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 1nie_1_A DATA FIRST_RESID 8 DATA SEQUENCE DISTLPRVKV DLVKPPFVHA HDQVAKTGPR VVEFTMTIEE KKLVIDREGT DATA SEQUENCE EIHAMTFNGS VPGPLMVVHE NDYVELRLIN PDTNTLLHNI DFHAATGALG DATA SEQUENCE GGALTQVNPG EETTLRFKAT KPGVFVYHCA PEGMVPWHVT SGMNGAIMVL DATA SEQUENCE PRDGLKDEKG QPLTYDKIYY VGEQDFYVPK DEAGNYKKYE TPGEAYEDAV DATA SEQUENCE KAMRTLTPTH IVFNGAVGAL TGDHALTAAV GERVLVVHSQ ANRDTRPHLI DATA SEQUENCE GGHGDYVWAT GKFRNPPDLD QETWLIPGGT AGAAFYTFRQ PGVYAYVNHN DATA SEQUENCE LIEAFELGAA GHFKVTGEWN DDLMTSVVKP ASM 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.236 176.300 -0.107 0.000 2.045 8 D CA 0.000 53.962 54.000 -0.064 0.000 0.868 8 D CB 0.000 40.770 40.800 -0.050 0.000 0.688 9 I N 2.162 122.629 120.570 -0.173 0.000 2.286 9 I HA -0.135 4.057 4.170 0.037 0.000 0.248 9 I C 2.267 178.279 176.117 -0.175 0.000 1.115 9 I CA 1.708 62.846 61.300 -0.270 0.000 1.392 9 I CB -1.671 36.097 38.000 -0.385 0.000 1.065 9 I HN 0.204 nan 8.210 nan 0.000 0.418 10 S N 0.398 116.023 115.700 -0.126 0.000 2.380 10 S HA -0.221 4.272 4.470 0.037 0.000 0.229 10 S C 1.895 176.450 174.600 -0.075 0.000 1.043 10 S CA 2.065 60.212 58.200 -0.089 0.000 1.038 10 S CB -1.199 61.961 63.200 -0.067 0.000 0.872 10 S HN 0.445 nan 8.310 nan 0.000 0.456 11 T N 2.054 116.566 114.554 -0.069 0.000 3.085 11 T HA 0.297 4.670 4.350 0.037 0.000 0.263 11 T C 0.565 175.234 174.700 -0.052 0.000 1.127 11 T CA 0.166 62.234 62.100 -0.053 0.000 1.103 11 T CB -0.390 68.452 68.868 -0.042 0.000 0.921 11 T HN 0.273 nan 8.240 nan 0.000 0.510 12 L N 2.835 124.017 121.223 -0.068 0.000 2.436 12 L HA 0.302 4.664 4.340 0.037 0.000 0.265 12 L C -1.754 175.086 176.870 -0.050 0.000 1.168 12 L CA -2.083 52.725 54.840 -0.054 0.000 0.815 12 L CB 0.274 42.293 42.059 -0.066 0.000 1.109 12 L HN -0.019 nan 8.230 nan 0.000 0.462 13 P HA 0.278 nan 4.420 nan 0.000 0.274 13 P C -1.317 175.956 177.300 -0.045 0.000 1.237 13 P CA -0.454 62.623 63.100 -0.038 0.000 0.793 13 P CB 0.864 32.546 31.700 -0.030 0.000 0.977 14 R N 0.140 120.608 120.500 -0.053 0.000 2.686 14 R HA 0.711 5.073 4.340 0.037 0.000 0.283 14 R C -1.193 175.061 176.300 -0.076 0.000 0.978 14 R CA -1.104 54.954 56.100 -0.069 0.000 0.897 14 R CB 2.465 32.721 30.300 -0.074 0.000 1.192 14 R HN 0.281 nan 8.270 nan 0.000 0.457 15 V N 2.281 122.133 119.914 -0.104 0.000 2.686 15 V HA 0.473 4.615 4.120 0.037 0.000 0.306 15 V C -1.343 174.641 176.094 -0.183 0.000 1.065 15 V CA -0.803 61.428 62.300 -0.116 0.000 0.894 15 V CB 2.015 33.782 31.823 -0.094 0.000 1.004 15 V HN 0.667 nan 8.190 nan 0.000 0.424 16 K N 4.850 125.151 120.400 -0.165 0.000 2.156 16 K HA 0.701 5.043 4.320 0.037 0.000 0.271 16 K C -1.211 175.247 176.600 -0.237 0.000 0.995 16 K CA -0.222 55.940 56.287 -0.208 0.000 0.890 16 K CB 1.677 34.099 32.500 -0.130 0.000 1.073 16 K HN 0.750 nan 8.250 nan 0.000 0.454 17 V N 3.584 123.279 119.914 -0.365 0.000 2.540 17 V HA 0.484 4.626 4.120 0.037 0.000 0.302 17 V C -1.464 174.515 176.094 -0.192 0.000 1.035 17 V CA -0.639 61.458 62.300 -0.338 0.000 0.873 17 V CB 1.764 33.251 31.823 -0.560 0.000 0.992 17 V HN 0.898 nan 8.190 nan 0.000 0.428 18 D N 6.868 127.214 120.400 -0.090 0.000 2.280 18 D HA 0.324 4.986 4.640 0.037 0.000 0.243 18 D C -0.201 176.130 176.300 0.051 0.000 1.129 18 D CA -0.264 53.739 54.000 0.004 0.000 0.848 18 D CB 1.858 42.668 40.800 0.017 0.000 1.107 18 D HN 0.355 nan 8.370 nan 0.000 0.471 19 L N 2.010 123.302 121.223 0.116 0.000 2.453 19 L HA 0.300 4.662 4.340 0.037 0.000 0.261 19 L C 0.701 177.685 176.870 0.190 0.000 1.179 19 L CA -0.423 54.529 54.840 0.187 0.000 0.813 19 L CB 0.952 43.129 42.059 0.197 0.000 1.110 19 L HN 0.205 nan 8.230 nan 0.000 0.466 20 V N -0.680 119.380 119.914 0.243 0.000 2.960 20 V HA 0.585 4.728 4.120 0.037 0.000 0.315 20 V C -0.117 176.123 176.094 0.244 0.000 1.087 20 V CA -1.386 61.047 62.300 0.222 0.000 0.982 20 V CB 1.842 33.804 31.823 0.231 0.000 1.039 20 V HN 0.610 nan 8.190 nan 0.000 0.437 21 K N 2.951 123.492 120.400 0.235 0.000 2.401 21 K HA 0.433 4.776 4.320 0.037 0.000 0.278 21 K C -2.531 174.237 176.600 0.281 0.000 1.018 21 K CA -1.287 55.139 56.287 0.232 0.000 0.981 21 K CB 0.523 33.146 32.500 0.205 0.000 0.933 21 K HN 0.590 nan 8.250 nan 0.000 0.477 22 P HA -0.009 nan 4.420 nan 0.000 0.269 22 P C -2.101 175.188 177.300 -0.018 0.000 1.215 22 P CA -0.981 62.177 63.100 0.098 0.000 0.780 22 P CB 0.374 32.070 31.700 -0.007 0.000 0.898 23 P HA 0.026 nan 4.420 nan 0.000 0.245 23 P C -0.279 176.918 177.300 -0.172 0.000 1.212 23 P CA 0.498 63.426 63.100 -0.286 0.000 0.774 23 P CB 0.064 31.480 31.700 -0.474 0.000 0.999 24 F N 0.065 120.131 119.950 0.193 0.000 2.406 24 F HA 0.266 4.817 4.527 0.039 0.000 0.327 24 F C 1.078 176.974 175.800 0.160 0.000 1.153 24 F CA -0.615 57.490 58.000 0.174 0.000 1.218 24 F CB 0.368 39.455 39.000 0.145 0.000 1.215 24 F HN -0.362 nan 8.300 nan 0.000 0.570 25 V N 0.750 120.849 119.914 0.309 0.000 2.735 25 V HA 0.226 4.368 4.120 0.037 0.000 0.310 25 V C -0.085 176.141 176.094 0.220 0.000 1.061 25 V CA -1.126 61.293 62.300 0.197 0.000 0.913 25 V CB 1.565 33.444 31.823 0.092 0.000 1.005 25 V HN 0.835 nan 8.190 nan 0.000 0.428 26 H N 2.819 122.029 119.070 0.233 0.000 2.852 26 H HA 0.493 5.072 4.556 0.038 0.000 0.362 26 H C 0.207 175.707 175.328 0.286 0.000 1.122 26 H CA 0.018 56.200 56.048 0.224 0.000 1.419 26 H CB 0.995 30.887 29.762 0.217 0.000 1.401 26 H HN 0.811 nan 8.280 nan 0.000 0.609 27 A N 3.024 126.054 122.820 0.351 0.000 2.531 27 A HA 0.266 4.608 4.320 0.037 0.000 0.236 27 A C -0.288 177.495 177.584 0.331 0.000 1.062 27 A CA 0.676 52.840 52.037 0.211 0.000 0.760 27 A CB -0.648 18.427 19.000 0.125 0.000 0.995 27 A HN 1.053 nan 8.150 nan 0.000 0.501 28 H N -1.225 117.916 119.070 0.120 0.000 2.967 28 H HA 0.630 5.209 4.556 0.038 0.000 0.318 28 H C -1.826 173.563 175.328 0.102 0.000 1.375 28 H CA -1.060 55.068 56.048 0.132 0.000 1.132 28 H CB 0.782 30.590 29.762 0.077 0.000 1.848 28 H HN 0.397 nan 8.280 nan 0.000 0.524 29 D N 0.719 121.257 120.400 0.230 0.000 2.192 29 D HA 0.132 4.795 4.640 0.037 0.000 0.246 29 D C 0.394 176.881 176.300 0.312 0.000 1.042 29 D CA -0.439 53.647 54.000 0.143 0.000 0.847 29 D CB 2.455 43.319 40.800 0.106 0.000 1.186 29 D HN 0.662 nan 8.370 nan 0.000 0.461 30 Q N 0.238 120.110 119.800 0.120 0.000 2.020 30 Q HA 0.021 4.383 4.340 0.037 0.000 0.198 30 Q C 0.401 176.526 176.000 0.208 0.000 0.974 30 Q CA 0.776 56.656 55.803 0.129 0.000 0.829 30 Q CB 0.305 28.959 28.738 -0.141 0.000 0.894 30 Q HN 0.260 nan 8.270 nan 0.000 0.433 31 V N 1.565 121.511 119.914 0.054 0.000 2.432 31 V HA 0.320 4.462 4.120 0.037 0.000 0.275 31 V C -0.191 175.836 176.094 -0.111 0.000 1.043 31 V CA -0.681 61.612 62.300 -0.011 0.000 0.925 31 V CB 1.015 32.810 31.823 -0.046 0.000 0.985 31 V HN 0.252 nan 8.190 nan 0.000 0.466 32 A N 4.557 127.197 122.820 -0.300 0.000 2.492 32 A HA 0.317 4.660 4.320 0.037 0.000 0.254 32 A C 0.955 178.417 177.584 -0.204 0.000 1.091 32 A CA -0.080 51.685 52.037 -0.453 0.000 0.768 32 A CB 0.110 18.755 19.000 -0.591 0.000 1.028 32 A HN 0.857 nan 8.150 nan 0.000 0.498 33 K N 0.457 120.766 120.400 -0.151 0.000 2.356 33 K HA 0.094 4.437 4.320 0.037 0.000 0.195 33 K C 0.994 177.549 176.600 -0.075 0.000 1.037 33 K CA 1.314 57.548 56.287 -0.088 0.000 1.014 33 K CB 0.316 32.780 32.500 -0.060 0.000 0.815 33 K HN 0.907 nan 8.250 nan 0.000 0.507 34 T N -3.774 110.728 114.554 -0.087 0.000 2.883 34 T HA 0.714 5.086 4.350 0.037 0.000 0.284 34 T C 0.721 175.383 174.700 -0.065 0.000 1.041 34 T CA -0.792 61.271 62.100 -0.060 0.000 1.007 34 T CB 1.533 70.375 68.868 -0.043 0.000 1.220 34 T HN 0.025 nan 8.240 nan 0.000 0.552 35 G N -0.038 108.738 108.800 -0.040 0.000 2.525 35 G HA2 0.608 4.590 3.960 0.037 0.000 0.287 35 G HA3 0.608 4.590 3.960 0.037 0.000 0.287 35 G C -2.623 172.268 174.900 -0.014 0.000 1.350 35 G CA -1.644 43.439 45.100 -0.029 0.000 1.039 35 G HN 0.669 nan 8.290 nan 0.000 0.513 36 P HA 0.217 nan 4.420 nan 0.000 0.266 36 P C -0.263 177.068 177.300 0.052 0.000 1.195 36 P CA 0.458 63.581 63.100 0.039 0.000 0.768 36 P CB 0.570 32.309 31.700 0.066 0.000 0.838 37 R N 1.025 121.563 120.500 0.062 0.000 2.855 37 R HA 0.621 4.983 4.340 0.037 0.000 0.266 37 R C -1.246 175.095 176.300 0.068 0.000 1.034 37 R CA -1.209 54.915 56.100 0.041 0.000 0.944 37 R CB 1.471 31.774 30.300 0.006 0.000 1.219 37 R HN 0.109 nan 8.270 nan 0.000 0.474 38 V N 2.299 122.219 119.914 0.011 0.000 2.364 38 V HA 0.239 4.381 4.120 0.037 0.000 0.272 38 V C -0.335 175.715 176.094 -0.073 0.000 1.036 38 V CA -0.569 61.727 62.300 -0.008 0.000 0.880 38 V CB 1.446 33.229 31.823 -0.066 0.000 0.991 38 V HN 0.386 nan 8.190 nan 0.000 0.460 39 V N 5.480 125.333 119.914 -0.102 0.000 2.370 39 V HA 0.371 4.514 4.120 0.037 0.000 0.279 39 V C 0.134 176.026 176.094 -0.338 0.000 1.029 39 V CA -0.653 61.503 62.300 -0.240 0.000 0.870 39 V CB 1.251 32.951 31.823 -0.204 0.000 0.984 39 V HN 0.896 nan 8.190 nan 0.000 0.451 40 E N 4.642 124.592 120.200 -0.418 0.000 2.175 40 E HA 0.633 5.005 4.350 0.037 0.000 0.278 40 E C -1.380 174.939 176.600 -0.469 0.000 0.969 40 E CA -0.269 55.945 56.400 -0.310 0.000 0.796 40 E CB 1.675 31.269 29.700 -0.175 0.000 1.104 40 E HN 0.531 nan 8.360 nan 0.000 0.395 41 F N 0.388 120.295 119.950 -0.072 0.000 2.593 41 F HA 0.469 5.020 4.527 0.039 0.000 0.320 41 F C 0.178 175.959 175.800 -0.032 0.000 1.060 41 F CA -0.760 57.203 58.000 -0.061 0.000 0.940 41 F CB 2.427 41.389 39.000 -0.063 0.000 1.268 41 F HN 0.145 nan 8.300 nan 0.000 0.475 42 T N 3.098 117.768 114.554 0.193 0.000 2.879 42 T HA 0.594 4.967 4.350 0.037 0.000 0.290 42 T C -0.685 174.082 174.700 0.113 0.000 0.993 42 T CA -0.598 61.573 62.100 0.117 0.000 0.975 42 T CB 1.106 70.018 68.868 0.074 0.000 0.981 42 T HN 0.388 nan 8.240 nan 0.000 0.439 43 M N 2.340 121.999 119.600 0.098 0.000 2.395 43 M HA 0.426 4.929 4.480 0.037 0.000 0.307 43 M C -0.632 175.739 176.300 0.119 0.000 1.091 43 M CA -0.698 54.667 55.300 0.108 0.000 0.919 43 M CB 2.530 35.183 32.600 0.088 0.000 1.662 43 M HN 0.448 nan 8.290 nan 0.000 0.440 44 T N 3.748 118.369 114.554 0.111 0.000 2.779 44 T HA 0.566 4.938 4.350 0.037 0.000 0.280 44 T C 0.003 174.740 174.700 0.062 0.000 0.987 44 T CA -0.499 61.650 62.100 0.080 0.000 0.966 44 T CB 0.833 69.735 68.868 0.057 0.000 0.933 44 T HN 0.448 nan 8.240 nan 0.000 0.442 45 I N 2.959 123.537 120.570 0.013 0.000 2.529 45 I HA 0.211 4.403 4.170 0.037 0.000 0.284 45 I C 0.812 176.863 176.117 -0.111 0.000 1.082 45 I CA 0.145 61.374 61.300 -0.119 0.000 1.406 45 I CB 0.533 38.400 38.000 -0.223 0.000 1.405 45 I HN 0.467 nan 8.210 nan 0.000 0.548 46 E N 6.115 126.224 120.200 -0.152 0.000 2.283 46 E HA 0.259 4.632 4.350 0.037 0.000 0.258 46 E C -1.232 175.293 176.600 -0.125 0.000 0.893 46 E CA -0.533 55.810 56.400 -0.096 0.000 0.798 46 E CB 1.452 31.125 29.700 -0.045 0.000 1.242 46 E HN 0.539 nan 8.360 nan 0.000 0.414 47 E N 3.622 123.767 120.200 -0.092 0.000 2.229 47 E HA 0.223 4.596 4.350 0.037 0.000 0.283 47 E C -0.377 176.208 176.600 -0.025 0.000 1.030 47 E CA -0.074 56.284 56.400 -0.070 0.000 0.836 47 E CB 1.028 30.715 29.700 -0.022 0.000 1.068 47 E HN 0.342 nan 8.360 nan 0.000 0.401 48 K N 1.720 122.101 120.400 -0.032 0.000 2.575 48 K HA 0.397 4.740 4.320 0.037 0.000 0.279 48 K C -1.006 175.534 176.600 -0.099 0.000 0.969 48 K CA -1.070 55.195 56.287 -0.037 0.000 0.868 48 K CB 1.406 33.879 32.500 -0.044 0.000 1.457 48 K HN 0.067 nan 8.250 nan 0.000 0.426 49 K N 1.355 121.664 120.400 -0.152 0.000 2.270 49 K HA 0.374 4.716 4.320 0.037 0.000 0.276 49 K C -0.806 175.682 176.600 -0.187 0.000 1.023 49 K CA -0.502 55.623 56.287 -0.271 0.000 0.955 49 K CB 0.722 33.048 32.500 -0.291 0.000 0.975 49 K HN 0.464 nan 8.250 nan 0.000 0.471 50 L N 2.946 124.039 121.223 -0.217 0.000 2.464 50 L HA 0.304 4.667 4.340 0.037 0.000 0.266 50 L C -1.012 175.731 176.870 -0.213 0.000 0.965 50 L CA -1.045 53.687 54.840 -0.180 0.000 0.833 50 L CB 2.093 44.046 42.059 -0.177 0.000 1.296 50 L HN 0.418 nan 8.230 nan 0.000 0.405 51 V N 4.634 124.449 119.914 -0.166 0.000 2.407 51 V HA 0.380 4.523 4.120 0.037 0.000 0.278 51 V C 0.642 176.627 176.094 -0.181 0.000 1.037 51 V CA -0.190 62.008 62.300 -0.171 0.000 0.900 51 V CB 1.388 33.143 31.823 -0.113 0.000 0.983 51 V HN 0.788 nan 8.190 nan 0.000 0.459 52 I N 1.305 121.720 120.570 -0.257 0.000 3.968 52 I HA 0.479 4.672 4.170 0.037 0.000 0.328 52 I C 0.155 176.184 176.117 -0.148 0.000 1.290 52 I CA 0.014 61.162 61.300 -0.254 0.000 1.163 52 I CB 0.049 37.756 38.000 -0.490 0.000 1.024 52 I HN 0.760 nan 8.210 nan 0.000 0.413 53 D N -0.235 120.104 120.400 -0.100 0.000 2.664 53 D HA 0.284 4.946 4.640 0.037 0.000 0.292 53 D C 0.552 176.852 176.300 0.000 0.000 1.214 53 D CA -0.869 53.128 54.000 -0.005 0.000 0.932 53 D CB 0.950 41.808 40.800 0.097 0.000 1.420 53 D HN -0.210 nan 8.370 nan 0.000 0.471 54 R N -0.691 119.822 120.500 0.022 0.000 2.120 54 R HA -0.004 4.359 4.340 0.037 0.000 0.234 54 R C 0.912 177.225 176.300 0.022 0.000 1.123 54 R CA 1.311 57.423 56.100 0.019 0.000 0.975 54 R CB -0.155 30.159 30.300 0.023 0.000 0.866 54 R HN 0.452 nan 8.270 nan 0.000 0.446 55 E N -0.819 119.405 120.200 0.040 0.000 2.502 55 E HA 0.108 4.480 4.350 0.037 0.000 0.194 55 E C 0.777 177.396 176.600 0.032 0.000 1.062 55 E CA 0.657 57.084 56.400 0.045 0.000 0.867 55 E CB 0.552 30.300 29.700 0.079 0.000 0.888 55 E HN 0.450 nan 8.360 nan 0.000 0.510 56 G N 0.559 109.364 108.800 0.009 0.000 2.132 56 G HA2 -0.282 3.701 3.960 0.037 0.000 0.234 56 G HA3 -0.282 3.701 3.960 0.037 0.000 0.234 56 G C 0.316 175.196 174.900 -0.034 0.000 0.989 56 G CA 0.242 45.332 45.100 -0.016 0.000 0.676 56 G HN 0.251 nan 8.290 nan 0.000 0.522 57 T N 0.728 115.261 114.554 -0.034 0.000 2.867 57 T HA 0.386 4.758 4.350 0.037 0.000 0.297 57 T C 0.241 174.831 174.700 -0.184 0.000 0.989 57 T CA 0.826 62.874 62.100 -0.087 0.000 1.159 57 T CB 1.460 70.235 68.868 -0.157 0.000 0.928 57 T HN 0.464 nan 8.240 nan 0.000 0.538 58 E N 2.433 122.535 120.200 -0.164 0.000 2.212 58 E HA 0.647 5.020 4.350 0.037 0.000 0.268 58 E C -0.507 175.966 176.600 -0.212 0.000 0.902 58 E CA -0.829 55.452 56.400 -0.198 0.000 0.779 58 E CB 1.091 30.702 29.700 -0.149 0.000 1.172 58 E HN 0.686 nan 8.360 nan 0.000 0.409 59 I N -0.143 120.257 120.570 -0.282 0.000 3.042 59 I HA 0.490 4.683 4.170 0.037 0.000 0.310 59 I C -1.191 174.764 176.117 -0.270 0.000 1.117 59 I CA -1.018 60.144 61.300 -0.230 0.000 1.003 59 I CB 2.113 39.880 38.000 -0.388 0.000 1.228 59 I HN 0.513 nan 8.210 nan 0.000 0.443 60 H N 3.147 122.182 119.070 -0.058 0.000 2.818 60 H HA 0.651 5.229 4.556 0.037 0.000 0.269 60 H C 0.121 175.381 175.328 -0.115 0.000 1.277 60 H CA -0.031 55.983 56.048 -0.057 0.000 1.290 60 H CB 0.974 30.734 29.762 -0.002 0.000 1.479 60 H HN 0.780 nan 8.280 nan 0.000 0.507 61 A N 3.718 126.489 122.820 -0.081 0.000 2.371 61 A HA 0.442 4.784 4.320 0.037 0.000 0.257 61 A C -0.015 177.498 177.584 -0.119 0.000 1.089 61 A CA -0.450 51.537 52.037 -0.083 0.000 0.794 61 A CB 0.322 19.284 19.000 -0.064 0.000 1.029 61 A HN 0.701 nan 8.150 nan 0.000 0.488 62 M N 2.592 122.090 119.600 -0.171 0.000 2.078 62 M HA 0.354 4.856 4.480 0.037 0.000 0.320 62 M C -0.052 176.082 176.300 -0.277 0.000 0.969 62 M CA -0.231 54.904 55.300 -0.275 0.000 0.929 62 M CB 1.842 34.216 32.600 -0.377 0.000 1.504 62 M HN 0.872 nan 8.290 nan 0.000 0.419 63 T N -0.622 113.759 114.554 -0.288 0.000 2.930 63 T HA 0.722 5.094 4.350 0.037 0.000 0.290 63 T C -0.862 173.668 174.700 -0.283 0.000 1.052 63 T CA -0.661 61.309 62.100 -0.216 0.000 1.017 63 T CB 1.418 70.246 68.868 -0.067 0.000 1.137 63 T HN 0.279 nan 8.240 nan 0.000 0.511 64 F N 2.060 122.015 119.950 0.007 0.000 2.361 64 F HA 0.483 5.032 4.527 0.037 0.000 0.364 64 F C 0.973 176.802 175.800 0.048 0.000 1.117 64 F CA -0.674 57.344 58.000 0.031 0.000 1.071 64 F CB 0.616 39.690 39.000 0.123 0.000 1.188 64 F HN 0.753 nan 8.300 nan 0.000 0.464 65 N N 2.225 121.042 118.700 0.194 0.000 2.782 65 N HA -0.194 4.569 4.740 0.037 0.000 0.251 65 N C 1.050 176.618 175.510 0.097 0.000 1.101 65 N CA 1.320 54.453 53.050 0.138 0.000 0.764 65 N CB -1.156 37.428 38.487 0.163 0.000 1.122 65 N HN 1.074 nan 8.380 nan 0.000 0.561 66 G N -2.222 106.614 108.800 0.061 0.000 2.179 66 G HA2 -0.270 3.712 3.960 0.037 0.000 0.260 66 G HA3 -0.270 3.712 3.960 0.037 0.000 0.260 66 G C 0.025 174.950 174.900 0.042 0.000 0.977 66 G CA 1.136 46.257 45.100 0.035 0.000 0.641 66 G HN 1.511 nan 8.290 nan 0.000 0.533 67 S N -1.486 114.258 115.700 0.072 0.000 2.599 67 S HA 0.816 5.308 4.470 0.037 0.000 0.294 67 S C -0.736 173.906 174.600 0.070 0.000 1.094 67 S CA -0.517 57.723 58.200 0.068 0.000 0.931 67 S CB 3.154 66.409 63.200 0.091 0.000 1.093 67 S HN 1.023 nan 8.310 nan 0.000 0.488 68 V N 3.384 123.323 119.914 0.042 0.000 2.409 68 V HA 0.507 4.650 4.120 0.037 0.000 0.290 68 V C -2.166 173.912 176.094 -0.026 0.000 1.017 68 V CA -1.685 60.634 62.300 0.032 0.000 0.841 68 V CB 1.377 33.241 31.823 0.068 0.000 1.003 68 V HN 0.862 nan 8.190 nan 0.000 0.426 69 P HA 0.254 nan 4.420 nan 0.000 0.275 69 P C 0.347 177.720 177.300 0.121 0.000 1.266 69 P CA 0.002 63.101 63.100 -0.001 0.000 0.793 69 P CB 0.938 32.585 31.700 -0.089 0.000 1.074 70 G N 0.201 109.127 108.800 0.210 0.000 2.634 70 G HA2 0.329 4.311 3.960 0.037 0.000 0.255 70 G HA3 0.329 4.311 3.960 0.037 0.000 0.255 70 G C -2.284 172.810 174.900 0.324 0.000 1.205 70 G CA -1.068 44.231 45.100 0.332 0.000 0.884 70 G HN 0.424 nan 8.290 nan 0.000 0.549 71 P HA 0.091 nan 4.420 nan 0.000 0.269 71 P C -0.441 176.994 177.300 0.226 0.000 1.215 71 P CA -0.460 62.810 63.100 0.282 0.000 0.780 71 P CB 1.155 32.993 31.700 0.231 0.000 0.898 72 L N 3.241 124.541 121.223 0.127 0.000 2.319 72 L HA 0.283 4.646 4.340 0.037 0.000 0.280 72 L C 0.190 177.081 176.870 0.034 0.000 1.099 72 L CA 0.069 54.840 54.840 -0.114 0.000 0.828 72 L CB -0.051 41.809 42.059 -0.332 0.000 1.150 72 L HN 0.304 nan 8.230 nan 0.000 0.442 73 M N 5.014 124.607 119.600 -0.011 0.000 2.264 73 M HA 0.490 4.992 4.480 0.037 0.000 0.352 73 M C -0.948 175.380 176.300 0.048 0.000 1.173 73 M CA -0.552 54.726 55.300 -0.037 0.000 1.075 73 M CB 1.735 34.029 32.600 -0.510 0.000 1.621 73 M HN 0.288 nan 8.290 nan 0.000 0.457 74 V N 4.264 124.341 119.914 0.272 0.000 2.443 74 V HA 0.695 4.838 4.120 0.037 0.000 0.293 74 V C -0.321 175.869 176.094 0.159 0.000 1.021 74 V CA -0.706 61.583 62.300 -0.018 0.000 0.848 74 V CB 1.504 33.018 31.823 -0.515 0.000 0.998 74 V HN 0.770 nan 8.190 nan 0.000 0.424 75 V N 1.311 121.241 119.914 0.026 0.000 3.105 75 V HA 0.723 4.865 4.120 0.037 0.000 0.311 75 V C -0.909 175.092 176.094 -0.155 0.000 1.287 75 V CA -0.778 61.543 62.300 0.036 0.000 1.066 75 V CB 2.562 34.431 31.823 0.078 0.000 1.105 75 V HN 0.781 nan 8.190 nan 0.000 0.462 76 H N -0.161 118.938 119.070 0.048 0.000 2.670 76 H HA 0.470 5.048 4.556 0.038 0.000 0.361 76 H C -0.588 174.746 175.328 0.010 0.000 1.169 76 H CA -0.373 55.698 56.048 0.038 0.000 1.198 76 H CB 2.153 31.934 29.762 0.031 0.000 1.700 76 H HN 0.944 nan 8.280 nan 0.000 0.542 77 E N 1.164 121.450 120.200 0.143 0.000 2.558 77 E HA -0.149 4.224 4.350 0.037 0.000 0.255 77 E C -0.288 176.323 176.600 0.017 0.000 0.968 77 E CA 0.582 57.023 56.400 0.069 0.000 0.939 77 E CB -0.038 29.713 29.700 0.084 0.000 0.921 77 E HN 0.761 nan 8.360 nan 0.000 0.477 78 N N 2.103 120.765 118.700 -0.063 0.000 2.979 78 N HA -0.165 4.597 4.740 0.037 0.000 0.234 78 N C -1.039 174.346 175.510 -0.208 0.000 0.938 78 N CA 0.694 53.657 53.050 -0.145 0.000 0.961 78 N CB -0.474 37.968 38.487 -0.075 0.000 1.089 78 N HN 0.518 nan 8.380 nan 0.000 0.576 79 D N -0.417 119.895 120.400 -0.147 0.000 2.383 79 D HA 0.237 4.899 4.640 0.037 0.000 0.248 79 D C -0.143 175.972 176.300 -0.308 0.000 1.170 79 D CA 0.405 54.345 54.000 -0.100 0.000 0.977 79 D CB 0.397 41.187 40.800 -0.017 0.000 1.120 79 D HN 0.048 nan 8.370 nan 0.000 0.481 80 Y N -0.457 119.750 120.300 -0.154 0.000 2.341 80 Y HA 0.357 4.931 4.550 0.039 0.000 0.337 80 Y C 0.137 175.843 175.900 -0.324 0.000 1.014 80 Y CA -0.823 57.131 58.100 -0.244 0.000 1.111 80 Y CB 1.502 39.862 38.460 -0.166 0.000 1.194 80 Y HN -0.082 nan 8.280 nan 0.000 0.462 81 V N 3.498 123.117 119.914 -0.493 0.000 2.383 81 V HA 0.269 4.412 4.120 0.037 0.000 0.275 81 V C -0.321 175.582 176.094 -0.317 0.000 1.036 81 V CA -0.809 61.192 62.300 -0.498 0.000 0.889 81 V CB 1.269 32.429 31.823 -1.105 0.000 0.985 81 V HN 0.730 nan 8.190 nan 0.000 0.459 82 E N 4.018 124.160 120.200 -0.096 0.000 2.145 82 E HA 0.518 4.891 4.350 0.037 0.000 0.262 82 E C -1.496 175.133 176.600 0.050 0.000 0.883 82 E CA -0.712 55.667 56.400 -0.035 0.000 0.748 82 E CB 1.717 31.393 29.700 -0.041 0.000 1.140 82 E HN 0.574 nan 8.360 nan 0.000 0.417 83 L N 4.506 125.770 121.223 0.068 0.000 2.313 83 L HA 0.462 4.825 4.340 0.037 0.000 0.283 83 L C -0.809 176.118 176.870 0.096 0.000 1.013 83 L CA -0.444 54.466 54.840 0.118 0.000 0.816 83 L CB 1.325 43.465 42.059 0.134 0.000 1.236 83 L HN 0.438 nan 8.230 nan 0.000 0.419 84 R N 4.785 125.340 120.500 0.091 0.000 2.207 84 R HA 0.550 4.913 4.340 0.037 0.000 0.334 84 R C -1.645 174.706 176.300 0.085 0.000 1.013 84 R CA -0.700 55.444 56.100 0.073 0.000 0.858 84 R CB 0.934 31.267 30.300 0.056 0.000 1.094 84 R HN 0.674 nan 8.270 nan 0.000 0.457 85 L N 6.864 128.140 121.223 0.088 0.000 2.305 85 L HA 0.507 4.869 4.340 0.037 0.000 0.284 85 L C -1.229 175.696 176.870 0.092 0.000 1.013 85 L CA -0.359 54.543 54.840 0.103 0.000 0.819 85 L CB 1.466 43.599 42.059 0.124 0.000 1.227 85 L HN 0.620 nan 8.230 nan 0.000 0.417 86 I N 4.628 125.251 120.570 0.088 0.000 2.406 86 I HA 0.398 4.590 4.170 0.037 0.000 0.290 86 I C -0.424 175.734 176.117 0.068 0.000 0.999 86 I CA -0.545 60.797 61.300 0.071 0.000 1.124 86 I CB 1.688 39.723 38.000 0.058 0.000 1.289 86 I HN 0.546 nan 8.210 nan 0.000 0.441 87 N N 8.624 127.365 118.700 0.068 0.000 2.706 87 N HA 0.363 5.126 4.740 0.037 0.000 0.240 87 N C -2.658 172.886 175.510 0.057 0.000 1.039 87 N CA -2.242 50.851 53.050 0.072 0.000 0.888 87 N CB 1.207 39.763 38.487 0.115 0.000 1.128 87 N HN 0.201 nan 8.380 nan 0.000 0.512 88 P HA 0.054 nan 4.420 nan 0.000 0.268 88 P C 0.225 177.547 177.300 0.036 0.000 1.208 88 P CA 0.029 63.150 63.100 0.035 0.000 0.777 88 P CB 0.981 32.697 31.700 0.027 0.000 0.875 89 D N 0.552 120.970 120.400 0.031 0.000 2.384 89 D HA -0.120 4.543 4.640 0.037 0.000 0.222 89 D C 1.004 177.319 176.300 0.026 0.000 0.976 89 D CA 1.272 55.288 54.000 0.028 0.000 0.915 89 D CB -0.934 39.879 40.800 0.023 0.000 0.896 89 D HN 0.419 nan 8.370 nan 0.000 0.523 90 T N -2.512 112.058 114.554 0.026 0.000 3.085 90 T HA -0.026 4.347 4.350 0.037 0.000 0.263 90 T C 0.988 175.705 174.700 0.028 0.000 1.127 90 T CA -0.180 61.935 62.100 0.024 0.000 1.103 90 T CB -0.052 68.829 68.868 0.021 0.000 0.921 90 T HN -0.049 nan 8.240 nan 0.000 0.510 91 N N 1.995 120.717 118.700 0.036 0.000 2.434 91 N HA 0.285 5.047 4.740 0.037 0.000 0.266 91 N C 1.292 176.829 175.510 0.044 0.000 1.223 91 N CA 0.415 53.495 53.050 0.049 0.000 0.972 91 N CB 1.503 40.040 38.487 0.083 0.000 1.207 91 N HN 0.454 nan 8.380 nan 0.000 0.525 92 T N -2.917 111.662 114.554 0.042 0.000 2.985 92 T HA 0.357 4.730 4.350 0.037 0.000 0.254 92 T C 0.613 175.309 174.700 -0.006 0.000 1.021 92 T CA 0.064 62.174 62.100 0.017 0.000 0.957 92 T CB 0.050 68.923 68.868 0.008 0.000 1.047 92 T HN 0.226 nan 8.240 nan 0.000 0.511 93 L N 1.144 122.353 121.223 -0.024 0.000 2.323 93 L HA 0.681 5.043 4.340 0.037 0.000 0.265 93 L C -0.637 176.066 176.870 -0.279 0.000 1.012 93 L CA -1.637 53.110 54.840 -0.154 0.000 0.820 93 L CB 2.107 44.011 42.059 -0.259 0.000 1.334 93 L HN 0.071 nan 8.230 nan 0.000 0.427 94 L N 1.269 122.337 121.223 -0.258 0.000 2.380 94 L HA 0.369 4.732 4.340 0.037 0.000 0.273 94 L C -0.606 176.013 176.870 -0.418 0.000 1.138 94 L CA 0.533 55.249 54.840 -0.207 0.000 0.832 94 L CB 0.119 42.108 42.059 -0.117 0.000 1.124 94 L HN 0.442 nan 8.230 nan 0.000 0.454 95 H N 3.074 122.163 119.070 0.033 0.000 2.949 95 H HA 0.606 5.184 4.556 0.037 0.000 0.356 95 H C -0.948 174.396 175.328 0.027 0.000 1.212 95 H CA -0.780 55.285 56.048 0.029 0.000 1.136 95 H CB 1.970 31.745 29.762 0.021 0.000 1.869 95 H HN 0.802 nan 8.280 nan 0.000 0.556 96 N N 0.295 119.109 118.700 0.189 0.000 3.364 96 N HA 0.360 5.123 4.740 0.037 0.000 0.294 96 N C -1.558 174.070 175.510 0.196 0.000 1.562 96 N CA -0.670 52.467 53.050 0.145 0.000 0.862 96 N CB 1.886 40.414 38.487 0.068 0.000 1.691 96 N HN 0.632 nan 8.380 nan 0.000 0.572 97 I N -0.550 120.081 120.570 0.103 0.000 2.692 97 I HA 0.378 4.570 4.170 0.037 0.000 0.293 97 I C -1.918 174.119 176.117 -0.133 0.000 1.200 97 I CA -0.464 60.828 61.300 -0.013 0.000 1.036 97 I CB 1.922 39.813 38.000 -0.181 0.000 1.258 97 I HN 0.643 nan 8.210 nan 0.000 0.421 98 D N 6.929 127.160 120.400 -0.282 0.000 2.481 98 D HA 0.350 5.012 4.640 0.037 0.000 0.246 98 D C -1.676 174.392 176.300 -0.387 0.000 1.109 98 D CA -0.058 53.778 54.000 -0.274 0.000 0.845 98 D CB 0.951 41.557 40.800 -0.322 0.000 1.160 98 D HN 0.196 nan 8.370 nan 0.000 0.534 99 F N 2.789 122.597 119.950 -0.238 0.000 2.385 99 F HA 0.280 4.828 4.527 0.035 0.000 0.360 99 F C 1.792 177.495 175.800 -0.162 0.000 1.122 99 F CA -0.500 57.345 58.000 -0.258 0.000 1.090 99 F CB 1.288 39.949 39.000 -0.565 0.000 1.150 99 F HN 0.535 nan 8.300 nan 0.000 0.472 100 H N 1.942 121.012 119.070 0.001 0.000 2.521 100 H HA -0.076 4.501 4.556 0.035 0.000 0.286 100 H C 1.841 177.049 175.328 -0.201 0.000 1.034 100 H CA 0.576 56.639 56.048 0.025 0.000 1.278 100 H CB 0.478 30.377 29.762 0.229 0.000 1.386 100 H HN 0.746 nan 8.280 nan 0.000 0.567 101 A N 1.033 123.621 122.820 -0.387 0.000 2.119 101 A HA 0.261 4.604 4.320 0.037 0.000 0.216 101 A C 1.406 178.591 177.584 -0.664 0.000 1.152 101 A CA 0.523 51.894 52.037 -1.109 0.000 0.708 101 A CB -0.023 18.482 19.000 -0.824 0.000 0.805 101 A HN 0.316 nan 8.150 nan 0.000 0.460 102 A N -0.839 121.597 122.820 -0.641 0.000 2.269 102 A HA 0.621 4.963 4.320 0.037 0.000 0.319 102 A C -0.018 177.396 177.584 -0.283 0.000 1.110 102 A CA -0.172 51.485 52.037 -0.634 0.000 0.847 102 A CB 0.435 18.791 19.000 -1.073 0.000 1.161 102 A HN 0.154 nan 8.150 nan 0.000 0.497 103 T N 0.591 115.042 114.554 -0.171 0.000 2.786 103 T HA 0.669 5.042 4.350 0.037 0.000 0.283 103 T C 0.100 174.766 174.700 -0.057 0.000 0.992 103 T CA 0.590 62.638 62.100 -0.086 0.000 0.954 103 T CB 0.872 69.714 68.868 -0.044 0.000 0.934 103 T HN 2.195 nan 8.240 nan 0.000 0.440 104 G N 1.968 110.740 108.800 -0.048 0.000 2.619 104 G HA2 0.393 4.375 3.960 0.037 0.000 0.686 104 G HA3 0.393 4.375 3.960 0.037 0.000 0.686 104 G C 0.229 175.113 174.900 -0.026 0.000 1.256 104 G CA -0.310 44.775 45.100 -0.026 0.000 0.826 104 G HN 1.786 nan 8.290 nan 0.000 0.619 105 A N -0.615 122.199 122.820 -0.011 0.000 2.665 105 A HA 0.158 4.500 4.320 0.037 0.000 0.301 105 A C 1.528 179.106 177.584 -0.010 0.000 1.509 105 A CA 1.446 53.481 52.037 -0.005 0.000 0.789 105 A CB -1.379 17.623 19.000 0.005 0.000 1.024 105 A HN 2.671 nan 8.150 nan 0.000 0.460 106 L N -3.633 117.581 121.223 -0.014 0.000 3.717 106 L HA -0.186 4.177 4.340 0.037 0.000 0.414 106 L C 1.751 178.604 176.870 -0.027 0.000 1.228 106 L CA 2.067 56.899 54.840 -0.014 0.000 0.918 106 L CB -2.236 39.823 42.059 -0.001 0.000 1.865 106 L HN 2.384 nan 8.230 nan 0.000 0.922 107 G N -1.812 106.959 108.800 -0.049 0.000 2.168 107 G HA2 0.092 4.074 3.960 0.037 0.000 0.263 107 G HA3 0.092 4.074 3.960 0.037 0.000 0.263 107 G C 1.624 176.487 174.900 -0.062 0.000 0.977 107 G CA 0.963 46.017 45.100 -0.077 0.000 0.659 107 G HN 2.063 nan 8.290 nan 0.000 0.533 108 G N -1.863 106.920 108.800 -0.029 0.000 2.218 108 G HA2 0.129 4.112 3.960 0.037 0.000 0.216 108 G HA3 0.129 4.112 3.960 0.037 0.000 0.216 108 G C 1.959 176.875 174.900 0.026 0.000 0.994 108 G CA 1.047 46.158 45.100 0.018 0.000 0.637 108 G HN 1.836 nan 8.290 nan 0.000 0.505 109 G N 1.050 109.851 108.800 0.001 0.000 2.442 109 G HA2 0.169 4.151 3.960 0.037 0.000 0.219 109 G HA3 0.169 4.151 3.960 0.037 0.000 0.219 109 G C 1.897 176.806 174.900 0.016 0.000 1.141 109 G CA 2.515 47.617 45.100 0.005 0.000 0.763 109 G HN 1.613 nan 8.290 nan 0.000 0.554 110 A N -0.496 122.332 122.820 0.013 0.000 2.168 110 A HA 0.317 4.659 4.320 0.037 0.000 0.215 110 A C 1.931 179.528 177.584 0.021 0.000 1.152 110 A CA 0.805 52.851 52.037 0.014 0.000 0.716 110 A CB -0.049 18.957 19.000 0.011 0.000 0.794 110 A HN 0.296 nan 8.150 nan 0.000 0.465 111 L N -0.731 120.510 121.223 0.029 0.000 2.664 111 L HA 0.119 4.481 4.340 0.037 0.000 0.233 111 L C 1.606 178.505 176.870 0.048 0.000 1.113 111 L CA 1.693 56.556 54.840 0.037 0.000 0.896 111 L CB 0.140 42.224 42.059 0.042 0.000 1.163 111 L HN 0.471 nan 8.230 nan 0.000 0.497 112 T N -4.592 109.994 114.554 0.052 0.000 3.228 112 T HA 0.236 4.609 4.350 0.037 0.000 0.278 112 T C 0.540 175.280 174.700 0.066 0.000 1.014 112 T CA -0.376 61.765 62.100 0.068 0.000 0.904 112 T CB -0.210 68.711 68.868 0.088 0.000 1.110 112 T HN 0.087 nan 8.240 nan 0.000 0.541 113 Q N 2.228 122.056 119.800 0.046 0.000 2.286 113 Q HA 0.432 4.795 4.340 0.037 0.000 0.265 113 Q C -0.286 175.740 176.000 0.043 0.000 1.080 113 Q CA -0.419 55.406 55.803 0.038 0.000 0.906 113 Q CB 0.881 29.629 28.738 0.016 0.000 1.227 113 Q HN 0.566 nan 8.270 nan 0.000 0.409 114 V N 0.497 120.447 119.914 0.059 0.000 2.487 114 V HA 0.515 4.658 4.120 0.037 0.000 0.298 114 V C -0.316 175.811 176.094 0.056 0.000 1.028 114 V CA -1.171 61.166 62.300 0.061 0.000 0.860 114 V CB 1.721 33.593 31.823 0.081 0.000 0.991 114 V HN 0.581 nan 8.190 nan 0.000 0.427 115 N N 3.583 122.305 118.700 0.036 0.000 2.434 115 N HA 0.486 5.249 4.740 0.037 0.000 0.266 115 N C -2.737 172.799 175.510 0.043 0.000 1.223 115 N CA -1.481 51.583 53.050 0.024 0.000 0.972 115 N CB 1.139 39.633 38.487 0.012 0.000 1.207 115 N HN 0.445 nan 8.380 nan 0.000 0.525 116 P HA 0.057 nan 4.420 nan 0.000 0.264 116 P C 0.603 177.925 177.300 0.037 0.000 1.193 116 P CA 0.859 63.988 63.100 0.048 0.000 0.763 116 P CB 0.274 31.997 31.700 0.038 0.000 0.810 117 G N 1.515 110.339 108.800 0.039 0.000 2.176 117 G HA2 -0.189 3.793 3.960 0.037 0.000 0.232 117 G HA3 -0.189 3.793 3.960 0.037 0.000 0.232 117 G C -0.045 174.875 174.900 0.033 0.000 0.986 117 G CA -0.309 44.810 45.100 0.032 0.000 0.643 117 G HN 0.538 nan 8.290 nan 0.000 0.522 118 E N 0.137 120.360 120.200 0.040 0.000 2.281 118 E HA 0.642 5.014 4.350 0.037 0.000 0.262 118 E C -0.011 176.618 176.600 0.048 0.000 0.933 118 E CA -0.563 55.861 56.400 0.040 0.000 0.809 118 E CB 1.513 31.236 29.700 0.039 0.000 1.242 118 E HN 0.597 nan 8.360 nan 0.000 0.418 119 E N -0.205 120.023 120.200 0.046 0.000 2.449 119 E HA 0.670 5.042 4.350 0.037 0.000 0.278 119 E C -1.191 175.440 176.600 0.051 0.000 0.992 119 E CA -0.817 55.615 56.400 0.052 0.000 0.807 119 E CB 2.487 32.215 29.700 0.047 0.000 1.350 119 E HN 0.333 nan 8.360 nan 0.000 0.462 120 T N -0.396 114.192 114.554 0.057 0.000 2.802 120 T HA 0.464 4.837 4.350 0.037 0.000 0.311 120 T C -1.646 173.089 174.700 0.060 0.000 1.405 120 T CA -0.432 61.701 62.100 0.055 0.000 1.016 120 T CB 2.099 71.003 68.868 0.061 0.000 1.352 120 T HN 0.483 nan 8.240 nan 0.000 0.498 121 T N 3.059 117.644 114.554 0.053 0.000 2.890 121 T HA 0.625 4.997 4.350 0.037 0.000 0.295 121 T C -1.215 173.520 174.700 0.059 0.000 0.993 121 T CA -0.447 61.685 62.100 0.054 0.000 0.979 121 T CB 1.060 69.948 68.868 0.034 0.000 0.967 121 T HN 0.533 nan 8.240 nan 0.000 0.441 122 L N 3.286 124.558 121.223 0.081 0.000 2.334 122 L HA 0.801 5.164 4.340 0.037 0.000 0.276 122 L C -0.297 176.628 176.870 0.091 0.000 1.014 122 L CA -0.603 54.296 54.840 0.099 0.000 0.815 122 L CB 1.439 43.585 42.059 0.145 0.000 1.268 122 L HN 0.592 nan 8.230 nan 0.000 0.428 123 R N 4.069 124.625 120.500 0.095 0.000 2.628 123 R HA 0.699 5.061 4.340 0.037 0.000 0.288 123 R C -1.902 174.495 176.300 0.162 0.000 0.980 123 R CA -0.568 55.571 56.100 0.065 0.000 0.891 123 R CB 1.401 31.721 30.300 0.032 0.000 1.188 123 R HN 0.656 nan 8.270 nan 0.000 0.450 124 F N 0.527 120.462 119.950 -0.025 0.000 2.631 124 F HA 0.497 5.046 4.527 0.037 0.000 0.308 124 F C -1.487 174.256 175.800 -0.095 0.000 1.097 124 F CA -1.193 56.773 58.000 -0.058 0.000 0.952 124 F CB 1.444 40.352 39.000 -0.153 0.000 1.307 124 F HN 0.335 nan 8.300 nan 0.000 0.450 125 K N 2.331 122.742 120.400 0.019 0.000 2.258 125 K HA 0.701 5.044 4.320 0.037 0.000 0.284 125 K C -0.412 176.110 176.600 -0.130 0.000 1.051 125 K CA -0.576 55.511 56.287 -0.333 0.000 0.923 125 K CB 1.301 33.577 32.500 -0.373 0.000 1.046 125 K HN 0.930 nan 8.250 nan 0.000 0.474 126 A N 3.867 126.527 122.820 -0.267 0.000 2.915 126 A HA 0.071 4.413 4.320 0.037 0.000 0.292 126 A C 1.043 178.575 177.584 -0.087 0.000 1.632 126 A CA -0.309 51.667 52.037 -0.102 0.000 1.337 126 A CB -0.624 18.292 19.000 -0.140 0.000 1.111 126 A HN 0.932 nan 8.150 nan 0.000 0.569 127 T N -1.135 113.384 114.554 -0.059 0.000 3.023 127 T HA 0.081 4.453 4.350 0.037 0.000 0.266 127 T C 0.648 175.358 174.700 0.018 0.000 1.093 127 T CA 0.890 62.969 62.100 -0.035 0.000 1.129 127 T CB -0.174 68.677 68.868 -0.029 0.000 0.899 127 T HN 0.506 nan 8.240 nan 0.000 0.491 128 K N 2.542 122.972 120.400 0.050 0.000 2.345 128 K HA 0.468 4.810 4.320 0.037 0.000 0.255 128 K C -2.996 173.750 176.600 0.243 0.000 0.934 128 K CA -2.482 53.895 56.287 0.149 0.000 0.801 128 K CB 2.244 34.879 32.500 0.225 0.000 1.137 128 K HN 0.096 nan 8.250 nan 0.000 0.424 129 P HA 0.341 nan 4.420 nan 0.000 0.284 129 P C -0.234 177.070 177.300 0.006 0.000 1.253 129 P CA -0.036 63.177 63.100 0.190 0.000 0.800 129 P CB 1.567 33.382 31.700 0.191 0.000 0.961 130 G N 0.623 109.314 108.800 -0.181 0.000 2.369 130 G HA2 0.300 4.283 3.960 0.037 0.000 0.293 130 G HA3 0.300 4.283 3.960 0.037 0.000 0.293 130 G C -1.241 173.234 174.900 -0.709 0.000 1.301 130 G CA -0.402 44.060 45.100 -1.063 0.000 0.913 130 G HN 0.477 nan 8.290 nan 0.000 0.540 131 V N -1.790 117.610 119.914 -0.856 0.000 2.427 131 V HA 0.905 5.047 4.120 0.037 0.000 0.286 131 V C -0.431 175.381 176.094 -0.471 0.000 1.034 131 V CA -0.903 61.171 62.300 -0.377 0.000 0.893 131 V CB 0.748 32.436 31.823 -0.225 0.000 0.982 131 V HN 0.717 nan 8.190 nan 0.000 0.452 132 F N 1.845 121.758 119.950 -0.061 0.000 2.593 132 F HA 0.738 5.294 4.527 0.049 0.000 0.320 132 F C 0.128 175.908 175.800 -0.034 0.000 1.060 132 F CA -1.063 56.942 58.000 0.009 0.000 0.940 132 F CB 2.162 41.211 39.000 0.080 0.000 1.268 132 F HN 0.358 nan 8.300 nan 0.000 0.475 133 V N 1.788 121.772 119.914 0.117 0.000 2.644 133 V HA 0.322 4.465 4.120 0.037 0.000 0.295 133 V C -1.026 174.911 176.094 -0.262 0.000 1.053 133 V CA -0.567 61.640 62.300 -0.155 0.000 0.987 133 V CB 1.290 32.975 31.823 -0.229 0.000 1.006 133 V HN 0.624 nan 8.190 nan 0.000 0.472 134 Y N 2.735 122.867 120.300 -0.280 0.000 2.462 134 Y HA 0.888 5.462 4.550 0.039 0.000 0.346 134 Y C -0.621 175.096 175.900 -0.305 0.000 0.976 134 Y CA -1.545 56.245 58.100 -0.517 0.000 1.044 134 Y CB 1.261 39.187 38.460 -0.891 0.000 1.230 134 Y HN 0.875 nan 8.280 nan 0.000 0.455 135 H N 0.307 119.357 119.070 -0.034 0.000 3.003 135 H HA 0.502 5.080 4.556 0.036 0.000 0.327 135 H C -1.475 173.999 175.328 0.243 0.000 1.353 135 H CA -1.517 54.632 56.048 0.168 0.000 1.142 135 H CB 0.762 30.557 29.762 0.056 0.000 1.864 135 H HN 1.107 nan 8.280 nan 0.000 0.529 136 C N 1.766 121.373 119.300 0.511 0.000 2.644 136 C HA 0.758 5.240 4.460 0.037 0.000 0.417 136 C C 0.711 175.882 174.990 0.303 0.000 1.304 136 C CA 0.688 59.914 59.018 0.347 0.000 2.035 136 C CB -1.153 26.744 27.740 0.262 0.000 2.673 136 C HN 0.974 nan 8.230 nan 0.000 0.602 137 A N 6.778 129.683 122.820 0.141 0.000 3.422 137 A HA 0.530 4.873 4.320 0.037 0.000 0.271 137 A C -2.937 174.644 177.584 -0.005 0.000 1.104 137 A CA -0.679 51.426 52.037 0.113 0.000 0.899 137 A CB 0.197 19.289 19.000 0.154 0.000 1.309 137 A HN 0.724 nan 8.150 nan 0.000 0.580 138 P HA 0.340 nan 4.420 nan 0.000 0.280 138 P C -0.064 177.186 177.300 -0.084 0.000 1.244 138 P CA -0.139 62.868 63.100 -0.154 0.000 0.784 138 P CB 0.839 32.326 31.700 -0.354 0.000 0.913 139 E N 2.645 122.819 120.200 -0.042 0.000 2.694 139 E HA 0.167 4.540 4.350 0.037 0.000 0.250 139 E C 1.423 178.017 176.600 -0.009 0.000 0.963 139 E CA 1.870 58.262 56.400 -0.013 0.000 0.949 139 E CB -0.855 28.839 29.700 -0.009 0.000 0.911 139 E HN 0.741 nan 8.360 nan 0.000 0.500 140 G N 3.872 112.683 108.800 0.018 0.000 2.253 140 G HA2 -0.297 3.686 3.960 0.037 0.000 0.251 140 G HA3 -0.297 3.686 3.960 0.037 0.000 0.251 140 G C 0.622 175.573 174.900 0.085 0.000 0.998 140 G CA 0.555 45.678 45.100 0.039 0.000 0.621 140 G HN 0.735 nan 8.290 nan 0.000 0.524 141 M N -0.370 119.281 119.600 0.085 0.000 3.017 141 M HA 0.611 5.113 4.480 0.037 0.000 0.423 141 M C 1.155 177.585 176.300 0.217 0.000 1.395 141 M CA -0.334 55.103 55.300 0.229 0.000 0.816 141 M CB 0.527 33.318 32.600 0.317 0.000 1.440 141 M HN -0.064 nan 8.290 nan 0.000 0.506 142 V N 2.148 122.140 119.914 0.129 0.000 2.233 142 V HA -0.133 4.009 4.120 0.037 0.000 0.247 142 V C -0.150 176.054 176.094 0.184 0.000 1.050 142 V CA 2.405 64.782 62.300 0.128 0.000 1.010 142 V CB -1.863 30.028 31.823 0.115 0.000 0.637 142 V HN 0.427 nan 8.190 nan 0.000 0.444 143 P HA -0.216 nan 4.420 nan 0.000 0.218 143 P C 1.457 178.916 177.300 0.265 0.000 1.148 143 P CA 1.867 65.059 63.100 0.152 0.000 0.822 143 P CB -0.197 31.553 31.700 0.084 0.000 0.784 144 W N 1.255 122.649 121.300 0.156 0.000 2.358 144 W HA -0.141 4.541 4.660 0.036 0.000 0.303 144 W C 2.476 179.129 176.519 0.222 0.000 1.208 144 W CA 1.486 58.950 57.345 0.198 0.000 1.274 144 W CB -1.312 28.320 29.460 0.288 0.000 1.138 144 W HN 0.110 nan 8.180 nan 0.000 0.515 145 H N -1.471 117.624 119.070 0.041 0.000 2.395 145 H HA -0.111 4.467 4.556 0.037 0.000 0.299 145 H C 2.177 177.489 175.328 -0.027 0.000 1.070 145 H CA 1.751 57.735 56.048 -0.106 0.000 1.356 145 H CB -0.282 29.470 29.762 -0.018 0.000 1.401 145 H HN -0.025 nan 8.280 nan 0.000 0.524 146 V N 0.959 120.973 119.914 0.167 0.000 2.307 146 V HA -0.210 3.932 4.120 0.037 0.000 0.245 146 V C 2.623 178.754 176.094 0.062 0.000 1.045 146 V CA 2.229 64.578 62.300 0.081 0.000 1.024 146 V CB -0.684 31.129 31.823 -0.017 0.000 0.651 146 V HN 0.603 nan 8.190 nan 0.000 0.449 147 T N -3.243 111.382 114.554 0.118 0.000 3.160 147 T HA 0.001 4.374 4.350 0.037 0.000 0.257 147 T C 1.350 176.204 174.700 0.256 0.000 1.147 147 T CA 0.981 63.191 62.100 0.184 0.000 1.064 147 T CB -0.045 69.010 68.868 0.312 0.000 0.949 147 T HN 0.314 nan 8.240 nan 0.000 0.526 148 S N 0.427 116.209 115.700 0.137 0.000 2.572 148 S HA 0.503 4.995 4.470 0.037 0.000 0.228 148 S C 1.606 176.297 174.600 0.151 0.000 0.963 148 S CA 0.007 58.281 58.200 0.123 0.000 0.939 148 S CB 0.039 63.118 63.200 -0.202 0.000 0.804 148 S HN 0.920 nan 8.310 nan 0.000 0.480 149 G N 1.666 110.535 108.800 0.115 0.000 2.157 149 G HA2 -0.249 3.733 3.960 0.037 0.000 0.239 149 G HA3 -0.249 3.733 3.960 0.037 0.000 0.239 149 G C 0.174 175.085 174.900 0.017 0.000 0.982 149 G CA -0.007 45.127 45.100 0.057 0.000 0.650 149 G HN 0.482 nan 8.290 nan 0.000 0.527 150 M N 1.677 121.273 119.600 -0.006 0.000 3.422 150 M HA 0.416 4.919 4.480 0.037 0.000 0.248 150 M C 0.260 176.707 176.300 0.245 0.000 1.433 150 M CA 0.116 55.398 55.300 -0.030 0.000 1.592 150 M CB -0.586 31.901 32.600 -0.188 0.000 1.078 150 M HN 0.578 nan 8.290 nan 0.000 0.578 151 N N 0.143 119.013 118.700 0.284 0.000 2.859 151 N HA 0.860 5.622 4.740 0.037 0.000 0.250 151 N C -0.833 174.634 175.510 -0.072 0.000 1.341 151 N CA -0.933 52.225 53.050 0.180 0.000 0.881 151 N CB 1.317 39.838 38.487 0.056 0.000 1.516 151 N HN 0.196 nan 8.380 nan 0.000 0.503 152 G N -0.771 107.613 108.800 -0.694 0.000 2.772 152 G HA2 0.896 4.878 3.960 0.037 0.000 0.284 152 G HA3 0.896 4.878 3.960 0.037 0.000 0.284 152 G C -1.783 172.516 174.900 -1.002 0.000 1.217 152 G CA -0.303 44.300 45.100 -0.828 0.000 0.831 152 G HN 1.085 nan 8.290 nan 0.000 0.523 153 A N -1.042 121.271 122.820 -0.845 0.000 2.606 153 A HA 0.774 5.117 4.320 0.037 0.000 0.293 153 A C -1.776 175.759 177.584 -0.081 0.000 1.082 153 A CA -0.422 51.366 52.037 -0.414 0.000 0.685 153 A CB 1.554 20.317 19.000 -0.395 0.000 1.284 153 A HN 1.551 nan 8.150 nan 0.000 0.408 154 I N 1.022 121.655 120.570 0.105 0.000 2.533 154 I HA 0.672 4.865 4.170 0.037 0.000 0.290 154 I C -0.856 175.331 176.117 0.116 0.000 1.056 154 I CA -0.947 60.442 61.300 0.148 0.000 1.057 154 I CB 1.576 39.755 38.000 0.299 0.000 1.240 154 I HN 0.837 nan 8.210 nan 0.000 0.423 155 M N 8.111 127.725 119.600 0.024 0.000 2.149 155 M HA 0.470 4.973 4.480 0.037 0.000 0.342 155 M C -1.726 174.609 176.300 0.058 0.000 1.068 155 M CA -0.622 54.697 55.300 0.031 0.000 0.991 155 M CB 1.337 33.904 32.600 -0.054 0.000 1.596 155 M HN 0.420 nan 8.290 nan 0.000 0.439 156 V N 7.187 127.190 119.914 0.149 0.000 2.277 156 V HA 0.316 4.458 4.120 0.037 0.000 0.269 156 V C -0.074 176.113 176.094 0.155 0.000 1.036 156 V CA -0.572 61.804 62.300 0.127 0.000 0.821 156 V CB 0.616 32.561 31.823 0.203 0.000 1.052 156 V HN 0.821 nan 8.190 nan 0.000 0.462 157 L N 6.906 128.137 121.223 0.014 0.000 2.397 157 L HA 0.351 4.714 4.340 0.037 0.000 0.271 157 L C -2.097 174.843 176.870 0.117 0.000 1.148 157 L CA -1.554 53.300 54.840 0.024 0.000 0.825 157 L CB 1.069 43.021 42.059 -0.178 0.000 1.117 157 L HN 0.349 nan 8.230 nan 0.000 0.456 158 P HA 0.033 nan 4.420 nan 0.000 0.269 158 P C 0.157 177.561 177.300 0.174 0.000 1.215 158 P CA -0.296 62.874 63.100 0.116 0.000 0.780 158 P CB 0.496 32.224 31.700 0.047 0.000 0.898 159 R N 2.182 122.761 120.500 0.132 0.000 2.241 159 R HA -0.132 4.230 4.340 0.037 0.000 0.224 159 R C 0.340 176.647 176.300 0.013 0.000 1.101 159 R CA 1.533 57.677 56.100 0.073 0.000 0.995 159 R CB -0.333 29.971 30.300 0.007 0.000 0.870 159 R HN 0.586 nan 8.270 nan 0.000 0.463 160 D N -1.319 119.094 120.400 0.021 0.000 2.463 160 D HA 0.161 4.823 4.640 0.037 0.000 0.224 160 D C 0.677 176.967 176.300 -0.017 0.000 1.174 160 D CA 0.342 54.337 54.000 -0.010 0.000 0.829 160 D CB 0.048 40.837 40.800 -0.017 0.000 0.993 160 D HN 0.240 nan 8.370 nan 0.000 0.497 161 G N 0.321 109.125 108.800 0.006 0.000 2.750 161 G HA2 -0.213 3.770 3.960 0.037 0.000 0.228 161 G HA3 -0.213 3.770 3.960 0.037 0.000 0.228 161 G C -0.566 174.255 174.900 -0.132 0.000 1.367 161 G CA -0.386 44.688 45.100 -0.044 0.000 0.871 161 G HN 0.334 nan 8.290 nan 0.000 0.560 162 L N 0.347 121.453 121.223 -0.195 0.000 2.418 162 L HA 0.594 4.956 4.340 0.037 0.000 0.265 162 L C 0.514 177.279 176.870 -0.176 0.000 1.143 162 L CA -0.517 54.148 54.840 -0.293 0.000 0.809 162 L CB 0.988 42.833 42.059 -0.358 0.000 1.124 162 L HN 0.480 nan 8.230 nan 0.000 0.456 163 K N 0.824 121.156 120.400 -0.113 0.000 2.482 163 K HA 0.367 4.709 4.320 0.037 0.000 0.257 163 K C -1.065 175.492 176.600 -0.071 0.000 0.969 163 K CA -0.836 55.397 56.287 -0.090 0.000 0.842 163 K CB 2.012 34.491 32.500 -0.035 0.000 1.359 163 K HN 0.570 nan 8.250 nan 0.000 0.441 164 D N 0.167 120.446 120.400 -0.201 0.000 2.478 164 D HA -0.004 4.658 4.640 0.037 0.000 0.274 164 D C -0.215 176.043 176.300 -0.070 0.000 1.234 164 D CA -0.398 53.441 54.000 -0.267 0.000 1.069 164 D CB 0.728 41.304 40.800 -0.372 0.000 1.113 164 D HN 0.100 nan 8.370 nan 0.000 0.571 165 E N -0.419 119.764 120.200 -0.028 0.000 2.265 165 E HA -0.249 nan 4.350 nan 0.000 0.196 165 E C 0.836 177.435 176.600 -0.002 0.000 0.996 165 E CA 1.711 58.108 56.400 -0.006 0.000 0.832 165 E CB -0.975 28.721 29.700 -0.008 0.000 0.756 165 E HN 0.301 8.666 8.360 0.009 0.000 0.491 166 K N -0.158 120.237 120.400 -0.009 0.000 2.387 166 K HA 0.261 4.604 4.320 0.037 0.000 0.198 166 K C 0.877 177.468 176.600 -0.015 0.000 1.022 166 K CA 0.410 56.691 56.287 -0.009 0.000 1.128 166 K CB 0.017 32.512 32.500 -0.009 0.000 0.853 166 K HN 0.202 nan 8.250 nan 0.000 0.523 167 G N 2.178 110.967 108.800 -0.019 0.000 2.136 167 G HA2 -0.318 3.664 3.960 0.037 0.000 0.242 167 G HA3 -0.318 3.664 3.960 0.037 0.000 0.242 167 G C -0.099 174.778 174.900 -0.039 0.000 0.989 167 G CA 0.213 45.301 45.100 -0.019 0.000 0.682 167 G HN 0.395 nan 8.290 nan 0.000 0.522 168 Q N 0.474 120.238 119.800 -0.061 0.000 2.230 168 Q HA 0.601 4.964 4.340 0.037 0.000 0.248 168 Q C -2.331 173.601 176.000 -0.113 0.000 0.915 168 Q CA -1.973 53.786 55.803 -0.074 0.000 0.900 168 Q CB 1.375 30.072 28.738 -0.068 0.000 1.229 168 Q HN 0.191 nan 8.270 nan 0.000 0.439 169 P HA 0.025 nan 4.420 nan 0.000 0.268 169 P C -1.210 175.985 177.300 -0.175 0.000 1.205 169 P CA 0.442 63.470 63.100 -0.119 0.000 0.771 169 P CB 0.433 32.083 31.700 -0.083 0.000 0.858 170 L N 3.145 124.239 121.223 -0.214 0.000 2.343 170 L HA 0.398 4.761 4.340 0.037 0.000 0.278 170 L C -0.167 176.658 176.870 -0.074 0.000 0.996 170 L CA -0.220 54.434 54.840 -0.310 0.000 0.831 170 L CB 1.821 43.494 42.059 -0.644 0.000 1.232 170 L HN 0.252 nan 8.230 nan 0.000 0.413 171 T N 1.910 116.511 114.554 0.078 0.000 2.786 171 T HA 0.464 4.837 4.350 0.037 0.000 0.283 171 T C -0.691 174.163 174.700 0.257 0.000 0.992 171 T CA -0.427 61.709 62.100 0.059 0.000 0.954 171 T CB 0.699 69.547 68.868 -0.033 0.000 0.934 171 T HN 0.303 nan 8.240 nan 0.000 0.440 172 Y N 0.663 121.102 120.300 0.231 0.000 2.352 172 Y HA 0.577 5.150 4.550 0.038 0.000 0.326 172 Y C 0.600 176.500 175.900 -0.001 0.000 1.166 172 Y CA -1.213 56.921 58.100 0.058 0.000 1.182 172 Y CB 0.691 39.143 38.460 -0.013 0.000 1.216 172 Y HN 0.427 nan 8.280 nan 0.000 0.474 173 D N 1.115 121.590 120.400 0.125 0.000 2.277 173 D HA 0.067 4.730 4.640 0.037 0.000 0.209 173 D C -0.136 176.224 176.300 0.101 0.000 0.970 173 D CA 0.943 54.983 54.000 0.065 0.000 0.874 173 D CB 0.442 41.267 40.800 0.042 0.000 0.982 173 D HN 0.550 nan 8.370 nan 0.000 0.504 174 K N 0.269 120.742 120.400 0.122 0.000 2.435 174 K HA 0.608 4.951 4.320 0.037 0.000 0.251 174 K C -1.059 175.498 176.600 -0.072 0.000 0.954 174 K CA -0.645 55.640 56.287 -0.003 0.000 0.820 174 K CB 3.304 35.763 32.500 -0.068 0.000 1.292 174 K HN -0.114 nan 8.250 nan 0.000 0.436 175 I N 1.843 122.263 120.570 -0.250 0.000 2.619 175 I HA 0.435 4.627 4.170 0.037 0.000 0.292 175 I C -1.886 174.016 176.117 -0.358 0.000 1.100 175 I CA -0.711 60.416 61.300 -0.288 0.000 1.043 175 I CB 1.271 39.111 38.000 -0.265 0.000 1.239 175 I HN 0.587 nan 8.210 nan 0.000 0.420 176 Y N 6.134 126.422 120.300 -0.021 0.000 2.512 176 Y HA 0.435 5.006 4.550 0.035 0.000 0.348 176 Y C -1.170 174.732 175.900 0.003 0.000 0.990 176 Y CA -0.635 57.431 58.100 -0.057 0.000 1.033 176 Y CB 1.824 40.195 38.460 -0.149 0.000 1.259 176 Y HN 0.421 nan 8.280 nan 0.000 0.461 177 Y N 2.382 122.688 120.300 0.010 0.000 2.328 177 Y HA 0.681 5.251 4.550 0.034 0.000 0.333 177 Y C -1.461 174.351 175.900 -0.147 0.000 0.958 177 Y CA -1.930 56.135 58.100 -0.058 0.000 1.167 177 Y CB 0.889 39.324 38.460 -0.042 0.000 1.151 177 Y HN 0.349 nan 8.280 nan 0.000 0.470 178 V N 6.372 126.050 119.914 -0.393 0.000 2.328 178 V HA 0.554 4.696 4.120 0.037 0.000 0.278 178 V C 0.472 176.037 176.094 -0.881 0.000 1.021 178 V CA -0.502 61.382 62.300 -0.693 0.000 0.838 178 V CB 1.139 32.543 31.823 -0.699 0.000 0.999 178 V HN 0.991 nan 8.190 nan 0.000 0.447 179 G N 3.426 111.687 108.800 -0.897 0.000 2.319 179 G HA2 0.524 4.507 3.960 0.037 0.000 0.308 179 G HA3 0.524 4.507 3.960 0.037 0.000 0.308 179 G C -0.495 174.213 174.900 -0.320 0.000 1.117 179 G CA -0.322 44.421 45.100 -0.595 0.000 0.903 179 G HN 0.714 nan 8.290 nan 0.000 0.436 180 E N 1.534 121.620 120.200 -0.190 0.000 2.197 180 E HA 0.403 4.776 4.350 0.037 0.000 0.281 180 E C -0.646 175.919 176.600 -0.059 0.000 0.995 180 E CA -0.626 55.800 56.400 0.045 0.000 0.808 180 E CB 1.139 30.998 29.700 0.265 0.000 1.093 180 E HN 0.366 nan 8.360 nan 0.000 0.394 181 Q N 3.644 123.350 119.800 -0.158 0.000 2.330 181 Q HA 0.201 4.563 4.340 0.037 0.000 0.269 181 Q C -1.769 173.945 176.000 -0.478 0.000 1.022 181 Q CA -0.821 54.751 55.803 -0.385 0.000 0.796 181 Q CB 1.316 29.665 28.738 -0.648 0.000 1.271 181 Q HN 0.542 nan 8.270 nan 0.000 0.450 182 D N 3.362 123.541 120.400 -0.368 0.000 2.232 182 D HA 0.309 4.971 4.640 0.037 0.000 0.242 182 D C -0.820 175.270 176.300 -0.350 0.000 1.093 182 D CA -0.184 53.632 54.000 -0.308 0.000 0.845 182 D CB 0.526 41.245 40.800 -0.135 0.000 1.124 182 D HN 0.219 nan 8.370 nan 0.000 0.467 183 F N 0.998 120.803 119.950 -0.241 0.000 2.492 183 F HA 0.358 4.910 4.527 0.041 0.000 0.327 183 F C -0.411 175.174 175.800 -0.358 0.000 1.079 183 F CA -1.084 56.828 58.000 -0.146 0.000 0.967 183 F CB 1.551 40.480 39.000 -0.118 0.000 1.169 183 F HN 0.198 nan 8.300 nan 0.000 0.472 184 Y N 1.585 122.064 120.300 0.299 0.000 2.748 184 Y HA 0.439 5.010 4.550 0.035 0.000 0.359 184 Y C -0.500 175.512 175.900 0.188 0.000 1.030 184 Y CA -1.026 57.200 58.100 0.210 0.000 1.169 184 Y CB 0.695 39.254 38.460 0.165 0.000 1.127 184 Y HN 0.145 nan 8.280 nan 0.000 0.644 185 V N 4.104 124.158 119.914 0.233 0.000 2.470 185 V HA 0.178 4.321 4.120 0.037 0.000 0.276 185 V C -2.020 174.269 176.094 0.324 0.000 1.040 185 V CA -1.894 60.517 62.300 0.184 0.000 1.008 185 V CB 0.545 32.302 31.823 -0.110 0.000 0.990 185 V HN 0.391 nan 8.190 nan 0.000 0.477 186 P HA 0.220 nan 4.420 nan 0.000 0.268 186 P C -0.481 176.990 177.300 0.285 0.000 1.205 186 P CA 0.012 63.282 63.100 0.283 0.000 0.771 186 P CB 0.540 32.431 31.700 0.319 0.000 0.858 187 K N 1.631 122.143 120.400 0.186 0.000 2.340 187 K HA 0.336 4.679 4.320 0.037 0.000 0.244 187 K C -0.208 176.414 176.600 0.038 0.000 0.973 187 K CA -0.861 55.480 56.287 0.090 0.000 0.828 187 K CB 1.353 33.862 32.500 0.015 0.000 1.226 187 K HN 0.465 nan 8.250 nan 0.000 0.437 188 D N -0.028 120.367 120.400 -0.009 0.000 2.440 188 D HA 0.011 4.673 4.640 0.037 0.000 0.269 188 D C 0.652 176.938 176.300 -0.024 0.000 1.249 188 D CA -0.138 53.855 54.000 -0.013 0.000 1.055 188 D CB 0.410 41.194 40.800 -0.027 0.000 1.104 188 D HN 0.505 nan 8.370 nan 0.000 0.561 189 E N -0.937 119.250 120.200 -0.021 0.000 2.118 189 E HA -0.157 4.215 4.350 0.037 0.000 0.195 189 E C 1.791 178.370 176.600 -0.035 0.000 0.992 189 E CA 1.370 57.756 56.400 -0.023 0.000 0.804 189 E CB -0.218 29.471 29.700 -0.018 0.000 0.741 189 E HN 0.551 nan 8.360 nan 0.000 0.458 190 A N -0.229 122.563 122.820 -0.046 0.000 2.169 190 A HA 0.222 4.564 4.320 0.037 0.000 0.212 190 A C 1.719 179.252 177.584 -0.084 0.000 1.153 190 A CA 0.969 52.972 52.037 -0.057 0.000 0.756 190 A CB 0.017 18.985 19.000 -0.054 0.000 0.813 190 A HN 0.357 nan 8.150 nan 0.000 0.471 191 G N -0.962 107.775 108.800 -0.105 0.000 2.163 191 G HA2 -0.185 3.797 3.960 0.037 0.000 0.213 191 G HA3 -0.185 3.797 3.960 0.037 0.000 0.213 191 G C -0.233 174.485 174.900 -0.303 0.000 0.991 191 G CA -0.073 44.924 45.100 -0.171 0.000 0.653 191 G HN 0.440 nan 8.290 nan 0.000 0.518 192 N N 0.334 118.897 118.700 -0.227 0.000 2.529 192 N HA 0.436 5.198 4.740 0.037 0.000 0.278 192 N C -0.261 175.117 175.510 -0.220 0.000 1.146 192 N CA -0.122 52.775 53.050 -0.255 0.000 0.980 192 N CB 0.564 38.980 38.487 -0.119 0.000 1.124 192 N HN 0.139 nan 8.380 nan 0.000 0.458 193 Y N 1.037 121.342 120.300 0.008 0.000 2.425 193 Y HA 0.075 4.647 4.550 0.037 0.000 0.331 193 Y C 1.066 176.948 175.900 -0.030 0.000 1.157 193 Y CA 0.144 58.256 58.100 0.019 0.000 1.372 193 Y CB 0.391 38.878 38.460 0.045 0.000 1.253 193 Y HN 0.246 nan 8.280 nan 0.000 0.536 194 K N 1.865 122.341 120.400 0.126 0.000 2.126 194 K HA 0.396 4.739 4.320 0.037 0.000 0.257 194 K C -0.599 175.862 176.600 -0.232 0.000 1.007 194 K CA -0.696 55.524 56.287 -0.112 0.000 0.928 194 K CB 0.698 33.079 32.500 -0.197 0.000 1.013 194 K HN 0.428 nan 8.250 nan 0.000 0.473 195 K N 1.112 121.248 120.400 -0.439 0.000 2.371 195 K HA 0.441 4.783 4.320 0.037 0.000 0.251 195 K C -1.738 174.541 176.600 -0.535 0.000 0.934 195 K CA -0.522 55.577 56.287 -0.312 0.000 0.798 195 K CB 0.808 33.228 32.500 -0.132 0.000 1.204 195 K HN 0.421 nan 8.250 nan 0.000 0.427 196 Y N 0.464 120.855 120.300 0.151 0.000 2.576 196 Y HA 0.299 4.872 4.550 0.037 0.000 0.346 196 Y C 1.067 177.107 175.900 0.234 0.000 1.018 196 Y CA -0.837 57.354 58.100 0.152 0.000 1.050 196 Y CB 2.155 40.687 38.460 0.120 0.000 1.280 196 Y HN 0.698 nan 8.280 nan 0.000 0.474 197 E N 0.169 120.530 120.200 0.269 0.000 2.076 197 E HA -0.022 4.351 4.350 0.037 0.000 0.190 197 E C 0.060 176.709 176.600 0.081 0.000 0.979 197 E CA 1.330 57.843 56.400 0.187 0.000 0.807 197 E CB 0.388 30.152 29.700 0.108 0.000 0.761 197 E HN 0.740 nan 8.360 nan 0.000 0.454 198 T N -3.769 110.695 114.554 -0.151 0.000 2.887 198 T HA 0.291 4.663 4.350 0.037 0.000 0.292 198 T C -2.440 171.925 174.700 -0.557 0.000 1.087 198 T CA -1.847 60.027 62.100 -0.378 0.000 1.009 198 T CB 1.730 70.533 68.868 -0.108 0.000 1.203 198 T HN -0.315 nan 8.240 nan 0.000 0.518 199 P HA 0.035 nan 4.420 nan 0.000 0.215 199 P C 1.850 179.252 177.300 0.169 0.000 1.157 199 P CA 1.469 64.508 63.100 -0.102 0.000 0.868 199 P CB -0.419 31.246 31.700 -0.059 0.000 0.788 200 G N -0.090 108.776 108.800 0.111 0.000 2.450 200 G HA2 -0.300 3.683 3.960 0.037 0.000 0.220 200 G HA3 -0.300 3.683 3.960 0.037 0.000 0.220 200 G C 1.583 176.487 174.900 0.008 0.000 1.130 200 G CA 0.654 45.813 45.100 0.100 0.000 0.760 200 G HN 0.313 nan 8.290 nan 0.000 0.557 201 E N 0.309 120.489 120.200 -0.033 0.000 2.204 201 E HA 0.009 4.382 4.350 0.037 0.000 0.194 201 E C 2.616 179.062 176.600 -0.258 0.000 0.989 201 E CA 0.790 57.168 56.400 -0.036 0.000 0.824 201 E CB -0.137 29.613 29.700 0.083 0.000 0.756 201 E HN 0.398 nan 8.360 nan 0.000 0.477 202 A N 0.007 122.549 122.820 -0.464 0.000 2.021 202 A HA -0.103 4.240 4.320 0.037 0.000 0.216 202 A C 1.774 179.044 177.584 -0.524 0.000 1.163 202 A CA 0.541 52.004 52.037 -0.957 0.000 0.676 202 A CB -0.602 18.014 19.000 -0.641 0.000 0.818 202 A HN 0.476 nan 8.150 nan 0.000 0.453 203 Y N 1.707 121.684 120.300 -0.538 0.000 1.997 203 Y HA -0.349 4.223 4.550 0.037 0.000 0.265 203 Y C 2.308 177.837 175.900 -0.618 0.000 1.193 203 Y CA 2.502 60.069 58.100 -0.889 0.000 1.106 203 Y CB -0.310 37.629 38.460 -0.868 0.000 0.940 203 Y HN 0.416 nan 8.280 nan 0.000 0.494 204 E N -0.129 119.691 120.200 -0.634 0.000 2.058 204 E HA -0.223 4.149 4.350 0.037 0.000 0.194 204 E C 1.897 178.240 176.600 -0.428 0.000 0.997 204 E CA 1.666 57.731 56.400 -0.558 0.000 0.801 204 E CB -0.575 28.974 29.700 -0.251 0.000 0.746 204 E HN 0.605 nan 8.360 nan 0.000 0.450 205 D N 0.637 120.858 120.400 -0.299 0.000 2.144 205 D HA -0.059 4.604 4.640 0.037 0.000 0.200 205 D C 1.878 178.083 176.300 -0.160 0.000 0.978 205 D CA 1.330 55.241 54.000 -0.148 0.000 0.833 205 D CB -0.283 40.528 40.800 0.018 0.000 0.961 205 D HN 0.168 nan 8.370 nan 0.000 0.470 206 A N 0.593 123.251 122.820 -0.270 0.000 1.908 206 A HA -0.164 4.179 4.320 0.037 0.000 0.218 206 A C 2.502 179.959 177.584 -0.211 0.000 1.181 206 A CA 1.380 53.314 52.037 -0.171 0.000 0.627 206 A CB -0.780 18.087 19.000 -0.222 0.000 0.818 206 A HN 0.155 nan 8.150 nan 0.000 0.445 207 V N 0.468 120.132 119.914 -0.417 0.000 2.343 207 V HA -0.271 3.871 4.120 0.037 0.000 0.247 207 V C 2.556 178.532 176.094 -0.197 0.000 1.051 207 V CA 2.353 64.451 62.300 -0.337 0.000 1.036 207 V CB -0.678 30.852 31.823 -0.489 0.000 0.654 207 V HN 0.703 nan 8.190 nan 0.000 0.451 208 K N 0.430 120.727 120.400 -0.172 0.000 2.097 208 K HA -0.147 4.195 4.320 0.037 0.000 0.205 208 K C 2.170 178.749 176.600 -0.035 0.000 1.050 208 K CA 1.499 57.731 56.287 -0.091 0.000 0.938 208 K CB -0.254 32.204 32.500 -0.071 0.000 0.718 208 K HN 0.419 nan 8.250 nan 0.000 0.442 209 A N 1.382 124.200 122.820 -0.003 0.000 1.898 209 A HA -0.136 4.206 4.320 0.037 0.000 0.216 209 A C 2.152 179.776 177.584 0.068 0.000 1.181 209 A CA 1.524 53.615 52.037 0.090 0.000 0.620 209 A CB -0.425 18.678 19.000 0.171 0.000 0.819 209 A HN 0.333 nan 8.150 nan 0.000 0.442 210 M N -0.917 118.636 119.600 -0.079 0.000 2.159 210 M HA -0.156 4.347 4.480 0.037 0.000 0.263 210 M C 2.194 178.364 176.300 -0.217 0.000 1.063 210 M CA 1.436 56.529 55.300 -0.346 0.000 1.110 210 M CB -0.349 32.051 32.600 -0.332 0.000 1.374 210 M HN 0.345 nan 8.290 nan 0.000 0.411 211 R N -0.089 120.346 120.500 -0.110 0.000 2.241 211 R HA -0.104 4.258 4.340 0.037 0.000 0.224 211 R C 2.166 178.454 176.300 -0.019 0.000 1.101 211 R CA 1.714 57.775 56.100 -0.065 0.000 0.995 211 R CB -0.790 29.477 30.300 -0.055 0.000 0.870 211 R HN 0.536 nan 8.270 nan 0.000 0.463 212 T N -1.628 112.937 114.554 0.017 0.000 3.035 212 T HA -0.027 4.345 4.350 0.037 0.000 0.268 212 T C 1.019 175.768 174.700 0.083 0.000 1.109 212 T CA 0.327 62.462 62.100 0.058 0.000 1.119 212 T CB 0.034 68.960 68.868 0.096 0.000 0.900 212 T HN 0.106 nan 8.240 nan 0.000 0.503 213 L N 0.591 121.869 121.223 0.091 0.000 4.625 213 L HA -0.127 4.235 4.340 0.037 0.000 0.428 213 L C 0.079 177.102 176.870 0.255 0.000 1.129 213 L CA 1.153 56.077 54.840 0.139 0.000 0.978 213 L CB -2.891 39.212 42.059 0.073 0.000 2.043 213 L HN 0.500 nan 8.230 nan 0.000 0.847 214 T N 0.250 114.982 114.554 0.297 0.000 2.842 214 T HA 0.559 4.932 4.350 0.037 0.000 0.308 214 T C -2.239 172.545 174.700 0.140 0.000 1.041 214 T CA -1.214 60.999 62.100 0.189 0.000 0.964 214 T CB 1.873 70.805 68.868 0.107 0.000 0.972 214 T HN -0.134 nan 8.240 nan 0.000 0.460 215 P HA 0.148 nan 4.420 nan 0.000 0.269 215 P C 1.135 178.313 177.300 -0.203 0.000 1.215 215 P CA -0.311 62.443 63.100 -0.577 0.000 0.780 215 P CB 0.561 31.946 31.700 -0.526 0.000 0.898 216 T N -2.124 112.355 114.554 -0.125 0.000 3.044 216 T HA 0.086 4.459 4.350 0.037 0.000 0.255 216 T C 0.195 174.741 174.700 -0.256 0.000 1.073 216 T CA 0.694 62.773 62.100 -0.036 0.000 1.125 216 T CB -0.426 68.538 68.868 0.160 0.000 0.908 216 T HN 0.424 nan 8.240 nan 0.000 0.480 217 H N -0.564 118.447 119.070 -0.100 0.000 2.930 217 H HA 0.699 5.277 4.556 0.037 0.000 0.371 217 H C -1.282 173.982 175.328 -0.106 0.000 1.169 217 H CA -0.995 55.015 56.048 -0.064 0.000 1.157 217 H CB 1.744 31.520 29.762 0.023 0.000 1.789 217 H HN 0.130 nan 8.280 nan 0.000 0.547 218 I N 3.007 123.561 120.570 -0.027 0.000 2.497 218 I HA 0.382 4.575 4.170 0.037 0.000 0.284 218 I C -0.738 175.267 176.117 -0.186 0.000 1.060 218 I CA -0.931 60.285 61.300 -0.140 0.000 1.071 218 I CB 1.384 39.283 38.000 -0.169 0.000 1.216 218 I HN 0.360 nan 8.210 nan 0.000 0.442 219 V N 1.919 121.731 119.914 -0.170 0.000 3.074 219 V HA 0.647 4.789 4.120 0.037 0.000 0.314 219 V C -1.054 174.993 176.094 -0.078 0.000 1.117 219 V CA -0.749 61.443 62.300 -0.180 0.000 1.014 219 V CB 2.451 34.263 31.823 -0.019 0.000 1.057 219 V HN 0.319 nan 8.190 nan 0.000 0.438 220 F N 1.571 121.445 119.950 -0.127 0.000 2.443 220 F HA 0.574 5.122 4.527 0.035 0.000 0.335 220 F C 1.195 176.893 175.800 -0.170 0.000 1.104 220 F CA -0.931 56.966 58.000 -0.171 0.000 1.013 220 F CB 0.552 39.464 39.000 -0.147 0.000 1.136 220 F HN 0.920 nan 8.300 nan 0.000 0.470 221 N N 1.789 120.475 118.700 -0.022 0.000 2.735 221 N HA -0.231 4.532 4.740 0.037 0.000 0.248 221 N C 1.086 176.573 175.510 -0.038 0.000 1.083 221 N CA 0.711 53.710 53.050 -0.086 0.000 0.703 221 N CB -0.654 37.765 38.487 -0.114 0.000 1.005 221 N HN 1.155 nan 8.380 nan 0.000 0.550 222 G N -1.844 106.956 108.800 -0.000 0.000 2.212 222 G HA2 -0.120 3.862 3.960 0.037 0.000 0.266 222 G HA3 -0.120 3.862 3.960 0.037 0.000 0.266 222 G C 0.034 174.987 174.900 0.089 0.000 0.978 222 G CA 0.941 46.087 45.100 0.076 0.000 0.632 222 G HN 1.383 nan 8.290 nan 0.000 0.537 223 A N -1.375 121.462 122.820 0.029 0.000 2.604 223 A HA 0.745 5.087 4.320 0.037 0.000 0.295 223 A C -0.241 177.330 177.584 -0.023 0.000 1.067 223 A CA 0.103 52.139 52.037 -0.001 0.000 0.683 223 A CB 1.233 20.208 19.000 -0.040 0.000 1.281 223 A HN 1.387 nan 8.150 nan 0.000 0.407 224 V N 1.613 121.516 119.914 -0.019 0.000 2.540 224 V HA 0.399 4.542 4.120 0.037 0.000 0.297 224 V C 1.636 177.704 176.094 -0.045 0.000 1.024 224 V CA 2.037 64.314 62.300 -0.039 0.000 1.105 224 V CB 0.391 32.213 31.823 -0.002 0.000 0.938 224 V HN 2.418 nan 8.190 nan 0.000 0.482 225 G N 4.093 112.851 108.800 -0.070 0.000 2.148 225 G HA2 -0.249 3.733 3.960 0.037 0.000 0.254 225 G HA3 -0.249 3.733 3.960 0.037 0.000 0.254 225 G C 0.990 175.868 174.900 -0.035 0.000 0.981 225 G CA 0.506 45.572 45.100 -0.056 0.000 0.670 225 G HN 1.358 nan 8.290 nan 0.000 0.528 226 A N -0.485 122.308 122.820 -0.045 0.000 1.940 226 A HA 0.261 4.604 4.320 0.037 0.000 0.219 226 A C 1.848 179.404 177.584 -0.047 0.000 1.176 226 A CA 1.617 53.614 52.037 -0.067 0.000 0.631 226 A CB -0.146 18.811 19.000 -0.071 0.000 0.814 226 A HN 0.955 nan 8.150 nan 0.000 0.446 227 L N 1.067 122.273 121.223 -0.028 0.000 3.073 227 L HA 0.213 4.575 4.340 0.037 0.000 0.242 227 L C 0.321 177.164 176.870 -0.045 0.000 1.317 227 L CA -0.079 54.737 54.840 -0.040 0.000 1.081 227 L CB -0.350 41.663 42.059 -0.077 0.000 1.456 227 L HN 0.471 nan 8.230 nan 0.000 0.525 228 T N -4.511 110.039 114.554 -0.007 0.000 2.864 228 T HA 0.795 5.168 4.350 0.037 0.000 0.289 228 T C 0.704 175.454 174.700 0.084 0.000 1.082 228 T CA 0.023 62.103 62.100 -0.032 0.000 1.009 228 T CB 2.474 71.240 68.868 -0.170 0.000 1.234 228 T HN 0.294 nan 8.240 nan 0.000 0.526 229 G N 1.133 110.012 108.800 0.132 0.000 2.622 229 G HA2 -0.311 3.671 3.960 0.037 0.000 0.307 229 G HA3 -0.311 3.671 3.960 0.037 0.000 0.307 229 G C 0.520 175.419 174.900 -0.002 0.000 1.226 229 G CA 0.676 45.824 45.100 0.079 0.000 0.997 229 G HN 0.851 nan 8.290 nan 0.000 0.551 230 D N 0.972 121.299 120.400 -0.123 0.000 2.378 230 D HA -0.000 4.662 4.640 0.037 0.000 0.222 230 D C 1.366 177.409 176.300 -0.429 0.000 0.980 230 D CA 0.851 54.684 54.000 -0.278 0.000 0.907 230 D CB -0.168 40.421 40.800 -0.352 0.000 0.899 230 D HN 0.556 nan 8.370 nan 0.000 0.527 231 H N -0.666 118.416 119.070 0.020 0.000 2.592 231 H HA 0.361 4.939 4.556 0.037 0.000 0.279 231 H C 0.616 175.901 175.328 -0.071 0.000 1.089 231 H CA -0.266 55.779 56.048 -0.005 0.000 1.150 231 H CB 0.336 30.091 29.762 -0.012 0.000 1.575 231 H HN -0.030 nan 8.280 nan 0.000 0.547 232 A N 1.560 124.383 122.820 0.004 0.000 2.466 232 A HA 0.267 4.610 4.320 0.037 0.000 0.238 232 A C 0.597 178.048 177.584 -0.221 0.000 1.074 232 A CA -0.325 51.676 52.037 -0.059 0.000 0.774 232 A CB 0.228 19.262 19.000 0.058 0.000 1.015 232 A HN 0.328 nan 8.150 nan 0.000 0.498 233 L N 1.273 122.180 121.223 -0.527 0.000 2.417 233 L HA 0.397 4.760 4.340 0.037 0.000 0.268 233 L C 0.966 177.564 176.870 -0.453 0.000 1.158 233 L CA -0.172 54.123 54.840 -0.909 0.000 0.819 233 L CB 0.790 41.681 42.059 -1.947 0.000 1.112 233 L HN 0.911 nan 8.230 nan 0.000 0.458 234 T N -0.378 114.084 114.554 -0.153 0.000 2.908 234 T HA 0.902 5.275 4.350 0.037 0.000 0.290 234 T C -0.492 174.324 174.700 0.194 0.000 1.034 234 T CA -0.621 61.519 62.100 0.067 0.000 1.010 234 T CB 2.421 71.350 68.868 0.101 0.000 1.068 234 T HN 0.857 nan 8.240 nan 0.000 0.481 235 A N 0.465 123.321 122.820 0.061 0.000 2.540 235 A HA 0.946 5.288 4.320 0.037 0.000 0.291 235 A C -1.279 176.259 177.584 -0.078 0.000 1.083 235 A CA -0.695 51.344 52.037 0.003 0.000 0.650 235 A CB 0.746 19.666 19.000 -0.134 0.000 1.292 235 A HN 1.783 nan 8.150 nan 0.000 0.435 236 A N -0.418 122.381 122.820 -0.035 0.000 2.423 236 A HA 0.719 5.061 4.320 0.037 0.000 0.304 236 A C -0.488 177.116 177.584 0.033 0.000 1.104 236 A CA -0.502 51.534 52.037 -0.002 0.000 0.757 236 A CB 1.055 20.076 19.000 0.033 0.000 1.313 236 A HN 1.686 nan 8.150 nan 0.000 0.423 237 V N 1.444 121.394 119.914 0.059 0.000 2.617 237 V HA 0.388 4.531 4.120 0.037 0.000 0.304 237 V C 1.571 177.707 176.094 0.069 0.000 1.040 237 V CA 2.213 64.570 62.300 0.095 0.000 1.149 237 V CB 0.246 32.119 31.823 0.083 0.000 0.914 237 V HN 2.114 nan 8.190 nan 0.000 0.487 238 G N 3.712 112.550 108.800 0.063 0.000 2.232 238 G HA2 -0.183 3.800 3.960 0.037 0.000 0.226 238 G HA3 -0.183 3.800 3.960 0.037 0.000 0.226 238 G C 0.099 175.021 174.900 0.037 0.000 0.996 238 G CA 0.040 45.159 45.100 0.032 0.000 0.626 238 G HN 0.639 nan 8.290 nan 0.000 0.509 239 E N 0.677 120.920 120.200 0.072 0.000 2.331 239 E HA 0.507 4.879 4.350 0.037 0.000 0.272 239 E C 0.129 176.749 176.600 0.032 0.000 1.036 239 E CA -0.435 56.007 56.400 0.071 0.000 0.864 239 E CB 0.562 30.326 29.700 0.106 0.000 1.035 239 E HN 0.283 nan 8.360 nan 0.000 0.408 240 R N 1.334 121.813 120.500 -0.034 0.000 2.229 240 R HA 0.322 4.685 4.340 0.037 0.000 0.328 240 R C -0.898 175.242 176.300 -0.266 0.000 1.009 240 R CA -0.367 55.589 56.100 -0.241 0.000 0.864 240 R CB 1.094 31.281 30.300 -0.189 0.000 1.085 240 R HN 0.166 nan 8.270 nan 0.000 0.453 241 V N 4.499 124.211 119.914 -0.337 0.000 2.495 241 V HA 0.386 4.529 4.120 0.037 0.000 0.298 241 V C -0.863 175.071 176.094 -0.267 0.000 1.031 241 V CA -0.961 61.257 62.300 -0.137 0.000 0.871 241 V CB 1.849 33.791 31.823 0.199 0.000 0.988 241 V HN 0.506 nan 8.190 nan 0.000 0.432 242 L N 6.137 127.231 121.223 -0.214 0.000 2.287 242 L HA 0.673 5.036 4.340 0.037 0.000 0.287 242 L C -0.561 176.291 176.870 -0.031 0.000 1.022 242 L CA 0.095 54.831 54.840 -0.173 0.000 0.814 242 L CB 1.612 43.379 42.059 -0.486 0.000 1.217 242 L HN 0.461 nan 8.230 nan 0.000 0.420 243 V N 6.195 126.168 119.914 0.097 0.000 2.334 243 V HA 0.416 4.559 4.120 0.037 0.000 0.281 243 V C -0.144 176.074 176.094 0.207 0.000 1.016 243 V CA -0.707 61.687 62.300 0.156 0.000 0.832 243 V CB 1.540 33.448 31.823 0.142 0.000 0.999 243 V HN 0.511 nan 8.190 nan 0.000 0.439 244 V N 4.699 124.727 119.914 0.191 0.000 2.465 244 V HA 0.418 4.560 4.120 0.037 0.000 0.279 244 V C -0.349 175.956 176.094 0.351 0.000 1.045 244 V CA -0.391 62.053 62.300 0.238 0.000 0.938 244 V CB 1.299 33.200 31.823 0.130 0.000 0.986 244 V HN 0.955 nan 8.190 nan 0.000 0.467 245 H N 2.704 121.925 119.070 0.252 0.000 2.667 245 H HA 0.665 5.248 4.556 0.046 0.000 0.353 245 H C -0.351 175.094 175.328 0.194 0.000 1.072 245 H CA -0.244 55.931 56.048 0.212 0.000 1.214 245 H CB 1.604 31.519 29.762 0.255 0.000 1.600 245 H HN 0.774 nan 8.280 nan 0.000 0.527 246 S N 4.630 120.518 115.700 0.313 0.000 2.542 246 S HA 0.431 4.924 4.470 0.037 0.000 0.293 246 S C -1.133 173.580 174.600 0.189 0.000 1.089 246 S CA -0.982 57.367 58.200 0.249 0.000 0.961 246 S CB 2.412 65.731 63.200 0.198 0.000 1.062 246 S HN 0.614 nan 8.310 nan 0.000 0.483 247 Q N 0.896 120.785 119.800 0.147 0.000 2.350 247 Q HA 0.509 4.871 4.340 0.037 0.000 0.255 247 Q C 0.115 176.147 176.000 0.054 0.000 0.951 247 Q CA -0.379 55.481 55.803 0.095 0.000 0.751 247 Q CB 1.609 30.420 28.738 0.122 0.000 1.296 247 Q HN 0.980 nan 8.270 nan 0.000 0.453 248 A N 3.155 125.976 122.820 0.003 0.000 2.167 248 A HA -0.030 4.313 4.320 0.037 0.000 0.214 248 A C 1.170 178.722 177.584 -0.053 0.000 1.151 248 A CA 1.530 53.542 52.037 -0.042 0.000 0.735 248 A CB 0.140 19.074 19.000 -0.110 0.000 0.802 248 A HN 0.639 nan 8.150 nan 0.000 0.467 249 N N -2.030 116.665 118.700 -0.009 0.000 2.104 249 N HA 0.140 4.902 4.740 0.037 0.000 0.227 249 N C 0.060 175.598 175.510 0.045 0.000 1.321 249 N CA -0.045 53.010 53.050 0.009 0.000 0.877 249 N CB 0.579 39.080 38.487 0.022 0.000 1.117 249 N HN 0.322 nan 8.380 nan 0.000 0.486 250 R N 0.150 120.681 120.500 0.051 0.000 2.668 250 R HA 0.280 4.642 4.340 0.037 0.000 0.272 250 R C -1.502 174.827 176.300 0.049 0.000 1.019 250 R CA -0.633 55.502 56.100 0.057 0.000 0.894 250 R CB 0.974 31.317 30.300 0.071 0.000 1.228 250 R HN 0.022 nan 8.270 nan 0.000 0.460 251 D N 1.085 121.510 120.400 0.041 0.000 2.382 251 D HA 0.141 4.804 4.640 0.037 0.000 0.240 251 D C -0.192 176.117 176.300 0.015 0.000 1.146 251 D CA 0.676 54.694 54.000 0.029 0.000 0.897 251 D CB 1.598 42.410 40.800 0.021 0.000 1.197 251 D HN 0.417 nan 8.370 nan 0.000 0.432 252 T N -0.436 114.115 114.554 -0.006 0.000 2.864 252 T HA 0.570 4.943 4.350 0.037 0.000 0.299 252 T C -1.455 173.171 174.700 -0.123 0.000 1.166 252 T CA -0.995 61.078 62.100 -0.045 0.000 1.007 252 T CB 1.076 69.945 68.868 0.001 0.000 1.219 252 T HN 0.505 nan 8.240 nan 0.000 0.506 253 R N 2.028 122.415 120.500 -0.189 0.000 2.629 253 R HA 0.400 4.763 4.340 0.037 0.000 0.275 253 R C -3.203 172.826 176.300 -0.451 0.000 1.719 253 R CA -1.784 54.149 56.100 -0.278 0.000 1.472 253 R CB 0.691 30.899 30.300 -0.154 0.000 1.237 253 R HN 0.325 nan 8.270 nan 0.000 0.589 254 P HA 0.022 nan 4.420 nan 0.000 0.269 254 P C -1.019 175.643 177.300 -1.063 0.000 1.215 254 P CA 0.174 62.697 63.100 -0.960 0.000 0.780 254 P CB 0.419 31.491 31.700 -1.046 0.000 0.898 255 H N 0.997 119.584 119.070 -0.805 0.000 3.086 255 H HA 0.506 5.082 4.556 0.033 0.000 0.353 255 H C -1.927 173.289 175.328 -0.187 0.000 1.134 255 H CA -0.813 54.956 56.048 -0.466 0.000 1.248 255 H CB 0.686 30.355 29.762 -0.155 0.000 1.878 255 H HN 0.174 nan 8.280 nan 0.000 0.527 256 L N 6.534 127.439 121.223 -0.529 0.000 2.264 256 L HA 0.431 4.794 4.340 0.037 0.000 0.287 256 L C -0.876 175.789 176.870 -0.341 0.000 1.039 256 L CA -0.246 54.491 54.840 -0.170 0.000 0.829 256 L CB 0.040 42.017 42.059 -0.136 0.000 1.211 256 L HN 0.645 nan 8.230 nan 0.000 0.427 257 I N 6.476 127.089 120.570 0.070 0.000 2.581 257 I HA 0.233 4.425 4.170 0.037 0.000 0.285 257 I C 1.393 177.609 176.117 0.166 0.000 1.129 257 I CA 0.944 62.369 61.300 0.207 0.000 1.397 257 I CB -0.022 38.165 38.000 0.312 0.000 1.399 257 I HN 0.921 nan 8.210 nan 0.000 0.537 258 G N 4.082 112.928 108.800 0.076 0.000 2.179 258 G HA2 -0.142 3.840 3.960 0.037 0.000 0.220 258 G HA3 -0.142 3.840 3.960 0.037 0.000 0.220 258 G C 0.240 175.240 174.900 0.167 0.000 0.990 258 G CA -0.254 44.880 45.100 0.055 0.000 0.646 258 G HN 0.991 nan 8.290 nan 0.000 0.517 259 G N -1.427 107.338 108.800 -0.057 0.000 3.135 259 G HA2 0.785 4.767 3.960 0.037 0.000 0.278 259 G HA3 0.785 4.767 3.960 0.037 0.000 0.278 259 G C -0.976 173.374 174.900 -0.916 0.000 1.302 259 G CA -0.173 44.710 45.100 -0.362 0.000 0.880 259 G HN 0.592 nan 8.290 nan 0.000 0.574 260 H N -2.449 116.140 119.070 -0.801 0.000 2.942 260 H HA 0.585 5.161 4.556 0.034 0.000 0.316 260 H C -0.084 174.989 175.328 -0.424 0.000 1.323 260 H CA -0.116 55.700 56.048 -0.386 0.000 1.144 260 H CB 1.782 31.462 29.762 -0.137 0.000 1.866 260 H HN 0.798 nan 8.280 nan 0.000 0.545 261 G N 0.221 109.027 108.800 0.009 0.000 2.655 261 G HA2 0.156 4.138 3.960 0.037 0.000 0.334 261 G HA3 0.156 4.138 3.960 0.037 0.000 0.334 261 G C -0.239 174.591 174.900 -0.117 0.000 1.099 261 G CA -0.416 44.577 45.100 -0.178 0.000 1.075 261 G HN 0.563 nan 8.290 nan 0.000 0.463 262 D N 1.123 121.541 120.400 0.029 0.000 2.123 262 D HA -0.084 4.578 4.640 0.037 0.000 0.196 262 D C -0.148 175.802 176.300 -0.583 0.000 0.992 262 D CA 1.641 55.520 54.000 -0.202 0.000 0.833 262 D CB 0.112 40.858 40.800 -0.090 0.000 0.954 262 D HN 0.499 nan 8.370 nan 0.000 0.455 263 Y N -0.810 119.421 120.300 -0.114 0.000 2.346 263 Y HA 0.453 5.023 4.550 0.033 0.000 0.332 263 Y C -0.441 175.204 175.900 -0.423 0.000 0.985 263 Y CA -0.848 57.039 58.100 -0.355 0.000 1.112 263 Y CB 2.242 40.445 38.460 -0.427 0.000 1.170 263 Y HN -0.405 nan 8.280 nan 0.000 0.447 264 V N 2.716 122.345 119.914 -0.475 0.000 2.638 264 V HA 0.325 4.467 4.120 0.037 0.000 0.306 264 V C -1.133 174.711 176.094 -0.416 0.000 1.052 264 V CA -1.123 60.895 62.300 -0.470 0.000 0.885 264 V CB 2.158 33.524 31.823 -0.762 0.000 0.999 264 V HN 0.769 nan 8.190 nan 0.000 0.424 265 W N 3.546 124.795 121.300 -0.085 0.000 2.351 265 W HA 0.420 5.101 4.660 0.035 0.000 0.320 265 W C 0.915 177.403 176.519 -0.052 0.000 0.947 265 W CA -0.407 56.928 57.345 -0.017 0.000 1.565 265 W CB 1.510 31.019 29.460 0.081 0.000 1.409 265 W HN 0.832 nan 8.180 nan 0.000 0.399 266 A N 1.852 124.726 122.820 0.091 0.000 1.940 266 A HA -0.201 4.142 4.320 0.037 0.000 0.219 266 A C 1.890 179.563 177.584 0.149 0.000 1.176 266 A CA 2.429 54.555 52.037 0.149 0.000 0.631 266 A CB -0.570 18.533 19.000 0.173 0.000 0.814 266 A HN 0.443 nan 8.150 nan 0.000 0.446 267 T N -4.092 110.524 114.554 0.103 0.000 3.163 267 T HA 0.419 4.792 4.350 0.037 0.000 0.252 267 T C 1.224 175.899 174.700 -0.042 0.000 1.056 267 T CA 0.881 63.008 62.100 0.045 0.000 0.947 267 T CB -0.161 68.727 68.868 0.033 0.000 1.016 267 T HN 1.631 nan 8.240 nan 0.000 0.554 268 G N 2.139 110.932 108.800 -0.012 0.000 2.258 268 G HA2 -0.253 3.729 3.960 0.037 0.000 0.274 268 G HA3 -0.253 3.729 3.960 0.037 0.000 0.274 268 G C -0.123 174.410 174.900 -0.612 0.000 1.021 268 G CA 0.006 44.967 45.100 -0.232 0.000 0.798 268 G HN 0.549 nan 8.290 nan 0.000 0.507 269 K N -0.038 120.137 120.400 -0.375 0.000 2.316 269 K HA 0.462 4.805 4.320 0.037 0.000 0.267 269 K C 0.719 177.173 176.600 -0.245 0.000 1.025 269 K CA -1.240 54.785 56.287 -0.438 0.000 0.896 269 K CB 0.594 32.966 32.500 -0.213 0.000 1.124 269 K HN 0.001 nan 8.250 nan 0.000 0.451 270 F N 1.015 120.812 119.950 -0.254 0.000 2.408 270 F HA -0.043 4.506 4.527 0.037 0.000 0.300 270 F C 1.760 177.550 175.800 -0.016 0.000 1.090 270 F CA 0.719 58.538 58.000 -0.301 0.000 1.427 270 F CB -0.387 38.367 39.000 -0.409 0.000 1.070 270 F HN 0.340 nan 8.300 nan 0.000 0.549 271 R N 0.059 120.657 120.500 0.163 0.000 2.307 271 R HA 0.006 4.368 4.340 0.037 0.000 0.199 271 R C 0.082 176.484 176.300 0.170 0.000 1.000 271 R CA 0.217 56.407 56.100 0.148 0.000 1.023 271 R CB -0.298 30.061 30.300 0.098 0.000 0.908 271 R HN 0.217 nan 8.270 nan 0.000 0.473 272 N N 1.577 120.417 118.700 0.233 0.000 2.487 272 N HA 0.228 4.990 4.740 0.037 0.000 0.292 272 N C -2.513 173.180 175.510 0.305 0.000 1.108 272 N CA -1.534 51.648 53.050 0.218 0.000 0.956 272 N CB 1.362 39.964 38.487 0.192 0.000 1.176 272 N HN -0.071 nan 8.380 nan 0.000 0.484 273 P HA 0.201 nan 4.420 nan 0.000 0.271 273 P C -2.556 174.662 177.300 -0.136 0.000 1.218 273 P CA -0.875 62.270 63.100 0.074 0.000 0.780 273 P CB 0.131 31.841 31.700 0.017 0.000 0.901 274 P HA 0.183 nan 4.420 nan 0.000 0.276 274 P C -0.437 176.599 177.300 -0.440 0.000 1.252 274 P CA -0.095 62.457 63.100 -0.913 0.000 0.802 274 P CB 0.921 31.654 31.700 -1.611 0.000 1.035 275 D N 0.877 121.033 120.400 -0.407 0.000 2.302 275 D HA 0.284 4.946 4.640 0.037 0.000 0.248 275 D C 0.140 176.273 176.300 -0.279 0.000 1.094 275 D CA -0.046 53.802 54.000 -0.253 0.000 0.897 275 D CB 1.158 41.848 40.800 -0.185 0.000 1.200 275 D HN 0.233 nan 8.370 nan 0.000 0.429 276 L N 1.552 122.640 121.223 -0.225 0.000 2.344 276 L HA 0.148 4.510 4.340 0.037 0.000 0.272 276 L C 0.475 177.220 176.870 -0.208 0.000 1.035 276 L CA -0.682 53.991 54.840 -0.278 0.000 0.807 276 L CB 0.951 42.859 42.059 -0.251 0.000 1.237 276 L HN 0.346 nan 8.230 nan 0.000 0.442 277 D N 0.496 120.756 120.400 -0.233 0.000 2.811 277 D HA -0.163 4.500 4.640 0.037 0.000 0.231 277 D C -0.011 176.279 176.300 -0.017 0.000 1.157 277 D CA 0.792 54.705 54.000 -0.144 0.000 0.716 277 D CB -0.722 39.981 40.800 -0.161 0.000 1.077 277 D HN 0.455 nan 8.370 nan 0.000 0.428 278 Q N 0.174 119.975 119.800 0.003 0.000 2.361 278 Q HA 0.051 4.413 4.340 0.037 0.000 0.276 278 Q C 1.801 177.986 176.000 0.309 0.000 1.022 278 Q CA 0.437 56.329 55.803 0.149 0.000 0.898 278 Q CB 0.741 29.576 28.738 0.161 0.000 1.246 278 Q HN 0.614 nan 8.270 nan 0.000 0.410 279 E N 0.750 121.128 120.200 0.298 0.000 2.127 279 E HA 0.052 4.425 4.350 0.037 0.000 0.191 279 E C -0.260 176.550 176.600 0.349 0.000 0.964 279 E CA 0.562 57.136 56.400 0.291 0.000 0.832 279 E CB 0.434 30.259 29.700 0.208 0.000 0.790 279 E HN 0.407 nan 8.360 nan 0.000 0.465 280 T N 0.407 115.123 114.554 0.270 0.000 2.923 280 T HA 0.479 4.851 4.350 0.037 0.000 0.311 280 T C -1.829 173.001 174.700 0.216 0.000 1.183 280 T CA -0.789 61.341 62.100 0.051 0.000 1.020 280 T CB 1.338 70.136 68.868 -0.117 0.000 1.165 280 T HN 0.408 nan 8.240 nan 0.000 0.482 281 W N 1.702 123.004 121.300 0.003 0.000 3.033 281 W HA 0.805 5.467 4.660 0.004 0.000 0.336 281 W C -1.823 174.685 176.519 -0.019 0.000 1.173 281 W CA -1.291 56.051 57.345 -0.006 0.000 1.185 281 W CB 0.971 30.434 29.460 0.005 0.000 1.425 281 W HN 0.463 nan 8.180 nan 0.000 0.536 282 L N 4.214 125.534 121.223 0.162 0.000 2.264 282 L HA 0.549 4.911 4.340 0.037 0.000 0.289 282 L C -0.894 176.045 176.870 0.115 0.000 1.044 282 L CA -0.934 53.944 54.840 0.064 0.000 0.807 282 L CB 0.786 42.874 42.059 0.049 0.000 1.192 282 L HN 0.696 nan 8.230 nan 0.000 0.425 283 I N 7.633 128.242 120.570 0.064 0.000 2.328 283 I HA 0.286 4.478 4.170 0.037 0.000 0.287 283 I C -2.086 174.068 176.117 0.063 0.000 1.012 283 I CA -1.891 59.464 61.300 0.092 0.000 1.195 283 I CB 1.789 39.839 38.000 0.083 0.000 1.350 283 I HN 0.436 nan 8.210 nan 0.000 0.464 284 P HA 0.065 nan 4.420 nan 0.000 0.271 284 P C 0.275 177.617 177.300 0.069 0.000 1.216 284 P CA -0.194 62.942 63.100 0.060 0.000 0.776 284 P CB 0.566 32.300 31.700 0.058 0.000 0.881 285 G N 1.476 110.312 108.800 0.061 0.000 2.353 285 G HA2 0.314 4.297 3.960 0.037 0.000 0.239 285 G HA3 0.314 4.297 3.960 0.037 0.000 0.239 285 G C 0.911 175.861 174.900 0.084 0.000 1.295 285 G CA 0.304 45.443 45.100 0.065 0.000 0.884 285 G HN 0.901 nan 8.290 nan 0.000 0.537 286 G N 0.891 109.751 108.800 0.100 0.000 2.130 286 G HA2 -0.062 3.921 3.960 0.037 0.000 0.216 286 G HA3 -0.062 3.921 3.960 0.037 0.000 0.216 286 G C 0.236 175.277 174.900 0.235 0.000 0.999 286 G CA 0.457 45.669 45.100 0.188 0.000 0.686 286 G HN 1.273 nan 8.290 nan 0.000 0.515 287 T N -0.701 113.944 114.554 0.151 0.000 2.883 287 T HA 0.833 5.205 4.350 0.037 0.000 0.301 287 T C -0.268 174.492 174.700 0.101 0.000 1.158 287 T CA 0.173 62.351 62.100 0.130 0.000 1.007 287 T CB 2.184 71.109 68.868 0.093 0.000 1.186 287 T HN 1.579 nan 8.240 nan 0.000 0.499 288 A N 0.663 123.517 122.820 0.056 0.000 2.365 288 A HA 0.957 5.299 4.320 0.037 0.000 0.318 288 A C 0.058 177.665 177.584 0.039 0.000 1.091 288 A CA -0.558 51.517 52.037 0.064 0.000 0.763 288 A CB 1.462 20.465 19.000 0.006 0.000 1.248 288 A HN 1.129 nan 8.150 nan 0.000 0.442 289 G N -0.584 108.300 108.800 0.140 0.000 2.730 289 G HA2 0.848 4.830 3.960 0.037 0.000 0.289 289 G HA3 0.848 4.830 3.960 0.037 0.000 0.289 289 G C -0.819 174.218 174.900 0.229 0.000 1.341 289 G CA -0.121 45.078 45.100 0.165 0.000 0.932 289 G HN 1.783 nan 8.290 nan 0.000 0.481 290 A N -1.070 121.912 122.820 0.269 0.000 2.455 290 A HA 0.919 5.261 4.320 0.037 0.000 0.300 290 A C -0.472 177.304 177.584 0.319 0.000 1.040 290 A CA -0.021 52.206 52.037 0.317 0.000 0.697 290 A CB 1.636 20.838 19.000 0.337 0.000 1.265 290 A HN 2.134 nan 8.150 nan 0.000 0.407 291 A N 1.174 124.139 122.820 0.243 0.000 2.371 291 A HA 0.788 5.130 4.320 0.037 0.000 0.311 291 A C -1.360 176.375 177.584 0.252 0.000 1.068 291 A CA -0.392 51.694 52.037 0.082 0.000 0.744 291 A CB 0.858 19.761 19.000 -0.161 0.000 1.239 291 A HN 1.465 nan 8.150 nan 0.000 0.435 292 F N 2.354 122.387 119.950 0.138 0.000 2.458 292 F HA 0.719 5.267 4.527 0.035 0.000 0.336 292 F C -1.177 174.737 175.800 0.190 0.000 1.114 292 F CA -0.625 57.495 58.000 0.200 0.000 0.987 292 F CB 1.428 40.616 39.000 0.313 0.000 1.130 292 F HN 0.613 nan 8.300 nan 0.000 0.458 293 Y N 3.130 123.350 120.300 -0.133 0.000 2.544 293 Y HA 0.493 5.066 4.550 0.038 0.000 0.342 293 Y C -1.241 174.453 175.900 -0.344 0.000 1.062 293 Y CA -0.999 56.983 58.100 -0.197 0.000 1.023 293 Y CB 2.057 40.276 38.460 -0.402 0.000 1.308 293 Y HN 0.534 nan 8.280 nan 0.000 0.457 294 T N 6.574 120.596 114.554 -0.886 0.000 2.770 294 T HA 0.402 4.775 4.350 0.037 0.000 0.283 294 T C -0.848 173.212 174.700 -1.066 0.000 0.988 294 T CA -0.294 61.405 62.100 -0.669 0.000 0.957 294 T CB -0.139 68.569 68.868 -0.267 0.000 0.930 294 T HN 0.347 nan 8.240 nan 0.000 0.443 295 F N 2.497 122.120 119.950 -0.545 0.000 2.538 295 F HA 0.253 4.805 4.527 0.041 0.000 0.371 295 F C 1.734 177.410 175.800 -0.206 0.000 1.087 295 F CA -0.077 57.705 58.000 -0.363 0.000 1.250 295 F CB 0.678 39.566 39.000 -0.187 0.000 1.110 295 F HN 0.479 nan 8.300 nan 0.000 0.570 296 R N 0.487 121.027 120.500 0.067 0.000 2.469 296 R HA 0.193 4.556 4.340 0.037 0.000 0.250 296 R C -0.371 175.960 176.300 0.052 0.000 0.909 296 R CA 0.005 56.124 56.100 0.032 0.000 1.050 296 R CB 0.614 30.899 30.300 -0.025 0.000 1.256 296 R HN 0.522 nan 8.270 nan 0.000 0.550 297 Q N 0.515 120.434 119.800 0.198 0.000 2.389 297 Q HA 0.407 4.769 4.340 0.037 0.000 0.277 297 Q C -2.696 173.520 176.000 0.360 0.000 1.082 297 Q CA -2.022 53.857 55.803 0.126 0.000 0.810 297 Q CB 2.995 31.721 28.738 -0.021 0.000 1.374 297 Q HN -0.063 nan 8.270 nan 0.000 0.422 298 P HA 0.619 nan 4.420 nan 0.000 0.280 298 P C -0.104 177.418 177.300 0.370 0.000 1.272 298 P CA 0.125 63.421 63.100 0.326 0.000 0.819 298 P CB 1.466 33.323 31.700 0.261 0.000 1.122 299 G N -1.367 107.597 108.800 0.273 0.000 2.343 299 G HA2 0.007 3.989 3.960 0.037 0.000 0.562 299 G HA3 0.007 3.989 3.960 0.037 0.000 0.562 299 G C -1.486 173.529 174.900 0.191 0.000 1.269 299 G CA -0.629 44.577 45.100 0.176 0.000 1.011 299 G HN 0.438 nan 8.290 nan 0.000 0.498 300 V N 0.695 120.650 119.914 0.067 0.000 2.509 300 V HA 0.653 4.795 4.120 0.037 0.000 0.284 300 V C -0.530 175.599 176.094 0.059 0.000 1.047 300 V CA -0.224 62.126 62.300 0.082 0.000 0.952 300 V CB 1.033 32.809 31.823 -0.078 0.000 0.988 300 V HN 0.617 nan 8.190 nan 0.000 0.469 301 Y N 1.926 122.321 120.300 0.158 0.000 2.446 301 Y HA 0.718 5.290 4.550 0.036 0.000 0.345 301 Y C 0.315 176.403 175.900 0.314 0.000 0.984 301 Y CA -0.776 57.465 58.100 0.236 0.000 1.058 301 Y CB 2.016 40.657 38.460 0.301 0.000 1.220 301 Y HN 0.673 nan 8.280 nan 0.000 0.455 302 A N 2.690 125.789 122.820 0.465 0.000 2.276 302 A HA 0.522 4.865 4.320 0.037 0.000 0.316 302 A C -1.935 175.956 177.584 0.512 0.000 1.229 302 A CA -0.540 51.815 52.037 0.531 0.000 0.851 302 A CB 0.121 19.399 19.000 0.463 0.000 1.165 302 A HN 0.676 nan 8.150 nan 0.000 0.513 303 Y N 3.615 124.158 120.300 0.406 0.000 2.353 303 Y HA 0.512 5.083 4.550 0.035 0.000 0.340 303 Y C -0.152 175.949 175.900 0.336 0.000 0.972 303 Y CA -0.528 57.777 58.100 0.342 0.000 1.157 303 Y CB 1.246 39.947 38.460 0.401 0.000 1.157 303 Y HN 0.818 nan 8.280 nan 0.000 0.495 304 V N 3.257 123.096 119.914 -0.125 0.000 3.130 304 V HA 0.556 4.698 4.120 0.037 0.000 0.310 304 V C -1.014 174.973 176.094 -0.178 0.000 1.158 304 V CA -1.244 60.990 62.300 -0.110 0.000 1.029 304 V CB 1.986 33.675 31.823 -0.223 0.000 1.057 304 V HN 0.793 nan 8.190 nan 0.000 0.436 305 N N 1.188 119.815 118.700 -0.121 0.000 2.430 305 N HA 0.170 4.933 4.740 0.037 0.000 0.265 305 N C 0.449 175.853 175.510 -0.177 0.000 1.100 305 N CA 0.027 53.004 53.050 -0.122 0.000 0.961 305 N CB 0.470 38.903 38.487 -0.091 0.000 1.075 305 N HN 0.953 nan 8.380 nan 0.000 0.478 306 H N 2.957 121.905 119.070 -0.204 0.000 2.574 306 H HA 0.008 4.588 4.556 0.040 0.000 0.277 306 H C -0.432 174.815 175.328 -0.135 0.000 1.058 306 H CA 0.275 56.214 56.048 -0.182 0.000 1.171 306 H CB -0.153 29.466 29.762 -0.238 0.000 1.304 306 H HN 0.624 nan 8.280 nan 0.000 0.620 307 N N 0.719 119.376 118.700 -0.071 0.000 2.469 307 N HA 0.047 4.809 4.740 0.037 0.000 0.239 307 N C 1.073 176.507 175.510 -0.125 0.000 1.053 307 N CA -0.292 52.726 53.050 -0.053 0.000 0.937 307 N CB 0.481 38.937 38.487 -0.052 0.000 1.163 307 N HN 0.151 nan 8.380 nan 0.000 0.509 308 L N 3.356 124.505 121.223 -0.123 0.000 2.261 308 L HA -0.161 4.201 4.340 0.037 0.000 0.216 308 L C 1.668 178.538 176.870 -0.001 0.000 1.114 308 L CA 0.849 55.642 54.840 -0.079 0.000 0.777 308 L CB -0.307 41.755 42.059 0.006 0.000 0.910 308 L HN 0.722 nan 8.230 nan 0.000 0.440 309 I N -0.375 120.179 120.570 -0.026 0.000 2.233 309 I HA -0.215 3.977 4.170 0.037 0.000 0.243 309 I C 2.373 178.445 176.117 -0.074 0.000 1.093 309 I CA 1.195 62.482 61.300 -0.021 0.000 1.380 309 I CB -0.243 37.743 38.000 -0.024 0.000 1.067 309 I HN 0.238 nan 8.210 nan 0.000 0.413 310 E N 1.111 121.243 120.200 -0.112 0.000 2.110 310 E HA -0.187 4.185 4.350 0.037 0.000 0.193 310 E C 2.295 178.743 176.600 -0.253 0.000 0.988 310 E CA 1.257 57.562 56.400 -0.157 0.000 0.804 310 E CB -0.144 29.471 29.700 -0.141 0.000 0.745 310 E HN 0.519 nan 8.360 nan 0.000 0.458 311 A N 0.688 123.308 122.820 -0.334 0.000 1.840 311 A HA -0.093 4.249 4.320 0.037 0.000 0.214 311 A C 1.736 178.938 177.584 -0.637 0.000 1.198 311 A CA 1.046 52.728 52.037 -0.591 0.000 0.608 311 A CB -0.516 17.997 19.000 -0.812 0.000 0.839 311 A HN 0.163 nan 8.150 nan 0.000 0.443 312 F N -0.290 119.579 119.950 -0.136 0.000 2.569 312 F HA 0.134 4.684 4.527 0.038 0.000 0.295 312 F C 2.302 178.049 175.800 -0.089 0.000 1.115 312 F CA 0.816 58.755 58.000 -0.102 0.000 1.450 312 F CB 0.181 39.131 39.000 -0.083 0.000 1.107 312 F HN 0.156 nan 8.300 nan 0.000 0.563 313 E N -0.454 119.765 120.200 0.032 0.000 2.162 313 E HA 0.101 4.474 4.350 0.037 0.000 0.193 313 E C 1.983 178.545 176.600 -0.063 0.000 0.953 313 E CA 0.581 56.978 56.400 -0.004 0.000 0.849 313 E CB -0.247 29.446 29.700 -0.011 0.000 0.810 313 E HN 0.252 nan 8.360 nan 0.000 0.470 314 L N -0.629 120.528 121.223 -0.109 0.000 2.477 314 L HA 0.243 4.605 4.340 0.037 0.000 0.220 314 L C 1.500 178.285 176.870 -0.142 0.000 1.106 314 L CA 1.216 55.973 54.840 -0.138 0.000 0.851 314 L CB 0.164 42.138 42.059 -0.143 0.000 0.994 314 L HN 0.327 nan 8.230 nan 0.000 0.462 315 G N -1.540 107.144 108.800 -0.195 0.000 2.205 315 G HA2 -0.153 3.829 3.960 0.037 0.000 0.180 315 G HA3 -0.153 3.829 3.960 0.037 0.000 0.180 315 G C 0.640 175.271 174.900 -0.449 0.000 1.004 315 G CA -0.131 44.830 45.100 -0.232 0.000 0.670 315 G HN 0.434 nan 8.290 nan 0.000 0.496 316 A N 0.316 122.785 122.820 -0.585 0.000 3.063 316 A HA 0.832 5.174 4.320 0.037 0.000 0.263 316 A C 0.726 177.646 177.584 -1.107 0.000 1.736 316 A CA 1.306 52.706 52.037 -1.062 0.000 1.408 316 A CB -0.803 17.770 19.000 -0.713 0.000 1.108 316 A HN 2.056 nan 8.150 nan 0.000 0.621 317 A N 0.138 122.424 122.820 -0.889 0.000 2.488 317 A HA 0.823 5.165 4.320 0.037 0.000 0.298 317 A C -0.032 177.501 177.584 -0.085 0.000 1.044 317 A CA 0.083 51.881 52.037 -0.399 0.000 0.693 317 A CB 1.197 19.921 19.000 -0.459 0.000 1.272 317 A HN 1.421 nan 8.150 nan 0.000 0.402 318 G N 0.405 109.337 108.800 0.221 0.000 2.733 318 G HA2 0.687 4.670 3.960 0.037 0.000 0.288 318 G HA3 0.687 4.670 3.960 0.037 0.000 0.288 318 G C -1.583 173.448 174.900 0.217 0.000 1.373 318 G CA -0.517 44.685 45.100 0.169 0.000 0.895 318 G HN 0.728 nan 8.290 nan 0.000 0.479 319 H N -1.112 118.048 119.070 0.150 0.000 2.797 319 H HA 0.659 5.237 4.556 0.037 0.000 0.372 319 H C -1.458 173.913 175.328 0.071 0.000 1.168 319 H CA -1.212 54.946 56.048 0.184 0.000 1.163 319 H CB 1.942 31.784 29.762 0.133 0.000 1.778 319 H HN 0.304 nan 8.280 nan 0.000 0.551 320 F N 0.845 120.947 119.950 0.253 0.000 2.529 320 F HA 0.378 4.927 4.527 0.037 0.000 0.320 320 F C -0.135 175.727 175.800 0.103 0.000 1.118 320 F CA -0.639 57.416 58.000 0.091 0.000 0.915 320 F CB 1.606 40.655 39.000 0.081 0.000 1.161 320 F HN 0.147 nan 8.300 nan 0.000 0.445 321 K N 3.707 124.220 120.400 0.188 0.000 2.394 321 K HA 0.661 5.003 4.320 0.037 0.000 0.260 321 K C -1.381 175.259 176.600 0.068 0.000 0.967 321 K CA -0.653 55.713 56.287 0.133 0.000 0.855 321 K CB 2.164 34.710 32.500 0.078 0.000 1.101 321 K HN 0.290 nan 8.250 nan 0.000 0.433 322 V N 2.408 122.363 119.914 0.068 0.000 2.513 322 V HA 0.356 4.498 4.120 0.037 0.000 0.299 322 V C 0.251 176.376 176.094 0.052 0.000 1.035 322 V CA -0.846 61.426 62.300 -0.045 0.000 0.889 322 V CB 1.664 33.357 31.823 -0.217 0.000 0.988 322 V HN 0.901 nan 8.190 nan 0.000 0.440 323 T N 0.951 115.524 114.554 0.032 0.000 2.934 323 T HA 0.928 5.300 4.350 0.037 0.000 0.283 323 T C 0.173 174.917 174.700 0.074 0.000 1.005 323 T CA 0.073 62.210 62.100 0.062 0.000 1.041 323 T CB 1.782 70.679 68.868 0.049 0.000 1.042 323 T HN 1.709 nan 8.240 nan 0.000 0.505 324 G N 0.258 109.112 108.800 0.090 0.000 2.357 324 G HA2 0.228 4.211 3.960 0.037 0.000 0.289 324 G HA3 0.228 4.211 3.960 0.037 0.000 0.289 324 G C -1.547 173.425 174.900 0.120 0.000 1.302 324 G CA -0.856 44.300 45.100 0.093 0.000 0.936 324 G HN 0.982 nan 8.290 nan 0.000 0.513 325 E N -0.060 120.206 120.200 0.110 0.000 2.249 325 E HA 0.344 4.716 4.350 0.037 0.000 0.280 325 E C -0.206 176.498 176.600 0.172 0.000 1.016 325 E CA -0.916 55.566 56.400 0.136 0.000 0.830 325 E CB 0.877 30.634 29.700 0.094 0.000 1.081 325 E HN 0.557 nan 8.360 nan 0.000 0.395 326 W N 5.110 126.440 121.300 0.051 0.000 2.216 326 W HA 0.093 4.776 4.660 0.038 0.000 0.326 326 W C -0.574 175.976 176.519 0.051 0.000 1.319 326 W CA -0.259 57.119 57.345 0.055 0.000 1.213 326 W CB 0.838 30.323 29.460 0.042 0.000 1.171 326 W HN 0.496 nan 8.180 nan 0.000 0.557 327 N N 4.507 122.802 118.700 -0.676 0.000 2.501 327 N HA 0.027 4.790 4.740 0.037 0.000 0.245 327 N C 0.383 175.622 175.510 -0.452 0.000 0.974 327 N CA -0.049 52.755 53.050 -0.410 0.000 0.941 327 N CB 0.590 38.884 38.487 -0.322 0.000 1.122 327 N HN 0.358 nan 8.380 nan 0.000 0.507 328 D N 1.712 122.083 120.400 -0.049 0.000 2.312 328 D HA -0.137 4.525 4.640 0.037 0.000 0.211 328 D C 0.703 177.038 176.300 0.058 0.000 0.964 328 D CA 0.766 54.849 54.000 0.138 0.000 0.877 328 D CB 0.401 41.330 40.800 0.214 0.000 0.924 328 D HN 0.648 nan 8.370 nan 0.000 0.515 329 D N -0.157 120.237 120.400 -0.010 0.000 2.149 329 D HA -0.113 4.549 4.640 0.037 0.000 0.201 329 D C 1.939 178.228 176.300 -0.018 0.000 0.972 329 D CA 0.422 54.420 54.000 -0.005 0.000 0.835 329 D CB 0.125 40.916 40.800 -0.016 0.000 0.966 329 D HN -0.029 nan 8.370 nan 0.000 0.476 330 L N -0.353 120.824 121.223 -0.076 0.000 2.072 330 L HA 0.241 4.603 4.340 0.037 0.000 0.205 330 L C 0.867 177.725 176.870 -0.020 0.000 1.079 330 L CA 1.168 55.963 54.840 -0.074 0.000 0.752 330 L CB -0.331 41.633 42.059 -0.158 0.000 0.906 330 L HN 0.217 nan 8.230 nan 0.000 0.436 331 M N -1.958 117.642 119.600 0.000 0.000 2.414 331 M HA 0.383 4.885 4.480 0.037 0.000 0.287 331 M C -1.346 175.186 176.300 0.387 0.000 1.181 331 M CA -0.135 55.275 55.300 0.183 0.000 0.933 331 M CB 2.072 34.829 32.600 0.260 0.000 1.732 331 M HN -0.118 nan 8.290 nan 0.000 0.486 332 T N 1.377 116.107 114.554 0.294 0.000 2.942 332 T HA 0.382 4.755 4.350 0.037 0.000 0.327 332 T C -1.695 173.088 174.700 0.138 0.000 1.360 332 T CA -0.406 61.853 62.100 0.265 0.000 1.055 332 T CB 1.838 70.833 68.868 0.211 0.000 1.261 332 T HN 0.680 nan 8.240 nan 0.000 0.485 333 S N 3.108 118.852 115.700 0.074 0.000 2.400 333 S HA 0.357 4.850 4.470 0.037 0.000 0.295 333 S C 1.414 176.030 174.600 0.028 0.000 1.113 333 S CA -0.657 57.561 58.200 0.029 0.000 1.064 333 S CB 0.016 63.203 63.200 -0.022 0.000 0.990 333 S HN 0.538 nan 8.310 nan 0.000 0.502 334 V N 5.519 125.453 119.914 0.034 0.000 2.323 334 V HA 0.027 4.170 4.120 0.037 0.000 0.244 334 V C 0.579 176.682 176.094 0.015 0.000 1.041 334 V CA 1.013 63.330 62.300 0.028 0.000 1.025 334 V CB -0.188 31.653 31.823 0.030 0.000 0.656 334 V HN 0.700 nan 8.190 nan 0.000 0.451 335 V N 1.830 121.750 119.914 0.010 0.000 2.409 335 V HA 0.353 4.496 4.120 0.037 0.000 0.290 335 V C -0.139 175.952 176.094 -0.004 0.000 1.017 335 V CA -1.151 61.151 62.300 0.003 0.000 0.841 335 V CB 1.649 33.474 31.823 0.004 0.000 1.003 335 V HN 0.233 nan 8.190 nan 0.000 0.426 336 K N 4.087 124.480 120.400 -0.011 0.000 2.414 336 K HA 0.257 4.600 4.320 0.037 0.000 0.272 336 K C -2.294 174.297 176.600 -0.016 0.000 0.993 336 K CA -1.538 54.737 56.287 -0.020 0.000 0.964 336 K CB 0.246 32.730 32.500 -0.027 0.000 0.925 336 K HN 0.367 nan 8.250 nan 0.000 0.487 337 P HA -0.006 nan 4.420 nan 0.000 0.258 337 P C -1.093 176.198 177.300 -0.015 0.000 1.172 337 P CA 0.585 63.676 63.100 -0.016 0.000 0.762 337 P CB 0.472 32.160 31.700 -0.020 0.000 0.764 338 A N 2.498 125.311 122.820 -0.012 0.000 2.609 338 A HA 0.575 4.917 4.320 0.037 0.000 0.291 338 A C -0.419 177.160 177.584 -0.009 0.000 1.096 338 A CA -0.586 51.445 52.037 -0.010 0.000 0.684 338 A CB 0.912 19.907 19.000 -0.009 0.000 1.282 338 A HN 0.284 nan 8.150 nan 0.000 0.412 339 S N 1.161 116.856 115.700 -0.008 0.000 2.546 339 S HA 0.250 4.742 4.470 0.037 0.000 0.290 339 S C 0.838 175.435 174.600 -0.005 0.000 1.290 339 S CA 0.131 58.326 58.200 -0.007 0.000 1.069 339 S CB -0.300 62.896 63.200 -0.007 0.000 0.846 339 S HN 0.554 nan 8.310 nan 0.000 0.495 340 M N 0.000 119.597 119.600 -0.005 0.000 2.572 340 M HA 0.000 4.502 4.480 0.037 0.000 0.227 340 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 340 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 340 M HN 0.000 nan 8.290 nan 0.000 0.411