.000 0.000 0.272 310 H C 1.039 176.421 175.328 0.090 0.000 0.989 310 H CA 0.412 56.496 56.048 0.061 0.000 1.214 310 H CB -0.233 29.544 29.762 0.024 0.000 1.389 310 H HN 0.347 nan 8.280 nan 0.000 0.577 311 I N -1.538 118.853 120.570 -0.298 0.000 2.933 311 I HA 0.280 4.450 4.170 -0.001 0.000 0.306 311 I C -2.323 173.815 176.117 0.034 0.000 1.516 311 I CA -2.017 59.204 61.300 -0.132 0.000 0.819 311 I CB 1.791 39.658 38.000 -0.222 0.000 2.085 311 I HN -0.264 nan 8.210 nan 0.000 0.621 312 P HA -0.158 nan 4.420 nan 0.000 0.216 312 P C 0.583 178.049 177.300 0.277 0.000 1.150 312 P CA 1.480 64.759 63.100 0.298 0.000 0.837 312 P CB 0.459 32.324 31.700 0.276 0.000 0.786 313 D N 0.165 120.630 120.400 0.107 0.000 2.110 313 D HA -0.008 4.632 4.640 -0.001 0.000 0.202 313 D C 2.244 178.474 176.300 -0.116 0.000 0.975 313 D CA 1.497 55.468 54.000 -0.048 0.000 0.839 313 D CB -0.961 39.817 40.800 -0.036 0.000 0.996 313 D HN 0.072 nan 8.370 nan 0.000 0.464 314 A N 0.974 123.720 122.820 -0.125 0.000 2.070 314 A HA -0.025 4.295 4.320 -0.001 0.000 0.220 314 A C 2.209 179.775 177.584 -0.031 0.000 1.159 314 A CA 1.826 53.688 52.037 -0.291 0.000 0.656 314 A CB -0.552 18.262 19.000 -0.311 0.000 0.800 314 A HN 0.217 nan 8.150 nan 0.000 0.453 315 A N -0.309 122.595 122.820 0.139 0.000 1.972 315 A HA -0.129 4.191 4.320 -0.001 0.000 0.219 315 A C 2.151 179.934 177.584 0.332 0.000 1.169 315 A CA 1.685 53.890 52.037 0.280 0.000 0.635 315 A CB -0.554 18.651 19.000 0.341 0.000 0.810 315 A HN 0.561 nan 8.150 nan 0.000 0.446 316 M N -0.710 118.993 119.600 0.172 0.000 2.159 316 M HA -0.131 4.348 4.480 -0.001 0.000 0.263 316 M C 2.069 178.370 176.300 0.001 0.000 1.063 316 M CA 1.899 57.178 55.300 -0.034 0.000 1.110 316 M CB -0.736 31.620 32.600 -0.406 0.000 1.374 316 M HN 0.410 nan 8.290 nan 0.000 0.411 317 T N 0.940 115.471 114.554 -0.039 0.000 2.833 317 T HA -0.050 4.300 4.350 -0.001 0.000 0.269 317 T C 1.777 176.566 174.700 0.148 0.000 1.054 317 T CA 0.915 62.999 62.100 -0.026 0.000 1.135 317 T CB -0.123 68.542 68.868 -0.339 0.000 0.869 317 T HN 0.224 nan 8.240 nan 0.000 0.466 318 I N 1.729 122.452 120.570 0.255 0.000 2.394 318 I HA -0.060 4.110 4.170 -0.001 0.000 0.251 318 I C 2.900 179.095 176.117 0.132 0.000 1.136 318 I CA 0.781 62.201 61.300 0.201 0.000 1.425 318 I CB -1.593 36.511 38.000 0.173 0.000 1.079 318 I HN 0.187 nan 8.210 nan 0.000 0.425 319 A N 1.212 124.118 122.820 0.144 0.000 1.908 319 A HA -0.224 4.096 4.320 -0.001 0.000 0.218 319 A C 2.405 179.991 177.584 0.002 0.000 1.181 319 A CA 2.658 54.762 52.037 0.111 0.000 0.627 319 A CB -1.042 18.081 19.000 0.205 0.000 0.818 319 A HN 0.546 nan 8.150 nan 0.000 0.445 320 T N -2.849 111.660 114.554 -0.076 0.000 3.014 320 T HA 0.313 4.662 4.350 -0.001 0.000 0.263 320 T C 1.918 176.644 174.700 0.044 0.000 1.078 320 T CA 1.096 63.099 62.100 -0.162 0.000 1.135 320 T CB -0.338 68.296 68.868 -0.391 0.000 0.895 320 T HN 0.513 nan 8.240 nan 0.000 0.480 321 A N 1.836 124.729 122.820 0.122 0.000 2.019 321 A HA 0.371 4.691 4.320 -0.001 0.000 0.219 321 A C 2.722 180.439 177.584 0.222 0.000 1.164 321 A CA 1.495 53.673 52.037 0.235 0.000 0.644 321 A CB -1.261 17.835 19.000 0.161 0.000 0.805 321 A HN 0.701 nan 8.150 nan 0.000 0.449 322 A N -0.138 122.746 122.820 0.106 0.000 2.076 322 A HA -0.054 4.265 4.320 -0.001 0.000 0.220 322 A C 1.991 179.580 177.584 0.009 0.000 1.160 322 A CA 1.346 53.420 52.037 0.061 0.000 0.653 322 A CB -0.603 18.422 19.000 0.041 0.000 0.801 322 A HN 0.508 nan 8.150 nan 0.000 0.455 323 L N -2.241 118.937 121.223 -0.075 0.000 2.265 323 L HA -0.130 4.210 4.340 -0.001 0.000 0.215 323 L C 1.529 178.155 176.870 -0.407 0.000 1.117 323 L CA 0.986 55.645 54.840 -0.302 0.000 0.782 323 L CB -0.337 41.394 42.059 -0.547 0.000 0.914 323 L HN 0.473 nan 8.230 nan 0.000 0.441 324 F N -0.691 119.262 119.950 0.004 0.000 2.678 324 F HA 0.328 4.855 4.527 -0.001 0.000 0.305 324 F C 1.280 177.085 175.800 0.007 0.000 1.090 324 F CA -0.438 57.567 58.000 0.008 0.000 1.272 324 F CB -0.039 38.967 39.000 0.010 0.000 1.060 324 F HN -0.123 nan 8.300 nan 0.000 0.576 325 A N 0.821 123.724 122.820 0.139 0.000 2.271 325 A HA 0.405 4.725 4.320 -0.001 0.000 0.288 325 A C 0.031 177.646 177.584 0.051 0.000 1.094 325 A CA -0.608 51.481 52.037 0.086 0.000 0.828 325 A CB 0.503 19.541 19.000 0.063 0.000 1.091 325 A HN 0.168 nan 8.150 nan 0.000 0.493 326 K N 0.760 121.185 120.400 0.041 0.000 2.262 326 K HA 0.490 4.809 4.320 -0.001 0.000 0.282 326 K C 0.359 176.971 176.600 0.019 0.000 1.066 326 K CA 0.864 57.168 56.287 0.028 0.000 0.901 326 K CB 0.013 32.529 32.500 0.026 0.000 1.089 326 K HN 1.661 nan 8.250 nan 0.000 0.476 327 G N 1.889 110.698 108.800 0.015 0.000 2.498 327 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.651 327 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.651 327 G C -0.935 173.972 174.900 0.011 0.000 1.284 327 G CA -0.960 44.147 45.100 0.011 0.000 0.950 327 G HN 0.476 nan 8.290 nan 0.000 0.511 328 T N 1.563 116.124 114.554 0.010 0.000 2.743 328 T HA 0.613 4.962 4.350 -0.001 0.000 0.293 328 T C 0.389 175.098 174.700 0.015 0.000 0.945 328 T CA 0.343 62.451 62.100 0.013 0.000 1.030 328 T CB 1.193 70.068 68.868 0.013 0.000 0.912 328 T HN 0.704 nan 8.240 nan 0.000 0.483 329 T N 3.661 118.228 114.554 0.021 0.000 2.837 329 T HA 0.499 4.849 4.350 -0.001 0.000 0.285 329 T C 0.062 174.780 174.700 0.031 0.000 0.984 329 T CA -0.427 61.687 62.100 0.024 0.000 1.049 329 T CB 0.916 69.803 68.868 0.032 0.000 0.947 329 T HN 0.497 nan 8.240 nan 0.000 0.472 330 T N 4.215 118.782 114.554 0.022 0.000 2.840 330 T HA 0.511 4.861 4.350 -0.001 0.000 0.287 330 T C -0.538 174.170 174.700 0.014 0.000 0.991 330 T CA -0.614 61.502 62.100 0.026 0.000 0.964 330 T CB 0.558 69.421 68.868 -0.010 0.000 0.954 330 T HN 0.334 nan 8.240 nan 0.000 0.438 331 L N 4.088 125.319 121.223 0.013 0.000 2.305 331 L HA 0.615 4.955 4.340 -0.001 0.000 0.284 331 L C 0.389 177.228 176.870 -0.052 0.000 1.013 331 L CA -0.851 53.968 54.840 -0.035 0.000 0.819 331 L CB 1.341 43.352 42.059 -0.079 0.000 1.227 331 L HN 0.389 nan 8.230 nan 0.000 0.417 332 R N 1.729 122.206 120.500 -0.039 0.000 2.828 332 R HA 0.381 4.721 4.340 -0.001 0.000 0.264 332 R C 0.035 176.314 176.300 -0.035 0.000 1.022 332 R CA -1.086 55.007 56.100 -0.012 0.000 1.021 332 R CB 0.830 31.116 30.300 -0.023 0.000 1.163 332 R HN 0.575 nan 8.270 nan 0.000 0.494 333 N N 1.206 119.906 118.700 0.000 0.000 2.738 333 N HA -0.150 4.590 4.740 -0.001 0.000 0.249 333 N C -0.568 174.916 175.510 -0.043 0.000 1.047 333 N CA 0.694 53.750 53.050 0.010 0.000 0.707 333 N CB -0.820 37.686 38.487 0.032 0.000 0.937 333 N HN 0.634 nan 8.380 nan 0.000 0.545 334 I N -3.274 117.201 120.570 -0.158 0.000 3.326 334 I HA 0.214 4.384 4.170 -0.001 0.000 0.336 334 I C 1.400 177.358 176.117 -0.264 0.000 1.543 334 I CA -0.896 60.202 61.300 -0.336 0.000 1.013 334 I CB -0.232 37.207 38.000 -0.935 0.000 1.468 334 I HN 0.071 nan 8.210 nan 0.000 0.515 335 Y N 4.186 124.388 120.300 -0.164 0.000 2.114 335 Y HA -0.344 4.205 4.550 -0.000 0.000 0.282 335 Y C 2.335 178.217 175.900 -0.031 0.000 1.165 335 Y CA 2.542 60.556 58.100 -0.145 0.000 1.148 335 Y CB -0.231 38.170 38.460 -0.098 0.000 0.972 335 Y HN 0.649 nan 8.280 nan 0.000 0.504 336 N N -0.915 117.695 118.700 -0.150 0.000 2.609 336 N HA -0.208 4.532 4.740 -0.001 0.000 0.190 336 N C 1.103 176.583 175.510 -0.051 0.000 1.157 336 N CA 1.061 54.000 53.050 -0.185 0.000 0.918 336 N CB -1.324 37.177 38.487 0.024 0.000 0.978 336 N HN 0.436 nan 8.380 nan 0.000 0.448 337 W N 1.492 122.640 121.300 -0.254 0.000 2.364 337 W HA 0.076 4.736 4.660 -0.000 0.000 0.281 337 W C 1.938 178.319 176.519 -0.230 0.000 1.219 337 W CA 0.532 57.764 57.345 -0.188 0.000 1.220 337 W CB -0.256 29.113 29.460 -0.151 0.000 1.127 337 W HN 0.200 nan 8.180 nan 0.000 0.556 338 R N -0.106 120.307 120.500 -0.145 0.000 2.237 338 R HA -0.048 4.291 4.340 -0.001 0.000 0.219 338 R C 1.243 177.457 176.300 -0.143 0.000 1.080 338 R CA 1.411 57.392 56.100 -0.198 0.000 0.995 338 R CB -0.479 29.584 30.300 -0.395 0.000 0.875 338 R HN 0.194 nan 8.270 nan 0.000 0.462 339 V N -2.619 117.211 119.914 -0.139 0.000 3.006 339 V HA 0.297 4.417 4.120 -0.001 0.000 0.357 339 V C 0.403 176.481 176.094 -0.026 0.000 1.377 339 V CA -0.401 61.871 62.300 -0.047 0.000 1.198 339 V CB -0.023 31.797 31.823 -0.004 0.000 1.216 339 V HN -0.017 nan 8.190 nan 0.000 0.520 340 K N -0.030 120.344 120.400 -0.045 0.000 2.660 340 K HA 0.476 4.796 4.320 -0.001 0.000 0.262 340 K C 1.147 177.729 176.600 -0.030 0.000 0.981 340 K CA -0.315 55.944 56.287 -0.046 0.000 1.532 340 K CB 0.266 32.721 32.500 -0.074 0.000 2.490 340 K HN -0.023 nan 8.250 nan 0.000 0.886 341 E N 0.666 120.851 120.200 -0.025 0.000 2.267 341 E HA -0.095 4.254 4.350 -0.001 0.000 0.197 341 E C 0.520 177.128 176.600 0.013 0.000 0.998 341 E CA 1.046 57.447 56.400 0.002 0.000 0.830 341 E CB 0.179 29.907 29.700 0.046 0.000 0.751 341 E HN 0.380 nan 8.360 nan 0.000 0.491 342 T N -0.977 113.569 114.554 -0.013 0.000 2.693 342 T HA 0.042 4.392 4.350 -0.001 0.000 0.304 342 T C -2.010 172.668 174.700 -0.038 0.000 1.471 342 T CA -0.806 61.295 62.100 0.001 0.000 0.993 342 T CB 1.516 70.400 68.868 0.027 0.000 1.554 342 T HN -0.168 nan 8.240 nan 0.000 0.496 343 D N 1.195 121.584 120.400 -0.018 0.000 2.374 343 D HA 0.248 4.888 4.640 -0.001 0.000 0.240 343 D C 1.128 177.415 176.300 -0.022 0.000 1.229 343 D CA -0.091 53.905 54.000 -0.007 0.000 0.895 343 D CB 0.652 41.469 40.800 0.027 0.000 1.046 343 D HN 0.423 nan 8.370 nan 0.000 0.498 344 R N 2.667 123.141 120.500 -0.044 0.000 2.189 344 R HA 0.022 4.362 4.340 -0.001 0.000 0.218 344 R C 1.939 178.308 176.300 0.115 0.000 1.074 344 R CA 0.541 56.572 56.100 -0.115 0.000 0.991 344 R CB 0.251 30.316 30.300 -0.392 0.000 0.883 344 R HN 0.465 nan 8.270 nan 0.000 0.457 345 L N -0.600 120.785 121.223 0.269 0.000 2.072 345 L HA -0.125 4.215 4.340 -0.001 0.000 0.205 345 L C 2.133 179.071 176.870 0.113 0.000 1.079 345 L CA 0.960 55.957 54.840 0.261 0.000 0.752 345 L CB -0.310 41.815 42.059 0.109 0.000 0.906 345 L HN 0.132 nan 8.230 nan 0.000 0.436 346 F N 0.771 120.699 119.950 -0.036 0.000 2.102 346 F HA -0.204 4.323 4.527 -0.001 0.000 0.298 346 F C 2.399 178.117 175.800 -0.137 0.000 1.105 346 F CA 1.333 59.295 58.000 -0.064 0.000 1.239 346 F CB -0.373 38.589 39.000 -0.062 0.000 0.991 346 F HN -0.011 nan 8.300 nan 0.000 0.474 347 A N 0.398 122.993 122.820 -0.374 0.000 1.877 347 A HA -0.210 4.110 4.320 -0.001 0.000 0.216 347 A C 2.220 179.545 177.584 -0.431 0.000 1.186 347 A CA 2.040 53.611 52.037 -0.777 0.000 0.620 347 A CB -1.020 17.280 19.000 -1.165 0.000 0.822 347 A HN 0.527 nan 8.150 nan 0.000 0.443 348 M N 0.351 119.838 119.600 -0.188 0.000 2.086 348 M HA -0.051 4.428 4.480 -0.001 0.000 0.261 348 M C 2.145 178.466 176.300 0.034 0.000 1.067 348 M CA 1.850 57.173 55.300 0.038 0.000 1.116 348 M CB -0.716 31.971 32.600 0.146 0.000 1.348 348 M HN 0.376 nan 8.290 nan 0.000 0.407 349 A N -1.253 121.539 122.820 -0.047 0.000 1.902 349 A HA -0.151 4.168 4.320 -0.001 0.000 0.217 349 A C 2.201 179.705 177.584 -0.134 0.000 1.181 349 A CA 2.318 54.318 52.037 -0.061 0.000 0.623 349 A CB -1.425 17.530 19.000 -0.074 0.000 0.818 349 A HN 0.581 nan 8.150 nan 0.000 0.443 350 T N 0.131 114.499 114.554 -0.309 0.000 2.674 350 T HA -0.121 4.228 4.350 -0.001 0.000 0.265 350 T C 1.805 176.394 174.700 -0.185 0.000 1.039 350 T CA 1.584 63.496 62.100 -0.313 0.000 1.150 350 T CB -0.243 68.309 68.868 -0.526 0.000 0.864 350 T HN 0.487 nan 8.240 nan 0.000 0.427 351 E N 1.086 121.162 120.200 -0.207 0.000 2.152 351 E HA 0.071 4.421 4.350 -0.001 0.000 0.192 351 E C 2.339 178.906 176.600 -0.056 0.000 0.983 351 E CA 0.468 56.689 56.400 -0.299 0.000 0.818 351 E CB -0.491 28.719 29.700 -0.817 0.000 0.758 351 E HN 0.454 nan 8.360 nan 0.000 0.467 352 L N 0.429 121.752 121.223 0.167 0.000 2.083 352 L HA -0.136 4.204 4.340 -0.001 0.000 0.209 352 L C 2.538 179.452 176.870 0.074 0.000 1.083 352 L CA 1.103 56.077 54.840 0.224 0.000 0.752 352 L CB -0.259 41.897 42.059 0.161 0.000 0.899 352 L HN 0.041 nan 8.230 nan 0.000 0.433 353 R N 0.006 120.514 120.500 0.014 0.000 2.148 353 R HA -0.132 4.208 4.340 -0.001 0.000 0.227 353 R C 2.166 178.457 176.300 -0.015 0.000 1.103 353 R CA 0.882 56.978 56.100 -0.007 0.000 0.983 353 R CB -0.131 30.154 30.300 -0.024 0.000 0.874 353 R HN 0.328 nan 8.270 nan 0.000 0.451 354 K N 0.461 120.842 120.400 -0.033 0.000 2.211 354 K HA -0.065 4.255 4.320 -0.001 0.000 0.203 354 K C 1.700 178.278 176.600 -0.036 0.000 1.050 354 K CA 1.272 57.529 56.287 -0.049 0.000 0.945 354 K CB 0.206 32.647 32.500 -0.099 0.000 0.732 354 K HN 0.152 nan 8.250 nan 0.000 0.451 355 V N -3.694 116.214 119.914 -0.010 0.000 3.596 355 V HA 0.391 4.511 4.120 -0.001 0.000 0.289 355 V C 0.915 177.002 176.094 -0.011 0.000 1.336 355 V CA 0.461 62.756 62.300 -0.008 0.000 1.137 355 V CB 0.013 31.848 31.823 0.020 0.000 0.966 355 V HN 0.370 nan 8.190 nan 0.000 0.428 356 G N -0.436 108.360 108.800 -0.008 0.000 2.211 356 G HA2 -0.001 3.959 3.960 -0.001 0.000 0.201 356 G HA3 -0.001 3.959 3.960 -0.001 0.000 0.201 356 G C 0.424 175.315 174.900 -0.015 0.000 0.997 356 G CA 0.025 45.118 45.100 -0.011 0.000 0.652 356 G HN 1.455 nan 8.290 nan 0.000 0.500 357 A N 0.229 123.041 122.820 -0.014 0.000 2.386 357 A HA 0.633 4.953 4.320 -0.001 0.000 0.248 357 A C 0.361 177.944 177.584 -0.001 0.000 1.082 357 A CA 0.544 52.573 52.037 -0.013 0.000 0.789 357 A CB 0.515 19.509 19.000 -0.010 0.000 1.025 357 A HN 0.528 nan 8.150 nan 0.000 0.490 358 E N 0.967 121.168 120.200 0.002 0.000 2.174 358 E HA 0.524 4.874 4.350 -0.001 0.000 0.282 358 E C -1.499 175.111 176.600 0.016 0.000 0.992 358 E CA -0.359 56.047 56.400 0.009 0.000 0.803 358 E CB 0.939 30.646 29.700 0.011 0.000 1.090 358 E HN 0.373 nan 8.360 nan 0.000 0.396 359 V N 4.286 124.210 119.914 0.018 0.000 2.638 359 V HA 0.246 4.366 4.120 -0.001 0.000 0.306 359 V C -0.541 175.568 176.094 0.026 0.000 1.052 359 V CA -0.880 61.435 62.300 0.024 0.000 0.885 359 V CB 1.780 33.614 31.823 0.018 0.000 0.999 359 V HN 0.744 nan 8.190 nan 0.000 0.424 360 E N 3.400 123.626 120.200 0.043 0.000 2.109 360 E HA 0.297 4.647 4.350 -0.001 0.000 0.278 360 E C -0.433 176.159 176.600 -0.012 0.000 0.954 360 E CA -0.426 56.000 56.400 0.044 0.000 0.779 360 E CB 1.126 30.893 29.700 0.111 0.000 1.093 360 E HN 0.785 nan 8.360 nan 0.000 0.401 361 E N 4.181 124.351 120.200 -0.050 0.000 1.963 361 E HA 0.254 4.603 4.350 -0.001 0.000 0.274 361 E C -0.288 176.164 176.600 -0.247 0.000 1.061 361 E CA -0.473 55.859 56.400 -0.113 0.000 0.847 361 E CB 0.498 30.180 29.700 -0.030 0.000 1.083 361 E HN 0.673 nan 8.360 nan 0.000 0.402 362 G N 2.057 110.473 108.800 -0.640 0.000 2.562 362 G HA2 -0.072 3.888 3.960 -0.001 0.000 0.275 362 G HA3 -0.072 3.888 3.960 -0.001 0.000 0.275 362 G C 0.492 175.094 174.900 -0.497 0.000 1.196 362 G CA -0.281 44.182 45.100 -1.063 0.000 0.908 362 G HN 0.776 nan 8.290 nan 0.000 0.524 363 H N -0.430 118.459 119.070 -0.302 0.000 2.387 363 H HA -0.092 4.463 4.556 -0.001 0.000 0.299 363 H C 1.012 176.348 175.328 0.013 0.000 1.090 363 H CA 2.175 58.188 56.048 -0.057 0.000 1.332 363 H CB 0.408 30.192 29.762 0.037 0.000 1.386 363 H HN 0.509 nan 8.280 nan 0.000 0.516 364 D N -1.796 118.528 120.400 -0.128 0.000 2.692 364 D HA 0.086 4.726 4.640 -0.001 0.000 0.290 364 D C -0.679 175.599 176.300 -0.037 0.000 1.455 364 D CA -0.524 53.428 54.000 -0.080 0.000 0.796 364 D CB -1.010 39.840 40.800 0.083 0.000 1.131 364 D HN 0.480 nan 8.370 nan 0.000 0.467 365 Y N -1.809 118.406 120.300 -0.141 0.000 2.689 365 Y HA 0.682 5.231 4.550 -0.001 0.000 0.333 365 Y C -2.047 173.761 175.900 -0.153 0.000 1.208 365 Y CA -1.763 56.230 58.100 -0.179 0.000 1.055 365 Y CB 1.241 39.645 38.460 -0.094 0.000 1.304 365 Y HN -0.059 nan 8.280 nan 0.000 0.455 366 I N 2.105 122.685 120.570 0.017 0.000 2.619 366 I HA 0.584 4.753 4.170 -0.001 0.000 0.292 366 I C -1.462 174.739 176.117 0.141 0.000 1.100 366 I CA -1.053 60.248 61.300 0.002 0.000 1.043 366 I CB 1.900 39.874 38.000 -0.043 0.000 1.239 366 I HN 0.887 nan 8.210 nan 0.000 0.420 367 R N 7.920 128.509 120.500 0.149 0.000 2.437 367 R HA 0.692 5.031 4.340 -0.001 0.000 0.310 367 R C -1.830 174.515 176.300 0.075 0.000 0.955 367 R CA -0.555 55.620 56.100 0.125 0.000 0.851 367 R CB 1.349 31.742 30.300 0.155 0.000 1.161 367 R HN 0.613 nan 8.270 nan 0.000 0.446 368 I N 3.321 123.924 120.570 0.055 0.000 2.447 368 I HA 0.264 4.434 4.170 -0.001 0.000 0.287 368 I C -0.555 175.575 176.117 0.022 0.000 1.023 368 I CA -0.681 60.641 61.300 0.037 0.000 1.083 368 I CB 2.438 40.460 38.000 0.037 0.000 1.245 368 I HN 0.504 nan 8.210 nan 0.000 0.434 369 T N 7.241 121.804 114.554 0.015 0.000 2.788 369 T HA 0.365 4.714 4.350 -0.001 0.000 0.296 369 T C -2.446 172.249 174.700 -0.009 0.000 1.009 369 T CA -1.337 60.766 62.100 0.006 0.000 0.949 369 T CB 1.171 70.045 68.868 0.010 0.000 0.946 369 T HN 0.330 nan 8.240 nan 0.000 0.453 370 P HA 0.281 nan 4.420 nan 0.000 0.272 370 P C -2.536 174.739 177.300 -0.041 0.000 1.223 370 P CA -1.388 61.682 63.100 -0.050 0.000 0.784 370 P CB -0.009 31.649 31.700 -0.070 0.000 0.923 371 P HA 0.198 nan 4.420 nan 0.000 0.278 371 P C 0.773 178.054 177.300 -0.032 0.000 1.266 371 P CA -0.213 62.866 63.100 -0.034 0.000 0.807 371 P CB 1.111 32.791 31.700 -0.035 0.000 1.094 372 E N 0.353 120.545 120.200 -0.014 0.000 2.077 372 E HA -0.128 4.222 4.350 -0.001 0.000 0.193 372 E C 0.673 177.269 176.600 -0.006 0.000 0.989 372 E CA 1.611 58.007 56.400 -0.005 0.000 0.800 372 E CB -0.098 29.604 29.700 0.003 0.000 0.746 372 E HN 0.590 nan 8.360 nan 0.000 0.452 373 K N -0.483 119.912 120.400 -0.009 0.000 2.502 373 K HA 0.453 4.773 4.320 -0.001 0.000 0.257 373 K C -0.689 175.902 176.600 -0.015 0.000 0.938 373 K CA -0.641 55.643 56.287 -0.004 0.000 0.819 373 K CB 1.518 34.029 32.500 0.017 0.000 1.333 373 K HN -0.194 nan 8.250 nan 0.000 0.434 374 L N 2.437 123.645 121.223 -0.025 0.000 2.453 374 L HA 0.306 4.646 4.340 -0.001 0.000 0.261 374 L C 0.354 177.238 176.870 0.023 0.000 1.179 374 L CA -0.659 54.164 54.840 -0.027 0.000 0.813 374 L CB 0.484 42.509 42.059 -0.056 0.000 1.110 374 L HN 0.849 nan 8.230 nan 0.000 0.466 375 N N 0.496 119.215 118.700 0.031 0.000 2.453 375 N HA 0.312 5.052 4.740 -0.001 0.000 0.290 375 N C -0.973 174.597 175.510 0.100 0.000 1.250 375 N CA -0.732 52.364 53.050 0.077 0.000 0.815 375 N CB 1.913 40.440 38.487 0.068 0.000 1.381 375 N HN 0.331 nan 8.380 nan 0.000 0.510 376 F N 0.674 120.636 119.950 0.021 0.000 2.506 376 F HA 0.468 4.994 4.527 -0.000 0.000 0.351 376 F C -0.186 175.624 175.800 0.017 0.000 1.136 376 F CA 0.027 58.041 58.000 0.023 0.000 1.298 376 F CB 0.471 39.481 39.000 0.016 0.000 1.145 376 F HN 0.741 nan 8.300 nan 0.000 0.593 377 A N 4.660 126.811 122.820 -1.114 0.000 2.594 377 A HA 0.423 4.743 4.320 -0.001 0.000 0.295 377 A C -1.327 175.640 177.584 -1.030 0.000 1.071 377 A CA -0.830 50.737 52.037 -0.783 0.000 0.685 377 A CB 1.192 19.992 19.000 -0.334 0.000 1.285 377 A HN 0.769 nan 8.150 nan 0.000 0.405 378 E N 2.173 122.083 120.200 -0.483 0.000 2.081 378 E HA 0.411 4.761 4.350 -0.001 0.000 0.281 378 E C -0.814 175.648 176.600 -0.231 0.000 0.986 378 E CA -0.554 55.690 56.400 -0.260 0.000 0.796 378 E CB 0.387 30.061 29.700 -0.043 0.000 1.085 378 E HN 0.482 nan 8.360 nan 0.000 0.398 379 I N 3.726 124.153 120.570 -0.238 0.000 2.396 379 I HA 0.172 4.342 4.170 -0.001 0.000 0.289 379 I C 0.637 176.624 176.117 -0.216 0.000 1.056 379 I CA -0.282 60.855 61.300 -0.272 0.000 1.365 379 I CB 0.426 38.248 38.000 -0.296 0.000 1.407 379 I HN 0.533 nan 8.210 nan 0.000 0.509 380 A N 4.903 127.583 122.820 -0.233 0.000 2.401 380 A HA 0.460 4.780 4.320 -0.001 0.000 0.259 380 A C 1.012 178.504 177.584 -0.154 0.000 1.103 380 A CA -0.199 51.678 52.037 -0.267 0.000 0.789 380 A CB 0.151 18.881 19.000 -0.449 0.000 1.035 380 A HN 0.844 nan 8.150 nan 0.000 0.491 381 T N -1.750 112.735 114.554 -0.115 0.000 3.044 381 T HA 0.208 4.558 4.350 -0.001 0.000 0.260 381 T C 0.175 175.017 174.700 0.237 0.000 1.019 381 T CA 0.473 62.628 62.100 0.092 0.000 0.921 381 T CB -0.658 68.234 68.868 0.040 0.000 1.053 381 T HN 0.832 nan 8.240 nan 0.000 0.533 382 Y N 2.424 122.704 120.300 -0.033 0.000 3.721 382 Y HA -0.286 4.264 4.550 -0.000 0.000 0.218 382 Y C 0.682 176.581 175.900 -0.001 0.000 1.188 382 Y CA 0.355 58.450 58.100 -0.009 0.000 1.607 382 Y CB -3.087 35.374 38.460 0.001 0.000 1.496 382 Y HN 0.366 nan 8.280 nan 0.000 0.626 383 N N -0.634 118.119 118.700 0.090 0.000 2.714 383 N HA -0.219 4.520 4.740 -0.001 0.000 0.250 383 N C -0.589 174.975 175.510 0.090 0.000 1.117 383 N CA 1.556 54.648 53.050 0.070 0.000 0.719 383 N CB -0.566 37.952 38.487 0.052 0.000 1.081 383 N HN 0.661 nan 8.380 nan 0.000 0.557 384 D N -0.308 120.165 120.400 0.121 0.000 2.414 384 D HA 0.152 4.792 4.640 -0.001 0.000 0.232 384 D C 1.479 177.870 176.300 0.153 0.000 1.070 384 D CA -0.536 53.549 54.000 0.142 0.000 0.839 384 D CB 0.384 41.236 40.800 0.088 0.000 1.079 384 D HN 0.426 nan 8.370 nan 0.000 0.521 385 H N 2.783 121.826 119.070 -0.044 0.000 2.394 385 H HA -0.123 4.433 4.556 -0.001 0.000 0.297 385 H C 1.208 176.429 175.328 -0.180 0.000 1.113 385 H CA 1.044 57.038 56.048 -0.090 0.000 1.277 385 H CB 0.219 29.942 29.762 -0.064 0.000 1.370 385 H HN 0.230 nan 8.280 nan 0.000 0.506 386 R N -0.101 120.115 120.500 -0.473 0.000 2.189 386 R HA -0.002 4.337 4.340 -0.001 0.000 0.218 386 R C 2.159 178.309 176.300 -0.250 0.000 1.074 386 R CA 0.969 56.790 56.100 -0.465 0.000 0.991 386 R CB 0.013 30.035 30.300 -0.463 0.000 0.883 386 R HN 0.397 nan 8.270 nan 0.000 0.457 387 M N 0.348 119.881 119.600 -0.112 0.000 2.132 387 M HA -0.060 4.419 4.480 -0.001 0.000 0.263 387 M C 2.440 178.793 176.300 0.089 0.000 1.065 387 M CA 1.466 56.794 55.300 0.047 0.000 1.122 387 M CB -0.874 31.768 32.600 0.071 0.000 1.365 387 M HN 0.146 nan 8.290 nan 0.000 0.411 388 A N 0.063 122.874 122.820 -0.016 0.000 1.902 388 A HA -0.149 4.171 4.320 -0.001 0.000 0.217 388 A C 2.224 179.698 177.584 -0.183 0.000 1.181 388 A CA 1.580 53.626 52.037 0.014 0.000 0.623 388 A CB -0.537 18.500 19.000 0.063 0.000 0.818 388 A HN 0.484 nan 8.150 nan 0.000 0.443 389 M N -1.315 117.904 119.600 -0.634 0.000 2.200 389 M HA -0.133 4.347 4.480 -0.001 0.000 0.265 389 M C 2.362 178.216 176.300 -0.743 0.000 1.066 389 M CA 1.069 55.590 55.300 -1.298 0.000 1.127 389 M CB -0.576 30.602 32.600 -2.369 0.000 1.379 389 M HN 0.536 nan 8.290 nan 0.000 0.420 390 C N -0.156 118.914 119.300 -0.384 0.000 2.429 390 C HA -0.134 4.326 4.460 -0.001 0.000 0.277 390 C C 2.436 177.286 174.990 -0.234 0.000 1.262 390 C CA 0.765 59.679 59.018 -0.173 0.000 1.733 390 C CB -1.033 26.602 27.740 -0.174 0.000 2.010 390 C HN 0.441 nan 8.230 nan 0.000 0.483 391 F N 1.933 121.849 119.950 -0.056 0.000 2.661 391 F HA -0.066 4.460 4.527 -0.001 0.000 0.298 391 F C 2.593 178.431 175.800 0.063 0.000 1.137 391 F CA 1.161 59.166 58.000 0.008 0.000 1.454 391 F CB -0.397 38.595 39.000 -0.013 0.000 1.103 391 F HN 0.271 nan 8.300 nan 0.000 0.577 392 S N 0.302 116.106 115.700 0.174 0.000 2.419 392 S HA -0.190 4.280 4.470 -0.001 0.000 0.235 392 S C 1.837 176.550 174.600 0.188 0.000 1.019 392 S CA 0.987 59.340 58.200 0.254 0.000 0.982 392 S CB -0.903 62.510 63.200 0.355 0.000 0.789 392 S HN 0.483 nan 8.310 nan 0.000 0.490 393 L N 1.090 122.388 121.223 0.125 0.000 2.456 393 L HA 0.030 4.370 4.340 -0.001 0.000 0.224 393 L C 2.331 179.350 176.870 0.248 0.000 1.148 393 L CA 0.319 55.242 54.840 0.138 0.000 0.825 393 L CB -0.683 41.446 42.059 0.116 0.000 0.937 393 L HN 0.242 nan 8.230 nan 0.000 0.450 394 V N 0.546 120.599 119.914 0.231 0.000 2.594 394 V HA -0.249 3.871 4.120 -0.001 0.000 0.253 394 V C 2.595 178.862 176.094 0.288 0.000 1.069 394 V CA 1.663 64.128 62.300 0.275 0.000 1.082 394 V CB -0.691 31.238 31.823 0.177 0.000 0.680 394 V HN 0.521 nan 8.190 nan 0.000 0.469 395 A N -0.523 122.425 122.820 0.212 0.000 2.239 395 A HA 0.099 4.419 4.320 -0.001 0.000 0.209 395 A C 1.488 179.158 177.584 0.144 0.000 1.171 395 A CA 0.545 52.685 52.037 0.171 0.000 0.768 395 A CB -0.482 18.605 19.000 0.145 0.000 0.790 395 A HN 0.549 nan 8.150 nan 0.000 0.478 396 L N 1.402 122.704 121.223 0.132 0.000 2.955 396 L HA 0.171 4.510 4.340 -0.001 0.000 0.238 396 L C 0.655 177.565 176.870 0.067 0.000 1.359 396 L CA -0.051 54.777 54.840 -0.020 0.000 1.214 396 L CB -0.750 41.143 42.059 -0.276 0.000 1.600 396 L HN 0.520 nan 8.230 nan 0.000 0.442 397 S N -3.586 112.235 115.700 0.203 0.000 2.929 397 S HA 0.335 4.805 4.470 -0.001 0.000 0.311 397 S C 0.087 174.784 174.600 0.161 0.000 1.213 397 S CA -0.799 57.563 58.200 0.271 0.000 0.908 397 S CB 1.346 64.776 63.200 0.384 0.000 1.287 397 S HN 0.066 nan 8.310 nan 0.000 0.594 398 D N 1.006 121.491 120.400 0.142 0.000 2.340 398 D HA 0.199 4.839 4.640 -0.001 0.000 0.220 398 D C 0.318 176.682 176.300 0.105 0.000 1.039 398 D CA 0.772 54.834 54.000 0.102 0.000 0.866 398 D CB 0.422 41.271 40.800 0.083 0.000 0.913 398 D HN 0.500 nan 8.370 nan 0.000 0.523 399 T N 1.293 115.925 114.554 0.130 0.000 2.856 399 T HA 0.402 4.751 4.350 -0.001 0.000 0.283 399 T C -2.708 172.099 174.700 0.177 0.000 1.008 399 T CA -2.250 59.940 62.100 0.150 0.000 0.997 399 T CB 2.269 71.233 68.868 0.160 0.000 0.992 399 T HN -0.228 nan 8.240 nan 0.000 0.454 400 P HA 0.456 nan 4.420 nan 0.000 0.277 400 P C -1.166 176.311 177.300 0.295 0.000 1.271 400 P CA -0.512 62.731 63.100 0.237 0.000 0.795 400 P CB 0.987 32.823 31.700 0.227 0.000 1.101 401 V N -0.533 119.505 119.914 0.206 0.000 2.932 401 V HA 0.426 4.546 4.120 -0.001 0.000 0.307 401 V C -1.028 175.098 176.094 0.055 0.000 1.147 401 V CA -0.331 61.976 62.300 0.013 0.000 0.951 401 V CB 2.411 34.248 31.823 0.024 0.000 1.031 401 V HN 0.550 nan 8.190 nan 0.000 0.426 402 T N 7.429 121.932 114.554 -0.085 0.000 2.779 402 T HA 0.597 4.946 4.350 -0.001 0.000 0.280 402 T C -0.582 174.079 174.700 -0.065 0.000 0.987 402 T CA -0.249 61.861 62.100 0.016 0.000 0.966 402 T CB 0.837 69.804 68.868 0.165 0.000 0.933 402 T HN 0.450 nan 8.240 nan 0.000 0.442 403 I N 4.514 125.053 120.570 -0.051 0.000 2.330 403 I HA 0.340 4.509 4.170 -0.001 0.000 0.289 403 I C 0.236 176.314 176.117 -0.065 0.000 1.001 403 I CA -0.712 60.560 61.300 -0.046 0.000 1.193 403 I CB 1.057 39.055 38.000 -0.003 0.000 1.345 403 I HN 0.487 nan 8.210 nan 0.000 0.461 404 L N 5.235 126.420 121.223 -0.064 0.000 2.417 404 L HA 0.169 4.509 4.340 -0.001 0.000 0.268 404 L C 0.654 177.501 176.870 -0.040 0.000 1.158 404 L CA -0.109 54.694 54.840 -0.061 0.000 0.819 404 L CB 0.118 42.128 42.059 -0.082 0.000 1.112 404 L HN 0.618 nan 8.230 nan 0.000 0.458 405 D N 1.693 122.073 120.400 -0.034 0.000 2.735 405 D HA -0.133 4.506 4.640 -0.001 0.000 0.235 405 D C -1.357 174.957 176.300 0.024 0.000 1.175 405 D CA 0.317 54.312 54.000 -0.008 0.000 0.683 405 D CB 0.033 40.828 40.800 -0.007 0.000 1.008 405 D HN 0.368 nan 8.370 nan 0.000 0.416 406 P HA -0.203 nan 4.420 nan 0.000 0.219 406 P C 1.106 178.518 177.300 0.187 0.000 1.146 406 P CA 0.774 63.922 63.100 0.079 0.000 0.808 406 P CB 0.193 31.781 31.700 -0.187 0.000 0.779 407 K N 0.155 120.618 120.400 0.104 0.000 2.515 407 K HA -0.051 4.269 4.320 -0.001 0.000 0.196 407 K C 2.064 178.729 176.600 0.108 0.000 1.038 407 K CA 0.883 57.237 56.287 0.113 0.000 0.967 407 K CB -1.473 31.070 32.500 0.071 0.000 0.780 407 K HN 0.395 nan 8.250 nan 0.000 0.483 408 C N 0.285 119.646 119.300 0.100 0.000 2.449 408 C HA -0.009 4.451 4.460 -0.001 0.000 0.283 408 C C 2.506 177.560 174.990 0.107 0.000 1.453 408 C CA 0.748 59.818 59.018 0.088 0.000 1.779 408 C CB -1.711 26.075 27.740 0.078 0.000 1.779 408 C HN 0.490 nan 8.230 nan 0.000 0.546 409 T N -0.865 113.760 114.554 0.118 0.000 3.007 409 T HA 0.046 4.396 4.350 -0.001 0.000 0.270 409 T C 1.870 176.655 174.700 0.141 0.000 1.107 409 T CA 1.359 63.514 62.100 0.091 0.000 1.118 409 T CB -0.567 68.284 68.868 -0.029 0.000 0.889 409 T HN 0.774 nan 8.240 nan 0.000 0.506 410 A N 1.774 124.668 122.820 0.124 0.000 2.186 410 A HA -0.040 4.280 4.320 -0.001 0.000 0.219 410 A C 2.320 179.951 177.584 0.078 0.000 1.159 410 A CA 1.649 53.756 52.037 0.117 0.000 0.680 410 A CB -0.801 18.255 19.000 0.094 0.000 0.787 410 A HN 0.658 nan 8.150 nan 0.000 0.467 411 K N -0.249 120.163 120.400 0.020 0.000 2.074 411 K HA -0.202 4.117 4.320 -0.001 0.000 0.209 411 K C 1.557 178.133 176.600 -0.039 0.000 1.048 411 K CA 2.115 58.343 56.287 -0.098 0.000 0.926 411 K CB -0.125 32.118 32.500 -0.428 0.000 0.713 411 K HN 0.614 nan 8.250 nan 0.000 0.444 412 T N -3.878 110.734 114.554 0.095 0.000 3.041 412 T HA 0.177 4.527 4.350 -0.001 0.000 0.276 412 T C -0.102 174.742 174.700 0.239 0.000 0.948 412 T CA -0.624 61.573 62.100 0.162 0.000 0.885 412 T CB 0.444 69.466 68.868 0.256 0.000 1.175 412 T HN 0.068 nan 8.240 nan 0.000 0.529 413 F N 1.910 121.918 119.950 0.096 0.000 3.159 413 F HA 0.467 4.994 4.527 -0.001 0.000 0.394 413 F C -2.815 173.053 175.800 0.112 0.000 1.214 413 F CA -2.972 55.094 58.000 0.110 0.000 1.241 413 F CB 1.764 40.837 39.000 0.123 0.000 2.238 413 F HN -0.193 nan 8.300 nan 0.000 0.658 414 P HA -0.123 nan 4.420 nan 0.000 0.216 414 P C 0.593 178.020 177.300 0.211 0.000 1.150 414 P CA 1.593 64.833 63.100 0.232 0.000 0.843 414 P CB 0.359 32.163 31.700 0.174 0.000 0.787 415 D N -2.663 117.910 120.400 0.289 0.000 2.370 415 D HA -0.013 4.626 4.640 -0.001 0.000 0.230 415 D C 1.283 177.503 176.300 -0.133 0.000 1.143 415 D CA -0.180 53.913 54.000 0.155 0.000 0.834 415 D CB -0.811 40.121 40.800 0.220 0.000 0.944 415 D HN 0.182 nan 8.370 nan 0.000 0.504 416 Y N 0.780 120.683 120.300 -0.661 0.000 2.069 416 Y HA -0.330 4.220 4.550 -0.000 0.000 0.278 416 Y C 1.544 177.059 175.900 -0.643 0.000 1.175 416 Y CA 1.763 59.112 58.100 -1.251 0.000 1.134 416 Y CB -0.422 37.230 38.460 -1.348 0.000 0.965 416 Y HN -0.079 nan 8.280 nan 0.000 0.498 417 F N 0.461 120.209 119.950 -0.337 0.000 2.234 417 F HA -0.123 4.404 4.527 -0.000 0.000 0.299 417 F C 2.596 178.250 175.800 -0.244 0.000 1.087 417 F CA 1.624 59.445 58.000 -0.299 0.000 1.340 417 F CB -0.593 38.366 39.000 -0.069 0.000 1.031 417 F HN 0.159 nan 8.300 nan 0.000 0.500 418 E N 0.440 120.619 120.200 -0.035 0.000 2.072 418 E HA -0.183 4.166 4.350 -0.001 0.000 0.191 418 E C 1.977 178.510 176.600 -0.111 0.000 0.985 418 E CA 1.113 57.492 56.400 -0.035 0.000 0.801 418 E CB -0.050 29.652 29.700 0.003 0.000 0.750 418 E HN 0.373 nan 8.360 nan 0.000 0.452 419 Q N 0.357 120.042 119.800 -0.191 0.000 2.119 419 Q HA -0.124 4.216 4.340 -0.001 0.000 0.201 419 Q C 2.366 178.182 176.000 -0.308 0.000 0.972 419 Q CA 0.707 56.362 55.803 -0.247 0.000 0.847 419 Q CB -0.473 28.157 28.738 -0.179 0.000 0.903 419 Q HN 0.266 nan 8.270 nan 0.000 0.433 420 L N 0.757 121.802 121.223 -0.297 0.000 2.083 420 L HA -0.056 4.284 4.340 -0.001 0.000 0.209 420 L C 2.099 178.918 176.870 -0.085 0.000 1.083 420 L CA 2.018 56.775 54.840 -0.137 0.000 0.752 420 L CB -0.747 41.131 42.059 -0.303 0.000 0.899 420 L HN 0.108 nan 8.230 nan 0.000 0.433 421 A N -0.395 122.377 122.820 -0.080 0.000 1.969 421 A HA -0.219 4.101 4.320 -0.001 0.000 0.218 421 A C 2.523 180.075 177.584 -0.054 0.000 1.169 421 A CA 1.524 53.540 52.037 -0.035 0.000 0.635 421 A CB -0.686 18.306 19.000 -0.013 0.000 0.810 421 A HN 0.531 nan 8.150 nan 0.000 0.445 422 R N 0.494 120.940 120.500 -0.090 0.000 2.120 422 R HA -0.111 4.229 4.340 -0.001 0.000 0.234 422 R C 1.708 177.954 176.300 -0.090 0.000 1.123 422 R CA 1.897 57.941 56.100 -0.092 0.000 0.975 422 R CB -0.411 29.815 30.300 -0.123 0.000 0.866 422 R HN 0.714 nan 8.270 nan 0.000 0.446 423 I N -1.915 118.594 120.570 -0.101 0.000 3.883 423 I HA 0.225 4.395 4.170 -0.001 0.000 0.326 423 I C -0.241 175.855 176.117 -0.034 0.000 1.283 423 I CA -0.278 60.978 61.300 -0.073 0.000 1.161 423 I CB 0.604 38.553 38.000 -0.083 0.000 1.012 423 I HN -0.164 nan 8.210 nan 0.000 0.421 424 S N 2.768 118.453 115.700 -0.025 0.000 2.499 424 S HA 0.363 4.833 4.470 -0.001 0.000 0.275 424 S C -0.083 174.511 174.600 -0.010 0.000 1.257 424 S CA -0.479 57.717 58.200 -0.007 0.000 1.050 424 S CB 0.669 63.873 63.200 0.006 0.000 0.937 424 S HN 0.305 nan 8.310 nan 0.000 0.490 425 Q N 1.188 120.983 119.800 -0.008 0.000 2.387 425 Q HA 0.556 4.896 4.340 -0.001 0.000 0.273 425 Q C 0.423 176.421 176.000 -0.003 0.000 1.089 425 Q CA -0.717 55.081 55.803 -0.009 0.000 0.824 425 Q CB 1.802 30.533 28.738 -0.013 0.000 1.367 425 Q HN 0.652 nan 8.270 nan 0.000 0.443 426 A N 0.266 123.085 122.820 -0.002 0.000 2.132 426 A HA 0.470 4.789 4.320 -0.001 0.000 0.213 426 A C 0.656 178.241 177.584 0.002 0.000 1.154 426 A CA 1.198 53.236 52.037 0.002 0.000 0.753 426 A CB 0.233 19.235 19.000 0.002 0.000 0.826 426 A HN 0.641 nan 8.150 nan 0.000 0.469 427 A N 0.000 122.819 122.820 -0.002 0.000 2.254 427 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 427 A CA 0.000 52.035 52.037 -0.002 0.000 0.836 427 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 427 A HN 0.000 nan 8.150 nan 0.000 0.486