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 2xl3_1_A DATA FIRST_RESID 32 DATA SEQUENCE KPNYALKFTL AGHTKAVSSV KFSPNGEWLA SSSADKLIKI WGAYDGKFEK DATA SEQUENCE TISGHKLGIS DVAWSSDSNL LVSASDDKTL KIWDVSSGKC LKTLKGHSNY DATA SEQUENCE VFCCNFNPQS NLIVSGSFDE SVRIWDVKTG KCLKTLPAHS DPVSAVHFNR DATA SEQUENCE DGSLIVSSSY DGLCRIWDTA SGQCLKTLID DDNPPVSFVK FSPNGKYILA DATA SEQUENCE ATLDNTLKLW DYSKGKCLKT YTGHKNEKYC IFANFSVTGG KWIVSGSEDN DATA SEQUENCE LVYIWNLQTK EIVQKLQGHT DVVISTACHP TENIIASAAL ENDKTIKLWK DATA SEQUENCE SDC 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 32 K HA 0.000 nan 4.320 nan 0.000 0.191 32 K C 0.000 176.497 176.600 -0.172 0.000 0.988 32 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 32 K CB 0.000 32.459 32.500 -0.069 0.000 1.064 33 P HA 0.249 nan 4.420 nan 0.000 0.278 33 P C -0.591 176.535 177.300 -0.290 0.000 1.258 33 P CA -0.531 62.305 63.100 -0.440 0.000 0.811 33 P CB 0.470 31.749 31.700 -0.703 0.000 1.063 34 N N -0.427 118.099 118.700 -0.289 0.000 2.365 34 N HA 0.025 4.632 4.740 -0.221 0.000 0.257 34 N C -0.649 174.767 175.510 -0.157 0.000 1.287 34 N CA -0.380 52.557 53.050 -0.189 0.000 0.882 34 N CB -0.527 37.871 38.487 -0.147 0.000 1.250 34 N HN 0.240 nan 8.380 nan 0.000 0.507 35 Y N 2.084 122.312 120.300 -0.119 0.000 2.969 35 Y HA 0.094 4.506 4.550 -0.231 0.000 0.339 35 Y C 1.041 176.976 175.900 0.058 0.000 1.272 35 Y CA 0.653 58.733 58.100 -0.034 0.000 1.577 35 Y CB 0.277 38.668 38.460 -0.115 0.000 1.234 35 Y HN 0.336 nan 8.280 nan 0.000 0.590 36 A N 3.979 126.973 122.820 0.291 0.000 2.486 36 A HA 0.552 4.739 4.320 -0.221 0.000 0.300 36 A C -1.476 176.231 177.584 0.206 0.000 1.048 36 A CA -0.987 51.197 52.037 0.245 0.000 0.696 36 A CB 1.076 20.116 19.000 0.066 0.000 1.278 36 A HN 0.605 nan 8.150 nan 0.000 0.405 37 L N 1.692 122.965 121.223 0.083 0.000 2.559 37 L HA 0.207 4.414 4.340 -0.221 0.000 0.274 37 L C 0.762 177.418 176.870 -0.356 0.000 1.205 37 L CA 1.016 55.630 54.840 -0.377 0.000 0.907 37 L CB 0.046 41.804 42.059 -0.502 0.000 1.153 37 L HN 0.746 nan 8.230 nan 0.000 0.490 38 K N 4.519 124.635 120.400 -0.472 0.000 2.403 38 K HA 0.291 4.479 4.320 -0.221 0.000 0.199 38 K C -0.590 175.364 176.600 -1.075 0.000 1.199 38 K CA 0.597 56.446 56.287 -0.730 0.000 0.924 38 K CB 0.506 32.585 32.500 -0.702 0.000 1.137 38 K HN 0.418 nan 8.250 nan 0.000 0.510 39 F N 0.323 120.129 119.950 -0.239 0.000 2.608 39 F HA 0.336 4.727 4.527 -0.226 0.000 0.309 39 F C -0.292 175.331 175.800 -0.296 0.000 1.103 39 F CA -0.807 57.070 58.000 -0.206 0.000 0.954 39 F CB 2.087 41.014 39.000 -0.121 0.000 1.267 39 F HN -0.385 nan 8.300 nan 0.000 0.444 40 T N 3.953 118.483 114.554 -0.041 0.000 2.829 40 T HA 0.704 4.921 4.350 -0.221 0.000 0.280 40 T C -1.136 173.499 174.700 -0.109 0.000 0.999 40 T CA -0.508 61.510 62.100 -0.138 0.000 0.983 40 T CB 1.170 69.942 68.868 -0.160 0.000 0.968 40 T HN 0.178 nan 8.240 nan 0.000 0.446 41 L N 3.065 124.157 121.223 -0.220 0.000 2.316 41 L HA 0.710 4.917 4.340 -0.221 0.000 0.280 41 L C 0.296 177.026 176.870 -0.233 0.000 1.006 41 L CA -0.762 53.868 54.840 -0.351 0.000 0.836 41 L CB 0.810 42.275 42.059 -0.991 0.000 1.221 41 L HN 0.794 nan 8.230 nan 0.000 0.418 42 A N 1.392 124.198 122.820 -0.024 0.000 2.295 42 A HA 0.916 5.103 4.320 -0.221 0.000 0.318 42 A C 0.779 178.468 177.584 0.176 0.000 1.134 42 A CA 0.524 52.592 52.037 0.051 0.000 0.827 42 A CB 1.244 20.258 19.000 0.024 0.000 1.136 42 A HN 0.878 nan 8.150 nan 0.000 0.493 43 G N -0.152 108.720 108.800 0.120 0.000 4.426 43 G HA2 0.058 3.885 3.960 -0.221 0.000 0.182 43 G HA3 0.058 3.885 3.960 -0.221 0.000 0.182 43 G C 0.007 174.877 174.900 -0.050 0.000 1.373 43 G CA -0.365 44.746 45.100 0.019 0.000 0.879 43 G HN 0.778 nan 8.290 nan 0.000 0.294 44 H N 1.967 121.120 119.070 0.139 0.000 2.972 44 H HA 0.225 4.647 4.556 -0.223 0.000 0.343 44 H C 1.429 176.776 175.328 0.032 0.000 1.054 44 H CA 1.409 57.502 56.048 0.074 0.000 1.412 44 H CB 1.285 31.096 29.762 0.081 0.000 1.385 44 H HN 0.436 nan 8.280 nan 0.000 0.600 45 T N 0.045 114.681 114.554 0.136 0.000 3.069 45 T HA 0.251 4.468 4.350 -0.221 0.000 0.252 45 T C 0.661 175.395 174.700 0.058 0.000 1.053 45 T CA -0.100 62.041 62.100 0.068 0.000 0.964 45 T CB 0.939 69.827 68.868 0.033 0.000 1.005 45 T HN 0.348 nan 8.240 nan 0.000 0.532 46 K N 0.154 120.597 120.400 0.072 0.000 2.469 46 K HA 0.735 4.922 4.320 -0.221 0.000 0.268 46 K C -0.745 175.856 176.600 0.002 0.000 1.027 46 K CA -1.095 55.208 56.287 0.027 0.000 0.893 46 K CB 2.119 34.626 32.500 0.012 0.000 1.460 46 K HN 0.130 nan 8.250 nan 0.000 0.449 47 A N 0.955 123.756 122.820 -0.032 0.000 2.587 47 A HA 0.125 4.312 4.320 -0.221 0.000 0.233 47 A C -0.021 177.490 177.584 -0.121 0.000 1.049 47 A CA 0.051 52.047 52.037 -0.067 0.000 0.754 47 A CB -0.172 18.781 19.000 -0.080 0.000 0.977 47 A HN 0.321 nan 8.150 nan 0.000 0.509 48 V N 2.687 122.515 119.914 -0.143 0.000 2.607 48 V HA 0.358 4.345 4.120 -0.221 0.000 0.289 48 V C 1.360 177.348 176.094 -0.177 0.000 1.053 48 V CA 0.536 62.697 62.300 -0.232 0.000 0.996 48 V CB 1.390 33.100 31.823 -0.189 0.000 0.995 48 V HN 1.235 nan 8.190 nan 0.000 0.476 49 S N 1.192 116.781 115.700 -0.184 0.000 2.527 49 S HA 0.241 4.578 4.470 -0.221 0.000 0.227 49 S C 0.625 175.186 174.600 -0.064 0.000 1.059 49 S CA 0.395 58.530 58.200 -0.109 0.000 0.919 49 S CB 0.537 63.664 63.200 -0.121 0.000 0.805 49 S HN 0.813 nan 8.310 nan 0.000 0.500 50 S N 0.405 116.009 115.700 -0.160 0.000 2.548 50 S HA 0.565 4.902 4.470 -0.221 0.000 0.278 50 S C -1.232 173.201 174.600 -0.279 0.000 1.150 50 S CA -0.337 57.678 58.200 -0.308 0.000 0.907 50 S CB 1.326 64.342 63.200 -0.307 0.000 1.108 50 S HN 1.017 nan 8.310 nan 0.000 0.459 51 V N 1.816 121.527 119.914 -0.339 0.000 2.815 51 V HA 0.909 4.896 4.120 -0.221 0.000 0.314 51 V C -1.197 174.767 176.094 -0.218 0.000 1.064 51 V CA -0.803 61.363 62.300 -0.223 0.000 0.952 51 V CB 1.951 33.651 31.823 -0.206 0.000 1.020 51 V HN 0.804 nan 8.190 nan 0.000 0.439 52 K N 2.306 122.663 120.400 -0.071 0.000 2.543 52 K HA 0.493 4.680 4.320 -0.221 0.000 0.255 52 K C -1.685 175.032 176.600 0.195 0.000 0.934 52 K CA -0.249 56.100 56.287 0.103 0.000 0.810 52 K CB 2.309 34.979 32.500 0.284 0.000 1.315 52 K HN 0.664 nan 8.250 nan 0.000 0.433 53 F N 1.965 122.026 119.950 0.185 0.000 2.467 53 F HA 0.068 4.479 4.527 -0.193 0.000 0.362 53 F C 1.522 177.098 175.800 -0.373 0.000 1.090 53 F CA 0.131 58.135 58.000 0.006 0.000 1.202 53 F CB 0.749 39.716 39.000 -0.054 0.000 1.113 53 F HN 0.446 nan 8.300 nan 0.000 0.541 54 S N 3.806 119.014 115.700 -0.819 0.000 2.559 54 S HA 0.019 4.356 4.470 -0.221 0.000 0.282 54 S C -1.897 172.330 174.600 -0.623 0.000 1.336 54 S CA -0.999 56.194 58.200 -1.677 0.000 1.037 54 S CB 0.630 62.783 63.200 -1.746 0.000 0.853 54 S HN 0.422 nan 8.310 nan 0.000 0.523 55 P HA -0.092 nan 4.420 nan 0.000 0.220 55 P C 0.855 178.041 177.300 -0.190 0.000 1.148 55 P CA 1.242 64.231 63.100 -0.185 0.000 0.803 55 P CB -0.238 31.416 31.700 -0.076 0.000 0.782 56 N N -1.140 117.434 118.700 -0.210 0.000 2.398 56 N HA 0.071 4.678 4.740 -0.221 0.000 0.188 56 N C 1.108 176.517 175.510 -0.168 0.000 1.122 56 N CA 0.751 53.714 53.050 -0.146 0.000 0.866 56 N CB -1.280 37.155 38.487 -0.087 0.000 0.970 56 N HN 0.080 nan 8.380 nan 0.000 0.462 57 G N -0.075 108.562 108.800 -0.271 0.000 2.246 57 G HA2 -0.273 3.554 3.960 -0.221 0.000 0.273 57 G HA3 -0.273 3.554 3.960 -0.221 0.000 0.273 57 G C 0.498 175.303 174.900 -0.159 0.000 1.055 57 G CA 0.524 45.493 45.100 -0.219 0.000 0.851 57 G HN 0.441 nan 8.290 nan 0.000 0.500 58 E N -1.812 118.145 120.200 -0.405 0.000 2.290 58 E HA 0.126 4.344 4.350 -0.221 0.000 0.199 58 E C 0.744 176.770 176.600 -0.958 0.000 0.912 58 E CA 0.545 56.461 56.400 -0.807 0.000 0.924 58 E CB 0.404 29.407 29.700 -1.162 0.000 0.901 58 E HN 0.696 nan 8.360 nan 0.000 0.487 59 W N 0.791 122.034 121.300 -0.095 0.000 2.719 59 W HA 0.518 5.051 4.660 -0.211 0.000 0.352 59 W C -0.499 176.077 176.519 0.094 0.000 1.085 59 W CA -0.971 56.387 57.345 0.022 0.000 1.187 59 W CB 0.863 30.381 29.460 0.097 0.000 1.417 59 W HN -0.159 nan 8.180 nan 0.000 0.557 60 L N 2.438 123.927 121.223 0.442 0.000 2.334 60 L HA 0.871 5.078 4.340 -0.221 0.000 0.276 60 L C -0.449 176.729 176.870 0.514 0.000 1.014 60 L CA -0.788 54.212 54.840 0.267 0.000 0.815 60 L CB 1.250 43.297 42.059 -0.021 0.000 1.268 60 L HN 0.532 nan 8.230 nan 0.000 0.428 61 A N 2.849 125.944 122.820 0.459 0.000 2.350 61 A HA 0.875 5.062 4.320 -0.221 0.000 0.324 61 A C -0.834 176.850 177.584 0.167 0.000 1.118 61 A CA -0.077 52.125 52.037 0.275 0.000 0.783 61 A CB 1.262 20.248 19.000 -0.025 0.000 1.236 61 A HN 0.853 nan 8.150 nan 0.000 0.457 62 S N 0.710 116.530 115.700 0.200 0.000 2.549 62 S HA 0.848 5.186 4.470 -0.221 0.000 0.280 62 S C -0.470 174.189 174.600 0.098 0.000 1.109 62 S CA -0.044 58.264 58.200 0.180 0.000 0.905 62 S CB 1.550 65.014 63.200 0.439 0.000 1.081 62 S HN 1.812 nan 8.310 nan 0.000 0.477 63 S N 0.715 116.372 115.700 -0.071 0.000 2.568 63 S HA 0.884 5.222 4.470 -0.221 0.000 0.293 63 S C -0.563 173.852 174.600 -0.308 0.000 1.089 63 S CA -0.672 57.450 58.200 -0.130 0.000 0.945 63 S CB 1.639 64.777 63.200 -0.103 0.000 1.077 63 S HN 1.243 nan 8.310 nan 0.000 0.485 64 S N -0.009 115.526 115.700 -0.275 0.000 2.588 64 S HA 0.675 5.012 4.470 -0.221 0.000 0.275 64 S C 0.864 175.381 174.600 -0.138 0.000 1.130 64 S CA -0.205 57.807 58.200 -0.314 0.000 0.855 64 S CB 1.195 64.117 63.200 -0.464 0.000 1.116 64 S HN 1.507 nan 8.310 nan 0.000 0.472 65 A N 1.550 124.302 122.820 -0.114 0.000 2.186 65 A HA -0.046 4.141 4.320 -0.221 0.000 0.219 65 A C 1.171 178.738 177.584 -0.029 0.000 1.159 65 A CA 1.870 53.865 52.037 -0.069 0.000 0.680 65 A CB -0.833 18.132 19.000 -0.058 0.000 0.787 65 A HN 0.885 nan 8.150 nan 0.000 0.467 66 D N -1.178 119.220 120.400 -0.005 0.000 2.344 66 D HA 0.070 4.577 4.640 -0.221 0.000 0.242 66 D C 0.475 176.802 176.300 0.046 0.000 1.159 66 D CA 0.155 54.177 54.000 0.038 0.000 0.859 66 D CB -0.573 40.279 40.800 0.088 0.000 0.925 66 D HN 0.454 nan 8.370 nan 0.000 0.510 67 K N -1.469 118.950 120.400 0.031 0.000 3.426 67 K HA -0.181 4.006 4.320 -0.221 0.000 0.315 67 K C -0.214 176.431 176.600 0.075 0.000 1.293 67 K CA 0.823 57.148 56.287 0.063 0.000 0.955 67 K CB -1.606 30.941 32.500 0.078 0.000 1.238 67 K HN 0.351 nan 8.250 nan 0.000 0.441 68 L N 0.846 122.109 121.223 0.067 0.000 2.330 68 L HA 0.612 4.819 4.340 -0.221 0.000 0.271 68 L C 0.188 177.101 176.870 0.071 0.000 1.013 68 L CA -1.216 53.661 54.840 0.061 0.000 0.816 68 L CB 1.502 43.623 42.059 0.103 0.000 1.287 68 L HN -0.014 nan 8.230 nan 0.000 0.435 69 I N 1.666 122.204 120.570 -0.054 0.000 2.474 69 I HA 0.406 4.443 4.170 -0.221 0.000 0.294 69 I C -0.511 175.551 176.117 -0.092 0.000 1.005 69 I CA -0.630 60.624 61.300 -0.076 0.000 1.113 69 I CB 2.013 39.821 38.000 -0.321 0.000 1.289 69 I HN 0.482 nan 8.210 nan 0.000 0.436 70 K N 5.860 126.261 120.400 0.002 0.000 2.371 70 K HA 0.630 4.817 4.320 -0.221 0.000 0.251 70 K C -1.287 175.113 176.600 -0.333 0.000 0.934 70 K CA -0.774 55.380 56.287 -0.222 0.000 0.798 70 K CB 2.580 34.916 32.500 -0.274 0.000 1.204 70 K HN 0.325 nan 8.250 nan 0.000 0.427 71 I N 1.836 122.029 120.570 -0.628 0.000 2.460 71 I HA 0.436 4.473 4.170 -0.221 0.000 0.298 71 I C -0.899 174.869 176.117 -0.582 0.000 0.989 71 I CA -0.784 60.273 61.300 -0.406 0.000 1.173 71 I CB 0.780 38.538 38.000 -0.403 0.000 1.338 71 I HN 0.586 nan 8.210 nan 0.000 0.456 72 W N 2.368 123.716 121.300 0.079 0.000 3.022 72 W HA 0.623 5.146 4.660 -0.229 0.000 0.335 72 W C 0.393 177.060 176.519 0.247 0.000 1.133 72 W CA -1.076 56.333 57.345 0.106 0.000 1.219 72 W CB 1.054 30.560 29.460 0.076 0.000 1.409 72 W HN 0.679 nan 8.180 nan 0.000 0.507 73 G N 0.849 109.891 108.800 0.403 0.000 2.272 73 G HA2 0.351 4.178 3.960 -0.221 0.000 0.247 73 G HA3 0.351 4.178 3.960 -0.221 0.000 0.247 73 G C 0.827 175.755 174.900 0.047 0.000 1.272 73 G CA 0.207 45.412 45.100 0.175 0.000 0.921 73 G HN 0.854 nan 8.290 nan 0.000 0.495 74 A N 2.704 125.447 122.820 -0.128 0.000 2.067 74 A HA 0.031 4.218 4.320 -0.221 0.000 0.219 74 A C 1.648 179.097 177.584 -0.226 0.000 1.158 74 A CA 1.185 53.141 52.037 -0.135 0.000 0.661 74 A CB -0.179 18.665 19.000 -0.261 0.000 0.801 74 A HN 0.749 nan 8.150 nan 0.000 0.452 75 Y N -0.286 120.021 120.300 0.011 0.000 2.522 75 Y HA 0.082 4.486 4.550 -0.244 0.000 0.277 75 Y C 1.674 177.573 175.900 -0.002 0.000 1.104 75 Y CA 0.481 58.589 58.100 0.013 0.000 1.260 75 Y CB 0.124 38.560 38.460 -0.040 0.000 1.151 75 Y HN 0.502 nan 8.280 nan 0.000 0.539 76 D N -2.323 118.023 120.400 -0.092 0.000 2.423 76 D HA 0.206 4.713 4.640 -0.221 0.000 0.208 76 D C 1.875 177.493 176.300 -1.136 0.000 1.068 76 D CA 0.747 54.402 54.000 -0.575 0.000 0.860 76 D CB -0.081 40.587 40.800 -0.219 0.000 0.992 76 D HN 0.227 nan 8.370 nan 0.000 0.504 77 G N 1.042 109.533 108.800 -0.515 0.000 2.168 77 G HA2 -0.383 3.444 3.960 -0.221 0.000 0.263 77 G HA3 -0.383 3.444 3.960 -0.221 0.000 0.263 77 G C 0.236 175.140 174.900 0.005 0.000 0.977 77 G CA 0.341 45.269 45.100 -0.286 0.000 0.659 77 G HN 0.617 nan 8.290 nan 0.000 0.533 78 K N 0.381 120.772 120.400 -0.015 0.000 2.419 78 K HA 0.320 4.507 4.320 -0.221 0.000 0.282 78 K C 0.589 177.350 176.600 0.269 0.000 1.056 78 K CA -0.760 55.599 56.287 0.120 0.000 1.035 78 K CB -0.134 32.399 32.500 0.055 0.000 0.921 78 K HN 0.240 nan 8.250 nan 0.000 0.472 79 F N 3.883 123.938 119.950 0.174 0.000 2.602 79 F HA -0.033 4.363 4.527 -0.218 0.000 0.367 79 F C 0.968 176.685 175.800 -0.139 0.000 1.126 79 F CA 0.405 58.359 58.000 -0.078 0.000 1.321 79 F CB 1.006 39.858 39.000 -0.247 0.000 1.094 79 F HN 0.771 nan 8.300 nan 0.000 0.594 80 E N 3.699 123.113 120.200 -1.310 0.000 2.357 80 E HA 0.237 4.454 4.350 -0.221 0.000 0.190 80 E C -0.735 175.095 176.600 -1.283 0.000 1.022 80 E CA 0.744 56.593 56.400 -0.917 0.000 1.068 80 E CB 0.200 29.566 29.700 -0.557 0.000 1.465 80 E HN 0.656 nan 8.360 nan 0.000 0.503 81 K N -1.772 117.815 120.400 -1.355 0.000 2.430 81 K HA 0.664 4.851 4.320 -0.221 0.000 0.268 81 K C -1.158 175.100 176.600 -0.570 0.000 1.043 81 K CA -0.936 54.852 56.287 -0.831 0.000 0.899 81 K CB 1.633 33.850 32.500 -0.471 0.000 1.472 81 K HN -0.055 nan 8.250 nan 0.000 0.451 82 T N 0.892 115.326 114.554 -0.201 0.000 2.887 82 T HA 0.544 4.761 4.350 -0.221 0.000 0.288 82 T C -0.714 173.852 174.700 -0.222 0.000 1.021 82 T CA -0.757 61.255 62.100 -0.148 0.000 1.000 82 T CB 0.673 69.524 68.868 -0.030 0.000 1.034 82 T HN 0.425 nan 8.240 nan 0.000 0.467 83 I N 2.566 122.962 120.570 -0.290 0.000 2.439 83 I HA 0.357 4.394 4.170 -0.221 0.000 0.283 83 I C -0.072 175.796 176.117 -0.415 0.000 1.023 83 I CA -0.591 60.454 61.300 -0.426 0.000 1.100 83 I CB 1.710 39.295 38.000 -0.693 0.000 1.238 83 I HN 0.530 nan 8.210 nan 0.000 0.445 84 S N 3.326 118.873 115.700 -0.255 0.000 2.681 84 S HA 0.879 5.216 4.470 -0.221 0.000 0.299 84 S C 0.712 175.333 174.600 0.035 0.000 1.113 84 S CA 0.010 58.148 58.200 -0.104 0.000 1.013 84 S CB 2.132 65.310 63.200 -0.037 0.000 1.076 84 S HN 0.999 nan 8.310 nan 0.000 0.534 85 G N 0.188 109.060 108.800 0.120 0.000 3.967 85 G HA2 -0.066 3.762 3.960 -0.221 0.000 0.210 85 G HA3 -0.066 3.762 3.960 -0.221 0.000 0.210 85 G C -0.313 174.655 174.900 0.114 0.000 1.127 85 G CA -0.589 44.632 45.100 0.201 0.000 0.887 85 G HN 0.649 nan 8.290 nan 0.000 0.367 86 H N 1.585 120.788 119.070 0.221 0.000 2.871 86 H HA 0.276 4.699 4.556 -0.223 0.000 0.355 86 H C 0.931 176.309 175.328 0.084 0.000 1.092 86 H CA 0.725 56.859 56.048 0.143 0.000 1.420 86 H CB 1.311 31.157 29.762 0.140 0.000 1.400 86 H HN 0.284 nan 8.280 nan 0.000 0.604 87 K N 1.891 122.416 120.400 0.208 0.000 2.356 87 K HA 0.199 4.386 4.320 -0.221 0.000 0.195 87 K C 0.436 177.098 176.600 0.104 0.000 1.037 87 K CA 0.495 56.855 56.287 0.122 0.000 1.014 87 K CB 0.728 33.285 32.500 0.095 0.000 0.815 87 K HN 0.341 nan 8.250 nan 0.000 0.507 88 L N -0.977 120.315 121.223 0.116 0.000 2.250 88 L HA 0.392 4.599 4.340 -0.221 0.000 0.252 88 L C 0.519 177.405 176.870 0.028 0.000 1.054 88 L CA -1.250 53.626 54.840 0.060 0.000 0.856 88 L CB 1.263 43.353 42.059 0.052 0.000 1.443 88 L HN -0.009 nan 8.230 nan 0.000 0.427 89 G N 0.279 109.066 108.800 -0.022 0.000 2.720 89 G HA2 0.339 4.166 3.960 -0.221 0.000 0.237 89 G HA3 0.339 4.166 3.960 -0.221 0.000 0.237 89 G C -0.558 174.274 174.900 -0.113 0.000 1.239 89 G CA -0.222 44.844 45.100 -0.057 0.000 0.847 89 G HN 0.359 nan 8.290 nan 0.000 0.593 90 I N -0.254 120.241 120.570 -0.125 0.000 2.474 90 I HA 0.227 4.264 4.170 -0.221 0.000 0.294 90 I C 0.660 176.682 176.117 -0.157 0.000 1.005 90 I CA -0.547 60.651 61.300 -0.170 0.000 1.113 90 I CB 2.324 40.241 38.000 -0.139 0.000 1.289 90 I HN 0.453 nan 8.210 nan 0.000 0.436 91 S N 1.781 117.372 115.700 -0.180 0.000 2.505 91 S HA 0.149 4.486 4.470 -0.221 0.000 0.216 91 S C -0.144 174.352 174.600 -0.173 0.000 1.018 91 S CA 0.097 58.143 58.200 -0.257 0.000 0.911 91 S CB 0.116 63.018 63.200 -0.496 0.000 0.818 91 S HN 0.744 nan 8.310 nan 0.000 0.497 92 D N -0.506 119.842 120.400 -0.086 0.000 2.623 92 D HA 0.547 5.055 4.640 -0.221 0.000 0.241 92 D C -1.654 174.656 176.300 0.017 0.000 1.241 92 D CA -0.315 53.701 54.000 0.028 0.000 0.788 92 D CB 2.144 43.019 40.800 0.125 0.000 1.413 92 D HN -0.046 nan 8.370 nan 0.000 0.429 93 V N 0.198 120.127 119.914 0.024 0.000 3.147 93 V HA 0.986 4.973 4.120 -0.221 0.000 0.306 93 V C -1.787 174.342 176.094 0.058 0.000 1.209 93 V CA 0.006 62.316 62.300 0.018 0.000 1.023 93 V CB 1.807 33.589 31.823 -0.067 0.000 1.059 93 V HN 0.970 nan 8.190 nan 0.000 0.435 94 A N 3.514 126.382 122.820 0.081 0.000 2.566 94 A HA 0.733 4.920 4.320 -0.221 0.000 0.297 94 A C -1.884 175.862 177.584 0.270 0.000 1.059 94 A CA -0.545 51.626 52.037 0.222 0.000 0.691 94 A CB 0.989 20.189 19.000 0.334 0.000 1.282 94 A HN 0.915 nan 8.150 nan 0.000 0.401 95 W N 1.908 123.380 121.300 0.286 0.000 2.313 95 W HA 0.505 5.077 4.660 -0.147 0.000 0.328 95 W C 1.126 177.655 176.519 0.017 0.000 1.197 95 W CA 0.573 58.020 57.345 0.170 0.000 1.235 95 W CB 1.537 31.071 29.460 0.123 0.000 1.158 95 W HN 0.870 nan 8.180 nan 0.000 0.578 96 S N 0.258 115.879 115.700 -0.131 0.000 2.617 96 S HA 0.127 4.464 4.470 -0.221 0.000 0.259 96 S C 0.932 175.452 174.600 -0.134 0.000 1.301 96 S CA -0.470 57.317 58.200 -0.688 0.000 0.984 96 S CB 1.078 63.752 63.200 -0.877 0.000 0.954 96 S HN 0.450 nan 8.310 nan 0.000 0.572 97 S N 1.108 116.721 115.700 -0.145 0.000 2.423 97 S HA -0.079 4.258 4.470 -0.221 0.000 0.231 97 S C 1.227 175.818 174.600 -0.016 0.000 1.014 97 S CA 1.195 59.379 58.200 -0.027 0.000 0.965 97 S CB -0.548 62.639 63.200 -0.021 0.000 0.785 97 S HN 0.928 nan 8.310 nan 0.000 0.495 98 D N 0.100 120.484 120.400 -0.027 0.000 2.340 98 D HA 0.191 4.698 4.640 -0.221 0.000 0.217 98 D C 0.384 176.715 176.300 0.052 0.000 1.081 98 D CA 0.254 54.258 54.000 0.006 0.000 0.842 98 D CB -0.337 40.464 40.800 0.002 0.000 0.934 98 D HN 0.068 nan 8.370 nan 0.000 0.511 99 S N -0.804 114.956 115.700 0.099 0.000 3.127 99 S HA -0.215 4.122 4.470 -0.221 0.000 0.281 99 S C 1.003 175.824 174.600 0.370 0.000 1.293 99 S CA 0.912 59.239 58.200 0.213 0.000 1.156 99 S CB -1.593 61.612 63.200 0.008 0.000 1.389 99 S HN 0.447 nan 8.310 nan 0.000 0.672 100 N N 0.178 119.005 118.700 0.212 0.000 2.402 100 N HA 0.294 4.901 4.740 -0.221 0.000 0.174 100 N C 0.483 176.065 175.510 0.120 0.000 1.027 100 N CA 0.697 53.837 53.050 0.150 0.000 0.891 100 N CB 0.126 38.658 38.487 0.074 0.000 1.016 100 N HN 0.491 nan 8.380 nan 0.000 0.439 101 L N 0.465 121.738 121.223 0.083 0.000 2.303 101 L HA 0.567 4.774 4.340 -0.221 0.000 0.266 101 L C -0.491 176.415 176.870 0.060 0.000 1.011 101 L CA -0.676 54.205 54.840 0.068 0.000 0.818 101 L CB 2.150 44.245 42.059 0.059 0.000 1.326 101 L HN -0.214 nan 8.230 nan 0.000 0.435 102 L N 1.206 122.515 121.223 0.143 0.000 2.409 102 L HA 0.681 4.888 4.340 -0.221 0.000 0.262 102 L C -1.163 175.941 176.870 0.389 0.000 0.992 102 L CA -0.804 54.117 54.840 0.135 0.000 0.817 102 L CB 2.734 44.690 42.059 -0.171 0.000 1.350 102 L HN 0.282 nan 8.230 nan 0.000 0.411 103 V N 1.676 121.796 119.914 0.344 0.000 2.680 103 V HA 0.816 4.803 4.120 -0.221 0.000 0.309 103 V C -0.562 175.658 176.094 0.209 0.000 1.052 103 V CA -0.089 62.342 62.300 0.217 0.000 0.908 103 V CB 2.279 34.092 31.823 -0.016 0.000 1.001 103 V HN 0.895 nan 8.190 nan 0.000 0.431 104 S N 4.835 120.688 115.700 0.256 0.000 2.569 104 S HA 0.943 5.280 4.470 -0.221 0.000 0.280 104 S C -0.665 174.007 174.600 0.121 0.000 1.111 104 S CA -0.286 58.053 58.200 0.232 0.000 0.887 104 S CB 1.969 65.412 63.200 0.405 0.000 1.095 104 S HN 1.818 nan 8.310 nan 0.000 0.476 105 A N 1.204 124.020 122.820 -0.006 0.000 2.319 105 A HA 0.829 5.016 4.320 -0.221 0.000 0.310 105 A C -0.172 177.312 177.584 -0.166 0.000 1.152 105 A CA -0.601 51.408 52.037 -0.046 0.000 0.783 105 A CB 1.186 20.198 19.000 0.021 0.000 1.184 105 A HN 1.292 nan 8.150 nan 0.000 0.474 106 S N 1.205 116.775 115.700 -0.216 0.000 2.566 106 S HA 0.452 4.790 4.470 -0.221 0.000 0.298 106 S C -0.008 174.581 174.600 -0.019 0.000 1.083 106 S CA -0.451 57.589 58.200 -0.266 0.000 0.978 106 S CB 1.358 64.157 63.200 -0.667 0.000 1.073 106 S HN 0.520 nan 8.310 nan 0.000 0.491 107 D N 1.496 121.894 120.400 -0.003 0.000 2.354 107 D HA -0.061 4.446 4.640 -0.221 0.000 0.216 107 D C 0.912 177.359 176.300 0.244 0.000 0.970 107 D CA 1.160 55.243 54.000 0.139 0.000 0.905 107 D CB -0.162 40.581 40.800 -0.096 0.000 0.903 107 D HN 0.765 nan 8.370 nan 0.000 0.508 108 D N 0.154 120.639 120.400 0.141 0.000 2.332 108 D HA -0.076 4.431 4.640 -0.221 0.000 0.244 108 D C 0.202 176.590 176.300 0.146 0.000 1.136 108 D CA -0.033 54.058 54.000 0.152 0.000 0.884 108 D CB -0.401 40.504 40.800 0.174 0.000 0.906 108 D HN 0.047 nan 8.370 nan 0.000 0.520 109 K N -1.457 119.041 120.400 0.162 0.000 3.274 109 K HA -0.196 3.991 4.320 -0.221 0.000 0.300 109 K C 0.190 176.892 176.600 0.169 0.000 1.230 109 K CA 1.329 57.708 56.287 0.154 0.000 0.884 109 K CB -2.447 30.116 32.500 0.105 0.000 1.242 109 K HN 0.620 nan 8.250 nan 0.000 0.467 110 T N -2.184 112.460 114.554 0.151 0.000 2.864 110 T HA 0.766 4.984 4.350 -0.221 0.000 0.289 110 T C -0.688 174.070 174.700 0.096 0.000 1.082 110 T CA -1.167 60.999 62.100 0.110 0.000 1.009 110 T CB 1.924 70.842 68.868 0.082 0.000 1.234 110 T HN 0.035 nan 8.240 nan 0.000 0.526 111 L N 0.510 121.703 121.223 -0.049 0.000 2.354 111 L HA 0.705 4.912 4.340 -0.221 0.000 0.269 111 L C -0.187 176.593 176.870 -0.151 0.000 1.005 111 L CA -0.718 54.082 54.840 -0.067 0.000 0.819 111 L CB 2.202 44.088 42.059 -0.288 0.000 1.311 111 L HN 0.707 nan 8.230 nan 0.000 0.423 112 K N 2.521 122.853 120.400 -0.114 0.000 2.371 112 K HA 0.707 4.894 4.320 -0.221 0.000 0.251 112 K C -1.298 174.908 176.600 -0.657 0.000 0.934 112 K CA -0.552 55.403 56.287 -0.554 0.000 0.798 112 K CB 2.513 34.406 32.500 -1.012 0.000 1.204 112 K HN 0.390 nan 8.250 nan 0.000 0.427 113 I N 1.655 121.805 120.570 -0.701 0.000 2.412 113 I HA 0.419 4.456 4.170 -0.221 0.000 0.296 113 I C -1.091 174.716 176.117 -0.517 0.000 0.987 113 I CA -0.745 60.308 61.300 -0.412 0.000 1.180 113 I CB 0.915 38.806 38.000 -0.180 0.000 1.340 113 I HN 0.445 nan 8.210 nan 0.000 0.455 114 W N 3.547 124.838 121.300 -0.015 0.000 2.883 114 W HA 0.333 4.859 4.660 -0.224 0.000 0.335 114 W C -0.618 175.873 176.519 -0.048 0.000 1.083 114 W CA -0.635 56.678 57.345 -0.054 0.000 1.233 114 W CB 1.021 30.425 29.460 -0.093 0.000 1.412 114 W HN 0.349 nan 8.180 nan 0.000 0.490 115 D N 1.472 121.976 120.400 0.173 0.000 2.339 115 D HA 0.180 4.687 4.640 -0.221 0.000 0.256 115 D C 0.732 177.066 176.300 0.056 0.000 1.214 115 D CA 0.091 54.145 54.000 0.089 0.000 0.877 115 D CB 1.586 42.417 40.800 0.052 0.000 1.111 115 D HN 0.190 nan 8.370 nan 0.000 0.478 116 V N 3.201 123.121 119.914 0.011 0.000 2.307 116 V HA -0.211 3.776 4.120 -0.221 0.000 0.245 116 V C 2.305 178.319 176.094 -0.133 0.000 1.045 116 V CA 2.104 64.352 62.300 -0.085 0.000 1.024 116 V CB -0.616 31.157 31.823 -0.083 0.000 0.651 116 V HN 0.761 nan 8.190 nan 0.000 0.449 117 S N 0.390 116.032 115.700 -0.096 0.000 2.428 117 S HA -0.131 4.207 4.470 -0.221 0.000 0.230 117 S C 2.034 176.584 174.600 -0.085 0.000 1.014 117 S CA 1.245 59.376 58.200 -0.116 0.000 0.957 117 S CB -0.353 62.805 63.200 -0.070 0.000 0.784 117 S HN 0.680 nan 8.310 nan 0.000 0.499 118 S N 0.910 116.582 115.700 -0.046 0.000 2.458 118 S HA 0.381 4.718 4.470 -0.221 0.000 0.223 118 S C 1.781 176.364 174.600 -0.030 0.000 1.019 118 S CA 0.790 58.972 58.200 -0.029 0.000 0.937 118 S CB -0.775 62.423 63.200 -0.004 0.000 0.788 118 S HN 1.491 nan 8.310 nan 0.000 0.511 119 G N 1.121 109.905 108.800 -0.027 0.000 2.148 119 G HA2 -0.268 3.559 3.960 -0.221 0.000 0.254 119 G HA3 -0.268 3.559 3.960 -0.221 0.000 0.254 119 G C -0.067 174.889 174.900 0.094 0.000 0.981 119 G CA 0.391 45.481 45.100 -0.016 0.000 0.670 119 G HN 0.631 nan 8.290 nan 0.000 0.528 120 K N -0.224 120.235 120.400 0.099 0.000 2.326 120 K HA 0.410 4.597 4.320 -0.221 0.000 0.275 120 K C 0.744 177.447 176.600 0.171 0.000 1.018 120 K CA -0.131 56.220 56.287 0.106 0.000 0.962 120 K CB 1.055 33.580 32.500 0.041 0.000 0.953 120 K HN 0.284 nan 8.250 nan 0.000 0.475 121 C N 6.421 125.770 119.300 0.082 0.000 2.345 121 C HA 0.199 4.526 4.460 -0.221 0.000 0.349 121 C C 1.636 176.492 174.990 -0.224 0.000 1.130 121 C CA -0.599 58.279 59.018 -0.233 0.000 1.574 121 C CB -1.830 25.670 27.740 -0.400 0.000 2.108 121 C HN 0.862 nan 8.230 nan 0.000 0.516 122 L N 3.680 124.780 121.223 -0.205 0.000 2.056 122 L HA 0.081 4.289 4.340 -0.221 0.000 0.207 122 L C 1.158 177.928 176.870 -0.166 0.000 1.078 122 L CA 1.313 56.073 54.840 -0.134 0.000 0.749 122 L CB -0.420 41.596 42.059 -0.072 0.000 0.901 122 L HN 0.587 nan 8.230 nan 0.000 0.433 123 K N -0.546 119.701 120.400 -0.255 0.000 2.536 123 K HA 0.462 4.649 4.320 -0.221 0.000 0.269 123 K C -1.029 175.370 176.600 -0.335 0.000 0.965 123 K CA -0.393 55.754 56.287 -0.233 0.000 0.860 123 K CB 2.202 34.600 32.500 -0.170 0.000 1.423 123 K HN -0.312 nan 8.250 nan 0.000 0.438 124 T N 1.924 116.317 114.554 -0.269 0.000 2.864 124 T HA 0.423 4.641 4.350 -0.221 0.000 0.299 124 T C -0.107 174.441 174.700 -0.253 0.000 1.011 124 T CA -0.667 61.261 62.100 -0.287 0.000 0.975 124 T CB 0.447 69.178 68.868 -0.227 0.000 0.962 124 T HN 0.251 nan 8.240 nan 0.000 0.448 125 L N 3.824 124.816 121.223 -0.385 0.000 2.295 125 L HA 0.467 4.674 4.340 -0.221 0.000 0.288 125 L C 0.340 176.986 176.870 -0.374 0.000 1.079 125 L CA -0.642 53.846 54.840 -0.587 0.000 0.830 125 L CB 0.031 41.224 42.059 -1.444 0.000 1.200 125 L HN 0.351 nan 8.230 nan 0.000 0.438 126 K N 1.741 122.109 120.400 -0.055 0.000 2.110 126 K HA 0.763 4.950 4.320 -0.221 0.000 0.263 126 K C 0.656 177.438 176.600 0.302 0.000 0.975 126 K CA 0.051 56.396 56.287 0.096 0.000 0.895 126 K CB 2.054 34.590 32.500 0.060 0.000 1.060 126 K HN 0.672 nan 8.250 nan 0.000 0.448 127 G N 0.675 109.621 108.800 0.243 0.000 4.444 127 G HA2 -0.114 3.713 3.960 -0.221 0.000 0.158 127 G HA3 -0.114 3.713 3.960 -0.221 0.000 0.158 127 G C -0.597 174.353 174.900 0.084 0.000 1.789 127 G CA -0.589 44.617 45.100 0.177 0.000 0.886 127 G HN 0.678 nan 8.290 nan 0.000 0.284 128 H N 1.357 120.570 119.070 0.238 0.000 2.983 128 H HA 0.351 4.774 4.556 -0.222 0.000 0.361 128 H C 1.582 176.967 175.328 0.095 0.000 1.145 128 H CA 1.194 57.334 56.048 0.154 0.000 1.404 128 H CB 1.118 30.990 29.762 0.183 0.000 1.356 128 H HN 0.411 nan 8.280 nan 0.000 0.612 129 S N 0.507 116.334 115.700 0.212 0.000 2.554 129 S HA 0.157 4.494 4.470 -0.221 0.000 0.226 129 S C 0.484 175.108 174.600 0.040 0.000 0.980 129 S CA -0.368 57.892 58.200 0.100 0.000 0.939 129 S CB 0.246 63.489 63.200 0.072 0.000 0.832 129 S HN 0.614 nan 8.310 nan 0.000 0.486 130 N N -0.207 118.524 118.700 0.052 0.000 3.364 130 N HA 0.311 4.918 4.740 -0.221 0.000 0.294 130 N C -1.886 173.587 175.510 -0.061 0.000 1.562 130 N CA -0.780 52.181 53.050 -0.150 0.000 0.862 130 N CB 0.262 38.669 38.487 -0.132 0.000 1.691 130 N HN 0.061 nan 8.380 nan 0.000 0.572 131 Y N 0.329 120.649 120.300 0.033 0.000 2.810 131 Y HA 0.072 4.489 4.550 -0.222 0.000 0.332 131 Y C 0.747 176.700 175.900 0.088 0.000 1.243 131 Y CA -0.243 57.892 58.100 0.058 0.000 1.537 131 Y CB -0.202 38.291 38.460 0.054 0.000 1.265 131 Y HN -0.008 nan 8.280 nan 0.000 0.572 132 V N 5.071 125.112 119.914 0.211 0.000 2.488 132 V HA 0.023 4.010 4.120 -0.221 0.000 0.277 132 V C 0.347 176.561 176.094 0.199 0.000 1.046 132 V CA -0.194 62.173 62.300 0.112 0.000 0.986 132 V CB 0.588 32.472 31.823 0.102 0.000 0.989 132 V HN 0.895 nan 8.190 nan 0.000 0.475 133 F N 3.592 123.567 119.950 0.041 0.000 2.637 133 F HA 0.316 4.711 4.527 -0.220 0.000 0.284 133 F C 0.912 176.766 175.800 0.090 0.000 1.105 133 F CA -0.012 58.034 58.000 0.076 0.000 1.356 133 F CB 0.778 39.838 39.000 0.100 0.000 1.096 133 F HN 0.625 nan 8.300 nan 0.000 0.616 134 C N -0.369 119.058 119.300 0.212 0.000 3.090 134 C HA 0.825 5.152 4.460 -0.221 0.000 0.305 134 C C -0.520 174.575 174.990 0.174 0.000 1.292 134 C CA -1.290 57.837 59.018 0.182 0.000 1.482 134 C CB 0.882 28.766 27.740 0.240 0.000 1.897 134 C HN 0.564 nan 8.230 nan 0.000 0.469 135 C N 0.914 120.331 119.300 0.195 0.000 3.292 135 C HA 0.930 5.257 4.460 -0.221 0.000 0.338 135 C C -1.629 173.499 174.990 0.231 0.000 1.323 135 C CA -0.274 58.852 59.018 0.179 0.000 1.232 135 C CB 1.225 29.033 27.740 0.113 0.000 1.517 135 C HN 1.207 nan 8.230 nan 0.000 0.470 136 N N -0.439 118.395 118.700 0.223 0.000 3.340 136 N HA 0.497 5.104 4.740 -0.221 0.000 0.234 136 N C -1.987 173.720 175.510 0.328 0.000 1.196 136 N CA -0.341 52.920 53.050 0.350 0.000 0.958 136 N CB 1.325 40.089 38.487 0.462 0.000 1.608 136 N HN 0.753 nan 8.380 nan 0.000 0.515 137 F N 1.410 121.573 119.950 0.355 0.000 2.377 137 F HA 0.343 4.741 4.527 -0.215 0.000 0.328 137 F C 1.320 177.172 175.800 0.086 0.000 1.094 137 F CA -0.526 57.608 58.000 0.224 0.000 1.093 137 F CB 0.812 39.906 39.000 0.157 0.000 1.214 137 F HN 0.392 nan 8.300 nan 0.000 0.518 138 N N 2.787 121.327 118.700 -0.266 0.000 2.467 138 N HA 0.179 4.787 4.740 -0.221 0.000 0.262 138 N C -2.431 172.977 175.510 -0.170 0.000 1.234 138 N CA -1.824 50.751 53.050 -0.791 0.000 0.952 138 N CB 0.251 37.910 38.487 -1.380 0.000 1.158 138 N HN 0.163 nan 8.380 nan 0.000 0.463 139 P HA -0.176 nan 4.420 nan 0.000 0.216 139 P C 1.423 178.702 177.300 -0.034 0.000 1.150 139 P CA 1.645 64.727 63.100 -0.029 0.000 0.837 139 P CB 0.202 31.883 31.700 -0.032 0.000 0.786 140 Q N -0.724 119.035 119.800 -0.068 0.000 2.124 140 Q HA -0.116 4.091 4.340 -0.221 0.000 0.202 140 Q C 0.388 176.386 176.000 -0.003 0.000 0.977 140 Q CA 1.656 57.437 55.803 -0.037 0.000 0.850 140 Q CB -0.181 28.528 28.738 -0.048 0.000 0.901 140 Q HN -0.023 nan 8.270 nan 0.000 0.429 141 S N 0.198 115.918 115.700 0.033 0.000 3.315 141 S HA -0.156 4.182 4.470 -0.221 0.000 0.283 141 S C 0.421 175.159 174.600 0.229 0.000 1.279 141 S CA 0.742 59.060 58.200 0.197 0.000 0.984 141 S CB -1.988 61.197 63.200 -0.025 0.000 1.184 141 S HN 0.777 nan 8.310 nan 0.000 0.653 142 N N 0.967 119.733 118.700 0.111 0.000 2.463 142 N HA 0.116 4.723 4.740 -0.221 0.000 0.181 142 N C 0.354 175.928 175.510 0.108 0.000 1.078 142 N CA 0.324 53.436 53.050 0.103 0.000 0.902 142 N CB 0.050 38.567 38.487 0.050 0.000 0.970 142 N HN 0.571 nan 8.380 nan 0.000 0.451 143 L N 0.380 121.648 121.223 0.075 0.000 2.319 143 L HA 0.580 4.787 4.340 -0.221 0.000 0.267 143 L C -0.565 176.333 176.870 0.047 0.000 1.011 143 L CA -0.936 53.942 54.840 0.063 0.000 0.818 143 L CB 2.231 44.296 42.059 0.009 0.000 1.316 143 L HN -0.119 nan 8.230 nan 0.000 0.432 144 I N 1.330 121.980 120.570 0.134 0.000 2.582 144 I HA 0.398 4.435 4.170 -0.221 0.000 0.292 144 I C -0.914 175.442 176.117 0.398 0.000 1.066 144 I CA -0.643 60.725 61.300 0.113 0.000 1.053 144 I CB 2.671 40.567 38.000 -0.173 0.000 1.241 144 I HN 0.170 nan 8.210 nan 0.000 0.421 145 V N 5.755 125.917 119.914 0.413 0.000 2.581 145 V HA 0.792 4.779 4.120 -0.221 0.000 0.303 145 V C -0.280 175.963 176.094 0.248 0.000 1.041 145 V CA 0.041 62.492 62.300 0.251 0.000 0.907 145 V CB 2.064 33.823 31.823 -0.107 0.000 0.994 145 V HN 0.880 nan 8.190 nan 0.000 0.442 146 S N 4.062 119.941 115.700 0.299 0.000 2.627 146 S HA 0.962 5.299 4.470 -0.221 0.000 0.283 146 S C -0.481 174.267 174.600 0.247 0.000 1.127 146 S CA -0.179 58.215 58.200 0.324 0.000 0.863 146 S CB 1.938 65.465 63.200 0.545 0.000 1.121 146 S HN 1.523 nan 8.310 nan 0.000 0.479 147 G N -0.149 108.741 108.800 0.151 0.000 2.682 147 G HA2 0.669 4.496 3.960 -0.221 0.000 0.300 147 G HA3 0.669 4.496 3.960 -0.221 0.000 0.300 147 G C -1.046 173.825 174.900 -0.049 0.000 1.391 147 G CA -0.277 44.857 45.100 0.056 0.000 0.990 147 G HN 1.297 nan 8.290 nan 0.000 0.501 148 S N 0.864 116.483 115.700 -0.136 0.000 2.651 148 S HA 0.536 4.873 4.470 -0.221 0.000 0.279 148 S C 0.533 175.147 174.600 0.024 0.000 1.148 148 S CA -0.566 57.554 58.200 -0.134 0.000 0.837 148 S CB 1.280 64.144 63.200 -0.559 0.000 1.138 148 S HN 0.902 nan 8.310 nan 0.000 0.478 149 F N 2.196 122.126 119.950 -0.034 0.000 2.250 149 F HA -0.050 4.344 4.527 -0.222 0.000 0.301 149 F C 1.779 177.547 175.800 -0.054 0.000 1.077 149 F CA 2.414 60.389 58.000 -0.042 0.000 1.348 149 F CB -0.135 38.864 39.000 -0.000 0.000 1.040 149 F HN 0.810 nan 8.300 nan 0.000 0.509 150 D N -0.126 120.362 120.400 0.147 0.000 2.378 150 D HA -0.169 4.338 4.640 -0.221 0.000 0.227 150 D C 0.399 176.706 176.300 0.011 0.000 1.012 150 D CA 0.970 55.027 54.000 0.094 0.000 0.905 150 D CB -0.835 40.056 40.800 0.152 0.000 0.895 150 D HN 0.654 nan 8.370 nan 0.000 0.532 151 E N -1.740 118.438 120.200 -0.036 0.000 3.687 151 E HA -0.180 4.037 4.350 -0.221 0.000 0.319 151 E C -0.354 176.280 176.600 0.057 0.000 0.821 151 E CA 0.752 57.142 56.400 -0.015 0.000 1.195 151 E CB -2.275 27.403 29.700 -0.036 0.000 1.605 151 E HN 0.532 nan 8.360 nan 0.000 0.419 152 S N -0.797 114.945 115.700 0.071 0.000 2.677 152 S HA 0.785 5.122 4.470 -0.221 0.000 0.304 152 S C -0.251 174.399 174.600 0.082 0.000 1.108 152 S CA -0.652 57.588 58.200 0.067 0.000 0.944 152 S CB 2.926 66.175 63.200 0.081 0.000 1.127 152 S HN 0.111 nan 8.310 nan 0.000 0.511 153 V N 1.479 121.371 119.914 -0.037 0.000 2.483 153 V HA 0.579 4.566 4.120 -0.221 0.000 0.297 153 V C -0.375 175.641 176.094 -0.131 0.000 1.027 153 V CA -0.651 61.605 62.300 -0.073 0.000 0.855 153 V CB 1.462 33.094 31.823 -0.319 0.000 0.995 153 V HN 0.903 nan 8.190 nan 0.000 0.424 154 R N 4.012 124.495 120.500 -0.028 0.000 2.664 154 R HA 0.759 4.966 4.340 -0.221 0.000 0.286 154 R C -1.136 174.980 176.300 -0.307 0.000 0.967 154 R CA -0.642 55.262 56.100 -0.326 0.000 0.933 154 R CB 2.429 32.317 30.300 -0.687 0.000 1.146 154 R HN 0.604 nan 8.270 nan 0.000 0.468 155 I N 1.945 122.259 120.570 -0.427 0.000 2.389 155 I HA 0.360 4.397 4.170 -0.221 0.000 0.288 155 I C -0.941 175.015 176.117 -0.269 0.000 0.999 155 I CA -0.499 60.698 61.300 -0.172 0.000 1.129 155 I CB 1.086 39.054 38.000 -0.053 0.000 1.288 155 I HN 0.376 nan 8.210 nan 0.000 0.444 156 W N 3.891 125.199 121.300 0.014 0.000 2.647 156 W HA 0.401 4.928 4.660 -0.222 0.000 0.353 156 W C -0.291 176.227 176.519 -0.002 0.000 1.080 156 W CA -0.551 56.786 57.345 -0.012 0.000 1.208 156 W CB 0.743 30.182 29.460 -0.034 0.000 1.396 156 W HN 0.300 nan 8.180 nan 0.000 0.573 157 D N 0.486 121.033 120.400 0.245 0.000 2.313 157 D HA 0.224 4.731 4.640 -0.221 0.000 0.239 157 D C 0.783 177.164 176.300 0.134 0.000 1.142 157 D CA -0.118 53.971 54.000 0.148 0.000 0.847 157 D CB 1.629 42.489 40.800 0.101 0.000 1.082 157 D HN 0.144 nan 8.370 nan 0.000 0.480 158 V N 4.342 124.328 119.914 0.119 0.000 2.233 158 V HA -0.276 3.711 4.120 -0.221 0.000 0.247 158 V C 2.794 178.938 176.094 0.083 0.000 1.050 158 V CA 2.705 65.075 62.300 0.116 0.000 1.010 158 V CB -1.196 30.754 31.823 0.212 0.000 0.637 158 V HN 0.763 nan 8.190 nan 0.000 0.444 159 K N 0.240 120.686 120.400 0.077 0.000 2.160 159 K HA -0.266 3.921 4.320 -0.221 0.000 0.206 159 K C 2.021 178.643 176.600 0.037 0.000 1.047 159 K CA 2.455 58.773 56.287 0.052 0.000 0.930 159 K CB -1.304 31.224 32.500 0.046 0.000 0.720 159 K HN 0.799 nan 8.250 nan 0.000 0.450 160 T N -5.811 108.771 114.554 0.047 0.000 2.985 160 T HA 0.397 4.614 4.350 -0.221 0.000 0.254 160 T C 1.716 176.443 174.700 0.046 0.000 1.021 160 T CA 1.112 63.236 62.100 0.040 0.000 0.957 160 T CB 0.471 69.363 68.868 0.041 0.000 1.047 160 T HN 1.422 nan 8.240 nan 0.000 0.511 161 G N 1.966 110.804 108.800 0.063 0.000 2.155 161 G HA2 -0.227 3.600 3.960 -0.221 0.000 0.257 161 G HA3 -0.227 3.600 3.960 -0.221 0.000 0.257 161 G C -0.038 174.990 174.900 0.213 0.000 0.983 161 G CA 0.105 45.246 45.100 0.068 0.000 0.676 161 G HN 0.586 nan 8.290 nan 0.000 0.528 162 K N -0.110 120.416 120.400 0.209 0.000 2.172 162 K HA 0.429 4.617 4.320 -0.221 0.000 0.276 162 K C 0.410 177.127 176.600 0.195 0.000 1.013 162 K CA -0.648 55.752 56.287 0.189 0.000 0.913 162 K CB 1.582 34.129 32.500 0.078 0.000 1.055 162 K HN 0.245 nan 8.250 nan 0.000 0.461 163 C N 5.859 125.154 119.300 -0.009 0.000 2.520 163 C HA 0.152 4.479 4.460 -0.221 0.000 0.369 163 C C 2.038 176.832 174.990 -0.327 0.000 1.244 163 C CA -0.471 58.224 59.018 -0.538 0.000 1.677 163 C CB -1.912 25.286 27.740 -0.904 0.000 2.324 163 C HN 0.786 nan 8.230 nan 0.000 0.557 164 L N 3.930 124.993 121.223 -0.266 0.000 2.023 164 L HA 0.082 4.289 4.340 -0.221 0.000 0.205 164 L C 1.330 178.090 176.870 -0.183 0.000 1.073 164 L CA 1.326 56.074 54.840 -0.154 0.000 0.745 164 L CB -0.327 41.688 42.059 -0.073 0.000 0.900 164 L HN 0.614 nan 8.230 nan 0.000 0.435 165 K N -1.002 119.251 120.400 -0.244 0.000 2.400 165 K HA 0.456 4.643 4.320 -0.221 0.000 0.246 165 K C -1.001 175.416 176.600 -0.306 0.000 0.995 165 K CA -0.512 55.644 56.287 -0.220 0.000 0.840 165 K CB 2.263 34.675 32.500 -0.147 0.000 1.293 165 K HN -0.259 nan 8.250 nan 0.000 0.445 166 T N 2.100 116.505 114.554 -0.249 0.000 3.077 166 T HA 0.285 4.503 4.350 -0.221 0.000 0.359 166 T C -0.379 174.189 174.700 -0.220 0.000 1.108 166 T CA -0.665 61.279 62.100 -0.259 0.000 1.170 166 T CB 0.012 68.744 68.868 -0.227 0.000 1.045 166 T HN 0.269 nan 8.240 nan 0.000 0.505 167 L N 4.331 125.372 121.223 -0.303 0.000 2.410 167 L HA 0.312 4.520 4.340 -0.221 0.000 0.273 167 L C -1.623 175.077 176.870 -0.284 0.000 1.144 167 L CA -1.885 52.721 54.840 -0.390 0.000 0.863 167 L CB 0.177 41.701 42.059 -0.892 0.000 1.140 167 L HN 0.267 nan 8.230 nan 0.000 0.463 168 P HA 0.097 nan 4.420 nan 0.000 0.230 168 P C 0.507 177.802 177.300 -0.008 0.000 1.791 168 P CA -0.115 62.955 63.100 -0.050 0.000 1.020 168 P CB 0.736 32.436 31.700 0.001 0.000 1.977 169 A N 1.461 124.223 122.820 -0.097 0.000 1.930 169 A HA -0.057 4.130 4.320 -0.221 0.000 0.217 169 A C 0.954 178.382 177.584 -0.260 0.000 1.175 169 A CA 1.170 53.164 52.037 -0.072 0.000 0.627 169 A CB -0.476 18.420 19.000 -0.173 0.000 0.815 169 A HN 0.460 nan 8.150 nan 0.000 0.443 170 H N -2.794 116.327 119.070 0.086 0.000 2.966 170 H HA 0.332 4.755 4.556 -0.222 0.000 0.330 170 H C -0.258 175.071 175.328 0.003 0.000 1.292 170 H CA 0.132 56.209 56.048 0.048 0.000 1.127 170 H CB 1.155 30.930 29.762 0.022 0.000 1.863 170 H HN 0.237 nan 8.280 nan 0.000 0.543 171 S N -0.196 115.579 115.700 0.124 0.000 2.602 171 S HA 0.266 4.603 4.470 -0.221 0.000 0.240 171 S C -0.159 174.434 174.600 -0.013 0.000 0.992 171 S CA -0.342 57.878 58.200 0.034 0.000 0.971 171 S CB 0.356 63.568 63.200 0.021 0.000 0.855 171 S HN 0.442 nan 8.310 nan 0.000 0.481 172 D N 0.804 121.194 120.400 -0.017 0.000 2.643 172 D HA 0.440 4.947 4.640 -0.221 0.000 0.283 172 D C -3.228 172.976 176.300 -0.160 0.000 1.242 172 D CA -1.533 52.397 54.000 -0.118 0.000 0.863 172 D CB 1.375 42.139 40.800 -0.059 0.000 1.382 172 D HN -0.106 nan 8.370 nan 0.000 0.444 173 P HA 0.046 nan 4.420 nan 0.000 0.267 173 P C -0.465 176.742 177.300 -0.156 0.000 1.201 173 P CA -0.154 62.780 63.100 -0.277 0.000 0.775 173 P CB 0.533 31.993 31.700 -0.400 0.000 0.854 174 V N 1.875 121.696 119.914 -0.155 0.000 2.370 174 V HA 0.155 4.142 4.120 -0.221 0.000 0.279 174 V C 1.269 177.290 176.094 -0.123 0.000 1.029 174 V CA 0.244 62.441 62.300 -0.172 0.000 0.870 174 V CB 0.863 32.644 31.823 -0.070 0.000 0.984 174 V HN 0.676 nan 8.190 nan 0.000 0.451 175 S N 2.663 118.273 115.700 -0.150 0.000 2.503 175 S HA 0.596 4.933 4.470 -0.221 0.000 0.215 175 S C 0.571 175.263 174.600 0.153 0.000 1.003 175 S CA 0.365 58.550 58.200 -0.025 0.000 0.910 175 S CB 0.496 63.587 63.200 -0.182 0.000 0.790 175 S HN 1.264 nan 8.310 nan 0.000 0.514 176 A N 0.677 123.505 122.820 0.013 0.000 2.608 176 A HA 0.701 4.888 4.320 -0.221 0.000 0.292 176 A C -1.235 176.337 177.584 -0.019 0.000 1.066 176 A CA -0.447 51.587 52.037 -0.005 0.000 0.676 176 A CB 1.342 20.221 19.000 -0.202 0.000 1.277 176 A HN 1.137 nan 8.150 nan 0.000 0.413 177 V N -0.778 119.158 119.914 0.036 0.000 2.891 177 V HA 0.845 4.832 4.120 -0.221 0.000 0.304 177 V C -0.888 175.292 176.094 0.145 0.000 1.171 177 V CA -0.397 61.927 62.300 0.039 0.000 0.943 177 V CB 1.506 33.343 31.823 0.025 0.000 1.037 177 V HN 1.357 nan 8.190 nan 0.000 0.427 178 H N 3.096 122.150 119.070 -0.027 0.000 3.087 178 H HA 0.577 4.996 4.556 -0.228 0.000 0.348 178 H C -1.838 173.597 175.328 0.178 0.000 1.092 178 H CA -0.503 55.620 56.048 0.124 0.000 1.285 178 H CB 1.953 31.807 29.762 0.153 0.000 1.875 178 H HN 0.654 nan 8.280 nan 0.000 0.512 179 F N 2.654 122.563 119.950 -0.068 0.000 2.378 179 F HA 0.086 4.479 4.527 -0.224 0.000 0.319 179 F C 1.224 176.817 175.800 -0.345 0.000 1.155 179 F CA -0.087 57.859 58.000 -0.090 0.000 1.157 179 F CB 0.635 39.610 39.000 -0.041 0.000 1.252 179 F HN 0.618 nan 8.300 nan 0.000 0.550 180 N N 0.565 119.122 118.700 -0.238 0.000 2.530 180 N HA 0.229 4.836 4.740 -0.221 0.000 0.283 180 N C 0.847 176.187 175.510 -0.284 0.000 1.238 180 N CA -0.732 51.913 53.050 -0.675 0.000 0.971 180 N CB 0.281 37.962 38.487 -1.343 0.000 1.195 180 N HN 0.606 nan 8.380 nan 0.000 0.583 181 R N -0.794 119.552 120.500 -0.257 0.000 2.198 181 R HA -0.235 3.972 4.340 -0.221 0.000 0.258 181 R C -0.379 175.874 176.300 -0.080 0.000 1.173 181 R CA 2.554 58.587 56.100 -0.112 0.000 0.991 181 R CB -0.361 29.883 30.300 -0.093 0.000 0.879 181 R HN 0.856 nan 8.270 nan 0.000 0.460 182 D N -3.238 117.103 120.400 -0.098 0.000 2.563 182 D HA 0.147 4.654 4.640 -0.221 0.000 0.237 182 D C 0.765 177.033 176.300 -0.052 0.000 1.282 182 D CA 0.442 54.405 54.000 -0.062 0.000 0.816 182 D CB 0.520 41.290 40.800 -0.050 0.000 1.066 182 D HN 0.269 nan 8.370 nan 0.000 0.501 183 G N 0.652 109.427 108.800 -0.041 0.000 2.168 183 G HA2 -0.382 3.445 3.960 -0.221 0.000 0.263 183 G HA3 -0.382 3.445 3.960 -0.221 0.000 0.263 183 G C 1.243 176.216 174.900 0.122 0.000 0.977 183 G CA 0.940 46.040 45.100 0.001 0.000 0.659 183 G HN 0.761 nan 8.290 nan 0.000 0.533 184 S N -1.101 114.632 115.700 0.054 0.000 2.461 184 S HA 0.487 4.824 4.470 -0.221 0.000 0.228 184 S C 0.910 175.565 174.600 0.091 0.000 1.005 184 S CA 0.707 58.944 58.200 0.060 0.000 0.942 184 S CB 0.306 63.512 63.200 0.011 0.000 0.776 184 S HN 0.598 nan 8.310 nan 0.000 0.514 185 L N 0.964 122.226 121.223 0.064 0.000 2.370 185 L HA 0.640 4.847 4.340 -0.221 0.000 0.266 185 L C -1.005 175.949 176.870 0.140 0.000 1.002 185 L CA -0.900 53.981 54.840 0.068 0.000 0.818 185 L CB 2.162 44.173 42.059 -0.079 0.000 1.325 185 L HN 0.145 nan 8.230 nan 0.000 0.418 186 I N 2.234 122.892 120.570 0.147 0.000 2.474 186 I HA 0.446 4.483 4.170 -0.221 0.000 0.294 186 I C -0.568 175.677 176.117 0.214 0.000 1.005 186 I CA -0.837 60.489 61.300 0.043 0.000 1.113 186 I CB 2.449 40.334 38.000 -0.191 0.000 1.289 186 I HN 0.209 nan 8.210 nan 0.000 0.436 187 V N 5.690 125.673 119.914 0.115 0.000 2.547 187 V HA 0.748 4.735 4.120 -0.221 0.000 0.299 187 V C -0.192 175.910 176.094 0.015 0.000 1.040 187 V CA 0.028 62.292 62.300 -0.061 0.000 0.913 187 V CB 1.966 33.452 31.823 -0.562 0.000 0.992 187 V HN 0.891 nan 8.190 nan 0.000 0.449 188 S N 4.311 120.081 115.700 0.117 0.000 2.570 188 S HA 0.904 5.241 4.470 -0.221 0.000 0.286 188 S C -0.637 173.999 174.600 0.059 0.000 1.099 188 S CA -0.080 58.205 58.200 0.142 0.000 0.913 188 S CB 2.044 65.460 63.200 0.360 0.000 1.085 188 S HN 1.578 nan 8.310 nan 0.000 0.480 189 S N 0.550 116.173 115.700 -0.129 0.000 2.627 189 S HA 0.899 5.237 4.470 -0.221 0.000 0.283 189 S C -0.648 173.640 174.600 -0.520 0.000 1.127 189 S CA -0.614 57.420 58.200 -0.276 0.000 0.863 189 S CB 1.431 64.480 63.200 -0.253 0.000 1.121 189 S HN 1.625 nan 8.310 nan 0.000 0.479 190 S N -0.597 114.806 115.700 -0.496 0.000 2.565 190 S HA 0.485 4.822 4.470 -0.221 0.000 0.269 190 S C -0.684 173.742 174.600 -0.290 0.000 1.153 190 S CA -0.653 57.269 58.200 -0.464 0.000 0.835 190 S CB 0.474 63.277 63.200 -0.661 0.000 1.122 190 S HN 0.670 nan 8.310 nan 0.000 0.462 191 Y N 1.525 121.684 120.300 -0.235 0.000 2.651 191 Y HA -0.069 4.348 4.550 -0.221 0.000 0.293 191 Y C 1.948 177.775 175.900 -0.121 0.000 1.151 191 Y CA 1.599 59.598 58.100 -0.169 0.000 1.362 191 Y CB -0.112 38.236 38.460 -0.187 0.000 0.973 191 Y HN 0.780 nan 8.280 nan 0.000 0.561 192 D N -1.493 118.909 120.400 0.005 0.000 2.336 192 D HA 0.071 4.578 4.640 -0.221 0.000 0.229 192 D C 1.863 178.169 176.300 0.010 0.000 1.061 192 D CA 0.830 54.844 54.000 0.023 0.000 0.875 192 D CB -0.279 40.560 40.800 0.065 0.000 0.904 192 D HN 0.300 nan 8.370 nan 0.000 0.525 193 G N -0.296 108.485 108.800 -0.031 0.000 2.195 193 G HA2 -0.241 3.586 3.960 -0.221 0.000 0.246 193 G HA3 -0.241 3.586 3.960 -0.221 0.000 0.246 193 G C 0.053 174.926 174.900 -0.046 0.000 0.984 193 G CA 0.336 45.414 45.100 -0.037 0.000 0.633 193 G HN 0.414 nan 8.290 nan 0.000 0.525 194 L N 0.351 121.564 121.223 -0.016 0.000 2.331 194 L HA 0.675 4.882 4.340 -0.221 0.000 0.275 194 L C 0.184 177.043 176.870 -0.018 0.000 1.022 194 L CA -1.142 53.699 54.840 0.002 0.000 0.812 194 L CB 1.980 44.098 42.059 0.099 0.000 1.257 194 L HN 0.158 nan 8.230 nan 0.000 0.435 195 C N 2.070 121.295 119.300 -0.125 0.000 2.319 195 C HA 0.600 4.927 4.460 -0.221 0.000 0.323 195 C C 0.235 175.149 174.990 -0.126 0.000 1.277 195 C CA -0.766 58.166 59.018 -0.144 0.000 1.517 195 C CB 0.922 28.450 27.740 -0.354 0.000 2.206 195 C HN 0.774 nan 8.230 nan 0.000 0.486 196 R N 2.505 122.994 120.500 -0.019 0.000 2.711 196 R HA 0.740 4.947 4.340 -0.221 0.000 0.284 196 R C -0.888 175.268 176.300 -0.240 0.000 0.968 196 R CA -0.604 55.365 56.100 -0.218 0.000 0.924 196 R CB 1.457 31.527 30.300 -0.382 0.000 1.162 196 R HN 0.562 nan 8.270 nan 0.000 0.465 197 I N 1.668 122.001 120.570 -0.395 0.000 2.441 197 I HA 0.363 4.400 4.170 -0.221 0.000 0.295 197 I C -0.879 175.003 176.117 -0.391 0.000 0.994 197 I CA -0.653 60.524 61.300 -0.205 0.000 1.144 197 I CB 1.458 39.447 38.000 -0.018 0.000 1.314 197 I HN 0.508 nan 8.210 nan 0.000 0.445 198 W N 3.401 124.697 121.300 -0.006 0.000 2.736 198 W HA 0.337 4.863 4.660 -0.223 0.000 0.335 198 W C 0.100 176.628 176.519 0.014 0.000 1.059 198 W CA -0.582 56.759 57.345 -0.007 0.000 1.226 198 W CB 0.882 30.320 29.460 -0.036 0.000 1.416 198 W HN 0.362 nan 8.180 nan 0.000 0.505 199 D N 1.500 122.041 120.400 0.235 0.000 2.325 199 D HA 0.051 4.558 4.640 -0.221 0.000 0.251 199 D C 0.875 177.280 176.300 0.175 0.000 1.196 199 D CA 0.444 54.544 54.000 0.167 0.000 0.866 199 D CB 1.467 42.338 40.800 0.119 0.000 1.101 199 D HN 0.402 nan 8.370 nan 0.000 0.476 200 T N 3.109 117.762 114.554 0.165 0.000 2.788 200 T HA -0.129 4.088 4.350 -0.221 0.000 0.268 200 T C 1.796 176.570 174.700 0.124 0.000 1.044 200 T CA 1.327 63.532 62.100 0.175 0.000 1.139 200 T CB 0.080 69.106 68.868 0.263 0.000 0.867 200 T HN 0.574 nan 8.240 nan 0.000 0.454 201 A N 1.820 124.700 122.820 0.101 0.000 1.873 201 A HA -0.066 4.122 4.320 -0.221 0.000 0.215 201 A C 2.580 180.200 177.584 0.059 0.000 1.186 201 A CA 2.046 54.125 52.037 0.070 0.000 0.616 201 A CB -0.682 18.352 19.000 0.057 0.000 0.823 201 A HN 0.593 nan 8.150 nan 0.000 0.442 202 S N -2.705 113.037 115.700 0.070 0.000 2.483 202 S HA 0.394 4.731 4.470 -0.221 0.000 0.221 202 S C 1.464 176.108 174.600 0.074 0.000 1.030 202 S CA 1.194 59.431 58.200 0.061 0.000 0.925 202 S CB -0.046 63.190 63.200 0.060 0.000 0.795 202 S HN 1.986 nan 8.310 nan 0.000 0.511 203 G N 1.062 109.930 108.800 0.113 0.000 2.136 203 G HA2 -0.265 3.562 3.960 -0.221 0.000 0.242 203 G HA3 -0.265 3.562 3.960 -0.221 0.000 0.242 203 G C -0.231 174.835 174.900 0.276 0.000 0.989 203 G CA 0.244 45.429 45.100 0.142 0.000 0.682 203 G HN 0.760 nan 8.290 nan 0.000 0.522 204 Q N -0.248 119.689 119.800 0.228 0.000 2.261 204 Q HA 0.467 4.674 4.340 -0.221 0.000 0.252 204 Q C 0.601 176.679 176.000 0.131 0.000 0.915 204 Q CA -0.555 55.355 55.803 0.178 0.000 0.915 204 Q CB 1.016 29.801 28.738 0.079 0.000 1.204 204 Q HN 0.539 nan 8.270 nan 0.000 0.421 205 C N 6.509 125.753 119.300 -0.093 0.000 2.520 205 C HA 0.216 4.543 4.460 -0.221 0.000 0.369 205 C C 1.380 176.162 174.990 -0.346 0.000 1.244 205 C CA -0.404 58.236 59.018 -0.629 0.000 1.677 205 C CB -1.519 25.668 27.740 -0.922 0.000 2.324 205 C HN 0.977 nan 8.230 nan 0.000 0.557 206 L N 3.663 124.724 121.223 -0.270 0.000 2.446 206 L HA 0.258 4.465 4.340 -0.221 0.000 0.219 206 L C 0.970 177.772 176.870 -0.113 0.000 1.116 206 L CA 0.776 55.550 54.840 -0.110 0.000 0.844 206 L CB -0.416 41.656 42.059 0.022 0.000 0.970 206 L HN 0.636 nan 8.230 nan 0.000 0.457 207 K N -0.823 119.458 120.400 -0.199 0.000 2.580 207 K HA 0.305 4.492 4.320 -0.221 0.000 0.258 207 K C -1.297 175.168 176.600 -0.224 0.000 0.936 207 K CA -0.241 55.961 56.287 -0.142 0.000 0.852 207 K CB 2.259 34.759 32.500 0.000 0.000 1.329 207 K HN -0.317 nan 8.250 nan 0.000 0.430 208 T N 3.355 117.798 114.554 -0.185 0.000 2.792 208 T HA 0.437 4.654 4.350 -0.221 0.000 0.280 208 T C -0.582 174.025 174.700 -0.155 0.000 0.990 208 T CA -0.628 61.359 62.100 -0.188 0.000 0.960 208 T CB 0.521 69.290 68.868 -0.165 0.000 0.939 208 T HN 0.272 nan 8.240 nan 0.000 0.439 209 L N 4.857 125.940 121.223 -0.233 0.000 2.260 209 L HA 0.466 4.674 4.340 -0.221 0.000 0.289 209 L C -0.420 176.305 176.870 -0.241 0.000 1.057 209 L CA -0.760 53.868 54.840 -0.353 0.000 0.811 209 L CB 0.453 41.994 42.059 -0.863 0.000 1.184 209 L HN 0.391 nan 8.230 nan 0.000 0.429 210 I N 2.321 122.882 120.570 -0.015 0.000 2.378 210 I HA 0.295 4.332 4.170 -0.221 0.000 0.291 210 I C 0.197 176.492 176.117 0.296 0.000 0.992 210 I CA -0.308 61.042 61.300 0.084 0.000 1.154 210 I CB 1.544 39.577 38.000 0.056 0.000 1.315 210 I HN 0.518 nan 8.210 nan 0.000 0.448 211 D N 3.242 123.817 120.400 0.291 0.000 2.312 211 D HA 0.152 4.659 4.640 -0.221 0.000 0.290 211 D C 0.665 177.043 176.300 0.129 0.000 1.170 211 D CA 0.290 54.467 54.000 0.295 0.000 1.085 211 D CB 0.928 41.897 40.800 0.282 0.000 1.154 211 D HN 0.438 nan 8.370 nan 0.000 0.535 212 D N -1.179 119.268 120.400 0.077 0.000 2.380 212 D HA 0.070 4.578 4.640 -0.221 0.000 0.212 212 D C 0.474 176.793 176.300 0.032 0.000 1.021 212 D CA 0.449 54.472 54.000 0.038 0.000 0.884 212 D CB 0.360 41.168 40.800 0.013 0.000 1.001 212 D HN 0.235 nan 8.370 nan 0.000 0.506 213 D N -0.039 120.383 120.400 0.037 0.000 2.469 213 D HA 0.063 4.570 4.640 -0.221 0.000 0.240 213 D C -0.379 175.936 176.300 0.025 0.000 1.087 213 D CA 0.044 54.059 54.000 0.024 0.000 0.876 213 D CB 0.681 41.490 40.800 0.015 0.000 1.160 213 D HN 0.063 nan 8.370 nan 0.000 0.497 214 N N 1.348 120.071 118.700 0.038 0.000 2.708 214 N HA -0.119 4.488 4.740 -0.221 0.000 0.255 214 N C -2.702 172.811 175.510 0.005 0.000 1.046 214 N CA -0.184 52.881 53.050 0.024 0.000 0.715 214 N CB -0.544 37.953 38.487 0.017 0.000 0.895 214 N HN 0.233 nan 8.380 nan 0.000 0.545 215 P HA 0.239 nan 4.420 nan 0.000 0.274 215 P C -2.384 174.889 177.300 -0.045 0.000 1.237 215 P CA -1.052 62.040 63.100 -0.015 0.000 0.793 215 P CB 0.309 32.001 31.700 -0.014 0.000 0.977 216 P HA -0.035 nan 4.420 nan 0.000 0.265 216 P C -0.668 176.496 177.300 -0.227 0.000 1.187 216 P CA 0.452 63.470 63.100 -0.136 0.000 0.766 216 P CB 0.175 31.809 31.700 -0.110 0.000 0.820 217 V N 3.042 122.791 119.914 -0.275 0.000 2.364 217 V HA 0.134 4.121 4.120 -0.221 0.000 0.272 217 V C 1.252 177.133 176.094 -0.355 0.000 1.036 217 V CA 0.353 62.503 62.300 -0.250 0.000 0.880 217 V CB 0.823 32.527 31.823 -0.197 0.000 0.991 217 V HN 0.679 nan 8.190 nan 0.000 0.460 218 S N 3.678 119.221 115.700 -0.261 0.000 2.512 218 S HA 0.342 4.679 4.470 -0.221 0.000 0.216 218 S C -0.162 174.433 174.600 -0.009 0.000 1.006 218 S CA -0.088 57.965 58.200 -0.246 0.000 0.915 218 S CB 0.237 63.324 63.200 -0.188 0.000 0.824 218 S HN 0.575 nan 8.310 nan 0.000 0.497 219 F N 0.101 119.944 119.950 -0.177 0.000 2.678 219 F HA 0.691 5.082 4.527 -0.227 0.000 0.308 219 F C -1.790 173.940 175.800 -0.117 0.000 1.118 219 F CA -0.959 56.946 58.000 -0.158 0.000 0.959 219 F CB 1.791 40.693 39.000 -0.163 0.000 1.305 219 F HN -0.052 nan 8.300 nan 0.000 0.443 220 V N 4.814 124.026 119.914 -1.170 0.000 3.048 220 V HA 0.743 4.730 4.120 -0.221 0.000 0.303 220 V C -1.875 173.614 176.094 -1.008 0.000 1.214 220 V CA -0.469 61.338 62.300 -0.822 0.000 0.984 220 V CB 2.230 33.788 31.823 -0.441 0.000 1.054 220 V HN 0.991 nan 8.190 nan 0.000 0.430 221 K N 4.147 124.255 120.400 -0.488 0.000 2.572 221 K HA 0.495 4.682 4.320 -0.221 0.000 0.263 221 K C -1.824 174.886 176.600 0.185 0.000 0.932 221 K CA -0.607 55.568 56.287 -0.187 0.000 0.838 221 K CB 1.577 34.016 32.500 -0.100 0.000 1.366 221 K HN 0.483 nan 8.250 nan 0.000 0.425 222 F N 1.701 121.956 119.950 0.507 0.000 2.450 222 F HA 0.158 4.550 4.527 -0.224 0.000 0.339 222 F C 1.144 177.132 175.800 0.313 0.000 1.146 222 F CA 0.351 58.580 58.000 0.383 0.000 1.267 222 F CB 1.142 40.304 39.000 0.271 0.000 1.178 222 F HN 0.521 nan 8.300 nan 0.000 0.585 223 S N 2.209 118.064 115.700 0.258 0.000 2.593 223 S HA 0.206 4.543 4.470 -0.221 0.000 0.269 223 S C -1.959 172.609 174.600 -0.054 0.000 1.334 223 S CA -1.046 56.905 58.200 -0.415 0.000 1.015 223 S CB 0.990 63.966 63.200 -0.373 0.000 0.912 223 S HN 0.377 nan 8.310 nan 0.000 0.541 224 P HA -0.147 nan 4.420 nan 0.000 0.217 224 P C 0.865 178.174 177.300 0.015 0.000 1.148 224 P CA 1.501 64.616 63.100 0.025 0.000 0.828 224 P CB -0.230 31.478 31.700 0.013 0.000 0.783 225 N N -2.041 116.659 118.700 -0.001 0.000 2.336 225 N HA 0.095 4.702 4.740 -0.221 0.000 0.189 225 N C 1.318 176.816 175.510 -0.021 0.000 1.113 225 N CA 0.819 53.871 53.050 0.004 0.000 0.858 225 N CB -0.772 37.734 38.487 0.032 0.000 0.970 225 N HN 0.181 nan 8.380 nan 0.000 0.471 226 G N 0.569 109.361 108.800 -0.013 0.000 2.253 226 G HA2 -0.394 3.433 3.960 -0.221 0.000 0.251 226 G HA3 -0.394 3.433 3.960 -0.221 0.000 0.251 226 G C 1.031 175.960 174.900 0.048 0.000 0.998 226 G CA 0.569 45.608 45.100 -0.102 0.000 0.621 226 G HN 0.449 nan 8.290 nan 0.000 0.524 227 K N -0.822 119.594 120.400 0.026 0.000 2.211 227 K HA 0.122 4.309 4.320 -0.221 0.000 0.203 227 K C 0.773 177.221 176.600 -0.254 0.000 1.050 227 K CA 1.093 57.293 56.287 -0.144 0.000 0.945 227 K CB -0.038 32.267 32.500 -0.325 0.000 0.732 227 K HN 0.573 nan 8.250 nan 0.000 0.451 228 Y N -0.750 119.693 120.300 0.239 0.000 2.686 228 Y HA 0.535 4.951 4.550 -0.224 0.000 0.330 228 Y C -0.118 175.992 175.900 0.349 0.000 1.082 228 Y CA -1.300 56.973 58.100 0.289 0.000 1.158 228 Y CB 1.386 39.986 38.460 0.232 0.000 1.333 228 Y HN -0.266 nan 8.280 nan 0.000 0.519 229 I N 1.770 122.663 120.570 0.537 0.000 2.644 229 I HA 0.265 4.302 4.170 -0.221 0.000 0.291 229 I C -1.785 174.586 176.117 0.423 0.000 1.180 229 I CA -0.748 60.754 61.300 0.335 0.000 1.040 229 I CB 2.345 40.398 38.000 0.088 0.000 1.255 229 I HN 0.326 nan 8.210 nan 0.000 0.422 230 L N 6.964 128.403 121.223 0.361 0.000 2.313 230 L HA 0.955 5.162 4.340 -0.221 0.000 0.283 230 L C -0.791 176.149 176.870 0.117 0.000 1.013 230 L CA 0.024 55.022 54.840 0.264 0.000 0.816 230 L CB 1.509 43.610 42.059 0.070 0.000 1.236 230 L HN 0.655 nan 8.230 nan 0.000 0.419 231 A N 4.365 127.278 122.820 0.155 0.000 2.381 231 A HA 0.913 5.100 4.320 -0.221 0.000 0.299 231 A C -0.751 176.908 177.584 0.124 0.000 1.049 231 A CA -0.111 51.971 52.037 0.074 0.000 0.715 231 A CB 1.254 20.253 19.000 -0.001 0.000 1.222 231 A HN 1.174 nan 8.150 nan 0.000 0.428 232 A N 1.333 124.230 122.820 0.130 0.000 2.303 232 A HA 0.888 5.076 4.320 -0.221 0.000 0.317 232 A C 0.072 177.686 177.584 0.050 0.000 1.149 232 A CA -0.210 51.903 52.037 0.127 0.000 0.822 232 A CB 1.081 20.194 19.000 0.187 0.000 1.131 232 A HN 1.443 nan 8.150 nan 0.000 0.493 233 T N 1.747 116.322 114.554 0.035 0.000 2.993 233 T HA 0.385 4.602 4.350 -0.221 0.000 0.312 233 T C -0.101 174.579 174.700 -0.033 0.000 1.115 233 T CA -0.572 61.518 62.100 -0.017 0.000 1.027 233 T CB 0.436 69.309 68.868 0.007 0.000 1.116 233 T HN 0.499 nan 8.240 nan 0.000 0.464 234 L N 4.289 125.474 121.223 -0.064 0.000 3.062 234 L HA 0.172 4.380 4.340 -0.221 0.000 0.264 234 L C 0.573 177.415 176.870 -0.048 0.000 1.242 234 L CA 0.488 55.294 54.840 -0.056 0.000 1.072 234 L CB -0.740 41.284 42.059 -0.059 0.000 1.420 234 L HN 0.646 nan 8.230 nan 0.000 0.412 235 D N -2.019 118.350 120.400 -0.050 0.000 2.623 235 D HA 0.007 4.514 4.640 -0.221 0.000 0.252 235 D C 0.301 176.550 176.300 -0.086 0.000 1.294 235 D CA -0.537 53.432 54.000 -0.052 0.000 0.824 235 D CB -0.098 40.684 40.800 -0.030 0.000 1.070 235 D HN 0.096 nan 8.370 nan 0.000 0.487 236 N N -0.327 118.288 118.700 -0.141 0.000 2.776 236 N HA -0.125 4.482 4.740 -0.221 0.000 0.250 236 N C -0.828 174.521 175.510 -0.268 0.000 1.112 236 N CA 1.058 53.923 53.050 -0.308 0.000 0.733 236 N CB -1.755 36.575 38.487 -0.263 0.000 1.097 236 N HN 0.328 nan 8.380 nan 0.000 0.558 237 T N 0.863 115.363 114.554 -0.091 0.000 2.893 237 T HA 0.717 4.934 4.350 -0.221 0.000 0.291 237 T C 0.285 175.032 174.700 0.078 0.000 1.028 237 T CA -0.481 61.626 62.100 0.012 0.000 0.995 237 T CB 2.422 71.287 68.868 -0.005 0.000 1.051 237 T HN 0.059 nan 8.240 nan 0.000 0.470 238 L N 2.502 123.761 121.223 0.060 0.000 2.346 238 L HA 0.640 4.847 4.340 -0.221 0.000 0.274 238 L C -0.330 176.574 176.870 0.057 0.000 1.007 238 L CA -0.841 54.026 54.840 0.045 0.000 0.818 238 L CB 1.817 43.815 42.059 -0.102 0.000 1.284 238 L HN 0.436 nan 8.230 nan 0.000 0.424 239 K N 2.832 123.315 120.400 0.138 0.000 2.422 239 K HA 0.574 4.761 4.320 -0.221 0.000 0.251 239 K C -1.531 175.219 176.600 0.249 0.000 0.933 239 K CA -0.797 55.552 56.287 0.103 0.000 0.798 239 K CB 2.857 35.430 32.500 0.122 0.000 1.238 239 K HN 0.209 nan 8.250 nan 0.000 0.428 240 L N 2.658 123.967 121.223 0.144 0.000 2.272 240 L HA 0.499 4.706 4.340 -0.221 0.000 0.289 240 L C -1.758 175.245 176.870 0.221 0.000 1.032 240 L CA -0.045 54.968 54.840 0.289 0.000 0.810 240 L CB 0.360 42.588 42.059 0.281 0.000 1.205 240 L HN 0.520 nan 8.230 nan 0.000 0.422 241 W N 3.821 125.246 121.300 0.207 0.000 2.520 241 W HA 0.346 4.872 4.660 -0.224 0.000 0.323 241 W C -0.030 176.666 176.519 0.296 0.000 1.062 241 W CA -0.532 56.927 57.345 0.190 0.000 1.215 241 W CB 1.057 30.593 29.460 0.127 0.000 1.340 241 W HN 0.487 nan 8.180 nan 0.000 0.516 242 D N 2.797 123.459 120.400 0.436 0.000 2.339 242 D HA -0.083 4.424 4.640 -0.221 0.000 0.256 242 D C 0.673 177.120 176.300 0.245 0.000 1.214 242 D CA -0.116 54.058 54.000 0.290 0.000 0.877 242 D CB 0.739 41.639 40.800 0.166 0.000 1.111 242 D HN 0.618 nan 8.370 nan 0.000 0.478 243 Y N 4.202 124.569 120.300 0.112 0.000 2.181 243 Y HA -0.273 4.145 4.550 -0.219 0.000 0.288 243 Y C 2.241 178.183 175.900 0.069 0.000 1.146 243 Y CA 2.145 60.314 58.100 0.115 0.000 1.164 243 Y CB -0.016 38.538 38.460 0.158 0.000 0.982 243 Y HN 0.483 nan 8.280 nan 0.000 0.515 244 S N 0.922 116.356 115.700 -0.442 0.000 2.361 244 S HA -0.205 4.133 4.470 -0.221 0.000 0.214 244 S C 2.236 176.694 174.600 -0.237 0.000 1.034 244 S CA 1.723 59.641 58.200 -0.470 0.000 1.025 244 S CB -1.371 61.670 63.200 -0.264 0.000 0.996 244 S HN 0.524 nan 8.310 nan 0.000 0.422 245 K N 1.140 121.474 120.400 -0.109 0.000 2.362 245 K HA 0.184 4.371 4.320 -0.221 0.000 0.202 245 K C 1.678 178.279 176.600 0.003 0.000 1.045 245 K CA 1.404 57.664 56.287 -0.045 0.000 0.936 245 K CB -2.040 30.452 32.500 -0.014 0.000 0.747 245 K HN 1.762 nan 8.250 nan 0.000 0.467 246 G N 0.984 109.810 108.800 0.044 0.000 2.338 246 G HA2 -0.301 3.526 3.960 -0.221 0.000 0.296 246 G HA3 -0.301 3.526 3.960 -0.221 0.000 0.296 246 G C -0.098 174.960 174.900 0.264 0.000 1.040 246 G CA 0.732 45.936 45.100 0.174 0.000 1.004 246 G HN 1.100 nan 8.290 nan 0.000 0.509 247 K N -1.203 119.311 120.400 0.191 0.000 2.427 247 K HA 0.620 4.808 4.320 -0.221 0.000 0.252 247 K C 0.143 176.578 176.600 -0.274 0.000 0.931 247 K CA -0.926 55.349 56.287 -0.020 0.000 0.793 247 K CB 1.635 34.110 32.500 -0.042 0.000 1.211 247 K HN 0.466 nan 8.250 nan 0.000 0.426 248 C N 5.467 124.287 119.300 -0.801 0.000 2.627 248 C HA 0.206 4.534 4.460 -0.221 0.000 0.404 248 C C 1.344 176.052 174.990 -0.471 0.000 1.340 248 C CA -0.451 57.934 59.018 -1.056 0.000 1.758 248 C CB -1.528 25.435 27.740 -1.296 0.000 2.501 248 C HN 0.953 nan 8.230 nan 0.000 0.588 249 L N 4.366 125.400 121.223 -0.316 0.000 2.276 249 L HA 0.258 4.466 4.340 -0.221 0.000 0.194 249 L C 1.175 177.920 176.870 -0.209 0.000 1.099 249 L CA 0.677 55.416 54.840 -0.168 0.000 0.800 249 L CB -0.621 41.419 42.059 -0.031 0.000 0.994 249 L HN 0.559 nan 8.230 nan 0.000 0.475 250 K N 0.584 120.840 120.400 -0.239 0.000 2.166 250 K HA 0.474 4.661 4.320 -0.221 0.000 0.245 250 K C -0.810 175.457 176.600 -0.556 0.000 0.967 250 K CA -0.222 55.821 56.287 -0.407 0.000 0.863 250 K CB 2.073 34.295 32.500 -0.462 0.000 1.107 250 K HN -0.084 nan 8.250 nan 0.000 0.436 251 T N 1.838 115.976 114.554 -0.695 0.000 2.881 251 T HA 0.496 4.713 4.350 -0.221 0.000 0.290 251 T C -1.409 172.849 174.700 -0.736 0.000 1.000 251 T CA -0.579 61.173 62.100 -0.580 0.000 0.978 251 T CB 0.393 69.082 68.868 -0.300 0.000 0.997 251 T HN 0.264 nan 8.240 nan 0.000 0.443 252 Y N 2.016 122.117 120.300 -0.332 0.000 2.331 252 Y HA 0.609 5.029 4.550 -0.218 0.000 0.334 252 Y C 0.903 176.555 175.900 -0.413 0.000 0.960 252 Y CA -0.890 56.825 58.100 -0.641 0.000 1.130 252 Y CB 1.742 39.375 38.460 -1.378 0.000 1.164 252 Y HN 0.742 nan 8.280 nan 0.000 0.458 253 T N -1.803 112.832 114.554 0.136 0.000 2.669 253 T HA 0.792 5.009 4.350 -0.221 0.000 0.283 253 T C 0.650 175.717 174.700 0.612 0.000 1.019 253 T CA -0.409 61.901 62.100 0.350 0.000 1.039 253 T CB 1.658 70.617 68.868 0.150 0.000 1.374 253 T HN 1.061 nan 8.240 nan 0.000 0.523 254 G N 0.392 109.420 108.800 0.380 0.000 2.316 254 G HA2 -0.076 3.751 3.960 -0.221 0.000 0.203 254 G HA3 -0.076 3.751 3.960 -0.221 0.000 0.203 254 G C 0.225 175.180 174.900 0.092 0.000 0.999 254 G CA 0.276 45.548 45.100 0.288 0.000 0.649 254 G HN 1.362 nan 8.290 nan 0.000 0.489 255 H N 0.419 119.311 119.070 -0.297 0.000 2.497 255 H HA 0.829 5.254 4.556 -0.219 0.000 0.331 255 H C -0.602 174.619 175.328 -0.178 0.000 1.457 255 H CA -0.513 55.158 56.048 -0.628 0.000 1.459 255 H CB 0.906 30.127 29.762 -0.901 0.000 1.728 255 H HN 0.096 nan 8.280 nan 0.000 0.691 256 K N 0.852 121.155 120.400 -0.162 0.000 2.413 256 K HA 0.239 4.426 4.320 -0.221 0.000 0.257 256 K C -1.194 175.361 176.600 -0.075 0.000 0.946 256 K CA -0.645 55.570 56.287 -0.120 0.000 0.823 256 K CB 0.807 33.312 32.500 0.007 0.000 1.109 256 K HN 0.735 nan 8.250 nan 0.000 0.427 257 N N 3.110 121.735 118.700 -0.125 0.000 2.747 257 N HA 0.141 4.749 4.740 -0.221 0.000 0.262 257 N C -0.832 174.653 175.510 -0.041 0.000 1.261 257 N CA -0.085 52.946 53.050 -0.032 0.000 0.809 257 N CB 0.825 39.301 38.487 -0.018 0.000 1.450 257 N HN 0.649 nan 8.380 nan 0.000 0.560 258 E N 1.023 121.216 120.200 -0.012 0.000 2.665 258 E HA 0.193 4.410 4.350 -0.221 0.000 0.225 258 E C 0.861 177.430 176.600 -0.051 0.000 0.922 258 E CA 0.244 56.625 56.400 -0.032 0.000 1.242 258 E CB 0.928 30.609 29.700 -0.031 0.000 1.197 258 E HN 0.499 nan 8.360 nan 0.000 0.581 259 K N 0.140 120.486 120.400 -0.090 0.000 2.556 259 K HA 0.251 4.438 4.320 -0.221 0.000 0.201 259 K C 0.077 176.457 176.600 -0.367 0.000 1.423 259 K CA 0.338 56.448 56.287 -0.295 0.000 1.010 259 K CB 0.360 32.540 32.500 -0.532 0.000 1.409 259 K HN -0.009 nan 8.250 nan 0.000 0.538 260 Y N -0.359 119.996 120.300 0.092 0.000 2.487 260 Y HA 0.452 4.869 4.550 -0.221 0.000 0.337 260 Y C 0.269 176.227 175.900 0.097 0.000 1.076 260 Y CA -1.885 56.284 58.100 0.116 0.000 1.115 260 Y CB 1.699 40.212 38.460 0.089 0.000 1.235 260 Y HN 0.099 nan 8.280 nan 0.000 0.468 261 C N 4.565 124.051 119.300 0.311 0.000 2.345 261 C HA 0.395 4.722 4.460 -0.221 0.000 0.349 261 C C 0.330 175.340 174.990 0.035 0.000 1.130 261 C CA -0.873 58.249 59.018 0.172 0.000 1.574 261 C CB -2.522 25.414 27.740 0.328 0.000 2.108 261 C HN 0.477 nan 8.230 nan 0.000 0.516 262 I N 3.868 124.434 120.570 -0.006 0.000 2.315 262 I HA 0.291 4.328 4.170 -0.221 0.000 0.291 262 I C 0.221 176.133 176.117 -0.341 0.000 1.006 262 I CA -0.222 61.042 61.300 -0.060 0.000 1.265 262 I CB 0.576 38.600 38.000 0.041 0.000 1.387 262 I HN 0.414 nan 8.210 nan 0.000 0.475 263 F N 4.644 124.314 119.950 -0.467 0.000 2.589 263 F HA 0.349 4.746 4.527 -0.217 0.000 0.352 263 F C 0.882 176.209 175.800 -0.790 0.000 1.168 263 F CA 0.360 57.751 58.000 -1.015 0.000 1.353 263 F CB 0.423 39.088 39.000 -0.559 0.000 1.116 263 F HN 0.486 nan 8.300 nan 0.000 0.608 264 A N 2.172 124.517 122.820 -0.792 0.000 2.569 264 A HA 0.776 4.964 4.320 -0.221 0.000 0.290 264 A C -1.138 176.440 177.584 -0.010 0.000 1.136 264 A CA -0.874 51.033 52.037 -0.218 0.000 0.710 264 A CB 1.737 20.677 19.000 -0.100 0.000 1.303 264 A HN 0.732 nan 8.150 nan 0.000 0.413 265 N N -0.659 118.019 118.700 -0.036 0.000 2.494 265 N HA 0.478 5.085 4.740 -0.221 0.000 0.270 265 N C -1.945 173.489 175.510 -0.126 0.000 1.285 265 N CA -0.289 52.776 53.050 0.024 0.000 0.812 265 N CB 1.514 40.068 38.487 0.112 0.000 1.557 265 N HN 0.436 nan 8.380 nan 0.000 0.487 266 F N 0.848 120.892 119.950 0.157 0.000 2.391 266 F HA 0.259 4.649 4.527 -0.229 0.000 0.359 266 F C 1.184 177.070 175.800 0.143 0.000 1.122 266 F CA -0.446 57.634 58.000 0.132 0.000 1.120 266 F CB 1.310 40.390 39.000 0.133 0.000 1.142 266 F HN 0.201 nan 8.300 nan 0.000 0.483 267 S N 2.995 118.875 115.700 0.300 0.000 2.452 267 S HA 0.505 4.842 4.470 -0.221 0.000 0.284 267 S C 0.250 174.975 174.600 0.209 0.000 1.171 267 S CA -0.503 57.877 58.200 0.300 0.000 1.064 267 S CB 0.791 64.265 63.200 0.456 0.000 0.967 267 S HN 0.663 nan 8.310 nan 0.000 0.484 268 V N 2.503 122.519 119.914 0.171 0.000 3.329 268 V HA 0.251 4.238 4.120 -0.221 0.000 0.317 268 V C 1.247 177.387 176.094 0.077 0.000 1.495 268 V CA 0.439 62.787 62.300 0.080 0.000 1.105 268 V CB -0.487 31.383 31.823 0.079 0.000 0.985 268 V HN 0.824 nan 8.190 nan 0.000 0.475 269 T N -2.205 112.425 114.554 0.128 0.000 2.942 269 T HA 0.312 4.529 4.350 -0.221 0.000 0.265 269 T C 1.365 176.127 174.700 0.104 0.000 1.062 269 T CA 1.473 63.642 62.100 0.115 0.000 1.139 269 T CB 0.133 69.088 68.868 0.145 0.000 0.883 269 T HN 0.786 nan 8.240 nan 0.000 0.468 270 G N 0.952 109.837 108.800 0.140 0.000 2.887 270 G HA2 0.585 4.412 3.960 -0.221 0.000 0.210 270 G HA3 0.585 4.412 3.960 -0.221 0.000 0.210 270 G C 0.565 175.489 174.900 0.041 0.000 1.964 270 G CA -0.118 45.061 45.100 0.132 0.000 0.738 270 G HN 0.623 nan 8.290 nan 0.000 0.790 271 G N -0.288 108.549 108.800 0.061 0.000 2.621 271 G HA2 0.473 4.301 3.960 -0.221 0.000 0.271 271 G HA3 0.473 4.301 3.960 -0.221 0.000 0.271 271 G C -0.610 173.738 174.900 -0.921 0.000 1.236 271 G CA -0.410 44.420 45.100 -0.449 0.000 0.958 271 G HN 0.298 nan 8.290 nan 0.000 0.512 272 K N 0.098 119.796 120.400 -1.170 0.000 2.339 272 K HA 0.326 4.513 4.320 -0.221 0.000 0.264 272 K C -1.326 174.799 176.600 -0.791 0.000 0.986 272 K CA -0.214 55.630 56.287 -0.738 0.000 0.866 272 K CB 1.620 33.933 32.500 -0.312 0.000 1.103 272 K HN 0.593 nan 8.250 nan 0.000 0.441 273 W N 2.211 123.580 121.300 0.116 0.000 3.017 273 W HA 0.545 5.067 4.660 -0.230 0.000 0.341 273 W C -0.314 176.219 176.519 0.024 0.000 1.180 273 W CA -1.083 56.311 57.345 0.082 0.000 1.097 273 W CB 0.729 30.238 29.460 0.083 0.000 1.468 273 W HN 0.096 nan 8.180 nan 0.000 0.584 274 I N 2.609 123.315 120.570 0.226 0.000 2.382 274 I HA 0.357 4.394 4.170 -0.221 0.000 0.286 274 I C -0.479 175.748 176.117 0.183 0.000 1.002 274 I CA -1.072 60.229 61.300 0.002 0.000 1.135 274 I CB 0.800 38.528 38.000 -0.454 0.000 1.288 274 I HN 0.154 nan 8.210 nan 0.000 0.448 275 V N 4.886 124.847 119.914 0.079 0.000 2.612 275 V HA 0.755 4.742 4.120 -0.221 0.000 0.301 275 V C 0.174 176.297 176.094 0.048 0.000 1.046 275 V CA -0.489 61.833 62.300 0.036 0.000 0.946 275 V CB 1.882 33.684 31.823 -0.035 0.000 1.003 275 V HN 0.862 nan 8.190 nan 0.000 0.459 276 S N 2.368 118.099 115.700 0.051 0.000 2.570 276 S HA 0.586 4.923 4.470 -0.221 0.000 0.286 276 S C -0.033 174.584 174.600 0.027 0.000 1.143 276 S CA -0.022 58.201 58.200 0.037 0.000 0.921 276 S CB 1.133 64.383 63.200 0.083 0.000 1.108 276 S HN 1.379 nan 8.310 nan 0.000 0.456 277 G N 2.030 110.836 108.800 0.010 0.000 2.785 277 G HA2 0.465 4.292 3.960 -0.221 0.000 0.256 277 G HA3 0.465 4.292 3.960 -0.221 0.000 0.256 277 G C 0.038 175.007 174.900 0.116 0.000 1.248 277 G CA 0.456 45.577 45.100 0.035 0.000 0.914 277 G HN 1.476 nan 8.290 nan 0.000 0.580 278 S N -2.167 113.614 115.700 0.135 0.000 2.567 278 S HA 0.293 4.630 4.470 -0.221 0.000 0.270 278 S C -0.015 174.675 174.600 0.150 0.000 1.152 278 S CA -0.491 57.827 58.200 0.197 0.000 0.835 278 S CB 1.486 64.876 63.200 0.317 0.000 1.115 278 S HN 0.585 nan 8.310 nan 0.000 0.459 279 E N 0.798 121.087 120.200 0.149 0.000 2.465 279 E HA 0.064 4.282 4.350 -0.221 0.000 0.191 279 E C -0.225 176.449 176.600 0.122 0.000 1.053 279 E CA 0.209 56.691 56.400 0.136 0.000 0.869 279 E CB 0.099 29.903 29.700 0.172 0.000 0.977 279 E HN 0.617 nan 8.360 nan 0.000 0.483 280 D N -0.466 120.022 120.400 0.146 0.000 2.463 280 D HA 0.017 4.524 4.640 -0.221 0.000 0.224 280 D C 0.028 176.402 176.300 0.124 0.000 1.174 280 D CA -0.417 53.665 54.000 0.137 0.000 0.829 280 D CB 0.007 40.907 40.800 0.166 0.000 0.993 280 D HN -0.144 nan 8.370 nan 0.000 0.497 281 N N -0.739 118.028 118.700 0.112 0.000 2.965 281 N HA -0.157 4.450 4.740 -0.221 0.000 0.232 281 N C -0.505 175.074 175.510 0.114 0.000 0.913 281 N CA 0.710 53.822 53.050 0.104 0.000 0.981 281 N CB -1.449 37.097 38.487 0.097 0.000 1.077 281 N HN 0.406 nan 8.380 nan 0.000 0.589 282 L N 0.297 121.578 121.223 0.098 0.000 2.334 282 L HA 0.635 4.842 4.340 -0.221 0.000 0.270 282 L C 0.549 177.402 176.870 -0.027 0.000 1.018 282 L CA -1.130 53.700 54.840 -0.016 0.000 0.811 282 L CB 1.587 43.531 42.059 -0.193 0.000 1.271 282 L HN -0.251 nan 8.230 nan 0.000 0.443 283 V N 1.415 121.201 119.914 -0.214 0.000 2.364 283 V HA 0.230 4.217 4.120 -0.221 0.000 0.272 283 V C -0.595 175.262 176.094 -0.395 0.000 1.036 283 V CA -0.396 61.742 62.300 -0.269 0.000 0.880 283 V CB 0.468 31.995 31.823 -0.493 0.000 0.991 283 V HN 0.347 nan 8.190 nan 0.000 0.460 284 Y N 4.886 124.945 120.300 -0.402 0.000 2.310 284 Y HA 0.596 5.012 4.550 -0.223 0.000 0.326 284 Y C 0.429 175.914 175.900 -0.691 0.000 1.151 284 Y CA -0.646 57.064 58.100 -0.650 0.000 1.195 284 Y CB 1.224 39.114 38.460 -0.950 0.000 1.210 284 Y HN 0.409 nan 8.280 nan 0.000 0.483 285 I N 2.912 123.110 120.570 -0.621 0.000 2.466 285 I HA 0.235 4.272 4.170 -0.221 0.000 0.289 285 I C -1.068 174.819 176.117 -0.383 0.000 1.026 285 I CA -0.868 60.184 61.300 -0.412 0.000 1.078 285 I CB 1.627 39.400 38.000 -0.379 0.000 1.249 285 I HN 0.451 nan 8.210 nan 0.000 0.429 286 W N 4.117 125.415 121.300 -0.003 0.000 2.627 286 W HA 0.286 4.810 4.660 -0.226 0.000 0.339 286 W C 0.179 176.837 176.519 0.231 0.000 1.058 286 W CA -0.592 56.796 57.345 0.071 0.000 1.223 286 W CB 1.699 31.134 29.460 -0.042 0.000 1.389 286 W HN 0.471 nan 8.180 nan 0.000 0.541 287 N N 2.966 121.984 118.700 0.531 0.000 2.452 287 N HA -0.066 4.541 4.740 -0.221 0.000 0.266 287 N C 0.824 176.557 175.510 0.372 0.000 1.209 287 N CA 0.095 53.453 53.050 0.513 0.000 0.929 287 N CB 1.073 39.800 38.487 0.401 0.000 1.063 287 N HN 0.445 nan 8.380 nan 0.000 0.472 288 L N 4.508 125.869 121.223 0.229 0.000 2.051 288 L HA -0.235 3.972 4.340 -0.221 0.000 0.214 288 L C 1.972 178.992 176.870 0.250 0.000 1.076 288 L CA 1.873 56.824 54.840 0.184 0.000 0.758 288 L CB -0.312 41.788 42.059 0.068 0.000 0.890 288 L HN 0.626 nan 8.230 nan 0.000 0.433 289 Q N -0.959 118.936 119.800 0.158 0.000 2.013 289 Q HA -0.056 4.151 4.340 -0.221 0.000 0.195 289 Q C 2.299 178.374 176.000 0.125 0.000 0.974 289 Q CA 2.085 57.954 55.803 0.110 0.000 0.826 289 Q CB -1.154 27.617 28.738 0.055 0.000 0.895 289 Q HN 0.683 nan 8.270 nan 0.000 0.448 290 T N -1.125 113.516 114.554 0.146 0.000 2.995 290 T HA -0.043 4.174 4.350 -0.221 0.000 0.269 290 T C 0.453 175.256 174.700 0.172 0.000 1.091 290 T CA 0.936 63.116 62.100 0.133 0.000 1.128 290 T CB -0.030 68.919 68.868 0.135 0.000 0.891 290 T HN 0.428 nan 8.240 nan 0.000 0.492 291 K N 1.113 121.692 120.400 0.299 0.000 3.291 291 K HA -0.155 4.033 4.320 -0.221 0.000 0.290 291 K C -0.241 176.648 176.600 0.482 0.000 1.235 291 K CA 1.064 57.603 56.287 0.421 0.000 0.848 291 K CB -2.047 30.468 32.500 0.025 0.000 1.295 291 K HN 0.915 nan 8.250 nan 0.000 0.497 292 E N 0.844 121.298 120.200 0.424 0.000 2.202 292 E HA 0.477 4.694 4.350 -0.221 0.000 0.272 292 E C -0.155 176.644 176.600 0.333 0.000 0.951 292 E CA -1.051 55.571 56.400 0.371 0.000 0.813 292 E CB 1.264 31.092 29.700 0.213 0.000 1.151 292 E HN 0.142 nan 8.360 nan 0.000 0.398 293 I N 2.975 123.647 120.570 0.169 0.000 2.671 293 I HA -0.101 3.936 4.170 -0.221 0.000 0.285 293 I C 1.146 177.210 176.117 -0.088 0.000 1.148 293 I CA -0.066 61.145 61.300 -0.148 0.000 1.386 293 I CB 0.469 38.363 38.000 -0.176 0.000 1.406 293 I HN 0.550 nan 8.210 nan 0.000 0.540 294 V N 2.254 122.096 119.914 -0.120 0.000 3.660 294 V HA 0.271 4.258 4.120 -0.221 0.000 0.276 294 V C 0.411 176.361 176.094 -0.240 0.000 1.317 294 V CA 0.307 62.531 62.300 -0.128 0.000 1.097 294 V CB -0.245 31.527 31.823 -0.084 0.000 0.863 294 V HN 0.892 nan 8.190 nan 0.000 0.438 295 Q N 0.234 119.846 119.800 -0.313 0.000 2.545 295 Q HA 0.455 4.662 4.340 -0.221 0.000 0.273 295 Q C -1.857 173.879 176.000 -0.439 0.000 0.975 295 Q CA -0.580 55.024 55.803 -0.332 0.000 0.876 295 Q CB 2.251 30.799 28.738 -0.318 0.000 1.472 295 Q HN 0.448 nan 8.270 nan 0.000 0.389 296 K N 3.664 123.807 120.400 -0.428 0.000 2.616 296 K HA 0.400 4.587 4.320 -0.221 0.000 0.241 296 K C -0.797 175.533 176.600 -0.450 0.000 0.961 296 K CA -0.428 55.520 56.287 -0.564 0.000 0.942 296 K CB 1.080 33.198 32.500 -0.637 0.000 1.153 296 K HN 0.508 nan 8.250 nan 0.000 0.452 297 L N 2.497 123.401 121.223 -0.531 0.000 2.416 297 L HA 0.192 4.400 4.340 -0.221 0.000 0.272 297 L C 0.320 177.000 176.870 -0.317 0.000 1.161 297 L CA 0.085 54.587 54.840 -0.564 0.000 0.845 297 L CB 0.266 41.563 42.059 -1.270 0.000 1.119 297 L HN 0.548 nan 8.230 nan 0.000 0.464 298 Q N 1.107 120.867 119.800 -0.066 0.000 2.345 298 Q HA 0.596 4.804 4.340 -0.221 0.000 0.268 298 Q C 0.182 176.313 176.000 0.220 0.000 1.054 298 Q CA 0.273 56.104 55.803 0.047 0.000 0.835 298 Q CB 2.187 30.927 28.738 0.003 0.000 1.339 298 Q HN 0.822 nan 8.270 nan 0.000 0.447 299 G N 1.810 110.698 108.800 0.146 0.000 4.205 299 G HA2 -0.087 3.740 3.960 -0.221 0.000 0.200 299 G HA3 -0.087 3.740 3.960 -0.221 0.000 0.200 299 G C -0.281 174.594 174.900 -0.042 0.000 1.190 299 G CA -0.490 44.640 45.100 0.050 0.000 0.861 299 G HN 0.638 nan 8.290 nan 0.000 0.326 300 H N 1.112 120.261 119.070 0.131 0.000 2.671 300 H HA 0.414 4.836 4.556 -0.223 0.000 0.372 300 H C 1.215 176.569 175.328 0.043 0.000 1.227 300 H CA 1.420 57.513 56.048 0.075 0.000 1.426 300 H CB 1.385 31.196 29.762 0.082 0.000 1.480 300 H HN 0.402 nan 8.280 nan 0.000 0.611 301 T N -2.506 112.149 114.554 0.168 0.000 3.111 301 T HA 0.147 4.364 4.350 -0.221 0.000 0.284 301 T C 0.033 174.775 174.700 0.069 0.000 0.983 301 T CA -0.382 61.771 62.100 0.089 0.000 0.900 301 T CB 0.502 69.403 68.868 0.055 0.000 1.132 301 T HN 0.436 nan 8.240 nan 0.000 0.531 302 D N 0.176 120.619 120.400 0.072 0.000 2.643 302 D HA 0.383 4.890 4.640 -0.221 0.000 0.283 302 D C -0.619 175.675 176.300 -0.010 0.000 1.242 302 D CA -0.688 53.325 54.000 0.021 0.000 0.863 302 D CB 2.158 42.952 40.800 -0.009 0.000 1.382 302 D HN -0.044 nan 8.370 nan 0.000 0.444 303 V N 1.126 121.007 119.914 -0.055 0.000 2.678 303 V HA -0.021 3.966 4.120 -0.221 0.000 0.304 303 V C 0.374 176.396 176.094 -0.120 0.000 1.086 303 V CA 0.165 62.416 62.300 -0.081 0.000 1.246 303 V CB 0.278 31.976 31.823 -0.209 0.000 0.861 303 V HN 0.303 nan 8.190 nan 0.000 0.491 304 V N 7.473 127.340 119.914 -0.079 0.000 2.356 304 V HA 0.120 4.107 4.120 -0.221 0.000 0.258 304 V C 0.881 176.924 176.094 -0.084 0.000 1.065 304 V CA 0.095 62.308 62.300 -0.145 0.000 0.935 304 V CB 0.717 32.477 31.823 -0.106 0.000 1.061 304 V HN 0.824 nan 8.190 nan 0.000 0.484 305 I N 4.161 124.666 120.570 -0.108 0.000 3.228 305 I HA 0.183 4.220 4.170 -0.221 0.000 0.279 305 I C 0.967 177.126 176.117 0.071 0.000 1.221 305 I CA 0.842 62.123 61.300 -0.031 0.000 1.458 305 I CB 0.466 38.423 38.000 -0.072 0.000 1.105 305 I HN 0.616 nan 8.210 nan 0.000 0.445 306 S N -0.847 114.856 115.700 0.006 0.000 2.541 306 S HA 0.756 5.093 4.470 -0.221 0.000 0.271 306 S C -0.452 174.107 174.600 -0.068 0.000 1.133 306 S CA 0.071 58.278 58.200 0.012 0.000 0.876 306 S CB 1.065 64.175 63.200 -0.149 0.000 1.105 306 S HN 0.331 nan 8.310 nan 0.000 0.470 307 T N 0.288 114.801 114.554 -0.068 0.000 2.864 307 T HA 0.932 5.149 4.350 -0.221 0.000 0.299 307 T C -0.665 174.027 174.700 -0.014 0.000 1.166 307 T CA -0.527 61.552 62.100 -0.036 0.000 1.007 307 T CB 1.284 70.132 68.868 -0.033 0.000 1.219 307 T HN 1.678 nan 8.240 nan 0.000 0.506 308 A N 0.245 123.123 122.820 0.096 0.000 2.566 308 A HA 0.653 4.841 4.320 -0.221 0.000 0.297 308 A C -0.945 176.897 177.584 0.430 0.000 1.059 308 A CA -0.934 51.241 52.037 0.230 0.000 0.691 308 A CB 0.919 20.026 19.000 0.179 0.000 1.282 308 A HN 1.136 nan 8.150 nan 0.000 0.401 309 C N 2.729 122.234 119.300 0.342 0.000 2.281 309 C HA 0.524 4.851 4.460 -0.221 0.000 0.323 309 C C 0.588 175.575 174.990 -0.004 0.000 1.270 309 C CA -0.539 58.595 59.018 0.194 0.000 1.559 309 C CB -0.214 27.628 27.740 0.171 0.000 2.239 309 C HN 0.941 nan 8.230 nan 0.000 0.488 310 H N 4.051 122.728 119.070 -0.655 0.000 3.134 310 H HA -0.041 4.499 4.556 -0.026 0.000 0.326 310 H C -1.455 173.699 175.328 -0.290 0.000 1.017 310 H CA 0.158 55.632 56.048 -0.956 0.000 1.359 310 H CB 0.890 30.095 29.762 -0.929 0.000 1.300 310 H HN 0.435 nan 8.280 nan 0.000 0.596 311 P HA -0.170 nan 4.420 nan 0.000 0.216 311 P C 1.228 178.446 177.300 -0.138 0.000 1.157 311 P CA 3.022 65.914 63.100 -0.348 0.000 0.880 311 P CB 0.193 31.627 31.700 -0.443 0.000 0.791 312 T N -6.883 107.651 114.554 -0.034 0.000 2.964 312 T HA 0.152 4.369 4.350 -0.221 0.000 0.250 312 T C 0.613 175.452 174.700 0.233 0.000 0.982 312 T CA -0.164 62.018 62.100 0.137 0.000 0.959 312 T CB 0.025 68.974 68.868 0.134 0.000 1.141 312 T HN -0.145 nan 8.240 nan 0.000 0.494 313 E N 2.564 123.030 120.200 0.443 0.000 2.248 313 E HA 0.388 4.605 4.350 -0.221 0.000 0.272 313 E C -0.568 176.116 176.600 0.141 0.000 1.008 313 E CA -0.713 55.783 56.400 0.160 0.000 0.856 313 E CB 0.755 30.413 29.700 -0.071 0.000 1.120 313 E HN 0.215 nan 8.360 nan 0.000 0.397 314 N N 1.683 120.451 118.700 0.113 0.000 3.167 314 N HA 0.116 4.723 4.740 -0.221 0.000 0.318 314 N C -0.353 175.337 175.510 0.299 0.000 1.268 314 N CA 0.306 53.470 53.050 0.191 0.000 1.197 314 N CB -0.520 37.994 38.487 0.046 0.000 1.464 314 N HN 0.285 nan 8.380 nan 0.000 0.555 315 I N 0.682 121.387 120.570 0.226 0.000 2.404 315 I HA 0.397 4.434 4.170 -0.221 0.000 0.293 315 I C 0.212 176.476 176.117 0.245 0.000 0.992 315 I CA -0.706 60.744 61.300 0.251 0.000 1.149 315 I CB 1.603 39.598 38.000 -0.008 0.000 1.315 315 I HN -0.111 nan 8.210 nan 0.000 0.446 316 I N 5.010 125.775 120.570 0.325 0.000 2.441 316 I HA 0.587 4.624 4.170 -0.221 0.000 0.295 316 I C 0.064 176.485 176.117 0.506 0.000 0.994 316 I CA -0.598 60.846 61.300 0.241 0.000 1.144 316 I CB 1.936 39.798 38.000 -0.230 0.000 1.314 316 I HN 0.600 nan 8.210 nan 0.000 0.445 317 A N 4.669 127.802 122.820 0.522 0.000 2.317 317 A HA 0.794 4.981 4.320 -0.221 0.000 0.327 317 A C -0.233 177.475 177.584 0.207 0.000 1.178 317 A CA -0.395 51.830 52.037 0.313 0.000 0.817 317 A CB 1.061 20.029 19.000 -0.053 0.000 1.189 317 A HN 0.741 nan 8.150 nan 0.000 0.489 318 S N 0.543 116.403 115.700 0.267 0.000 2.599 318 S HA 0.933 5.270 4.470 -0.221 0.000 0.287 318 S C -0.538 174.101 174.600 0.065 0.000 1.105 318 S CA -0.117 58.204 58.200 0.201 0.000 0.899 318 S CB 1.908 65.371 63.200 0.438 0.000 1.100 318 S HN 2.261 nan 8.310 nan 0.000 0.482 319 A N 0.370 123.096 122.820 -0.155 0.000 2.574 319 A HA 0.946 5.133 4.320 -0.221 0.000 0.297 319 A C -0.512 176.873 177.584 -0.331 0.000 1.062 319 A CA -0.436 51.476 52.037 -0.209 0.000 0.686 319 A CB 1.078 19.997 19.000 -0.136 0.000 1.285 319 A HN 1.880 nan 8.150 nan 0.000 0.403 320 A N 0.967 123.623 122.820 -0.273 0.000 2.437 320 A HA 0.894 5.081 4.320 -0.221 0.000 0.292 320 A C -0.378 177.125 177.584 -0.135 0.000 1.173 320 A CA -0.649 51.250 52.037 -0.230 0.000 0.785 320 A CB 0.619 19.502 19.000 -0.196 0.000 1.351 320 A HN 0.915 nan 8.150 nan 0.000 0.431 321 L N -0.939 120.201 121.223 -0.139 0.000 2.657 321 L HA 0.317 4.524 4.340 -0.221 0.000 0.240 321 L C 1.798 178.622 176.870 -0.078 0.000 1.151 321 L CA -0.332 54.422 54.840 -0.142 0.000 0.831 321 L CB 0.074 41.989 42.059 -0.240 0.000 1.539 321 L HN 1.006 nan 8.230 nan 0.000 0.511 322 E N 0.593 120.752 120.200 -0.068 0.000 2.136 322 E HA -0.256 3.961 4.350 -0.221 0.000 0.202 322 E C 1.519 178.114 176.600 -0.008 0.000 1.019 322 E CA 1.860 58.243 56.400 -0.028 0.000 0.819 322 E CB -0.040 29.650 29.700 -0.017 0.000 0.739 322 E HN 0.455 nan 8.360 nan 0.000 0.458 323 N N -0.033 118.662 118.700 -0.008 0.000 2.515 323 N HA -0.063 4.544 4.740 -0.221 0.000 0.185 323 N C 0.785 176.307 175.510 0.019 0.000 1.109 323 N CA 1.088 54.143 53.050 0.008 0.000 0.903 323 N CB 0.193 38.687 38.487 0.012 0.000 0.969 323 N HN 0.335 nan 8.380 nan 0.000 0.450 324 D N 0.071 120.485 120.400 0.023 0.000 3.208 324 D HA 0.061 4.569 4.640 -0.221 0.000 0.281 324 D C 0.140 176.473 176.300 0.054 0.000 1.328 324 D CA 0.646 54.678 54.000 0.052 0.000 1.102 324 D CB 0.445 41.300 40.800 0.092 0.000 1.267 324 D HN -0.126 nan 8.370 nan 0.000 0.405 325 K N 0.131 120.557 120.400 0.042 0.000 3.472 325 K HA -0.140 4.047 4.320 -0.221 0.000 0.315 325 K C 0.131 176.778 176.600 0.079 0.000 1.320 325 K CA 1.130 57.447 56.287 0.051 0.000 0.962 325 K CB -2.424 30.111 32.500 0.058 0.000 1.251 325 K HN 0.514 nan 8.250 nan 0.000 0.443 326 T N -1.176 113.431 114.554 0.088 0.000 2.912 326 T HA 0.744 4.961 4.350 -0.221 0.000 0.280 326 T C 0.272 175.024 174.700 0.086 0.000 0.989 326 T CA -0.956 61.182 62.100 0.063 0.000 0.995 326 T CB 1.789 70.672 68.868 0.025 0.000 1.077 326 T HN 0.182 nan 8.240 nan 0.000 0.531 327 I N 0.881 121.424 120.570 -0.045 0.000 2.509 327 I HA 0.484 4.521 4.170 -0.221 0.000 0.293 327 I C -0.106 175.953 176.117 -0.096 0.000 1.020 327 I CA -1.007 60.250 61.300 -0.073 0.000 1.088 327 I CB 2.155 39.962 38.000 -0.320 0.000 1.267 327 I HN 0.583 nan 8.210 nan 0.000 0.430 328 K N 6.443 126.853 120.400 0.018 0.000 2.371 328 K HA 0.722 4.909 4.320 -0.221 0.000 0.251 328 K C -1.461 175.055 176.600 -0.140 0.000 0.934 328 K CA -0.726 55.447 56.287 -0.190 0.000 0.798 328 K CB 2.731 34.984 32.500 -0.413 0.000 1.204 328 K HN 0.411 nan 8.250 nan 0.000 0.427 329 L N 2.429 123.492 121.223 -0.266 0.000 2.333 329 L HA 0.562 4.769 4.340 -0.221 0.000 0.280 329 L C -1.396 175.360 176.870 -0.190 0.000 1.004 329 L CA -0.852 53.990 54.840 0.005 0.000 0.820 329 L CB 0.851 43.042 42.059 0.220 0.000 1.247 329 L HN 0.528 nan 8.230 nan 0.000 0.416 330 W N 2.588 123.974 121.300 0.144 0.000 2.736 330 W HA 0.672 5.195 4.660 -0.230 0.000 0.335 330 W C -0.467 176.231 176.519 0.298 0.000 1.059 330 W CA -0.820 56.620 57.345 0.158 0.000 1.226 330 W CB 1.096 30.642 29.460 0.145 0.000 1.416 330 W HN 0.207 nan 8.180 nan 0.000 0.505 331 K N 1.173 121.802 120.400 0.382 0.000 2.295 331 K HA 0.832 5.020 4.320 -0.221 0.000 0.239 331 K C -0.780 175.745 176.600 -0.124 0.000 0.991 331 K CA -1.167 55.232 56.287 0.187 0.000 0.845 331 K CB 2.453 34.998 32.500 0.076 0.000 1.197 331 K HN 0.327 nan 8.250 nan 0.000 0.441 332 S N -0.280 115.193 115.700 -0.377 0.000 2.564 332 S HA 0.227 4.564 4.470 -0.221 0.000 0.274 332 S C -0.570 173.866 174.600 -0.273 0.000 1.124 332 S CA -0.665 57.194 58.200 -0.569 0.000 0.869 332 S CB 1.256 63.638 63.200 -1.363 0.000 1.105 332 S HN 0.619 nan 8.310 nan 0.000 0.472 333 D N 0.936 121.218 120.400 -0.196 0.000 2.262 333 D HA 0.125 4.632 4.640 -0.221 0.000 0.212 333 D C 0.788 177.056 176.300 -0.055 0.000 0.964 333 D CA 0.731 54.672 54.000 -0.098 0.000 0.875 333 D CB -0.015 40.742 40.800 -0.071 0.000 0.996 333 D HN 0.516 nan 8.370 nan 0.000 0.497 334 C N 0.000 119.265 119.300 -0.058 0.000 2.653 334 C HA 0.000 4.327 4.460 -0.221 0.000 0.325 334 C CA 0.000 59.056 59.018 0.063 0.000 1.963 334 C CB 0.000 27.800 27.740 0.100 0.000 2.134 334 C HN 0.000 nan 8.230 nan 0.000 0.568