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 1kta_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASSSFKAADL QLEMTQKPHK KPGPGEPLVF GKTFTDHMLM VEWNDKGWGQ DATA SEQUENCE PRIQPFQNLT LHPASSSLHY SLQLFEGMKA FKGKDQQVRL FRPWLNMDRM DATA SEQUENCE LRSAMRLCLP SFDKLELLEC IRRLIEVDKD WVPDAAGTSL YVRPVLIGNE DATA SEQUENCE PSLGVSQPRR ALLFVILCPV GAYFPGGSVT PVSLLADPAF IRAWVGGVGN DATA SEQUENCE YKLGGNYGPT VLVQQEALKR GCEQVLWLYG PDHQLTEVGT MNIFVYWTHE DATA SEQUENCE DGVLELVTPP LNGVILPGVV RQSLLDMAQT WGEFRVVERT ITMKQLLRAL DATA SEQUENCE EEGRVREVFG SGTACQVCPV HRILYKDRNL HIPTMENGPE LILRFQKELK DATA SEQUENCE EIQYGIRAHE WMFPV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.600 177.584 0.027 0.000 1.274 1 A CA 0.000 52.052 52.037 0.024 0.000 0.836 1 A CB 0.000 19.016 19.000 0.027 0.000 0.831 2 S N 0.580 116.299 115.700 0.032 0.000 2.685 2 S HA 0.727 5.201 4.470 0.007 0.000 0.282 2 S C 0.141 174.797 174.600 0.093 0.000 1.159 2 S CA 0.077 58.303 58.200 0.044 0.000 0.833 2 S CB 1.850 65.057 63.200 0.011 0.000 1.151 2 S HN 1.132 nan 8.310 nan 0.000 0.485 3 S N 1.926 117.703 115.700 0.128 0.000 4.085 3 S HA 0.462 4.937 4.470 0.007 0.000 0.189 3 S C -0.502 174.301 174.600 0.339 0.000 1.392 3 S CA 0.026 58.373 58.200 0.245 0.000 0.972 3 S CB -1.218 62.118 63.200 0.227 0.000 1.482 3 S HN 0.664 nan 8.310 nan 0.000 0.446 4 S N 1.792 117.623 115.700 0.219 0.000 2.543 4 S HA 0.594 5.068 4.470 0.007 0.000 0.274 4 S C -0.450 174.062 174.600 -0.146 0.000 1.149 4 S CA -1.047 57.079 58.200 -0.122 0.000 0.866 4 S CB 0.461 63.461 63.200 -0.334 0.000 1.111 4 S HN 0.374 nan 8.310 nan 0.000 0.457 5 F N 2.122 121.931 119.950 -0.235 0.000 2.490 5 F HA 0.732 5.263 4.527 0.006 0.000 0.336 5 F C 0.422 176.172 175.800 -0.083 0.000 1.178 5 F CA -0.324 57.618 58.000 -0.097 0.000 1.301 5 F CB 0.377 39.262 39.000 -0.192 0.000 1.175 5 F HN 0.245 nan 8.300 nan 0.000 0.593 6 K N 1.135 121.627 120.400 0.153 0.000 2.316 6 K HA 0.474 4.799 4.320 0.007 0.000 0.251 6 K C 0.194 176.869 176.600 0.125 0.000 0.934 6 K CA -0.572 55.759 56.287 0.072 0.000 0.802 6 K CB 1.807 34.340 32.500 0.054 0.000 1.171 6 K HN 0.788 nan 8.250 nan 0.000 0.426 7 A N 1.592 124.468 122.820 0.092 0.000 2.304 7 A HA -0.124 4.200 4.320 0.007 0.000 0.203 7 A C 1.086 178.710 177.584 0.067 0.000 1.309 7 A CA 1.398 53.487 52.037 0.087 0.000 0.814 7 A CB -0.946 18.094 19.000 0.067 0.000 0.744 7 A HN 0.613 nan 8.150 nan 0.000 0.521 8 A N 0.465 123.329 122.820 0.072 0.000 2.478 8 A HA 0.130 4.454 4.320 0.007 0.000 0.239 8 A C 0.244 177.860 177.584 0.053 0.000 1.480 8 A CA -0.249 51.823 52.037 0.058 0.000 1.308 8 A CB -0.654 18.385 19.000 0.066 0.000 0.899 8 A HN 0.470 nan 8.150 nan 0.000 0.600 9 D N 0.578 121.005 120.400 0.045 0.000 2.899 9 D HA -0.117 4.527 4.640 0.007 0.000 0.254 9 D C 0.462 176.774 176.300 0.021 0.000 1.320 9 D CA 0.594 54.610 54.000 0.027 0.000 0.929 9 D CB 0.229 41.040 40.800 0.018 0.000 1.148 9 D HN 0.505 nan 8.370 nan 0.000 0.571 10 L N 4.372 125.607 121.223 0.020 0.000 4.283 10 L HA -0.175 4.169 4.340 0.007 0.000 0.255 10 L C 0.020 176.897 176.870 0.011 0.000 1.549 10 L CA 0.278 55.129 54.840 0.019 0.000 1.038 10 L CB -0.834 41.236 42.059 0.019 0.000 1.429 10 L HN 0.384 nan 8.230 nan 0.000 0.438 11 Q N -0.122 119.685 119.800 0.012 0.000 0.749 11 Q HA -0.236 4.108 4.340 0.007 0.000 0.182 11 Q C -0.610 175.392 176.000 0.004 0.000 1.126 11 Q CA 1.591 57.398 55.803 0.008 0.000 0.197 11 Q CB -0.622 28.122 28.738 0.010 0.000 5.540 11 Q HN 0.513 nan 8.270 nan 0.000 0.300 12 L N -0.276 120.948 121.223 0.002 0.000 2.334 12 L HA 0.636 4.980 4.340 0.007 0.000 0.276 12 L C -0.800 176.080 176.870 0.016 0.000 1.014 12 L CA -0.254 54.586 54.840 0.000 0.000 0.815 12 L CB 2.013 44.059 42.059 -0.022 0.000 1.268 12 L HN 0.628 nan 8.230 nan 0.000 0.428 13 E N 5.026 125.250 120.200 0.040 0.000 2.183 13 E HA 0.286 4.640 4.350 0.007 0.000 0.250 13 E C -0.917 175.751 176.600 0.113 0.000 0.901 13 E CA -0.792 55.640 56.400 0.053 0.000 0.741 13 E CB 0.730 30.454 29.700 0.039 0.000 1.182 13 E HN 0.661 nan 8.360 nan 0.000 0.425 14 M N 2.111 121.772 119.600 0.101 0.000 2.248 14 M HA 0.051 4.535 4.480 0.007 0.000 0.337 14 M C 0.734 177.162 176.300 0.213 0.000 1.121 14 M CA 0.327 55.743 55.300 0.193 0.000 1.155 14 M CB 0.733 33.395 32.600 0.102 0.000 1.514 14 M HN 0.450 nan 8.290 nan 0.000 0.452 15 T N 2.157 116.901 114.554 0.316 0.000 2.918 15 T HA 0.094 4.448 4.350 0.007 0.000 0.302 15 T C 0.740 175.463 174.700 0.038 0.000 1.045 15 T CA -0.020 62.099 62.100 0.030 0.000 1.114 15 T CB 0.382 69.121 68.868 -0.214 0.000 0.965 15 T HN 0.537 nan 8.240 nan 0.000 0.540 16 Q N 2.996 122.799 119.800 0.005 0.000 2.186 16 Q HA 0.261 4.605 4.340 0.007 0.000 0.241 16 Q C -0.169 175.835 176.000 0.006 0.000 0.849 16 Q CA 0.009 55.820 55.803 0.013 0.000 1.053 16 Q CB 0.587 29.333 28.738 0.012 0.000 1.146 16 Q HN 0.575 nan 8.270 nan 0.000 0.475 17 K N 1.108 121.502 120.400 -0.011 0.000 3.302 17 K HA 0.204 4.528 4.320 0.007 0.000 0.186 17 K C -2.861 173.728 176.600 -0.020 0.000 1.232 17 K CA -0.834 55.454 56.287 0.001 0.000 0.756 17 K CB 0.914 33.422 32.500 0.012 0.000 1.076 17 K HN -0.012 nan 8.250 nan 0.000 0.544 18 P HA -0.097 nan 4.420 nan 0.000 0.264 18 P C -0.610 176.759 177.300 0.115 0.000 1.179 18 P CA 0.504 63.616 63.100 0.019 0.000 0.763 18 P CB 0.366 32.111 31.700 0.075 0.000 0.806 19 H N 0.394 119.586 119.070 0.203 0.000 2.546 19 H HA 0.209 4.770 4.556 0.007 0.000 0.365 19 H C 0.624 176.076 175.328 0.206 0.000 1.220 19 H CA -0.765 55.407 56.048 0.207 0.000 1.386 19 H CB 0.801 30.729 29.762 0.276 0.000 1.510 19 H HN 0.294 nan 8.280 nan 0.000 0.591 20 K N 2.089 122.646 120.400 0.261 0.000 2.312 20 K HA 0.063 4.387 4.320 0.007 0.000 0.287 20 K C -0.522 176.107 176.600 0.049 0.000 1.062 20 K CA -0.520 55.825 56.287 0.096 0.000 0.934 20 K CB 0.461 32.994 32.500 0.056 0.000 1.027 20 K HN 0.371 nan 8.250 nan 0.000 0.478 21 K N 4.483 124.763 120.400 -0.201 0.000 2.436 21 K HA 0.071 4.395 4.320 0.007 0.000 0.275 21 K C -2.441 174.068 176.600 -0.150 0.000 0.999 21 K CA -1.241 54.785 56.287 -0.434 0.000 0.980 21 K CB 0.315 32.451 32.500 -0.607 0.000 0.919 21 K HN 0.375 nan 8.250 nan 0.000 0.484 22 P HA -0.108 nan 4.420 nan 0.000 0.255 22 P C -0.165 177.107 177.300 -0.047 0.000 1.151 22 P CA 0.428 63.518 63.100 -0.016 0.000 0.767 22 P CB 0.295 32.002 31.700 0.010 0.000 0.736 23 G N 5.245 114.024 108.800 -0.034 0.000 2.690 23 G HA2 0.033 3.998 3.960 0.007 0.000 0.239 23 G HA3 0.033 3.998 3.960 0.007 0.000 0.239 23 G C -1.323 173.560 174.900 -0.030 0.000 1.233 23 G CA -0.955 44.124 45.100 -0.036 0.000 0.847 23 G HN 0.337 nan 8.290 nan 0.000 0.588 24 P HA -0.120 nan 4.420 nan 0.000 0.218 24 P C 1.852 179.144 177.300 -0.014 0.000 1.146 24 P CA 1.573 64.660 63.100 -0.022 0.000 0.820 24 P CB 0.067 31.755 31.700 -0.020 0.000 0.778 25 G N 0.180 108.972 108.800 -0.013 0.000 2.894 25 G HA2 -0.189 3.775 3.960 0.007 0.000 0.203 25 G HA3 -0.189 3.775 3.960 0.007 0.000 0.203 25 G C 0.215 175.112 174.900 -0.005 0.000 1.173 25 G CA -0.051 45.044 45.100 -0.008 0.000 0.854 25 G HN 0.163 nan 8.290 nan 0.000 0.510 26 E N 0.212 120.408 120.200 -0.006 0.000 1.821 26 E HA -0.182 4.172 4.350 0.007 0.000 0.172 26 E C -1.767 174.835 176.600 0.002 0.000 1.277 26 E CA 0.781 57.181 56.400 -0.000 0.000 0.613 26 E CB -0.719 28.985 29.700 0.006 0.000 1.032 26 E HN 0.561 nan 8.360 nan 0.000 0.289 27 P HA 0.233 nan 4.420 nan 0.000 0.198 27 P C -0.086 177.204 177.300 -0.017 0.000 1.881 27 P CA -0.356 62.740 63.100 -0.007 0.000 1.084 27 P CB 0.078 31.771 31.700 -0.011 0.000 1.818 28 L N 1.770 122.987 121.223 -0.011 0.000 2.407 28 L HA 0.233 4.577 4.340 0.007 0.000 0.282 28 L C 0.248 177.099 176.870 -0.033 0.000 1.110 28 L CA -0.440 54.386 54.840 -0.023 0.000 0.863 28 L CB 0.796 42.854 42.059 -0.001 0.000 1.207 28 L HN -0.013 nan 8.230 nan 0.000 0.454 29 V N 4.377 124.255 119.914 -0.060 0.000 2.398 29 V HA 0.193 4.317 4.120 0.007 0.000 0.286 29 V C 0.126 176.183 176.094 -0.062 0.000 1.026 29 V CA -0.742 61.526 62.300 -0.053 0.000 0.868 29 V CB 1.558 33.346 31.823 -0.059 0.000 0.982 29 V HN 0.406 nan 8.190 nan 0.000 0.443 30 F N 4.550 124.401 119.950 -0.165 0.000 2.604 30 F HA 0.352 4.883 4.527 0.007 0.000 0.393 30 F C 1.408 177.082 175.800 -0.210 0.000 1.043 30 F CA 1.557 59.440 58.000 -0.194 0.000 1.227 30 F CB 0.283 39.166 39.000 -0.196 0.000 1.016 30 F HN 0.882 nan 8.300 nan 0.000 0.556 31 G N 4.559 112.806 108.800 -0.922 0.000 2.203 31 G HA2 -0.342 3.622 3.960 0.007 0.000 0.263 31 G HA3 -0.342 3.622 3.960 0.007 0.000 0.263 31 G C 1.086 175.696 174.900 -0.483 0.000 1.012 31 G CA 0.538 45.204 45.100 -0.724 0.000 0.749 31 G HN 0.621 nan 8.290 nan 0.000 0.512 32 K N -0.747 119.349 120.400 -0.507 0.000 2.365 32 K HA 0.131 4.455 4.320 0.007 0.000 0.195 32 K C 0.773 176.993 176.600 -0.634 0.000 1.079 32 K CA 0.794 56.853 56.287 -0.380 0.000 0.979 32 K CB 0.540 32.926 32.500 -0.191 0.000 0.929 32 K HN 0.360 nan 8.250 nan 0.000 0.523 33 T N 1.617 115.676 114.554 -0.824 0.000 2.807 33 T HA 0.528 4.882 4.350 0.007 0.000 0.279 33 T C -0.572 173.495 174.700 -1.056 0.000 0.993 33 T CA -0.440 61.232 62.100 -0.714 0.000 0.970 33 T CB 0.685 69.363 68.868 -0.317 0.000 0.950 33 T HN -0.199 nan 8.240 nan 0.000 0.441 34 F N 1.349 121.023 119.950 -0.460 0.000 2.507 34 F HA 0.571 5.102 4.527 0.007 0.000 0.327 34 F C 1.361 176.651 175.800 -0.849 0.000 1.068 34 F CA -1.093 56.529 58.000 -0.630 0.000 0.965 34 F CB 1.268 39.667 39.000 -1.001 0.000 1.192 34 F HN 0.532 nan 8.300 nan 0.000 0.476 35 T N -2.957 111.141 114.554 -0.759 0.000 2.770 35 T HA 0.144 4.498 4.350 0.007 0.000 0.281 35 T C 0.651 174.899 174.700 -0.753 0.000 0.981 35 T CA -0.614 60.572 62.100 -1.523 0.000 0.955 35 T CB 0.697 68.799 68.868 -1.276 0.000 1.060 35 T HN 0.525 nan 8.240 nan 0.000 0.531 36 D N 0.079 120.070 120.400 -0.682 0.000 2.219 36 D HA 0.016 4.660 4.640 0.007 0.000 0.205 36 D C 0.357 176.325 176.300 -0.553 0.000 0.970 36 D CA 1.399 55.086 54.000 -0.522 0.000 0.851 36 D CB -0.072 40.562 40.800 -0.277 0.000 0.943 36 D HN 0.648 nan 8.370 nan 0.000 0.488 37 H N -1.313 117.730 119.070 -0.045 0.000 2.797 37 H HA 0.571 5.132 4.556 0.008 0.000 0.362 37 H C 0.170 175.533 175.328 0.059 0.000 1.183 37 H CA -0.889 55.171 56.048 0.021 0.000 1.197 37 H CB 1.769 31.532 29.762 0.003 0.000 1.835 37 H HN -0.169 nan 8.280 nan 0.000 0.567 38 M N 0.669 120.347 119.600 0.130 0.000 2.569 38 M HA 0.533 5.017 4.480 0.007 0.000 0.279 38 M C -1.911 174.401 176.300 0.019 0.000 1.253 38 M CA -1.255 54.076 55.300 0.052 0.000 0.867 38 M CB 2.585 35.140 32.600 -0.075 0.000 1.727 38 M HN 0.443 nan 8.290 nan 0.000 0.467 39 L N 2.198 123.422 121.223 0.002 0.000 2.334 39 L HA 0.840 5.184 4.340 0.007 0.000 0.275 39 L C -1.407 175.442 176.870 -0.034 0.000 1.036 39 L CA -0.178 54.639 54.840 -0.039 0.000 0.807 39 L CB 1.941 43.955 42.059 -0.075 0.000 1.231 39 L HN 0.973 nan 8.230 nan 0.000 0.438 40 M N 4.438 123.994 119.600 -0.074 0.000 2.322 40 M HA 0.684 5.168 4.480 0.007 0.000 0.286 40 M C -1.980 174.254 176.300 -0.110 0.000 1.111 40 M CA -0.283 54.984 55.300 -0.054 0.000 0.941 40 M CB 2.047 34.612 32.600 -0.059 0.000 1.671 40 M HN 0.297 nan 8.290 nan 0.000 0.470 41 V N 3.246 123.100 119.914 -0.099 0.000 2.623 41 V HA 0.528 4.652 4.120 0.007 0.000 0.304 41 V C -0.849 175.352 176.094 0.178 0.000 1.054 41 V CA -0.842 61.399 62.300 -0.098 0.000 0.882 41 V CB 2.007 33.503 31.823 -0.544 0.000 1.002 41 V HN 0.810 nan 8.190 nan 0.000 0.424 42 E N 2.426 122.764 120.200 0.229 0.000 2.214 42 E HA 0.476 4.830 4.350 0.007 0.000 0.274 42 E C -1.536 175.264 176.600 0.333 0.000 0.977 42 E CA -0.586 55.961 56.400 0.245 0.000 0.827 42 E CB 2.821 32.589 29.700 0.113 0.000 1.130 42 E HN 0.680 nan 8.360 nan 0.000 0.394 43 W N 3.415 124.657 121.300 -0.096 0.000 2.819 43 W HA 0.297 4.960 4.660 0.006 0.000 0.337 43 W C -0.925 175.444 176.519 -0.250 0.000 1.077 43 W CA -0.207 56.912 57.345 -0.376 0.000 1.226 43 W CB 1.052 29.837 29.460 -1.125 0.000 1.419 43 W HN 0.696 nan 8.180 nan 0.000 0.502 44 N N 1.023 119.110 118.700 -1.021 0.000 3.587 44 N HA 0.191 4.935 4.740 0.007 0.000 0.339 44 N C 0.549 175.319 175.510 -1.234 0.000 1.636 44 N CA 0.137 52.608 53.050 -0.965 0.000 0.788 44 N CB 0.125 38.358 38.487 -0.423 0.000 2.205 44 N HN 0.454 nan 8.380 nan 0.000 0.600 45 D N 0.095 120.085 120.400 -0.683 0.000 2.123 45 D HA -0.217 4.428 4.640 0.007 0.000 0.196 45 D C 0.762 176.831 176.300 -0.384 0.000 0.992 45 D CA 1.321 55.035 54.000 -0.476 0.000 0.833 45 D CB -0.059 40.576 40.800 -0.274 0.000 0.954 45 D HN 0.549 nan 8.370 nan 0.000 0.455 46 K N 0.625 120.825 120.400 -0.333 0.000 2.365 46 K HA 0.184 4.508 4.320 0.007 0.000 0.199 46 K C 1.275 177.746 176.600 -0.215 0.000 1.045 46 K CA 0.563 56.727 56.287 -0.206 0.000 0.962 46 K CB 0.325 32.742 32.500 -0.138 0.000 0.759 46 K HN 0.397 nan 8.250 nan 0.000 0.469 47 G N 0.724 109.249 108.800 -0.458 0.000 2.416 47 G HA2 -0.214 3.750 3.960 0.007 0.000 0.203 47 G HA3 -0.214 3.750 3.960 0.007 0.000 0.203 47 G C -1.599 173.158 174.900 -0.238 0.000 1.227 47 G CA -0.779 44.081 45.100 -0.400 0.000 1.041 47 G HN 0.226 nan 8.290 nan 0.000 0.546 48 W N 1.765 123.234 121.300 0.281 0.000 2.304 48 W HA 0.502 5.167 4.660 0.008 0.000 0.313 48 W C 1.202 177.837 176.519 0.194 0.000 1.323 48 W CA 0.526 58.093 57.345 0.369 0.000 1.223 48 W CB 0.936 30.705 29.460 0.516 0.000 1.237 48 W HN 0.896 nan 8.180 nan 0.000 0.535 49 G N 1.948 110.997 108.800 0.416 0.000 2.553 49 G HA2 0.252 4.216 3.960 0.007 0.000 0.278 49 G HA3 0.252 4.216 3.960 0.007 0.000 0.278 49 G C -0.647 174.392 174.900 0.233 0.000 1.349 49 G CA -0.793 44.446 45.100 0.233 0.000 1.037 49 G HN 0.505 nan 8.290 nan 0.000 0.508 50 Q N 0.340 120.220 119.800 0.135 0.000 2.293 50 Q HA 0.252 4.596 4.340 0.007 0.000 0.251 50 Q C -2.283 173.737 176.000 0.034 0.000 0.930 50 Q CA -1.467 54.399 55.803 0.105 0.000 0.893 50 Q CB 1.191 29.974 28.738 0.074 0.000 1.215 50 Q HN 0.236 nan 8.270 nan 0.000 0.425 51 P HA 0.057 nan 4.420 nan 0.000 0.269 51 P C -0.961 176.301 177.300 -0.063 0.000 1.209 51 P CA 0.040 63.063 63.100 -0.128 0.000 0.776 51 P CB 0.607 32.243 31.700 -0.106 0.000 0.876 52 R N 2.291 122.743 120.500 -0.080 0.000 2.621 52 R HA 0.557 4.901 4.340 0.007 0.000 0.284 52 R C -1.160 175.118 176.300 -0.038 0.000 0.998 52 R CA -0.706 55.369 56.100 -0.042 0.000 0.895 52 R CB 1.237 31.517 30.300 -0.033 0.000 1.195 52 R HN 0.433 nan 8.270 nan 0.000 0.450 53 I N 5.167 125.729 120.570 -0.014 0.000 2.339 53 I HA 0.234 4.408 4.170 0.007 0.000 0.290 53 I C -0.179 175.964 176.117 0.044 0.000 0.994 53 I CA -0.362 60.943 61.300 0.008 0.000 1.191 53 I CB 1.623 39.618 38.000 -0.007 0.000 1.343 53 I HN 0.611 nan 8.210 nan 0.000 0.458 54 Q N 6.895 126.731 119.800 0.060 0.000 2.544 54 Q HA 0.653 4.997 4.340 0.007 0.000 0.291 54 Q C -2.933 173.105 176.000 0.064 0.000 1.068 54 Q CA -2.372 53.467 55.803 0.060 0.000 0.785 54 Q CB 2.026 30.756 28.738 -0.014 0.000 1.481 54 Q HN 0.173 nan 8.270 nan 0.000 0.430 55 P HA 0.001 nan 4.420 nan 0.000 0.269 55 P C -1.022 176.225 177.300 -0.088 0.000 1.215 55 P CA -0.080 62.939 63.100 -0.135 0.000 0.780 55 P CB 0.192 31.825 31.700 -0.111 0.000 0.898 56 F N 3.590 123.403 119.950 -0.227 0.000 2.602 56 F HA 0.050 4.581 4.527 0.007 0.000 0.385 56 F C 0.804 176.537 175.800 -0.111 0.000 1.063 56 F CA 1.094 59.011 58.000 -0.139 0.000 1.233 56 F CB 0.082 39.045 39.000 -0.063 0.000 1.067 56 F HN 0.291 nan 8.300 nan 0.000 0.564 57 Q N 4.031 123.557 119.800 -0.458 0.000 2.590 57 Q HA 0.405 4.750 4.340 0.007 0.000 0.295 57 Q C -1.480 174.272 176.000 -0.414 0.000 0.973 57 Q CA -1.382 54.256 55.803 -0.275 0.000 0.768 57 Q CB 1.037 29.670 28.738 -0.174 0.000 1.479 57 Q HN 0.465 nan 8.270 nan 0.000 0.419 58 N N 0.406 118.951 118.700 -0.259 0.000 2.444 58 N HA 0.347 5.091 4.740 0.007 0.000 0.255 58 N C -0.440 174.896 175.510 -0.290 0.000 1.255 58 N CA -0.012 52.877 53.050 -0.269 0.000 0.933 58 N CB 0.501 38.891 38.487 -0.162 0.000 1.143 58 N HN 0.432 nan 8.380 nan 0.000 0.453 59 L N 0.402 121.440 121.223 -0.309 0.000 2.379 59 L HA 0.358 4.703 4.340 0.007 0.000 0.269 59 L C 0.485 177.247 176.870 -0.180 0.000 1.084 59 L CA -0.349 54.315 54.840 -0.294 0.000 0.802 59 L CB 1.100 42.937 42.059 -0.370 0.000 1.175 59 L HN 0.312 nan 8.230 nan 0.000 0.448 60 T N 3.795 118.266 114.554 -0.137 0.000 2.809 60 T HA 0.588 4.942 4.350 0.007 0.000 0.296 60 T C -0.400 174.269 174.700 -0.053 0.000 1.015 60 T CA -0.350 61.699 62.100 -0.084 0.000 0.954 60 T CB 0.480 69.308 68.868 -0.067 0.000 0.950 60 T HN 0.256 nan 8.240 nan 0.000 0.450 61 L N 2.969 124.171 121.223 -0.036 0.000 2.365 61 L HA 0.466 4.810 4.340 0.007 0.000 0.273 61 L C 0.429 177.325 176.870 0.043 0.000 1.000 61 L CA -1.235 53.611 54.840 0.010 0.000 0.819 61 L CB 1.684 43.745 42.059 0.003 0.000 1.284 61 L HN 0.606 nan 8.230 nan 0.000 0.418 62 H N 4.382 123.446 119.070 -0.011 0.000 2.928 62 H HA 0.048 4.608 4.556 0.007 0.000 0.338 62 H C -1.916 173.420 175.328 0.014 0.000 1.047 62 H CA -0.870 55.175 56.048 -0.005 0.000 1.435 62 H CB 1.741 31.497 29.762 -0.009 0.000 1.428 62 H HN 0.358 nan 8.280 nan 0.000 0.590 63 P HA -0.094 nan 4.420 nan 0.000 0.221 63 P C 0.487 177.868 177.300 0.136 0.000 1.145 63 P CA 1.676 64.713 63.100 -0.106 0.000 0.795 63 P CB 0.192 31.774 31.700 -0.198 0.000 0.775 64 A N -1.305 121.646 122.820 0.219 0.000 2.345 64 A HA 0.150 4.474 4.320 0.007 0.000 0.225 64 A C 0.992 178.594 177.584 0.029 0.000 1.243 64 A CA -0.061 52.001 52.037 0.042 0.000 0.875 64 A CB -0.829 18.214 19.000 0.072 0.000 0.929 64 A HN 0.111 nan 8.150 nan 0.000 0.502 65 S N 1.195 117.021 115.700 0.210 0.000 2.784 65 S HA 0.010 4.484 4.470 0.007 0.000 0.322 65 S C 1.645 176.327 174.600 0.136 0.000 1.234 65 S CA 0.459 58.747 58.200 0.146 0.000 1.064 65 S CB 0.095 63.376 63.200 0.135 0.000 0.787 65 S HN 0.838 nan 8.310 nan 0.000 0.506 66 S N 3.866 119.622 115.700 0.095 0.000 2.440 66 S HA -0.178 4.296 4.470 0.007 0.000 0.240 66 S C 2.003 176.677 174.600 0.124 0.000 1.014 66 S CA 1.254 59.529 58.200 0.126 0.000 0.980 66 S CB -0.860 62.450 63.200 0.183 0.000 0.775 66 S HN 1.004 nan 8.310 nan 0.000 0.499 67 S N 2.098 117.866 115.700 0.112 0.000 2.419 67 S HA 0.080 4.554 4.470 0.007 0.000 0.233 67 S C 1.656 176.293 174.600 0.062 0.000 1.016 67 S CA 0.960 59.218 58.200 0.097 0.000 0.974 67 S CB -0.657 62.602 63.200 0.098 0.000 0.786 67 S HN 0.583 nan 8.310 nan 0.000 0.492 68 L N -0.367 120.885 121.223 0.048 0.000 2.556 68 L HA 0.275 4.619 4.340 0.007 0.000 0.226 68 L C 2.454 179.186 176.870 -0.231 0.000 1.089 68 L CA 0.415 55.221 54.840 -0.057 0.000 0.864 68 L CB -0.287 41.730 42.059 -0.070 0.000 1.067 68 L HN 0.387 nan 8.230 nan 0.000 0.477 69 H N -1.447 117.445 119.070 -0.297 0.000 2.506 69 H HA 0.107 4.667 4.556 0.007 0.000 0.289 69 H C 0.545 175.489 175.328 -0.639 0.000 1.009 69 H CA 0.883 56.566 56.048 -0.609 0.000 1.303 69 H CB 0.797 29.903 29.762 -1.094 0.000 1.453 69 H HN 0.222 nan 8.280 nan 0.000 0.526 70 Y N 0.135 120.537 120.300 0.170 0.000 2.716 70 Y HA 0.263 4.817 4.550 0.007 0.000 0.260 70 Y C 0.868 176.819 175.900 0.085 0.000 1.141 70 Y CA -0.767 57.399 58.100 0.109 0.000 1.168 70 Y CB 0.539 39.056 38.460 0.096 0.000 1.189 70 Y HN -0.086 nan 8.280 nan 0.000 0.549 71 S N 1.034 116.826 115.700 0.154 0.000 3.559 71 S HA -0.197 4.277 4.470 0.007 0.000 0.369 71 S C -0.002 174.677 174.600 0.131 0.000 0.987 71 S CA 0.121 58.397 58.200 0.127 0.000 1.187 71 S CB -1.324 61.952 63.200 0.127 0.000 0.914 71 S HN 0.482 nan 8.310 nan 0.000 0.480 72 L N 2.437 123.741 121.223 0.135 0.000 2.399 72 L HA 0.287 4.632 4.340 0.007 0.000 0.257 72 L C 0.572 177.502 176.870 0.101 0.000 1.236 72 L CA 0.090 54.997 54.840 0.112 0.000 1.144 72 L CB -0.222 41.909 42.059 0.120 0.000 1.379 72 L HN 0.556 nan 8.230 nan 0.000 0.414 73 Q N 3.148 123.011 119.800 0.104 0.000 2.320 73 Q HA 0.722 5.066 4.340 0.007 0.000 0.272 73 Q C -1.508 174.579 176.000 0.146 0.000 1.023 73 Q CA -1.079 54.794 55.803 0.115 0.000 0.855 73 Q CB 2.567 31.375 28.738 0.117 0.000 1.367 73 Q HN 0.288 nan 8.270 nan 0.000 0.406 74 L N -0.818 120.496 121.223 0.151 0.000 2.479 74 L HA 0.938 5.282 4.340 0.007 0.000 0.255 74 L C -1.201 175.813 176.870 0.240 0.000 1.026 74 L CA -0.857 54.095 54.840 0.187 0.000 0.842 74 L CB 1.725 43.835 42.059 0.086 0.000 1.444 74 L HN 0.770 nan 8.230 nan 0.000 0.409 75 F N -2.158 117.775 119.950 -0.028 0.000 2.745 75 F HA 0.954 5.485 4.527 0.007 0.000 0.316 75 F C -0.851 174.914 175.800 -0.058 0.000 1.155 75 F CA -0.602 57.347 58.000 -0.085 0.000 0.937 75 F CB 1.336 40.275 39.000 -0.102 0.000 1.361 75 F HN 0.592 nan 8.300 nan 0.000 0.472 76 E N -0.319 119.903 120.200 0.037 0.000 2.445 76 E HA 0.718 5.072 4.350 0.007 0.000 0.273 76 E C -1.312 175.298 176.600 0.015 0.000 0.961 76 E CA -0.984 55.359 56.400 -0.094 0.000 0.807 76 E CB 2.126 31.764 29.700 -0.104 0.000 1.362 76 E HN 1.083 nan 8.360 nan 0.000 0.453 77 G N 0.995 109.760 108.800 -0.058 0.000 2.711 77 G HA2 0.589 4.553 3.960 0.007 0.000 0.288 77 G HA3 0.589 4.553 3.960 0.007 0.000 0.288 77 G C -0.646 174.179 174.900 -0.125 0.000 1.451 77 G CA -0.516 44.511 45.100 -0.123 0.000 1.186 77 G HN 0.322 nan 8.290 nan 0.000 0.560 78 M N 0.336 119.745 119.600 -0.317 0.000 2.721 78 M HA 0.756 5.241 4.480 0.007 0.000 0.271 78 M C -1.750 174.466 176.300 -0.140 0.000 1.259 78 M CA -1.120 54.114 55.300 -0.111 0.000 0.835 78 M CB 2.265 34.803 32.600 -0.103 0.000 1.689 78 M HN 0.223 nan 8.290 nan 0.000 0.470 79 K N 0.577 120.959 120.400 -0.029 0.000 2.328 79 K HA 0.888 5.212 4.320 0.007 0.000 0.246 79 K C -1.403 175.049 176.600 -0.246 0.000 0.955 79 K CA -0.791 55.373 56.287 -0.204 0.000 0.817 79 K CB 2.653 34.901 32.500 -0.419 0.000 1.208 79 K HN 0.801 nan 8.250 nan 0.000 0.432 80 A N 2.339 124.947 122.820 -0.352 0.000 2.330 80 A HA 0.757 5.081 4.320 0.007 0.000 0.327 80 A C -1.349 176.007 177.584 -0.381 0.000 1.155 80 A CA -0.542 51.397 52.037 -0.164 0.000 0.803 80 A CB 0.267 19.239 19.000 -0.045 0.000 1.208 80 A HN 0.539 nan 8.150 nan 0.000 0.477 81 F N 0.739 120.671 119.950 -0.030 0.000 2.520 81 F HA 0.558 5.089 4.527 0.006 0.000 0.322 81 F C 0.357 176.156 175.800 -0.002 0.000 1.103 81 F CA -0.536 57.398 58.000 -0.109 0.000 0.926 81 F CB 2.429 41.155 39.000 -0.457 0.000 1.154 81 F HN 0.544 nan 8.300 nan 0.000 0.453 82 K N 1.675 122.241 120.400 0.276 0.000 2.293 82 K HA 0.634 4.958 4.320 0.007 0.000 0.267 82 K C 0.192 177.001 176.600 0.348 0.000 1.010 82 K CA -0.395 56.041 56.287 0.247 0.000 0.875 82 K CB 1.033 33.644 32.500 0.185 0.000 1.106 82 K HN 0.834 nan 8.250 nan 0.000 0.450 83 G N 2.366 111.329 108.800 0.272 0.000 2.616 83 G HA2 0.052 4.016 3.960 0.007 0.000 0.268 83 G HA3 0.052 4.016 3.960 0.007 0.000 0.268 83 G C 0.312 175.316 174.900 0.173 0.000 1.213 83 G CA -0.484 44.778 45.100 0.270 0.000 0.926 83 G HN 0.684 nan 8.290 nan 0.000 0.523 84 K N -0.127 120.350 120.400 0.128 0.000 2.148 84 K HA -0.098 4.226 4.320 0.007 0.000 0.204 84 K C 1.976 178.617 176.600 0.069 0.000 1.050 84 K CA 1.573 57.906 56.287 0.077 0.000 0.942 84 K CB -0.165 32.365 32.500 0.050 0.000 0.724 84 K HN 0.749 nan 8.250 nan 0.000 0.446 85 D N 0.173 120.618 120.400 0.076 0.000 2.403 85 D HA -0.184 4.460 4.640 0.007 0.000 0.227 85 D C 0.848 177.185 176.300 0.062 0.000 0.995 85 D CA 0.613 54.651 54.000 0.062 0.000 0.928 85 D CB 0.005 40.843 40.800 0.064 0.000 0.887 85 D HN 0.085 nan 8.370 nan 0.000 0.529 86 Q N -2.288 117.558 119.800 0.076 0.000 2.305 86 Q HA -0.289 4.055 4.340 0.007 0.000 0.203 86 Q C -0.645 175.401 176.000 0.076 0.000 0.663 86 Q CA 1.224 57.071 55.803 0.074 0.000 1.389 86 Q CB -1.604 27.165 28.738 0.052 0.000 1.566 86 Q HN 0.482 nan 8.270 nan 0.000 0.755 87 Q N -0.179 119.669 119.800 0.081 0.000 2.293 87 Q HA 0.565 4.909 4.340 0.007 0.000 0.251 87 Q C -1.006 175.050 176.000 0.094 0.000 0.930 87 Q CA -0.054 55.792 55.803 0.072 0.000 0.893 87 Q CB 1.560 30.335 28.738 0.061 0.000 1.215 87 Q HN 0.199 nan 8.270 nan 0.000 0.425 88 V N 4.737 124.700 119.914 0.081 0.000 2.481 88 V HA 0.587 4.712 4.120 0.007 0.000 0.286 88 V C -0.177 175.975 176.094 0.097 0.000 1.042 88 V CA -0.486 61.873 62.300 0.098 0.000 0.928 88 V CB 1.400 33.273 31.823 0.082 0.000 0.986 88 V HN 0.700 nan 8.190 nan 0.000 0.462 89 R N 4.119 124.706 120.500 0.145 0.000 2.651 89 R HA 0.637 4.981 4.340 0.007 0.000 0.278 89 R C -1.609 174.842 176.300 0.251 0.000 1.010 89 R CA -0.850 55.352 56.100 0.169 0.000 0.896 89 R CB 2.180 32.579 30.300 0.165 0.000 1.211 89 R HN 0.515 nan 8.270 nan 0.000 0.456 90 L N 2.436 123.807 121.223 0.246 0.000 2.307 90 L HA 0.416 4.760 4.340 0.007 0.000 0.282 90 L C -0.497 176.518 176.870 0.241 0.000 1.051 90 L CA -0.682 54.286 54.840 0.214 0.000 0.804 90 L CB 0.830 42.945 42.059 0.094 0.000 1.197 90 L HN 0.494 nan 8.230 nan 0.000 0.431 91 F N 4.319 124.353 119.950 0.139 0.000 2.413 91 F HA 0.284 4.815 4.527 0.007 0.000 0.359 91 F C 0.799 176.570 175.800 -0.048 0.000 1.122 91 F CA -0.623 57.425 58.000 0.080 0.000 1.160 91 F CB -0.131 38.954 39.000 0.142 0.000 1.146 91 F HN 0.465 nan 8.300 nan 0.000 0.514 92 R N 4.827 125.031 120.500 -0.494 0.000 3.225 92 R HA -0.179 4.165 4.340 0.007 0.000 0.245 92 R C -1.976 174.103 176.300 -0.368 0.000 0.928 92 R CA 0.552 56.414 56.100 -0.397 0.000 0.632 92 R CB -1.569 28.246 30.300 -0.809 0.000 1.038 92 R HN 0.539 nan 8.270 nan 0.000 0.461 93 P HA -0.213 nan 4.420 nan 0.000 0.219 93 P C 1.205 178.221 177.300 -0.474 0.000 1.146 93 P CA 1.260 63.993 63.100 -0.611 0.000 0.808 93 P CB -0.209 30.966 31.700 -0.874 0.000 0.779 94 W N 0.090 121.264 121.300 -0.210 0.000 2.342 94 W HA -0.077 4.586 4.660 0.004 0.000 0.297 94 W C 2.324 178.759 176.519 -0.141 0.000 1.213 94 W CA 0.450 57.694 57.345 -0.167 0.000 1.251 94 W CB -1.391 27.988 29.460 -0.134 0.000 1.136 94 W HN -0.033 nan 8.180 nan 0.000 0.526 95 L N 0.533 121.811 121.223 0.091 0.000 2.083 95 L HA -0.223 4.121 4.340 0.007 0.000 0.209 95 L C 2.257 179.104 176.870 -0.039 0.000 1.083 95 L CA 1.212 56.049 54.840 -0.005 0.000 0.752 95 L CB -0.884 41.133 42.059 -0.071 0.000 0.899 95 L HN 0.028 nan 8.230 nan 0.000 0.433 96 N N -0.342 118.316 118.700 -0.070 0.000 2.188 96 N HA -0.134 4.610 4.740 0.007 0.000 0.184 96 N C 1.858 177.342 175.510 -0.044 0.000 1.018 96 N CA 1.196 54.202 53.050 -0.074 0.000 0.858 96 N CB -0.030 38.394 38.487 -0.106 0.000 0.989 96 N HN 0.293 nan 8.380 nan 0.000 0.426 97 M N 1.158 120.736 119.600 -0.037 0.000 2.099 97 M HA -0.087 4.397 4.480 0.007 0.000 0.262 97 M C 1.292 177.606 176.300 0.023 0.000 1.067 97 M CA 1.223 56.539 55.300 0.027 0.000 1.124 97 M CB -1.072 31.541 32.600 0.021 0.000 1.353 97 M HN -0.020 nan 8.290 nan 0.000 0.410 98 D N -0.015 120.385 120.400 0.000 0.000 2.116 98 D HA -0.182 4.462 4.640 0.007 0.000 0.193 98 D C 2.110 178.395 176.300 -0.024 0.000 0.998 98 D CA 1.236 55.221 54.000 -0.024 0.000 0.836 98 D CB -0.363 40.425 40.800 -0.020 0.000 0.951 98 D HN 0.332 nan 8.370 nan 0.000 0.449 99 R N -0.097 120.390 120.500 -0.021 0.000 2.092 99 R HA -0.033 4.311 4.340 0.007 0.000 0.231 99 R C 2.329 178.636 176.300 0.013 0.000 1.119 99 R CA 0.878 56.966 56.100 -0.020 0.000 0.970 99 R CB -0.199 30.070 30.300 -0.052 0.000 0.864 99 R HN 0.155 nan 8.270 nan 0.000 0.440 100 M N 0.122 119.740 119.600 0.030 0.000 2.117 100 M HA -0.165 4.319 4.480 0.007 0.000 0.262 100 M C 1.862 178.232 176.300 0.117 0.000 1.065 100 M CA 1.418 56.774 55.300 0.093 0.000 1.114 100 M CB 0.002 32.701 32.600 0.165 0.000 1.361 100 M HN 0.260 nan 8.290 nan 0.000 0.408 101 L N 0.371 121.605 121.223 0.018 0.000 2.093 101 L HA -0.127 4.217 4.340 0.007 0.000 0.208 101 L C 2.373 179.196 176.870 -0.078 0.000 1.085 101 L CA 1.703 56.446 54.840 -0.162 0.000 0.755 101 L CB -0.506 41.345 42.059 -0.346 0.000 0.904 101 L HN 0.234 nan 8.230 nan 0.000 0.435 102 R N -1.443 119.050 120.500 -0.011 0.000 2.075 102 R HA -0.100 4.245 4.340 0.007 0.000 0.232 102 R C 2.282 178.618 176.300 0.059 0.000 1.126 102 R CA 1.466 57.601 56.100 0.058 0.000 0.963 102 R CB -0.440 29.945 30.300 0.141 0.000 0.858 102 R HN 0.344 nan 8.270 nan 0.000 0.435 103 S N 0.826 116.583 115.700 0.096 0.000 2.368 103 S HA -0.152 4.323 4.470 0.007 0.000 0.225 103 S C 2.082 176.634 174.600 -0.080 0.000 1.030 103 S CA 1.267 59.479 58.200 0.021 0.000 0.999 103 S CB -0.184 63.057 63.200 0.068 0.000 0.844 103 S HN 0.474 nan 8.310 nan 0.000 0.459 104 A N 1.900 124.711 122.820 -0.014 0.000 1.908 104 A HA -0.110 4.214 4.320 0.007 0.000 0.218 104 A C 2.093 179.625 177.584 -0.085 0.000 1.181 104 A CA 1.534 53.564 52.037 -0.010 0.000 0.627 104 A CB -0.535 18.513 19.000 0.080 0.000 0.818 104 A HN 0.374 nan 8.150 nan 0.000 0.445 105 M N -1.116 118.417 119.600 -0.112 0.000 2.229 105 M HA -0.049 4.435 4.480 0.007 0.000 0.264 105 M C 2.057 178.251 176.300 -0.177 0.000 1.063 105 M CA 1.516 56.739 55.300 -0.128 0.000 1.114 105 M CB -1.236 31.300 32.600 -0.107 0.000 1.387 105 M HN 0.449 nan 8.290 nan 0.000 0.420 106 R N 0.961 121.282 120.500 -0.299 0.000 2.148 106 R HA 0.019 4.363 4.340 0.007 0.000 0.227 106 R C 1.466 177.607 176.300 -0.264 0.000 1.103 106 R CA 1.170 57.014 56.100 -0.427 0.000 0.983 106 R CB -0.478 29.212 30.300 -1.018 0.000 0.874 106 R HN 0.405 nan 8.270 nan 0.000 0.451 107 L N -0.598 120.510 121.223 -0.191 0.000 2.741 107 L HA 0.148 4.492 4.340 0.007 0.000 0.237 107 L C -0.025 176.800 176.870 -0.075 0.000 1.178 107 L CA -0.354 54.424 54.840 -0.104 0.000 0.973 107 L CB 0.091 42.114 42.059 -0.060 0.000 1.255 107 L HN 0.213 nan 8.230 nan 0.000 0.498 108 C N 0.803 120.047 119.300 -0.093 0.000 4.235 108 C HA -0.192 4.272 4.460 0.007 0.000 0.301 108 C C 0.839 175.768 174.990 -0.103 0.000 1.409 108 C CA 0.089 59.058 59.018 -0.082 0.000 2.024 108 C CB -3.161 24.547 27.740 -0.052 0.000 1.286 108 C HN 0.373 nan 8.230 nan 0.000 0.746 109 L N 1.642 122.792 121.223 -0.121 0.000 2.352 109 L HA 0.560 4.904 4.340 0.007 0.000 0.269 109 L C -1.443 175.259 176.870 -0.280 0.000 1.034 109 L CA -1.798 52.933 54.840 -0.182 0.000 0.806 109 L CB 0.761 42.772 42.059 -0.080 0.000 1.244 109 L HN -0.006 nan 8.230 nan 0.000 0.447 110 P HA -0.018 nan 4.420 nan 0.000 0.264 110 P C -0.405 176.871 177.300 -0.040 0.000 1.193 110 P CA 0.050 62.754 63.100 -0.660 0.000 0.763 110 P CB 1.109 31.670 31.700 -1.898 0.000 0.810 111 S N 2.889 118.578 115.700 -0.019 0.000 2.584 111 S HA 0.524 4.998 4.470 0.007 0.000 0.270 111 S C -0.303 174.469 174.600 0.287 0.000 1.346 111 S CA -0.338 57.861 58.200 -0.001 0.000 1.018 111 S CB -0.473 62.683 63.200 -0.073 0.000 0.899 111 S HN 0.396 nan 8.310 nan 0.000 0.542 112 F N 0.185 120.173 119.950 0.064 0.000 2.685 112 F HA 0.517 5.048 4.527 0.006 0.000 0.315 112 F C -0.767 174.871 175.800 -0.270 0.000 1.126 112 F CA -1.400 56.481 58.000 -0.198 0.000 0.950 112 F CB 0.676 39.416 39.000 -0.432 0.000 1.360 112 F HN 0.404 nan 8.300 nan 0.000 0.469 113 D N 1.791 122.034 120.400 -0.262 0.000 2.325 113 D HA 0.154 4.798 4.640 0.007 0.000 0.251 113 D C 0.505 176.762 176.300 -0.072 0.000 1.196 113 D CA 0.036 53.911 54.000 -0.210 0.000 0.866 113 D CB 1.462 42.126 40.800 -0.228 0.000 1.101 113 D HN 0.710 nan 8.370 nan 0.000 0.476 114 K N 2.942 123.301 120.400 -0.069 0.000 2.103 114 K HA -0.104 4.220 4.320 0.007 0.000 0.207 114 K C 1.923 178.541 176.600 0.030 0.000 1.048 114 K CA 0.933 57.248 56.287 0.046 0.000 0.930 114 K CB 0.185 32.681 32.500 -0.005 0.000 0.716 114 K HN 0.517 nan 8.250 nan 0.000 0.444 115 L N 0.923 122.148 121.223 0.004 0.000 2.141 115 L HA -0.142 4.202 4.340 0.007 0.000 0.209 115 L C 2.265 179.132 176.870 -0.004 0.000 1.094 115 L CA 0.855 55.707 54.840 0.020 0.000 0.763 115 L CB -0.304 41.784 42.059 0.047 0.000 0.908 115 L HN 0.180 nan 8.230 nan 0.000 0.437 116 E N 0.091 120.256 120.200 -0.058 0.000 2.072 116 E HA -0.194 4.160 4.350 0.007 0.000 0.190 116 E C 2.122 178.727 176.600 0.007 0.000 0.982 116 E CA 0.896 57.254 56.400 -0.071 0.000 0.803 116 E CB -0.273 29.282 29.700 -0.243 0.000 0.755 116 E HN 0.262 nan 8.360 nan 0.000 0.453 117 L N 1.152 122.376 121.223 0.002 0.000 2.046 117 L HA -0.130 4.214 4.340 0.007 0.000 0.208 117 L C 2.269 179.131 176.870 -0.014 0.000 1.077 117 L CA 1.188 56.076 54.840 0.081 0.000 0.747 117 L CB -0.704 41.359 42.059 0.007 0.000 0.896 117 L HN 0.105 nan 8.230 nan 0.000 0.432 118 L N -0.231 120.951 121.223 -0.068 0.000 2.012 118 L HA -0.198 4.146 4.340 0.007 0.000 0.210 118 L C 2.481 179.304 176.870 -0.077 0.000 1.073 118 L CA 2.158 56.882 54.840 -0.192 0.000 0.748 118 L CB -0.981 40.860 42.059 -0.364 0.000 0.891 118 L HN 0.461 nan 8.230 nan 0.000 0.431 119 E N -0.768 119.446 120.200 0.023 0.000 2.077 119 E HA -0.201 4.153 4.350 0.007 0.000 0.193 119 E C 2.220 178.865 176.600 0.074 0.000 0.989 119 E CA 1.912 58.375 56.400 0.104 0.000 0.800 119 E CB -0.743 29.019 29.700 0.103 0.000 0.746 119 E HN 0.615 nan 8.360 nan 0.000 0.452 120 C N 0.039 119.372 119.300 0.055 0.000 2.425 120 C HA -0.023 4.441 4.460 0.007 0.000 0.277 120 C C 2.650 177.641 174.990 0.003 0.000 1.280 120 C CA 0.595 59.633 59.018 0.034 0.000 1.744 120 C CB -0.989 26.773 27.740 0.036 0.000 1.989 120 C HN 0.472 nan 8.230 nan 0.000 0.491 121 I N 0.263 120.822 120.570 -0.018 0.000 2.315 121 I HA -0.189 3.986 4.170 0.007 0.000 0.248 121 I C 2.913 179.038 176.117 0.013 0.000 1.117 121 I CA 1.242 62.521 61.300 -0.036 0.000 1.404 121 I CB -0.589 37.355 38.000 -0.092 0.000 1.071 121 I HN 0.343 nan 8.210 nan 0.000 0.419 122 R N 1.072 121.612 120.500 0.067 0.000 2.083 122 R HA -0.172 4.172 4.340 0.007 0.000 0.237 122 R C 2.449 178.793 176.300 0.073 0.000 1.137 122 R CA 1.422 57.605 56.100 0.138 0.000 0.951 122 R CB -0.097 30.361 30.300 0.263 0.000 0.851 122 R HN 0.240 nan 8.270 nan 0.000 0.434 123 R N 0.661 121.193 120.500 0.052 0.000 2.096 123 R HA -0.147 4.198 4.340 0.007 0.000 0.235 123 R C 2.309 178.614 176.300 0.007 0.000 1.127 123 R CA 0.859 56.974 56.100 0.025 0.000 0.968 123 R CB -0.917 29.395 30.300 0.020 0.000 0.861 123 R HN 0.262 nan 8.270 nan 0.000 0.440 124 L N 1.209 122.436 121.223 0.006 0.000 2.017 124 L HA -0.096 4.249 4.340 0.007 0.000 0.208 124 L C 2.166 179.046 176.870 0.017 0.000 1.073 124 L CA 1.597 56.438 54.840 0.002 0.000 0.745 124 L CB -0.419 41.640 42.059 -0.001 0.000 0.894 124 L HN 0.041 nan 8.230 nan 0.000 0.432 125 I N -0.507 120.079 120.570 0.027 0.000 2.286 125 I HA -0.282 3.893 4.170 0.007 0.000 0.248 125 I C 2.516 178.665 176.117 0.054 0.000 1.115 125 I CA 1.546 62.872 61.300 0.044 0.000 1.392 125 I CB -0.444 37.582 38.000 0.044 0.000 1.065 125 I HN 0.455 nan 8.210 nan 0.000 0.418 126 E N 1.114 121.337 120.200 0.039 0.000 2.058 126 E HA -0.218 4.136 4.350 0.007 0.000 0.194 126 E C 2.322 178.935 176.600 0.023 0.000 0.997 126 E CA 1.825 58.243 56.400 0.031 0.000 0.801 126 E CB 0.072 29.784 29.700 0.019 0.000 0.746 126 E HN 0.239 nan 8.360 nan 0.000 0.450 127 V N 1.571 121.477 119.914 -0.013 0.000 2.287 127 V HA -0.236 3.889 4.120 0.007 0.000 0.248 127 V C 1.318 177.423 176.094 0.019 0.000 1.053 127 V CA 2.181 64.438 62.300 -0.071 0.000 1.027 127 V CB -0.341 31.353 31.823 -0.216 0.000 0.646 127 V HN 0.302 nan 8.190 nan 0.000 0.447 128 D N -0.537 119.924 120.400 0.102 0.000 2.395 128 D HA 0.033 4.677 4.640 0.007 0.000 0.226 128 D C 1.874 178.355 176.300 0.302 0.000 1.146 128 D CA 0.045 54.215 54.000 0.285 0.000 0.830 128 D CB -0.008 40.920 40.800 0.214 0.000 0.958 128 D HN 0.640 nan 8.370 nan 0.000 0.501 129 K N 0.302 120.803 120.400 0.169 0.000 2.173 129 K HA -0.209 4.115 4.320 0.007 0.000 0.207 129 K C 0.809 177.493 176.600 0.140 0.000 1.046 129 K CA 1.253 57.621 56.287 0.135 0.000 0.929 129 K CB -0.077 32.472 32.500 0.082 0.000 0.720 129 K HN -0.152 nan 8.250 nan 0.000 0.453 130 D N 0.027 120.501 120.400 0.122 0.000 2.351 130 D HA -0.106 4.538 4.640 0.007 0.000 0.216 130 D C 0.874 177.137 176.300 -0.061 0.000 0.968 130 D CA 0.801 54.806 54.000 0.007 0.000 0.899 130 D CB -0.166 40.594 40.800 -0.067 0.000 0.907 130 D HN 0.441 nan 8.370 nan 0.000 0.514 131 W N 0.298 121.618 121.300 0.033 0.000 3.003 131 W HA 0.127 4.791 4.660 0.006 0.000 0.257 131 W C 0.314 176.843 176.519 0.017 0.000 1.308 131 W CA -0.032 57.329 57.345 0.025 0.000 1.529 131 W CB 0.133 29.612 29.460 0.033 0.000 1.115 131 W HN -0.320 nan 8.180 nan 0.000 0.659 132 V N 5.166 125.208 119.914 0.213 0.000 2.397 132 V HA 0.064 4.189 4.120 0.007 0.000 0.262 132 V C -1.192 174.965 176.094 0.105 0.000 1.047 132 V CA -1.661 60.724 62.300 0.142 0.000 1.003 132 V CB -0.526 31.364 31.823 0.112 0.000 1.037 132 V HN -0.210 nan 8.190 nan 0.000 0.480 133 P HA 0.131 nan 4.420 nan 0.000 0.271 133 P C -0.364 177.005 177.300 0.115 0.000 1.233 133 P CA 0.073 63.225 63.100 0.086 0.000 0.789 133 P CB 0.899 32.648 31.700 0.083 0.000 0.951 134 D N -2.072 118.386 120.400 0.097 0.000 2.538 134 D HA 0.178 4.822 4.640 0.007 0.000 0.241 134 D C 0.391 176.732 176.300 0.068 0.000 1.297 134 D CA -0.295 53.776 54.000 0.118 0.000 0.804 134 D CB -0.400 40.462 40.800 0.102 0.000 1.122 134 D HN 0.352 nan 8.370 nan 0.000 0.519 135 A N 0.863 123.714 122.820 0.051 0.000 2.406 135 A HA 0.603 4.927 4.320 0.007 0.000 0.243 135 A C 0.861 178.445 177.584 0.000 0.000 1.082 135 A CA 0.059 52.107 52.037 0.018 0.000 0.786 135 A CB 0.061 19.075 19.000 0.024 0.000 1.029 135 A HN 0.488 nan 8.150 nan 0.000 0.495 136 A N 0.193 122.986 122.820 -0.044 0.000 2.580 136 A HA 0.440 4.764 4.320 0.007 0.000 0.244 136 A C 1.635 179.216 177.584 -0.006 0.000 1.045 136 A CA 0.900 52.882 52.037 -0.093 0.000 0.761 136 A CB -1.130 17.829 19.000 -0.068 0.000 0.962 136 A HN 2.775 nan 8.150 nan 0.000 0.512 137 G N 2.233 111.034 108.800 0.002 0.000 2.179 137 G HA2 -0.167 3.797 3.960 0.007 0.000 0.257 137 G HA3 -0.167 3.797 3.960 0.007 0.000 0.257 137 G C 0.477 175.529 174.900 0.252 0.000 1.010 137 G CA 1.391 46.603 45.100 0.188 0.000 0.736 137 G HN 2.205 nan 8.290 nan 0.000 0.513 138 T N -2.373 112.335 114.554 0.255 0.000 2.948 138 T HA 0.898 5.252 4.350 0.007 0.000 0.285 138 T C 0.127 174.965 174.700 0.231 0.000 1.019 138 T CA 0.522 62.744 62.100 0.203 0.000 1.013 138 T CB 2.559 71.508 68.868 0.136 0.000 1.117 138 T HN 1.800 nan 8.240 nan 0.000 0.533 139 S N 0.184 115.936 115.700 0.087 0.000 2.655 139 S HA 0.596 5.070 4.470 0.007 0.000 0.266 139 S C -1.868 172.693 174.600 -0.065 0.000 1.149 139 S CA -1.107 57.039 58.200 -0.089 0.000 0.818 139 S CB 1.028 63.991 63.200 -0.394 0.000 1.130 139 S HN 1.000 nan 8.310 nan 0.000 0.476 140 L N 1.852 122.993 121.223 -0.137 0.000 2.305 140 L HA 0.652 4.996 4.340 0.007 0.000 0.284 140 L C -1.334 175.507 176.870 -0.049 0.000 1.013 140 L CA -0.499 54.314 54.840 -0.045 0.000 0.819 140 L CB 1.102 43.150 42.059 -0.019 0.000 1.227 140 L HN 0.809 nan 8.230 nan 0.000 0.417 141 Y N 4.861 125.084 120.300 -0.129 0.000 2.313 141 Y HA 0.587 5.142 4.550 0.008 0.000 0.332 141 Y C -0.729 175.124 175.900 -0.078 0.000 1.071 141 Y CA -0.378 57.660 58.100 -0.103 0.000 1.169 141 Y CB 1.202 39.573 38.460 -0.149 0.000 1.192 141 Y HN 0.378 nan 8.280 nan 0.000 0.487 142 V N 7.541 127.135 119.914 -0.533 0.000 2.417 142 V HA 0.452 4.576 4.120 0.007 0.000 0.291 142 V C -0.643 175.126 176.094 -0.541 0.000 1.024 142 V CA -0.872 61.200 62.300 -0.382 0.000 0.861 142 V CB 1.327 32.993 31.823 -0.261 0.000 0.985 142 V HN 0.592 nan 8.190 nan 0.000 0.436 143 R N 6.819 127.151 120.500 -0.280 0.000 2.402 143 R HA 0.523 4.867 4.340 0.007 0.000 0.290 143 R C -3.072 173.138 176.300 -0.151 0.000 1.321 143 R CA -2.179 53.817 56.100 -0.174 0.000 1.283 143 R CB 1.193 31.504 30.300 0.017 0.000 1.111 143 R HN 0.387 nan 8.270 nan 0.000 0.578 144 P HA 0.290 nan 4.420 nan 0.000 0.282 144 P C -1.093 176.042 177.300 -0.275 0.000 1.249 144 P CA -0.491 62.467 63.100 -0.237 0.000 0.806 144 P CB 1.521 33.103 31.700 -0.196 0.000 0.984 145 V N 2.970 122.586 119.914 -0.497 0.000 2.932 145 V HA 0.452 4.576 4.120 0.007 0.000 0.307 145 V C -0.989 174.856 176.094 -0.415 0.000 1.147 145 V CA -0.598 61.386 62.300 -0.527 0.000 0.951 145 V CB 2.245 33.398 31.823 -1.116 0.000 1.031 145 V HN 0.324 nan 8.190 nan 0.000 0.426 146 L N 6.260 127.393 121.223 -0.150 0.000 2.409 146 L HA 0.836 5.180 4.340 0.007 0.000 0.272 146 L C -0.767 176.134 176.870 0.052 0.000 0.980 146 L CA -0.187 54.644 54.840 -0.015 0.000 0.826 146 L CB 1.576 43.670 42.059 0.059 0.000 1.268 146 L HN 0.707 nan 8.230 nan 0.000 0.407 147 I N 0.942 121.576 120.570 0.107 0.000 2.828 147 I HA 0.904 5.078 4.170 0.007 0.000 0.302 147 I C 0.319 176.502 176.117 0.111 0.000 1.101 147 I CA -0.901 60.471 61.300 0.120 0.000 1.031 147 I CB 2.120 40.219 38.000 0.164 0.000 1.231 147 I HN 0.675 nan 8.210 nan 0.000 0.427 148 G N 1.516 110.375 108.800 0.099 0.000 2.539 148 G HA2 0.299 4.263 3.960 0.007 0.000 0.258 148 G HA3 0.299 4.263 3.960 0.007 0.000 0.258 148 G C -0.232 174.733 174.900 0.108 0.000 1.202 148 G CA -0.200 44.958 45.100 0.096 0.000 0.851 148 G HN 0.795 nan 8.290 nan 0.000 0.556 149 N N -0.615 118.149 118.700 0.106 0.000 2.527 149 N HA 0.018 4.762 4.740 0.007 0.000 0.279 149 N C -0.541 175.002 175.510 0.056 0.000 1.571 149 N CA -0.311 52.792 53.050 0.088 0.000 0.858 149 N CB 0.499 39.041 38.487 0.090 0.000 1.422 149 N HN 0.398 nan 8.380 nan 0.000 0.491 150 E N 1.450 121.681 120.200 0.051 0.000 2.290 150 E HA 0.181 4.535 4.350 0.007 0.000 0.277 150 E C -2.207 174.362 176.600 -0.052 0.000 1.035 150 E CA -1.437 54.964 56.400 0.002 0.000 0.873 150 E CB 1.246 30.965 29.700 0.032 0.000 1.029 150 E HN 0.252 nan 8.360 nan 0.000 0.419 151 P HA 0.082 nan 4.420 nan 0.000 0.214 151 P C -0.651 176.495 177.300 -0.256 0.000 1.826 151 P CA -0.078 62.771 63.100 -0.418 0.000 0.977 151 P CB 0.108 31.184 31.700 -1.040 0.000 1.930 152 S N 1.085 116.723 115.700 -0.102 0.000 2.540 152 S HA 0.380 4.855 4.470 0.007 0.000 0.275 152 S C 0.604 175.197 174.600 -0.012 0.000 1.123 152 S CA -0.731 57.440 58.200 -0.049 0.000 0.907 152 S CB 1.111 64.294 63.200 -0.027 0.000 1.081 152 S HN 0.070 nan 8.310 nan 0.000 0.476 153 L N 3.174 124.399 121.223 0.003 0.000 2.591 153 L HA 0.294 4.638 4.340 0.007 0.000 0.228 153 L C 1.602 178.600 176.870 0.213 0.000 1.133 153 L CA 0.116 55.005 54.840 0.082 0.000 0.880 153 L CB -0.644 41.434 42.059 0.033 0.000 1.033 153 L HN 0.796 nan 8.230 nan 0.000 0.450 154 G N 0.377 109.235 108.800 0.097 0.000 2.441 154 G HA2 0.290 4.254 3.960 0.007 0.000 0.243 154 G HA3 0.290 4.254 3.960 0.007 0.000 0.243 154 G C -0.190 174.682 174.900 -0.046 0.000 1.281 154 G CA -0.311 44.800 45.100 0.019 0.000 0.854 154 G HN -0.089 nan 8.290 nan 0.000 0.560 155 V N 2.662 122.422 119.914 -0.258 0.000 2.370 155 V HA 0.468 4.592 4.120 0.007 0.000 0.257 155 V C 0.461 176.453 176.094 -0.170 0.000 1.064 155 V CA 0.367 62.401 62.300 -0.444 0.000 0.975 155 V CB -0.597 30.888 31.823 -0.563 0.000 1.067 155 V HN 1.086 nan 8.190 nan 0.000 0.485 156 S N 3.001 118.660 115.700 -0.068 0.000 2.661 156 S HA 0.413 4.887 4.470 0.007 0.000 0.268 156 S C -0.839 173.768 174.600 0.013 0.000 1.162 156 S CA -0.967 57.218 58.200 -0.026 0.000 0.817 156 S CB 1.540 64.730 63.200 -0.016 0.000 1.141 156 S HN 0.571 nan 8.310 nan 0.000 0.477 157 Q N 1.431 121.240 119.800 0.014 0.000 2.255 157 Q HA 0.320 4.664 4.340 0.007 0.000 0.280 157 Q C -2.339 173.699 176.000 0.064 0.000 1.068 157 Q CA -1.240 54.581 55.803 0.030 0.000 0.911 157 Q CB -0.036 28.717 28.738 0.025 0.000 1.157 157 Q HN 0.387 nan 8.270 nan 0.000 0.380 158 P HA 0.045 nan 4.420 nan 0.000 0.272 158 P C -0.522 176.914 177.300 0.227 0.000 1.223 158 P CA -0.122 63.053 63.100 0.126 0.000 0.784 158 P CB 0.690 32.465 31.700 0.124 0.000 0.923 159 R N 0.969 121.576 120.500 0.179 0.000 2.397 159 R HA 0.219 4.563 4.340 0.007 0.000 0.241 159 R C 0.515 176.823 176.300 0.014 0.000 0.914 159 R CA 0.034 56.202 56.100 0.113 0.000 1.071 159 R CB 0.591 30.877 30.300 -0.024 0.000 1.116 159 R HN 0.465 nan 8.270 nan 0.000 0.524 160 R N 0.398 121.019 120.500 0.203 0.000 2.548 160 R HA 0.583 4.928 4.340 0.007 0.000 0.280 160 R C -1.894 174.581 176.300 0.292 0.000 1.061 160 R CA -0.287 55.911 56.100 0.164 0.000 0.915 160 R CB 2.005 32.319 30.300 0.023 0.000 1.210 160 R HN 0.074 nan 8.270 nan 0.000 0.442 161 A N 3.375 126.406 122.820 0.352 0.000 2.566 161 A HA 0.747 5.071 4.320 0.007 0.000 0.292 161 A C -2.069 175.627 177.584 0.186 0.000 1.112 161 A CA -0.669 51.484 52.037 0.194 0.000 0.707 161 A CB 1.943 20.958 19.000 0.025 0.000 1.302 161 A HN 0.543 nan 8.150 nan 0.000 0.409 162 L N 0.650 121.985 121.223 0.187 0.000 2.410 162 L HA 0.760 5.104 4.340 0.007 0.000 0.270 162 L C -1.549 175.481 176.870 0.267 0.000 0.983 162 L CA -0.396 54.582 54.840 0.229 0.000 0.822 162 L CB 1.699 43.871 42.059 0.189 0.000 1.285 162 L HN 0.756 nan 8.230 nan 0.000 0.409 163 L N 5.766 127.145 121.223 0.260 0.000 2.313 163 L HA 0.747 5.091 4.340 0.007 0.000 0.283 163 L C -1.365 175.557 176.870 0.087 0.000 1.013 163 L CA -0.533 54.363 54.840 0.093 0.000 0.816 163 L CB 1.136 43.176 42.059 -0.030 0.000 1.236 163 L HN 0.747 nan 8.230 nan 0.000 0.419 164 F N 3.426 123.307 119.950 -0.116 0.000 2.643 164 F HA 0.859 5.390 4.527 0.006 0.000 0.314 164 F C -1.656 174.065 175.800 -0.130 0.000 1.096 164 F CA -1.100 56.816 58.000 -0.141 0.000 0.953 164 F CB 1.463 40.380 39.000 -0.138 0.000 1.345 164 F HN 0.029 nan 8.300 nan 0.000 0.468 165 V N 3.192 123.120 119.914 0.023 0.000 2.686 165 V HA 0.630 4.754 4.120 0.007 0.000 0.306 165 V C -0.326 175.808 176.094 0.065 0.000 1.065 165 V CA -0.716 61.554 62.300 -0.051 0.000 0.894 165 V CB 1.737 33.505 31.823 -0.092 0.000 1.004 165 V HN 0.942 nan 8.190 nan 0.000 0.424 166 I N 2.353 122.976 120.570 0.089 0.000 2.892 166 I HA 0.802 4.976 4.170 0.007 0.000 0.306 166 I C -1.356 174.850 176.117 0.149 0.000 1.078 166 I CA -1.073 60.342 61.300 0.191 0.000 1.032 166 I CB 2.405 40.596 38.000 0.318 0.000 1.229 166 I HN 0.410 nan 8.210 nan 0.000 0.435 167 L N 3.220 124.544 121.223 0.167 0.000 2.362 167 L HA 0.688 5.032 4.340 0.007 0.000 0.271 167 L C -1.141 175.739 176.870 0.015 0.000 1.002 167 L CA -0.571 54.302 54.840 0.054 0.000 0.818 167 L CB 2.102 44.151 42.059 -0.017 0.000 1.298 167 L HN 0.664 nan 8.230 nan 0.000 0.420 168 C N 2.124 121.399 119.300 -0.040 0.000 2.431 168 C HA 0.506 4.970 4.460 0.007 0.000 0.321 168 C C -2.526 172.395 174.990 -0.115 0.000 1.202 168 C CA -1.386 57.512 59.018 -0.200 0.000 1.398 168 C CB 2.152 29.682 27.740 -0.349 0.000 2.047 168 C HN 0.440 nan 8.230 nan 0.000 0.465 169 P HA 0.394 nan 4.420 nan 0.000 0.275 169 P C -0.893 176.383 177.300 -0.039 0.000 1.227 169 P CA -0.064 63.051 63.100 0.025 0.000 0.781 169 P CB 0.735 32.524 31.700 0.149 0.000 0.906 170 V N 3.065 122.981 119.914 0.003 0.000 2.656 170 V HA 0.598 4.722 4.120 0.007 0.000 0.307 170 V C 0.840 176.971 176.094 0.062 0.000 1.051 170 V CA -0.460 61.848 62.300 0.014 0.000 0.893 170 V CB 1.924 33.781 31.823 0.055 0.000 0.999 170 V HN 0.724 nan 8.190 nan 0.000 0.426 171 G N 2.318 111.153 108.800 0.059 0.000 2.653 171 G HA2 0.545 4.509 3.960 0.007 0.000 0.265 171 G HA3 0.545 4.509 3.960 0.007 0.000 0.265 171 G C 0.195 175.160 174.900 0.110 0.000 1.237 171 G CA 0.138 45.279 45.100 0.069 0.000 0.946 171 G HN 1.142 nan 8.290 nan 0.000 0.522 172 A N -1.024 121.864 122.820 0.113 0.000 2.386 172 A HA 0.373 4.697 4.320 0.007 0.000 0.248 172 A C -0.332 177.355 177.584 0.172 0.000 1.082 172 A CA -0.405 51.725 52.037 0.156 0.000 0.789 172 A CB 0.055 19.137 19.000 0.137 0.000 1.025 172 A HN 0.719 nan 8.150 nan 0.000 0.490 173 Y N 1.988 122.340 120.300 0.087 0.000 2.683 173 Y HA 0.274 4.828 4.550 0.007 0.000 0.355 173 Y C -0.100 175.892 175.900 0.154 0.000 1.199 173 Y CA 0.268 58.399 58.100 0.053 0.000 1.654 173 Y CB -1.170 37.316 38.460 0.044 0.000 1.361 173 Y HN 0.553 nan 8.280 nan 0.000 0.493 174 F N 5.889 125.724 119.950 -0.191 0.000 2.204 174 F HA -0.187 4.344 4.527 0.007 0.000 0.406 174 F C -1.748 174.035 175.800 -0.029 0.000 1.162 174 F CA -0.897 57.016 58.000 -0.144 0.000 1.346 174 F CB 0.047 38.935 39.000 -0.187 0.000 2.046 174 F HN 0.485 nan 8.300 nan 0.000 0.756 175 P HA 0.042 nan 4.420 nan 0.000 0.219 175 P C 0.194 177.535 177.300 0.068 0.000 1.501 175 P CA 1.056 64.229 63.100 0.122 0.000 1.124 175 P CB -0.135 31.623 31.700 0.096 0.000 1.848 176 G N 0.460 109.295 108.800 0.060 0.000 2.919 176 G HA2 0.354 4.318 3.960 0.007 0.000 0.303 176 G HA3 0.354 4.318 3.960 0.007 0.000 0.303 176 G C 1.032 175.952 174.900 0.033 0.000 1.611 176 G CA -0.008 45.100 45.100 0.015 0.000 0.876 176 G HN 0.271 nan 8.290 nan 0.000 0.481 177 G N 1.193 110.013 108.800 0.033 0.000 3.324 177 G HA2 -0.273 3.691 3.960 0.007 0.000 0.227 177 G HA3 -0.273 3.691 3.960 0.007 0.000 0.227 177 G C 1.000 175.923 174.900 0.038 0.000 1.063 177 G CA 1.332 46.453 45.100 0.035 0.000 0.709 177 G HN 0.770 nan 8.290 nan 0.000 0.694 178 S N 0.035 115.752 115.700 0.027 0.000 2.452 178 S HA 0.403 4.877 4.470 0.007 0.000 0.284 178 S C 0.382 175.009 174.600 0.045 0.000 1.171 178 S CA -0.458 57.757 58.200 0.025 0.000 1.064 178 S CB 1.659 64.861 63.200 0.003 0.000 0.967 178 S HN 0.757 nan 8.310 nan 0.000 0.484 179 V N 3.249 123.199 119.914 0.061 0.000 2.486 179 V HA 0.129 4.253 4.120 0.007 0.000 0.290 179 V C 0.322 176.467 176.094 0.085 0.000 0.991 179 V CA -0.249 62.107 62.300 0.093 0.000 1.142 179 V CB -1.178 30.689 31.823 0.073 0.000 0.926 179 V HN 0.736 nan 8.190 nan 0.000 0.472 180 T N 8.639 123.264 114.554 0.119 0.000 2.799 180 T HA 0.498 4.852 4.350 0.007 0.000 0.286 180 T C -1.964 172.824 174.700 0.147 0.000 0.973 180 T CA -0.804 61.344 62.100 0.080 0.000 1.035 180 T CB 1.396 70.279 68.868 0.026 0.000 0.932 180 T HN 0.791 nan 8.240 nan 0.000 0.469 181 P HA 0.382 nan 4.420 nan 0.000 0.276 181 P C -0.616 176.880 177.300 0.326 0.000 1.252 181 P CA -0.522 62.711 63.100 0.222 0.000 0.802 181 P CB 0.823 32.658 31.700 0.225 0.000 1.035 182 V N -1.740 118.386 119.914 0.352 0.000 2.919 182 V HA 0.776 4.900 4.120 0.007 0.000 0.316 182 V C -0.096 176.076 176.094 0.132 0.000 1.077 182 V CA -0.939 61.529 62.300 0.279 0.000 0.977 182 V CB 1.408 33.349 31.823 0.197 0.000 1.039 182 V HN 0.715 nan 8.190 nan 0.000 0.441 183 S N 2.814 118.546 115.700 0.053 0.000 2.537 183 S HA 0.880 5.355 4.470 0.007 0.000 0.301 183 S C -0.756 173.815 174.600 -0.048 0.000 1.092 183 S CA -0.804 57.315 58.200 -0.135 0.000 1.048 183 S CB 1.318 64.462 63.200 -0.094 0.000 1.053 183 S HN 0.823 nan 8.310 nan 0.000 0.501 184 L N 1.838 123.018 121.223 -0.072 0.000 2.370 184 L HA 0.601 4.945 4.340 0.007 0.000 0.266 184 L C -1.050 175.789 176.870 -0.052 0.000 1.002 184 L CA -1.116 53.691 54.840 -0.055 0.000 0.818 184 L CB 1.793 43.817 42.059 -0.058 0.000 1.325 184 L HN 0.607 nan 8.230 nan 0.000 0.418 185 L N 2.563 123.746 121.223 -0.067 0.000 2.275 185 L HA 0.728 5.072 4.340 0.007 0.000 0.288 185 L C -0.139 176.698 176.870 -0.054 0.000 1.046 185 L CA -0.024 54.792 54.840 -0.041 0.000 0.805 185 L CB 1.239 43.269 42.059 -0.049 0.000 1.193 185 L HN 0.690 nan 8.230 nan 0.000 0.426 186 A N 4.290 127.121 122.820 0.017 0.000 2.508 186 A HA 0.526 4.851 4.320 0.007 0.000 0.336 186 A C -1.044 176.603 177.584 0.105 0.000 1.360 186 A CA -0.534 51.527 52.037 0.039 0.000 0.841 186 A CB -0.034 18.995 19.000 0.048 0.000 1.136 186 A HN 0.649 nan 8.150 nan 0.000 0.489 187 D N 3.631 124.055 120.400 0.041 0.000 2.481 187 D HA 0.437 5.081 4.640 0.007 0.000 0.246 187 D C -2.113 174.053 176.300 -0.222 0.000 1.109 187 D CA -1.825 52.119 54.000 -0.093 0.000 0.845 187 D CB 2.363 43.101 40.800 -0.103 0.000 1.160 187 D HN 0.159 nan 8.370 nan 0.000 0.534 188 P HA 0.020 nan 4.420 nan 0.000 0.231 188 P C 0.926 178.071 177.300 -0.258 0.000 1.158 188 P CA 0.391 63.333 63.100 -0.264 0.000 0.763 188 P CB 0.207 31.640 31.700 -0.445 0.000 0.805 189 A N -0.951 121.562 122.820 -0.513 0.000 2.070 189 A HA -0.075 4.249 4.320 0.007 0.000 0.220 189 A C 0.734 178.069 177.584 -0.415 0.000 1.159 189 A CA 0.806 52.498 52.037 -0.574 0.000 0.656 189 A CB -1.209 17.269 19.000 -0.869 0.000 0.800 189 A HN 0.194 nan 8.150 nan 0.000 0.453 190 F N -0.508 119.499 119.950 0.095 0.000 2.415 190 F HA 0.600 5.132 4.527 0.007 0.000 0.348 190 F C -0.193 175.840 175.800 0.389 0.000 1.119 190 F CA -0.737 57.402 58.000 0.231 0.000 1.069 190 F CB 1.170 40.274 39.000 0.173 0.000 1.124 190 F HN -0.141 nan 8.300 nan 0.000 0.472 191 I N 4.041 124.926 120.570 0.525 0.000 2.420 191 I HA 0.321 4.496 4.170 0.007 0.000 0.282 191 I C 0.990 177.331 176.117 0.372 0.000 1.019 191 I CA -0.467 61.112 61.300 0.465 0.000 1.130 191 I CB 1.831 40.046 38.000 0.358 0.000 1.262 191 I HN 0.727 nan 8.210 nan 0.000 0.454 192 R N 4.529 125.123 120.500 0.156 0.000 2.119 192 R HA 0.267 4.611 4.340 0.007 0.000 0.222 192 R C 0.461 176.646 176.300 -0.192 0.000 1.088 192 R CA 0.925 56.832 56.100 -0.321 0.000 0.984 192 R CB 0.377 30.018 30.300 -1.099 0.000 0.884 192 R HN 0.771 nan 8.270 nan 0.000 0.447 193 A N -0.950 121.839 122.820 -0.052 0.000 2.599 193 A HA 0.531 4.855 4.320 0.007 0.000 0.290 193 A C -2.091 175.478 177.584 -0.025 0.000 1.101 193 A CA -0.808 51.012 52.037 -0.362 0.000 0.674 193 A CB 0.502 19.177 19.000 -0.542 0.000 1.277 193 A HN 0.366 nan 8.150 nan 0.000 0.419 194 W N -1.185 120.058 121.300 -0.095 0.000 3.075 194 W HA 0.659 5.324 4.660 0.008 0.000 0.334 194 W C -1.161 175.295 176.519 -0.105 0.000 1.243 194 W CA -1.198 56.125 57.345 -0.037 0.000 1.170 194 W CB 0.533 30.105 29.460 0.187 0.000 1.452 194 W HN 0.478 nan 8.180 nan 0.000 0.572 195 V N 3.175 123.192 119.914 0.172 0.000 2.599 195 V HA 0.372 4.497 4.120 0.007 0.000 0.300 195 V C 1.187 177.389 176.094 0.181 0.000 1.034 195 V CA 1.915 64.261 62.300 0.076 0.000 1.115 195 V CB 0.186 32.097 31.823 0.148 0.000 0.934 195 V HN 1.483 nan 8.190 nan 0.000 0.485 196 G N 3.347 112.179 108.800 0.053 0.000 2.175 196 G HA2 -0.151 3.813 3.960 0.007 0.000 0.244 196 G HA3 -0.151 3.813 3.960 0.007 0.000 0.244 196 G C 0.516 175.458 174.900 0.071 0.000 0.982 196 G CA 0.229 45.392 45.100 0.104 0.000 0.641 196 G HN 1.283 nan 8.290 nan 0.000 0.527 197 G N -0.934 107.737 108.800 -0.215 0.000 2.773 197 G HA2 0.639 4.603 3.960 0.007 0.000 0.186 197 G HA3 0.639 4.603 3.960 0.007 0.000 0.186 197 G C 0.965 175.678 174.900 -0.312 0.000 1.411 197 G CA 1.106 45.899 45.100 -0.512 0.000 1.054 197 G HN 1.370 nan 8.290 nan 0.000 0.579 198 V N -2.446 117.227 119.914 -0.401 0.000 2.991 198 V HA 0.488 4.612 4.120 0.007 0.000 0.355 198 V C 1.597 177.577 176.094 -0.190 0.000 1.384 198 V CA 0.481 62.740 62.300 -0.068 0.000 1.171 198 V CB 0.266 32.100 31.823 0.019 0.000 1.190 198 V HN 0.760 nan 8.190 nan 0.000 0.540 199 G N 2.487 111.042 108.800 -0.408 0.000 2.509 199 G HA2 -0.219 3.745 3.960 0.007 0.000 0.218 199 G HA3 -0.219 3.745 3.960 0.007 0.000 0.218 199 G C 0.975 175.653 174.900 -0.369 0.000 1.124 199 G CA 0.949 45.801 45.100 -0.412 0.000 0.776 199 G HN 0.873 nan 8.290 nan 0.000 0.547 200 N N -1.707 116.720 118.700 -0.455 0.000 2.313 200 N HA 0.206 4.950 4.740 0.007 0.000 0.207 200 N C -0.720 174.351 175.510 -0.730 0.000 1.141 200 N CA -0.391 52.321 53.050 -0.563 0.000 0.830 200 N CB 0.043 38.171 38.487 -0.597 0.000 1.008 200 N HN 0.268 nan 8.380 nan 0.000 0.481 201 Y N 0.241 120.442 120.300 -0.164 0.000 2.499 201 Y HA 0.330 4.884 4.550 0.007 0.000 0.347 201 Y C -0.002 175.822 175.900 -0.128 0.000 0.987 201 Y CA -1.399 56.622 58.100 -0.131 0.000 1.044 201 Y CB 1.674 40.069 38.460 -0.108 0.000 1.245 201 Y HN -0.160 nan 8.280 nan 0.000 0.461 202 K N 3.695 124.098 120.400 0.006 0.000 2.333 202 K HA 0.392 4.716 4.320 0.007 0.000 0.241 202 K C -1.372 175.197 176.600 -0.053 0.000 1.193 202 K CA 0.037 56.245 56.287 -0.131 0.000 1.142 202 K CB -0.503 31.753 32.500 -0.407 0.000 1.731 202 K HN 0.598 nan 8.250 nan 0.000 0.344 203 L N 0.958 122.270 121.223 0.149 0.000 2.307 203 L HA 0.308 4.652 4.340 0.007 0.000 0.282 203 L C 1.704 178.838 176.870 0.439 0.000 1.051 203 L CA -0.707 54.267 54.840 0.224 0.000 0.804 203 L CB 1.562 43.699 42.059 0.130 0.000 1.197 203 L HN 0.530 nan 8.230 nan 0.000 0.431 204 G N 1.855 110.926 108.800 0.452 0.000 2.442 204 G HA2 -0.216 3.748 3.960 0.007 0.000 0.219 204 G HA3 -0.216 3.748 3.960 0.007 0.000 0.219 204 G C 1.382 176.494 174.900 0.353 0.000 1.141 204 G CA 0.869 46.238 45.100 0.448 0.000 0.763 204 G HN 0.918 nan 8.290 nan 0.000 0.554 205 G N 0.464 109.395 108.800 0.220 0.000 2.479 205 G HA2 -0.218 3.747 3.960 0.007 0.000 0.220 205 G HA3 -0.218 3.747 3.960 0.007 0.000 0.220 205 G C 1.583 176.531 174.900 0.079 0.000 1.115 205 G CA 0.961 46.145 45.100 0.141 0.000 0.757 205 G HN 0.588 nan 8.290 nan 0.000 0.560 206 N N -1.040 117.676 118.700 0.026 0.000 2.309 206 N HA -0.053 4.691 4.740 0.007 0.000 0.182 206 N C 1.569 176.856 175.510 -0.371 0.000 1.018 206 N CA 0.743 53.641 53.050 -0.254 0.000 0.876 206 N CB -0.099 38.095 38.487 -0.489 0.000 0.972 206 N HN 0.469 nan 8.380 nan 0.000 0.434 207 Y N 0.015 120.339 120.300 0.040 0.000 2.389 207 Y HA 0.201 4.755 4.550 0.007 0.000 0.292 207 Y C 2.574 178.501 175.900 0.045 0.000 1.117 207 Y CA 0.399 58.528 58.100 0.047 0.000 1.195 207 Y CB -0.645 37.880 38.460 0.107 0.000 1.076 207 Y HN -0.029 nan 8.280 nan 0.000 0.548 208 G N 1.480 110.396 108.800 0.192 0.000 2.513 208 G HA2 -0.246 3.718 3.960 0.007 0.000 0.219 208 G HA3 -0.246 3.718 3.960 0.007 0.000 0.219 208 G C -0.673 174.288 174.900 0.102 0.000 1.160 208 G CA 1.038 46.214 45.100 0.127 0.000 0.767 208 G HN 0.302 nan 8.290 nan 0.000 0.571 209 P HA 0.013 nan 4.420 nan 0.000 0.230 209 P C 1.896 179.267 177.300 0.119 0.000 1.158 209 P CA 1.629 64.785 63.100 0.093 0.000 0.769 209 P CB -0.093 31.661 31.700 0.089 0.000 0.807 210 T N -4.801 109.825 114.554 0.120 0.000 3.081 210 T HA 0.011 4.365 4.350 0.007 0.000 0.255 210 T C 1.666 176.465 174.700 0.166 0.000 1.113 210 T CA 0.255 62.490 62.100 0.226 0.000 1.082 210 T CB -1.141 67.878 68.868 0.252 0.000 0.939 210 T HN -0.140 nan 8.240 nan 0.000 0.506 211 V N 1.523 121.507 119.914 0.117 0.000 2.287 211 V HA -0.114 4.011 4.120 0.007 0.000 0.248 211 V C 2.539 178.655 176.094 0.037 0.000 1.053 211 V CA 1.752 64.099 62.300 0.078 0.000 1.027 211 V CB -0.893 30.970 31.823 0.067 0.000 0.646 211 V HN 0.443 nan 8.190 nan 0.000 0.447 212 L N -0.111 121.130 121.223 0.029 0.000 2.093 212 L HA -0.083 4.261 4.340 0.007 0.000 0.208 212 L C 2.302 179.117 176.870 -0.091 0.000 1.085 212 L CA 1.740 56.575 54.840 -0.008 0.000 0.755 212 L CB -0.399 41.670 42.059 0.016 0.000 0.904 212 L HN 0.138 nan 8.230 nan 0.000 0.435 213 V N -0.558 119.270 119.914 -0.144 0.000 2.427 213 V HA -0.261 3.863 4.120 0.007 0.000 0.248 213 V C 2.534 178.435 176.094 -0.321 0.000 1.051 213 V CA 1.650 63.692 62.300 -0.429 0.000 1.048 213 V CB -0.685 30.839 31.823 -0.499 0.000 0.666 213 V HN 0.560 nan 8.190 nan 0.000 0.456 214 Q N 0.405 120.130 119.800 -0.125 0.000 2.119 214 Q HA -0.206 4.138 4.340 0.007 0.000 0.201 214 Q C 2.177 178.134 176.000 -0.072 0.000 0.972 214 Q CA 1.771 57.528 55.803 -0.076 0.000 0.847 214 Q CB -0.401 28.347 28.738 0.016 0.000 0.903 214 Q HN 0.676 nan 8.270 nan 0.000 0.433 215 Q N -0.276 119.490 119.800 -0.057 0.000 2.084 215 Q HA -0.224 4.120 4.340 0.007 0.000 0.202 215 Q C 1.943 177.912 176.000 -0.051 0.000 0.978 215 Q CA 1.579 57.359 55.803 -0.038 0.000 0.844 215 Q CB -0.119 28.607 28.738 -0.021 0.000 0.898 215 Q HN 0.425 nan 8.270 nan 0.000 0.426 216 E N 0.857 121.002 120.200 -0.091 0.000 2.058 216 E HA -0.190 4.164 4.350 0.007 0.000 0.194 216 E C 1.799 178.364 176.600 -0.059 0.000 0.997 216 E CA 1.484 57.841 56.400 -0.071 0.000 0.801 216 E CB -0.295 29.336 29.700 -0.115 0.000 0.746 216 E HN 0.330 nan 8.360 nan 0.000 0.450 217 A N 0.347 123.103 122.820 -0.106 0.000 1.892 217 A HA -0.208 4.117 4.320 0.007 0.000 0.218 217 A C 2.100 179.666 177.584 -0.030 0.000 1.188 217 A CA 1.764 53.757 52.037 -0.075 0.000 0.631 217 A CB -0.812 18.122 19.000 -0.110 0.000 0.822 217 A HN 0.338 nan 8.150 nan 0.000 0.447 218 L N -0.522 120.686 121.223 -0.026 0.000 1.994 218 L HA -0.119 4.225 4.340 0.007 0.000 0.208 218 L C 2.354 179.227 176.870 0.004 0.000 1.071 218 L CA 2.346 57.184 54.840 -0.003 0.000 0.745 218 L CB -1.117 40.941 42.059 -0.002 0.000 0.892 218 L HN 0.434 nan 8.230 nan 0.000 0.431 219 K N -0.583 119.817 120.400 -0.000 0.000 2.160 219 K HA -0.157 4.168 4.320 0.007 0.000 0.206 219 K C 1.743 178.351 176.600 0.013 0.000 1.047 219 K CA 1.314 57.605 56.287 0.008 0.000 0.930 219 K CB 0.027 32.531 32.500 0.007 0.000 0.720 219 K HN 0.188 nan 8.250 nan 0.000 0.450 220 R N -1.144 119.363 120.500 0.012 0.000 2.388 220 R HA 0.098 4.442 4.340 0.007 0.000 0.247 220 R C 0.584 176.896 176.300 0.020 0.000 0.931 220 R CA 0.584 56.694 56.100 0.018 0.000 1.082 220 R CB 0.717 31.031 30.300 0.023 0.000 1.135 220 R HN 0.423 nan 8.270 nan 0.000 0.525 221 G N 0.766 109.578 108.800 0.021 0.000 2.143 221 G HA2 -0.281 3.683 3.960 0.007 0.000 0.249 221 G HA3 -0.281 3.683 3.960 0.007 0.000 0.249 221 G C 0.191 175.111 174.900 0.034 0.000 0.981 221 G CA -0.001 45.118 45.100 0.031 0.000 0.665 221 G HN 0.367 nan 8.290 nan 0.000 0.528 222 C N -0.527 118.785 119.300 0.019 0.000 2.401 222 C HA 0.654 5.118 4.460 0.007 0.000 0.356 222 C C 1.623 176.625 174.990 0.019 0.000 1.192 222 C CA -0.260 58.767 59.018 0.014 0.000 2.028 222 C CB 1.676 29.410 27.740 -0.010 0.000 2.344 222 C HN 0.556 nan 8.230 nan 0.000 0.525 223 E N -0.417 119.802 120.200 0.032 0.000 2.307 223 E HA 0.049 4.403 4.350 0.007 0.000 0.195 223 E C 0.198 176.813 176.600 0.026 0.000 0.975 223 E CA 0.633 57.059 56.400 0.045 0.000 0.878 223 E CB 0.343 30.097 29.700 0.090 0.000 0.845 223 E HN 0.639 nan 8.360 nan 0.000 0.488 224 Q N -0.122 119.682 119.800 0.007 0.000 2.626 224 Q HA 0.468 4.812 4.340 0.007 0.000 0.300 224 Q C -1.260 174.694 176.000 -0.075 0.000 0.988 224 Q CA -0.785 55.014 55.803 -0.006 0.000 0.761 224 Q CB 2.748 31.508 28.738 0.037 0.000 1.494 224 Q HN -0.114 nan 8.270 nan 0.000 0.439 225 V N 1.762 121.599 119.914 -0.129 0.000 2.459 225 V HA 0.332 4.456 4.120 0.007 0.000 0.295 225 V C -0.878 175.011 176.094 -0.341 0.000 1.029 225 V CA -0.708 61.378 62.300 -0.357 0.000 0.874 225 V CB 1.437 32.819 31.823 -0.735 0.000 0.985 225 V HN 0.514 nan 8.190 nan 0.000 0.438 226 L N 5.706 126.757 121.223 -0.285 0.000 2.262 226 L HA 0.552 4.896 4.340 0.007 0.000 0.288 226 L C -0.916 175.840 176.870 -0.190 0.000 1.035 226 L CA -0.308 54.451 54.840 -0.135 0.000 0.820 226 L CB 0.558 42.569 42.059 -0.079 0.000 1.204 226 L HN 0.631 nan 8.230 nan 0.000 0.424 227 W N 6.378 127.702 121.300 0.039 0.000 2.345 227 W HA 0.476 5.140 4.660 0.007 0.000 0.308 227 W C -0.361 176.203 176.519 0.074 0.000 1.273 227 W CA -0.229 57.159 57.345 0.073 0.000 1.243 227 W CB 0.482 29.972 29.460 0.049 0.000 1.260 227 W HN 0.364 nan 8.180 nan 0.000 0.509 228 L N 3.591 124.983 121.223 0.282 0.000 2.352 228 L HA 0.573 4.917 4.340 0.007 0.000 0.269 228 L C -0.834 176.233 176.870 0.329 0.000 1.034 228 L CA -1.440 53.529 54.840 0.215 0.000 0.806 228 L CB 1.141 43.245 42.059 0.075 0.000 1.244 228 L HN 0.323 nan 8.230 nan 0.000 0.447 229 Y N 0.407 120.797 120.300 0.149 0.000 2.504 229 Y HA 0.630 5.185 4.550 0.007 0.000 0.344 229 Y C 0.102 176.096 175.900 0.156 0.000 1.023 229 Y CA -0.033 58.159 58.100 0.154 0.000 1.020 229 Y CB 2.015 40.549 38.460 0.123 0.000 1.282 229 Y HN 0.764 nan 8.280 nan 0.000 0.454 230 G N 5.141 113.606 108.800 -0.559 0.000 2.758 230 G HA2 -0.173 3.791 3.960 0.007 0.000 0.686 230 G HA3 -0.173 3.791 3.960 0.007 0.000 0.686 230 G C -2.494 172.375 174.900 -0.053 0.000 1.389 230 G CA -0.558 44.320 45.100 -0.370 0.000 0.845 230 G HN 0.528 nan 8.290 nan 0.000 0.572 231 P HA 0.065 nan 4.420 nan 0.000 0.221 231 P C 1.089 178.301 177.300 -0.147 0.000 1.150 231 P CA 1.327 64.388 63.100 -0.065 0.000 0.800 231 P CB 0.195 31.852 31.700 -0.072 0.000 0.787 232 D N -1.399 118.960 120.400 -0.068 0.000 2.363 232 D HA -0.074 4.571 4.640 0.007 0.000 0.220 232 D C -0.140 176.184 176.300 0.040 0.000 0.994 232 D CA 0.239 54.207 54.000 -0.053 0.000 0.890 232 D CB -0.724 40.083 40.800 0.012 0.000 0.906 232 D HN 0.313 nan 8.370 nan 0.000 0.530 233 H N -0.016 119.079 119.070 0.042 0.000 2.672 233 H HA -0.182 4.378 4.556 0.007 0.000 0.325 233 H C -0.240 175.120 175.328 0.054 0.000 1.158 233 H CA -0.170 55.919 56.048 0.068 0.000 1.134 233 H CB -1.624 28.200 29.762 0.103 0.000 1.553 233 H HN 0.333 nan 8.280 nan 0.000 0.419 234 Q N 0.876 120.796 119.800 0.200 0.000 2.327 234 Q HA 0.289 4.633 4.340 0.007 0.000 0.254 234 Q C -0.011 176.061 176.000 0.120 0.000 0.952 234 Q CA -0.685 55.205 55.803 0.146 0.000 0.884 234 Q CB 0.950 29.793 28.738 0.174 0.000 1.224 234 Q HN 0.192 nan 8.270 nan 0.000 0.422 235 L N 2.295 123.545 121.223 0.045 0.000 2.360 235 L HA 0.075 4.419 4.340 0.007 0.000 0.276 235 L C 1.282 178.158 176.870 0.010 0.000 1.121 235 L CA 0.600 55.446 54.840 0.010 0.000 0.845 235 L CB 0.727 42.746 42.059 -0.065 0.000 1.143 235 L HN 0.895 nan 8.230 nan 0.000 0.452 236 T N -0.256 114.329 114.554 0.052 0.000 3.252 236 T HA 0.284 4.638 4.350 0.007 0.000 0.233 236 T C 0.254 174.938 174.700 -0.027 0.000 0.975 236 T CA 0.092 62.195 62.100 0.006 0.000 1.318 236 T CB 0.118 69.003 68.868 0.029 0.000 1.014 236 T HN 0.577 nan 8.240 nan 0.000 0.418 237 E N -0.221 120.013 120.200 0.056 0.000 2.430 237 E HA 0.590 4.944 4.350 0.007 0.000 0.279 237 E C -1.885 174.830 176.600 0.193 0.000 1.003 237 E CA -1.283 55.146 56.400 0.048 0.000 0.801 237 E CB 2.315 32.004 29.700 -0.019 0.000 1.313 237 E HN 0.162 nan 8.360 nan 0.000 0.459 238 V N 1.906 121.908 119.914 0.147 0.000 2.284 238 V HA 0.557 4.681 4.120 0.007 0.000 0.274 238 V C 0.572 176.783 176.094 0.195 0.000 1.023 238 V CA 1.092 63.490 62.300 0.163 0.000 0.808 238 V CB -0.318 31.541 31.823 0.059 0.000 1.035 238 V HN 1.123 nan 8.190 nan 0.000 0.445 239 G N 5.559 114.570 108.800 0.350 0.000 2.720 239 G HA2 -0.297 3.668 3.960 0.007 0.000 0.293 239 G HA3 -0.297 3.668 3.960 0.007 0.000 0.293 239 G C 0.656 175.717 174.900 0.269 0.000 1.256 239 G CA 0.792 46.086 45.100 0.324 0.000 0.974 239 G HN 1.909 nan 8.290 nan 0.000 0.551 240 T N -1.828 112.833 114.554 0.178 0.000 3.448 240 T HA 0.747 5.102 4.350 0.007 0.000 0.271 240 T C 0.007 174.762 174.700 0.092 0.000 1.002 240 T CA 0.402 62.601 62.100 0.165 0.000 0.995 240 T CB -0.112 68.846 68.868 0.150 0.000 1.153 240 T HN 0.708 nan 8.240 nan 0.000 0.510 241 M N 1.081 120.730 119.600 0.082 0.000 2.520 241 M HA 0.436 4.920 4.480 0.007 0.000 0.280 241 M C -1.065 175.261 176.300 0.044 0.000 1.232 241 M CA -0.849 54.483 55.300 0.054 0.000 0.892 241 M CB 2.205 34.834 32.600 0.048 0.000 1.728 241 M HN -0.036 nan 8.290 nan 0.000 0.475 242 N N 1.320 120.042 118.700 0.036 0.000 2.483 242 N HA 0.532 5.277 4.740 0.007 0.000 0.269 242 N C -1.308 174.195 175.510 -0.012 0.000 1.209 242 N CA -0.176 52.858 53.050 -0.027 0.000 0.969 242 N CB 1.660 40.114 38.487 -0.055 0.000 1.173 242 N HN 0.604 nan 8.380 nan 0.000 0.475 243 I N 0.991 121.470 120.570 -0.152 0.000 2.493 243 I HA 0.435 4.609 4.170 0.007 0.000 0.298 243 I C -1.296 174.575 176.117 -0.409 0.000 0.998 243 I CA -0.635 60.560 61.300 -0.174 0.000 1.137 243 I CB 0.741 38.647 38.000 -0.156 0.000 1.310 243 I HN 0.271 nan 8.210 nan 0.000 0.445 244 F N 5.390 124.999 119.950 -0.568 0.000 2.576 244 F HA 0.610 5.141 4.527 0.007 0.000 0.313 244 F C -0.587 174.762 175.800 -0.751 0.000 1.078 244 F CA -0.642 56.910 58.000 -0.747 0.000 0.921 244 F CB 2.182 40.427 39.000 -1.258 0.000 1.232 244 F HN -0.026 nan 8.300 nan 0.000 0.459 245 V N 2.652 122.335 119.914 -0.385 0.000 2.577 245 V HA 0.306 4.430 4.120 0.007 0.000 0.303 245 V C -1.645 174.290 176.094 -0.267 0.000 1.042 245 V CA -0.955 61.069 62.300 -0.459 0.000 0.872 245 V CB 1.932 33.206 31.823 -0.915 0.000 0.998 245 V HN 0.563 nan 8.190 nan 0.000 0.423 246 Y N 6.977 127.176 120.300 -0.168 0.000 2.334 246 Y HA 0.801 5.355 4.550 0.007 0.000 0.336 246 Y C -0.955 175.026 175.900 0.134 0.000 0.960 246 Y CA -1.383 56.731 58.100 0.025 0.000 1.164 246 Y CB 1.258 39.801 38.460 0.139 0.000 1.155 246 Y HN 0.786 nan 8.280 nan 0.000 0.478 247 W N 2.388 123.624 121.300 -0.107 0.000 2.895 247 W HA 0.555 5.219 4.660 0.007 0.000 0.377 247 W C -1.966 174.474 176.519 -0.131 0.000 1.191 247 W CA -1.545 55.709 57.345 -0.153 0.000 1.179 247 W CB -0.017 29.427 29.460 -0.026 0.000 1.469 247 W HN 0.344 nan 8.180 nan 0.000 0.577 248 T N 1.936 116.500 114.554 0.017 0.000 2.733 248 T HA 0.220 4.574 4.350 0.007 0.000 0.294 248 T C 0.187 174.683 174.700 -0.339 0.000 0.956 248 T CA -0.121 61.916 62.100 -0.104 0.000 0.987 248 T CB 0.621 69.435 68.868 -0.091 0.000 0.920 248 T HN 0.504 nan 8.240 nan 0.000 0.470 249 H N 2.133 120.900 119.070 -0.504 0.000 2.172 249 H HA 0.084 4.645 4.556 0.007 0.000 0.346 249 H C 0.965 176.021 175.328 -0.453 0.000 1.901 249 H CA -0.196 55.420 56.048 -0.720 0.000 1.403 249 H CB 0.607 30.143 29.762 -0.376 0.000 1.654 249 H HN 0.670 nan 8.280 nan 0.000 0.548 250 E N -0.360 119.341 120.200 -0.832 0.000 2.512 250 E HA -0.078 4.276 4.350 0.007 0.000 0.195 250 E C -0.093 176.270 176.600 -0.395 0.000 1.083 250 E CA 0.427 56.487 56.400 -0.567 0.000 0.873 250 E CB 0.156 29.511 29.700 -0.575 0.000 0.897 250 E HN 0.467 nan 8.360 nan 0.000 0.514 251 D N -1.716 118.479 120.400 -0.341 0.000 2.469 251 D HA 0.094 4.738 4.640 0.007 0.000 0.215 251 D C 1.180 177.413 176.300 -0.112 0.000 1.154 251 D CA 0.287 54.175 54.000 -0.186 0.000 0.832 251 D CB 0.287 41.001 40.800 -0.142 0.000 1.008 251 D HN 0.078 nan 8.370 nan 0.000 0.506 252 G N 0.125 108.851 108.800 -0.124 0.000 2.155 252 G HA2 -0.255 3.709 3.960 0.007 0.000 0.257 252 G HA3 -0.255 3.709 3.960 0.007 0.000 0.257 252 G C 0.043 174.922 174.900 -0.034 0.000 0.983 252 G CA 0.366 45.420 45.100 -0.076 0.000 0.676 252 G HN 0.388 nan 8.290 nan 0.000 0.528 253 V N 1.490 121.398 119.914 -0.009 0.000 2.383 253 V HA 0.546 4.670 4.120 0.007 0.000 0.275 253 V C 0.825 176.969 176.094 0.084 0.000 1.036 253 V CA -0.703 61.629 62.300 0.052 0.000 0.889 253 V CB 1.480 33.354 31.823 0.086 0.000 0.985 253 V HN 0.493 nan 8.190 nan 0.000 0.459 254 L N 6.639 127.914 121.223 0.087 0.000 2.499 254 L HA 0.344 4.688 4.340 0.007 0.000 0.273 254 L C 0.216 177.216 176.870 0.217 0.000 1.195 254 L CA 0.983 55.870 54.840 0.078 0.000 0.882 254 L CB 0.060 42.137 42.059 0.029 0.000 1.133 254 L HN 0.933 nan 8.230 nan 0.000 0.483 255 E N 3.824 124.190 120.200 0.278 0.000 2.423 255 E HA 0.503 4.857 4.350 0.007 0.000 0.280 255 E C -1.843 175.081 176.600 0.540 0.000 1.030 255 E CA -1.073 55.597 56.400 0.450 0.000 0.812 255 E CB 1.099 31.042 29.700 0.406 0.000 1.313 255 E HN 0.437 nan 8.360 nan 0.000 0.456 256 L N 2.125 123.692 121.223 0.572 0.000 2.287 256 L HA 0.693 5.037 4.340 0.007 0.000 0.287 256 L C -1.420 175.652 176.870 0.337 0.000 1.022 256 L CA -0.742 54.399 54.840 0.503 0.000 0.814 256 L CB 1.509 43.961 42.059 0.656 0.000 1.217 256 L HN 0.570 nan 8.230 nan 0.000 0.420 257 V N 4.677 124.675 119.914 0.141 0.000 2.876 257 V HA 0.828 4.952 4.120 0.007 0.000 0.312 257 V C -0.874 175.099 176.094 -0.203 0.000 1.085 257 V CA 0.046 62.351 62.300 0.008 0.000 0.945 257 V CB 2.471 34.296 31.823 0.004 0.000 1.017 257 V HN 0.939 nan 8.190 nan 0.000 0.428 258 T N 6.043 120.423 114.554 -0.290 0.000 2.916 258 T HA 0.625 4.979 4.350 0.007 0.000 0.305 258 T C -3.065 171.429 174.700 -0.344 0.000 1.119 258 T CA -1.494 60.272 62.100 -0.555 0.000 1.008 258 T CB 2.261 70.410 68.868 -1.198 0.000 1.129 258 T HN 0.572 nan 8.240 nan 0.000 0.480 259 P HA 0.192 nan 4.420 nan 0.000 0.265 259 P C -2.419 174.770 177.300 -0.185 0.000 1.187 259 P CA -0.732 62.249 63.100 -0.199 0.000 0.766 259 P CB 0.033 31.628 31.700 -0.176 0.000 0.820 260 P HA 0.114 nan 4.420 nan 0.000 0.276 260 P C -0.455 176.770 177.300 -0.126 0.000 1.252 260 P CA -0.092 62.942 63.100 -0.111 0.000 0.802 260 P CB 0.736 32.395 31.700 -0.069 0.000 1.035 261 L N 2.464 123.615 121.223 -0.120 0.000 2.395 261 L HA 0.112 4.456 4.340 0.007 0.000 0.268 261 L C 1.433 178.225 176.870 -0.130 0.000 1.223 261 L CA -0.105 54.651 54.840 -0.140 0.000 1.093 261 L CB -0.934 41.046 42.059 -0.132 0.000 1.349 261 L HN 0.424 nan 8.230 nan 0.000 0.427 262 N N 0.932 119.549 118.700 -0.138 0.000 2.270 262 N HA 0.059 4.803 4.740 0.007 0.000 0.198 262 N C 1.054 176.472 175.510 -0.153 0.000 1.117 262 N CA 0.563 53.541 53.050 -0.119 0.000 0.845 262 N CB 0.962 39.391 38.487 -0.096 0.000 0.980 262 N HN 0.554 nan 8.380 nan 0.000 0.486 263 G N -0.726 107.952 108.800 -0.204 0.000 2.238 263 G HA2 -0.282 3.682 3.960 0.007 0.000 0.217 263 G HA3 -0.282 3.682 3.960 0.007 0.000 0.217 263 G C 0.643 175.354 174.900 -0.315 0.000 0.996 263 G CA 0.213 45.165 45.100 -0.247 0.000 0.632 263 G HN 0.216 nan 8.290 nan 0.000 0.503 264 V N 1.725 121.444 119.914 -0.325 0.000 2.725 264 V HA 0.328 4.452 4.120 0.007 0.000 0.247 264 V C 1.506 177.389 176.094 -0.352 0.000 1.058 264 V CA 1.666 63.725 62.300 -0.403 0.000 1.080 264 V CB -0.209 31.304 31.823 -0.517 0.000 0.713 264 V HN 0.708 nan 8.190 nan 0.000 0.465 265 I N -2.264 118.131 120.570 -0.292 0.000 2.750 265 I HA 0.600 4.774 4.170 0.007 0.000 0.308 265 I C -0.552 175.414 176.117 -0.252 0.000 1.016 265 I CA -1.057 60.090 61.300 -0.255 0.000 1.098 265 I CB 1.581 39.458 38.000 -0.204 0.000 1.279 265 I HN -0.065 nan 8.210 nan 0.000 0.454 266 L N 5.112 126.204 121.223 -0.218 0.000 2.367 266 L HA 0.456 4.800 4.340 0.007 0.000 0.275 266 L C -2.302 174.471 176.870 -0.163 0.000 1.129 266 L CA -1.419 53.303 54.840 -0.196 0.000 0.839 266 L CB 0.234 42.208 42.059 -0.142 0.000 1.133 266 L HN 0.446 nan 8.230 nan 0.000 0.453 267 P HA 0.194 nan 4.420 nan 0.000 0.260 267 P C -0.112 177.131 177.300 -0.095 0.000 1.651 267 P CA -0.242 62.778 63.100 -0.133 0.000 1.139 267 P CB 0.287 31.903 31.700 -0.140 0.000 1.756 268 G N 2.011 110.769 108.800 -0.070 0.000 2.398 268 G HA2 0.128 4.092 3.960 0.007 0.000 0.246 268 G HA3 0.128 4.092 3.960 0.007 0.000 0.246 268 G C 1.226 176.110 174.900 -0.027 0.000 1.289 268 G CA -0.481 44.599 45.100 -0.033 0.000 0.869 268 G HN 0.205 nan 8.290 nan 0.000 0.543 269 V N 2.866 122.769 119.914 -0.018 0.000 2.358 269 V HA -0.164 3.960 4.120 0.007 0.000 0.246 269 V C 2.907 179.003 176.094 0.003 0.000 1.047 269 V CA 1.500 63.782 62.300 -0.031 0.000 1.035 269 V CB -0.506 31.316 31.823 -0.002 0.000 0.658 269 V HN 0.556 nan 8.190 nan 0.000 0.452 270 V N 0.361 120.305 119.914 0.049 0.000 2.358 270 V HA -0.256 3.868 4.120 0.007 0.000 0.246 270 V C 2.567 178.652 176.094 -0.015 0.000 1.047 270 V CA 2.329 64.638 62.300 0.015 0.000 1.035 270 V CB -0.868 30.936 31.823 -0.031 0.000 0.658 270 V HN 0.536 nan 8.190 nan 0.000 0.452 271 R N 0.292 120.837 120.500 0.074 0.000 2.094 271 R HA -0.315 4.030 4.340 0.007 0.000 0.239 271 R C 2.401 178.792 176.300 0.152 0.000 1.137 271 R CA 2.541 58.785 56.100 0.240 0.000 0.943 271 R CB -0.391 29.994 30.300 0.142 0.000 0.850 271 R HN 0.485 nan 8.270 nan 0.000 0.433 272 Q N 0.402 120.218 119.800 0.026 0.000 2.124 272 Q HA -0.068 4.276 4.340 0.007 0.000 0.202 272 Q C 1.961 177.937 176.000 -0.040 0.000 0.977 272 Q CA 2.368 58.164 55.803 -0.013 0.000 0.850 272 Q CB -0.118 28.579 28.738 -0.067 0.000 0.901 272 Q HN 0.373 nan 8.270 nan 0.000 0.429 273 S N -0.080 115.544 115.700 -0.127 0.000 2.368 273 S HA -0.057 4.417 4.470 0.007 0.000 0.224 273 S C 1.772 176.356 174.600 -0.026 0.000 1.029 273 S CA 1.146 59.233 58.200 -0.189 0.000 0.988 273 S CB -0.263 62.747 63.200 -0.318 0.000 0.838 273 S HN 0.388 nan 8.310 nan 0.000 0.462 274 L N 0.636 121.746 121.223 -0.188 0.000 2.056 274 L HA -0.077 4.267 4.340 0.007 0.000 0.207 274 L C 2.233 179.020 176.870 -0.138 0.000 1.078 274 L CA 0.627 55.183 54.840 -0.473 0.000 0.749 274 L CB -0.621 40.816 42.059 -1.037 0.000 0.901 274 L HN 0.266 nan 8.230 nan 0.000 0.433 275 L N 0.142 121.391 121.223 0.043 0.000 1.989 275 L HA -0.251 4.094 4.340 0.007 0.000 0.211 275 L C 2.306 179.204 176.870 0.047 0.000 1.071 275 L CA 1.813 56.723 54.840 0.117 0.000 0.749 275 L CB -1.126 41.011 42.059 0.130 0.000 0.890 275 L HN 0.245 nan 8.230 nan 0.000 0.431 276 D N -1.224 119.220 120.400 0.073 0.000 2.092 276 D HA -0.267 4.377 4.640 0.007 0.000 0.193 276 D C 2.291 178.589 176.300 -0.004 0.000 0.994 276 D CA 1.416 55.480 54.000 0.107 0.000 0.828 276 D CB -0.176 40.815 40.800 0.317 0.000 0.963 276 D HN 0.271 nan 8.370 nan 0.000 0.450 277 M N 0.438 120.025 119.600 -0.022 0.000 2.065 277 M HA -0.193 4.291 4.480 0.007 0.000 0.259 277 M C 2.050 177.803 176.300 -0.912 0.000 1.069 277 M CA 2.015 57.109 55.300 -0.343 0.000 1.110 277 M CB 0.010 32.518 32.600 -0.154 0.000 1.328 277 M HN 0.028 nan 8.290 nan 0.000 0.405 278 A N -0.437 121.992 122.820 -0.651 0.000 1.933 278 A HA -0.199 4.125 4.320 0.007 0.000 0.218 278 A C 2.042 179.396 177.584 -0.384 0.000 1.175 278 A CA 1.450 53.108 52.037 -0.632 0.000 0.628 278 A CB -0.815 18.157 19.000 -0.047 0.000 0.814 278 A HN 0.606 nan 8.150 nan 0.000 0.444 279 Q N -0.354 119.322 119.800 -0.207 0.000 2.030 279 Q HA -0.163 4.181 4.340 0.007 0.000 0.204 279 Q C 2.273 178.209 176.000 -0.106 0.000 0.986 279 Q CA 2.373 58.114 55.803 -0.104 0.000 0.843 279 Q CB -0.990 27.726 28.738 -0.037 0.000 0.904 279 Q HN 0.653 nan 8.270 nan 0.000 0.420 280 T N 0.435 114.906 114.554 -0.139 0.000 2.684 280 T HA -0.186 4.169 4.350 0.007 0.000 0.267 280 T C 1.426 176.152 174.700 0.045 0.000 1.036 280 T CA 1.423 63.482 62.100 -0.069 0.000 1.148 280 T CB -0.331 68.483 68.868 -0.090 0.000 0.863 280 T HN 0.372 nan 8.240 nan 0.000 0.436 281 W N 0.846 122.100 121.300 -0.077 0.000 2.321 281 W HA 0.096 4.760 4.660 0.007 0.000 0.306 281 W C 2.110 178.555 176.519 -0.124 0.000 1.217 281 W CA 0.993 58.273 57.345 -0.108 0.000 1.257 281 W CB -1.480 27.880 29.460 -0.167 0.000 1.145 281 W HN 0.506 nan 8.180 nan 0.000 0.509 282 G N 0.451 109.285 108.800 0.057 0.000 2.221 282 G HA2 -0.341 3.624 3.960 0.007 0.000 0.265 282 G HA3 -0.341 3.624 3.960 0.007 0.000 0.265 282 G C 0.707 175.608 174.900 0.001 0.000 1.041 282 G CA 0.597 45.697 45.100 -0.001 0.000 0.807 282 G HN 0.435 nan 8.290 nan 0.000 0.502 283 E N -1.456 118.706 120.200 -0.063 0.000 2.460 283 E HA 0.391 4.746 4.350 0.007 0.000 0.200 283 E C 0.619 177.354 176.600 0.226 0.000 1.011 283 E CA 0.623 57.063 56.400 0.068 0.000 0.912 283 E CB 0.338 30.122 29.700 0.141 0.000 0.953 283 E HN 0.853 nan 8.360 nan 0.000 0.494 284 F N -1.945 118.134 119.950 0.215 0.000 2.773 284 F HA 0.443 4.975 4.527 0.007 0.000 0.314 284 F C -0.765 175.163 175.800 0.214 0.000 1.160 284 F CA -1.702 56.431 58.000 0.222 0.000 0.920 284 F CB 0.873 40.056 39.000 0.306 0.000 1.323 284 F HN -0.408 nan 8.300 nan 0.000 0.457 285 R N 1.268 122.053 120.500 0.476 0.000 2.489 285 R HA 0.607 4.952 4.340 0.007 0.000 0.287 285 R C -1.671 174.885 176.300 0.426 0.000 1.053 285 R CA -0.241 56.062 56.100 0.339 0.000 1.036 285 R CB 0.783 31.256 30.300 0.288 0.000 0.966 285 R HN 0.657 nan 8.270 nan 0.000 0.432 286 V N 6.564 126.642 119.914 0.273 0.000 2.407 286 V HA 0.390 4.514 4.120 0.007 0.000 0.291 286 V C -0.505 175.703 176.094 0.190 0.000 1.018 286 V CA -0.602 61.864 62.300 0.275 0.000 0.842 286 V CB 1.411 33.344 31.823 0.184 0.000 0.996 286 V HN 0.667 nan 8.190 nan 0.000 0.426 287 V N 1.682 121.706 119.914 0.185 0.000 3.007 287 V HA 0.718 4.843 4.120 0.007 0.000 0.311 287 V C -0.779 175.346 176.094 0.052 0.000 1.120 287 V CA -0.846 61.521 62.300 0.112 0.000 0.980 287 V CB 2.462 34.354 31.823 0.114 0.000 1.033 287 V HN 0.800 nan 8.190 nan 0.000 0.429 288 E N 3.013 123.224 120.200 0.017 0.000 2.092 288 E HA 0.665 5.019 4.350 0.007 0.000 0.271 288 E C -0.641 175.947 176.600 -0.021 0.000 0.919 288 E CA -0.530 55.847 56.400 -0.038 0.000 0.760 288 E CB 1.899 31.571 29.700 -0.047 0.000 1.106 288 E HN 0.636 nan 8.360 nan 0.000 0.408 289 R N 1.866 122.345 120.500 -0.035 0.000 2.680 289 R HA 0.258 4.602 4.340 0.007 0.000 0.269 289 R C -0.912 175.376 176.300 -0.020 0.000 1.026 289 R CA -0.551 55.545 56.100 -0.007 0.000 0.889 289 R CB 1.917 32.233 30.300 0.027 0.000 1.241 289 R HN 0.413 nan 8.270 nan 0.000 0.463 290 T N 3.396 117.955 114.554 0.009 0.000 2.946 290 T HA 0.228 4.582 4.350 0.007 0.000 0.311 290 T C 0.235 174.957 174.700 0.036 0.000 1.063 290 T CA 0.466 62.578 62.100 0.020 0.000 1.139 290 T CB 0.004 68.902 68.868 0.050 0.000 0.994 290 T HN 0.265 nan 8.240 nan 0.000 0.547 291 I N 2.959 123.540 120.570 0.018 0.000 2.466 291 I HA 0.353 4.528 4.170 0.007 0.000 0.289 291 I C 0.599 176.747 176.117 0.051 0.000 1.026 291 I CA -0.883 60.439 61.300 0.037 0.000 1.078 291 I CB 2.154 40.103 38.000 -0.084 0.000 1.249 291 I HN 0.649 nan 8.210 nan 0.000 0.429 292 T N 2.271 116.882 114.554 0.095 0.000 2.945 292 T HA 0.389 4.743 4.350 0.007 0.000 0.286 292 T C 1.019 175.743 174.700 0.041 0.000 1.025 292 T CA -0.901 61.243 62.100 0.074 0.000 1.039 292 T CB 1.832 70.748 68.868 0.081 0.000 1.068 292 T HN 0.351 nan 8.240 nan 0.000 0.497 293 M N 0.699 120.296 119.600 -0.006 0.000 2.159 293 M HA -0.014 4.470 4.480 0.007 0.000 0.263 293 M C 2.213 178.493 176.300 -0.033 0.000 1.063 293 M CA 1.665 56.882 55.300 -0.139 0.000 1.110 293 M CB -1.298 31.053 32.600 -0.415 0.000 1.374 293 M HN 0.894 nan 8.290 nan 0.000 0.411 294 K N 0.392 120.815 120.400 0.039 0.000 2.074 294 K HA -0.230 4.094 4.320 0.007 0.000 0.209 294 K C 1.892 178.542 176.600 0.084 0.000 1.048 294 K CA 1.710 58.037 56.287 0.066 0.000 0.926 294 K CB -0.043 32.491 32.500 0.056 0.000 0.713 294 K HN 0.428 nan 8.250 nan 0.000 0.444 295 Q N 0.485 120.355 119.800 0.118 0.000 2.119 295 Q HA -0.105 4.239 4.340 0.007 0.000 0.201 295 Q C 2.243 178.399 176.000 0.260 0.000 0.972 295 Q CA 1.166 57.075 55.803 0.176 0.000 0.847 295 Q CB -0.034 28.869 28.738 0.276 0.000 0.903 295 Q HN 0.384 nan 8.270 nan 0.000 0.433 296 L N 0.471 121.839 121.223 0.242 0.000 2.027 296 L HA -0.194 4.150 4.340 0.007 0.000 0.206 296 L C 2.148 179.113 176.870 0.157 0.000 1.074 296 L CA 1.082 56.067 54.840 0.241 0.000 0.745 296 L CB -0.197 41.894 42.059 0.053 0.000 0.898 296 L HN 0.318 nan 8.230 nan 0.000 0.433 297 L N -0.506 120.770 121.223 0.089 0.000 1.989 297 L HA -0.300 4.044 4.340 0.007 0.000 0.211 297 L C 2.818 179.742 176.870 0.090 0.000 1.071 297 L CA 1.573 56.464 54.840 0.084 0.000 0.749 297 L CB -0.647 41.465 42.059 0.089 0.000 0.890 297 L HN 0.293 nan 8.230 nan 0.000 0.431 298 R N -0.019 120.530 120.500 0.083 0.000 2.127 298 R HA -0.186 4.158 4.340 0.007 0.000 0.238 298 R C 2.137 178.467 176.300 0.050 0.000 1.134 298 R CA 1.435 57.567 56.100 0.054 0.000 0.975 298 R CB -0.138 30.182 30.300 0.033 0.000 0.865 298 R HN 0.407 nan 8.270 nan 0.000 0.447 299 A N 0.385 123.262 122.820 0.094 0.000 1.975 299 A HA 0.020 4.344 4.320 0.007 0.000 0.215 299 A C 2.021 179.680 177.584 0.126 0.000 1.170 299 A CA 0.419 52.516 52.037 0.100 0.000 0.656 299 A CB -0.158 18.984 19.000 0.236 0.000 0.821 299 A HN 0.294 nan 8.150 nan 0.000 0.449 300 L N -0.929 120.375 121.223 0.135 0.000 2.456 300 L HA -0.042 4.303 4.340 0.007 0.000 0.224 300 L C 1.474 178.397 176.870 0.088 0.000 1.148 300 L CA 0.838 55.746 54.840 0.113 0.000 0.825 300 L CB -0.015 42.105 42.059 0.101 0.000 0.937 300 L HN 0.247 nan 8.230 nan 0.000 0.450 301 E N -1.214 119.029 120.200 0.072 0.000 2.603 301 E HA 0.007 4.361 4.350 0.007 0.000 0.211 301 E C 0.804 177.427 176.600 0.037 0.000 0.995 301 E CA 0.090 56.523 56.400 0.056 0.000 0.990 301 E CB 0.656 30.389 29.700 0.054 0.000 1.036 301 E HN 0.154 nan 8.360 nan 0.000 0.475 302 E N -0.851 119.368 120.200 0.032 0.000 2.562 302 E HA 0.215 4.570 4.350 0.007 0.000 0.214 302 E C 0.746 177.355 176.600 0.015 0.000 0.979 302 E CA 0.475 56.880 56.400 0.008 0.000 1.002 302 E CB 0.656 30.346 29.700 -0.017 0.000 1.048 302 E HN 0.182 nan 8.360 nan 0.000 0.488 303 G N 1.830 110.653 108.800 0.039 0.000 2.305 303 G HA2 -0.370 3.594 3.960 0.007 0.000 0.287 303 G HA3 -0.370 3.594 3.960 0.007 0.000 0.287 303 G C 0.721 175.646 174.900 0.043 0.000 1.036 303 G CA 0.787 45.915 45.100 0.048 0.000 0.887 303 G HN 0.296 nan 8.290 nan 0.000 0.505 304 R N -1.262 119.268 120.500 0.051 0.000 2.312 304 R HA 0.251 4.595 4.340 0.007 0.000 0.205 304 R C 0.886 177.267 176.300 0.134 0.000 0.904 304 R CA 0.186 56.312 56.100 0.043 0.000 1.052 304 R CB 0.710 30.989 30.300 -0.035 0.000 1.014 304 R HN 0.342 nan 8.270 nan 0.000 0.503 305 V N 1.764 121.786 119.914 0.181 0.000 2.488 305 V HA 0.141 4.265 4.120 0.007 0.000 0.277 305 V C 1.048 177.214 176.094 0.121 0.000 1.046 305 V CA 0.002 62.433 62.300 0.218 0.000 0.986 305 V CB 1.420 33.360 31.823 0.196 0.000 0.989 305 V HN 0.228 nan 8.190 nan 0.000 0.475 306 R N 2.425 122.986 120.500 0.101 0.000 2.087 306 R HA 0.301 4.645 4.340 0.007 0.000 0.213 306 R C -0.006 176.398 176.300 0.173 0.000 1.137 306 R CA 0.449 56.603 56.100 0.090 0.000 1.022 306 R CB 0.472 30.755 30.300 -0.027 0.000 0.920 306 R HN 0.733 nan 8.270 nan 0.000 0.451 307 E N -0.006 120.350 120.200 0.260 0.000 2.366 307 E HA 0.387 4.741 4.350 0.007 0.000 0.278 307 E C -1.700 175.074 176.600 0.289 0.000 0.923 307 E CA -0.595 55.986 56.400 0.301 0.000 0.761 307 E CB 3.373 33.313 29.700 0.400 0.000 1.231 307 E HN -0.196 nan 8.360 nan 0.000 0.443 308 V N 2.860 122.922 119.914 0.245 0.000 2.709 308 V HA 0.664 4.788 4.120 0.007 0.000 0.308 308 V C -1.132 175.122 176.094 0.266 0.000 1.062 308 V CA -0.774 61.584 62.300 0.096 0.000 0.901 308 V CB 0.893 32.707 31.823 -0.015 0.000 1.003 308 V HN 0.641 nan 8.190 nan 0.000 0.425 309 F N 1.403 121.396 119.950 0.071 0.000 2.668 309 F HA 0.939 5.470 4.527 0.007 0.000 0.309 309 F C 0.128 175.985 175.800 0.096 0.000 1.117 309 F CA -1.010 57.029 58.000 0.066 0.000 0.951 309 F CB 1.302 40.329 39.000 0.044 0.000 1.323 309 F HN 0.642 nan 8.300 nan 0.000 0.451 310 G N 0.069 109.015 108.800 0.244 0.000 2.437 310 G HA2 0.576 4.540 3.960 0.007 0.000 0.319 310 G HA3 0.576 4.540 3.960 0.007 0.000 0.319 310 G C -1.353 173.676 174.900 0.215 0.000 1.158 310 G CA -0.554 44.643 45.100 0.162 0.000 0.899 310 G HN 1.131 nan 8.290 nan 0.000 0.502 311 S N -0.699 115.107 115.700 0.176 0.000 2.538 311 S HA 0.914 5.388 4.470 0.007 0.000 0.288 311 S C -0.235 174.393 174.600 0.047 0.000 1.108 311 S CA -0.137 58.127 58.200 0.105 0.000 0.971 311 S CB 2.042 65.328 63.200 0.142 0.000 1.041 311 S HN 1.900 nan 8.310 nan 0.000 0.483 312 G N 0.597 109.387 108.800 -0.016 0.000 2.466 312 G HA2 0.444 4.409 3.960 0.007 0.000 0.291 312 G HA3 0.444 4.409 3.960 0.007 0.000 0.291 312 G C 0.109 174.994 174.900 -0.026 0.000 1.460 312 G CA -0.213 44.881 45.100 -0.009 0.000 0.791 312 G HN 0.546 nan 8.290 nan 0.000 0.505 313 T N 0.954 115.528 114.554 0.033 0.000 2.746 313 T HA -0.049 4.305 4.350 0.007 0.000 0.267 313 T C 2.748 177.480 174.700 0.052 0.000 1.039 313 T CA 2.680 64.831 62.100 0.085 0.000 1.142 313 T CB -0.318 68.671 68.868 0.203 0.000 0.866 313 T HN 0.928 nan 8.240 nan 0.000 0.444 314 A N -0.252 122.545 122.820 -0.038 0.000 1.873 314 A HA 0.007 4.332 4.320 0.007 0.000 0.215 314 A C 1.729 179.154 177.584 -0.265 0.000 1.186 314 A CA 1.021 52.963 52.037 -0.158 0.000 0.616 314 A CB -0.536 18.247 19.000 -0.361 0.000 0.823 314 A HN 0.578 nan 8.150 nan 0.000 0.442 315 C N 0.359 119.409 119.300 -0.417 0.000 2.978 315 C HA 0.459 4.923 4.460 0.007 0.000 0.274 315 C C 1.375 176.182 174.990 -0.304 0.000 1.087 315 C CA -0.775 57.849 59.018 -0.657 0.000 1.453 315 C CB -0.802 26.166 27.740 -1.287 0.000 1.838 315 C HN 0.674 nan 8.230 nan 0.000 0.470 316 Q N 1.867 121.557 119.800 -0.185 0.000 2.047 316 Q HA -0.145 4.199 4.340 0.007 0.000 0.211 316 Q C 0.330 176.254 176.000 -0.127 0.000 1.005 316 Q CA 1.542 57.261 55.803 -0.139 0.000 0.866 316 Q CB 0.016 28.670 28.738 -0.141 0.000 0.938 316 Q HN 0.679 nan 8.270 nan 0.000 0.414 317 V N 0.084 119.926 119.914 -0.119 0.000 2.447 317 V HA 0.205 4.329 4.120 0.007 0.000 0.292 317 V C -0.937 175.128 176.094 -0.048 0.000 1.021 317 V CA -0.890 61.351 62.300 -0.099 0.000 0.850 317 V CB 1.715 33.412 31.823 -0.210 0.000 1.005 317 V HN 0.256 nan 8.190 nan 0.000 0.426 318 C N 8.868 128.195 119.300 0.045 0.000 2.264 318 C HA 0.621 5.085 4.460 0.007 0.000 0.322 318 C C -2.174 172.921 174.990 0.176 0.000 1.210 318 C CA -1.870 57.192 59.018 0.073 0.000 1.539 318 C CB 0.843 28.593 27.740 0.017 0.000 2.167 318 C HN 0.732 nan 8.230 nan 0.000 0.463 319 P HA 0.191 nan 4.420 nan 0.000 0.269 319 P C -0.860 176.561 177.300 0.201 0.000 1.215 319 P CA 0.255 63.470 63.100 0.192 0.000 0.780 319 P CB 0.811 32.596 31.700 0.141 0.000 0.898 320 V N 3.730 123.755 119.914 0.184 0.000 2.448 320 V HA 0.212 4.336 4.120 0.007 0.000 0.295 320 V C 1.244 177.401 176.094 0.104 0.000 1.025 320 V CA -0.268 62.106 62.300 0.124 0.000 0.859 320 V CB 1.110 32.965 31.823 0.052 0.000 0.988 320 V HN 0.777 nan 8.190 nan 0.000 0.431 321 H N 3.837 122.918 119.070 0.019 0.000 3.046 321 H HA 0.399 4.960 4.556 0.007 0.000 0.262 321 H C 0.465 175.756 175.328 -0.062 0.000 1.044 321 H CA -0.403 55.621 56.048 -0.040 0.000 1.209 321 H CB 1.000 30.779 29.762 0.029 0.000 1.507 321 H HN 0.532 nan 8.280 nan 0.000 0.507 322 R N 0.587 120.732 120.500 -0.592 0.000 2.604 322 R HA 0.558 4.902 4.340 0.007 0.000 0.270 322 R C -1.978 174.194 176.300 -0.213 0.000 1.052 322 R CA -0.575 55.307 56.100 -0.364 0.000 0.902 322 R CB 2.070 32.115 30.300 -0.425 0.000 1.233 322 R HN 0.118 nan 8.270 nan 0.000 0.455 323 I N 4.727 125.239 120.570 -0.096 0.000 2.478 323 I HA 0.275 4.450 4.170 0.007 0.000 0.287 323 I C -1.111 175.014 176.117 0.014 0.000 1.042 323 I CA -1.112 60.159 61.300 -0.049 0.000 1.067 323 I CB 2.032 40.005 38.000 -0.046 0.000 1.233 323 I HN 0.429 nan 8.210 nan 0.000 0.431 324 L N 8.394 129.634 121.223 0.027 0.000 2.255 324 L HA 0.372 4.716 4.340 0.007 0.000 0.289 324 L C -1.464 175.484 176.870 0.130 0.000 1.046 324 L CA -0.124 54.755 54.840 0.064 0.000 0.816 324 L CB 0.352 42.433 42.059 0.036 0.000 1.197 324 L HN 0.499 nan 8.230 nan 0.000 0.427 325 Y N 5.833 126.126 120.300 -0.012 0.000 2.338 325 Y HA 0.377 4.931 4.550 0.007 0.000 0.328 325 Y C 0.045 175.941 175.900 -0.006 0.000 0.965 325 Y CA -0.809 57.281 58.100 -0.016 0.000 1.208 325 Y CB 0.590 39.050 38.460 -0.001 0.000 1.132 325 Y HN 0.732 nan 8.280 nan 0.000 0.469 326 K N 5.345 125.568 120.400 -0.294 0.000 3.181 326 K HA -0.240 4.084 4.320 0.007 0.000 0.269 326 K C -0.456 176.065 176.600 -0.132 0.000 1.097 326 K CA 1.043 57.143 56.287 -0.312 0.000 0.783 326 K CB -1.373 30.840 32.500 -0.478 0.000 1.267 326 K HN 1.017 nan 8.250 nan 0.000 0.484 327 D N -1.361 119.000 120.400 -0.065 0.000 3.006 327 D HA -0.209 4.435 4.640 0.007 0.000 0.208 327 D C 0.165 176.463 176.300 -0.003 0.000 1.116 327 D CA 1.907 55.891 54.000 -0.027 0.000 0.998 327 D CB -0.364 40.415 40.800 -0.035 0.000 1.124 327 D HN 0.587 nan 8.370 nan 0.000 0.413 328 R N 0.900 121.405 120.500 0.008 0.000 2.255 328 R HA 0.324 4.668 4.340 0.007 0.000 0.326 328 R C -0.752 175.596 176.300 0.080 0.000 0.986 328 R CA -0.510 55.620 56.100 0.050 0.000 0.847 328 R CB 0.506 30.849 30.300 0.071 0.000 1.111 328 R HN -0.102 nan 8.270 nan 0.000 0.452 329 N N 5.217 123.959 118.700 0.070 0.000 2.414 329 N HA 0.195 4.940 4.740 0.007 0.000 0.256 329 N C -0.827 174.738 175.510 0.092 0.000 1.029 329 N CA -0.153 52.942 53.050 0.074 0.000 0.948 329 N CB 1.142 39.670 38.487 0.069 0.000 1.102 329 N HN 0.457 nan 8.380 nan 0.000 0.496 330 L N 2.492 123.766 121.223 0.086 0.000 2.282 330 L HA 0.290 4.634 4.340 0.007 0.000 0.288 330 L C 0.379 177.301 176.870 0.088 0.000 1.033 330 L CA -0.918 53.977 54.840 0.091 0.000 0.807 330 L CB 0.758 42.858 42.059 0.068 0.000 1.209 330 L HN 0.460 nan 8.230 nan 0.000 0.423 331 H N 4.434 123.533 119.070 0.048 0.000 2.646 331 H HA 0.385 4.945 4.556 0.007 0.000 0.325 331 H C -0.680 174.685 175.328 0.061 0.000 1.075 331 H CA -0.392 55.690 56.048 0.057 0.000 1.421 331 H CB 0.750 30.555 29.762 0.071 0.000 1.461 331 H HN 0.319 nan 8.280 nan 0.000 0.525 332 I N 8.453 128.691 120.570 -0.554 0.000 2.330 332 I HA 0.170 4.344 4.170 0.007 0.000 0.289 332 I C -1.896 173.910 176.117 -0.519 0.000 1.001 332 I CA -2.749 58.339 61.300 -0.354 0.000 1.193 332 I CB 1.479 39.379 38.000 -0.167 0.000 1.345 332 I HN 0.683 nan 8.210 nan 0.000 0.461 333 P HA -0.004 nan 4.420 nan 0.000 0.269 333 P C 0.966 178.296 177.300 0.050 0.000 1.376 333 P CA 0.347 63.439 63.100 -0.013 0.000 0.775 333 P CB -0.055 31.704 31.700 0.098 0.000 1.345 334 T N 0.482 115.056 114.554 0.034 0.000 2.607 334 T HA -0.158 4.196 4.350 0.007 0.000 0.267 334 T C 1.861 176.621 174.700 0.099 0.000 1.049 334 T CA 1.479 63.637 62.100 0.097 0.000 1.162 334 T CB -0.439 68.501 68.868 0.121 0.000 0.863 334 T HN 0.074 nan 8.240 nan 0.000 0.424 335 M N 1.791 121.450 119.600 0.098 0.000 2.358 335 M HA -0.041 4.443 4.480 0.007 0.000 0.264 335 M C 2.113 178.463 176.300 0.082 0.000 1.064 335 M CA 1.100 56.450 55.300 0.084 0.000 1.093 335 M CB -1.053 31.593 32.600 0.077 0.000 1.401 335 M HN 0.463 nan 8.290 nan 0.000 0.440 336 E N -1.054 119.208 120.200 0.104 0.000 2.481 336 E HA -0.030 4.324 4.350 0.007 0.000 0.195 336 E C 0.413 177.058 176.600 0.074 0.000 1.047 336 E CA 0.382 56.837 56.400 0.092 0.000 0.867 336 E CB -0.560 29.209 29.700 0.115 0.000 0.858 336 E HN 0.520 nan 8.360 nan 0.000 0.513 337 N N 1.370 120.118 118.700 0.079 0.000 2.320 337 N HA 0.077 4.821 4.740 0.007 0.000 0.237 337 N C 0.260 175.808 175.510 0.064 0.000 1.129 337 N CA 0.477 53.571 53.050 0.074 0.000 0.854 337 N CB 0.785 39.328 38.487 0.094 0.000 1.083 337 N HN 0.236 nan 8.380 nan 0.000 0.504 338 G N 3.984 112.815 108.800 0.051 0.000 2.216 338 G HA2 -0.210 3.754 3.960 0.007 0.000 0.263 338 G HA3 -0.210 3.754 3.960 0.007 0.000 0.263 338 G C -1.689 173.227 174.900 0.027 0.000 0.837 338 G CA -0.646 44.474 45.100 0.034 0.000 1.227 338 G HN 0.262 nan 8.290 nan 0.000 0.407 339 P HA -0.240 nan 4.420 nan 0.000 0.020 339 P C 0.935 178.223 177.300 -0.020 0.000 0.571 339 P CA 1.552 64.662 63.100 0.017 0.000 1.026 339 P CB -0.337 31.367 31.700 0.006 0.000 1.881 340 E N 0.280 120.482 120.200 0.004 0.000 2.038 340 E HA -0.229 4.125 4.350 0.007 0.000 0.195 340 E C 1.763 178.296 176.600 -0.110 0.000 1.000 340 E CA 1.059 57.441 56.400 -0.029 0.000 0.803 340 E CB -0.272 29.436 29.700 0.014 0.000 0.750 340 E HN 0.289 nan 8.360 nan 0.000 0.448 341 L N 0.823 121.955 121.223 -0.153 0.000 2.056 341 L HA -0.072 4.272 4.340 0.007 0.000 0.207 341 L C 2.169 178.829 176.870 -0.349 0.000 1.078 341 L CA 1.436 56.059 54.840 -0.362 0.000 0.749 341 L CB -0.394 41.293 42.059 -0.620 0.000 0.901 341 L HN 0.257 nan 8.230 nan 0.000 0.433 342 I N -0.811 119.583 120.570 -0.295 0.000 2.151 342 I HA -0.365 3.809 4.170 0.007 0.000 0.243 342 I C 2.416 178.460 176.117 -0.122 0.000 1.080 342 I CA 1.609 62.731 61.300 -0.297 0.000 1.339 342 I CB -0.371 37.453 38.000 -0.293 0.000 1.039 342 I HN 0.272 nan 8.210 nan 0.000 0.409 343 L N 0.052 121.216 121.223 -0.098 0.000 2.046 343 L HA -0.239 4.105 4.340 0.007 0.000 0.208 343 L C 2.757 179.601 176.870 -0.044 0.000 1.077 343 L CA 1.442 56.251 54.840 -0.052 0.000 0.747 343 L CB -0.538 41.494 42.059 -0.046 0.000 0.896 343 L HN 0.218 nan 8.230 nan 0.000 0.432 344 R N -0.022 120.415 120.500 -0.105 0.000 2.081 344 R HA -0.185 4.159 4.340 0.007 0.000 0.235 344 R C 2.272 178.609 176.300 0.061 0.000 1.131 344 R CA 1.675 57.709 56.100 -0.109 0.000 0.960 344 R CB -0.445 29.680 30.300 -0.292 0.000 0.856 344 R HN 0.175 nan 8.270 nan 0.000 0.436 345 F N 0.792 120.787 119.950 0.076 0.000 2.134 345 F HA -0.201 4.330 4.527 0.007 0.000 0.299 345 F C 2.635 178.436 175.800 0.000 0.000 1.097 345 F CA 1.299 59.339 58.000 0.067 0.000 1.264 345 F CB -0.130 38.809 39.000 -0.101 0.000 1.001 345 F HN 0.164 nan 8.300 nan 0.000 0.479 346 Q N 0.325 120.217 119.800 0.153 0.000 2.084 346 Q HA -0.267 4.077 4.340 0.007 0.000 0.202 346 Q C 2.143 178.187 176.000 0.074 0.000 0.978 346 Q CA 1.746 57.590 55.803 0.068 0.000 0.844 346 Q CB -0.292 28.463 28.738 0.030 0.000 0.898 346 Q HN 0.361 nan 8.270 nan 0.000 0.426 347 K N 1.177 121.619 120.400 0.071 0.000 2.009 347 K HA -0.264 4.061 4.320 0.007 0.000 0.210 347 K C 1.976 178.631 176.600 0.093 0.000 1.049 347 K CA 1.774 58.098 56.287 0.062 0.000 0.929 347 K CB -0.038 32.482 32.500 0.033 0.000 0.714 347 K HN 0.147 nan 8.250 nan 0.000 0.440 348 E N 0.365 120.653 120.200 0.146 0.000 2.077 348 E HA -0.173 4.181 4.350 0.007 0.000 0.193 348 E C 2.120 178.802 176.600 0.137 0.000 0.989 348 E CA 1.135 57.642 56.400 0.179 0.000 0.800 348 E CB -0.024 29.865 29.700 0.314 0.000 0.746 348 E HN 0.330 nan 8.360 nan 0.000 0.452 349 L N 0.784 122.074 121.223 0.113 0.000 2.046 349 L HA -0.197 4.147 4.340 0.007 0.000 0.208 349 L C 2.762 179.598 176.870 -0.056 0.000 1.077 349 L CA 1.387 56.228 54.840 0.002 0.000 0.747 349 L CB -0.445 41.553 42.059 -0.102 0.000 0.896 349 L HN 0.136 nan 8.230 nan 0.000 0.432 350 K N 0.633 121.051 120.400 0.029 0.000 2.026 350 K HA -0.222 4.102 4.320 0.007 0.000 0.208 350 K C 1.877 178.576 176.600 0.165 0.000 1.048 350 K CA 1.723 58.096 56.287 0.142 0.000 0.929 350 K CB -0.028 32.556 32.500 0.141 0.000 0.713 350 K HN 0.349 nan 8.250 nan 0.000 0.439 351 E N 0.395 120.661 120.200 0.110 0.000 2.110 351 E HA -0.187 4.167 4.350 0.007 0.000 0.193 351 E C 2.101 178.761 176.600 0.099 0.000 0.988 351 E CA 1.389 57.854 56.400 0.109 0.000 0.804 351 E CB -0.098 29.657 29.700 0.092 0.000 0.745 351 E HN 0.395 nan 8.360 nan 0.000 0.458 352 I N 0.918 121.530 120.570 0.069 0.000 2.193 352 I HA -0.263 3.911 4.170 0.007 0.000 0.240 352 I C 2.454 178.574 176.117 0.006 0.000 1.084 352 I CA 1.145 62.485 61.300 0.067 0.000 1.365 352 I CB -0.170 37.858 38.000 0.047 0.000 1.064 352 I HN 0.049 nan 8.210 nan 0.000 0.410 353 Q N -0.175 119.509 119.800 -0.193 0.000 2.124 353 Q HA -0.181 4.163 4.340 0.007 0.000 0.202 353 Q C 1.251 176.957 176.000 -0.491 0.000 0.977 353 Q CA 1.543 57.006 55.803 -0.566 0.000 0.850 353 Q CB -0.094 27.765 28.738 -1.466 0.000 0.901 353 Q HN 0.543 nan 8.270 nan 0.000 0.429 354 Y N -0.448 119.800 120.300 -0.086 0.000 2.496 354 Y HA 0.212 4.766 4.550 0.007 0.000 0.313 354 Y C 1.293 177.230 175.900 0.062 0.000 1.184 354 Y CA 0.245 58.366 58.100 0.035 0.000 1.275 354 Y CB 0.312 38.799 38.460 0.046 0.000 1.103 354 Y HN 0.202 nan 8.280 nan 0.000 0.513 355 G N 1.274 110.155 108.800 0.135 0.000 2.168 355 G HA2 -0.369 3.595 3.960 0.007 0.000 0.257 355 G HA3 -0.369 3.595 3.960 0.007 0.000 0.257 355 G C 1.092 176.063 174.900 0.119 0.000 0.997 355 G CA 0.802 45.978 45.100 0.127 0.000 0.708 355 G HN 0.705 nan 8.290 nan 0.000 0.520 356 I N -1.653 118.992 120.570 0.125 0.000 2.928 356 I HA 0.313 4.488 4.170 0.007 0.000 0.266 356 I C 0.965 177.132 176.117 0.083 0.000 1.234 356 I CA 0.985 62.343 61.300 0.097 0.000 1.483 356 I CB 0.101 38.155 38.000 0.091 0.000 1.097 356 I HN 0.396 nan 8.210 nan 0.000 0.455 357 R N 1.677 122.235 120.500 0.097 0.000 2.515 357 R HA 0.708 5.053 4.340 0.007 0.000 0.291 357 R C -0.711 175.659 176.300 0.117 0.000 1.046 357 R CA -0.429 55.726 56.100 0.091 0.000 0.914 357 R CB 1.251 31.605 30.300 0.091 0.000 1.191 357 R HN 0.033 nan 8.270 nan 0.000 0.435 358 A N 3.361 126.234 122.820 0.087 0.000 2.565 358 A HA 0.134 4.458 4.320 0.007 0.000 0.237 358 A C -0.588 177.063 177.584 0.110 0.000 1.053 358 A CA 0.630 52.720 52.037 0.088 0.000 0.755 358 A CB 0.058 19.081 19.000 0.038 0.000 0.980 358 A HN 0.823 nan 8.150 nan 0.000 0.506 359 H N 0.751 119.847 119.070 0.043 0.000 3.085 359 H HA 0.143 4.703 4.556 0.007 0.000 0.356 359 H C 0.740 176.114 175.328 0.076 0.000 1.178 359 H CA 0.196 56.254 56.048 0.016 0.000 1.214 359 H CB 1.488 31.263 29.762 0.021 0.000 1.881 359 H HN 0.906 nan 8.280 nan 0.000 0.538 360 E N 1.914 122.165 120.200 0.084 0.000 2.338 360 E HA -0.117 4.237 4.350 0.007 0.000 0.197 360 E C 0.619 177.500 176.600 0.469 0.000 1.007 360 E CA 0.584 57.092 56.400 0.181 0.000 0.849 360 E CB 0.104 29.803 29.700 -0.001 0.000 0.774 360 E HN 0.414 nan 8.360 nan 0.000 0.506 361 W N 1.016 122.587 121.300 0.452 0.000 2.519 361 W HA 0.130 4.793 4.660 0.006 0.000 0.266 361 W C 0.552 177.233 176.519 0.269 0.000 1.253 361 W CA 0.063 57.549 57.345 0.234 0.000 1.274 361 W CB -0.184 29.225 29.460 -0.084 0.000 1.114 361 W HN 0.106 nan 8.180 nan 0.000 0.596 362 M N -0.103 119.808 119.600 0.518 0.000 2.233 362 M HA 0.180 4.665 4.480 0.007 0.000 0.355 362 M C -0.812 175.742 176.300 0.423 0.000 1.191 362 M CA -1.159 54.372 55.300 0.385 0.000 1.101 362 M CB 0.302 33.078 32.600 0.293 0.000 1.592 362 M HN -0.178 nan 8.290 nan 0.000 0.461 363 F N 5.326 125.336 119.950 0.099 0.000 2.375 363 F HA 0.556 5.086 4.527 0.006 0.000 0.361 363 F C -2.313 173.513 175.800 0.042 0.000 1.117 363 F CA -2.316 55.704 58.000 0.033 0.000 1.037 363 F CB 1.331 40.122 39.000 -0.348 0.000 1.192 363 F HN 0.346 nan 8.300 nan 0.000 0.452 364 P HA 0.137 nan 4.420 nan 0.000 0.264 364 P C -0.486 176.615 177.300 -0.332 0.000 1.193 364 P CA 0.606 63.531 63.100 -0.292 0.000 0.763 364 P CB 0.621 32.185 31.700 -0.226 0.000 0.810 365 V N 0.000 119.853 119.914 -0.102 0.000 2.409 365 V HA 0.000 4.124 4.120 0.007 0.000 0.244 365 V CA 0.000 62.283 62.300 -0.029 0.000 1.235 365 V CB 0.000 31.802 31.823 -0.035 0.000 1.184 365 V HN 0.000 nan 8.190 nan 0.000 0.556