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 1odz_1_A DATA FIRST_RESID 42 DATA SEQUENCE VKPVTVKLVD SQATMETRSL FAFMQEQRRH SIMFGHQHET TQGLTITRTD DATA SEQUENCE GTQSDTFNAV GDFAAVYGWD TLSIVAPKAE GDIVAQVKKA YARGGIITVS DATA SEQUENCE SHFDNPKTDT QKGVWPVGTS WDQTPAVVDS LPGGAYNPVL NGYLDQVAEW DATA SEQUENCE ANNLKDEQGR LIPVIFRLYH ENTGSWFWWG DKQSTPEQYK QLFRYSVEYL DATA SEQUENCE RDVKGVRNFL YAYSPNNFWD VTEANYLERY PGDEWVDVLG FDTYGPVADN DATA SEQUENCE ADWFRNVVAN AALVARMAEA RGKIPVISGI GIRAPDIEAG LYDNQWYRKL DATA SEQUENCE ISGLKADPDA REIAFLLVWR NAPQGVPGXX GTQVPHYWVP ANRPENINNG DATA SEQUENCE TLEDFQAFYA DEFTAFNRDI EQVYQRPTLI V 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 42 V HA 0.000 nan 4.120 nan 0.000 0.244 42 V C 0.000 176.116 176.094 0.036 0.000 1.182 42 V CA 0.000 62.321 62.300 0.035 0.000 1.235 42 V CB 0.000 31.853 31.823 0.049 0.000 1.184 43 K N 4.248 124.668 120.400 0.034 0.000 2.098 43 K HA 0.867 5.191 4.320 0.007 0.000 0.257 43 K C -2.639 173.986 176.600 0.042 0.000 0.999 43 K CA -1.592 54.715 56.287 0.034 0.000 0.924 43 K CB 0.150 32.667 32.500 0.029 0.000 1.028 43 K HN 0.567 nan 8.250 nan 0.000 0.466 44 P HA 0.211 nan 4.420 nan 0.000 0.268 44 P C -0.524 176.807 177.300 0.051 0.000 1.205 44 P CA -0.389 62.739 63.100 0.048 0.000 0.771 44 P CB 0.770 32.495 31.700 0.040 0.000 0.858 45 V N -0.302 119.651 119.914 0.064 0.000 2.914 45 V HA 0.646 4.770 4.120 0.007 0.000 0.314 45 V C -0.291 175.849 176.094 0.076 0.000 1.084 45 V CA -0.616 61.727 62.300 0.071 0.000 0.963 45 V CB 1.935 33.809 31.823 0.086 0.000 1.025 45 V HN 0.365 nan 8.190 nan 0.000 0.432 46 T N 3.315 117.912 114.554 0.071 0.000 2.806 46 T HA 0.645 4.999 4.350 0.007 0.000 0.290 46 T C -0.070 174.681 174.700 0.084 0.000 0.966 46 T CA -0.076 62.061 62.100 0.062 0.000 1.060 46 T CB 1.115 70.010 68.868 0.046 0.000 0.927 46 T HN 1.380 nan 8.240 nan 0.000 0.485 47 V N 0.937 120.883 119.914 0.053 0.000 2.960 47 V HA 0.792 4.917 4.120 0.007 0.000 0.315 47 V C -0.720 175.313 176.094 -0.101 0.000 1.087 47 V CA -1.118 61.186 62.300 0.006 0.000 0.982 47 V CB 2.140 33.959 31.823 -0.007 0.000 1.039 47 V HN 0.774 nan 8.190 nan 0.000 0.437 48 K N 3.368 123.641 120.400 -0.211 0.000 2.604 48 K HA 0.621 4.946 4.320 0.007 0.000 0.247 48 K C -1.694 174.714 176.600 -0.320 0.000 0.956 48 K CA -0.590 55.588 56.287 -0.182 0.000 0.896 48 K CB 1.491 33.945 32.500 -0.076 0.000 1.131 48 K HN 0.878 nan 8.250 nan 0.000 0.440 49 L N 3.525 124.590 121.223 -0.264 0.000 2.334 49 L HA 0.375 4.719 4.340 0.007 0.000 0.270 49 L C 1.728 178.557 176.870 -0.069 0.000 1.018 49 L CA -0.939 53.771 54.840 -0.217 0.000 0.811 49 L CB 1.717 43.676 42.059 -0.166 0.000 1.271 49 L HN 0.354 nan 8.230 nan 0.000 0.443 50 V N -0.397 119.537 119.914 0.035 0.000 2.324 50 V HA -0.222 3.902 4.120 0.007 0.000 0.250 50 V C 0.665 176.769 176.094 0.018 0.000 1.060 50 V CA 1.719 64.039 62.300 0.033 0.000 1.042 50 V CB -0.499 31.446 31.823 0.204 0.000 0.650 50 V HN 0.809 nan 8.190 nan 0.000 0.450 51 D N -0.550 119.918 120.400 0.113 0.000 2.428 51 D HA 0.148 4.792 4.640 0.007 0.000 0.221 51 D C 1.280 177.594 176.300 0.023 0.000 1.123 51 D CA 0.513 54.567 54.000 0.089 0.000 0.869 51 D CB 1.271 42.179 40.800 0.180 0.000 1.032 51 D HN 0.275 nan 8.370 nan 0.000 0.506 52 S N 2.745 118.435 115.700 -0.016 0.000 2.507 52 S HA -0.139 4.335 4.470 0.007 0.000 0.235 52 S C 1.067 175.659 174.600 -0.013 0.000 0.988 52 S CA 0.629 58.812 58.200 -0.028 0.000 0.944 52 S CB -0.119 63.055 63.200 -0.042 0.000 0.762 52 S HN 0.595 nan 8.310 nan 0.000 0.526 53 Q N 0.812 120.611 119.800 -0.001 0.000 2.188 53 Q HA 0.502 4.846 4.340 0.007 0.000 0.212 53 Q C 0.389 176.395 176.000 0.009 0.000 0.846 53 Q CA -0.174 55.628 55.803 -0.001 0.000 0.989 53 Q CB 0.706 29.440 28.738 -0.008 0.000 1.114 53 Q HN 0.663 nan 8.270 nan 0.000 0.488 54 A N 1.521 124.356 122.820 0.025 0.000 2.507 54 A HA 0.176 4.501 4.320 0.007 0.000 0.235 54 A C 0.817 178.421 177.584 0.033 0.000 1.070 54 A CA 0.012 52.073 52.037 0.040 0.000 0.768 54 A CB 0.108 19.148 19.000 0.067 0.000 1.011 54 A HN 0.354 nan 8.150 nan 0.000 0.502 55 T N 0.246 114.820 114.554 0.033 0.000 2.802 55 T HA 0.216 4.571 4.350 0.007 0.000 0.305 55 T C 1.322 176.060 174.700 0.062 0.000 1.053 55 T CA -0.121 61.998 62.100 0.031 0.000 1.058 55 T CB 0.225 69.101 68.868 0.013 0.000 0.988 55 T HN 0.453 nan 8.240 nan 0.000 0.539 56 M N 0.516 120.153 119.600 0.061 0.000 2.159 56 M HA -0.042 4.443 4.480 0.007 0.000 0.263 56 M C 2.101 178.481 176.300 0.133 0.000 1.063 56 M CA 1.591 56.941 55.300 0.084 0.000 1.110 56 M CB -1.539 31.102 32.600 0.069 0.000 1.374 56 M HN 0.743 nan 8.290 nan 0.000 0.411 57 E N -0.241 120.048 120.200 0.148 0.000 2.106 57 E HA -0.093 4.261 4.350 0.007 0.000 0.192 57 E C 2.029 178.816 176.600 0.311 0.000 0.984 57 E CA 1.603 58.154 56.400 0.251 0.000 0.806 57 E CB -0.466 29.360 29.700 0.209 0.000 0.750 57 E HN 0.427 nan 8.360 nan 0.000 0.458 58 T N 0.390 115.072 114.554 0.213 0.000 2.777 58 T HA -0.096 4.258 4.350 0.007 0.000 0.266 58 T C 1.787 176.630 174.700 0.238 0.000 1.040 58 T CA 1.205 63.441 62.100 0.226 0.000 1.141 58 T CB -0.146 68.815 68.868 0.157 0.000 0.868 58 T HN 0.076 nan 8.240 nan 0.000 0.444 59 R N 0.898 121.507 120.500 0.182 0.000 2.081 59 R HA -0.045 4.300 4.340 0.007 0.000 0.235 59 R C 2.919 179.363 176.300 0.239 0.000 1.131 59 R CA 1.421 57.625 56.100 0.173 0.000 0.960 59 R CB -0.489 29.875 30.300 0.107 0.000 0.856 59 R HN 0.250 nan 8.270 nan 0.000 0.436 60 S N 0.795 116.627 115.700 0.221 0.000 2.368 60 S HA -0.125 4.350 4.470 0.007 0.000 0.225 60 S C 1.873 176.604 174.600 0.219 0.000 1.030 60 S CA 1.111 59.437 58.200 0.209 0.000 0.999 60 S CB -0.186 63.129 63.200 0.192 0.000 0.844 60 S HN 0.253 nan 8.310 nan 0.000 0.459 61 L N 0.811 122.174 121.223 0.234 0.000 2.042 61 L HA 0.025 4.369 4.340 0.007 0.000 0.210 61 L C 1.936 178.981 176.870 0.292 0.000 1.076 61 L CA 2.109 57.062 54.840 0.188 0.000 0.749 61 L CB -1.128 41.098 42.059 0.278 0.000 0.893 61 L HN 0.478 nan 8.230 nan 0.000 0.432 62 F N 0.289 120.345 119.950 0.177 0.000 2.102 62 F HA -0.184 4.347 4.527 0.006 0.000 0.298 62 F C 2.321 178.200 175.800 0.131 0.000 1.105 62 F CA 1.847 59.942 58.000 0.158 0.000 1.239 62 F CB -0.491 38.595 39.000 0.144 0.000 0.991 62 F HN 0.171 nan 8.300 nan 0.000 0.474 63 A N 0.113 123.149 122.820 0.359 0.000 1.902 63 A HA -0.230 4.094 4.320 0.007 0.000 0.217 63 A C 2.105 179.743 177.584 0.090 0.000 1.181 63 A CA 1.623 53.788 52.037 0.212 0.000 0.623 63 A CB -1.626 17.503 19.000 0.216 0.000 0.818 63 A HN 0.574 nan 8.150 nan 0.000 0.443 64 F N 0.413 120.369 119.950 0.010 0.000 2.069 64 F HA -0.229 4.302 4.527 0.008 0.000 0.298 64 F C 2.310 178.082 175.800 -0.047 0.000 1.113 64 F CA 2.328 60.306 58.000 -0.035 0.000 1.214 64 F CB -0.322 38.624 39.000 -0.090 0.000 0.978 64 F HN 0.168 nan 8.300 nan 0.000 0.474 65 M N -0.360 119.159 119.600 -0.136 0.000 2.229 65 M HA -0.198 4.286 4.480 0.007 0.000 0.264 65 M C 2.183 178.306 176.300 -0.294 0.000 1.063 65 M CA 1.152 56.313 55.300 -0.232 0.000 1.114 65 M CB -0.528 32.053 32.600 -0.032 0.000 1.387 65 M HN 0.208 nan 8.290 nan 0.000 0.420 66 Q N 0.288 119.913 119.800 -0.292 0.000 2.096 66 Q HA -0.220 4.124 4.340 0.007 0.000 0.204 66 Q C 1.888 177.789 176.000 -0.165 0.000 0.982 66 Q CA 1.744 57.406 55.803 -0.235 0.000 0.850 66 Q CB -0.301 28.328 28.738 -0.181 0.000 0.901 66 Q HN 0.478 nan 8.270 nan 0.000 0.422 67 E N 0.735 120.823 120.200 -0.186 0.000 2.021 67 E HA -0.151 4.203 4.350 0.007 0.000 0.189 67 E C 1.878 178.395 176.600 -0.139 0.000 0.980 67 E CA 1.249 57.571 56.400 -0.131 0.000 0.803 67 E CB -0.284 29.333 29.700 -0.139 0.000 0.766 67 E HN 0.187 nan 8.360 nan 0.000 0.449 68 Q N 1.298 120.846 119.800 -0.419 0.000 2.135 68 Q HA -0.240 4.104 4.340 0.007 0.000 0.204 68 Q C 2.100 177.977 176.000 -0.204 0.000 0.981 68 Q CA 2.189 57.740 55.803 -0.421 0.000 0.856 68 Q CB -0.381 27.794 28.738 -0.939 0.000 0.902 68 Q HN 0.467 nan 8.270 nan 0.000 0.425 69 R N -0.340 120.041 120.500 -0.198 0.000 2.193 69 R HA -0.044 4.300 4.340 0.007 0.000 0.229 69 R C 1.456 177.693 176.300 -0.106 0.000 1.110 69 R CA 0.992 57.008 56.100 -0.141 0.000 0.988 69 R CB -0.291 29.935 30.300 -0.123 0.000 0.871 69 R HN 0.116 nan 8.270 nan 0.000 0.458 70 R N -0.021 120.414 120.500 -0.109 0.000 2.388 70 R HA 0.140 4.484 4.340 0.007 0.000 0.247 70 R C 0.430 176.521 176.300 -0.348 0.000 0.931 70 R CA 0.080 56.080 56.100 -0.167 0.000 1.082 70 R CB 0.298 30.471 30.300 -0.211 0.000 1.135 70 R HN 0.454 nan 8.270 nan 0.000 0.525 71 H N -1.474 117.552 119.070 -0.073 0.000 3.440 71 H HA 0.196 4.757 4.556 0.007 0.000 0.259 71 H C 0.400 175.476 175.328 -0.419 0.000 1.120 71 H CA 0.358 56.364 56.048 -0.070 0.000 1.191 71 H CB 1.187 30.900 29.762 -0.082 0.000 1.537 71 H HN 0.129 nan 8.280 nan 0.000 0.547 72 S N 0.171 115.426 115.700 -0.742 0.000 2.636 72 S HA 0.501 4.975 4.470 0.007 0.000 0.266 72 S C -1.306 172.760 174.600 -0.890 0.000 1.147 72 S CA -0.912 56.570 58.200 -1.197 0.000 0.815 72 S CB 1.682 64.605 63.200 -0.461 0.000 1.119 72 S HN 0.070 nan 8.310 nan 0.000 0.470 73 I N 1.365 121.574 120.570 -0.602 0.000 2.418 73 I HA 0.348 4.522 4.170 0.007 0.000 0.287 73 I C -0.261 175.847 176.117 -0.015 0.000 1.008 73 I CA -0.684 60.528 61.300 -0.147 0.000 1.104 73 I CB 1.762 39.788 38.000 0.043 0.000 1.264 73 I HN 0.569 nan 8.210 nan 0.000 0.438 74 M N 5.304 124.956 119.600 0.085 0.000 2.238 74 M HA 0.211 4.695 4.480 0.007 0.000 0.347 74 M C -0.470 175.936 176.300 0.177 0.000 1.173 74 M CA -0.046 55.327 55.300 0.121 0.000 1.147 74 M CB 0.704 33.395 32.600 0.153 0.000 1.547 74 M HN 0.377 nan 8.290 nan 0.000 0.455 75 F N 1.774 121.645 119.950 -0.131 0.000 2.420 75 F HA 0.589 5.120 4.527 0.007 0.000 0.352 75 F C 0.325 176.038 175.800 -0.144 0.000 1.108 75 F CA -0.451 57.467 58.000 -0.137 0.000 1.162 75 F CB 0.630 39.262 39.000 -0.613 0.000 1.118 75 F HN 0.484 nan 8.300 nan 0.000 0.510 76 G N 4.438 112.735 108.800 -0.839 0.000 2.453 76 G HA2 0.420 4.385 3.960 0.007 0.000 0.323 76 G HA3 0.420 4.385 3.960 0.007 0.000 0.323 76 G C -2.066 172.279 174.900 -0.925 0.000 1.198 76 G CA -0.560 44.079 45.100 -0.768 0.000 0.959 76 G HN 0.854 nan 8.290 nan 0.000 0.482 77 H N 0.621 119.270 119.070 -0.702 0.000 3.042 77 H HA 0.292 4.853 4.556 0.007 0.000 0.345 77 H C -0.956 174.094 175.328 -0.463 0.000 1.052 77 H CA -0.690 55.075 56.048 -0.472 0.000 1.311 77 H CB 2.282 31.876 29.762 -0.280 0.000 1.810 77 H HN 0.477 nan 8.280 nan 0.000 0.505 78 Q N 2.365 121.814 119.800 -0.586 0.000 2.337 78 Q HA 0.059 4.404 4.340 0.007 0.000 0.270 78 Q C -0.286 175.148 176.000 -0.944 0.000 1.002 78 Q CA 0.713 55.988 55.803 -0.880 0.000 0.888 78 Q CB 0.008 28.008 28.738 -1.230 0.000 1.222 78 Q HN 0.847 nan 8.270 nan 0.000 0.400 79 H N 1.158 119.648 119.070 -0.966 0.000 2.741 79 H HA -0.233 4.328 4.556 0.008 0.000 0.305 79 H C 0.784 175.820 175.328 -0.487 0.000 1.169 79 H CA 0.731 56.413 56.048 -0.610 0.000 1.144 79 H CB -0.587 28.983 29.762 -0.320 0.000 1.397 79 H HN 0.788 nan 8.280 nan 0.000 0.409 80 E N 0.548 120.407 120.200 -0.568 0.000 2.070 80 E HA -0.161 4.193 4.350 0.007 0.000 0.197 80 E C 2.049 178.740 176.600 0.150 0.000 1.004 80 E CA 2.374 58.654 56.400 -0.199 0.000 0.805 80 E CB 0.014 29.553 29.700 -0.267 0.000 0.744 80 E HN 0.619 nan 8.360 nan 0.000 0.451 81 T N -3.515 111.203 114.554 0.274 0.000 3.129 81 T HA 0.177 4.531 4.350 0.007 0.000 0.267 81 T C 1.098 176.007 174.700 0.349 0.000 1.018 81 T CA 0.354 62.676 62.100 0.370 0.000 0.903 81 T CB 0.143 69.256 68.868 0.409 0.000 1.067 81 T HN 0.215 nan 8.240 nan 0.000 0.549 82 T N -1.651 113.133 114.554 0.383 0.000 2.959 82 T HA 0.336 4.690 4.350 0.007 0.000 0.254 82 T C 0.382 175.224 174.700 0.236 0.000 1.003 82 T CA -0.295 62.028 62.100 0.372 0.000 0.950 82 T CB 0.167 69.405 68.868 0.618 0.000 1.090 82 T HN 0.377 nan 8.240 nan 0.000 0.503 83 Q N 0.236 120.143 119.800 0.178 0.000 2.285 83 Q HA 0.654 4.998 4.340 0.007 0.000 0.269 83 Q C -1.049 175.012 176.000 0.101 0.000 1.030 83 Q CA -0.970 54.876 55.803 0.072 0.000 0.788 83 Q CB 2.496 31.204 28.738 -0.050 0.000 1.266 83 Q HN 0.497 nan 8.270 nan 0.000 0.438 84 G N 0.809 109.659 108.800 0.083 0.000 2.673 84 G HA2 0.370 4.334 3.960 0.007 0.000 0.292 84 G HA3 0.370 4.334 3.960 0.007 0.000 0.292 84 G C -0.212 174.703 174.900 0.024 0.000 1.450 84 G CA -0.722 44.429 45.100 0.085 0.000 0.837 84 G HN 0.576 nan 8.290 nan 0.000 0.505 85 L N 0.152 121.359 121.223 -0.026 0.000 2.313 85 L HA 0.110 4.455 4.340 0.007 0.000 0.214 85 L C 2.498 179.333 176.870 -0.059 0.000 1.119 85 L CA 1.765 56.553 54.840 -0.087 0.000 0.809 85 L CB 0.109 42.039 42.059 -0.215 0.000 0.933 85 L HN 0.715 nan 8.230 nan 0.000 0.449 86 T N -3.170 111.368 114.554 -0.026 0.000 3.091 86 T HA 0.304 4.658 4.350 0.007 0.000 0.277 86 T C 0.409 175.121 174.700 0.020 0.000 0.996 86 T CA -0.493 61.600 62.100 -0.012 0.000 0.897 86 T CB -0.330 68.527 68.868 -0.017 0.000 1.109 86 T HN 0.161 nan 8.240 nan 0.000 0.534 87 I N 0.025 120.617 120.570 0.037 0.000 2.499 87 I HA 0.633 4.807 4.170 0.007 0.000 0.296 87 I C 1.110 177.250 176.117 0.039 0.000 0.992 87 I CA -0.844 60.488 61.300 0.054 0.000 1.297 87 I CB 1.837 39.891 38.000 0.089 0.000 1.410 87 I HN 0.061 nan 8.210 nan 0.000 0.507 88 T N 1.388 115.964 114.554 0.038 0.000 3.023 88 T HA 0.360 4.714 4.350 0.007 0.000 0.253 88 T C 0.702 175.422 174.700 0.033 0.000 1.038 88 T CA -0.251 61.866 62.100 0.028 0.000 0.962 88 T CB 0.036 68.917 68.868 0.021 0.000 1.018 88 T HN 0.721 nan 8.240 nan 0.000 0.521 89 R N 1.076 121.603 120.500 0.046 0.000 2.673 89 R HA 0.464 4.808 4.340 0.007 0.000 0.281 89 R C -0.216 176.128 176.300 0.073 0.000 0.991 89 R CA -0.311 55.819 56.100 0.050 0.000 0.896 89 R CB 1.653 31.980 30.300 0.045 0.000 1.201 89 R HN 0.261 nan 8.270 nan 0.000 0.457 90 T N -2.997 111.600 114.554 0.073 0.000 3.243 90 T HA 0.003 4.357 4.350 0.007 0.000 0.264 90 T C 0.514 175.273 174.700 0.098 0.000 1.000 90 T CA -0.376 61.785 62.100 0.101 0.000 0.901 90 T CB -0.230 68.694 68.868 0.092 0.000 1.083 90 T HN 0.583 nan 8.240 nan 0.000 0.559 91 D N 0.795 121.241 120.400 0.077 0.000 2.328 91 D HA 0.216 4.860 4.640 0.007 0.000 0.226 91 D C 1.619 177.952 176.300 0.056 0.000 1.066 91 D CA 0.377 54.407 54.000 0.051 0.000 0.861 91 D CB -0.582 40.237 40.800 0.032 0.000 0.912 91 D HN 0.561 nan 8.370 nan 0.000 0.521 92 G N -0.068 108.797 108.800 0.107 0.000 2.179 92 G HA2 -0.289 3.675 3.960 0.007 0.000 0.220 92 G HA3 -0.289 3.675 3.960 0.007 0.000 0.220 92 G C 0.977 175.927 174.900 0.083 0.000 0.990 92 G CA 0.582 45.752 45.100 0.117 0.000 0.646 92 G HN 0.582 nan 8.290 nan 0.000 0.517 93 T N -2.664 111.951 114.554 0.102 0.000 3.023 93 T HA 0.519 4.873 4.350 0.007 0.000 0.253 93 T C 0.662 175.497 174.700 0.224 0.000 1.038 93 T CA 0.818 62.981 62.100 0.106 0.000 0.962 93 T CB 0.576 69.477 68.868 0.055 0.000 1.018 93 T HN 0.504 nan 8.240 nan 0.000 0.521 94 Q N 1.057 121.011 119.800 0.257 0.000 2.451 94 Q HA 0.682 5.026 4.340 0.007 0.000 0.281 94 Q C -1.217 174.996 176.000 0.354 0.000 1.099 94 Q CA -0.942 55.001 55.803 0.232 0.000 0.806 94 Q CB 2.521 31.329 28.738 0.116 0.000 1.419 94 Q HN 0.424 nan 8.270 nan 0.000 0.427 95 S N -0.707 115.174 115.700 0.301 0.000 2.570 95 S HA 0.291 4.765 4.470 0.007 0.000 0.270 95 S C -0.458 174.277 174.600 0.225 0.000 1.149 95 S CA -0.703 57.688 58.200 0.318 0.000 0.837 95 S CB 1.395 64.882 63.200 0.478 0.000 1.124 95 S HN 0.528 nan 8.310 nan 0.000 0.465 96 D N 1.816 122.339 120.400 0.205 0.000 2.144 96 D HA -0.014 4.630 4.640 0.007 0.000 0.199 96 D C 1.755 178.104 176.300 0.082 0.000 0.984 96 D CA 1.876 55.943 54.000 0.112 0.000 0.834 96 D CB -0.585 40.262 40.800 0.078 0.000 0.955 96 D HN 0.709 nan 8.370 nan 0.000 0.465 97 T N 0.322 114.970 114.554 0.157 0.000 2.684 97 T HA -0.177 4.178 4.350 0.007 0.000 0.267 97 T C 1.773 176.543 174.700 0.118 0.000 1.036 97 T CA 0.787 63.007 62.100 0.199 0.000 1.148 97 T CB -0.550 68.574 68.868 0.426 0.000 0.863 97 T HN 0.154 nan 8.240 nan 0.000 0.436 98 F N 2.602 122.504 119.950 -0.081 0.000 2.134 98 F HA -0.127 4.404 4.527 0.007 0.000 0.299 98 F C 2.078 177.759 175.800 -0.197 0.000 1.097 98 F CA 1.098 58.926 58.000 -0.286 0.000 1.264 98 F CB -0.251 38.381 39.000 -0.613 0.000 1.001 98 F HN 0.047 nan 8.300 nan 0.000 0.479 99 N N 0.507 119.281 118.700 0.123 0.000 2.309 99 N HA -0.095 4.650 4.740 0.007 0.000 0.182 99 N C 1.780 177.248 175.510 -0.070 0.000 1.018 99 N CA 1.165 54.243 53.050 0.047 0.000 0.876 99 N CB -0.539 37.989 38.487 0.068 0.000 0.972 99 N HN 0.433 nan 8.380 nan 0.000 0.434 100 A N 0.008 122.778 122.820 -0.082 0.000 1.903 100 A HA 0.052 4.377 4.320 0.007 0.000 0.213 100 A C 1.939 179.412 177.584 -0.185 0.000 1.185 100 A CA 1.540 53.528 52.037 -0.083 0.000 0.628 100 A CB -0.007 18.987 19.000 -0.010 0.000 0.830 100 A HN 0.189 nan 8.150 nan 0.000 0.446 101 V N -5.845 113.858 119.914 -0.351 0.000 3.411 101 V HA 0.581 4.705 4.120 0.007 0.000 0.287 101 V C 1.139 176.679 176.094 -0.924 0.000 1.543 101 V CA 0.779 62.657 62.300 -0.702 0.000 1.028 101 V CB -0.319 30.851 31.823 -1.088 0.000 0.840 101 V HN 1.565 nan 8.190 nan 0.000 0.435 102 G N 0.234 108.495 108.800 -0.899 0.000 2.141 102 G HA2 -0.186 3.778 3.960 0.007 0.000 0.242 102 G HA3 -0.186 3.778 3.960 0.007 0.000 0.242 102 G C -0.267 173.898 174.900 -1.225 0.000 0.982 102 G CA 0.440 44.822 45.100 -1.196 0.000 0.662 102 G HN 0.805 nan 8.290 nan 0.000 0.527 103 D N -1.174 118.723 120.400 -0.838 0.000 2.602 103 D HA 0.637 5.281 4.640 0.007 0.000 0.236 103 D C -0.041 176.338 176.300 0.131 0.000 1.209 103 D CA -0.710 53.178 54.000 -0.187 0.000 0.831 103 D CB 0.985 41.858 40.800 0.122 0.000 1.478 103 D HN -0.076 nan 8.370 nan 0.000 0.438 104 F N 1.001 121.270 119.950 0.532 0.000 2.406 104 F HA 0.532 5.063 4.527 0.007 0.000 0.327 104 F C 1.433 177.498 175.800 0.443 0.000 1.153 104 F CA -0.536 57.740 58.000 0.461 0.000 1.218 104 F CB 0.573 39.819 39.000 0.410 0.000 1.215 104 F HN 0.301 nan 8.300 nan 0.000 0.570 105 A N 1.133 124.218 122.820 0.442 0.000 2.547 105 A HA 0.363 4.687 4.320 0.007 0.000 0.233 105 A C 1.091 178.648 177.584 -0.045 0.000 1.067 105 A CA 0.237 52.355 52.037 0.135 0.000 0.763 105 A CB -0.286 18.617 19.000 -0.163 0.000 1.007 105 A HN 1.009 nan 8.150 nan 0.000 0.506 106 A N 1.717 124.518 122.820 -0.032 0.000 1.970 106 A HA 0.344 4.668 4.320 0.007 0.000 0.216 106 A C 0.776 178.378 177.584 0.031 0.000 1.170 106 A CA 1.258 53.339 52.037 0.074 0.000 0.645 106 A CB -0.203 18.852 19.000 0.091 0.000 0.816 106 A HN 0.849 nan 8.150 nan 0.000 0.447 107 V N 0.243 120.033 119.914 -0.206 0.000 2.417 107 V HA 0.384 4.508 4.120 0.007 0.000 0.291 107 V C -1.362 174.519 176.094 -0.354 0.000 1.024 107 V CA -0.572 61.569 62.300 -0.264 0.000 0.861 107 V CB 0.861 32.297 31.823 -0.646 0.000 0.985 107 V HN 0.366 nan 8.190 nan 0.000 0.436 108 Y N 2.623 122.744 120.300 -0.298 0.000 2.356 108 Y HA 0.671 5.225 4.550 0.007 0.000 0.334 108 Y C 0.821 176.381 175.900 -0.566 0.000 0.958 108 Y CA -0.606 57.206 58.100 -0.480 0.000 1.196 108 Y CB 1.795 40.017 38.460 -0.397 0.000 1.137 108 Y HN 0.705 nan 8.280 nan 0.000 0.485 109 G N 3.190 111.621 108.800 -0.614 0.000 2.367 109 G HA2 0.474 4.438 3.960 0.007 0.000 0.314 109 G HA3 0.474 4.438 3.960 0.007 0.000 0.314 109 G C -1.047 173.376 174.900 -0.795 0.000 1.130 109 G CA -0.266 44.528 45.100 -0.510 0.000 0.864 109 G HN 0.557 nan 8.290 nan 0.000 0.486 110 W N -0.477 120.669 121.300 -0.258 0.000 3.163 110 W HA 0.525 5.189 4.660 0.007 0.000 0.395 110 W C -1.138 175.244 176.519 -0.229 0.000 1.100 110 W CA -0.470 56.660 57.345 -0.358 0.000 1.134 110 W CB 1.961 31.256 29.460 -0.275 0.000 1.496 110 W HN 0.594 nan 8.180 nan 0.000 0.605 111 D N -1.708 118.736 120.400 0.073 0.000 2.602 111 D HA 0.219 4.863 4.640 0.007 0.000 0.236 111 D C 0.853 177.113 176.300 -0.067 0.000 1.209 111 D CA -0.087 53.932 54.000 0.031 0.000 0.831 111 D CB 1.955 42.851 40.800 0.161 0.000 1.478 111 D HN 0.226 nan 8.370 nan 0.000 0.438 112 T N -0.393 114.095 114.554 -0.110 0.000 2.977 112 T HA -0.114 4.240 4.350 0.007 0.000 0.271 112 T C 1.870 176.543 174.700 -0.044 0.000 1.105 112 T CA 0.727 62.745 62.100 -0.136 0.000 1.116 112 T CB -0.326 68.425 68.868 -0.195 0.000 0.878 112 T HN 0.375 nan 8.240 nan 0.000 0.509 113 L N 0.771 122.019 121.223 0.041 0.000 2.549 113 L HA 0.039 4.384 4.340 0.007 0.000 0.230 113 L C 2.249 179.156 176.870 0.062 0.000 1.162 113 L CA 0.678 55.580 54.840 0.102 0.000 0.834 113 L CB -0.295 41.878 42.059 0.191 0.000 0.947 113 L HN 0.290 nan 8.230 nan 0.000 0.452 114 S N -1.224 114.466 115.700 -0.016 0.000 2.539 114 S HA 0.310 4.784 4.470 0.007 0.000 0.221 114 S C 1.444 175.940 174.600 -0.175 0.000 0.987 114 S CA -0.110 58.051 58.200 -0.064 0.000 0.929 114 S CB 0.536 63.680 63.200 -0.093 0.000 0.832 114 S HN 0.280 nan 8.310 nan 0.000 0.492 115 I N -0.530 119.907 120.570 -0.221 0.000 3.878 115 I HA 0.187 4.361 4.170 0.007 0.000 0.273 115 I C -0.147 175.922 176.117 -0.080 0.000 1.165 115 I CA 0.296 61.407 61.300 -0.316 0.000 1.360 115 I CB 0.432 38.042 38.000 -0.650 0.000 1.539 115 I HN -0.050 nan 8.210 nan 0.000 0.447 116 V N 2.825 122.732 119.914 -0.011 0.000 2.546 116 V HA 0.438 4.562 4.120 0.007 0.000 0.284 116 V C 0.579 176.711 176.094 0.064 0.000 1.050 116 V CA -0.950 61.392 62.300 0.070 0.000 0.981 116 V CB 1.119 33.010 31.823 0.114 0.000 0.990 116 V HN 0.299 nan 8.190 nan 0.000 0.474 117 A N 7.407 130.278 122.820 0.086 0.000 2.561 117 A HA 0.308 4.632 4.320 0.007 0.000 0.234 117 A C -0.882 176.753 177.584 0.085 0.000 1.055 117 A CA -0.488 51.600 52.037 0.085 0.000 0.756 117 A CB -0.156 18.901 19.000 0.095 0.000 0.986 117 A HN 0.801 nan 8.150 nan 0.000 0.505 118 P HA 0.134 nan 4.420 nan 0.000 0.256 118 P C -0.516 176.827 177.300 0.072 0.000 1.384 118 P CA -0.198 62.949 63.100 0.079 0.000 0.879 118 P CB -0.161 31.589 31.700 0.083 0.000 1.403 119 K N -0.216 120.226 120.400 0.069 0.000 3.244 119 K HA -0.188 4.137 4.320 0.007 0.000 0.270 119 K C 1.086 177.729 176.600 0.071 0.000 1.016 119 K CA 0.166 56.487 56.287 0.058 0.000 0.754 119 K CB -1.846 30.680 32.500 0.042 0.000 1.326 119 K HN 0.237 nan 8.250 nan 0.000 0.465 120 A N 0.852 123.728 122.820 0.092 0.000 1.986 120 A HA -0.219 4.106 4.320 0.007 0.000 0.220 120 A C 1.707 179.345 177.584 0.091 0.000 1.171 120 A CA 1.647 53.741 52.037 0.096 0.000 0.640 120 A CB -0.099 18.976 19.000 0.124 0.000 0.811 120 A HN 0.603 nan 8.150 nan 0.000 0.451 121 E N -1.114 119.155 120.200 0.115 0.000 2.479 121 E HA 0.364 4.718 4.350 0.007 0.000 0.193 121 E C 0.716 177.401 176.600 0.142 0.000 1.049 121 E CA 0.120 56.607 56.400 0.145 0.000 0.870 121 E CB -0.072 29.784 29.700 0.260 0.000 0.944 121 E HN 0.720 nan 8.360 nan 0.000 0.492 122 G N 1.852 110.703 108.800 0.085 0.000 2.733 122 G HA2 -0.189 3.775 3.960 0.007 0.000 0.686 122 G HA3 -0.189 3.775 3.960 0.007 0.000 0.686 122 G C -0.755 174.160 174.900 0.025 0.000 1.373 122 G CA -0.791 44.343 45.100 0.057 0.000 0.838 122 G HN 0.100 nan 8.290 nan 0.000 0.588 123 D N -0.274 120.133 120.400 0.011 0.000 2.400 123 D HA 0.296 4.940 4.640 0.007 0.000 0.238 123 D C 1.715 177.968 176.300 -0.079 0.000 1.157 123 D CA 1.136 55.131 54.000 -0.007 0.000 0.889 123 D CB 0.846 41.658 40.800 0.019 0.000 1.199 123 D HN 0.823 nan 8.370 nan 0.000 0.436 124 I N -1.839 118.655 120.570 -0.128 0.000 4.442 124 I HA 0.044 4.219 4.170 0.007 0.000 0.331 124 I C 1.324 177.272 176.117 -0.282 0.000 1.364 124 I CA -0.331 60.744 61.300 -0.374 0.000 1.207 124 I CB 0.364 37.875 38.000 -0.815 0.000 1.298 124 I HN 0.047 nan 8.210 nan 0.000 0.463 125 V N 2.319 122.193 119.914 -0.068 0.000 2.282 125 V HA -0.312 3.813 4.120 0.007 0.000 0.249 125 V C 3.112 179.099 176.094 -0.180 0.000 1.057 125 V CA 2.696 64.926 62.300 -0.118 0.000 1.032 125 V CB -0.935 30.827 31.823 -0.101 0.000 0.645 125 V HN 0.648 nan 8.190 nan 0.000 0.447 126 A N -0.727 122.007 122.820 -0.144 0.000 1.902 126 A HA -0.267 4.058 4.320 0.007 0.000 0.217 126 A C 2.125 179.623 177.584 -0.143 0.000 1.181 126 A CA 1.983 53.946 52.037 -0.122 0.000 0.623 126 A CB -0.443 18.509 19.000 -0.080 0.000 0.818 126 A HN 0.598 nan 8.150 nan 0.000 0.443 127 Q N -0.638 119.044 119.800 -0.198 0.000 2.187 127 Q HA 0.013 4.357 4.340 0.007 0.000 0.199 127 Q C 2.001 177.857 176.000 -0.241 0.000 0.957 127 Q CA 1.239 56.937 55.803 -0.175 0.000 0.857 127 Q CB -0.422 28.227 28.738 -0.149 0.000 0.929 127 Q HN 0.414 nan 8.270 nan 0.000 0.453 128 V N 1.087 120.741 119.914 -0.433 0.000 2.295 128 V HA -0.311 3.814 4.120 0.007 0.000 0.246 128 V C 1.909 177.910 176.094 -0.155 0.000 1.049 128 V CA 1.955 64.093 62.300 -0.269 0.000 1.024 128 V CB -0.397 31.280 31.823 -0.243 0.000 0.648 128 V HN 0.329 nan 8.190 nan 0.000 0.447 129 K N -0.133 120.168 120.400 -0.165 0.000 2.097 129 K HA -0.182 4.142 4.320 0.007 0.000 0.206 129 K C 2.224 178.781 176.600 -0.072 0.000 1.049 129 K CA 1.407 57.631 56.287 -0.106 0.000 0.933 129 K CB -0.212 32.218 32.500 -0.117 0.000 0.717 129 K HN 0.413 nan 8.250 nan 0.000 0.442 130 K N 0.359 120.697 120.400 -0.104 0.000 2.097 130 K HA -0.077 4.248 4.320 0.007 0.000 0.205 130 K C 2.197 178.687 176.600 -0.183 0.000 1.050 130 K CA 1.119 57.337 56.287 -0.116 0.000 0.938 130 K CB -0.075 32.363 32.500 -0.103 0.000 0.718 130 K HN 0.126 nan 8.250 nan 0.000 0.442 131 A N 0.681 123.348 122.820 -0.256 0.000 1.873 131 A HA -0.198 4.127 4.320 0.007 0.000 0.215 131 A C 2.046 179.462 177.584 -0.280 0.000 1.186 131 A CA 1.217 52.929 52.037 -0.540 0.000 0.616 131 A CB -0.752 17.643 19.000 -1.009 0.000 0.823 131 A HN 0.381 nan 8.150 nan 0.000 0.442 132 Y N 0.737 120.877 120.300 -0.267 0.000 2.224 132 Y HA -0.082 4.472 4.550 0.007 0.000 0.289 132 Y C 2.582 178.390 175.900 -0.154 0.000 1.146 132 Y CA 0.987 58.966 58.100 -0.201 0.000 1.182 132 Y CB -0.482 37.831 38.460 -0.245 0.000 0.983 132 Y HN 0.299 nan 8.280 nan 0.000 0.524 133 A N -0.028 122.713 122.820 -0.133 0.000 2.015 133 A HA -0.136 4.188 4.320 0.007 0.000 0.219 133 A C 2.260 179.757 177.584 -0.146 0.000 1.163 133 A CA 1.313 53.249 52.037 -0.169 0.000 0.646 133 A CB -0.615 18.331 19.000 -0.090 0.000 0.806 133 A HN 0.466 nan 8.150 nan 0.000 0.448 134 R N -1.027 119.401 120.500 -0.120 0.000 2.323 134 R HA 0.121 4.466 4.340 0.007 0.000 0.198 134 R C 1.168 177.460 176.300 -0.013 0.000 0.988 134 R CA 0.685 56.755 56.100 -0.050 0.000 1.041 134 R CB -0.277 29.982 30.300 -0.069 0.000 0.926 134 R HN 0.668 nan 8.270 nan 0.000 0.476 135 G N -0.456 108.300 108.800 -0.074 0.000 2.143 135 G HA2 -0.244 3.720 3.960 0.007 0.000 0.248 135 G HA3 -0.244 3.720 3.960 0.007 0.000 0.248 135 G C 0.293 175.249 174.900 0.093 0.000 0.991 135 G CA -0.004 45.089 45.100 -0.011 0.000 0.689 135 G HN 0.569 nan 8.290 nan 0.000 0.522 136 G N -0.903 107.963 108.800 0.111 0.000 2.634 136 G HA2 0.557 4.522 3.960 0.007 0.000 0.255 136 G HA3 0.557 4.522 3.960 0.007 0.000 0.255 136 G C 0.099 175.169 174.900 0.284 0.000 1.205 136 G CA -0.480 44.757 45.100 0.229 0.000 0.884 136 G HN 0.659 nan 8.290 nan 0.000 0.549 137 I N 0.507 121.251 120.570 0.291 0.000 2.441 137 I HA 0.293 4.468 4.170 0.007 0.000 0.295 137 I C -0.544 175.705 176.117 0.221 0.000 0.994 137 I CA -0.745 60.710 61.300 0.259 0.000 1.144 137 I CB 1.937 40.010 38.000 0.122 0.000 1.314 137 I HN 0.077 nan 8.210 nan 0.000 0.445 138 I N 4.262 124.961 120.570 0.214 0.000 2.404 138 I HA 0.393 4.567 4.170 0.007 0.000 0.293 138 I C 0.070 176.273 176.117 0.145 0.000 0.992 138 I CA -0.323 61.102 61.300 0.209 0.000 1.149 138 I CB 1.397 39.540 38.000 0.238 0.000 1.315 138 I HN 0.479 nan 8.210 nan 0.000 0.446 139 T N 5.576 120.186 114.554 0.093 0.000 2.893 139 T HA 0.727 5.081 4.350 0.007 0.000 0.293 139 T C -1.216 173.526 174.700 0.071 0.000 1.027 139 T CA -0.357 61.779 62.100 0.059 0.000 0.988 139 T CB 1.597 70.470 68.868 0.007 0.000 1.043 139 T HN 0.276 nan 8.240 nan 0.000 0.461 140 V N 4.696 124.638 119.914 0.048 0.000 2.525 140 V HA 0.558 4.683 4.120 0.007 0.000 0.299 140 V C 0.292 176.312 176.094 -0.124 0.000 1.034 140 V CA -0.815 61.508 62.300 0.039 0.000 0.863 140 V CB 1.867 33.754 31.823 0.107 0.000 0.999 140 V HN 1.108 nan 8.190 nan 0.000 0.423 141 S N 2.846 118.452 115.700 -0.157 0.000 2.707 141 S HA 0.671 5.146 4.470 0.007 0.000 0.276 141 S C 0.225 174.567 174.600 -0.430 0.000 1.179 141 S CA -0.221 57.766 58.200 -0.355 0.000 0.992 141 S CB 1.661 64.708 63.200 -0.255 0.000 1.030 141 S HN 1.103 nan 8.310 nan 0.000 0.554 142 S N -0.416 114.874 115.700 -0.683 0.000 2.112 142 S HA 0.308 4.782 4.470 0.007 0.000 0.151 142 S C -1.212 172.941 174.600 -0.745 0.000 1.723 142 S CA -0.718 56.911 58.200 -0.952 0.000 1.263 142 S CB -0.752 61.581 63.200 -1.446 0.000 1.194 142 S HN 0.699 nan 8.310 nan 0.000 0.419 143 H N 2.116 121.008 119.070 -0.297 0.000 2.970 143 H HA 0.349 4.910 4.556 0.008 0.000 0.226 143 H C -0.542 174.810 175.328 0.039 0.000 1.909 143 H CA -0.419 55.580 56.048 -0.082 0.000 1.388 143 H CB -0.661 29.136 29.762 0.058 0.000 1.773 143 H HN 0.472 nan 8.280 nan 0.000 0.559 144 F N 1.111 121.190 119.950 0.214 0.000 2.518 144 F HA 0.000 4.531 4.527 0.006 0.000 0.359 144 F C 1.130 177.186 175.800 0.427 0.000 1.118 144 F CA -0.476 57.663 58.000 0.232 0.000 1.287 144 F CB 0.302 39.574 39.000 0.452 0.000 1.132 144 F HN 0.359 nan 8.300 nan 0.000 0.587 145 D N 1.008 121.603 120.400 0.325 0.000 2.364 145 D HA -0.116 4.528 4.640 0.007 0.000 0.236 145 D C 0.265 176.793 176.300 0.381 0.000 1.221 145 D CA 0.158 54.340 54.000 0.304 0.000 0.891 145 D CB 0.336 41.200 40.800 0.106 0.000 1.190 145 D HN 0.323 nan 8.370 nan 0.000 0.449 146 N N 1.118 119.845 118.700 0.045 0.000 2.401 146 N HA 0.075 4.819 4.740 0.007 0.000 0.255 146 N C -2.012 173.231 175.510 -0.444 0.000 1.110 146 N CA -1.612 51.072 53.050 -0.611 0.000 0.949 146 N CB 1.305 39.562 38.487 -0.383 0.000 1.110 146 N HN -0.038 nan 8.380 nan 0.000 0.490 147 P HA -0.100 nan 4.420 nan 0.000 0.222 147 P C 0.948 177.953 177.300 -0.490 0.000 1.147 147 P CA 1.176 64.035 63.100 -0.401 0.000 0.790 147 P CB 0.381 31.802 31.700 -0.466 0.000 0.780 148 K N -0.289 119.687 120.400 -0.707 0.000 2.305 148 K HA -0.007 4.317 4.320 0.007 0.000 0.199 148 K C 1.067 177.201 176.600 -0.777 0.000 1.047 148 K CA 1.482 57.076 56.287 -1.155 0.000 0.976 148 K CB 0.026 32.048 32.500 -0.796 0.000 0.765 148 K HN 0.161 nan 8.250 nan 0.000 0.474 149 T N -1.883 112.417 114.554 -0.423 0.000 3.111 149 T HA 0.029 4.383 4.350 0.007 0.000 0.284 149 T C 0.767 175.398 174.700 -0.115 0.000 0.983 149 T CA -0.058 61.904 62.100 -0.231 0.000 0.900 149 T CB 0.196 68.960 68.868 -0.173 0.000 1.132 149 T HN 0.215 nan 8.240 nan 0.000 0.531 150 D N 2.364 122.713 120.400 -0.085 0.000 2.310 150 D HA -0.139 4.505 4.640 0.007 0.000 0.212 150 D C 1.821 178.145 176.300 0.040 0.000 0.965 150 D CA 1.467 55.479 54.000 0.019 0.000 0.879 150 D CB -0.810 40.058 40.800 0.113 0.000 0.921 150 D HN 0.545 nan 8.370 nan 0.000 0.510 151 T N -3.004 111.563 114.554 0.021 0.000 3.072 151 T HA -0.063 4.291 4.350 0.007 0.000 0.266 151 T C 1.404 176.121 174.700 0.028 0.000 1.127 151 T CA 0.470 62.591 62.100 0.036 0.000 1.107 151 T CB -0.069 68.823 68.868 0.039 0.000 0.910 151 T HN 0.008 nan 8.240 nan 0.000 0.513 152 Q N 0.645 120.452 119.800 0.013 0.000 2.280 152 Q HA 0.268 4.612 4.340 0.007 0.000 0.201 152 Q C 0.100 176.114 176.000 0.023 0.000 0.890 152 Q CA 0.032 55.842 55.803 0.011 0.000 0.947 152 Q CB 0.255 28.987 28.738 -0.010 0.000 1.081 152 Q HN 0.607 nan 8.270 nan 0.000 0.502 153 K N 0.165 120.588 120.400 0.040 0.000 2.524 153 K HA 0.110 4.434 4.320 0.007 0.000 0.279 153 K C 0.819 177.457 176.600 0.063 0.000 0.993 153 K CA 0.868 57.190 56.287 0.059 0.000 1.030 153 K CB 0.455 33.005 32.500 0.083 0.000 0.891 153 K HN 0.272 nan 8.250 nan 0.000 0.488 154 G N 1.328 110.173 108.800 0.074 0.000 4.308 154 G HA2 -0.056 3.909 3.960 0.007 0.000 0.198 154 G HA3 -0.056 3.909 3.960 0.007 0.000 0.198 154 G C -0.825 174.133 174.900 0.095 0.000 0.980 154 G CA -0.503 44.642 45.100 0.075 0.000 0.961 154 G HN 0.385 nan 8.290 nan 0.000 0.318 155 V N 2.058 122.025 119.914 0.088 0.000 2.318 155 V HA 0.428 4.552 4.120 0.007 0.000 0.271 155 V C -0.201 175.980 176.094 0.145 0.000 1.030 155 V CA -0.771 61.596 62.300 0.112 0.000 0.844 155 V CB 0.787 32.655 31.823 0.075 0.000 1.015 155 V HN 0.407 nan 8.190 nan 0.000 0.460 156 W N 9.149 130.467 121.300 0.031 0.000 2.257 156 W HA 0.227 4.891 4.660 0.007 0.000 0.337 156 W C -1.089 175.456 176.519 0.043 0.000 1.321 156 W CA -0.853 56.516 57.345 0.040 0.000 1.267 156 W CB 0.901 30.360 29.460 -0.001 0.000 1.187 156 W HN 0.448 nan 8.180 nan 0.000 0.565 157 P HA 0.052 nan 4.420 nan 0.000 0.263 157 P C -0.487 176.527 177.300 -0.477 0.000 1.448 157 P CA -0.013 62.297 63.100 -1.316 0.000 0.983 157 P CB 0.033 30.825 31.700 -1.513 0.000 1.481 158 V N 1.276 121.065 119.914 -0.208 0.000 2.644 158 V HA 0.189 4.313 4.120 0.007 0.000 0.305 158 V C 1.862 177.931 176.094 -0.043 0.000 1.053 158 V CA 1.867 64.113 62.300 -0.090 0.000 1.186 158 V CB -0.395 31.406 31.823 -0.036 0.000 0.895 158 V HN 0.587 nan 8.190 nan 0.000 0.490 159 G N 3.462 112.246 108.800 -0.027 0.000 2.205 159 G HA2 -0.260 3.705 3.960 0.007 0.000 0.261 159 G HA3 -0.260 3.705 3.960 0.007 0.000 0.261 159 G C 0.385 175.338 174.900 0.088 0.000 0.980 159 G CA 0.620 45.726 45.100 0.011 0.000 0.632 159 G HN 1.199 nan 8.290 nan 0.000 0.533 160 T N -2.593 112.038 114.554 0.128 0.000 2.880 160 T HA 0.687 5.041 4.350 0.007 0.000 0.279 160 T C 1.601 176.525 174.700 0.373 0.000 0.990 160 T CA 0.858 63.137 62.100 0.299 0.000 0.938 160 T CB 1.266 70.394 68.868 0.434 0.000 1.206 160 T HN 0.329 nan 8.240 nan 0.000 0.573 161 S N -0.481 115.435 115.700 0.361 0.000 2.400 161 S HA -0.060 4.414 4.470 0.007 0.000 0.232 161 S C 1.398 176.002 174.600 0.008 0.000 1.025 161 S CA 0.945 59.177 58.200 0.053 0.000 0.993 161 S CB -0.418 62.392 63.200 -0.651 0.000 0.808 161 S HN 0.707 nan 8.310 nan 0.000 0.478 162 W N 1.743 123.194 121.300 0.251 0.000 3.256 162 W HA 0.225 4.890 4.660 0.008 0.000 0.269 162 W C 0.375 176.833 176.519 -0.102 0.000 1.310 162 W CA -0.485 56.907 57.345 0.079 0.000 1.673 162 W CB -0.331 29.100 29.460 -0.048 0.000 1.115 162 W HN 0.213 nan 8.180 nan 0.000 0.686 163 D N 1.361 121.826 120.400 0.107 0.000 2.344 163 D HA 0.006 4.650 4.640 0.007 0.000 0.253 163 D C 0.991 177.342 176.300 0.085 0.000 1.255 163 D CA 0.528 54.547 54.000 0.032 0.000 0.894 163 D CB 0.856 41.660 40.800 0.006 0.000 1.067 163 D HN 0.148 nan 8.370 nan 0.000 0.492 164 Q N 1.686 121.510 119.800 0.041 0.000 2.482 164 Q HA 0.004 4.348 4.340 0.007 0.000 0.209 164 Q C 0.283 176.307 176.000 0.040 0.000 0.961 164 Q CA 0.314 56.137 55.803 0.033 0.000 0.945 164 Q CB 0.148 28.890 28.738 0.006 0.000 1.012 164 Q HN 0.451 nan 8.270 nan 0.000 0.515 165 T N 3.996 118.565 114.554 0.025 0.000 2.750 165 T HA 0.004 4.359 4.350 0.007 0.000 0.277 165 T C -2.375 172.344 174.700 0.033 0.000 0.996 165 T CA -0.686 61.415 62.100 0.002 0.000 1.195 165 T CB 0.119 68.957 68.868 -0.050 0.000 0.963 165 T HN 0.043 nan 8.240 nan 0.000 0.516 166 P HA 0.232 nan 4.420 nan 0.000 0.263 166 P C -0.263 177.069 177.300 0.053 0.000 1.195 166 P CA 0.011 63.157 63.100 0.077 0.000 0.762 166 P CB 0.518 32.247 31.700 0.049 0.000 0.799 167 A N 3.076 125.980 122.820 0.140 0.000 2.635 167 A HA 0.167 4.491 4.320 0.007 0.000 0.279 167 A C 1.351 178.998 177.584 0.104 0.000 1.122 167 A CA 0.054 52.083 52.037 -0.014 0.000 0.965 167 A CB -0.307 18.459 19.000 -0.390 0.000 1.221 167 A HN 0.312 nan 8.150 nan 0.000 0.566 168 V N -0.543 119.503 119.914 0.220 0.000 2.273 168 V HA -0.153 3.971 4.120 0.007 0.000 0.242 168 V C 2.466 178.590 176.094 0.051 0.000 1.035 168 V CA 2.161 64.570 62.300 0.182 0.000 1.013 168 V CB -0.741 31.187 31.823 0.175 0.000 0.652 168 V HN 0.308 nan 8.190 nan 0.000 0.452 169 V N 0.573 120.510 119.914 0.038 0.000 2.332 169 V HA -0.269 3.856 4.120 0.007 0.000 0.248 169 V C 2.004 178.089 176.094 -0.014 0.000 1.055 169 V CA 2.263 64.564 62.300 0.001 0.000 1.038 169 V CB -0.663 31.166 31.823 0.010 0.000 0.651 169 V HN 0.565 nan 8.190 nan 0.000 0.450 170 D N -0.812 119.594 120.400 0.011 0.000 2.349 170 D HA 0.012 4.656 4.640 0.007 0.000 0.224 170 D C 2.024 178.333 176.300 0.014 0.000 1.029 170 D CA 0.670 54.693 54.000 0.039 0.000 0.879 170 D CB 0.322 41.213 40.800 0.152 0.000 0.906 170 D HN 0.374 nan 8.370 nan 0.000 0.528 171 S N -0.531 115.143 115.700 -0.044 0.000 2.512 171 S HA 0.202 4.677 4.470 0.007 0.000 0.216 171 S C 0.953 175.430 174.600 -0.205 0.000 1.006 171 S CA -0.335 57.805 58.200 -0.100 0.000 0.915 171 S CB 0.992 64.133 63.200 -0.099 0.000 0.824 171 S HN 0.131 nan 8.310 nan 0.000 0.497 172 L N 2.397 123.482 121.223 -0.230 0.000 2.464 172 L HA 0.264 4.608 4.340 0.007 0.000 0.264 172 L C -2.418 174.223 176.870 -0.381 0.000 1.199 172 L CA -2.199 52.397 54.840 -0.406 0.000 0.818 172 L CB -0.271 41.619 42.059 -0.282 0.000 1.102 172 L HN -0.102 nan 8.230 nan 0.000 0.473 173 P HA 0.012 nan 4.420 nan 0.000 0.262 173 P C 0.627 177.829 177.300 -0.162 0.000 1.182 173 P CA 1.068 64.008 63.100 -0.267 0.000 0.761 173 P CB 0.632 32.210 31.700 -0.203 0.000 0.795 174 G N 1.947 110.674 108.800 -0.122 0.000 2.279 174 G HA2 -0.155 3.809 3.960 0.007 0.000 0.223 174 G HA3 -0.155 3.809 3.960 0.007 0.000 0.223 174 G C 0.618 175.456 174.900 -0.103 0.000 1.015 174 G CA -0.198 44.846 45.100 -0.095 0.000 0.621 174 G HN 0.880 nan 8.290 nan 0.000 0.506 175 G N 0.115 108.844 108.800 -0.119 0.000 2.483 175 G HA2 0.619 4.584 3.960 0.007 0.000 0.248 175 G HA3 0.619 4.584 3.960 0.007 0.000 0.248 175 G C 1.231 176.040 174.900 -0.152 0.000 1.248 175 G CA 0.836 45.872 45.100 -0.107 0.000 0.838 175 G HN 1.342 nan 8.290 nan 0.000 0.566 176 A N 1.176 123.872 122.820 -0.206 0.000 2.019 176 A HA -0.004 4.321 4.320 0.007 0.000 0.219 176 A C 1.407 178.617 177.584 -0.624 0.000 1.164 176 A CA 1.038 52.814 52.037 -0.435 0.000 0.644 176 A CB -0.278 18.370 19.000 -0.587 0.000 0.805 176 A HN 0.716 nan 8.150 nan 0.000 0.449 177 Y N -0.766 119.454 120.300 -0.134 0.000 2.555 177 Y HA 0.129 4.683 4.550 0.007 0.000 0.259 177 Y C 1.865 177.640 175.900 -0.207 0.000 1.179 177 Y CA -0.148 57.849 58.100 -0.171 0.000 1.230 177 Y CB -0.197 38.149 38.460 -0.191 0.000 1.146 177 Y HN 0.421 nan 8.280 nan 0.000 0.526 178 N N 1.720 120.350 118.700 -0.117 0.000 2.094 178 N HA -0.160 4.584 4.740 0.007 0.000 0.191 178 N C -1.112 174.311 175.510 -0.145 0.000 1.023 178 N CA 1.469 54.428 53.050 -0.153 0.000 0.857 178 N CB -0.553 37.831 38.487 -0.171 0.000 1.013 178 N HN 0.203 nan 8.380 nan 0.000 0.426 179 P HA -0.069 nan 4.420 nan 0.000 0.218 179 P C 1.712 178.911 177.300 -0.169 0.000 1.148 179 P CA 0.715 63.748 63.100 -0.111 0.000 0.822 179 P CB 0.065 31.713 31.700 -0.087 0.000 0.784 180 V N -0.437 119.355 119.914 -0.204 0.000 2.307 180 V HA -0.198 3.927 4.120 0.007 0.000 0.245 180 V C 2.372 178.021 176.094 -0.741 0.000 1.045 180 V CA 1.451 63.544 62.300 -0.345 0.000 1.024 180 V CB -1.313 30.372 31.823 -0.229 0.000 0.651 180 V HN 0.052 nan 8.190 nan 0.000 0.449 181 L N 1.200 122.051 121.223 -0.619 0.000 2.042 181 L HA -0.177 4.168 4.340 0.007 0.000 0.210 181 L C 2.177 178.745 176.870 -0.505 0.000 1.076 181 L CA 2.039 56.494 54.840 -0.642 0.000 0.749 181 L CB -1.059 40.833 42.059 -0.278 0.000 0.893 181 L HN 0.310 nan 8.230 nan 0.000 0.432 182 N N 0.241 118.714 118.700 -0.379 0.000 2.149 182 N HA -0.126 4.618 4.740 0.007 0.000 0.188 182 N C 1.817 177.195 175.510 -0.220 0.000 1.019 182 N CA 1.401 54.203 53.050 -0.413 0.000 0.857 182 N CB -0.920 37.423 38.487 -0.239 0.000 0.997 182 N HN 0.557 nan 8.380 nan 0.000 0.426 183 G N -0.151 108.540 108.800 -0.181 0.000 2.422 183 G HA2 -0.222 3.742 3.960 0.007 0.000 0.218 183 G HA3 -0.222 3.742 3.960 0.007 0.000 0.218 183 G C 1.360 176.307 174.900 0.078 0.000 1.146 183 G CA 0.436 45.513 45.100 -0.039 0.000 0.769 183 G HN 0.413 nan 8.290 nan 0.000 0.547 184 Y N 0.362 120.611 120.300 -0.085 0.000 2.145 184 Y HA -0.058 4.496 4.550 0.007 0.000 0.286 184 Y C 2.822 178.698 175.900 -0.041 0.000 1.145 184 Y CA 0.300 58.347 58.100 -0.088 0.000 1.148 184 Y CB -0.288 37.960 38.460 -0.354 0.000 0.981 184 Y HN 0.059 nan 8.280 nan 0.000 0.507 185 L N -0.164 121.074 121.223 0.025 0.000 2.093 185 L HA -0.219 4.125 4.340 0.007 0.000 0.208 185 L C 1.822 178.810 176.870 0.197 0.000 1.085 185 L CA 0.920 55.809 54.840 0.080 0.000 0.755 185 L CB -0.527 41.458 42.059 -0.123 0.000 0.904 185 L HN 0.231 nan 8.230 nan 0.000 0.435 186 D N 0.037 120.555 120.400 0.197 0.000 2.123 186 D HA -0.208 4.436 4.640 0.007 0.000 0.196 186 D C 2.300 178.694 176.300 0.157 0.000 0.992 186 D CA 1.243 55.367 54.000 0.206 0.000 0.833 186 D CB -0.121 40.779 40.800 0.166 0.000 0.954 186 D HN 0.432 nan 8.370 nan 0.000 0.455 187 Q N 0.011 119.908 119.800 0.162 0.000 2.123 187 Q HA -0.050 4.294 4.340 0.007 0.000 0.199 187 Q C 2.389 178.494 176.000 0.174 0.000 0.966 187 Q CA 0.575 56.474 55.803 0.160 0.000 0.845 187 Q CB 0.155 28.987 28.738 0.158 0.000 0.907 187 Q HN 0.136 nan 8.270 nan 0.000 0.439 188 V N 0.951 120.972 119.914 0.179 0.000 2.343 188 V HA -0.275 3.849 4.120 0.007 0.000 0.247 188 V C 2.227 178.417 176.094 0.160 0.000 1.051 188 V CA 1.855 64.248 62.300 0.155 0.000 1.036 188 V CB -0.902 31.003 31.823 0.136 0.000 0.654 188 V HN 0.398 nan 8.190 nan 0.000 0.451 189 A N -0.291 122.589 122.820 0.101 0.000 1.873 189 A HA -0.221 4.103 4.320 0.007 0.000 0.215 189 A C 2.181 179.773 177.584 0.014 0.000 1.186 189 A CA 1.898 53.935 52.037 0.001 0.000 0.616 189 A CB -0.508 18.500 19.000 0.013 0.000 0.823 189 A HN 0.500 nan 8.150 nan 0.000 0.442 190 E N -0.992 119.253 120.200 0.074 0.000 2.077 190 E HA -0.206 4.148 4.350 0.007 0.000 0.193 190 E C 1.613 178.265 176.600 0.086 0.000 0.989 190 E CA 1.410 57.845 56.400 0.058 0.000 0.800 190 E CB -0.411 29.333 29.700 0.074 0.000 0.746 190 E HN 0.736 nan 8.360 nan 0.000 0.452 191 W N 0.678 121.951 121.300 -0.046 0.000 2.355 191 W HA -0.192 4.471 4.660 0.006 0.000 0.309 191 W C 2.208 178.674 176.519 -0.089 0.000 1.206 191 W CA 2.608 59.922 57.345 -0.052 0.000 1.284 191 W CB -0.593 28.856 29.460 -0.018 0.000 1.145 191 W HN 0.114 nan 8.180 nan 0.000 0.502 192 A N 0.604 123.490 122.820 0.111 0.000 1.902 192 A HA -0.246 4.078 4.320 0.007 0.000 0.217 192 A C 1.758 179.157 177.584 -0.309 0.000 1.181 192 A CA 1.987 53.910 52.037 -0.190 0.000 0.623 192 A CB -1.064 17.701 19.000 -0.393 0.000 0.818 192 A HN 0.434 nan 8.150 nan 0.000 0.443 193 N N 0.506 119.073 118.700 -0.221 0.000 2.453 193 N HA -0.057 4.687 4.740 0.007 0.000 0.183 193 N C 0.684 176.077 175.510 -0.195 0.000 1.041 193 N CA 0.827 53.760 53.050 -0.195 0.000 0.900 193 N CB -0.277 38.127 38.487 -0.138 0.000 0.961 193 N HN 0.526 nan 8.380 nan 0.000 0.443 194 N N 0.141 118.704 118.700 -0.229 0.000 2.187 194 N HA 0.042 4.786 4.740 0.007 0.000 0.212 194 N C -0.341 174.972 175.510 -0.329 0.000 1.152 194 N CA -0.149 52.762 53.050 -0.231 0.000 0.872 194 N CB 0.908 39.292 38.487 -0.171 0.000 1.025 194 N HN 0.097 nan 8.380 nan 0.000 0.514 195 L N 2.105 123.055 121.223 -0.455 0.000 2.356 195 L HA 0.224 4.568 4.340 0.007 0.000 0.282 195 L C -0.406 176.215 176.870 -0.416 0.000 1.132 195 L CA 0.271 54.766 54.840 -0.575 0.000 0.923 195 L CB -0.293 41.243 42.059 -0.872 0.000 1.278 195 L HN -0.187 nan 8.230 nan 0.000 0.436 196 K N 2.354 122.560 120.400 -0.323 0.000 2.375 196 K HA 0.422 4.747 4.320 0.007 0.000 0.249 196 K C -0.800 175.678 176.600 -0.203 0.000 0.942 196 K CA -0.929 55.210 56.287 -0.247 0.000 0.806 196 K CB 1.719 34.109 32.500 -0.183 0.000 1.227 196 K HN 0.559 nan 8.250 nan 0.000 0.430 197 D N 0.599 120.906 120.400 -0.155 0.000 2.447 197 D HA -0.078 4.567 4.640 0.007 0.000 0.265 197 D C 0.954 177.222 176.300 -0.054 0.000 1.250 197 D CA -0.212 53.751 54.000 -0.062 0.000 1.046 197 D CB 0.461 41.305 40.800 0.073 0.000 1.095 197 D HN 0.559 nan 8.370 nan 0.000 0.555 198 E N -0.717 119.465 120.200 -0.031 0.000 2.338 198 E HA -0.208 4.146 4.350 0.007 0.000 0.197 198 E C 0.909 177.489 176.600 -0.034 0.000 1.007 198 E CA 0.970 57.348 56.400 -0.037 0.000 0.849 198 E CB -0.360 29.321 29.700 -0.031 0.000 0.774 198 E HN 0.489 nan 8.360 nan 0.000 0.506 199 Q N 0.043 119.827 119.800 -0.028 0.000 2.360 199 Q HA 0.190 4.534 4.340 0.007 0.000 0.202 199 Q C 1.066 177.045 176.000 -0.036 0.000 0.915 199 Q CA 0.700 56.487 55.803 -0.026 0.000 0.943 199 Q CB 0.771 29.500 28.738 -0.016 0.000 1.064 199 Q HN 0.517 nan 8.270 nan 0.000 0.511 200 G N 1.584 110.353 108.800 -0.051 0.000 2.141 200 G HA2 -0.248 3.717 3.960 0.007 0.000 0.242 200 G HA3 -0.248 3.717 3.960 0.007 0.000 0.242 200 G C 0.043 174.899 174.900 -0.075 0.000 0.982 200 G CA -0.204 44.856 45.100 -0.066 0.000 0.662 200 G HN 0.179 nan 8.290 nan 0.000 0.527 201 R N -0.300 120.158 120.500 -0.070 0.000 2.428 201 R HA 0.569 4.913 4.340 0.007 0.000 0.294 201 R C 0.720 176.938 176.300 -0.137 0.000 1.000 201 R CA -0.773 55.282 56.100 -0.075 0.000 0.960 201 R CB 1.088 31.368 30.300 -0.033 0.000 1.076 201 R HN 0.235 nan 8.270 nan 0.000 0.475 202 L N 3.352 124.483 121.223 -0.153 0.000 2.456 202 L HA 0.161 4.505 4.340 0.007 0.000 0.272 202 L C 0.507 177.180 176.870 -0.328 0.000 1.189 202 L CA 0.234 54.939 54.840 -0.225 0.000 0.846 202 L CB 0.284 42.234 42.059 -0.180 0.000 1.111 202 L HN 0.381 nan 8.230 nan 0.000 0.475 203 I N 4.514 124.798 120.570 -0.476 0.000 2.325 203 I HA 0.228 4.402 4.170 0.007 0.000 0.291 203 I C -2.030 173.834 176.117 -0.423 0.000 1.019 203 I CA -1.932 58.898 61.300 -0.784 0.000 1.302 203 I CB 1.170 38.632 38.000 -0.895 0.000 1.401 203 I HN 0.316 nan 8.210 nan 0.000 0.485 204 P HA 0.149 nan 4.420 nan 0.000 0.271 204 P C -0.955 176.396 177.300 0.085 0.000 1.218 204 P CA -0.091 63.019 63.100 0.017 0.000 0.780 204 P CB 0.838 32.660 31.700 0.204 0.000 0.901 205 V N 4.016 124.048 119.914 0.196 0.000 2.760 205 V HA 0.322 4.446 4.120 0.007 0.000 0.309 205 V C 0.078 176.217 176.094 0.075 0.000 1.077 205 V CA -0.565 61.837 62.300 0.169 0.000 0.910 205 V CB 2.031 33.998 31.823 0.240 0.000 1.008 205 V HN 0.365 nan 8.190 nan 0.000 0.424 206 I N 4.974 125.592 120.570 0.080 0.000 2.294 206 I HA 0.226 4.400 4.170 0.007 0.000 0.295 206 I C -0.584 175.502 176.117 -0.052 0.000 1.098 206 I CA 0.099 61.434 61.300 0.057 0.000 1.277 206 I CB 0.100 38.204 38.000 0.174 0.000 1.434 206 I HN 0.479 nan 8.210 nan 0.000 0.498 207 F N 7.578 127.254 119.950 -0.456 0.000 2.391 207 F HA 0.429 4.959 4.527 0.006 0.000 0.359 207 F C 0.380 176.032 175.800 -0.246 0.000 1.122 207 F CA -0.698 56.947 58.000 -0.592 0.000 1.120 207 F CB 0.585 38.792 39.000 -1.323 0.000 1.142 207 F HN 0.353 nan 8.300 nan 0.000 0.483 208 R N 7.126 127.215 120.500 -0.686 0.000 2.295 208 R HA 0.582 4.926 4.340 0.007 0.000 0.324 208 R C -1.747 174.088 176.300 -0.775 0.000 0.968 208 R CA -0.550 55.280 56.100 -0.450 0.000 0.837 208 R CB 0.765 30.921 30.300 -0.239 0.000 1.133 208 R HN 0.820 nan 8.270 nan 0.000 0.450 209 L N 5.457 126.360 121.223 -0.533 0.000 2.329 209 L HA 0.394 4.738 4.340 0.007 0.000 0.279 209 L C -0.526 176.108 176.870 -0.393 0.000 1.014 209 L CA -0.798 53.558 54.840 -0.806 0.000 0.814 209 L CB 1.236 42.675 42.059 -1.034 0.000 1.257 209 L HN 0.800 nan 8.230 nan 0.000 0.424 210 Y N 2.729 122.627 120.300 -0.671 0.000 3.027 210 Y HA -0.254 4.299 4.550 0.006 0.000 0.195 210 Y C 0.766 176.497 175.900 -0.280 0.000 1.381 210 Y CA -0.126 57.274 58.100 -1.168 0.000 1.015 210 Y CB -1.946 35.977 38.460 -0.896 0.000 1.329 210 Y HN 0.647 nan 8.280 nan 0.000 0.462 211 H N 0.129 119.136 119.070 -0.104 0.000 2.603 211 H HA 0.286 4.846 4.556 0.007 0.000 0.370 211 H C 0.760 176.302 175.328 0.356 0.000 1.225 211 H CA -0.173 55.937 56.048 0.103 0.000 1.410 211 H CB 0.678 30.436 29.762 -0.006 0.000 1.495 211 H HN 0.531 nan 8.280 nan 0.000 0.602 212 E N -0.101 120.186 120.200 0.145 0.000 2.586 212 E HA -0.252 4.103 4.350 0.007 0.000 0.259 212 E C 0.567 177.018 176.600 -0.248 0.000 1.107 212 E CA 0.715 57.122 56.400 0.012 0.000 0.754 212 E CB -1.001 28.845 29.700 0.242 0.000 1.335 212 E HN 0.840 nan 8.360 nan 0.000 0.411 213 N N -0.528 118.087 118.700 -0.141 0.000 2.494 213 N HA -0.093 4.651 4.740 0.007 0.000 0.182 213 N C 1.301 176.588 175.510 -0.370 0.000 1.076 213 N CA 1.486 54.416 53.050 -0.201 0.000 0.908 213 N CB -0.168 38.135 38.487 -0.307 0.000 0.967 213 N HN 0.302 nan 8.380 nan 0.000 0.449 214 T N -3.841 110.492 114.554 -0.368 0.000 3.129 214 T HA 0.306 4.660 4.350 0.007 0.000 0.251 214 T C 0.957 175.432 174.700 -0.375 0.000 1.117 214 T CA -0.072 61.837 62.100 -0.319 0.000 1.034 214 T CB 0.003 68.686 68.868 -0.307 0.000 0.968 214 T HN 0.224 nan 8.240 nan 0.000 0.526 215 G N 0.746 109.151 108.800 -0.658 0.000 2.820 215 G HA2 0.495 4.459 3.960 0.007 0.000 0.291 215 G HA3 0.495 4.459 3.960 0.007 0.000 0.291 215 G C 0.223 174.590 174.900 -0.888 0.000 1.323 215 G CA -0.320 44.245 45.100 -0.891 0.000 1.055 215 G HN 0.310 nan 8.290 nan 0.000 0.520 216 S N -1.939 113.348 115.700 -0.689 0.000 2.749 216 S HA 0.057 4.532 4.470 0.007 0.000 0.246 216 S C 0.968 175.368 174.600 -0.332 0.000 1.023 216 S CA -0.148 57.799 58.200 -0.421 0.000 1.012 216 S CB -0.413 62.679 63.200 -0.180 0.000 0.942 216 S HN 0.827 nan 8.310 nan 0.000 0.531 217 W N 0.450 121.506 121.300 -0.407 0.000 2.678 217 W HA 0.533 5.198 4.660 0.008 0.000 0.256 217 W C -0.003 176.134 176.519 -0.635 0.000 1.280 217 W CA -0.850 56.208 57.345 -0.479 0.000 1.345 217 W CB -0.587 28.559 29.460 -0.523 0.000 1.118 217 W HN 0.094 nan 8.180 nan 0.000 0.629 218 F N 1.100 120.605 119.950 -0.741 0.000 2.483 218 F HA 0.217 4.748 4.527 0.007 0.000 0.329 218 F C 1.583 176.798 175.800 -0.976 0.000 1.064 218 F CA -1.650 55.650 58.000 -1.166 0.000 0.986 218 F CB 0.728 38.386 39.000 -2.237 0.000 1.218 218 F HN -0.080 nan 8.300 nan 0.000 0.484 219 W N 0.563 121.547 121.300 -0.526 0.000 2.611 219 W HA -0.100 4.564 4.660 0.007 0.000 0.251 219 W C 0.575 177.042 176.519 -0.086 0.000 1.265 219 W CA 0.167 57.380 57.345 -0.220 0.000 1.295 219 W CB -0.973 28.451 29.460 -0.061 0.000 1.129 219 W HN 0.806 nan 8.180 nan 0.000 0.630 220 W N 1.821 122.951 121.300 -0.283 0.000 3.239 220 W HA 0.673 5.338 4.660 0.008 0.000 0.368 220 W C 0.757 177.222 176.519 -0.090 0.000 1.154 220 W CA -1.032 56.189 57.345 -0.206 0.000 1.860 220 W CB -0.907 28.236 29.460 -0.528 0.000 1.094 220 W HN -0.173 nan 8.180 nan 0.000 0.643 221 G N 1.543 110.181 108.800 -0.270 0.000 2.516 221 G HA2 0.053 4.018 3.960 0.007 0.000 0.276 221 G HA3 0.053 4.018 3.960 0.007 0.000 0.276 221 G C 0.707 175.511 174.900 -0.159 0.000 1.390 221 G CA 0.364 45.286 45.100 -0.297 0.000 1.050 221 G HN 0.237 nan 8.290 nan 0.000 0.519 222 D N -1.227 119.046 120.400 -0.212 0.000 2.323 222 D HA -0.045 4.599 4.640 0.007 0.000 0.209 222 D C 1.587 177.841 176.300 -0.076 0.000 0.973 222 D CA 0.659 54.582 54.000 -0.129 0.000 0.874 222 D CB 0.036 40.751 40.800 -0.141 0.000 0.930 222 D HN 0.434 nan 8.370 nan 0.000 0.521 223 K N -0.566 119.782 120.400 -0.086 0.000 2.426 223 K HA 0.069 4.393 4.320 0.007 0.000 0.193 223 K C 1.208 177.797 176.600 -0.019 0.000 1.028 223 K CA 0.355 56.615 56.287 -0.045 0.000 1.047 223 K CB 0.352 32.825 32.500 -0.046 0.000 0.821 223 K HN 0.034 nan 8.250 nan 0.000 0.513 224 Q N -0.106 119.686 119.800 -0.013 0.000 2.281 224 Q HA 0.081 4.425 4.340 0.007 0.000 0.215 224 Q C -0.487 175.553 176.000 0.066 0.000 0.867 224 Q CA -0.101 55.722 55.803 0.033 0.000 0.940 224 Q CB 1.422 30.191 28.738 0.051 0.000 1.111 224 Q HN 0.138 nan 8.270 nan 0.000 0.513 225 S N -1.732 114.001 115.700 0.056 0.000 2.537 225 S HA 0.495 4.969 4.470 0.007 0.000 0.271 225 S C -0.146 174.490 174.600 0.059 0.000 1.148 225 S CA -0.833 57.414 58.200 0.079 0.000 0.868 225 S CB 1.140 64.428 63.200 0.146 0.000 1.115 225 S HN 0.141 nan 8.310 nan 0.000 0.461 226 T N -0.652 113.934 114.554 0.054 0.000 2.813 226 T HA 0.436 4.791 4.350 0.007 0.000 0.297 226 T C -1.898 172.845 174.700 0.072 0.000 1.036 226 T CA -1.085 61.043 62.100 0.046 0.000 1.044 226 T CB -0.214 68.675 68.868 0.034 0.000 0.993 226 T HN 0.333 nan 8.240 nan 0.000 0.535 227 P HA -0.108 nan 4.420 nan 0.000 0.216 227 P C 1.535 178.893 177.300 0.096 0.000 1.153 227 P CA 1.100 64.249 63.100 0.082 0.000 0.858 227 P CB 0.057 31.789 31.700 0.053 0.000 0.789 228 E N 0.088 120.321 120.200 0.055 0.000 2.077 228 E HA -0.226 4.129 4.350 0.007 0.000 0.193 228 E C 2.056 178.667 176.600 0.019 0.000 0.989 228 E CA 1.623 58.040 56.400 0.028 0.000 0.800 228 E CB -0.799 28.909 29.700 0.014 0.000 0.746 228 E HN 0.238 nan 8.360 nan 0.000 0.452 229 Q N -1.269 118.553 119.800 0.036 0.000 2.084 229 Q HA -0.176 4.169 4.340 0.007 0.000 0.202 229 Q C 1.933 177.945 176.000 0.021 0.000 0.978 229 Q CA 1.626 57.440 55.803 0.020 0.000 0.844 229 Q CB -0.373 28.387 28.738 0.036 0.000 0.898 229 Q HN 0.439 nan 8.270 nan 0.000 0.426 230 Y N 1.592 121.882 120.300 -0.017 0.000 2.145 230 Y HA -0.240 4.313 4.550 0.006 0.000 0.286 230 Y C 1.843 177.726 175.900 -0.028 0.000 1.145 230 Y CA 1.634 59.726 58.100 -0.013 0.000 1.148 230 Y CB 0.087 38.562 38.460 0.025 0.000 0.981 230 Y HN -0.114 nan 8.280 nan 0.000 0.507 231 K N -0.387 120.003 120.400 -0.017 0.000 2.063 231 K HA -0.234 4.091 4.320 0.007 0.000 0.208 231 K C 2.092 178.546 176.600 -0.243 0.000 1.048 231 K CA 1.631 57.821 56.287 -0.162 0.000 0.928 231 K CB -0.188 32.253 32.500 -0.098 0.000 0.713 231 K HN 0.378 nan 8.250 nan 0.000 0.442 232 Q N 0.703 120.398 119.800 -0.175 0.000 2.084 232 Q HA -0.146 4.199 4.340 0.007 0.000 0.202 232 Q C 2.242 178.150 176.000 -0.154 0.000 0.978 232 Q CA 1.033 56.737 55.803 -0.165 0.000 0.844 232 Q CB -0.388 28.285 28.738 -0.109 0.000 0.898 232 Q HN 0.244 nan 8.270 nan 0.000 0.426 233 L N -0.109 120.993 121.223 -0.202 0.000 2.012 233 L HA -0.150 4.194 4.340 0.007 0.000 0.210 233 L C 2.166 178.956 176.870 -0.133 0.000 1.073 233 L CA 1.590 56.303 54.840 -0.212 0.000 0.748 233 L CB -0.684 41.121 42.059 -0.422 0.000 0.891 233 L HN 0.127 nan 8.230 nan 0.000 0.431 234 F N 0.052 119.752 119.950 -0.416 0.000 2.113 234 F HA -0.198 4.333 4.527 0.008 0.000 0.297 234 F C 2.575 178.205 175.800 -0.283 0.000 1.103 234 F CA 1.607 59.469 58.000 -0.231 0.000 1.248 234 F CB -0.100 38.676 39.000 -0.374 0.000 0.999 234 F HN -0.027 nan 8.300 nan 0.000 0.475 235 R N -1.199 119.132 120.500 -0.282 0.000 2.075 235 R HA -0.219 4.125 4.340 0.007 0.000 0.232 235 R C 2.152 178.130 176.300 -0.536 0.000 1.126 235 R CA 1.790 57.331 56.100 -0.930 0.000 0.963 235 R CB -1.074 28.396 30.300 -1.384 0.000 0.858 235 R HN 0.427 nan 8.270 nan 0.000 0.435 236 Y N 1.672 121.775 120.300 -0.328 0.000 2.165 236 Y HA -0.254 4.300 4.550 0.006 0.000 0.286 236 Y C 2.241 178.127 175.900 -0.023 0.000 1.155 236 Y CA 1.737 59.755 58.100 -0.136 0.000 1.164 236 Y CB -0.256 38.144 38.460 -0.100 0.000 0.978 236 Y HN -0.077 nan 8.280 nan 0.000 0.513 237 S N -0.608 115.020 115.700 -0.121 0.000 2.368 237 S HA -0.160 4.314 4.470 0.007 0.000 0.224 237 S C 2.141 176.705 174.600 -0.060 0.000 1.029 237 S CA 1.334 59.472 58.200 -0.103 0.000 0.988 237 S CB -0.694 62.583 63.200 0.128 0.000 0.838 237 S HN 0.333 nan 8.310 nan 0.000 0.462 238 V N 1.966 121.810 119.914 -0.117 0.000 2.295 238 V HA -0.197 3.927 4.120 0.007 0.000 0.246 238 V C 2.511 178.622 176.094 0.028 0.000 1.049 238 V CA 2.037 64.263 62.300 -0.123 0.000 1.024 238 V CB -0.634 31.092 31.823 -0.162 0.000 0.648 238 V HN 0.551 nan 8.190 nan 0.000 0.447 239 E N -0.698 119.555 120.200 0.088 0.000 2.077 239 E HA -0.288 4.066 4.350 0.007 0.000 0.193 239 E C 2.193 178.792 176.600 -0.001 0.000 0.989 239 E CA 1.707 58.183 56.400 0.127 0.000 0.800 239 E CB -0.307 29.485 29.700 0.152 0.000 0.746 239 E HN 0.693 nan 8.360 nan 0.000 0.452 240 Y N 1.010 121.158 120.300 -0.253 0.000 2.128 240 Y HA -0.233 4.321 4.550 0.006 0.000 0.284 240 Y C 2.038 177.872 175.900 -0.109 0.000 1.154 240 Y CA 1.907 59.848 58.100 -0.265 0.000 1.149 240 Y CB -0.113 38.046 38.460 -0.501 0.000 0.976 240 Y HN 0.039 nan 8.280 nan 0.000 0.505 241 L N -0.322 120.990 121.223 0.150 0.000 2.017 241 L HA -0.218 4.126 4.340 0.007 0.000 0.208 241 L C 2.745 179.634 176.870 0.031 0.000 1.073 241 L CA 1.821 56.737 54.840 0.126 0.000 0.745 241 L CB -0.560 41.653 42.059 0.256 0.000 0.894 241 L HN 0.144 nan 8.230 nan 0.000 0.432 242 R N -0.186 120.357 120.500 0.071 0.000 2.062 242 R HA -0.127 4.217 4.340 0.007 0.000 0.229 242 R C 1.674 177.965 176.300 -0.016 0.000 1.128 242 R CA 1.789 57.924 56.100 0.058 0.000 0.960 242 R CB 0.049 30.407 30.300 0.096 0.000 0.855 242 R HN 0.312 nan 8.270 nan 0.000 0.432 243 D N -0.622 119.756 120.400 -0.037 0.000 2.369 243 D HA -0.025 4.619 4.640 0.007 0.000 0.231 243 D C 1.972 178.197 176.300 -0.124 0.000 0.967 243 D CA 0.755 54.719 54.000 -0.059 0.000 0.905 243 D CB -0.051 40.733 40.800 -0.026 0.000 1.044 243 D HN 0.047 nan 8.370 nan 0.000 0.487 244 V N 1.324 121.104 119.914 -0.222 0.000 2.379 244 V HA -0.104 4.020 4.120 0.007 0.000 0.245 244 V C 1.902 177.809 176.094 -0.312 0.000 1.044 244 V CA 1.326 63.420 62.300 -0.343 0.000 1.036 244 V CB -0.172 31.240 31.823 -0.685 0.000 0.664 244 V HN 0.069 nan 8.190 nan 0.000 0.453 245 K N -0.264 119.960 120.400 -0.293 0.000 2.353 245 K HA 0.300 4.624 4.320 0.007 0.000 0.195 245 K C 1.424 177.946 176.600 -0.129 0.000 1.031 245 K CA 0.747 56.919 56.287 -0.192 0.000 1.079 245 K CB 0.363 32.777 32.500 -0.143 0.000 0.857 245 K HN 0.517 nan 8.250 nan 0.000 0.535 246 G N 1.807 110.538 108.800 -0.115 0.000 2.176 246 G HA2 -0.233 3.731 3.960 0.007 0.000 0.252 246 G HA3 -0.233 3.731 3.960 0.007 0.000 0.252 246 G C 0.101 174.934 174.900 -0.111 0.000 1.024 246 G CA 0.202 45.245 45.100 -0.095 0.000 0.755 246 G HN 0.096 nan 8.290 nan 0.000 0.507 247 V N 0.695 120.529 119.914 -0.134 0.000 2.572 247 V HA 0.349 4.473 4.120 0.007 0.000 0.291 247 V C 1.401 177.407 176.094 -0.147 0.000 1.039 247 V CA 0.176 62.337 62.300 -0.231 0.000 1.055 247 V CB 1.332 32.911 31.823 -0.407 0.000 0.969 247 V HN 0.386 nan 8.190 nan 0.000 0.482 248 R N 3.163 123.568 120.500 -0.159 0.000 2.509 248 R HA 0.156 4.500 4.340 0.007 0.000 0.297 248 R C 0.624 176.898 176.300 -0.043 0.000 0.951 248 R CA 0.056 56.115 56.100 -0.067 0.000 1.103 248 R CB 0.227 30.491 30.300 -0.060 0.000 1.283 248 R HN 0.875 nan 8.270 nan 0.000 0.534 249 N N -0.317 118.323 118.700 -0.100 0.000 2.291 249 N HA 0.079 4.823 4.740 0.007 0.000 0.244 249 N C -0.269 175.366 175.510 0.208 0.000 1.216 249 N CA -0.198 52.849 53.050 -0.005 0.000 0.879 249 N CB 0.053 38.489 38.487 -0.085 0.000 1.167 249 N HN -0.010 nan 8.380 nan 0.000 0.515 250 F N 0.943 120.859 119.950 -0.058 0.000 2.443 250 F HA 0.481 5.011 4.527 0.006 0.000 0.335 250 F C 0.328 176.035 175.800 -0.155 0.000 1.104 250 F CA -1.242 56.651 58.000 -0.178 0.000 1.013 250 F CB 1.972 40.690 39.000 -0.470 0.000 1.136 250 F HN -0.300 nan 8.300 nan 0.000 0.470 251 L N 3.134 124.394 121.223 0.061 0.000 2.343 251 L HA 0.374 4.719 4.340 0.007 0.000 0.275 251 L C -1.199 175.622 176.870 -0.082 0.000 1.056 251 L CA -0.934 53.970 54.840 0.106 0.000 0.804 251 L CB 1.251 43.464 42.059 0.256 0.000 1.203 251 L HN 0.495 nan 8.230 nan 0.000 0.440 252 Y N 0.984 121.479 120.300 0.325 0.000 2.335 252 Y HA 0.612 5.166 4.550 0.007 0.000 0.338 252 Y C 0.294 176.410 175.900 0.359 0.000 0.977 252 Y CA -0.625 57.674 58.100 0.332 0.000 1.114 252 Y CB 1.885 40.588 38.460 0.405 0.000 1.182 252 Y HN 0.569 nan 8.280 nan 0.000 0.463 253 A N 3.228 126.298 122.820 0.415 0.000 2.337 253 A HA 0.653 4.977 4.320 0.007 0.000 0.329 253 A C -2.101 175.803 177.584 0.533 0.000 1.146 253 A CA -0.660 51.614 52.037 0.395 0.000 0.800 253 A CB 0.790 19.929 19.000 0.232 0.000 1.220 253 A HN 0.676 nan 8.150 nan 0.000 0.472 254 Y N 1.946 122.474 120.300 0.380 0.000 2.393 254 Y HA 0.581 5.137 4.550 0.009 0.000 0.341 254 Y C -0.104 175.974 175.900 0.296 0.000 0.988 254 Y CA -0.777 57.529 58.100 0.345 0.000 1.078 254 Y CB 2.085 40.691 38.460 0.244 0.000 1.203 254 Y HN 0.828 nan 8.280 nan 0.000 0.453 255 S N 7.803 123.275 115.700 -0.380 0.000 2.423 255 S HA 0.466 4.940 4.470 0.007 0.000 0.213 255 S C -3.383 171.004 174.600 -0.356 0.000 1.131 255 S CA -1.192 56.853 58.200 -0.257 0.000 1.155 255 S CB 1.722 64.924 63.200 0.004 0.000 1.202 255 S HN 0.480 nan 8.310 nan 0.000 0.441 256 P HA 0.319 nan 4.420 nan 0.000 0.289 256 P C -0.551 176.663 177.300 -0.143 0.000 1.299 256 P CA -0.552 62.327 63.100 -0.369 0.000 0.766 256 P CB 0.675 32.112 31.700 -0.437 0.000 1.226 257 N N 0.510 119.086 118.700 -0.207 0.000 2.381 257 N HA 0.052 4.796 4.740 0.007 0.000 0.254 257 N C 0.365 175.713 175.510 -0.270 0.000 1.264 257 N CA -0.155 52.843 53.050 -0.086 0.000 0.942 257 N CB -0.065 38.406 38.487 -0.027 0.000 1.190 257 N HN 0.493 nan 8.380 nan 0.000 0.495 258 N N 0.398 119.052 118.700 -0.077 0.000 2.353 258 N HA -0.057 4.688 4.740 0.007 0.000 0.248 258 N C -0.838 174.328 175.510 -0.574 0.000 1.240 258 N CA 0.493 53.360 53.050 -0.305 0.000 0.862 258 N CB 0.052 38.376 38.487 -0.272 0.000 1.086 258 N HN 0.268 nan 8.380 nan 0.000 0.453 259 F N 0.009 119.772 119.950 -0.313 0.000 2.399 259 F HA 0.297 4.829 4.527 0.009 0.000 0.334 259 F C 0.875 176.460 175.800 -0.358 0.000 1.097 259 F CA -0.850 57.021 58.000 -0.214 0.000 1.076 259 F CB 0.817 39.748 39.000 -0.115 0.000 1.162 259 F HN 0.551 nan 8.300 nan 0.000 0.495 260 W N -0.373 121.019 121.300 0.154 0.000 2.704 260 W HA 0.024 4.689 4.660 0.008 0.000 0.266 260 W C 0.470 177.040 176.519 0.085 0.000 1.266 260 W CA 0.077 57.478 57.345 0.093 0.000 1.377 260 W CB 0.233 29.741 29.460 0.079 0.000 1.082 260 W HN 0.259 nan 8.180 nan 0.000 0.608 261 D N 0.553 121.128 120.400 0.293 0.000 2.485 261 D HA 0.151 4.796 4.640 0.007 0.000 0.221 261 D C -0.593 175.753 176.300 0.077 0.000 1.112 261 D CA -0.166 53.929 54.000 0.159 0.000 0.911 261 D CB 0.675 41.556 40.800 0.136 0.000 1.019 261 D HN -0.292 nan 8.370 nan 0.000 0.516 262 V N 4.622 124.549 119.914 0.023 0.000 2.287 262 V HA 0.259 4.383 4.120 0.007 0.000 0.246 262 V C 0.736 176.763 176.094 -0.112 0.000 1.165 262 V CA -0.133 62.133 62.300 -0.057 0.000 1.088 262 V CB -0.358 31.412 31.823 -0.088 0.000 1.242 262 V HN 0.670 nan 8.190 nan 0.000 0.497 263 T N -0.860 113.586 114.554 -0.180 0.000 2.907 263 T HA 0.422 4.776 4.350 0.007 0.000 0.292 263 T C 0.759 175.323 174.700 -0.227 0.000 1.043 263 T CA -0.585 61.413 62.100 -0.171 0.000 1.003 263 T CB 2.358 71.151 68.868 -0.125 0.000 1.084 263 T HN 0.452 nan 8.240 nan 0.000 0.483 264 E N 1.232 121.329 120.200 -0.171 0.000 2.097 264 E HA -0.199 4.156 4.350 0.007 0.000 0.196 264 E C 2.230 178.755 176.600 -0.126 0.000 1.000 264 E CA 1.599 57.904 56.400 -0.157 0.000 0.804 264 E CB -0.481 29.141 29.700 -0.129 0.000 0.740 264 E HN 0.817 nan 8.360 nan 0.000 0.454 265 A N 0.996 123.749 122.820 -0.112 0.000 1.933 265 A HA -0.216 4.109 4.320 0.007 0.000 0.218 265 A C 1.915 179.425 177.584 -0.124 0.000 1.175 265 A CA 1.649 53.637 52.037 -0.082 0.000 0.628 265 A CB -0.556 18.409 19.000 -0.059 0.000 0.814 265 A HN 0.269 nan 8.150 nan 0.000 0.444 266 N N -1.456 117.099 118.700 -0.243 0.000 2.142 266 N HA -0.145 4.599 4.740 0.007 0.000 0.186 266 N C 1.558 176.721 175.510 -0.577 0.000 1.023 266 N CA 1.547 54.358 53.050 -0.398 0.000 0.852 266 N CB -0.649 37.498 38.487 -0.566 0.000 0.998 266 N HN 0.658 nan 8.380 nan 0.000 0.424 267 Y N 1.426 121.254 120.300 -0.787 0.000 2.207 267 Y HA -0.056 4.498 4.550 0.006 0.000 0.287 267 Y C 2.045 177.912 175.900 -0.055 0.000 1.156 267 Y CA 1.233 59.094 58.100 -0.398 0.000 1.182 267 Y CB -0.130 38.154 38.460 -0.292 0.000 0.979 267 Y HN 0.006 nan 8.280 nan 0.000 0.521 268 L N -0.052 121.224 121.223 0.088 0.000 2.376 268 L HA -0.147 4.197 4.340 0.007 0.000 0.219 268 L C 2.380 179.321 176.870 0.118 0.000 1.133 268 L CA 1.140 56.064 54.840 0.139 0.000 0.816 268 L CB -0.476 41.636 42.059 0.088 0.000 0.933 268 L HN 0.318 nan 8.230 nan 0.000 0.449 269 E N 1.033 121.266 120.200 0.056 0.000 2.058 269 E HA -0.233 4.122 4.350 0.007 0.000 0.194 269 E C 1.740 178.380 176.600 0.067 0.000 0.997 269 E CA 1.365 57.797 56.400 0.054 0.000 0.801 269 E CB 0.181 29.907 29.700 0.043 0.000 0.746 269 E HN 0.422 nan 8.360 nan 0.000 0.450 270 R N -0.735 119.809 120.500 0.073 0.000 2.432 270 R HA 0.057 4.401 4.340 0.007 0.000 0.260 270 R C -0.358 175.939 176.300 -0.005 0.000 0.935 270 R CA -0.426 55.708 56.100 0.058 0.000 1.080 270 R CB 0.288 30.551 30.300 -0.061 0.000 1.155 270 R HN 0.135 nan 8.270 nan 0.000 0.531 271 Y N 2.952 123.128 120.300 -0.206 0.000 2.650 271 Y HA 0.046 4.598 4.550 0.002 0.000 0.331 271 Y C -1.718 173.930 175.900 -0.421 0.000 1.165 271 Y CA -2.465 55.340 58.100 -0.492 0.000 1.473 271 Y CB 0.889 39.276 38.460 -0.123 0.000 1.224 271 Y HN -0.051 nan 8.280 nan 0.000 0.533 272 P HA 0.066 nan 4.420 nan 0.000 0.222 272 P C -0.242 176.671 177.300 -0.644 0.000 1.147 272 P CA 1.800 64.400 63.100 -0.832 0.000 0.790 272 P CB 0.051 31.069 31.700 -1.137 0.000 0.780 273 G N -0.681 107.353 108.800 -1.277 0.000 2.539 273 G HA2 -0.133 3.832 3.960 0.007 0.000 0.686 273 G HA3 -0.133 3.832 3.960 0.007 0.000 0.686 273 G C -0.217 174.481 174.900 -0.336 0.000 1.258 273 G CA -0.346 44.384 45.100 -0.617 0.000 0.846 273 G HN -0.130 nan 8.290 nan 0.000 0.647 274 D N 0.058 120.488 120.400 0.050 0.000 2.218 274 D HA -0.044 4.600 4.640 0.007 0.000 0.204 274 D C 2.112 178.412 176.300 -0.000 0.000 0.976 274 D CA 1.242 55.331 54.000 0.149 0.000 0.853 274 D CB 0.234 41.131 40.800 0.161 0.000 0.939 274 D HN 0.526 nan 8.370 nan 0.000 0.481 275 E N -1.172 118.938 120.200 -0.150 0.000 2.482 275 E HA -0.079 4.275 4.350 0.007 0.000 0.196 275 E C 0.979 177.168 176.600 -0.685 0.000 1.047 275 E CA 0.335 56.461 56.400 -0.457 0.000 0.869 275 E CB -0.001 29.306 29.700 -0.655 0.000 0.836 275 E HN 0.554 nan 8.360 nan 0.000 0.520 276 W N -0.254 121.032 121.300 -0.023 0.000 2.725 276 W HA 0.168 4.836 4.660 0.012 0.000 0.336 276 W C 0.052 176.665 176.519 0.157 0.000 1.012 276 W CA -0.110 57.250 57.345 0.024 0.000 1.566 276 W CB 1.068 30.512 29.460 -0.026 0.000 1.068 276 W HN -0.314 nan 8.180 nan 0.000 0.546 277 V N 1.205 121.301 119.914 0.304 0.000 2.638 277 V HA 0.221 4.345 4.120 0.007 0.000 0.306 277 V C -0.032 176.296 176.094 0.390 0.000 1.052 277 V CA -0.595 61.948 62.300 0.406 0.000 0.885 277 V CB 2.232 34.279 31.823 0.373 0.000 0.999 277 V HN -0.079 nan 8.190 nan 0.000 0.424 278 D N 1.906 122.576 120.400 0.451 0.000 2.324 278 D HA 0.116 4.761 4.640 0.007 0.000 0.212 278 D C 0.203 176.772 176.300 0.448 0.000 0.984 278 D CA 1.055 55.330 54.000 0.459 0.000 0.885 278 D CB 1.394 42.482 40.800 0.479 0.000 0.996 278 D HN 0.322 nan 8.370 nan 0.000 0.505 279 V N 2.421 122.571 119.914 0.393 0.000 2.407 279 V HA 0.281 4.406 4.120 0.007 0.000 0.291 279 V C -0.202 176.078 176.094 0.309 0.000 1.018 279 V CA -0.605 61.867 62.300 0.287 0.000 0.842 279 V CB 2.228 34.202 31.823 0.253 0.000 0.996 279 V HN -0.020 nan 8.190 nan 0.000 0.426 280 L N 5.218 126.585 121.223 0.240 0.000 2.255 280 L HA 0.741 5.085 4.340 0.007 0.000 0.289 280 L C 0.840 177.834 176.870 0.207 0.000 1.046 280 L CA 0.117 55.128 54.840 0.284 0.000 0.816 280 L CB 0.963 43.097 42.059 0.125 0.000 1.197 280 L HN 0.770 nan 8.230 nan 0.000 0.427 281 G N 2.495 111.461 108.800 0.277 0.000 3.013 281 G HA2 0.824 4.788 3.960 0.007 0.000 0.278 281 G HA3 0.824 4.788 3.960 0.007 0.000 0.278 281 G C -1.316 173.808 174.900 0.373 0.000 1.353 281 G CA -0.479 44.733 45.100 0.188 0.000 1.043 281 G HN 0.496 nan 8.290 nan 0.000 0.523 282 F N -1.906 118.077 119.950 0.055 0.000 2.713 282 F HA 0.703 5.234 4.527 0.007 0.000 0.311 282 F C -1.974 173.845 175.800 0.032 0.000 1.141 282 F CA -1.347 56.673 58.000 0.033 0.000 0.939 282 F CB 1.583 40.626 39.000 0.071 0.000 1.325 282 F HN 0.312 nan 8.300 nan 0.000 0.453 283 D N 0.597 121.046 120.400 0.081 0.000 2.350 283 D HA 0.595 5.239 4.640 0.007 0.000 0.245 283 D C -1.099 175.329 176.300 0.213 0.000 1.036 283 D CA -0.149 53.894 54.000 0.072 0.000 0.848 283 D CB 2.128 43.079 40.800 0.252 0.000 1.307 283 D HN 0.807 nan 8.370 nan 0.000 0.469 284 T N 1.225 115.854 114.554 0.126 0.000 3.172 284 T HA 0.476 4.830 4.350 0.007 0.000 0.320 284 T C -1.947 172.840 174.700 0.144 0.000 1.085 284 T CA -0.469 61.798 62.100 0.279 0.000 1.052 284 T CB 0.124 69.157 68.868 0.274 0.000 1.107 284 T HN 0.175 nan 8.240 nan 0.000 0.458 285 Y N 2.180 122.699 120.300 0.365 0.000 2.361 285 Y HA 0.692 5.246 4.550 0.007 0.000 0.337 285 Y C 0.718 176.561 175.900 -0.095 0.000 0.965 285 Y CA -0.366 57.812 58.100 0.130 0.000 1.091 285 Y CB 2.484 40.943 38.460 -0.003 0.000 1.182 285 Y HN 0.901 nan 8.280 nan 0.000 0.450 286 G N 2.695 111.063 108.800 -0.720 0.000 2.816 286 G HA2 0.679 4.644 3.960 0.007 0.000 0.288 286 G HA3 0.679 4.644 3.960 0.007 0.000 0.288 286 G C -3.175 171.275 174.900 -0.750 0.000 1.334 286 G CA -2.228 41.991 45.100 -1.469 0.000 0.978 286 G HN 0.238 nan 8.290 nan 0.000 0.493 287 P HA 0.152 nan 4.420 nan 0.000 0.275 287 P C 0.898 178.093 177.300 -0.175 0.000 1.228 287 P CA -0.345 62.615 63.100 -0.233 0.000 0.786 287 P CB 1.939 33.583 31.700 -0.093 0.000 0.927 288 V N 1.304 121.142 119.914 -0.127 0.000 2.667 288 V HA 0.055 4.180 4.120 0.007 0.000 0.252 288 V C 0.721 176.814 176.094 -0.002 0.000 1.065 288 V CA 1.893 64.142 62.300 -0.084 0.000 1.083 288 V CB -0.666 31.073 31.823 -0.140 0.000 0.692 288 V HN 0.726 nan 8.190 nan 0.000 0.468 289 A N -0.811 122.005 122.820 -0.006 0.000 2.423 289 A HA 0.612 4.936 4.320 0.007 0.000 0.304 289 A C 0.110 177.731 177.584 0.062 0.000 1.104 289 A CA 0.220 52.270 52.037 0.022 0.000 0.757 289 A CB 1.027 20.013 19.000 -0.024 0.000 1.313 289 A HN 0.349 nan 8.150 nan 0.000 0.423 290 D N -0.065 120.384 120.400 0.083 0.000 2.697 290 D HA -0.166 4.479 4.640 0.007 0.000 0.235 290 D C 0.235 176.633 176.300 0.162 0.000 1.167 290 D CA 1.477 55.538 54.000 0.101 0.000 0.656 290 D CB -0.918 39.920 40.800 0.063 0.000 1.025 290 D HN 0.698 nan 8.370 nan 0.000 0.419 291 N N -1.002 117.846 118.700 0.246 0.000 2.238 291 N HA 0.367 5.111 4.740 0.007 0.000 0.222 291 N C 1.486 177.313 175.510 0.527 0.000 1.133 291 N CA 0.206 53.488 53.050 0.388 0.000 0.854 291 N CB 0.193 38.935 38.487 0.425 0.000 1.041 291 N HN 0.199 nan 8.380 nan 0.000 0.510 292 A N 0.850 123.881 122.820 0.353 0.000 1.908 292 A HA -0.229 4.095 4.320 0.007 0.000 0.218 292 A C 1.906 179.678 177.584 0.313 0.000 1.181 292 A CA 1.862 54.080 52.037 0.303 0.000 0.627 292 A CB -0.875 18.225 19.000 0.167 0.000 0.818 292 A HN 0.405 nan 8.150 nan 0.000 0.445 293 D N -1.899 118.678 120.400 0.295 0.000 2.117 293 D HA -0.206 4.438 4.640 0.007 0.000 0.197 293 D C 1.635 178.164 176.300 0.382 0.000 0.987 293 D CA 1.560 55.739 54.000 0.297 0.000 0.829 293 D CB -0.283 40.680 40.800 0.272 0.000 0.961 293 D HN 0.634 nan 8.370 nan 0.000 0.460 294 W N -0.252 121.212 121.300 0.274 0.000 2.363 294 W HA -0.110 4.555 4.660 0.008 0.000 0.296 294 W C 1.687 178.221 176.519 0.026 0.000 1.212 294 W CA 1.172 58.644 57.345 0.213 0.000 1.260 294 W CB -0.562 28.997 29.460 0.165 0.000 1.131 294 W HN -0.038 nan 8.180 nan 0.000 0.530 295 F N 0.520 120.537 119.950 0.112 0.000 2.186 295 F HA -0.115 4.416 4.527 0.007 0.000 0.299 295 F C 2.620 178.290 175.800 -0.216 0.000 1.090 295 F CA 1.913 59.811 58.000 -0.169 0.000 1.307 295 F CB -0.602 38.399 39.000 0.001 0.000 1.019 295 F HN -0.279 nan 8.300 nan 0.000 0.489 296 R N 0.009 120.560 120.500 0.084 0.000 2.096 296 R HA -0.204 4.140 4.340 0.007 0.000 0.235 296 R C 2.112 178.343 176.300 -0.115 0.000 1.127 296 R CA 1.400 57.504 56.100 0.006 0.000 0.968 296 R CB -0.660 29.674 30.300 0.057 0.000 0.861 296 R HN 0.362 nan 8.270 nan 0.000 0.440 297 N N 0.664 119.237 118.700 -0.211 0.000 2.188 297 N HA -0.118 4.627 4.740 0.007 0.000 0.184 297 N C 1.682 176.886 175.510 -0.510 0.000 1.018 297 N CA 0.998 53.803 53.050 -0.409 0.000 0.858 297 N CB 0.239 38.309 38.487 -0.696 0.000 0.989 297 N HN -0.002 nan 8.380 nan 0.000 0.426 298 V N 1.082 120.628 119.914 -0.613 0.000 2.287 298 V HA -0.199 3.925 4.120 0.007 0.000 0.248 298 V C 2.551 178.530 176.094 -0.191 0.000 1.053 298 V CA 1.298 63.322 62.300 -0.460 0.000 1.027 298 V CB -0.498 30.921 31.823 -0.674 0.000 0.646 298 V HN 0.125 nan 8.190 nan 0.000 0.447 299 V N 0.218 120.032 119.914 -0.167 0.000 2.343 299 V HA -0.240 3.885 4.120 0.007 0.000 0.247 299 V C 2.677 178.702 176.094 -0.116 0.000 1.051 299 V CA 1.968 64.216 62.300 -0.087 0.000 1.036 299 V CB -1.126 30.664 31.823 -0.056 0.000 0.654 299 V HN 0.560 nan 8.190 nan 0.000 0.451 300 A N 0.100 122.823 122.820 -0.163 0.000 1.898 300 A HA -0.214 4.111 4.320 0.007 0.000 0.216 300 A C 2.129 179.568 177.584 -0.241 0.000 1.181 300 A CA 1.900 53.835 52.037 -0.171 0.000 0.620 300 A CB -0.639 18.267 19.000 -0.156 0.000 0.819 300 A HN 0.607 nan 8.150 nan 0.000 0.442 301 N N 0.180 118.650 118.700 -0.383 0.000 2.188 301 N HA -0.112 4.632 4.740 0.007 0.000 0.184 301 N C 1.985 177.199 175.510 -0.494 0.000 1.018 301 N CA 1.304 53.969 53.050 -0.640 0.000 0.858 301 N CB -0.271 37.403 38.487 -1.355 0.000 0.989 301 N HN 0.476 nan 8.380 nan 0.000 0.426 302 A N 1.287 124.007 122.820 -0.166 0.000 1.930 302 A HA 0.028 4.352 4.320 0.007 0.000 0.217 302 A C 2.388 179.953 177.584 -0.032 0.000 1.175 302 A CA 1.663 53.760 52.037 0.100 0.000 0.627 302 A CB -0.589 18.506 19.000 0.159 0.000 0.815 302 A HN 0.326 nan 8.150 nan 0.000 0.443 303 A N -0.371 122.398 122.820 -0.084 0.000 1.902 303 A HA -0.020 4.304 4.320 0.007 0.000 0.217 303 A C 2.134 179.644 177.584 -0.125 0.000 1.181 303 A CA 1.716 53.699 52.037 -0.091 0.000 0.623 303 A CB -0.623 18.323 19.000 -0.090 0.000 0.818 303 A HN 0.721 nan 8.150 nan 0.000 0.443 304 L N 0.708 121.828 121.223 -0.172 0.000 1.994 304 L HA -0.141 4.203 4.340 0.007 0.000 0.208 304 L C 2.537 179.254 176.870 -0.256 0.000 1.071 304 L CA 2.673 57.386 54.840 -0.213 0.000 0.745 304 L CB -0.683 41.228 42.059 -0.247 0.000 0.892 304 L HN 0.379 nan 8.230 nan 0.000 0.431 305 V N -2.205 117.550 119.914 -0.264 0.000 2.515 305 V HA -0.105 4.019 4.120 0.007 0.000 0.250 305 V C 2.532 178.524 176.094 -0.171 0.000 1.058 305 V CA 1.388 63.519 62.300 -0.283 0.000 1.064 305 V CB -1.994 29.737 31.823 -0.154 0.000 0.675 305 V HN 0.472 nan 8.190 nan 0.000 0.461 306 A N 0.813 123.566 122.820 -0.113 0.000 1.902 306 A HA -0.128 4.196 4.320 0.007 0.000 0.217 306 A C 2.456 179.985 177.584 -0.093 0.000 1.181 306 A CA 1.867 53.853 52.037 -0.084 0.000 0.623 306 A CB -0.546 18.419 19.000 -0.058 0.000 0.818 306 A HN 0.556 nan 8.150 nan 0.000 0.443 307 R N -1.082 119.353 120.500 -0.108 0.000 2.075 307 R HA -0.029 4.315 4.340 0.007 0.000 0.232 307 R C 2.273 178.507 176.300 -0.110 0.000 1.126 307 R CA 1.631 57.671 56.100 -0.099 0.000 0.963 307 R CB -0.398 29.842 30.300 -0.101 0.000 0.858 307 R HN 0.545 nan 8.270 nan 0.000 0.435 308 M N 0.038 119.542 119.600 -0.160 0.000 2.117 308 M HA -0.124 4.361 4.480 0.007 0.000 0.262 308 M C 2.518 178.748 176.300 -0.118 0.000 1.065 308 M CA 1.720 56.914 55.300 -0.177 0.000 1.114 308 M CB -0.300 32.111 32.600 -0.314 0.000 1.361 308 M HN 0.227 nan 8.290 nan 0.000 0.408 309 A N 0.043 122.801 122.820 -0.103 0.000 1.898 309 A HA -0.195 4.129 4.320 0.007 0.000 0.216 309 A C 1.947 179.522 177.584 -0.016 0.000 1.181 309 A CA 2.017 54.029 52.037 -0.041 0.000 0.620 309 A CB -0.623 18.351 19.000 -0.044 0.000 0.819 309 A HN 0.445 nan 8.150 nan 0.000 0.442 310 E N 0.564 120.743 120.200 -0.034 0.000 2.077 310 E HA -0.081 4.273 4.350 0.007 0.000 0.193 310 E C 1.914 178.511 176.600 -0.006 0.000 0.989 310 E CA 1.719 58.107 56.400 -0.019 0.000 0.800 310 E CB -0.511 29.171 29.700 -0.031 0.000 0.746 310 E HN 0.451 nan 8.360 nan 0.000 0.452 311 A N 0.197 123.005 122.820 -0.019 0.000 2.015 311 A HA -0.053 4.271 4.320 0.007 0.000 0.219 311 A C 1.973 179.565 177.584 0.015 0.000 1.163 311 A CA 1.413 53.444 52.037 -0.009 0.000 0.646 311 A CB -0.216 18.768 19.000 -0.028 0.000 0.806 311 A HN 0.206 nan 8.150 nan 0.000 0.448 312 R N -1.778 118.738 120.500 0.026 0.000 2.437 312 R HA 0.297 4.641 4.340 0.007 0.000 0.257 312 R C 0.907 177.270 176.300 0.105 0.000 0.927 312 R CA 0.455 56.594 56.100 0.064 0.000 1.078 312 R CB 0.344 30.686 30.300 0.071 0.000 1.161 312 R HN 0.571 nan 8.270 nan 0.000 0.529 313 G N 2.062 110.925 108.800 0.105 0.000 2.198 313 G HA2 -0.259 3.705 3.960 0.007 0.000 0.257 313 G HA3 -0.259 3.705 3.960 0.007 0.000 0.257 313 G C -0.247 174.822 174.900 0.281 0.000 1.042 313 G CA 0.250 45.453 45.100 0.171 0.000 0.791 313 G HN 0.045 nan 8.290 nan 0.000 0.502 314 K N -0.518 119.999 120.400 0.194 0.000 2.280 314 K HA 0.716 5.041 4.320 0.007 0.000 0.234 314 K C 0.383 177.015 176.600 0.053 0.000 1.028 314 K CA -1.270 55.151 56.287 0.223 0.000 0.882 314 K CB 1.139 33.758 32.500 0.197 0.000 1.194 314 K HN 0.060 nan 8.250 nan 0.000 0.458 315 I N 3.711 124.291 120.570 0.017 0.000 2.312 315 I HA 0.242 4.416 4.170 0.007 0.000 0.290 315 I C -2.186 173.905 176.117 -0.044 0.000 1.008 315 I CA -2.886 58.357 61.300 -0.095 0.000 1.226 315 I CB 0.774 38.688 38.000 -0.143 0.000 1.371 315 I HN 0.157 nan 8.210 nan 0.000 0.468 316 P HA 0.404 nan 4.420 nan 0.000 0.290 316 P C -0.695 176.508 177.300 -0.161 0.000 1.276 316 P CA -0.210 62.846 63.100 -0.074 0.000 0.808 316 P CB 2.009 33.671 31.700 -0.064 0.000 0.966 317 V N 0.865 120.658 119.914 -0.203 0.000 3.181 317 V HA 0.583 4.708 4.120 0.007 0.000 0.308 317 V C -0.735 175.170 176.094 -0.315 0.000 1.214 317 V CA -1.227 60.811 62.300 -0.436 0.000 1.053 317 V CB 2.046 33.285 31.823 -0.974 0.000 1.069 317 V HN 0.277 nan 8.190 nan 0.000 0.441 318 I N 2.596 122.937 120.570 -0.383 0.000 2.330 318 I HA 0.331 4.505 4.170 0.007 0.000 0.286 318 I C 1.252 177.205 176.117 -0.274 0.000 1.025 318 I CA -0.126 60.885 61.300 -0.481 0.000 1.197 318 I CB 1.920 39.664 38.000 -0.426 0.000 1.358 318 I HN 0.887 nan 8.210 nan 0.000 0.467 319 S N 3.415 118.984 115.700 -0.217 0.000 2.496 319 S HA 0.198 4.672 4.470 0.007 0.000 0.224 319 S C 0.851 175.509 174.600 0.097 0.000 0.996 319 S CA -0.003 58.215 58.200 0.030 0.000 0.927 319 S CB 0.316 63.547 63.200 0.051 0.000 0.774 319 S HN 0.745 nan 8.310 nan 0.000 0.524 320 G N 0.637 109.437 108.800 -0.001 0.000 2.505 320 G HA2 0.590 4.554 3.960 0.007 0.000 0.292 320 G HA3 0.590 4.554 3.960 0.007 0.000 0.292 320 G C -1.567 173.267 174.900 -0.109 0.000 1.332 320 G CA -0.650 44.495 45.100 0.075 0.000 1.286 320 G HN 0.337 nan 8.290 nan 0.000 0.606 321 I N 1.702 122.152 120.570 -0.200 0.000 2.752 321 I HA 0.886 5.060 4.170 0.007 0.000 0.295 321 I C -0.156 175.739 176.117 -0.371 0.000 1.219 321 I CA -0.425 60.670 61.300 -0.342 0.000 1.030 321 I CB 2.356 40.337 38.000 -0.032 0.000 1.259 321 I HN 1.017 nan 8.210 nan 0.000 0.423 322 G N 6.136 114.624 108.800 -0.519 0.000 2.466 322 G HA2 0.358 4.323 3.960 0.007 0.000 0.291 322 G HA3 0.358 4.323 3.960 0.007 0.000 0.291 322 G C -1.433 173.371 174.900 -0.160 0.000 1.460 322 G CA -0.888 44.062 45.100 -0.251 0.000 0.791 322 G HN 0.646 nan 8.290 nan 0.000 0.505 323 I N 1.381 121.744 120.570 -0.345 0.000 2.752 323 I HA 0.122 4.296 4.170 0.007 0.000 0.287 323 I C 1.612 177.797 176.117 0.114 0.000 1.188 323 I CA -0.336 60.782 61.300 -0.303 0.000 1.427 323 I CB 0.626 38.314 38.000 -0.520 0.000 1.365 323 I HN 0.581 nan 8.210 nan 0.000 0.585 324 R N 5.666 126.178 120.500 0.021 0.000 2.585 324 R HA 0.125 4.469 4.340 0.007 0.000 0.275 324 R C 0.854 177.193 176.300 0.066 0.000 1.018 324 R CA 0.187 56.359 56.100 0.121 0.000 1.072 324 R CB 0.288 30.575 30.300 -0.020 0.000 0.953 324 R HN 0.767 nan 8.270 nan 0.000 0.419 325 A N 4.823 127.722 122.820 0.131 0.000 1.917 325 A HA -0.095 4.230 4.320 0.007 0.000 0.219 325 A C -0.525 177.022 177.584 -0.062 0.000 1.182 325 A CA 1.107 53.174 52.037 0.050 0.000 0.633 325 A CB -1.262 17.842 19.000 0.174 0.000 0.819 325 A HN 0.743 nan 8.150 nan 0.000 0.448 326 P HA -0.122 nan 4.420 nan 0.000 0.216 326 P C 0.439 177.679 177.300 -0.101 0.000 1.150 326 P CA 1.496 64.551 63.100 -0.074 0.000 0.837 326 P CB -0.081 31.575 31.700 -0.074 0.000 0.786 327 D N -0.830 119.496 120.400 -0.124 0.000 2.117 327 D HA -0.093 4.552 4.640 0.007 0.000 0.198 327 D C 1.970 178.157 176.300 -0.188 0.000 0.982 327 D CA 0.976 54.888 54.000 -0.147 0.000 0.828 327 D CB -0.792 39.912 40.800 -0.160 0.000 0.967 327 D HN 0.180 nan 8.370 nan 0.000 0.464 328 I N 0.936 121.338 120.570 -0.279 0.000 2.286 328 I HA -0.221 3.953 4.170 0.007 0.000 0.248 328 I C 2.054 178.026 176.117 -0.243 0.000 1.115 328 I CA 1.145 62.217 61.300 -0.380 0.000 1.392 328 I CB -0.162 37.400 38.000 -0.730 0.000 1.065 328 I HN -0.025 nan 8.210 nan 0.000 0.418 329 E N 0.657 120.753 120.200 -0.172 0.000 2.268 329 E HA -0.116 4.239 4.350 0.007 0.000 0.195 329 E C 2.006 178.566 176.600 -0.066 0.000 0.995 329 E CA 0.916 57.266 56.400 -0.084 0.000 0.836 329 E CB -0.073 29.602 29.700 -0.042 0.000 0.763 329 E HN 0.491 nan 8.360 nan 0.000 0.491 330 A N 0.080 122.853 122.820 -0.079 0.000 2.238 330 A HA 0.269 4.594 4.320 0.007 0.000 0.208 330 A C 1.659 179.217 177.584 -0.044 0.000 1.177 330 A CA 0.729 52.731 52.037 -0.059 0.000 0.804 330 A CB -0.272 18.688 19.000 -0.066 0.000 0.823 330 A HN 0.312 nan 8.150 nan 0.000 0.482 331 G N -1.293 107.480 108.800 -0.045 0.000 2.157 331 G HA2 -0.211 3.753 3.960 0.007 0.000 0.248 331 G HA3 -0.211 3.753 3.960 0.007 0.000 0.248 331 G C 0.129 175.050 174.900 0.034 0.000 0.979 331 G CA 0.314 45.415 45.100 0.001 0.000 0.650 331 G HN 0.437 nan 8.290 nan 0.000 0.529 332 L N -0.340 120.860 121.223 -0.037 0.000 2.456 332 L HA 0.759 5.103 4.340 0.007 0.000 0.257 332 L C 0.594 177.451 176.870 -0.022 0.000 1.162 332 L CA -1.107 53.688 54.840 -0.074 0.000 0.808 332 L CB 0.752 42.725 42.059 -0.144 0.000 1.136 332 L HN 0.414 nan 8.230 nan 0.000 0.466 333 Y N -1.513 118.729 120.300 -0.096 0.000 2.581 333 Y HA 0.558 5.113 4.550 0.007 0.000 0.337 333 Y C -1.506 174.377 175.900 -0.028 0.000 1.108 333 Y CA -1.577 56.465 58.100 -0.096 0.000 1.033 333 Y CB 1.347 39.773 38.460 -0.057 0.000 1.318 333 Y HN 0.391 nan 8.280 nan 0.000 0.459 334 D N 2.044 122.532 120.400 0.147 0.000 2.469 334 D HA 0.179 4.824 4.640 0.007 0.000 0.251 334 D C -0.444 176.062 176.300 0.344 0.000 1.173 334 D CA -0.627 53.497 54.000 0.207 0.000 0.882 334 D CB 0.627 41.579 40.800 0.253 0.000 1.129 334 D HN 0.746 nan 8.370 nan 0.000 0.549 335 N N 2.523 121.446 118.700 0.372 0.000 2.434 335 N HA -0.059 4.685 4.740 0.007 0.000 0.196 335 N C 0.484 176.158 175.510 0.273 0.000 1.183 335 N CA 0.333 53.576 53.050 0.321 0.000 0.849 335 N CB 0.289 38.942 38.487 0.278 0.000 0.992 335 N HN 0.334 nan 8.380 nan 0.000 0.460 336 Q N -1.521 118.445 119.800 0.276 0.000 2.171 336 Q HA 0.099 4.443 4.340 0.007 0.000 0.218 336 Q C 0.342 176.500 176.000 0.263 0.000 0.822 336 Q CA -0.332 55.603 55.803 0.219 0.000 0.987 336 Q CB -0.037 28.775 28.738 0.123 0.000 1.144 336 Q HN 0.494 nan 8.270 nan 0.000 0.494 337 W N 0.357 121.770 121.300 0.189 0.000 2.354 337 W HA -0.239 4.426 4.660 0.007 0.000 0.315 337 W C 1.304 177.937 176.519 0.191 0.000 1.206 337 W CA 1.752 59.227 57.345 0.217 0.000 1.290 337 W CB -0.251 29.311 29.460 0.171 0.000 1.152 337 W HN 0.154 nan 8.180 nan 0.000 0.489 338 Y N 0.129 120.723 120.300 0.490 0.000 2.242 338 Y HA -0.170 4.385 4.550 0.007 0.000 0.291 338 Y C 2.597 178.652 175.900 0.259 0.000 1.137 338 Y CA 2.104 60.377 58.100 0.287 0.000 1.181 338 Y CB -0.719 37.871 38.460 0.216 0.000 0.989 338 Y HN -0.132 nan 8.280 nan 0.000 0.527 339 R N 0.209 120.913 120.500 0.340 0.000 2.096 339 R HA -0.142 4.203 4.340 0.007 0.000 0.235 339 R C 2.092 178.409 176.300 0.028 0.000 1.127 339 R CA 1.463 57.679 56.100 0.195 0.000 0.968 339 R CB -0.203 30.179 30.300 0.138 0.000 0.861 339 R HN 0.309 nan 8.270 nan 0.000 0.440 340 K N 0.323 120.634 120.400 -0.149 0.000 2.097 340 K HA -0.137 4.187 4.320 0.007 0.000 0.205 340 K C 1.999 178.355 176.600 -0.407 0.000 1.050 340 K CA 0.883 56.893 56.287 -0.462 0.000 0.938 340 K CB -0.173 31.711 32.500 -1.027 0.000 0.718 340 K HN 0.022 nan 8.250 nan 0.000 0.442 341 L N 1.340 122.429 121.223 -0.224 0.000 1.976 341 L HA -0.145 4.199 4.340 0.007 0.000 0.209 341 L C 2.112 179.060 176.870 0.131 0.000 1.071 341 L CA 1.443 56.302 54.840 0.032 0.000 0.746 341 L CB -0.515 41.480 42.059 -0.107 0.000 0.890 341 L HN 0.072 nan 8.230 nan 0.000 0.432 342 I N -0.987 119.737 120.570 0.258 0.000 2.315 342 I HA -0.219 3.956 4.170 0.007 0.000 0.248 342 I C 2.692 178.858 176.117 0.082 0.000 1.117 342 I CA 1.708 63.145 61.300 0.227 0.000 1.404 342 I CB -0.491 37.634 38.000 0.209 0.000 1.071 342 I HN 0.541 nan 8.210 nan 0.000 0.419 343 S N 0.039 115.757 115.700 0.030 0.000 2.368 343 S HA -0.055 4.419 4.470 0.007 0.000 0.224 343 S C 2.281 176.853 174.600 -0.047 0.000 1.029 343 S CA 1.089 59.272 58.200 -0.028 0.000 0.988 343 S CB -1.229 61.945 63.200 -0.044 0.000 0.838 343 S HN 0.507 nan 8.310 nan 0.000 0.462 344 G N 1.678 110.448 108.800 -0.049 0.000 2.402 344 G HA2 -0.026 3.938 3.960 0.007 0.000 0.216 344 G HA3 -0.026 3.938 3.960 0.007 0.000 0.216 344 G C 1.503 176.393 174.900 -0.018 0.000 1.162 344 G CA 0.903 45.980 45.100 -0.038 0.000 0.777 344 G HN 0.510 nan 8.290 nan 0.000 0.539 345 L N 0.832 122.066 121.223 0.018 0.000 2.017 345 L HA -0.070 4.274 4.340 0.007 0.000 0.208 345 L C 2.961 179.825 176.870 -0.010 0.000 1.073 345 L CA 1.917 56.777 54.840 0.033 0.000 0.745 345 L CB -0.318 41.801 42.059 0.100 0.000 0.894 345 L HN 0.374 nan 8.230 nan 0.000 0.432 346 K N 0.322 120.692 120.400 -0.051 0.000 2.296 346 K HA -0.003 4.321 4.320 0.007 0.000 0.200 346 K C 1.925 178.370 176.600 -0.258 0.000 1.048 346 K CA 1.031 57.174 56.287 -0.239 0.000 0.966 346 K CB -0.148 32.108 32.500 -0.406 0.000 0.754 346 K HN 0.167 nan 8.250 nan 0.000 0.466 347 A N 1.557 124.283 122.820 -0.156 0.000 2.014 347 A HA -0.096 4.229 4.320 0.007 0.000 0.218 347 A C 0.811 178.329 177.584 -0.111 0.000 1.163 347 A CA 0.881 52.839 52.037 -0.133 0.000 0.652 347 A CB -0.302 18.642 19.000 -0.094 0.000 0.808 347 A HN 0.481 nan 8.150 nan 0.000 0.449 348 D N -0.112 120.233 120.400 -0.091 0.000 2.277 348 D HA 0.170 4.815 4.640 0.007 0.000 0.249 348 D C -1.705 174.549 176.300 -0.077 0.000 1.134 348 D CA -1.691 52.266 54.000 -0.072 0.000 0.863 348 D CB 1.483 42.251 40.800 -0.054 0.000 1.143 348 D HN 0.068 nan 8.370 nan 0.000 0.458 349 P HA -0.076 nan 4.420 nan 0.000 0.223 349 P C 0.412 177.679 177.300 -0.056 0.000 1.151 349 P CA 0.799 63.856 63.100 -0.071 0.000 0.787 349 P CB 0.729 32.390 31.700 -0.065 0.000 0.788 350 D N -0.028 120.341 120.400 -0.052 0.000 2.290 350 D HA 0.054 4.699 4.640 0.007 0.000 0.224 350 D C 2.156 178.437 176.300 -0.032 0.000 0.967 350 D CA 0.986 54.958 54.000 -0.048 0.000 0.893 350 D CB -0.686 40.078 40.800 -0.060 0.000 1.037 350 D HN 0.025 nan 8.370 nan 0.000 0.477 351 A N 2.080 124.883 122.820 -0.028 0.000 1.978 351 A HA -0.220 4.104 4.320 0.007 0.000 0.220 351 A C 2.114 179.721 177.584 0.039 0.000 1.170 351 A CA 1.696 53.733 52.037 -0.000 0.000 0.636 351 A CB -0.718 18.280 19.000 -0.004 0.000 0.810 351 A HN 0.314 nan 8.150 nan 0.000 0.448 352 R N 0.089 120.611 120.500 0.037 0.000 2.193 352 R HA -0.085 4.259 4.340 0.007 0.000 0.229 352 R C 0.986 177.406 176.300 0.199 0.000 1.110 352 R CA 1.579 57.760 56.100 0.136 0.000 0.988 352 R CB -0.486 29.806 30.300 -0.013 0.000 0.871 352 R HN 0.577 nan 8.270 nan 0.000 0.458 353 E N 1.846 122.091 120.200 0.074 0.000 2.502 353 E HA 0.050 4.405 4.350 0.007 0.000 0.194 353 E C 0.606 177.202 176.600 -0.007 0.000 1.062 353 E CA -0.027 56.390 56.400 0.028 0.000 0.867 353 E CB -0.077 29.614 29.700 -0.016 0.000 0.888 353 E HN 0.560 nan 8.360 nan 0.000 0.510 354 I N -2.171 118.403 120.570 0.008 0.000 2.813 354 I HA 0.100 4.275 4.170 0.007 0.000 0.287 354 I C 1.200 177.283 176.117 -0.056 0.000 1.196 354 I CA -0.257 61.017 61.300 -0.042 0.000 1.421 354 I CB 1.043 39.022 38.000 -0.036 0.000 1.365 354 I HN -0.212 nan 8.210 nan 0.000 0.591 355 A N 5.557 128.312 122.820 -0.110 0.000 1.930 355 A HA 0.227 4.551 4.320 0.007 0.000 0.215 355 A C 0.610 178.260 177.584 0.109 0.000 1.176 355 A CA 1.019 53.036 52.037 -0.034 0.000 0.632 355 A CB -0.374 18.624 19.000 -0.004 0.000 0.819 355 A HN 0.905 nan 8.150 nan 0.000 0.445 356 F N -2.657 117.299 119.950 0.010 0.000 2.713 356 F HA 0.638 5.170 4.527 0.008 0.000 0.311 356 F C -1.449 174.370 175.800 0.031 0.000 1.141 356 F CA -2.256 55.759 58.000 0.025 0.000 0.939 356 F CB 0.859 39.868 39.000 0.015 0.000 1.325 356 F HN 0.121 nan 8.300 nan 0.000 0.453 357 L N 1.598 123.047 121.223 0.376 0.000 2.381 357 L HA 0.897 5.242 4.340 0.007 0.000 0.268 357 L C -1.767 175.272 176.870 0.283 0.000 0.997 357 L CA -1.029 53.975 54.840 0.272 0.000 0.818 357 L CB 1.966 44.166 42.059 0.235 0.000 1.310 357 L HN 1.010 nan 8.230 nan 0.000 0.416 358 L N 4.024 125.374 121.223 0.211 0.000 2.385 358 L HA 0.900 5.244 4.340 0.007 0.000 0.273 358 L C -0.613 176.329 176.870 0.121 0.000 0.990 358 L CA -0.814 54.071 54.840 0.075 0.000 0.821 358 L CB 2.014 44.136 42.059 0.106 0.000 1.279 358 L HN 0.817 nan 8.230 nan 0.000 0.412 359 V N 1.717 121.700 119.914 0.115 0.000 2.850 359 V HA 0.541 4.666 4.120 0.007 0.000 0.315 359 V C -0.245 176.011 176.094 0.269 0.000 1.064 359 V CA -0.659 61.766 62.300 0.208 0.000 0.979 359 V CB 1.734 33.790 31.823 0.388 0.000 1.039 359 V HN 0.943 nan 8.190 nan 0.000 0.452 360 W N 2.767 123.933 121.300 -0.223 0.000 2.030 360 W HA 0.458 5.122 4.660 0.007 0.000 0.412 360 W C 0.788 177.426 176.519 0.199 0.000 1.715 360 W CA -0.741 56.460 57.345 -0.241 0.000 1.895 360 W CB 1.324 30.295 29.460 -0.816 0.000 1.381 360 W HN 0.922 nan 8.180 nan 0.000 0.717 361 R N 2.221 122.614 120.500 -0.177 0.000 2.694 361 R HA 0.072 4.416 4.340 0.007 0.000 0.268 361 R C -0.831 175.742 176.300 0.455 0.000 1.061 361 R CA -0.054 56.029 56.100 -0.027 0.000 1.133 361 R CB 0.108 30.296 30.300 -0.187 0.000 1.020 361 R HN 0.252 nan 8.270 nan 0.000 0.475 362 N N 1.139 120.057 118.700 0.362 0.000 2.767 362 N HA 0.193 4.938 4.740 0.007 0.000 0.238 362 N C -0.884 174.754 175.510 0.214 0.000 1.083 362 N CA -0.101 53.175 53.050 0.377 0.000 0.964 362 N CB 1.560 40.253 38.487 0.343 0.000 1.252 362 N HN 0.725 nan 8.380 nan 0.000 0.512 363 A N 2.997 125.968 122.820 0.252 0.000 2.524 363 A HA 0.189 4.513 4.320 0.007 0.000 0.250 363 A C -0.892 176.731 177.584 0.065 0.000 1.078 363 A CA -0.773 51.346 52.037 0.137 0.000 0.761 363 A CB 0.311 19.419 19.000 0.179 0.000 1.012 363 A HN 0.418 nan 8.150 nan 0.000 0.500 364 P HA -0.118 nan 4.420 nan 0.000 0.218 364 P C 0.403 177.690 177.300 -0.023 0.000 1.149 364 P CA 1.302 64.397 63.100 -0.009 0.000 0.817 364 P CB 0.344 32.039 31.700 -0.008 0.000 0.785 365 Q N -0.548 119.242 119.800 -0.016 0.000 2.141 365 Q HA 0.321 4.665 4.340 0.007 0.000 0.248 365 Q C 1.096 177.086 176.000 -0.017 0.000 0.834 365 Q CA 0.155 55.944 55.803 -0.024 0.000 1.096 365 Q CB 0.770 29.489 28.738 -0.031 0.000 1.189 365 Q HN 0.202 nan 8.270 nan 0.000 0.471 366 G N 1.039 109.849 108.800 0.017 0.000 2.575 366 G HA2 -0.289 3.676 3.960 0.007 0.000 0.267 366 G HA3 -0.289 3.676 3.960 0.007 0.000 0.267 366 G C -0.071 174.810 174.900 -0.033 0.000 1.264 366 G CA 0.048 45.175 45.100 0.044 0.000 0.935 366 G HN 0.568 nan 8.290 nan 0.000 0.568 367 V N -3.535 116.332 119.914 -0.079 0.000 3.001 367 V HA 0.823 4.947 4.120 0.007 0.000 0.314 367 V C -2.626 173.382 176.094 -0.143 0.000 1.099 367 V CA -2.201 59.990 62.300 -0.182 0.000 0.989 367 V CB 1.979 33.604 31.823 -0.330 0.000 1.040 367 V HN 0.747 nan 8.190 nan 0.000 0.434 368 P HA 0.318 nan 4.420 nan 0.000 0.263 368 P C 0.214 177.440 177.300 -0.123 0.000 1.195 368 P CA 0.874 63.893 63.100 -0.134 0.000 0.762 368 P CB 0.461 32.068 31.700 -0.155 0.000 0.799 373 T N -1.267 113.265 114.554 -0.036 0.000 2.810 373 T HA 0.665 5.019 4.350 0.007 0.000 0.277 373 T C -0.318 174.355 174.700 -0.044 0.000 0.973 373 T CA -0.301 61.778 62.100 -0.035 0.000 0.949 373 T CB 1.565 70.414 68.868 -0.031 0.000 1.075 373 T HN 0.449 nan 8.240 nan 0.000 0.537 374 Q N 0.396 120.173 119.800 -0.039 0.000 2.306 374 Q HA 0.613 4.957 4.340 0.007 0.000 0.265 374 Q C -0.488 175.493 176.000 -0.032 0.000 1.022 374 Q CA -0.829 54.948 55.803 -0.043 0.000 0.853 374 Q CB 2.051 30.766 28.738 -0.039 0.000 1.327 374 Q HN 0.781 nan 8.270 nan 0.000 0.449 375 V N -1.180 118.716 119.914 -0.031 0.000 2.864 375 V HA 0.717 4.841 4.120 0.007 0.000 0.314 375 V C -2.635 173.471 176.094 0.020 0.000 1.073 375 V CA -2.825 59.467 62.300 -0.013 0.000 0.956 375 V CB 1.656 33.463 31.823 -0.026 0.000 1.023 375 V HN 0.528 nan 8.190 nan 0.000 0.435 376 P HA 0.304 nan 4.420 nan 0.000 0.271 376 P C -1.009 176.350 177.300 0.098 0.000 1.216 376 P CA 0.556 63.727 63.100 0.118 0.000 0.776 376 P CB 0.071 31.873 31.700 0.170 0.000 0.881 377 H N 2.246 121.341 119.070 0.043 0.000 2.750 377 H HA 0.444 5.004 4.556 0.007 0.000 0.261 377 H C -1.462 173.888 175.328 0.036 0.000 1.387 377 H CA -0.488 55.509 56.048 -0.086 0.000 1.557 377 H CB -0.117 29.672 29.762 0.044 0.000 1.756 377 H HN 0.391 nan 8.280 nan 0.000 0.580 378 Y N 0.671 120.648 120.300 -0.538 0.000 2.641 378 Y HA 0.313 4.867 4.550 0.007 0.000 0.333 378 Y C -1.159 174.460 175.900 -0.468 0.000 1.174 378 Y CA -1.294 56.691 58.100 -0.191 0.000 1.057 378 Y CB 0.676 39.109 38.460 -0.045 0.000 1.322 378 Y HN 0.342 nan 8.280 nan 0.000 0.457 379 W N 0.647 121.971 121.300 0.041 0.000 2.942 379 W HA 0.340 5.005 4.660 0.008 0.000 0.260 379 W C -0.740 175.784 176.519 0.009 0.000 1.101 379 W CA -0.005 57.298 57.345 -0.069 0.000 1.436 379 W CB 1.210 30.700 29.460 0.049 0.000 0.883 379 W HN 0.285 nan 8.180 nan 0.000 0.646 380 V N 3.388 123.399 119.914 0.161 0.000 2.408 380 V HA 0.152 4.277 4.120 0.007 0.000 0.267 380 V C -2.015 173.982 176.094 -0.161 0.000 1.047 380 V CA -1.382 60.750 62.300 -0.280 0.000 0.937 380 V CB 0.681 32.171 31.823 -0.556 0.000 0.999 380 V HN -0.302 nan 8.190 nan 0.000 0.472 381 P HA 0.157 nan 4.420 nan 0.000 0.264 381 P C -0.366 176.856 177.300 -0.131 0.000 1.193 381 P CA 0.362 63.427 63.100 -0.060 0.000 0.763 381 P CB 0.547 32.215 31.700 -0.054 0.000 0.810 382 A N 3.461 126.227 122.820 -0.089 0.000 2.293 382 A HA 0.319 4.643 4.320 0.007 0.000 0.302 382 A C 0.452 177.983 177.584 -0.090 0.000 1.119 382 A CA -0.465 51.498 52.037 -0.123 0.000 0.823 382 A CB 0.153 19.035 19.000 -0.196 0.000 1.097 382 A HN 0.454 nan 8.150 nan 0.000 0.491 383 N N 1.401 120.058 118.700 -0.073 0.000 2.671 383 N HA 0.169 4.913 4.740 0.007 0.000 0.274 383 N C -0.224 175.250 175.510 -0.060 0.000 1.188 383 N CA 0.040 53.055 53.050 -0.058 0.000 1.065 383 N CB -0.664 37.794 38.487 -0.049 0.000 1.415 383 N HN 0.719 nan 8.380 nan 0.000 0.511 384 R N 1.338 121.798 120.500 -0.067 0.000 2.716 384 R HA 0.432 4.776 4.340 0.007 0.000 0.271 384 R C -2.466 173.795 176.300 -0.065 0.000 1.028 384 R CA -1.192 54.867 56.100 -0.068 0.000 0.883 384 R CB 0.390 30.636 30.300 -0.090 0.000 1.250 384 R HN -0.118 nan 8.270 nan 0.000 0.465 385 P HA -0.272 nan 4.420 nan 0.000 0.216 385 P C 0.901 178.162 177.300 -0.064 0.000 1.154 385 P CA 1.809 64.877 63.100 -0.053 0.000 0.865 385 P CB 0.151 31.824 31.700 -0.045 0.000 0.789 386 E N -0.400 119.756 120.200 -0.073 0.000 2.085 386 E HA -0.232 4.122 4.350 0.007 0.000 0.194 386 E C 1.441 177.978 176.600 -0.104 0.000 0.994 386 E CA 1.690 58.041 56.400 -0.081 0.000 0.801 386 E CB -0.424 29.234 29.700 -0.070 0.000 0.743 386 E HN 0.263 nan 8.360 nan 0.000 0.453 387 N N -0.302 118.347 118.700 -0.085 0.000 2.376 387 N HA 0.043 4.788 4.740 0.007 0.000 0.177 387 N C 1.669 177.136 175.510 -0.072 0.000 1.024 387 N CA 0.635 53.639 53.050 -0.076 0.000 0.893 387 N CB 0.115 38.581 38.487 -0.035 0.000 0.980 387 N HN 0.174 nan 8.380 nan 0.000 0.439 388 I N 1.012 121.544 120.570 -0.063 0.000 2.142 388 I HA -0.270 3.904 4.170 0.007 0.000 0.240 388 I C 1.481 177.562 176.117 -0.060 0.000 1.078 388 I CA 1.341 62.612 61.300 -0.049 0.000 1.343 388 I CB -0.258 37.716 38.000 -0.042 0.000 1.046 388 I HN 0.227 nan 8.210 nan 0.000 0.405 389 N N 0.685 119.339 118.700 -0.076 0.000 2.270 389 N HA -0.172 4.572 4.740 0.007 0.000 0.181 389 N C 1.258 176.697 175.510 -0.119 0.000 1.016 389 N CA 1.289 54.293 53.050 -0.077 0.000 0.870 389 N CB -0.262 38.184 38.487 -0.068 0.000 0.979 389 N HN 0.556 nan 8.380 nan 0.000 0.431 390 N N -0.438 118.128 118.700 -0.223 0.000 2.336 390 N HA 0.065 4.810 4.740 0.007 0.000 0.189 390 N C 0.989 176.330 175.510 -0.282 0.000 1.113 390 N CA 0.433 53.217 53.050 -0.443 0.000 0.858 390 N CB 0.574 38.446 38.487 -1.025 0.000 0.970 390 N HN 0.095 nan 8.380 nan 0.000 0.471 391 G N 0.703 109.435 108.800 -0.113 0.000 2.179 391 G HA2 -0.395 3.569 3.960 0.007 0.000 0.260 391 G HA3 -0.395 3.569 3.960 0.007 0.000 0.260 391 G C 0.995 175.920 174.900 0.042 0.000 0.977 391 G CA 0.881 45.977 45.100 -0.005 0.000 0.641 391 G HN 0.562 nan 8.290 nan 0.000 0.533 392 T N -1.361 113.199 114.554 0.009 0.000 2.942 392 T HA 0.155 4.510 4.350 0.007 0.000 0.265 392 T C 2.316 177.083 174.700 0.113 0.000 1.062 392 T CA 1.613 63.774 62.100 0.101 0.000 1.139 392 T CB -0.062 68.854 68.868 0.080 0.000 0.883 392 T HN 0.767 nan 8.240 nan 0.000 0.468 393 L N 1.773 123.027 121.223 0.053 0.000 2.046 393 L HA 0.028 4.372 4.340 0.007 0.000 0.208 393 L C 2.613 179.534 176.870 0.084 0.000 1.077 393 L CA 2.154 57.028 54.840 0.056 0.000 0.747 393 L CB -0.872 41.191 42.059 0.007 0.000 0.896 393 L HN 0.429 nan 8.230 nan 0.000 0.432 394 E N -0.818 119.421 120.200 0.064 0.000 2.085 394 E HA -0.312 4.042 4.350 0.007 0.000 0.194 394 E C 1.893 178.553 176.600 0.101 0.000 0.994 394 E CA 1.546 57.983 56.400 0.063 0.000 0.801 394 E CB -0.201 29.530 29.700 0.051 0.000 0.743 394 E HN 0.671 nan 8.360 nan 0.000 0.453 395 D N -0.542 119.949 120.400 0.152 0.000 2.092 395 D HA -0.224 4.421 4.640 0.007 0.000 0.193 395 D C 1.710 178.152 176.300 0.235 0.000 0.994 395 D CA 1.348 55.483 54.000 0.225 0.000 0.828 395 D CB -0.339 40.648 40.800 0.312 0.000 0.963 395 D HN 0.261 nan 8.370 nan 0.000 0.450 396 F N 0.863 120.817 119.950 0.006 0.000 2.186 396 F HA -0.054 4.477 4.527 0.007 0.000 0.299 396 F C 2.326 178.105 175.800 -0.036 0.000 1.090 396 F CA 1.297 59.180 58.000 -0.195 0.000 1.307 396 F CB -0.245 38.511 39.000 -0.407 0.000 1.019 396 F HN 0.037 nan 8.300 nan 0.000 0.489 397 Q N -0.383 119.409 119.800 -0.012 0.000 2.167 397 Q HA -0.109 4.235 4.340 0.007 0.000 0.202 397 Q C 2.426 178.403 176.000 -0.038 0.000 0.970 397 Q CA 1.181 56.938 55.803 -0.078 0.000 0.855 397 Q CB -0.368 28.349 28.738 -0.034 0.000 0.911 397 Q HN 0.501 nan 8.270 nan 0.000 0.438 398 A N 0.472 123.302 122.820 0.016 0.000 1.898 398 A HA -0.169 4.156 4.320 0.007 0.000 0.216 398 A C 1.827 179.430 177.584 0.033 0.000 1.181 398 A CA 0.847 52.903 52.037 0.031 0.000 0.620 398 A CB -0.718 18.325 19.000 0.072 0.000 0.819 398 A HN 0.463 nan 8.150 nan 0.000 0.442 399 F N -0.687 119.201 119.950 -0.103 0.000 2.126 399 F HA -0.247 4.284 4.527 0.007 0.000 0.299 399 F C 2.136 177.831 175.800 -0.176 0.000 1.096 399 F CA 2.175 60.116 58.000 -0.098 0.000 1.255 399 F CB -0.461 38.478 39.000 -0.102 0.000 0.997 399 F HN 0.389 nan 8.300 nan 0.000 0.479 400 Y N 0.886 120.962 120.300 -0.373 0.000 2.181 400 Y HA -0.146 4.408 4.550 0.007 0.000 0.288 400 Y C 2.278 177.932 175.900 -0.411 0.000 1.146 400 Y CA 1.640 59.366 58.100 -0.623 0.000 1.164 400 Y CB -0.912 37.005 38.460 -0.906 0.000 0.982 400 Y HN 0.076 nan 8.280 nan 0.000 0.515 401 A N -0.197 122.441 122.820 -0.303 0.000 2.119 401 A HA -0.111 4.213 4.320 0.007 0.000 0.217 401 A C 1.015 178.445 177.584 -0.257 0.000 1.153 401 A CA 0.709 52.579 52.037 -0.279 0.000 0.692 401 A CB -0.794 18.147 19.000 -0.097 0.000 0.799 401 A HN 0.539 nan 8.150 nan 0.000 0.458 402 D N 0.253 120.510 120.400 -0.239 0.000 2.455 402 D HA -0.062 4.582 4.640 0.007 0.000 0.241 402 D C 0.933 177.138 176.300 -0.158 0.000 1.138 402 D CA 0.079 53.978 54.000 -0.167 0.000 0.877 402 D CB 0.538 41.237 40.800 -0.168 0.000 1.187 402 D HN 0.367 nan 8.370 nan 0.000 0.451 403 E N 3.660 123.817 120.200 -0.073 0.000 2.209 403 E HA -0.224 4.130 4.350 0.007 0.000 0.196 403 E C 1.240 177.871 176.600 0.051 0.000 0.993 403 E CA 0.875 57.259 56.400 -0.025 0.000 0.819 403 E CB -0.094 29.616 29.700 0.016 0.000 0.745 403 E HN 0.560 nan 8.360 nan 0.000 0.477 404 F N 1.288 121.165 119.950 -0.121 0.000 2.754 404 F HA 0.054 4.584 4.527 0.006 0.000 0.297 404 F C 0.746 176.486 175.800 -0.099 0.000 1.122 404 F CA 0.632 58.579 58.000 -0.088 0.000 1.400 404 F CB 0.145 39.099 39.000 -0.077 0.000 1.117 404 F HN -0.179 nan 8.300 nan 0.000 0.587 405 T N -0.297 114.180 114.554 -0.128 0.000 2.889 405 T HA 0.699 5.054 4.350 0.007 0.000 0.291 405 T C -0.189 174.485 174.700 -0.043 0.000 0.995 405 T CA -0.448 61.548 62.100 -0.173 0.000 1.092 405 T CB 1.723 70.360 68.868 -0.385 0.000 0.954 405 T HN 0.191 nan 8.240 nan 0.000 0.506 406 A N 2.815 125.660 122.820 0.042 0.000 2.319 406 A HA 0.738 5.062 4.320 0.007 0.000 0.310 406 A C -0.844 176.881 177.584 0.235 0.000 1.152 406 A CA -0.839 51.279 52.037 0.136 0.000 0.783 406 A CB 0.445 19.484 19.000 0.065 0.000 1.184 406 A HN 0.703 nan 8.150 nan 0.000 0.474 407 F N 0.736 120.773 119.950 0.145 0.000 2.452 407 F HA 0.400 4.932 4.527 0.008 0.000 0.353 407 F C 1.766 177.715 175.800 0.248 0.000 1.089 407 F CA -0.742 57.422 58.000 0.275 0.000 1.080 407 F CB 0.731 39.961 39.000 0.383 0.000 1.399 407 F HN 0.612 nan 8.300 nan 0.000 0.492 408 N N 0.455 119.444 118.700 0.481 0.000 2.104 408 N HA -0.148 4.597 4.740 0.007 0.000 0.190 408 N C 1.627 177.317 175.510 0.300 0.000 1.024 408 N CA 1.467 54.744 53.050 0.378 0.000 0.853 408 N CB -0.036 38.743 38.487 0.486 0.000 1.008 408 N HN 0.416 nan 8.380 nan 0.000 0.424 409 R N -0.002 120.688 120.500 0.315 0.000 2.280 409 R HA 0.015 4.359 4.340 0.007 0.000 0.207 409 R C 0.549 176.951 176.300 0.169 0.000 1.043 409 R CA 0.698 56.932 56.100 0.224 0.000 1.006 409 R CB 0.090 30.519 30.300 0.215 0.000 0.885 409 R HN 0.314 nan 8.270 nan 0.000 0.467 410 D N 0.968 121.480 120.400 0.188 0.000 2.347 410 D HA 0.000 4.645 4.640 0.007 0.000 0.213 410 D C 0.885 177.267 176.300 0.137 0.000 0.985 410 D CA 0.560 54.642 54.000 0.136 0.000 0.879 410 D CB 0.239 41.116 40.800 0.129 0.000 0.919 410 D HN 0.332 nan 8.370 nan 0.000 0.526 411 I N -1.370 119.288 120.570 0.146 0.000 2.412 411 I HA 0.519 4.693 4.170 0.007 0.000 0.296 411 I C -0.527 175.601 176.117 0.019 0.000 0.987 411 I CA -0.680 60.702 61.300 0.136 0.000 1.180 411 I CB 1.899 39.974 38.000 0.125 0.000 1.340 411 I HN -0.333 nan 8.210 nan 0.000 0.455 412 E N 3.566 123.772 120.200 0.010 0.000 2.429 412 E HA 0.329 4.683 4.350 0.007 0.000 0.276 412 E C -1.368 175.190 176.600 -0.071 0.000 0.953 412 E CA -0.944 55.434 56.400 -0.036 0.000 0.787 412 E CB 1.814 31.531 29.700 0.029 0.000 1.307 412 E HN 0.649 nan 8.360 nan 0.000 0.458 413 Q N -0.068 119.686 119.800 -0.077 0.000 2.452 413 Q HA -0.196 4.149 4.340 0.007 0.000 0.318 413 Q C 0.525 176.444 176.000 -0.134 0.000 1.386 413 Q CA 0.099 55.877 55.803 -0.041 0.000 0.872 413 Q CB -1.657 27.107 28.738 0.044 0.000 1.151 413 Q HN 0.381 nan 8.270 nan 0.000 0.417 414 V N -1.572 118.093 119.914 -0.416 0.000 2.446 414 V HA -0.148 3.976 4.120 0.007 0.000 0.244 414 V C 1.146 176.922 176.094 -0.530 0.000 1.039 414 V CA 1.922 63.711 62.300 -0.851 0.000 1.045 414 V CB -0.162 30.829 31.823 -1.388 0.000 0.681 414 V HN 0.522 nan 8.190 nan 0.000 0.459 415 Y N -0.915 119.350 120.300 -0.058 0.000 2.445 415 Y HA 0.274 4.829 4.550 0.007 0.000 0.247 415 Y C 1.811 177.740 175.900 0.048 0.000 1.129 415 Y CA -0.067 58.051 58.100 0.030 0.000 1.251 415 Y CB 0.575 39.057 38.460 0.037 0.000 1.176 415 Y HN 0.217 nan 8.280 nan 0.000 0.522 416 Q N 0.547 120.431 119.800 0.140 0.000 2.186 416 Q HA 0.218 4.562 4.340 0.007 0.000 0.241 416 Q C -0.290 175.763 176.000 0.088 0.000 0.849 416 Q CA -0.198 55.668 55.803 0.106 0.000 1.053 416 Q CB 0.595 29.377 28.738 0.074 0.000 1.146 416 Q HN 0.259 nan 8.270 nan 0.000 0.475 417 R N 2.604 123.164 120.500 0.100 0.000 2.340 417 R HA 0.211 4.555 4.340 0.007 0.000 0.300 417 R C -2.279 174.077 176.300 0.094 0.000 1.069 417 R CA -1.586 54.572 56.100 0.097 0.000 0.984 417 R CB 0.118 30.490 30.300 0.120 0.000 1.003 417 R HN 0.010 nan 8.270 nan 0.000 0.459 418 P HA 0.020 nan 4.420 nan 0.000 0.271 418 P C -0.657 176.688 177.300 0.075 0.000 1.216 418 P CA -0.118 63.023 63.100 0.068 0.000 0.771 418 P CB 1.219 32.951 31.700 0.053 0.000 0.864 419 T N 0.443 115.041 114.554 0.073 0.000 2.906 419 T HA 0.731 5.086 4.350 0.007 0.000 0.295 419 T C -0.425 174.307 174.700 0.053 0.000 1.075 419 T CA -0.893 61.251 62.100 0.073 0.000 1.005 419 T CB 1.120 70.042 68.868 0.091 0.000 1.136 419 T HN 0.193 nan 8.240 nan 0.000 0.498 420 L N 1.696 122.947 121.223 0.047 0.000 2.341 420 L HA 0.777 5.121 4.340 0.007 0.000 0.267 420 L C -0.436 176.447 176.870 0.023 0.000 1.009 420 L CA -1.463 53.396 54.840 0.032 0.000 0.819 420 L CB 1.923 44.000 42.059 0.030 0.000 1.323 420 L HN 0.807 nan 8.230 nan 0.000 0.425 421 I N -1.058 119.519 120.570 0.011 0.000 2.785 421 I HA 0.685 4.859 4.170 0.007 0.000 0.302 421 I C -0.322 175.794 176.117 -0.002 0.000 1.069 421 I CA -0.934 60.364 61.300 -0.002 0.000 1.045 421 I CB 1.962 39.954 38.000 -0.013 0.000 1.236 421 I HN 0.171 nan 8.210 nan 0.000 0.429 422 V N 0.000 119.910 119.914 -0.007 0.000 2.409 422 V HA 0.000 4.124 4.120 0.007 0.000 0.244 422 V CA 0.000 62.297 62.300 -0.006 0.000 1.235 422 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 422 V HN 0.000 nan 8.190 nan 0.000 0.556