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 2cwx_1_A DATA FIRST_RESID 8 DATA SEQUENCE VEWYLDFVDL NYEPGRDELI VEYYFEPNGV SPEEAAGRIA SESSIGTXXX DATA SEQUENCE LWKLPEMAKR SMAKVFYLEK HGEGYIAKIA YPLTLFEEGS LVQLFSAVAG DATA SEQUENCE NVFGMKALKN LRLLDFHPPY EYLRHFKGPQ FGVQGIREFM GVKDRPLTAT DATA SEQUENCE VPKPKMGWSV EEYAEIAYEL WSGGIDLLKD DENFTSFPFN RFEERVRKLY DATA SEQUENCE RVRDRVEAET GETKEYLINI TGPVNIMEKR AEMVANEGGQ YVMIDIVVAG DATA SEQUENCE WSALQYMREV TEDLGLAIHA HRAMHAAFTR NPRHGITMLA LAKAARMIGV DATA SEQUENCE DQIHTGTAVG KMAGNYEEIK RINDFLLSKW EHIRPVFPVA SGGLHPGLMP DATA SEQUENCE ELIRLFGKDL VIQAGGGVMG HPDGPRAGAK ALRDAIDAAI EGVDLDEKAK DATA SEQUENCE SSPELKKSLR EVGLSKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 176.178 176.094 0.139 0.000 1.182 8 V CA 0.000 62.374 62.300 0.124 0.000 1.235 8 V CB 0.000 31.876 31.823 0.088 0.000 1.184 9 E N 0.126 120.388 120.200 0.102 0.000 2.204 9 E HA -0.209 4.140 4.350 -0.001 0.000 0.194 9 E C 1.862 178.532 176.600 0.117 0.000 0.989 9 E CA 1.671 58.127 56.400 0.092 0.000 0.824 9 E CB 0.053 29.795 29.700 0.070 0.000 0.756 9 E HN 0.732 nan 8.360 nan 0.000 0.477 10 W N 0.710 121.959 121.300 -0.084 0.000 2.335 10 W HA -0.289 4.370 4.660 -0.001 0.000 0.311 10 W C 1.323 177.885 176.519 0.071 0.000 1.213 10 W CA 1.435 58.723 57.345 -0.096 0.000 1.274 10 W CB -0.664 28.649 29.460 -0.245 0.000 1.148 10 W HN 0.144 nan 8.180 nan 0.000 0.498 11 Y N 0.698 121.088 120.300 0.151 0.000 2.274 11 Y HA -0.227 4.323 4.550 -0.000 0.000 0.290 11 Y C 2.638 178.560 175.900 0.037 0.000 1.145 11 Y CA 1.106 59.226 58.100 0.035 0.000 1.203 11 Y CB -0.706 37.744 38.460 -0.016 0.000 0.984 11 Y HN -0.132 nan 8.280 nan 0.000 0.533 12 L N -0.484 120.822 121.223 0.138 0.000 2.291 12 L HA -0.154 4.186 4.340 -0.001 0.000 0.214 12 L C 1.283 178.133 176.870 -0.033 0.000 1.120 12 L CA 0.661 55.532 54.840 0.051 0.000 0.799 12 L CB -0.366 41.715 42.059 0.037 0.000 0.925 12 L HN 0.135 nan 8.230 nan 0.000 0.446 13 D N 0.175 120.493 120.400 -0.136 0.000 2.263 13 D HA -0.152 4.488 4.640 -0.001 0.000 0.208 13 D C 1.676 177.701 176.300 -0.459 0.000 0.971 13 D CA 1.333 55.123 54.000 -0.350 0.000 0.867 13 D CB -0.090 40.339 40.800 -0.617 0.000 0.929 13 D HN 0.283 nan 8.370 nan 0.000 0.492 14 F N -0.136 119.626 119.950 -0.313 0.000 2.797 14 F HA 0.102 4.629 4.527 -0.000 0.000 0.302 14 F C 0.547 176.238 175.800 -0.181 0.000 1.130 14 F CA -0.065 57.773 58.000 -0.270 0.000 1.387 14 F CB 0.420 39.265 39.000 -0.258 0.000 1.107 14 F HN -0.283 nan 8.300 nan 0.000 0.577 15 V N 0.456 120.369 119.914 -0.001 0.000 2.417 15 V HA 0.375 4.495 4.120 -0.001 0.000 0.291 15 V C -0.973 175.116 176.094 -0.009 0.000 1.024 15 V CA -0.626 61.676 62.300 0.004 0.000 0.861 15 V CB 1.685 33.512 31.823 0.006 0.000 0.985 15 V HN -0.032 nan 8.190 nan 0.000 0.436 16 D N 3.923 124.344 120.400 0.035 0.000 2.319 16 D HA 0.270 4.910 4.640 -0.001 0.000 0.237 16 D C 0.250 176.646 176.300 0.159 0.000 1.353 16 D CA -0.399 53.641 54.000 0.067 0.000 0.992 16 D CB 1.265 42.087 40.800 0.037 0.000 1.368 16 D HN 0.366 nan 8.370 nan 0.000 0.564 17 L N 2.317 123.615 121.223 0.126 0.000 2.610 17 L HA 0.213 4.553 4.340 -0.001 0.000 0.232 17 L C 1.060 178.033 176.870 0.171 0.000 1.149 17 L CA 0.367 55.298 54.840 0.152 0.000 0.872 17 L CB -0.290 41.814 42.059 0.074 0.000 0.992 17 L HN 0.230 nan 8.230 nan 0.000 0.447 18 N N -1.455 117.342 118.700 0.161 0.000 2.236 18 N HA -0.008 4.731 4.740 -0.001 0.000 0.196 18 N C 0.196 175.806 175.510 0.167 0.000 1.114 18 N CA -0.312 52.823 53.050 0.142 0.000 0.859 18 N CB 0.338 38.881 38.487 0.093 0.000 0.982 18 N HN 0.210 nan 8.380 nan 0.000 0.493 19 Y N 2.393 122.748 120.300 0.092 0.000 2.620 19 Y HA -0.019 4.531 4.550 -0.001 0.000 0.330 19 Y C -0.116 175.787 175.900 0.004 0.000 1.186 19 Y CA 0.109 58.237 58.100 0.046 0.000 1.467 19 Y CB 0.403 38.896 38.460 0.054 0.000 1.262 19 Y HN 0.026 nan 8.280 nan 0.000 0.550 20 E N 8.428 128.242 120.200 -0.643 0.000 2.092 20 E HA 0.267 4.617 4.350 -0.001 0.000 0.271 20 E C -2.442 173.564 176.600 -0.990 0.000 0.919 20 E CA -2.243 53.794 56.400 -0.605 0.000 0.760 20 E CB 0.871 30.375 29.700 -0.327 0.000 1.106 20 E HN 0.471 nan 8.360 nan 0.000 0.408 21 P HA 0.052 nan 4.420 nan 0.000 0.271 21 P C 0.123 177.220 177.300 -0.337 0.000 1.216 21 P CA -0.197 62.535 63.100 -0.613 0.000 0.771 21 P CB 0.811 32.165 31.700 -0.576 0.000 0.864 22 G N 2.248 110.941 108.800 -0.177 0.000 2.606 22 G HA2 0.083 4.042 3.960 -0.001 0.000 0.252 22 G HA3 0.083 4.042 3.960 -0.001 0.000 0.252 22 G C 0.895 175.784 174.900 -0.018 0.000 1.206 22 G CA -0.642 44.412 45.100 -0.076 0.000 0.861 22 G HN 0.628 nan 8.290 nan 0.000 0.561 23 R N -0.752 119.753 120.500 0.009 0.000 2.316 23 R HA -0.017 4.322 4.340 -0.001 0.000 0.202 23 R C 0.174 176.539 176.300 0.108 0.000 1.029 23 R CA 1.404 57.534 56.100 0.049 0.000 1.018 23 R CB -0.027 30.299 30.300 0.043 0.000 0.888 23 R HN 0.458 nan 8.270 nan 0.000 0.471 24 D N 0.149 120.617 120.400 0.115 0.000 2.427 24 D HA 0.096 4.736 4.640 -0.001 0.000 0.224 24 D C -0.498 175.920 176.300 0.196 0.000 1.157 24 D CA -0.271 53.827 54.000 0.165 0.000 0.828 24 D CB 0.148 41.037 40.800 0.149 0.000 0.974 24 D HN 0.294 nan 8.370 nan 0.000 0.498 25 E N 0.190 120.499 120.200 0.183 0.000 2.207 25 E HA 0.421 4.770 4.350 -0.001 0.000 0.270 25 E C -0.808 175.953 176.600 0.268 0.000 0.927 25 E CA -1.134 55.406 56.400 0.233 0.000 0.799 25 E CB 2.665 32.483 29.700 0.197 0.000 1.172 25 E HN 0.111 nan 8.360 nan 0.000 0.404 26 L N 3.429 124.863 121.223 0.351 0.000 2.326 26 L HA 0.435 4.774 4.340 -0.001 0.000 0.278 26 L C -1.029 176.099 176.870 0.430 0.000 1.092 26 L CA -0.226 54.803 54.840 0.315 0.000 0.810 26 L CB 0.482 42.645 42.059 0.174 0.000 1.153 26 L HN 0.478 nan 8.230 nan 0.000 0.439 27 I N 4.937 125.744 120.570 0.394 0.000 2.441 27 I HA 0.424 4.594 4.170 -0.001 0.000 0.295 27 I C -0.806 175.538 176.117 0.379 0.000 0.994 27 I CA -0.676 60.912 61.300 0.481 0.000 1.144 27 I CB 2.006 40.294 38.000 0.480 0.000 1.314 27 I HN 0.259 nan 8.210 nan 0.000 0.445 28 V N 5.472 125.605 119.914 0.364 0.000 2.604 28 V HA 0.386 4.505 4.120 -0.001 0.000 0.305 28 V C -0.451 175.616 176.094 -0.044 0.000 1.043 28 V CA -0.777 61.552 62.300 0.048 0.000 0.888 28 V CB 1.991 33.732 31.823 -0.138 0.000 0.995 28 V HN 0.654 nan 8.190 nan 0.000 0.429 29 E N 3.465 123.542 120.200 -0.205 0.000 2.151 29 E HA 0.552 4.901 4.350 -0.001 0.000 0.275 29 E C -1.811 174.634 176.600 -0.258 0.000 0.936 29 E CA -0.487 55.836 56.400 -0.127 0.000 0.777 29 E CB 1.937 31.607 29.700 -0.050 0.000 1.108 29 E HN 0.611 nan 8.360 nan 0.000 0.401 30 Y N 1.022 121.393 120.300 0.118 0.000 2.446 30 Y HA 0.260 4.810 4.550 -0.001 0.000 0.345 30 Y C -0.582 175.467 175.900 0.248 0.000 0.984 30 Y CA -1.138 57.057 58.100 0.158 0.000 1.058 30 Y CB 1.314 39.851 38.460 0.128 0.000 1.220 30 Y HN 0.529 nan 8.280 nan 0.000 0.455 31 Y N 4.992 125.457 120.300 0.276 0.000 2.308 31 Y HA 0.614 5.164 4.550 -0.001 0.000 0.329 31 Y C -1.138 174.969 175.900 0.346 0.000 1.111 31 Y CA -1.308 56.914 58.100 0.203 0.000 1.179 31 Y CB 0.606 39.113 38.460 0.079 0.000 1.201 31 Y HN 0.484 nan 8.280 nan 0.000 0.483 32 F N 1.584 121.210 119.950 -0.541 0.000 2.686 32 F HA 0.670 5.196 4.527 -0.001 0.000 0.311 32 F C -1.951 173.576 175.800 -0.455 0.000 1.128 32 F CA -1.305 56.472 58.000 -0.372 0.000 0.946 32 F CB 1.494 40.404 39.000 -0.150 0.000 1.336 32 F HN 0.402 nan 8.300 nan 0.000 0.457 33 E N 3.004 123.179 120.200 -0.042 0.000 2.218 33 E HA 0.385 4.735 4.350 -0.001 0.000 0.263 33 E C -2.753 173.971 176.600 0.207 0.000 0.879 33 E CA -2.311 54.096 56.400 0.012 0.000 0.762 33 E CB 2.207 31.936 29.700 0.048 0.000 1.166 33 E HN 0.337 nan 8.360 nan 0.000 0.415 34 P HA -0.033 nan 4.420 nan 0.000 0.272 34 P C -0.838 176.513 177.300 0.086 0.000 1.223 34 P CA -0.137 63.059 63.100 0.160 0.000 0.784 34 P CB 0.636 32.402 31.700 0.111 0.000 0.923 35 N N 1.008 119.735 118.700 0.045 0.000 2.746 35 N HA 0.313 5.053 4.740 -0.001 0.000 0.250 35 N C 0.548 176.065 175.510 0.011 0.000 1.146 35 N CA -0.135 52.933 53.050 0.029 0.000 0.828 35 N CB -0.097 38.403 38.487 0.022 0.000 1.158 35 N HN 0.681 nan 8.380 nan 0.000 0.519 36 G N 1.143 109.953 108.800 0.016 0.000 2.176 36 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.253 36 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.253 36 G C 0.012 174.914 174.900 0.003 0.000 0.979 36 G CA 0.604 45.710 45.100 0.010 0.000 0.641 36 G HN 0.771 nan 8.290 nan 0.000 0.530 37 V N -1.745 118.166 119.914 -0.005 0.000 3.126 37 V HA 0.953 5.073 4.120 -0.001 0.000 0.314 37 V C 0.709 176.791 176.094 -0.020 0.000 1.138 37 V CA -0.089 62.201 62.300 -0.017 0.000 1.034 37 V CB 1.443 33.239 31.823 -0.045 0.000 1.075 37 V HN 1.312 nan 8.190 nan 0.000 0.442 38 S N 0.747 116.430 115.700 -0.029 0.000 2.584 38 S HA 0.324 4.794 4.470 -0.001 0.000 0.270 38 S C -1.769 172.773 174.600 -0.096 0.000 1.346 38 S CA -0.325 57.845 58.200 -0.050 0.000 1.018 38 S CB 0.391 63.567 63.200 -0.040 0.000 0.899 38 S HN 0.738 nan 8.310 nan 0.000 0.542 39 P HA -0.092 nan 4.420 nan 0.000 0.216 39 P C 1.284 178.505 177.300 -0.131 0.000 1.150 39 P CA 1.192 64.099 63.100 -0.321 0.000 0.837 39 P CB 0.050 31.226 31.700 -0.873 0.000 0.786 40 E N -0.537 119.592 120.200 -0.119 0.000 2.106 40 E HA -0.200 4.150 4.350 -0.001 0.000 0.192 40 E C 2.077 178.622 176.600 -0.091 0.000 0.984 40 E CA 0.796 57.150 56.400 -0.077 0.000 0.806 40 E CB -0.184 29.489 29.700 -0.045 0.000 0.750 40 E HN 0.396 nan 8.360 nan 0.000 0.458 41 E N 0.445 120.593 120.200 -0.088 0.000 2.107 41 E HA -0.140 4.209 4.350 -0.001 0.000 0.191 41 E C 2.019 178.478 176.600 -0.234 0.000 0.982 41 E CA 0.711 57.054 56.400 -0.095 0.000 0.809 41 E CB 0.020 29.695 29.700 -0.042 0.000 0.756 41 E HN 0.170 nan 8.360 nan 0.000 0.459 42 A N 1.501 124.163 122.820 -0.264 0.000 1.883 42 A HA -0.189 4.131 4.320 -0.001 0.000 0.217 42 A C 2.421 179.593 177.584 -0.686 0.000 1.186 42 A CA 2.115 53.882 52.037 -0.450 0.000 0.624 42 A CB -0.902 17.881 19.000 -0.361 0.000 0.822 42 A HN 0.409 nan 8.150 nan 0.000 0.444 43 A N -0.737 121.704 122.820 -0.632 0.000 1.902 43 A HA 0.137 4.456 4.320 -0.001 0.000 0.217 43 A C 2.420 179.777 177.584 -0.379 0.000 1.181 43 A CA 1.939 53.638 52.037 -0.563 0.000 0.623 43 A CB -1.367 17.492 19.000 -0.235 0.000 0.818 43 A HN 0.783 nan 8.150 nan 0.000 0.443 44 G N -0.872 107.767 108.800 -0.268 0.000 2.422 44 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.218 44 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.218 44 G C 1.752 176.413 174.900 -0.398 0.000 1.140 44 G CA 0.787 45.770 45.100 -0.193 0.000 0.775 44 G HN 0.535 nan 8.290 nan 0.000 0.545 45 R N -0.295 119.871 120.500 -0.558 0.000 2.096 45 R HA 0.048 4.388 4.340 -0.001 0.000 0.235 45 R C 2.546 178.497 176.300 -0.581 0.000 1.127 45 R CA 0.995 56.621 56.100 -0.790 0.000 0.968 45 R CB -0.326 29.474 30.300 -0.833 0.000 0.861 45 R HN 0.391 nan 8.270 nan 0.000 0.440 46 I N 0.289 120.521 120.570 -0.562 0.000 2.179 46 I HA -0.262 3.908 4.170 -0.001 0.000 0.242 46 I C 2.583 178.457 176.117 -0.406 0.000 1.088 46 I CA 1.280 62.250 61.300 -0.550 0.000 1.357 46 I CB -0.389 37.175 38.000 -0.726 0.000 1.051 46 I HN 0.187 nan 8.210 nan 0.000 0.409 47 A N -0.292 122.306 122.820 -0.369 0.000 1.902 47 A HA -0.248 4.072 4.320 -0.001 0.000 0.217 47 A C 2.487 179.824 177.584 -0.411 0.000 1.181 47 A CA 2.299 54.172 52.037 -0.275 0.000 0.623 47 A CB -0.807 18.087 19.000 -0.176 0.000 0.818 47 A HN 0.418 nan 8.150 nan 0.000 0.443 48 S N -0.651 114.552 115.700 -0.828 0.000 2.345 48 S HA -0.194 4.275 4.470 -0.001 0.000 0.220 48 S C 2.058 176.477 174.600 -0.302 0.000 1.031 48 S CA 1.787 59.414 58.200 -0.956 0.000 0.996 48 S CB -0.331 62.356 63.200 -0.855 0.000 0.882 48 S HN 0.576 nan 8.310 nan 0.000 0.445 49 E N 1.244 121.295 120.200 -0.249 0.000 2.204 49 E HA -0.050 4.300 4.350 -0.001 0.000 0.194 49 E C 1.824 178.380 176.600 -0.074 0.000 0.989 49 E CA 1.471 57.791 56.400 -0.134 0.000 0.824 49 E CB -0.306 29.282 29.700 -0.185 0.000 0.756 49 E HN 0.628 nan 8.360 nan 0.000 0.477 50 S N -1.445 114.225 115.700 -0.050 0.000 2.556 50 S HA 0.150 4.620 4.470 -0.001 0.000 0.216 50 S C 1.185 175.913 174.600 0.213 0.000 0.970 50 S CA 0.231 58.482 58.200 0.085 0.000 0.912 50 S CB 0.089 63.388 63.200 0.165 0.000 0.790 50 S HN 0.256 nan 8.310 nan 0.000 0.504 51 S N 2.454 118.235 115.700 0.135 0.000 3.657 51 S HA 0.382 4.852 4.470 -0.001 0.000 0.183 51 S C 1.322 175.995 174.600 0.122 0.000 0.995 51 S CA -0.034 58.258 58.200 0.153 0.000 1.333 51 S CB -0.891 62.420 63.200 0.185 0.000 1.197 51 S HN 0.510 nan 8.310 nan 0.000 0.856 52 I N -0.600 120.085 120.570 0.193 0.000 3.883 52 I HA 0.584 4.754 4.170 -0.001 0.000 0.326 52 I C 1.251 177.509 176.117 0.235 0.000 1.283 52 I CA 0.174 61.599 61.300 0.209 0.000 1.161 52 I CB -0.520 37.636 38.000 0.260 0.000 1.012 52 I HN 0.861 nan 8.210 nan 0.000 0.421 53 G N 2.179 111.108 108.800 0.215 0.000 2.509 53 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.259 53 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.259 53 G C 0.108 175.277 174.900 0.449 0.000 1.169 53 G CA 0.427 45.657 45.100 0.216 0.000 0.953 53 G HN 0.751 nan 8.290 nan 0.000 0.563 59 W N 3.053 124.322 121.300 -0.052 0.000 2.512 59 W HA 0.385 5.045 4.660 -0.000 0.000 0.335 59 W C 0.129 176.624 176.519 -0.039 0.000 1.088 59 W CA -0.464 56.857 57.345 -0.040 0.000 1.236 59 W CB 1.443 30.881 29.460 -0.037 0.000 1.307 59 W HN 0.047 nan 8.180 nan 0.000 0.567 60 K N 5.932 126.273 120.400 -0.098 0.000 2.361 60 K HA -0.065 4.255 4.320 -0.001 0.000 0.283 60 K C 0.322 176.991 176.600 0.115 0.000 1.078 60 K CA -0.210 56.062 56.287 -0.025 0.000 1.041 60 K CB 0.010 32.435 32.500 -0.124 0.000 0.932 60 K HN 0.380 nan 8.250 nan 0.000 0.462 61 L N 8.077 129.345 121.223 0.075 0.000 2.742 61 L HA 0.081 4.421 4.340 -0.001 0.000 0.275 61 L C -2.081 174.836 176.870 0.078 0.000 1.141 61 L CA -0.698 54.190 54.840 0.080 0.000 0.987 61 L CB -0.250 41.843 42.059 0.056 0.000 1.319 61 L HN 0.512 nan 8.230 nan 0.000 0.478 62 P HA 0.034 nan 4.420 nan 0.000 0.267 62 P C 0.552 177.886 177.300 0.056 0.000 1.200 62 P CA -0.100 63.045 63.100 0.075 0.000 0.772 62 P CB 0.665 32.413 31.700 0.080 0.000 0.855 63 E N 1.852 122.077 120.200 0.041 0.000 2.097 63 E HA -0.231 4.119 4.350 -0.001 0.000 0.196 63 E C 1.666 178.284 176.600 0.029 0.000 1.000 63 E CA 1.758 58.176 56.400 0.030 0.000 0.804 63 E CB -0.548 29.166 29.700 0.023 0.000 0.740 63 E HN 0.313 nan 8.360 nan 0.000 0.454 64 M N -0.361 119.259 119.600 0.034 0.000 2.229 64 M HA 0.034 4.513 4.480 -0.001 0.000 0.264 64 M C 1.923 178.243 176.300 0.033 0.000 1.063 64 M CA 1.514 56.832 55.300 0.030 0.000 1.114 64 M CB -0.410 32.208 32.600 0.030 0.000 1.387 64 M HN 0.219 nan 8.290 nan 0.000 0.420 65 A N 0.040 122.890 122.820 0.050 0.000 1.877 65 A HA -0.210 4.110 4.320 -0.001 0.000 0.216 65 A C 2.207 179.824 177.584 0.055 0.000 1.186 65 A CA 1.998 54.078 52.037 0.070 0.000 0.620 65 A CB -0.811 18.251 19.000 0.103 0.000 0.822 65 A HN 0.489 nan 8.150 nan 0.000 0.443 66 K N 0.456 120.879 120.400 0.040 0.000 2.057 66 K HA -0.214 4.106 4.320 -0.001 0.000 0.207 66 K C 2.173 178.749 176.600 -0.039 0.000 1.049 66 K CA 1.950 58.235 56.287 -0.004 0.000 0.931 66 K CB -0.354 32.145 32.500 -0.001 0.000 0.714 66 K HN 0.463 nan 8.250 nan 0.000 0.440 67 R N 0.336 120.828 120.500 -0.014 0.000 2.148 67 R HA 0.020 4.360 4.340 -0.001 0.000 0.227 67 R C 1.290 177.578 176.300 -0.020 0.000 1.103 67 R CA 1.678 57.768 56.100 -0.015 0.000 0.983 67 R CB -0.118 30.185 30.300 0.005 0.000 0.874 67 R HN 0.045 nan 8.270 nan 0.000 0.451 68 S N 0.229 115.923 115.700 -0.011 0.000 2.634 68 S HA 0.204 4.674 4.470 -0.001 0.000 0.221 68 S C 0.104 174.701 174.600 -0.006 0.000 0.952 68 S CA -0.234 57.959 58.200 -0.011 0.000 0.930 68 S CB 0.080 63.277 63.200 -0.005 0.000 0.780 68 S HN 0.260 nan 8.310 nan 0.000 0.498 69 M N 2.406 121.978 119.600 -0.046 0.000 2.217 69 M HA 0.243 4.723 4.480 -0.001 0.000 0.352 69 M C 0.509 176.762 176.300 -0.079 0.000 1.376 69 M CA -0.250 55.013 55.300 -0.062 0.000 1.107 69 M CB 0.509 32.912 32.600 -0.328 0.000 1.723 69 M HN 0.214 nan 8.290 nan 0.000 0.461 70 A N 5.107 127.926 122.820 -0.001 0.000 2.366 70 A HA 0.417 4.737 4.320 -0.001 0.000 0.249 70 A C -0.308 177.202 177.584 -0.124 0.000 1.084 70 A CA -0.205 51.708 52.037 -0.207 0.000 0.794 70 A CB 0.459 19.153 19.000 -0.509 0.000 1.034 70 A HN 0.790 nan 8.150 nan 0.000 0.491 71 K N 1.096 121.396 120.400 -0.167 0.000 2.507 71 K HA 0.424 4.744 4.320 -0.001 0.000 0.252 71 K C -1.505 175.160 176.600 0.109 0.000 0.943 71 K CA -0.708 55.525 56.287 -0.090 0.000 0.808 71 K CB 2.177 34.476 32.500 -0.336 0.000 1.142 71 K HN 0.390 nan 8.250 nan 0.000 0.426 72 V N 4.754 124.718 119.914 0.084 0.000 2.439 72 V HA 0.056 4.176 4.120 -0.001 0.000 0.271 72 V C 0.502 176.714 176.094 0.198 0.000 1.040 72 V CA 0.136 62.494 62.300 0.097 0.000 1.002 72 V CB -0.772 31.067 31.823 0.026 0.000 1.000 72 V HN 0.784 nan 8.190 nan 0.000 0.477 73 F N 3.299 123.360 119.950 0.185 0.000 2.706 73 F HA 0.533 5.060 4.527 -0.000 0.000 0.313 73 F C -0.047 175.909 175.800 0.259 0.000 1.096 73 F CA -0.784 57.350 58.000 0.223 0.000 1.219 73 F CB 0.057 39.228 39.000 0.285 0.000 1.051 73 F HN 0.362 nan 8.300 nan 0.000 0.568 74 Y N 1.618 121.724 120.300 -0.322 0.000 2.441 74 Y HA 0.639 5.189 4.550 -0.001 0.000 0.334 74 Y C -2.311 173.530 175.900 -0.099 0.000 1.061 74 Y CA -1.783 56.195 58.100 -0.204 0.000 1.032 74 Y CB 1.896 40.142 38.460 -0.356 0.000 1.266 74 Y HN 0.057 nan 8.280 nan 0.000 0.441 75 L N 6.311 127.309 121.223 -0.374 0.000 2.596 75 L HA 0.582 4.922 4.340 -0.001 0.000 0.265 75 L C -1.972 174.721 176.870 -0.295 0.000 0.962 75 L CA -0.135 54.599 54.840 -0.177 0.000 0.891 75 L CB 1.571 43.616 42.059 -0.023 0.000 1.248 75 L HN 0.692 nan 8.230 nan 0.000 0.410 76 E N 2.699 122.772 120.200 -0.211 0.000 2.393 76 E HA 0.383 4.733 4.350 -0.001 0.000 0.273 76 E C -1.363 175.280 176.600 0.072 0.000 0.918 76 E CA -1.048 55.288 56.400 -0.107 0.000 0.773 76 E CB 2.554 32.133 29.700 -0.201 0.000 1.275 76 E HN 0.479 nan 8.360 nan 0.000 0.451 77 K N 1.156 121.550 120.400 -0.010 0.000 2.295 77 K HA 0.092 4.412 4.320 -0.001 0.000 0.270 77 K C -0.681 175.866 176.600 -0.089 0.000 1.011 77 K CA -0.006 56.109 56.287 -0.287 0.000 0.953 77 K CB 0.519 32.817 32.500 -0.337 0.000 0.956 77 K HN 0.452 nan 8.250 nan 0.000 0.477 78 H N 2.667 121.600 119.070 -0.228 0.000 3.149 78 H HA 0.228 4.784 4.556 -0.001 0.000 0.334 78 H C 0.309 175.641 175.328 0.006 0.000 1.000 78 H CA 0.507 56.534 56.048 -0.035 0.000 1.415 78 H CB 0.928 30.750 29.762 0.101 0.000 1.819 78 H HN 0.872 nan 8.280 nan 0.000 0.486 79 G N 5.045 113.711 108.800 -0.223 0.000 2.660 79 G HA2 -0.388 3.571 3.960 -0.001 0.000 0.321 79 G HA3 -0.388 3.571 3.960 -0.001 0.000 0.321 79 G C 0.932 175.811 174.900 -0.035 0.000 1.246 79 G CA 0.895 45.936 45.100 -0.098 0.000 1.000 79 G HN 0.711 nan 8.290 nan 0.000 0.550 80 E N 2.552 122.793 120.200 0.070 0.000 2.489 80 E HA 0.354 4.704 4.350 -0.001 0.000 0.193 80 E C 1.125 177.727 176.600 0.003 0.000 1.057 80 E CA 1.398 57.825 56.400 0.044 0.000 0.866 80 E CB 0.116 29.866 29.700 0.084 0.000 0.916 80 E HN 1.193 nan 8.360 nan 0.000 0.500 81 G N -0.428 108.349 108.800 -0.038 0.000 3.187 81 G HA2 0.531 4.491 3.960 -0.001 0.000 0.175 81 G HA3 0.531 4.491 3.960 -0.001 0.000 0.175 81 G C -1.418 173.065 174.900 -0.695 0.000 1.112 81 G CA -0.640 44.242 45.100 -0.363 0.000 0.821 81 G HN 0.101 nan 8.290 nan 0.000 0.636 82 Y N -1.154 118.733 120.300 -0.689 0.000 2.571 82 Y HA 0.616 5.165 4.550 -0.000 0.000 0.341 82 Y C -0.389 175.265 175.900 -0.411 0.000 1.076 82 Y CA -0.733 57.048 58.100 -0.532 0.000 1.029 82 Y CB 2.401 40.366 38.460 -0.824 0.000 1.308 82 Y HN 0.291 nan 8.280 nan 0.000 0.461 83 I N 2.361 122.994 120.570 0.105 0.000 2.377 83 I HA 0.725 4.894 4.170 -0.001 0.000 0.293 83 I C -0.441 175.883 176.117 0.344 0.000 0.987 83 I CA -0.671 60.764 61.300 0.225 0.000 1.185 83 I CB 1.489 39.623 38.000 0.222 0.000 1.341 83 I HN 0.713 nan 8.210 nan 0.000 0.455 84 A N 6.750 129.811 122.820 0.401 0.000 2.355 84 A HA 0.734 5.054 4.320 -0.001 0.000 0.324 84 A C -0.819 176.905 177.584 0.233 0.000 1.117 84 A CA -0.741 51.508 52.037 0.352 0.000 0.785 84 A CB 1.152 20.359 19.000 0.345 0.000 1.254 84 A HN 0.679 nan 8.150 nan 0.000 0.453 85 K N 1.564 121.983 120.400 0.031 0.000 2.244 85 K HA 0.696 5.015 4.320 -0.001 0.000 0.260 85 K C -1.322 175.116 176.600 -0.271 0.000 0.951 85 K CA -0.186 55.965 56.287 -0.227 0.000 0.826 85 K CB 1.936 34.042 32.500 -0.656 0.000 1.108 85 K HN 0.624 nan 8.250 nan 0.000 0.433 86 I N 1.676 122.341 120.570 0.159 0.000 2.545 86 I HA 0.406 4.576 4.170 -0.001 0.000 0.292 86 I C -0.580 175.786 176.117 0.416 0.000 1.040 86 I CA -1.107 60.344 61.300 0.252 0.000 1.068 86 I CB 2.100 40.206 38.000 0.176 0.000 1.251 86 I HN 0.611 nan 8.210 nan 0.000 0.424 87 A N 5.904 128.924 122.820 0.334 0.000 2.292 87 A HA 0.733 5.053 4.320 -0.001 0.000 0.319 87 A C -1.550 176.010 177.584 -0.041 0.000 1.206 87 A CA -0.235 51.962 52.037 0.268 0.000 0.835 87 A CB 0.376 19.545 19.000 0.283 0.000 1.164 87 A HN 0.605 nan 8.150 nan 0.000 0.505 88 Y N 2.884 123.342 120.300 0.264 0.000 2.326 88 Y HA 0.409 4.959 4.550 -0.001 0.000 0.331 88 Y C -2.333 173.689 175.900 0.203 0.000 0.962 88 Y CA -2.232 56.003 58.100 0.225 0.000 1.167 88 Y CB 1.868 40.562 38.460 0.390 0.000 1.148 88 Y HN 0.507 nan 8.280 nan 0.000 0.463 89 P HA 0.115 nan 4.420 nan 0.000 0.271 89 P C 0.560 177.944 177.300 0.141 0.000 1.218 89 P CA -0.123 63.072 63.100 0.158 0.000 0.780 89 P CB 1.025 32.767 31.700 0.070 0.000 0.901 90 L N 1.064 122.426 121.223 0.233 0.000 2.465 90 L HA -0.085 4.255 4.340 -0.001 0.000 0.224 90 L C 1.933 178.898 176.870 0.159 0.000 1.145 90 L CA 1.183 56.228 54.840 0.343 0.000 0.834 90 L CB -1.193 41.096 42.059 0.383 0.000 0.944 90 L HN 0.478 nan 8.230 nan 0.000 0.451 91 T N -2.426 112.162 114.554 0.057 0.000 2.946 91 T HA -0.152 4.197 4.350 -0.001 0.000 0.271 91 T C 1.652 176.295 174.700 -0.096 0.000 1.104 91 T CA 0.838 62.942 62.100 0.006 0.000 1.114 91 T CB -0.308 68.565 68.868 0.009 0.000 0.867 91 T HN 0.305 nan 8.240 nan 0.000 0.513 92 L N -0.796 120.233 121.223 -0.323 0.000 2.554 92 L HA 0.309 4.649 4.340 -0.001 0.000 0.226 92 L C -0.201 176.362 176.870 -0.511 0.000 1.137 92 L CA 0.156 54.674 54.840 -0.538 0.000 0.863 92 L CB -0.063 41.469 42.059 -0.879 0.000 0.985 92 L HN 0.206 nan 8.230 nan 0.000 0.451 93 F N -0.818 119.214 119.950 0.136 0.000 2.520 93 F HA 0.306 4.833 4.527 -0.000 0.000 0.322 93 F C 0.461 176.343 175.800 0.136 0.000 1.103 93 F CA -1.683 56.416 58.000 0.165 0.000 0.926 93 F CB 1.055 40.220 39.000 0.276 0.000 1.154 93 F HN -0.214 nan 8.300 nan 0.000 0.453 94 E N 2.857 123.242 120.200 0.308 0.000 2.070 94 E HA 0.095 4.445 4.350 -0.001 0.000 0.282 94 E C -0.535 176.137 176.600 0.119 0.000 1.104 94 E CA -0.205 56.287 56.400 0.154 0.000 0.876 94 E CB 0.382 30.143 29.700 0.103 0.000 1.055 94 E HN 0.617 nan 8.360 nan 0.000 0.401 95 E N 2.202 122.397 120.200 -0.009 0.000 2.392 95 E HA 0.127 4.476 4.350 -0.001 0.000 0.264 95 E C 0.817 177.211 176.600 -0.343 0.000 1.024 95 E CA 0.784 57.041 56.400 -0.239 0.000 0.903 95 E CB 0.799 30.235 29.700 -0.440 0.000 0.963 95 E HN 0.909 nan 8.360 nan 0.000 0.432 96 G N 2.516 111.024 108.800 -0.486 0.000 2.225 96 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.254 96 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.254 96 G C 0.414 175.148 174.900 -0.276 0.000 0.988 96 G CA 0.327 45.071 45.100 -0.593 0.000 0.625 96 G HN 0.500 nan 8.290 nan 0.000 0.527 97 S N 0.181 115.877 115.700 -0.006 0.000 2.505 97 S HA 0.575 5.044 4.470 -0.001 0.000 0.280 97 S C 1.335 176.063 174.600 0.214 0.000 1.197 97 S CA 0.137 58.401 58.200 0.107 0.000 1.138 97 S CB 0.712 63.959 63.200 0.079 0.000 1.010 97 S HN 0.753 nan 8.310 nan 0.000 0.480 98 L N 5.958 127.325 121.223 0.240 0.000 2.131 98 L HA -0.037 4.303 4.340 -0.001 0.000 0.210 98 L C 1.893 178.637 176.870 -0.211 0.000 1.092 98 L CA 1.583 56.387 54.840 -0.060 0.000 0.759 98 L CB -0.198 41.674 42.059 -0.311 0.000 0.903 98 L HN 0.603 nan 8.230 nan 0.000 0.435 99 V N -0.291 119.589 119.914 -0.056 0.000 2.282 99 V HA -0.363 3.757 4.120 -0.001 0.000 0.249 99 V C 2.564 178.699 176.094 0.068 0.000 1.057 99 V CA 2.266 64.579 62.300 0.022 0.000 1.032 99 V CB -0.840 31.045 31.823 0.104 0.000 0.645 99 V HN 0.612 nan 8.190 nan 0.000 0.447 100 Q N -0.405 119.452 119.800 0.094 0.000 2.119 100 Q HA -0.191 4.149 4.340 -0.001 0.000 0.201 100 Q C 2.232 178.324 176.000 0.153 0.000 0.972 100 Q CA 1.805 57.688 55.803 0.133 0.000 0.847 100 Q CB -0.310 28.522 28.738 0.157 0.000 0.903 100 Q HN 0.594 nan 8.270 nan 0.000 0.433 101 L N 0.286 121.569 121.223 0.099 0.000 2.012 101 L HA -0.155 4.184 4.340 -0.001 0.000 0.210 101 L C 2.076 178.958 176.870 0.020 0.000 1.073 101 L CA 1.821 56.629 54.840 -0.055 0.000 0.748 101 L CB -0.924 40.959 42.059 -0.294 0.000 0.891 101 L HN 0.096 nan 8.230 nan 0.000 0.431 102 F N 0.122 119.909 119.950 -0.272 0.000 2.293 102 F HA -0.124 4.403 4.527 -0.001 0.000 0.300 102 F C 2.913 178.662 175.800 -0.085 0.000 1.086 102 F CA 1.007 58.864 58.000 -0.238 0.000 1.375 102 F CB -1.368 37.457 39.000 -0.291 0.000 1.045 102 F HN 0.403 nan 8.300 nan 0.000 0.516 103 S N -0.158 115.623 115.700 0.135 0.000 2.399 103 S HA -0.132 4.338 4.470 -0.001 0.000 0.231 103 S C 2.199 176.834 174.600 0.059 0.000 1.022 103 S CA 0.940 59.198 58.200 0.097 0.000 0.983 103 S CB -0.688 62.573 63.200 0.101 0.000 0.803 103 S HN 0.218 nan 8.310 nan 0.000 0.480 104 A N 1.591 124.451 122.820 0.067 0.000 1.861 104 A HA 0.243 4.562 4.320 -0.001 0.000 0.212 104 A C 2.404 179.971 177.584 -0.028 0.000 1.199 104 A CA 1.332 53.405 52.037 0.061 0.000 0.613 104 A CB -0.901 18.212 19.000 0.189 0.000 0.846 104 A HN 1.171 nan 8.150 nan 0.000 0.446 105 V N -4.799 115.039 119.914 -0.126 0.000 3.650 105 V HA 0.650 4.769 4.120 -0.001 0.000 0.271 105 V C 1.105 177.074 176.094 -0.210 0.000 1.281 105 V CA 0.965 63.150 62.300 -0.192 0.000 1.120 105 V CB 0.074 31.662 31.823 -0.392 0.000 0.856 105 V HN 0.725 nan 8.190 nan 0.000 0.443 106 A N -0.389 122.292 122.820 -0.231 0.000 2.585 106 A HA 0.819 5.139 4.320 -0.001 0.000 0.281 106 A C 0.878 178.499 177.584 0.061 0.000 0.945 106 A CA 0.358 52.307 52.037 -0.146 0.000 1.031 106 A CB -0.146 18.656 19.000 -0.330 0.000 1.221 106 A HN 0.601 nan 8.150 nan 0.000 0.496 107 G N 0.166 108.957 108.800 -0.014 0.000 3.374 107 G HA2 0.214 4.173 3.960 -0.001 0.000 0.200 107 G HA3 0.214 4.173 3.960 -0.001 0.000 0.200 107 G C 0.737 175.676 174.900 0.064 0.000 1.801 107 G CA 0.199 45.337 45.100 0.063 0.000 0.842 107 G HN 0.213 nan 8.290 nan 0.000 0.688 108 N N 0.189 118.899 118.700 0.016 0.000 2.348 108 N HA -0.113 4.627 4.740 -0.001 0.000 0.185 108 N C 2.045 177.524 175.510 -0.051 0.000 1.019 108 N CA 0.512 53.566 53.050 0.006 0.000 0.880 108 N CB -0.313 38.169 38.487 -0.009 0.000 0.965 108 N HN 0.092 nan 8.380 nan 0.000 0.437 109 V N 0.099 119.913 119.914 -0.166 0.000 2.453 109 V HA -0.229 3.891 4.120 -0.001 0.000 0.252 109 V C 1.443 177.349 176.094 -0.312 0.000 1.068 109 V CA 1.477 63.582 62.300 -0.325 0.000 1.070 109 V CB -0.493 31.044 31.823 -0.478 0.000 0.664 109 V HN 0.224 nan 8.190 nan 0.000 0.461 110 F N 0.210 120.138 119.950 -0.036 0.000 2.407 110 F HA 0.077 4.603 4.527 -0.000 0.000 0.299 110 F C 2.175 178.044 175.800 0.116 0.000 1.097 110 F CA 0.958 58.988 58.000 0.050 0.000 1.422 110 F CB -0.427 38.582 39.000 0.015 0.000 1.067 110 F HN 0.277 nan 8.300 nan 0.000 0.539 111 G N -0.445 108.472 108.800 0.194 0.000 2.985 111 G HA2 0.095 4.055 3.960 -0.001 0.000 0.209 111 G HA3 0.095 4.055 3.960 -0.001 0.000 0.209 111 G C 0.691 175.621 174.900 0.049 0.000 1.165 111 G CA -0.341 44.832 45.100 0.123 0.000 0.776 111 G HN 0.078 nan 8.290 nan 0.000 0.541 112 M N 1.221 120.824 119.600 0.005 0.000 2.246 112 M HA 0.105 4.585 4.480 -0.001 0.000 0.350 112 M C 1.590 177.868 176.300 -0.037 0.000 1.406 112 M CA 0.001 55.269 55.300 -0.054 0.000 1.089 112 M CB 1.298 33.814 32.600 -0.139 0.000 1.782 112 M HN 0.201 nan 8.290 nan 0.000 0.457 113 K N 2.322 122.700 120.400 -0.038 0.000 2.283 113 K HA -0.036 4.284 4.320 -0.001 0.000 0.202 113 K C 1.429 178.008 176.600 -0.035 0.000 1.048 113 K CA 1.617 57.889 56.287 -0.024 0.000 0.948 113 K CB -0.241 32.249 32.500 -0.017 0.000 0.742 113 K HN 0.672 nan 8.250 nan 0.000 0.458 114 A N 0.969 123.746 122.820 -0.073 0.000 2.235 114 A HA 0.241 4.561 4.320 -0.001 0.000 0.208 114 A C 0.346 177.889 177.584 -0.068 0.000 1.172 114 A CA 0.065 52.050 52.037 -0.085 0.000 0.786 114 A CB -0.379 18.528 19.000 -0.154 0.000 0.804 114 A HN 0.255 nan 8.150 nan 0.000 0.479 115 L N -1.603 119.593 121.223 -0.044 0.000 2.346 115 L HA 0.402 4.742 4.340 -0.001 0.000 0.274 115 L C 0.933 177.834 176.870 0.052 0.000 1.007 115 L CA -0.656 54.194 54.840 0.017 0.000 0.818 115 L CB 1.792 43.856 42.059 0.007 0.000 1.284 115 L HN 0.008 nan 8.230 nan 0.000 0.424 116 K N 0.625 121.075 120.400 0.083 0.000 2.186 116 K HA 0.151 4.471 4.320 -0.001 0.000 0.202 116 K C -0.022 176.635 176.600 0.095 0.000 1.052 116 K CA 0.722 57.052 56.287 0.072 0.000 0.965 116 K CB 0.298 32.844 32.500 0.077 0.000 0.746 116 K HN 0.530 nan 8.250 nan 0.000 0.457 117 N N -0.330 118.484 118.700 0.190 0.000 2.504 117 N HA 0.272 5.012 4.740 -0.001 0.000 0.268 117 N C -2.107 173.658 175.510 0.426 0.000 1.184 117 N CA -0.597 52.657 53.050 0.341 0.000 0.875 117 N CB 2.258 40.952 38.487 0.345 0.000 1.630 117 N HN -0.123 nan 8.380 nan 0.000 0.486 118 L N 0.801 122.392 121.223 0.613 0.000 2.543 118 L HA 0.530 4.870 4.340 -0.001 0.000 0.265 118 L C -1.362 175.790 176.870 0.470 0.000 0.945 118 L CA -0.293 54.804 54.840 0.429 0.000 0.869 118 L CB 1.743 43.916 42.059 0.189 0.000 1.294 118 L HN 0.566 nan 8.230 nan 0.000 0.405 119 R N 4.482 125.273 120.500 0.485 0.000 2.502 119 R HA 0.549 4.888 4.340 -0.001 0.000 0.300 119 R C -1.577 174.951 176.300 0.381 0.000 0.984 119 R CA -0.932 55.422 56.100 0.423 0.000 0.882 119 R CB 1.549 32.053 30.300 0.339 0.000 1.180 119 R HN 0.649 nan 8.270 nan 0.000 0.444 120 L N 6.187 127.607 121.223 0.328 0.000 2.385 120 L HA 0.123 4.463 4.340 -0.001 0.000 0.281 120 L C -0.131 176.742 176.870 0.005 0.000 1.106 120 L CA 0.243 55.116 54.840 0.055 0.000 0.856 120 L CB 0.714 42.775 42.059 0.004 0.000 1.186 120 L HN 0.766 nan 8.230 nan 0.000 0.453 121 L N 3.660 124.845 121.223 -0.063 0.000 2.253 121 L HA 0.339 4.679 4.340 -0.001 0.000 0.205 121 L C 0.456 177.261 176.870 -0.109 0.000 1.078 121 L CA 0.822 55.633 54.840 -0.049 0.000 0.805 121 L CB -0.551 41.486 42.059 -0.037 0.000 0.963 121 L HN 0.761 nan 8.230 nan 0.000 0.459 122 D N -2.439 117.863 120.400 -0.165 0.000 2.742 122 D HA 0.330 4.969 4.640 -0.001 0.000 0.262 122 D C -1.450 174.689 176.300 -0.268 0.000 1.240 122 D CA -0.456 53.384 54.000 -0.267 0.000 0.752 122 D CB 1.205 41.810 40.800 -0.325 0.000 1.290 122 D HN -0.179 nan 8.370 nan 0.000 0.420 123 F N -0.605 118.992 119.950 -0.588 0.000 2.645 123 F HA 0.744 5.270 4.527 -0.001 0.000 0.310 123 F C -1.392 173.979 175.800 -0.715 0.000 1.102 123 F CA -0.818 56.864 58.000 -0.530 0.000 0.952 123 F CB 1.710 40.500 39.000 -0.351 0.000 1.326 123 F HN 0.223 nan 8.300 nan 0.000 0.456 124 H N 1.247 120.311 119.070 -0.010 0.000 2.953 124 H HA 0.398 4.954 4.556 -0.001 0.000 0.290 124 H C -2.810 172.604 175.328 0.144 0.000 1.113 124 H CA -1.822 54.225 56.048 -0.002 0.000 1.454 124 H CB 1.367 31.151 29.762 0.036 0.000 1.525 124 H HN 0.375 nan 8.280 nan 0.000 0.505 125 P HA 0.112 nan 4.420 nan 0.000 0.280 125 P C -2.547 174.930 177.300 0.296 0.000 1.244 125 P CA -1.546 61.702 63.100 0.246 0.000 0.784 125 P CB 1.066 32.950 31.700 0.306 0.000 0.913 126 P HA 0.020 nan 4.420 nan 0.000 0.274 126 P C 0.706 178.178 177.300 0.286 0.000 1.256 126 P CA -0.298 62.973 63.100 0.284 0.000 0.795 126 P CB 0.708 32.569 31.700 0.269 0.000 1.038 127 Y N 0.924 121.323 120.300 0.164 0.000 2.102 127 Y HA -0.275 4.275 4.550 -0.001 0.000 0.280 127 Y C 2.201 178.164 175.900 0.105 0.000 1.178 127 Y CA 2.103 60.272 58.100 0.114 0.000 1.146 127 Y CB -0.292 38.212 38.460 0.074 0.000 0.968 127 Y HN 0.306 nan 8.280 nan 0.000 0.504 128 E N -1.373 118.965 120.200 0.230 0.000 2.338 128 E HA -0.213 4.137 4.350 -0.001 0.000 0.197 128 E C 1.700 178.437 176.600 0.229 0.000 1.007 128 E CA 0.994 57.503 56.400 0.182 0.000 0.849 128 E CB -0.471 29.380 29.700 0.252 0.000 0.774 128 E HN 0.683 nan 8.360 nan 0.000 0.506 129 Y N 0.146 120.550 120.300 0.173 0.000 2.262 129 Y HA -0.061 4.488 4.550 -0.001 0.000 0.295 129 Y C 2.115 178.161 175.900 0.242 0.000 1.121 129 Y CA 0.569 58.824 58.100 0.258 0.000 1.144 129 Y CB -0.065 38.515 38.460 0.201 0.000 1.043 129 Y HN -0.003 nan 8.280 nan 0.000 0.528 130 L N 1.803 123.145 121.223 0.199 0.000 2.141 130 L HA -0.152 4.188 4.340 -0.001 0.000 0.209 130 L C 2.491 179.333 176.870 -0.047 0.000 1.094 130 L CA 1.904 56.785 54.840 0.067 0.000 0.763 130 L CB -0.755 41.225 42.059 -0.131 0.000 0.908 130 L HN 0.357 nan 8.230 nan 0.000 0.437 131 R N -1.890 118.370 120.500 -0.400 0.000 2.293 131 R HA -0.150 4.190 4.340 -0.001 0.000 0.219 131 R C 0.882 176.806 176.300 -0.627 0.000 1.091 131 R CA 1.624 57.324 56.100 -0.668 0.000 1.004 131 R CB -0.912 28.832 30.300 -0.926 0.000 0.865 131 R HN 0.479 nan 8.270 nan 0.000 0.469 132 H N -0.791 118.134 119.070 -0.243 0.000 2.524 132 H HA 0.257 4.813 4.556 -0.001 0.000 0.280 132 H C -0.828 174.106 175.328 -0.657 0.000 1.018 132 H CA -0.193 55.610 56.048 -0.409 0.000 1.165 132 H CB 0.059 29.524 29.762 -0.494 0.000 1.411 132 H HN 0.044 nan 8.280 nan 0.000 0.569 133 F N -0.244 119.653 119.950 -0.087 0.000 2.546 133 F HA 0.329 4.856 4.527 -0.001 0.000 0.320 133 F C 1.027 176.829 175.800 0.004 0.000 1.076 133 F CA -0.936 57.033 58.000 -0.051 0.000 0.928 133 F CB 1.996 40.947 39.000 -0.081 0.000 1.189 133 F HN -0.183 nan 8.300 nan 0.000 0.465 134 K N 1.434 121.915 120.400 0.134 0.000 2.284 134 K HA 0.343 4.662 4.320 -0.001 0.000 0.198 134 K C 0.917 177.555 176.600 0.063 0.000 1.048 134 K CA 0.474 56.817 56.287 0.094 0.000 0.987 134 K CB 0.098 32.615 32.500 0.029 0.000 0.800 134 K HN 0.900 nan 8.250 nan 0.000 0.486 135 G N 1.991 110.825 108.800 0.057 0.000 2.750 135 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.228 135 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.228 135 G C -2.767 172.159 174.900 0.042 0.000 1.367 135 G CA -1.025 44.085 45.100 0.016 0.000 0.871 135 G HN -0.044 nan 8.290 nan 0.000 0.560 136 P HA 0.148 nan 4.420 nan 0.000 0.265 136 P C 0.689 178.002 177.300 0.022 0.000 1.193 136 P CA 0.296 63.441 63.100 0.076 0.000 0.765 136 P CB 0.812 32.569 31.700 0.095 0.000 0.823 137 Q N 1.893 121.698 119.800 0.009 0.000 2.119 137 Q HA -0.135 4.205 4.340 -0.001 0.000 0.201 137 Q C 0.558 176.309 176.000 -0.415 0.000 0.972 137 Q CA 1.758 57.430 55.803 -0.219 0.000 0.847 137 Q CB -0.105 28.467 28.738 -0.276 0.000 0.903 137 Q HN 0.432 nan 8.270 nan 0.000 0.433 138 F N -1.118 118.875 119.950 0.072 0.000 2.532 138 F HA 0.326 4.853 4.527 -0.000 0.000 0.278 138 F C 1.477 177.299 175.800 0.036 0.000 0.975 138 F CA 0.622 58.670 58.000 0.082 0.000 1.292 138 F CB -0.329 38.767 39.000 0.160 0.000 1.112 138 F HN 0.230 nan 8.300 nan 0.000 0.703 139 G N 0.919 109.855 108.800 0.226 0.000 2.692 139 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.248 139 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.248 139 G C 0.804 175.716 174.900 0.021 0.000 1.340 139 G CA -0.174 44.977 45.100 0.085 0.000 0.896 139 G HN 0.151 nan 8.290 nan 0.000 0.570 140 V N -0.033 119.757 119.914 -0.207 0.000 2.287 140 V HA -0.221 3.899 4.120 -0.001 0.000 0.248 140 V C 2.962 178.939 176.094 -0.193 0.000 1.053 140 V CA 2.950 64.924 62.300 -0.543 0.000 1.027 140 V CB -0.571 30.824 31.823 -0.713 0.000 0.646 140 V HN 0.666 nan 8.190 nan 0.000 0.447 141 Q N 0.129 119.867 119.800 -0.102 0.000 2.137 141 Q HA -0.010 4.330 4.340 -0.001 0.000 0.198 141 Q C 2.385 178.400 176.000 0.025 0.000 0.960 141 Q CA 1.611 57.394 55.803 -0.034 0.000 0.847 141 Q CB -1.040 27.682 28.738 -0.026 0.000 0.915 141 Q HN 0.654 nan 8.270 nan 0.000 0.448 142 G N 0.856 109.711 108.800 0.092 0.000 2.421 142 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.216 142 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.216 142 G C 1.581 176.510 174.900 0.048 0.000 1.171 142 G CA 0.592 45.840 45.100 0.246 0.000 0.775 142 G HN 0.317 nan 8.290 nan 0.000 0.543 143 I N 0.155 120.651 120.570 -0.125 0.000 2.179 143 I HA -0.174 3.996 4.170 -0.001 0.000 0.242 143 I C 3.061 178.871 176.117 -0.513 0.000 1.088 143 I CA 1.033 61.927 61.300 -0.676 0.000 1.357 143 I CB -0.214 37.720 38.000 -0.111 0.000 1.051 143 I HN 0.093 nan 8.210 nan 0.000 0.409 144 R N 0.347 120.791 120.500 -0.093 0.000 2.105 144 R HA -0.226 4.113 4.340 -0.001 0.000 0.239 144 R C 2.224 178.485 176.300 -0.066 0.000 1.135 144 R CA 1.630 57.713 56.100 -0.028 0.000 0.967 144 R CB -0.347 29.989 30.300 0.060 0.000 0.861 144 R HN 0.465 nan 8.270 nan 0.000 0.442 145 E N 0.702 120.872 120.200 -0.050 0.000 2.031 145 E HA -0.212 4.138 4.350 -0.001 0.000 0.193 145 E C 1.830 178.460 176.600 0.049 0.000 0.994 145 E CA 1.574 57.985 56.400 0.019 0.000 0.800 145 E CB -0.165 29.583 29.700 0.081 0.000 0.752 145 E HN 0.448 nan 8.360 nan 0.000 0.447 146 F N -0.692 119.279 119.950 0.035 0.000 2.325 146 F HA 0.008 4.535 4.527 -0.001 0.000 0.299 146 F C 1.909 177.702 175.800 -0.013 0.000 1.090 146 F CA 0.233 58.224 58.000 -0.015 0.000 1.392 146 F CB -0.057 38.884 39.000 -0.098 0.000 1.053 146 F HN -0.026 nan 8.300 nan 0.000 0.521 147 M N 1.245 120.796 119.600 -0.082 0.000 2.541 147 M HA 0.265 4.744 4.480 -0.001 0.000 0.252 147 M C 1.708 178.023 176.300 0.025 0.000 1.125 147 M CA 0.869 56.179 55.300 0.017 0.000 1.091 147 M CB -1.334 31.227 32.600 -0.066 0.000 1.420 147 M HN 0.469 nan 8.290 nan 0.000 0.486 148 G N 1.540 110.350 108.800 0.017 0.000 2.273 148 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.280 148 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.280 148 G C -0.181 174.728 174.900 0.015 0.000 1.047 148 G CA 0.138 45.251 45.100 0.022 0.000 0.869 148 G HN 0.358 nan 8.290 nan 0.000 0.502 149 V N 0.510 120.431 119.914 0.012 0.000 2.398 149 V HA 0.368 4.488 4.120 -0.001 0.000 0.282 149 V C 1.104 177.220 176.094 0.037 0.000 1.014 149 V CA 0.011 62.323 62.300 0.020 0.000 0.838 149 V CB 1.422 33.253 31.823 0.015 0.000 1.018 149 V HN 0.600 nan 8.190 nan 0.000 0.432 150 K N 1.644 122.064 120.400 0.034 0.000 2.262 150 K HA 0.078 4.398 4.320 -0.001 0.000 0.200 150 K C 0.837 177.466 176.600 0.047 0.000 1.049 150 K CA 1.412 57.721 56.287 0.037 0.000 0.979 150 K CB 0.600 33.115 32.500 0.026 0.000 0.773 150 K HN 0.561 nan 8.250 nan 0.000 0.474 151 D N 0.577 121.006 120.400 0.048 0.000 2.680 151 D HA 0.035 4.674 4.640 -0.001 0.000 0.295 151 D C 0.056 176.394 176.300 0.063 0.000 1.097 151 D CA -0.212 53.818 54.000 0.049 0.000 0.952 151 D CB 0.503 41.324 40.800 0.034 0.000 1.491 151 D HN 0.230 nan 8.370 nan 0.000 0.486 152 R N 0.799 121.330 120.500 0.053 0.000 2.637 152 R HA 0.460 4.800 4.340 -0.001 0.000 0.269 152 R C -2.326 174.012 176.300 0.064 0.000 1.089 152 R CA -1.297 54.833 56.100 0.049 0.000 1.177 152 R CB -0.574 29.743 30.300 0.028 0.000 1.091 152 R HN -0.052 nan 8.270 nan 0.000 0.540 153 P HA 0.007 nan 4.420 nan 0.000 0.269 153 P C -0.456 176.825 177.300 -0.032 0.000 1.215 153 P CA -0.044 63.075 63.100 0.033 0.000 0.780 153 P CB 0.461 32.180 31.700 0.032 0.000 0.898 154 L N 1.017 122.163 121.223 -0.129 0.000 2.439 154 L HA 0.462 4.801 4.340 -0.001 0.000 0.259 154 L C 1.033 177.840 176.870 -0.105 0.000 1.129 154 L CA -0.234 54.523 54.840 -0.139 0.000 0.803 154 L CB 0.716 42.626 42.059 -0.249 0.000 1.161 154 L HN 0.442 nan 8.230 nan 0.000 0.462 155 T N -0.913 113.598 114.554 -0.071 0.000 2.863 155 T HA 0.835 5.185 4.350 -0.001 0.000 0.285 155 T C -0.650 174.013 174.700 -0.061 0.000 1.009 155 T CA -0.774 61.291 62.100 -0.059 0.000 0.989 155 T CB 2.041 70.885 68.868 -0.041 0.000 1.004 155 T HN 0.727 nan 8.240 nan 0.000 0.455 156 A N 1.818 124.594 122.820 -0.074 0.000 2.498 156 A HA 0.889 5.208 4.320 -0.001 0.000 0.298 156 A C -0.384 177.138 177.584 -0.105 0.000 1.075 156 A CA -0.908 51.075 52.037 -0.090 0.000 0.714 156 A CB 1.924 20.868 19.000 -0.095 0.000 1.299 156 A HN 0.902 nan 8.150 nan 0.000 0.407 157 T N 0.789 115.256 114.554 -0.144 0.000 3.032 157 T HA 0.477 4.826 4.350 -0.001 0.000 0.312 157 T C -1.062 173.526 174.700 -0.185 0.000 1.078 157 T CA -0.320 61.685 62.100 -0.157 0.000 1.028 157 T CB 1.447 70.198 68.868 -0.195 0.000 1.091 157 T HN 0.592 nan 8.240 nan 0.000 0.457 158 V N 5.499 125.337 119.914 -0.126 0.000 2.432 158 V HA 0.350 4.470 4.120 -0.001 0.000 0.275 158 V C -2.064 173.943 176.094 -0.144 0.000 1.043 158 V CA -1.949 60.286 62.300 -0.109 0.000 0.925 158 V CB 1.043 32.861 31.823 -0.008 0.000 0.985 158 V HN 0.689 nan 8.190 nan 0.000 0.466 159 P HA 0.214 nan 4.420 nan 0.000 0.269 159 P C -0.752 176.579 177.300 0.052 0.000 1.215 159 P CA -0.133 62.825 63.100 -0.237 0.000 0.780 159 P CB 0.486 31.797 31.700 -0.648 0.000 0.898 160 K N 2.924 123.416 120.400 0.154 0.000 2.345 160 K HA 0.427 4.747 4.320 -0.001 0.000 0.255 160 K C -2.237 174.559 176.600 0.328 0.000 0.934 160 K CA -1.861 54.547 56.287 0.202 0.000 0.801 160 K CB 1.427 33.980 32.500 0.089 0.000 1.137 160 K HN 0.396 nan 8.250 nan 0.000 0.424 161 P HA 0.025 nan 4.420 nan 0.000 0.274 161 P C -0.300 177.141 177.300 0.236 0.000 1.260 161 P CA -0.264 62.883 63.100 0.080 0.000 0.793 161 P CB 0.707 32.339 31.700 -0.113 0.000 1.048 162 K N -0.762 119.730 120.400 0.153 0.000 2.361 162 K HA 0.167 4.487 4.320 -0.001 0.000 0.196 162 K C 0.688 177.424 176.600 0.227 0.000 1.039 162 K CA 0.514 56.920 56.287 0.198 0.000 1.001 162 K CB 0.057 32.643 32.500 0.143 0.000 0.795 162 K HN 0.303 nan 8.250 nan 0.000 0.495 163 M N -0.154 119.534 119.600 0.146 0.000 2.572 163 M HA 0.347 4.827 4.480 -0.001 0.000 0.299 163 M C 0.257 176.508 176.300 -0.082 0.000 1.205 163 M CA -0.159 55.244 55.300 0.170 0.000 0.876 163 M CB 1.661 34.314 32.600 0.087 0.000 1.728 163 M HN 0.382 nan 8.290 nan 0.000 0.458 164 G N 0.767 109.594 108.800 0.045 0.000 2.192 164 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.193 164 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.193 164 G C -0.982 173.796 174.900 -0.204 0.000 0.999 164 G CA -0.684 44.254 45.100 -0.269 0.000 0.659 164 G HN 0.651 nan 8.290 nan 0.000 0.503 165 W N 2.663 124.095 121.300 0.219 0.000 2.238 165 W HA 0.575 5.235 4.660 -0.001 0.000 0.321 165 W C 1.254 177.982 176.519 0.348 0.000 1.293 165 W CA 0.132 57.611 57.345 0.225 0.000 1.204 165 W CB 0.775 30.405 29.460 0.282 0.000 1.167 165 W HN 0.448 nan 8.180 nan 0.000 0.553 166 S N 0.774 116.754 115.700 0.467 0.000 2.589 166 S HA 0.086 4.556 4.470 -0.001 0.000 0.265 166 S C 0.739 175.563 174.600 0.373 0.000 1.342 166 S CA -0.738 57.697 58.200 0.391 0.000 1.005 166 S CB 1.070 64.419 63.200 0.248 0.000 0.909 166 S HN 0.396 nan 8.310 nan 0.000 0.555 167 V N 1.203 121.278 119.914 0.269 0.000 2.343 167 V HA -0.122 3.998 4.120 -0.001 0.000 0.247 167 V C 2.919 179.129 176.094 0.193 0.000 1.051 167 V CA 2.133 64.559 62.300 0.210 0.000 1.036 167 V CB -1.025 30.881 31.823 0.139 0.000 0.654 167 V HN 0.911 nan 8.190 nan 0.000 0.451 168 E N 0.156 120.455 120.200 0.165 0.000 2.072 168 E HA -0.216 4.134 4.350 -0.001 0.000 0.191 168 E C 2.258 178.937 176.600 0.132 0.000 0.985 168 E CA 1.406 57.879 56.400 0.122 0.000 0.801 168 E CB -0.049 29.709 29.700 0.096 0.000 0.750 168 E HN 0.714 nan 8.360 nan 0.000 0.452 169 E N -0.614 119.712 120.200 0.209 0.000 2.077 169 E HA -0.202 4.148 4.350 -0.001 0.000 0.193 169 E C 1.990 178.687 176.600 0.161 0.000 0.989 169 E CA 1.007 57.566 56.400 0.265 0.000 0.800 169 E CB -0.246 29.736 29.700 0.469 0.000 0.746 169 E HN 0.241 nan 8.360 nan 0.000 0.452 170 Y N 0.926 121.221 120.300 -0.009 0.000 2.181 170 Y HA -0.219 4.330 4.550 -0.001 0.000 0.288 170 Y C 2.266 177.980 175.900 -0.310 0.000 1.146 170 Y CA 1.294 59.199 58.100 -0.325 0.000 1.164 170 Y CB -0.434 37.908 38.460 -0.197 0.000 0.982 170 Y HN 0.020 nan 8.280 nan 0.000 0.515 171 A N -0.044 122.769 122.820 -0.013 0.000 1.908 171 A HA -0.252 4.068 4.320 -0.001 0.000 0.218 171 A C 2.083 179.611 177.584 -0.094 0.000 1.181 171 A CA 2.130 54.132 52.037 -0.060 0.000 0.627 171 A CB -0.677 18.336 19.000 0.021 0.000 0.818 171 A HN 0.611 nan 8.150 nan 0.000 0.445 172 E N -0.313 119.843 120.200 -0.074 0.000 2.047 172 E HA -0.119 4.230 4.350 -0.001 0.000 0.191 172 E C 1.968 178.503 176.600 -0.107 0.000 0.987 172 E CA 1.100 57.473 56.400 -0.045 0.000 0.799 172 E CB -0.226 29.468 29.700 -0.009 0.000 0.752 172 E HN 0.603 nan 8.360 nan 0.000 0.449 173 I N 1.354 121.757 120.570 -0.278 0.000 2.163 173 I HA -0.262 3.908 4.170 -0.001 0.000 0.243 173 I C 2.604 178.411 176.117 -0.517 0.000 1.085 173 I CA 1.205 62.247 61.300 -0.430 0.000 1.347 173 I CB -1.261 36.294 38.000 -0.742 0.000 1.044 173 I HN 0.055 nan 8.210 nan 0.000 0.408 174 A N 0.632 123.043 122.820 -0.681 0.000 1.892 174 A HA -0.307 4.013 4.320 -0.001 0.000 0.218 174 A C 2.400 179.698 177.584 -0.476 0.000 1.188 174 A CA 1.855 53.357 52.037 -0.891 0.000 0.631 174 A CB -1.395 16.959 19.000 -1.077 0.000 0.822 174 A HN 0.509 nan 8.150 nan 0.000 0.447 175 Y N 0.700 120.855 120.300 -0.242 0.000 2.114 175 Y HA -0.284 4.266 4.550 -0.001 0.000 0.282 175 Y C 2.505 178.374 175.900 -0.052 0.000 1.165 175 Y CA 2.326 60.410 58.100 -0.027 0.000 1.148 175 Y CB 0.007 38.450 38.460 -0.027 0.000 0.972 175 Y HN 0.356 nan 8.280 nan 0.000 0.504 176 E N 0.324 120.457 120.200 -0.110 0.000 2.047 176 E HA -0.190 4.160 4.350 -0.001 0.000 0.191 176 E C 2.317 178.778 176.600 -0.232 0.000 0.987 176 E CA 1.450 57.745 56.400 -0.176 0.000 0.799 176 E CB -0.557 29.081 29.700 -0.103 0.000 0.752 176 E HN 0.558 nan 8.360 nan 0.000 0.449 177 L N -0.457 120.588 121.223 -0.296 0.000 2.017 177 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 177 L C 2.658 179.408 176.870 -0.201 0.000 1.073 177 L CA 1.143 55.798 54.840 -0.307 0.000 0.745 177 L CB -0.482 41.294 42.059 -0.473 0.000 0.894 177 L HN 0.200 nan 8.230 nan 0.000 0.432 178 W N 0.278 121.424 121.300 -0.256 0.000 2.381 178 W HA -0.105 4.554 4.660 -0.001 0.000 0.301 178 W C 2.878 179.245 176.519 -0.253 0.000 1.205 178 W CA 1.069 58.276 57.345 -0.230 0.000 1.285 178 W CB -1.136 28.193 29.460 -0.218 0.000 1.133 178 W HN 0.136 nan 8.180 nan 0.000 0.521 179 S N -0.003 115.617 115.700 -0.133 0.000 2.383 179 S HA -0.118 4.352 4.470 -0.001 0.000 0.229 179 S C 2.039 176.545 174.600 -0.156 0.000 1.030 179 S CA 1.559 59.606 58.200 -0.253 0.000 1.002 179 S CB -0.821 62.051 63.200 -0.548 0.000 0.829 179 S HN 0.351 nan 8.310 nan 0.000 0.467 180 G N -0.121 108.594 108.800 -0.143 0.000 2.534 180 G HA2 0.317 4.277 3.960 -0.001 0.000 0.217 180 G HA3 0.317 4.277 3.960 -0.001 0.000 0.217 180 G C 0.914 175.765 174.900 -0.082 0.000 1.128 180 G CA 0.754 45.785 45.100 -0.116 0.000 0.784 180 G HN 0.788 nan 8.290 nan 0.000 0.542 181 G N -0.812 107.955 108.800 -0.054 0.000 2.318 181 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.172 181 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.172 181 G C 0.232 175.131 174.900 -0.002 0.000 1.002 181 G CA -0.266 44.818 45.100 -0.028 0.000 0.697 181 G HN 0.175 nan 8.290 nan 0.000 0.483 182 I N 2.445 123.013 120.570 -0.002 0.000 2.710 182 I HA 0.132 4.302 4.170 -0.001 0.000 0.286 182 I C 1.073 177.269 176.117 0.130 0.000 1.181 182 I CA 0.218 61.525 61.300 0.011 0.000 1.430 182 I CB 0.596 38.551 38.000 -0.075 0.000 1.367 182 I HN 0.140 nan 8.210 nan 0.000 0.577 183 D N 5.432 125.886 120.400 0.090 0.000 2.162 183 D HA 0.061 4.701 4.640 -0.001 0.000 0.205 183 D C 0.363 176.801 176.300 0.230 0.000 0.964 183 D CA 1.167 55.241 54.000 0.124 0.000 0.847 183 D CB 0.468 41.296 40.800 0.047 0.000 0.988 183 D HN 0.320 nan 8.370 nan 0.000 0.480 184 L N 1.761 123.070 121.223 0.143 0.000 2.372 184 L HA 0.325 4.665 4.340 -0.001 0.000 0.274 184 L C -0.635 176.235 176.870 0.000 0.000 0.988 184 L CA -0.937 53.981 54.840 0.130 0.000 0.833 184 L CB 2.419 44.449 42.059 -0.049 0.000 1.236 184 L HN -0.113 nan 8.230 nan 0.000 0.410 185 L N 4.083 125.297 121.223 -0.016 0.000 2.416 185 L HA 0.330 4.670 4.340 -0.001 0.000 0.272 185 L C -0.113 176.727 176.870 -0.048 0.000 1.161 185 L CA 0.519 55.154 54.840 -0.342 0.000 0.845 185 L CB 0.631 42.166 42.059 -0.872 0.000 1.119 185 L HN 0.591 nan 8.230 nan 0.000 0.464 186 K N 3.332 123.677 120.400 -0.092 0.000 2.426 186 K HA 0.341 4.661 4.320 -0.001 0.000 0.254 186 K C -1.231 175.431 176.600 0.103 0.000 0.936 186 K CA -0.733 55.564 56.287 0.017 0.000 0.801 186 K CB 1.020 33.478 32.500 -0.069 0.000 1.139 186 K HN 0.602 nan 8.250 nan 0.000 0.424 187 D N 2.481 123.032 120.400 0.251 0.000 2.372 187 D HA 0.003 4.643 4.640 -0.001 0.000 0.243 187 D C -0.348 176.084 176.300 0.219 0.000 1.121 187 D CA 0.158 54.336 54.000 0.296 0.000 0.898 187 D CB 1.143 42.184 40.800 0.402 0.000 1.202 187 D HN 0.559 nan 8.370 nan 0.000 0.428 188 D N 0.351 120.876 120.400 0.208 0.000 2.382 188 D HA -0.074 4.566 4.640 -0.001 0.000 0.240 188 D C 1.513 177.921 176.300 0.180 0.000 1.146 188 D CA -0.198 53.921 54.000 0.199 0.000 0.897 188 D CB 0.808 41.727 40.800 0.199 0.000 1.197 188 D HN 0.286 nan 8.370 nan 0.000 0.432 189 E N 2.352 122.555 120.200 0.005 0.000 2.160 189 E HA -0.270 4.080 4.350 -0.001 0.000 0.195 189 E C 0.543 177.153 176.600 0.017 0.000 0.991 189 E CA 1.150 57.441 56.400 -0.182 0.000 0.810 189 E CB -0.370 28.923 29.700 -0.677 0.000 0.742 189 E HN 0.452 nan 8.360 nan 0.000 0.466 190 N N 0.122 118.899 118.700 0.129 0.000 2.463 190 N HA 0.005 4.745 4.740 -0.001 0.000 0.181 190 N C -0.331 175.401 175.510 0.370 0.000 1.078 190 N CA 0.151 53.324 53.050 0.205 0.000 0.902 190 N CB -0.252 38.368 38.487 0.222 0.000 0.970 190 N HN 0.144 nan 8.380 nan 0.000 0.451 191 F N 2.170 122.262 119.950 0.236 0.000 2.406 191 F HA 0.172 4.698 4.527 -0.001 0.000 0.358 191 F C 1.463 177.366 175.800 0.171 0.000 1.161 191 F CA -0.359 57.863 58.000 0.370 0.000 1.185 191 F CB 0.377 39.567 39.000 0.316 0.000 1.421 191 F HN -0.053 nan 8.300 nan 0.000 0.576 192 T N 0.002 114.358 114.554 -0.330 0.000 3.587 192 T HA 0.309 4.659 4.350 -0.001 0.000 0.221 192 T C 0.292 174.607 174.700 -0.643 0.000 0.921 192 T CA -0.012 61.849 62.100 -0.398 0.000 1.426 192 T CB 0.291 68.945 68.868 -0.357 0.000 1.340 192 T HN 0.338 nan 8.240 nan 0.000 0.423 193 S N -0.137 114.900 115.700 -1.105 0.000 2.562 193 S HA 0.670 5.139 4.470 -0.001 0.000 0.274 193 S C -2.179 171.703 174.600 -1.197 0.000 1.160 193 S CA -0.936 56.760 58.200 -0.841 0.000 0.933 193 S CB 0.640 63.617 63.200 -0.373 0.000 1.100 193 S HN 0.392 nan 8.310 nan 0.000 0.468 194 F N 3.168 122.821 119.950 -0.495 0.000 2.626 194 F HA 0.493 5.020 4.527 -0.000 0.000 0.311 194 F C -1.749 173.705 175.800 -0.577 0.000 1.088 194 F CA -1.925 55.683 58.000 -0.653 0.000 0.949 194 F CB 1.581 39.813 39.000 -1.280 0.000 1.322 194 F HN 0.304 nan 8.300 nan 0.000 0.461 195 P HA -0.177 nan 4.420 nan 0.000 0.217 195 P C 0.994 178.273 177.300 -0.034 0.000 1.148 195 P CA 1.648 64.699 63.100 -0.081 0.000 0.828 195 P CB -0.215 31.514 31.700 0.048 0.000 0.783 196 F N -3.382 116.639 119.950 0.119 0.000 2.765 196 F HA 0.382 4.908 4.527 -0.000 0.000 0.302 196 F C 0.495 176.373 175.800 0.129 0.000 1.111 196 F CA -0.367 57.694 58.000 0.102 0.000 1.359 196 F CB -0.511 38.535 39.000 0.077 0.000 1.097 196 F HN -0.212 nan 8.300 nan 0.000 0.577 197 N N 1.477 120.091 118.700 -0.145 0.000 2.839 197 N HA 0.187 4.927 4.740 -0.001 0.000 0.230 197 N C -1.288 174.135 175.510 -0.145 0.000 1.388 197 N CA -0.205 52.837 53.050 -0.013 0.000 0.747 197 N CB 0.769 39.343 38.487 0.144 0.000 1.411 197 N HN 0.200 nan 8.380 nan 0.000 0.556 198 R N 0.991 121.439 120.500 -0.087 0.000 2.441 198 R HA 0.236 4.575 4.340 -0.001 0.000 0.284 198 R C 1.211 177.493 176.300 -0.030 0.000 1.070 198 R CA -0.487 55.564 56.100 -0.082 0.000 1.047 198 R CB 0.950 31.229 30.300 -0.034 0.000 1.016 198 R HN 0.323 nan 8.270 nan 0.000 0.477 199 F N 1.935 121.800 119.950 -0.142 0.000 2.134 199 F HA -0.208 4.319 4.527 -0.001 0.000 0.299 199 F C 2.139 177.933 175.800 -0.010 0.000 1.097 199 F CA 1.899 59.845 58.000 -0.090 0.000 1.264 199 F CB 0.099 39.027 39.000 -0.120 0.000 1.001 199 F HN 0.669 nan 8.300 nan 0.000 0.479 200 E N -0.016 120.294 120.200 0.184 0.000 2.077 200 E HA -0.246 4.104 4.350 -0.001 0.000 0.193 200 E C 2.095 178.718 176.600 0.037 0.000 0.989 200 E CA 1.684 58.161 56.400 0.128 0.000 0.800 200 E CB -0.150 29.618 29.700 0.113 0.000 0.746 200 E HN 0.578 nan 8.360 nan 0.000 0.452 201 E N -0.035 120.178 120.200 0.022 0.000 2.072 201 E HA -0.189 4.160 4.350 -0.001 0.000 0.191 201 E C 2.231 178.841 176.600 0.017 0.000 0.985 201 E CA 0.713 57.129 56.400 0.027 0.000 0.801 201 E CB -0.063 29.659 29.700 0.035 0.000 0.750 201 E HN 0.113 nan 8.360 nan 0.000 0.452 202 R N 0.879 121.359 120.500 -0.034 0.000 2.081 202 R HA -0.154 4.186 4.340 -0.001 0.000 0.235 202 R C 2.498 178.798 176.300 -0.001 0.000 1.131 202 R CA 1.612 57.698 56.100 -0.023 0.000 0.960 202 R CB -0.250 30.001 30.300 -0.082 0.000 0.856 202 R HN 0.195 nan 8.270 nan 0.000 0.436 203 V N -1.320 118.530 119.914 -0.106 0.000 2.343 203 V HA -0.177 3.943 4.120 -0.001 0.000 0.247 203 V C 2.036 178.267 176.094 0.229 0.000 1.051 203 V CA 1.719 64.076 62.300 0.095 0.000 1.036 203 V CB -0.689 31.143 31.823 0.016 0.000 0.654 203 V HN 0.267 nan 8.190 nan 0.000 0.451 204 R N 0.427 121.000 120.500 0.122 0.000 2.189 204 R HA -0.025 4.314 4.340 -0.001 0.000 0.218 204 R C 2.320 178.696 176.300 0.127 0.000 1.074 204 R CA 1.398 57.572 56.100 0.123 0.000 0.991 204 R CB -0.235 30.113 30.300 0.079 0.000 0.883 204 R HN 0.524 nan 8.270 nan 0.000 0.457 205 K N 0.477 120.944 120.400 0.113 0.000 2.141 205 K HA 0.060 4.379 4.320 -0.001 0.000 0.202 205 K C 1.748 178.411 176.600 0.104 0.000 1.045 205 K CA 0.741 57.086 56.287 0.098 0.000 0.971 205 K CB -0.019 32.530 32.500 0.081 0.000 0.795 205 K HN -0.040 nan 8.250 nan 0.000 0.459 206 L N 0.498 121.777 121.223 0.094 0.000 2.141 206 L HA -0.092 4.248 4.340 -0.001 0.000 0.209 206 L C 1.818 178.671 176.870 -0.028 0.000 1.094 206 L CA 1.662 56.515 54.840 0.022 0.000 0.763 206 L CB -0.758 41.269 42.059 -0.053 0.000 0.908 206 L HN 0.257 nan 8.230 nan 0.000 0.437 207 Y N -0.165 120.244 120.300 0.182 0.000 2.457 207 Y HA -0.090 4.459 4.550 -0.000 0.000 0.292 207 Y C 2.665 178.593 175.900 0.047 0.000 1.125 207 Y CA 0.521 58.685 58.100 0.107 0.000 1.254 207 Y CB -0.185 38.328 38.460 0.089 0.000 1.012 207 Y HN 0.105 nan 8.280 nan 0.000 0.555 208 R N -0.654 119.944 120.500 0.163 0.000 2.092 208 R HA -0.104 4.235 4.340 -0.001 0.000 0.231 208 R C 2.095 178.442 176.300 0.078 0.000 1.119 208 R CA 1.388 57.547 56.100 0.099 0.000 0.970 208 R CB -0.569 29.780 30.300 0.081 0.000 0.864 208 R HN 0.167 nan 8.270 nan 0.000 0.440 209 V N 1.249 121.225 119.914 0.103 0.000 2.358 209 V HA -0.227 3.893 4.120 -0.001 0.000 0.246 209 V C 2.545 178.702 176.094 0.106 0.000 1.047 209 V CA 1.550 63.946 62.300 0.160 0.000 1.035 209 V CB -0.592 31.377 31.823 0.243 0.000 0.658 209 V HN 0.286 nan 8.190 nan 0.000 0.452 210 R N 0.576 121.029 120.500 -0.078 0.000 2.083 210 R HA -0.194 4.145 4.340 -0.001 0.000 0.237 210 R C 1.934 178.057 176.300 -0.295 0.000 1.137 210 R CA 2.239 57.994 56.100 -0.575 0.000 0.951 210 R CB -0.820 29.115 30.300 -0.608 0.000 0.851 210 R HN 0.494 nan 8.270 nan 0.000 0.434 211 D N 0.031 120.369 120.400 -0.102 0.000 2.144 211 D HA -0.158 4.482 4.640 -0.001 0.000 0.199 211 D C 1.975 178.256 176.300 -0.030 0.000 0.984 211 D CA 0.876 54.845 54.000 -0.052 0.000 0.834 211 D CB -0.272 40.530 40.800 0.003 0.000 0.955 211 D HN 0.297 nan 8.370 nan 0.000 0.465 212 R N 0.785 121.291 120.500 0.009 0.000 2.073 212 R HA -0.116 4.224 4.340 -0.001 0.000 0.234 212 R C 2.036 178.369 176.300 0.055 0.000 1.134 212 R CA 1.177 57.309 56.100 0.054 0.000 0.952 212 R CB -0.256 30.107 30.300 0.106 0.000 0.850 212 R HN 0.009 nan 8.270 nan 0.000 0.433 213 V N 1.539 121.469 119.914 0.027 0.000 2.427 213 V HA -0.194 3.926 4.120 -0.001 0.000 0.248 213 V C 2.076 178.116 176.094 -0.090 0.000 1.051 213 V CA 2.012 64.292 62.300 -0.034 0.000 1.048 213 V CB -0.499 31.268 31.823 -0.093 0.000 0.666 213 V HN 0.431 nan 8.190 nan 0.000 0.456 214 E N 0.511 120.632 120.200 -0.131 0.000 2.118 214 E HA -0.219 4.130 4.350 -0.001 0.000 0.195 214 E C 2.317 178.886 176.600 -0.051 0.000 0.992 214 E CA 1.376 57.713 56.400 -0.105 0.000 0.804 214 E CB -0.308 29.326 29.700 -0.110 0.000 0.741 214 E HN 0.621 nan 8.360 nan 0.000 0.458 215 A N 1.303 124.105 122.820 -0.029 0.000 1.930 215 A HA -0.195 4.125 4.320 -0.001 0.000 0.217 215 A C 1.873 179.456 177.584 -0.002 0.000 1.175 215 A CA 1.257 53.289 52.037 -0.009 0.000 0.627 215 A CB -0.240 18.762 19.000 0.003 0.000 0.815 215 A HN 0.138 nan 8.150 nan 0.000 0.443 216 E N -0.858 119.345 120.200 0.005 0.000 2.158 216 E HA -0.086 4.264 4.350 -0.001 0.000 0.191 216 E C 1.952 178.546 176.600 -0.009 0.000 0.982 216 E CA 1.452 57.859 56.400 0.012 0.000 0.823 216 E CB -0.047 29.678 29.700 0.041 0.000 0.766 216 E HN 0.813 nan 8.360 nan 0.000 0.468 217 T N -4.040 110.498 114.554 -0.027 0.000 2.990 217 T HA 0.263 4.612 4.350 -0.001 0.000 0.250 217 T C 1.627 176.310 174.700 -0.028 0.000 1.041 217 T CA 0.351 62.431 62.100 -0.034 0.000 1.010 217 T CB 0.760 69.597 68.868 -0.052 0.000 1.003 217 T HN 0.216 nan 8.240 nan 0.000 0.499 218 G N 1.252 110.036 108.800 -0.027 0.000 2.168 218 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.263 218 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.263 218 G C -0.229 174.657 174.900 -0.024 0.000 0.977 218 G CA 0.385 45.472 45.100 -0.021 0.000 0.659 218 G HN 0.670 nan 8.290 nan 0.000 0.533 219 E N 0.207 120.385 120.200 -0.038 0.000 2.195 219 E HA 0.488 4.837 4.350 -0.001 0.000 0.271 219 E C -0.167 176.399 176.600 -0.057 0.000 0.923 219 E CA -0.558 55.821 56.400 -0.036 0.000 0.790 219 E CB 1.188 30.867 29.700 -0.035 0.000 1.155 219 E HN 0.106 nan 8.360 nan 0.000 0.402 220 T N 3.561 118.094 114.554 -0.034 0.000 2.901 220 T HA 0.171 4.521 4.350 -0.001 0.000 0.301 220 T C -0.186 174.468 174.700 -0.077 0.000 1.012 220 T CA -0.239 61.839 62.100 -0.037 0.000 1.135 220 T CB 0.339 69.225 68.868 0.031 0.000 0.936 220 T HN 0.099 nan 8.240 nan 0.000 0.539 221 K N 3.095 123.384 120.400 -0.186 0.000 2.371 221 K HA 0.599 4.918 4.320 -0.001 0.000 0.251 221 K C -0.200 176.275 176.600 -0.207 0.000 0.934 221 K CA -0.833 55.239 56.287 -0.360 0.000 0.798 221 K CB 2.558 34.441 32.500 -1.029 0.000 1.204 221 K HN 0.495 nan 8.250 nan 0.000 0.427 222 E N 0.727 120.974 120.200 0.078 0.000 2.450 222 E HA 0.398 4.748 4.350 -0.001 0.000 0.272 222 E C -1.446 175.472 176.600 0.530 0.000 0.967 222 E CA -0.700 55.887 56.400 0.311 0.000 0.818 222 E CB 1.951 31.947 29.700 0.492 0.000 1.401 222 E HN 0.356 nan 8.360 nan 0.000 0.450 223 Y N 1.493 121.987 120.300 0.324 0.000 2.333 223 Y HA 0.328 4.878 4.550 -0.000 0.000 0.324 223 Y C -0.937 175.044 175.900 0.135 0.000 1.033 223 Y CA -1.086 57.159 58.100 0.242 0.000 1.224 223 Y CB 0.325 38.894 38.460 0.182 0.000 1.120 223 Y HN 0.369 nan 8.280 nan 0.000 0.457 224 L N 8.170 129.488 121.223 0.158 0.000 2.382 224 L HA 0.254 4.594 4.340 -0.001 0.000 0.259 224 L C 0.490 177.308 176.870 -0.087 0.000 1.291 224 L CA 0.127 54.914 54.840 -0.087 0.000 1.176 224 L CB -0.251 41.621 42.059 -0.312 0.000 1.373 224 L HN 0.537 nan 8.230 nan 0.000 0.426 225 I N 2.233 122.619 120.570 -0.307 0.000 2.441 225 I HA 0.043 4.213 4.170 -0.001 0.000 0.287 225 I C 0.620 176.738 176.117 0.002 0.000 1.049 225 I CA -0.034 60.983 61.300 -0.473 0.000 1.381 225 I CB 0.819 38.330 38.000 -0.816 0.000 1.409 225 I HN 0.550 nan 8.210 nan 0.000 0.523 226 N N 7.519 126.297 118.700 0.131 0.000 2.415 226 N HA 0.159 4.899 4.740 -0.001 0.000 0.250 226 N C 0.943 176.547 175.510 0.157 0.000 1.127 226 N CA -0.334 52.813 53.050 0.163 0.000 0.945 226 N CB 0.506 39.107 38.487 0.189 0.000 1.196 226 N HN 0.675 nan 8.380 nan 0.000 0.499 227 I N 0.148 120.744 120.570 0.043 0.000 3.875 227 I HA 0.187 4.357 4.170 -0.001 0.000 0.329 227 I C 0.039 176.062 176.117 -0.158 0.000 1.295 227 I CA -0.328 60.876 61.300 -0.160 0.000 1.129 227 I CB 0.062 37.983 38.000 -0.132 0.000 1.008 227 I HN 0.148 nan 8.210 nan 0.000 0.413 228 T N 2.577 117.086 114.554 -0.075 0.000 2.908 228 T HA 0.486 4.836 4.350 -0.001 0.000 0.301 228 T C 0.414 175.048 174.700 -0.110 0.000 1.019 228 T CA 0.700 62.760 62.100 -0.067 0.000 1.152 228 T CB 0.775 69.622 68.868 -0.034 0.000 0.966 228 T HN 0.756 nan 8.240 nan 0.000 0.540 229 G N 3.370 112.113 108.800 -0.094 0.000 2.342 229 G HA2 0.484 4.443 3.960 -0.001 0.000 0.297 229 G HA3 0.484 4.443 3.960 -0.001 0.000 0.297 229 G C -3.256 171.603 174.900 -0.068 0.000 1.313 229 G CA -1.134 43.905 45.100 -0.101 0.000 0.830 229 G HN 0.483 nan 8.290 nan 0.000 0.506 230 P HA 0.185 nan 4.420 nan 0.000 0.265 230 P C 1.463 178.741 177.300 -0.037 0.000 1.187 230 P CA -0.193 62.880 63.100 -0.045 0.000 0.766 230 P CB 0.794 32.464 31.700 -0.049 0.000 0.820 231 V N 2.383 122.289 119.914 -0.014 0.000 2.332 231 V HA -0.324 3.796 4.120 -0.001 0.000 0.248 231 V C 1.943 178.054 176.094 0.027 0.000 1.055 231 V CA 2.402 64.716 62.300 0.023 0.000 1.038 231 V CB -1.946 29.906 31.823 0.048 0.000 0.651 231 V HN 0.638 nan 8.190 nan 0.000 0.450 232 N N 1.165 119.862 118.700 -0.005 0.000 2.166 232 N HA -0.186 4.554 4.740 -0.001 0.000 0.186 232 N C 1.789 177.283 175.510 -0.027 0.000 1.019 232 N CA 1.666 54.713 53.050 -0.004 0.000 0.856 232 N CB -0.377 38.096 38.487 -0.024 0.000 0.993 232 N HN 0.366 nan 8.380 nan 0.000 0.426 233 I N 1.130 121.664 120.570 -0.060 0.000 2.179 233 I HA -0.195 3.975 4.170 -0.001 0.000 0.242 233 I C 2.412 178.439 176.117 -0.149 0.000 1.088 233 I CA 1.329 62.562 61.300 -0.112 0.000 1.357 233 I CB -1.065 36.855 38.000 -0.133 0.000 1.051 233 I HN 0.335 nan 8.210 nan 0.000 0.409 234 M N 0.035 119.566 119.600 -0.115 0.000 2.108 234 M HA -0.242 4.238 4.480 -0.001 0.000 0.261 234 M C 2.231 178.478 176.300 -0.087 0.000 1.066 234 M CA 1.748 56.975 55.300 -0.123 0.000 1.107 234 M CB -0.683 31.884 32.600 -0.056 0.000 1.356 234 M HN 0.266 nan 8.290 nan 0.000 0.406 235 E N 1.128 121.316 120.200 -0.019 0.000 2.058 235 E HA -0.213 4.137 4.350 -0.001 0.000 0.194 235 E C 1.904 178.486 176.600 -0.030 0.000 0.997 235 E CA 1.474 57.875 56.400 0.002 0.000 0.801 235 E CB 0.100 29.858 29.700 0.097 0.000 0.746 235 E HN 0.419 nan 8.360 nan 0.000 0.450 236 K N 0.007 120.381 120.400 -0.044 0.000 2.063 236 K HA -0.151 4.168 4.320 -0.001 0.000 0.208 236 K C 2.382 178.937 176.600 -0.075 0.000 1.048 236 K CA 1.511 57.768 56.287 -0.049 0.000 0.928 236 K CB -0.108 32.359 32.500 -0.054 0.000 0.713 236 K HN 0.094 nan 8.250 nan 0.000 0.442 237 R N 0.195 120.584 120.500 -0.185 0.000 2.092 237 R HA -0.038 4.301 4.340 -0.001 0.000 0.231 237 R C 2.366 178.629 176.300 -0.062 0.000 1.119 237 R CA 1.022 56.945 56.100 -0.295 0.000 0.970 237 R CB -0.257 29.479 30.300 -0.941 0.000 0.864 237 R HN 0.176 nan 8.270 nan 0.000 0.440 238 A N 1.403 124.185 122.820 -0.064 0.000 1.933 238 A HA -0.195 4.125 4.320 -0.001 0.000 0.218 238 A C 1.858 179.445 177.584 0.005 0.000 1.175 238 A CA 1.348 53.382 52.037 -0.005 0.000 0.628 238 A CB -0.273 18.714 19.000 -0.021 0.000 0.814 238 A HN 0.308 nan 8.150 nan 0.000 0.444 239 E N -0.652 119.545 120.200 -0.005 0.000 2.077 239 E HA -0.169 4.181 4.350 -0.001 0.000 0.193 239 E C 2.067 178.673 176.600 0.011 0.000 0.989 239 E CA 1.437 57.835 56.400 -0.003 0.000 0.800 239 E CB -0.267 29.431 29.700 -0.003 0.000 0.746 239 E HN 0.673 nan 8.360 nan 0.000 0.452 240 M N 0.210 119.842 119.600 0.053 0.000 2.117 240 M HA -0.158 4.321 4.480 -0.001 0.000 0.262 240 M C 2.372 178.695 176.300 0.040 0.000 1.065 240 M CA 1.046 56.396 55.300 0.083 0.000 1.114 240 M CB -0.111 32.606 32.600 0.194 0.000 1.361 240 M HN 0.007 nan 8.290 nan 0.000 0.408 241 V N 0.401 120.352 119.914 0.062 0.000 2.295 241 V HA -0.250 3.870 4.120 -0.001 0.000 0.246 241 V C 2.650 178.624 176.094 -0.199 0.000 1.049 241 V CA 2.045 64.300 62.300 -0.075 0.000 1.024 241 V CB -1.205 30.646 31.823 0.047 0.000 0.648 241 V HN 0.524 nan 8.190 nan 0.000 0.447 242 A N 0.159 122.916 122.820 -0.106 0.000 1.940 242 A HA -0.283 4.037 4.320 -0.001 0.000 0.219 242 A C 2.009 179.520 177.584 -0.122 0.000 1.176 242 A CA 2.409 54.376 52.037 -0.117 0.000 0.631 242 A CB -0.854 18.106 19.000 -0.067 0.000 0.814 242 A HN 0.623 nan 8.150 nan 0.000 0.446 243 N N -0.286 118.361 118.700 -0.089 0.000 2.309 243 N HA -0.084 4.656 4.740 -0.001 0.000 0.182 243 N C 1.310 176.762 175.510 -0.095 0.000 1.018 243 N CA 1.093 54.101 53.050 -0.071 0.000 0.876 243 N CB -0.005 38.462 38.487 -0.033 0.000 0.972 243 N HN 0.405 nan 8.380 nan 0.000 0.434 244 E N -0.871 119.229 120.200 -0.167 0.000 2.489 244 E HA 0.124 4.473 4.350 -0.001 0.000 0.193 244 E C 0.959 177.403 176.600 -0.260 0.000 1.057 244 E CA 0.372 56.656 56.400 -0.194 0.000 0.866 244 E CB 0.287 29.843 29.700 -0.241 0.000 0.916 244 E HN 0.393 nan 8.360 nan 0.000 0.500 245 G N 0.953 109.588 108.800 -0.274 0.000 2.159 245 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.227 245 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.227 245 G C 0.614 175.340 174.900 -0.291 0.000 0.986 245 G CA -0.145 44.822 45.100 -0.222 0.000 0.651 245 G HN 0.465 nan 8.290 nan 0.000 0.523 246 G N -0.718 107.783 108.800 -0.498 0.000 2.483 246 G HA2 0.479 4.438 3.960 -0.001 0.000 0.248 246 G HA3 0.479 4.438 3.960 -0.001 0.000 0.248 246 G C 0.531 175.306 174.900 -0.209 0.000 1.248 246 G CA 0.164 45.048 45.100 -0.360 0.000 0.838 246 G HN 0.383 nan 8.290 nan 0.000 0.566 247 Q N 0.071 119.764 119.800 -0.178 0.000 2.189 247 Q HA 0.189 4.529 4.340 -0.001 0.000 0.223 247 Q C -0.877 174.885 176.000 -0.396 0.000 0.828 247 Q CA 0.160 55.672 55.803 -0.485 0.000 0.967 247 Q CB 0.974 29.071 28.738 -1.069 0.000 1.139 247 Q HN 0.664 nan 8.270 nan 0.000 0.497 248 Y N -0.014 120.236 120.300 -0.082 0.000 2.524 248 Y HA 0.446 4.996 4.550 -0.001 0.000 0.347 248 Y C -0.442 175.496 175.900 0.062 0.000 1.005 248 Y CA -1.313 56.807 58.100 0.034 0.000 1.025 248 Y CB 1.990 40.529 38.460 0.130 0.000 1.275 248 Y HN -0.212 nan 8.280 nan 0.000 0.460 249 V N 1.047 121.133 119.914 0.286 0.000 2.823 249 V HA 0.643 4.763 4.120 -0.001 0.000 0.312 249 V C -0.840 175.384 176.094 0.217 0.000 1.072 249 V CA -1.085 61.332 62.300 0.195 0.000 0.937 249 V CB 2.010 33.911 31.823 0.131 0.000 1.013 249 V HN 0.858 nan 8.190 nan 0.000 0.430 250 M N 4.416 124.112 119.600 0.160 0.000 2.268 250 M HA 0.709 5.188 4.480 -0.001 0.000 0.344 250 M C -1.759 174.631 176.300 0.149 0.000 1.106 250 M CA -0.485 54.931 55.300 0.194 0.000 1.010 250 M CB 1.233 33.917 32.600 0.140 0.000 1.649 250 M HN 0.784 nan 8.290 nan 0.000 0.443 251 I N 3.698 124.358 120.570 0.150 0.000 2.545 251 I HA 0.288 4.457 4.170 -0.001 0.000 0.292 251 I C -0.976 175.193 176.117 0.087 0.000 1.040 251 I CA -0.911 60.441 61.300 0.088 0.000 1.068 251 I CB 2.187 40.225 38.000 0.063 0.000 1.251 251 I HN 0.583 nan 8.210 nan 0.000 0.424 252 D N 6.609 127.040 120.400 0.052 0.000 2.453 252 D HA 0.175 4.815 4.640 -0.001 0.000 0.223 252 D C 1.306 177.606 176.300 0.000 0.000 1.183 252 D CA -0.024 54.004 54.000 0.047 0.000 0.933 252 D CB 0.794 41.593 40.800 -0.001 0.000 1.038 252 D HN 0.508 nan 8.370 nan 0.000 0.513 253 I N -1.122 119.434 120.570 -0.023 0.000 2.676 253 I HA -0.146 4.023 4.170 -0.001 0.000 0.259 253 I C 1.426 177.407 176.117 -0.227 0.000 1.194 253 I CA 0.487 61.715 61.300 -0.120 0.000 1.473 253 I CB 0.017 37.938 38.000 -0.131 0.000 1.096 253 I HN 0.003 nan 8.210 nan 0.000 0.443 254 V N 1.156 120.997 119.914 -0.122 0.000 2.346 254 V HA -0.140 3.980 4.120 -0.001 0.000 0.244 254 V C 2.652 178.714 176.094 -0.053 0.000 1.037 254 V CA 1.617 63.865 62.300 -0.087 0.000 1.029 254 V CB -0.187 31.675 31.823 0.064 0.000 0.663 254 V HN 0.364 nan 8.190 nan 0.000 0.454 255 V N 0.545 120.448 119.914 -0.019 0.000 2.358 255 V HA -0.199 3.921 4.120 -0.001 0.000 0.246 255 V C 2.672 178.745 176.094 -0.035 0.000 1.047 255 V CA 1.965 64.259 62.300 -0.009 0.000 1.035 255 V CB -1.159 30.664 31.823 -0.000 0.000 0.658 255 V HN 0.528 nan 8.190 nan 0.000 0.452 256 A N -0.711 122.076 122.820 -0.055 0.000 1.872 256 A HA 0.408 4.727 4.320 -0.001 0.000 0.214 256 A C 1.469 179.009 177.584 -0.073 0.000 1.187 256 A CA 1.515 53.520 52.037 -0.052 0.000 0.614 256 A CB -0.690 18.286 19.000 -0.041 0.000 0.826 256 A HN 1.364 nan 8.150 nan 0.000 0.442 257 G N -3.940 104.760 108.800 -0.167 0.000 2.619 257 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.686 257 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.686 257 G C 0.074 174.872 174.900 -0.170 0.000 1.256 257 G CA -0.158 44.801 45.100 -0.236 0.000 0.826 257 G HN 0.469 nan 8.290 nan 0.000 0.619 258 W N 0.278 121.597 121.300 0.032 0.000 2.388 258 W HA 0.074 4.733 4.660 -0.000 0.000 0.294 258 W C 2.957 179.494 176.519 0.029 0.000 1.212 258 W CA 1.433 58.779 57.345 0.002 0.000 1.271 258 W CB -0.187 29.231 29.460 -0.069 0.000 1.126 258 W HN 0.713 nan 8.180 nan 0.000 0.535 259 S N 0.520 116.367 115.700 0.245 0.000 2.368 259 S HA -0.174 4.296 4.470 -0.001 0.000 0.225 259 S C 1.980 176.676 174.600 0.160 0.000 1.030 259 S CA 1.681 59.984 58.200 0.172 0.000 0.999 259 S CB -0.534 62.735 63.200 0.116 0.000 0.844 259 S HN 0.149 nan 8.310 nan 0.000 0.459 260 A N 1.078 123.975 122.820 0.128 0.000 1.930 260 A HA 0.088 4.408 4.320 -0.001 0.000 0.217 260 A C 2.131 179.813 177.584 0.165 0.000 1.175 260 A CA 1.456 53.576 52.037 0.139 0.000 0.627 260 A CB -0.785 18.261 19.000 0.077 0.000 0.815 260 A HN 0.563 nan 8.150 nan 0.000 0.443 261 L N -0.099 121.209 121.223 0.142 0.000 2.056 261 L HA -0.164 4.175 4.340 -0.001 0.000 0.207 261 L C 2.422 179.398 176.870 0.176 0.000 1.078 261 L CA 2.108 57.035 54.840 0.145 0.000 0.749 261 L CB -0.723 41.429 42.059 0.155 0.000 0.901 261 L HN 0.476 nan 8.230 nan 0.000 0.433 262 Q N -1.649 118.282 119.800 0.218 0.000 2.096 262 Q HA -0.277 4.062 4.340 -0.001 0.000 0.204 262 Q C 2.185 178.285 176.000 0.166 0.000 0.982 262 Q CA 2.220 58.139 55.803 0.194 0.000 0.850 262 Q CB -0.493 28.362 28.738 0.195 0.000 0.901 262 Q HN 0.632 nan 8.270 nan 0.000 0.422 263 Y N 0.763 121.101 120.300 0.064 0.000 2.200 263 Y HA -0.175 4.375 4.550 -0.001 0.000 0.290 263 Y C 2.064 177.986 175.900 0.037 0.000 1.137 263 Y CA 1.222 59.344 58.100 0.038 0.000 1.163 263 Y CB -0.084 38.392 38.460 0.027 0.000 0.988 263 Y HN 0.033 nan 8.280 nan 0.000 0.518 264 M N 0.089 119.648 119.600 -0.069 0.000 2.279 264 M HA -0.152 4.328 4.480 -0.001 0.000 0.264 264 M C 2.158 178.389 176.300 -0.115 0.000 1.062 264 M CA 1.445 56.655 55.300 -0.150 0.000 1.099 264 M CB -1.099 31.497 32.600 -0.006 0.000 1.394 264 M HN 0.254 nan 8.290 nan 0.000 0.426 265 R N 1.088 121.565 120.500 -0.038 0.000 2.148 265 R HA -0.095 4.244 4.340 -0.001 0.000 0.227 265 R C 1.713 177.979 176.300 -0.057 0.000 1.103 265 R CA 1.522 57.621 56.100 -0.000 0.000 0.983 265 R CB -0.229 30.108 30.300 0.062 0.000 0.874 265 R HN 0.474 nan 8.270 nan 0.000 0.451 266 E N -0.650 119.473 120.200 -0.130 0.000 2.072 266 E HA -0.105 4.244 4.350 -0.001 0.000 0.190 266 E C 1.922 178.409 176.600 -0.188 0.000 0.982 266 E CA 1.358 57.669 56.400 -0.148 0.000 0.803 266 E CB -0.061 29.552 29.700 -0.144 0.000 0.755 266 E HN 0.073 nan 8.360 nan 0.000 0.453 267 V N 1.802 121.527 119.914 -0.315 0.000 2.287 267 V HA -0.292 3.828 4.120 -0.001 0.000 0.248 267 V C 2.709 178.734 176.094 -0.114 0.000 1.053 267 V CA 2.360 64.510 62.300 -0.250 0.000 1.027 267 V CB -1.068 30.561 31.823 -0.323 0.000 0.646 267 V HN 0.528 nan 8.190 nan 0.000 0.447 268 T N -1.984 112.524 114.554 -0.076 0.000 2.951 268 T HA -0.175 4.175 4.350 -0.001 0.000 0.268 268 T C 1.674 176.384 174.700 0.015 0.000 1.073 268 T CA 1.398 63.498 62.100 -0.001 0.000 1.134 268 T CB -0.212 68.687 68.868 0.051 0.000 0.884 268 T HN 0.447 nan 8.240 nan 0.000 0.479 269 E N 1.981 122.168 120.200 -0.021 0.000 2.051 269 E HA -0.157 4.193 4.350 -0.001 0.000 0.192 269 E C 1.796 178.376 176.600 -0.034 0.000 0.991 269 E CA 1.610 57.989 56.400 -0.034 0.000 0.799 269 E CB -0.560 29.110 29.700 -0.050 0.000 0.748 269 E HN 0.445 nan 8.360 nan 0.000 0.449 270 D N -0.300 120.073 120.400 -0.044 0.000 2.144 270 D HA -0.128 4.512 4.640 -0.001 0.000 0.199 270 D C 1.711 177.997 176.300 -0.024 0.000 0.984 270 D CA 0.983 54.961 54.000 -0.037 0.000 0.834 270 D CB -0.033 40.740 40.800 -0.045 0.000 0.955 270 D HN 0.291 nan 8.370 nan 0.000 0.465 271 L N -0.884 120.328 121.223 -0.018 0.000 2.585 271 L HA 0.226 4.566 4.340 -0.001 0.000 0.226 271 L C 1.217 178.093 176.870 0.009 0.000 1.113 271 L CA 0.245 55.077 54.840 -0.013 0.000 0.876 271 L CB 0.139 42.185 42.059 -0.021 0.000 1.072 271 L HN 0.060 nan 8.230 nan 0.000 0.468 272 G N 1.363 110.194 108.800 0.052 0.000 2.225 272 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.264 272 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.264 272 G C -0.130 174.886 174.900 0.194 0.000 1.060 272 G CA -0.089 45.102 45.100 0.151 0.000 0.833 272 G HN 0.220 nan 8.290 nan 0.000 0.498 273 L N 0.130 121.450 121.223 0.161 0.000 2.307 273 L HA 0.762 5.102 4.340 -0.001 0.000 0.284 273 L C 0.909 177.884 176.870 0.175 0.000 1.023 273 L CA -0.632 54.235 54.840 0.045 0.000 0.810 273 L CB 1.796 43.873 42.059 0.031 0.000 1.231 273 L HN 0.327 nan 8.230 nan 0.000 0.423 274 A N 4.500 127.268 122.820 -0.086 0.000 2.351 274 A HA 0.654 4.973 4.320 -0.001 0.000 0.257 274 A C -0.348 177.381 177.584 0.242 0.000 1.087 274 A CA -0.246 51.842 52.037 0.083 0.000 0.798 274 A CB 0.250 19.079 19.000 -0.286 0.000 1.033 274 A HN 0.654 nan 8.150 nan 0.000 0.488 275 I N 1.167 121.920 120.570 0.305 0.000 2.378 275 I HA 0.221 4.391 4.170 -0.001 0.000 0.291 275 I C -0.271 176.048 176.117 0.338 0.000 0.992 275 I CA -0.294 61.180 61.300 0.291 0.000 1.154 275 I CB 1.556 39.675 38.000 0.199 0.000 1.315 275 I HN 0.858 nan 8.210 nan 0.000 0.448 276 H N 6.002 125.218 119.070 0.244 0.000 2.556 276 H HA 0.662 5.218 4.556 -0.001 0.000 0.310 276 H C -0.578 174.788 175.328 0.064 0.000 1.057 276 H CA -0.530 55.609 56.048 0.151 0.000 1.264 276 H CB 1.194 31.004 29.762 0.080 0.000 1.404 276 H HN 0.704 nan 8.280 nan 0.000 0.462 277 A N 5.856 128.489 122.820 -0.312 0.000 2.252 277 A HA 0.208 4.528 4.320 -0.001 0.000 0.309 277 A C -0.696 176.620 177.584 -0.446 0.000 1.285 277 A CA -0.605 51.310 52.037 -0.203 0.000 0.900 277 A CB 0.068 18.998 19.000 -0.116 0.000 1.157 277 A HN 0.888 nan 8.150 nan 0.000 0.536 278 H N 2.492 121.397 119.070 -0.276 0.000 2.525 278 H HA 0.298 4.854 4.556 -0.001 0.000 0.339 278 H C 0.783 176.021 175.328 -0.149 0.000 1.109 278 H CA -0.105 55.737 56.048 -0.343 0.000 1.352 278 H CB 1.028 30.788 29.762 -0.004 0.000 1.461 278 H HN 0.784 nan 8.280 nan 0.000 0.533 279 R N 2.841 123.360 120.500 0.031 0.000 2.552 279 R HA 0.437 4.777 4.340 -0.001 0.000 0.314 279 R C 0.059 176.548 176.300 0.315 0.000 1.041 279 R CA -0.477 55.680 56.100 0.096 0.000 1.076 279 R CB 0.169 30.397 30.300 -0.120 0.000 1.290 279 R HN 0.354 nan 8.270 nan 0.000 0.563 280 A N 1.532 124.650 122.820 0.495 0.000 2.587 280 A HA 0.102 4.421 4.320 -0.001 0.000 0.235 280 A C 0.939 178.610 177.584 0.144 0.000 1.044 280 A CA 0.896 53.125 52.037 0.321 0.000 0.754 280 A CB -0.120 18.982 19.000 0.171 0.000 0.968 280 A HN 0.833 nan 8.150 nan 0.000 0.509 281 M N 0.278 119.907 119.600 0.050 0.000 2.995 281 M HA -0.312 4.168 4.480 -0.001 0.000 0.207 281 M C 1.098 177.248 176.300 -0.250 0.000 0.593 281 M CA 1.940 57.206 55.300 -0.057 0.000 0.791 281 M CB -2.020 30.590 32.600 0.017 0.000 2.827 281 M HN 1.282 nan 8.290 nan 0.000 0.293 282 H N -0.538 118.372 119.070 -0.266 0.000 2.353 282 H HA 0.098 4.654 4.556 -0.001 0.000 0.298 282 H C 1.723 176.621 175.328 -0.717 0.000 1.103 282 H CA 2.253 57.947 56.048 -0.590 0.000 1.293 282 H CB -0.718 28.880 29.762 -0.274 0.000 1.372 282 H HN 0.526 nan 8.280 nan 0.000 0.501 283 A N 1.254 123.346 122.820 -1.212 0.000 2.125 283 A HA 0.066 4.385 4.320 -0.001 0.000 0.219 283 A C 2.642 179.972 177.584 -0.423 0.000 1.156 283 A CA 1.168 52.729 52.037 -0.795 0.000 0.671 283 A CB -1.173 17.433 19.000 -0.658 0.000 0.794 283 A HN 0.748 nan 8.150 nan 0.000 0.459 284 A N -0.342 122.244 122.820 -0.389 0.000 1.978 284 A HA -0.002 4.317 4.320 -0.001 0.000 0.220 284 A C 1.675 179.241 177.584 -0.029 0.000 1.170 284 A CA 1.732 53.675 52.037 -0.156 0.000 0.636 284 A CB -0.669 18.307 19.000 -0.041 0.000 0.810 284 A HN 1.131 nan 8.150 nan 0.000 0.448 285 F N -2.965 116.957 119.950 -0.047 0.000 2.831 285 F HA 0.215 4.741 4.527 -0.000 0.000 0.334 285 F C 1.692 177.477 175.800 -0.025 0.000 1.071 285 F CA 0.608 58.572 58.000 -0.059 0.000 1.172 285 F CB -0.532 38.398 39.000 -0.117 0.000 1.054 285 F HN 0.044 nan 8.300 nan 0.000 0.572 286 T N -2.359 112.116 114.554 -0.131 0.000 3.065 286 T HA 0.131 4.481 4.350 -0.001 0.000 0.252 286 T C 1.811 176.527 174.700 0.028 0.000 1.099 286 T CA 0.568 62.690 62.100 0.037 0.000 1.063 286 T CB -0.128 68.802 68.868 0.102 0.000 0.948 286 T HN 0.388 nan 8.240 nan 0.000 0.506 287 R N 1.399 121.882 120.500 -0.027 0.000 2.080 287 R HA 0.138 4.478 4.340 -0.001 0.000 0.222 287 R C 0.713 177.025 176.300 0.019 0.000 1.107 287 R CA 0.212 56.303 56.100 -0.013 0.000 0.980 287 R CB -0.158 30.108 30.300 -0.057 0.000 0.879 287 R HN 0.270 nan 8.270 nan 0.000 0.439 288 N N 1.840 120.564 118.700 0.041 0.000 2.438 288 N HA -0.009 4.731 4.740 -0.001 0.000 0.267 288 N C -1.924 173.624 175.510 0.063 0.000 1.222 288 N CA -1.541 51.549 53.050 0.067 0.000 0.930 288 N CB 1.521 40.078 38.487 0.117 0.000 1.083 288 N HN 0.088 nan 8.380 nan 0.000 0.476 289 P HA 0.009 nan 4.420 nan 0.000 0.237 289 P C 0.235 177.488 177.300 -0.079 0.000 1.178 289 P CA 0.897 63.981 63.100 -0.026 0.000 0.766 289 P CB 0.411 32.085 31.700 -0.043 0.000 0.876 290 R N -2.139 118.386 120.500 0.041 0.000 2.373 290 R HA 0.204 4.543 4.340 -0.001 0.000 0.221 290 R C 0.720 177.258 176.300 0.397 0.000 0.893 290 R CA 0.030 56.223 56.100 0.156 0.000 1.049 290 R CB 0.294 30.735 30.300 0.236 0.000 1.119 290 R HN 0.250 nan 8.270 nan 0.000 0.535 291 H N -0.518 118.668 119.070 0.194 0.000 3.087 291 H HA 0.414 4.970 4.556 -0.001 0.000 0.348 291 H C -0.513 174.907 175.328 0.155 0.000 1.092 291 H CA 0.382 56.567 56.048 0.228 0.000 1.285 291 H CB 1.811 31.683 29.762 0.183 0.000 1.875 291 H HN 0.283 nan 8.280 nan 0.000 0.512 292 G N 3.528 112.174 108.800 -0.257 0.000 2.255 292 G HA2 -0.007 3.953 3.960 -0.001 0.000 0.216 292 G HA3 -0.007 3.953 3.960 -0.001 0.000 0.216 292 G C -1.616 173.257 174.900 -0.046 0.000 1.307 292 G CA -0.314 44.604 45.100 -0.302 0.000 1.162 292 G HN 0.542 nan 8.290 nan 0.000 0.494 293 I N 1.824 122.451 120.570 0.097 0.000 2.466 293 I HA 0.423 4.592 4.170 -0.001 0.000 0.289 293 I C 0.993 177.255 176.117 0.241 0.000 1.026 293 I CA -0.524 60.887 61.300 0.185 0.000 1.078 293 I CB 2.157 40.248 38.000 0.152 0.000 1.249 293 I HN 0.866 nan 8.210 nan 0.000 0.429 294 T N 1.701 116.346 114.554 0.151 0.000 2.856 294 T HA 0.057 4.407 4.350 -0.001 0.000 0.306 294 T C 0.895 175.680 174.700 0.143 0.000 1.062 294 T CA -0.445 61.722 62.100 0.113 0.000 1.083 294 T CB 1.069 69.961 68.868 0.039 0.000 0.984 294 T HN 0.618 nan 8.240 nan 0.000 0.542 295 M N 1.418 121.081 119.600 0.104 0.000 2.213 295 M HA 0.038 4.518 4.480 -0.001 0.000 0.263 295 M C 1.713 178.040 176.300 0.045 0.000 1.062 295 M CA 1.194 56.544 55.300 0.084 0.000 1.105 295 M CB -1.328 31.287 32.600 0.025 0.000 1.385 295 M HN 0.745 nan 8.290 nan 0.000 0.417 296 L N 0.327 121.540 121.223 -0.016 0.000 1.989 296 L HA -0.098 4.242 4.340 -0.001 0.000 0.211 296 L C 2.313 179.078 176.870 -0.174 0.000 1.071 296 L CA 2.443 57.203 54.840 -0.133 0.000 0.749 296 L CB -1.366 40.582 42.059 -0.184 0.000 0.890 296 L HN 0.332 nan 8.230 nan 0.000 0.431 297 A N -0.727 122.065 122.820 -0.046 0.000 1.902 297 A HA -0.197 4.123 4.320 -0.001 0.000 0.217 297 A C 2.380 180.136 177.584 0.286 0.000 1.181 297 A CA 1.914 54.008 52.037 0.095 0.000 0.623 297 A CB -0.999 18.091 19.000 0.149 0.000 0.818 297 A HN 0.574 nan 8.150 nan 0.000 0.443 298 L N -0.730 120.677 121.223 0.306 0.000 2.017 298 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 298 L C 2.771 179.852 176.870 0.352 0.000 1.073 298 L CA 1.551 56.661 54.840 0.449 0.000 0.745 298 L CB -0.373 41.959 42.059 0.454 0.000 0.894 298 L HN 0.384 nan 8.230 nan 0.000 0.432 299 A N -0.238 122.700 122.820 0.196 0.000 1.972 299 A HA -0.263 4.057 4.320 -0.001 0.000 0.219 299 A C 2.342 180.075 177.584 0.247 0.000 1.169 299 A CA 1.914 54.070 52.037 0.198 0.000 0.635 299 A CB -0.468 18.629 19.000 0.161 0.000 0.810 299 A HN 0.491 nan 8.150 nan 0.000 0.446 300 K N -0.270 120.132 120.400 0.002 0.000 2.025 300 K HA -0.054 4.266 4.320 -0.001 0.000 0.207 300 K C 2.173 178.913 176.600 0.233 0.000 1.049 300 K CA 1.201 57.443 56.287 -0.074 0.000 0.933 300 K CB -0.344 31.735 32.500 -0.701 0.000 0.714 300 K HN 0.341 nan 8.250 nan 0.000 0.438 301 A N 0.963 123.930 122.820 0.245 0.000 1.902 301 A HA -0.121 4.198 4.320 -0.001 0.000 0.217 301 A C 2.309 179.927 177.584 0.056 0.000 1.181 301 A CA 1.955 53.990 52.037 -0.003 0.000 0.623 301 A CB -0.838 17.819 19.000 -0.573 0.000 0.818 301 A HN 0.491 nan 8.150 nan 0.000 0.443 302 A N -0.409 122.581 122.820 0.282 0.000 1.930 302 A HA -0.116 4.204 4.320 -0.001 0.000 0.217 302 A C 2.223 179.958 177.584 0.250 0.000 1.175 302 A CA 1.669 53.911 52.037 0.342 0.000 0.627 302 A CB -0.432 18.768 19.000 0.334 0.000 0.815 302 A HN 0.583 nan 8.150 nan 0.000 0.443 303 R N -0.808 119.860 120.500 0.281 0.000 2.073 303 R HA -0.019 4.320 4.340 -0.001 0.000 0.229 303 R C 2.081 178.521 176.300 0.232 0.000 1.120 303 R CA 1.595 57.861 56.100 0.276 0.000 0.967 303 R CB -0.324 30.196 30.300 0.366 0.000 0.862 303 R HN 0.512 nan 8.270 nan 0.000 0.436 304 M N 0.191 119.926 119.600 0.225 0.000 2.086 304 M HA -0.173 4.307 4.480 -0.001 0.000 0.261 304 M C 2.200 178.538 176.300 0.063 0.000 1.067 304 M CA 1.740 57.042 55.300 0.004 0.000 1.116 304 M CB -0.229 32.233 32.600 -0.229 0.000 1.348 304 M HN 0.199 nan 8.290 nan 0.000 0.407 305 I N -0.645 119.988 120.570 0.106 0.000 2.202 305 I HA -0.129 4.041 4.170 -0.001 0.000 0.242 305 I C 1.057 177.286 176.117 0.187 0.000 1.091 305 I CA 1.253 62.691 61.300 0.231 0.000 1.368 305 I CB -0.367 37.770 38.000 0.228 0.000 1.058 305 I HN 0.559 nan 8.210 nan 0.000 0.410 306 G N 1.461 110.359 108.800 0.164 0.000 2.678 306 G HA2 -0.037 3.923 3.960 -0.001 0.000 0.175 306 G HA3 -0.037 3.923 3.960 -0.001 0.000 0.175 306 G C -0.138 174.853 174.900 0.151 0.000 1.078 306 G CA -0.252 44.931 45.100 0.138 0.000 0.864 306 G HN 0.262 nan 8.290 nan 0.000 0.521 307 V N -1.891 118.119 119.914 0.160 0.000 2.843 307 V HA 0.497 4.617 4.120 -0.001 0.000 0.305 307 V C 0.897 177.090 176.094 0.164 0.000 1.065 307 V CA 0.693 63.085 62.300 0.154 0.000 1.116 307 V CB 1.398 33.292 31.823 0.119 0.000 0.968 307 V HN 0.260 nan 8.190 nan 0.000 0.487 308 D N 1.899 122.423 120.400 0.207 0.000 2.338 308 D HA 0.100 4.739 4.640 -0.001 0.000 0.208 308 D C 0.404 176.864 176.300 0.267 0.000 0.997 308 D CA 0.809 54.960 54.000 0.252 0.000 0.880 308 D CB 0.593 41.596 40.800 0.338 0.000 0.980 308 D HN 0.832 nan 8.370 nan 0.000 0.509 309 Q N 0.339 120.265 119.800 0.210 0.000 2.379 309 Q HA 0.659 4.998 4.340 -0.001 0.000 0.278 309 Q C -1.122 174.827 176.000 -0.086 0.000 1.068 309 Q CA -0.529 55.366 55.803 0.152 0.000 0.816 309 Q CB 3.302 32.169 28.738 0.216 0.000 1.387 309 Q HN -0.004 nan 8.270 nan 0.000 0.413 310 I N 0.314 120.833 120.570 -0.085 0.000 2.752 310 I HA 0.309 4.478 4.170 -0.001 0.000 0.295 310 I C -1.030 175.031 176.117 -0.094 0.000 1.219 310 I CA -0.761 60.423 61.300 -0.192 0.000 1.030 310 I CB 2.199 40.157 38.000 -0.070 0.000 1.259 310 I HN 0.745 nan 8.210 nan 0.000 0.423 311 H N 4.671 123.611 119.070 -0.216 0.000 2.929 311 H HA 0.121 4.677 4.556 -0.001 0.000 0.317 311 H C 0.543 175.762 175.328 -0.183 0.000 1.031 311 H CA 0.422 56.354 56.048 -0.194 0.000 1.466 311 H CB 0.834 30.437 29.762 -0.266 0.000 1.482 311 H HN 0.663 nan 8.280 nan 0.000 0.561 312 T N 0.241 114.771 114.554 -0.041 0.000 2.964 312 T HA 0.405 4.755 4.350 -0.001 0.000 0.250 312 T C 0.958 175.583 174.700 -0.125 0.000 0.982 312 T CA 0.123 62.166 62.100 -0.096 0.000 0.959 312 T CB 0.848 69.666 68.868 -0.082 0.000 1.141 312 T HN 0.929 nan 8.240 nan 0.000 0.494 313 G N 0.840 109.551 108.800 -0.147 0.000 2.497 313 G HA2 0.349 4.308 3.960 -0.001 0.000 0.686 313 G HA3 0.349 4.308 3.960 -0.001 0.000 0.686 313 G C -0.514 174.230 174.900 -0.261 0.000 1.288 313 G CA -0.309 44.697 45.100 -0.155 0.000 0.899 313 G HN 1.208 nan 8.290 nan 0.000 0.608 314 T N -2.309 112.130 114.554 -0.193 0.000 2.865 314 T HA 0.950 5.299 4.350 -0.001 0.000 0.294 314 T C -0.162 174.539 174.700 0.001 0.000 1.119 314 T CA 0.166 62.143 62.100 -0.205 0.000 1.007 314 T CB 1.936 70.736 68.868 -0.113 0.000 1.225 314 T HN 2.401 nan 8.240 nan 0.000 0.515 315 A N 1.197 124.118 122.820 0.168 0.000 2.277 315 A HA 0.773 5.093 4.320 -0.001 0.000 0.318 315 A C -0.459 177.209 177.584 0.141 0.000 1.339 315 A CA -0.555 51.635 52.037 0.256 0.000 0.875 315 A CB 0.055 19.338 19.000 0.472 0.000 1.158 315 A HN 0.931 nan 8.150 nan 0.000 0.514 316 V N 1.374 121.338 119.914 0.084 0.000 3.112 316 V HA 0.631 4.751 4.120 -0.001 0.000 0.310 316 V C 1.539 177.665 176.094 0.053 0.000 1.364 316 V CA -0.053 62.275 62.300 0.046 0.000 1.058 316 V CB 1.272 33.115 31.823 0.033 0.000 1.079 316 V HN 0.846 nan 8.190 nan 0.000 0.463 317 G N -0.225 108.613 108.800 0.064 0.000 2.616 317 G HA2 -0.081 3.879 3.960 -0.001 0.000 0.215 317 G HA3 -0.081 3.879 3.960 -0.001 0.000 0.215 317 G C 1.205 176.138 174.900 0.055 0.000 1.284 317 G CA 1.028 46.169 45.100 0.068 0.000 0.823 317 G HN 0.653 nan 8.290 nan 0.000 0.569 318 K N -0.112 120.323 120.400 0.058 0.000 1.980 318 K HA -0.154 4.166 4.320 -0.001 0.000 0.223 318 K C 1.713 178.335 176.600 0.036 0.000 1.052 318 K CA 1.097 57.409 56.287 0.042 0.000 0.974 318 K CB -0.469 32.056 32.500 0.041 0.000 0.734 318 K HN 0.355 nan 8.250 nan 0.000 0.447 319 M N 1.635 121.255 119.600 0.033 0.000 2.685 319 M HA 0.073 4.552 4.480 -0.001 0.000 0.316 319 M C -0.564 175.763 176.300 0.045 0.000 1.523 319 M CA -0.069 55.250 55.300 0.031 0.000 1.472 319 M CB 0.425 33.034 32.600 0.015 0.000 1.525 319 M HN 0.113 nan 8.290 nan 0.000 0.471 320 A N 4.987 127.835 122.820 0.047 0.000 3.091 320 A HA 0.505 4.824 4.320 -0.001 0.000 0.264 320 A C 0.647 178.269 177.584 0.064 0.000 1.673 320 A CA -0.302 51.770 52.037 0.059 0.000 1.362 320 A CB -0.999 18.031 19.000 0.049 0.000 1.137 320 A HN 0.903 nan 8.150 nan 0.000 0.617 321 G N 0.566 109.408 108.800 0.071 0.000 2.476 321 G HA2 0.323 4.283 3.960 -0.001 0.000 0.269 321 G HA3 0.323 4.283 3.960 -0.001 0.000 0.269 321 G C 0.112 175.074 174.900 0.104 0.000 1.195 321 G CA -0.595 44.547 45.100 0.069 0.000 0.843 321 G HN 0.611 nan 8.290 nan 0.000 0.545 322 N N 0.265 119.018 118.700 0.089 0.000 2.434 322 N HA -0.093 4.646 4.740 -0.001 0.000 0.268 322 N C 0.976 176.580 175.510 0.157 0.000 1.256 322 N CA -0.151 52.966 53.050 0.111 0.000 0.914 322 N CB 0.184 38.714 38.487 0.072 0.000 1.088 322 N HN 0.570 nan 8.380 nan 0.000 0.478 323 Y N 3.950 124.316 120.300 0.111 0.000 2.114 323 Y HA -0.245 4.305 4.550 -0.000 0.000 0.282 323 Y C 1.611 177.598 175.900 0.144 0.000 1.165 323 Y CA 1.756 59.954 58.100 0.163 0.000 1.148 323 Y CB 0.206 38.714 38.460 0.079 0.000 0.972 323 Y HN 0.618 nan 8.280 nan 0.000 0.504 324 E N 0.216 120.407 120.200 -0.014 0.000 2.150 324 E HA -0.218 4.132 4.350 -0.001 0.000 0.193 324 E C 2.040 178.575 176.600 -0.109 0.000 0.985 324 E CA 1.310 57.641 56.400 -0.116 0.000 0.814 324 E CB -0.234 29.490 29.700 0.040 0.000 0.752 324 E HN 0.698 nan 8.360 nan 0.000 0.466 325 E N 0.493 120.668 120.200 -0.042 0.000 2.112 325 E HA -0.070 4.280 4.350 -0.001 0.000 0.190 325 E C 2.215 178.793 176.600 -0.037 0.000 0.979 325 E CA 0.238 56.622 56.400 -0.028 0.000 0.814 325 E CB 0.089 29.789 29.700 0.000 0.000 0.762 325 E HN 0.172 nan 8.360 nan 0.000 0.460 326 I N 0.968 121.518 120.570 -0.032 0.000 2.252 326 I HA -0.241 3.928 4.170 -0.001 0.000 0.245 326 I C 2.618 178.732 176.117 -0.005 0.000 1.102 326 I CA 0.809 62.091 61.300 -0.030 0.000 1.385 326 I CB -0.153 37.828 38.000 -0.031 0.000 1.064 326 I HN -0.041 nan 8.210 nan 0.000 0.414 327 K N 0.887 121.248 120.400 -0.064 0.000 2.097 327 K HA -0.159 4.161 4.320 -0.001 0.000 0.205 327 K C 2.155 178.729 176.600 -0.043 0.000 1.050 327 K CA 1.215 57.460 56.287 -0.069 0.000 0.938 327 K CB -0.350 31.884 32.500 -0.443 0.000 0.718 327 K HN 0.235 nan 8.250 nan 0.000 0.442 328 R N 0.545 121.008 120.500 -0.062 0.000 2.083 328 R HA -0.080 4.260 4.340 -0.001 0.000 0.237 328 R C 2.335 178.648 176.300 0.021 0.000 1.137 328 R CA 1.459 57.545 56.100 -0.024 0.000 0.951 328 R CB -0.253 30.026 30.300 -0.034 0.000 0.851 328 R HN 0.109 nan 8.270 nan 0.000 0.434 329 I N 0.736 121.317 120.570 0.019 0.000 2.202 329 I HA -0.266 3.903 4.170 -0.001 0.000 0.242 329 I C 1.891 178.066 176.117 0.095 0.000 1.091 329 I CA 1.566 62.905 61.300 0.064 0.000 1.368 329 I CB -0.423 37.591 38.000 0.023 0.000 1.058 329 I HN 0.349 nan 8.210 nan 0.000 0.410 330 N N 0.568 119.298 118.700 0.049 0.000 2.142 330 N HA -0.186 4.554 4.740 -0.001 0.000 0.186 330 N C 1.324 176.847 175.510 0.023 0.000 1.023 330 N CA 1.170 54.246 53.050 0.043 0.000 0.852 330 N CB -0.076 38.458 38.487 0.078 0.000 0.998 330 N HN 0.286 nan 8.380 nan 0.000 0.424 331 D N 0.849 121.267 120.400 0.030 0.000 2.104 331 D HA -0.164 4.476 4.640 -0.001 0.000 0.194 331 D C 1.612 177.887 176.300 -0.041 0.000 0.994 331 D CA 0.761 54.761 54.000 -0.000 0.000 0.830 331 D CB -0.424 40.380 40.800 0.007 0.000 0.959 331 D HN 0.197 nan 8.370 nan 0.000 0.452 332 F N 1.333 121.223 119.950 -0.101 0.000 2.095 332 F HA -0.139 4.387 4.527 -0.001 0.000 0.298 332 F C 2.042 177.759 175.800 -0.138 0.000 1.104 332 F CA 1.191 59.091 58.000 -0.166 0.000 1.232 332 F CB -0.500 38.372 39.000 -0.213 0.000 0.987 332 F HN -0.094 nan 8.300 nan 0.000 0.475 333 L N -0.042 120.911 121.223 -0.449 0.000 2.083 333 L HA -0.212 4.128 4.340 -0.001 0.000 0.209 333 L C 2.198 178.854 176.870 -0.357 0.000 1.083 333 L CA 1.214 55.792 54.840 -0.437 0.000 0.752 333 L CB -0.622 41.381 42.059 -0.094 0.000 0.899 333 L HN 0.251 nan 8.230 nan 0.000 0.433 334 L N -0.929 120.147 121.223 -0.245 0.000 2.592 334 L HA 0.077 4.417 4.340 -0.001 0.000 0.227 334 L C 1.342 178.108 176.870 -0.174 0.000 1.127 334 L CA -0.371 54.360 54.840 -0.181 0.000 0.884 334 L CB -0.148 41.846 42.059 -0.107 0.000 1.065 334 L HN 0.214 nan 8.230 nan 0.000 0.457 335 S N 0.067 115.626 115.700 -0.234 0.000 2.585 335 S HA 0.113 4.582 4.470 -0.001 0.000 0.273 335 S C 0.050 174.592 174.600 -0.097 0.000 1.339 335 S CA -0.671 57.434 58.200 -0.159 0.000 1.028 335 S CB 1.076 64.168 63.200 -0.181 0.000 0.906 335 S HN 0.167 nan 8.310 nan 0.000 0.528 336 K N 0.889 121.274 120.400 -0.025 0.000 2.401 336 K HA 0.092 4.412 4.320 -0.001 0.000 0.278 336 K C -1.326 175.364 176.600 0.151 0.000 1.018 336 K CA -0.203 56.109 56.287 0.042 0.000 0.981 336 K CB 0.267 32.792 32.500 0.041 0.000 0.933 336 K HN 0.770 nan 8.250 nan 0.000 0.477 337 W N 6.862 128.118 121.300 -0.073 0.000 1.752 337 W HA 0.187 4.847 4.660 -0.000 0.000 0.308 337 W C -0.808 175.680 176.519 -0.052 0.000 0.978 337 W CA -0.401 56.911 57.345 -0.055 0.000 1.401 337 W CB -0.408 28.992 29.460 -0.100 0.000 1.522 337 W HN 0.938 nan 8.180 nan 0.000 0.359 338 E N 0.104 120.372 120.200 0.113 0.000 3.259 338 E HA -0.356 3.993 4.350 -0.001 0.000 0.332 338 E C 1.474 178.087 176.600 0.021 0.000 1.477 338 E CA 2.071 58.518 56.400 0.078 0.000 1.742 338 E CB -1.163 28.576 29.700 0.065 0.000 1.842 338 E HN 0.652 nan 8.360 nan 0.000 0.499 339 H N 1.455 120.491 119.070 -0.056 0.000 2.547 339 H HA 0.179 4.735 4.556 -0.000 0.000 0.266 339 H C 0.977 176.254 175.328 -0.085 0.000 0.988 339 H CA 0.265 56.276 56.048 -0.061 0.000 1.147 339 H CB -0.079 29.640 29.762 -0.073 0.000 1.365 339 H HN 0.121 nan 8.280 nan 0.000 0.589 340 I N 3.111 123.363 120.570 -0.532 0.000 2.363 340 I HA 0.132 4.302 4.170 -0.001 0.000 0.292 340 I C 0.757 176.805 176.117 -0.115 0.000 1.075 340 I CA -0.368 60.706 61.300 -0.377 0.000 1.333 340 I CB 0.346 38.052 38.000 -0.490 0.000 1.415 340 I HN 0.026 nan 8.210 nan 0.000 0.502 341 R N 7.430 127.888 120.500 -0.069 0.000 2.734 341 R HA 0.178 4.517 4.340 -0.001 0.000 0.266 341 R C -2.062 174.215 176.300 -0.038 0.000 1.044 341 R CA -1.153 54.923 56.100 -0.039 0.000 1.128 341 R CB 0.049 30.334 30.300 -0.024 0.000 1.010 341 R HN 0.403 nan 8.270 nan 0.000 0.461 342 P HA 0.015 nan 4.420 nan 0.000 0.272 342 P C -0.681 176.554 177.300 -0.108 0.000 1.223 342 P CA -0.022 63.007 63.100 -0.118 0.000 0.784 342 P CB 0.713 32.321 31.700 -0.153 0.000 0.923 343 V N 3.270 123.122 119.914 -0.103 0.000 2.513 343 V HA 0.293 4.413 4.120 -0.001 0.000 0.299 343 V C 0.265 176.345 176.094 -0.023 0.000 1.035 343 V CA -0.649 61.640 62.300 -0.018 0.000 0.889 343 V CB 0.933 32.773 31.823 0.029 0.000 0.988 343 V HN 0.379 nan 8.190 nan 0.000 0.440 344 F N 5.825 125.795 119.950 0.034 0.000 2.506 344 F HA 0.266 4.793 4.527 -0.000 0.000 0.371 344 F C -1.749 174.062 175.800 0.018 0.000 1.078 344 F CA -1.450 56.570 58.000 0.033 0.000 1.195 344 F CB 0.962 40.001 39.000 0.064 0.000 1.099 344 F HN 0.322 nan 8.300 nan 0.000 0.548 345 P HA 0.061 nan 4.420 nan 0.000 0.271 345 P C -0.971 176.398 177.300 0.115 0.000 1.218 345 P CA -0.074 63.095 63.100 0.116 0.000 0.780 345 P CB 0.860 32.593 31.700 0.055 0.000 0.901 346 V N 2.482 122.436 119.914 0.067 0.000 2.384 346 V HA 0.585 4.704 4.120 -0.001 0.000 0.287 346 V C 0.314 176.388 176.094 -0.033 0.000 1.020 346 V CA -0.753 61.587 62.300 0.066 0.000 0.850 346 V CB 1.108 33.072 31.823 0.236 0.000 0.987 346 V HN 0.635 nan 8.190 nan 0.000 0.436 347 A N 4.397 127.171 122.820 -0.078 0.000 2.290 347 A HA 0.924 5.243 4.320 -0.001 0.000 0.310 347 A C 0.183 177.685 177.584 -0.136 0.000 1.202 347 A CA -0.029 51.922 52.037 -0.144 0.000 0.837 347 A CB 1.060 19.962 19.000 -0.163 0.000 1.139 347 A HN 1.203 nan 8.150 nan 0.000 0.509 348 S N 0.585 116.189 115.700 -0.160 0.000 2.643 348 S HA 0.844 5.314 4.470 -0.001 0.000 0.270 348 S C -0.261 174.277 174.600 -0.104 0.000 1.166 348 S CA -0.065 58.050 58.200 -0.141 0.000 0.815 348 S CB 1.073 64.144 63.200 -0.214 0.000 1.139 348 S HN 2.589 nan 8.310 nan 0.000 0.472 349 G N -0.515 108.245 108.800 -0.066 0.000 2.599 349 G HA2 0.463 4.423 3.960 -0.001 0.000 0.440 349 G HA3 0.463 4.423 3.960 -0.001 0.000 0.440 349 G C 0.969 175.870 174.900 0.002 0.000 1.018 349 G CA 0.322 45.404 45.100 -0.030 0.000 1.311 349 G HN 2.521 nan 8.290 nan 0.000 0.604 350 G N -0.542 108.271 108.800 0.022 0.000 2.198 350 G HA2 -0.147 3.813 3.960 -0.001 0.000 0.260 350 G HA3 -0.147 3.813 3.960 -0.001 0.000 0.260 350 G C 0.493 175.461 174.900 0.113 0.000 1.025 350 G CA 0.607 45.748 45.100 0.067 0.000 0.769 350 G HN 1.476 nan 8.290 nan 0.000 0.507 351 L N 1.756 123.012 121.223 0.056 0.000 2.326 351 L HA 0.634 4.974 4.340 -0.001 0.000 0.278 351 L C 1.007 177.924 176.870 0.078 0.000 1.092 351 L CA -0.945 53.899 54.840 0.006 0.000 0.810 351 L CB 0.842 42.881 42.059 -0.033 0.000 1.153 351 L HN 0.529 nan 8.230 nan 0.000 0.439 352 H N 1.203 120.275 119.070 0.004 0.000 2.977 352 H HA 0.376 4.931 4.556 -0.001 0.000 0.350 352 H C -2.703 172.633 175.328 0.014 0.000 1.238 352 H CA -2.364 53.689 56.048 0.008 0.000 1.124 352 H CB 1.071 30.837 29.762 0.006 0.000 1.866 352 H HN 0.165 nan 8.280 nan 0.000 0.550 353 P HA -0.143 nan 4.420 nan 0.000 0.216 353 P C 1.718 179.019 177.300 0.002 0.000 1.154 353 P CA 2.656 65.786 63.100 0.050 0.000 0.865 353 P CB -0.441 31.316 31.700 0.095 0.000 0.789 354 G N -0.742 108.087 108.800 0.048 0.000 2.479 354 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.220 354 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.220 354 G C 1.224 176.063 174.900 -0.103 0.000 1.115 354 G CA 0.416 45.525 45.100 0.016 0.000 0.757 354 G HN 0.271 nan 8.290 nan 0.000 0.560 355 L N 0.208 121.271 121.223 -0.267 0.000 2.592 355 L HA 0.181 4.520 4.340 -0.001 0.000 0.227 355 L C 2.516 179.331 176.870 -0.093 0.000 1.127 355 L CA -0.331 54.383 54.840 -0.210 0.000 0.884 355 L CB -0.103 41.759 42.059 -0.329 0.000 1.065 355 L HN 0.097 nan 8.230 nan 0.000 0.457 356 M N 0.098 119.660 119.600 -0.065 0.000 2.132 356 M HA -0.064 4.415 4.480 -0.001 0.000 0.263 356 M C -0.183 176.118 176.300 0.002 0.000 1.065 356 M CA 1.804 57.092 55.300 -0.020 0.000 1.122 356 M CB -2.016 30.577 32.600 -0.011 0.000 1.365 356 M HN 0.031 nan 8.290 nan 0.000 0.411 357 P HA -0.156 nan 4.420 nan 0.000 0.215 357 P C 1.516 178.818 177.300 0.003 0.000 1.153 357 P CA 1.276 64.377 63.100 0.001 0.000 0.853 357 P CB -0.142 31.555 31.700 -0.004 0.000 0.788 358 E N -0.629 119.569 120.200 -0.003 0.000 2.051 358 E HA -0.193 4.156 4.350 -0.001 0.000 0.192 358 E C 1.918 178.544 176.600 0.042 0.000 0.991 358 E CA 0.799 57.197 56.400 -0.002 0.000 0.799 358 E CB -0.582 29.113 29.700 -0.008 0.000 0.748 358 E HN -0.033 nan 8.360 nan 0.000 0.449 359 L N 1.088 122.363 121.223 0.088 0.000 2.013 359 L HA -0.211 4.128 4.340 -0.001 0.000 0.212 359 L C 2.170 179.168 176.870 0.214 0.000 1.073 359 L CA 1.726 56.689 54.840 0.205 0.000 0.753 359 L CB -0.313 41.822 42.059 0.127 0.000 0.890 359 L HN 0.247 nan 8.230 nan 0.000 0.432 360 I N -1.417 119.221 120.570 0.112 0.000 2.500 360 I HA -0.196 3.974 4.170 -0.001 0.000 0.252 360 I C 2.649 178.803 176.117 0.061 0.000 1.142 360 I CA 0.781 62.140 61.300 0.099 0.000 1.451 360 I CB -0.297 37.741 38.000 0.064 0.000 1.093 360 I HN 0.262 nan 8.210 nan 0.000 0.430 361 R N 1.277 121.790 120.500 0.022 0.000 2.081 361 R HA -0.152 4.187 4.340 -0.001 0.000 0.235 361 R C 2.214 178.473 176.300 -0.068 0.000 1.131 361 R CA 1.528 57.615 56.100 -0.021 0.000 0.960 361 R CB -0.095 30.182 30.300 -0.039 0.000 0.856 361 R HN 0.324 nan 8.270 nan 0.000 0.436 362 L N -1.085 120.063 121.223 -0.125 0.000 2.162 362 L HA 0.005 4.345 4.340 -0.001 0.000 0.205 362 L C 1.246 177.827 176.870 -0.483 0.000 1.086 362 L CA 0.927 55.550 54.840 -0.362 0.000 0.778 362 L CB 0.047 41.767 42.059 -0.566 0.000 0.928 362 L HN 0.181 nan 8.230 nan 0.000 0.446 363 F N -0.884 119.132 119.950 0.110 0.000 2.706 363 F HA 0.414 4.940 4.527 -0.001 0.000 0.313 363 F C 1.268 177.106 175.800 0.063 0.000 1.096 363 F CA 0.177 58.231 58.000 0.089 0.000 1.219 363 F CB 0.667 39.714 39.000 0.079 0.000 1.051 363 F HN 0.071 nan 8.300 nan 0.000 0.568 364 G N 1.091 109.997 108.800 0.175 0.000 2.698 364 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.225 364 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.225 364 G C 0.326 175.303 174.900 0.129 0.000 1.345 364 G CA -0.365 44.808 45.100 0.121 0.000 0.871 364 G HN 0.217 nan 8.290 nan 0.000 0.540 365 K N -0.261 120.202 120.400 0.106 0.000 2.379 365 K HA 0.119 4.439 4.320 -0.001 0.000 0.194 365 K C 0.012 176.711 176.600 0.166 0.000 1.031 365 K CA 0.304 56.658 56.287 0.112 0.000 1.037 365 K CB 0.342 32.892 32.500 0.083 0.000 0.824 365 K HN 0.356 nan 8.250 nan 0.000 0.516 366 D N 1.899 122.405 120.400 0.177 0.000 2.563 366 D HA 0.204 4.844 4.640 -0.001 0.000 0.222 366 D C -0.594 175.944 176.300 0.398 0.000 1.145 366 D CA 0.351 54.516 54.000 0.275 0.000 1.001 366 D CB 0.090 40.917 40.800 0.045 0.000 1.049 366 D HN 0.056 nan 8.370 nan 0.000 0.515 367 L N 0.027 121.489 121.223 0.399 0.000 2.393 367 L HA 0.501 4.841 4.340 -0.001 0.000 0.260 367 L C -0.421 176.429 176.870 -0.033 0.000 1.002 367 L CA -1.257 53.724 54.840 0.235 0.000 0.818 367 L CB 2.525 44.653 42.059 0.115 0.000 1.369 367 L HN -0.233 nan 8.230 nan 0.000 0.412 368 V N 2.859 122.705 119.914 -0.114 0.000 2.370 368 V HA 0.418 4.538 4.120 -0.001 0.000 0.279 368 V C -0.068 175.982 176.094 -0.074 0.000 1.029 368 V CA -0.243 61.941 62.300 -0.192 0.000 0.870 368 V CB 1.656 33.366 31.823 -0.190 0.000 0.984 368 V HN 0.442 nan 8.190 nan 0.000 0.451 369 I N 4.703 125.229 120.570 -0.072 0.000 2.330 369 I HA 0.337 4.506 4.170 -0.001 0.000 0.286 369 I C 0.216 176.297 176.117 -0.060 0.000 1.025 369 I CA -0.104 61.163 61.300 -0.054 0.000 1.197 369 I CB 1.318 39.295 38.000 -0.037 0.000 1.358 369 I HN 0.633 nan 8.210 nan 0.000 0.467 370 Q N 6.359 126.119 119.800 -0.066 0.000 2.441 370 Q HA 0.506 4.845 4.340 -0.001 0.000 0.234 370 Q C -0.384 175.577 176.000 -0.066 0.000 1.078 370 Q CA -0.409 55.350 55.803 -0.072 0.000 0.907 370 Q CB 1.016 29.697 28.738 -0.094 0.000 1.269 370 Q HN 0.802 nan 8.270 nan 0.000 0.502 371 A N 3.694 126.482 122.820 -0.053 0.000 3.201 371 A HA 0.401 4.720 4.320 -0.001 0.000 0.312 371 A C 0.942 178.509 177.584 -0.027 0.000 1.011 371 A CA -0.055 51.964 52.037 -0.030 0.000 0.987 371 A CB 0.327 19.317 19.000 -0.016 0.000 1.060 371 A HN 0.910 nan 8.150 nan 0.000 0.505 372 G N 0.713 109.490 108.800 -0.039 0.000 2.418 372 G HA2 -0.018 3.942 3.960 -0.001 0.000 0.217 372 G HA3 -0.018 3.942 3.960 -0.001 0.000 0.217 372 G C 1.405 176.293 174.900 -0.020 0.000 1.158 372 G CA 1.343 46.415 45.100 -0.046 0.000 0.771 372 G HN 0.754 nan 8.290 nan 0.000 0.545 373 G N 0.903 109.703 108.800 0.000 0.000 2.433 373 G HA2 0.034 3.994 3.960 -0.001 0.000 0.216 373 G HA3 0.034 3.994 3.960 -0.001 0.000 0.216 373 G C 1.837 176.750 174.900 0.023 0.000 1.186 373 G CA 1.403 46.511 45.100 0.013 0.000 0.779 373 G HN 0.591 nan 8.290 nan 0.000 0.543 374 G N 0.250 109.079 108.800 0.049 0.000 2.469 374 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.219 374 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.219 374 G C 1.781 176.722 174.900 0.068 0.000 1.150 374 G CA 1.434 46.581 45.100 0.077 0.000 0.763 374 G HN 0.354 nan 8.290 nan 0.000 0.561 375 V N 0.920 120.855 119.914 0.035 0.000 2.283 375 V HA -0.094 4.025 4.120 -0.001 0.000 0.243 375 V C 2.909 179.011 176.094 0.013 0.000 1.039 375 V CA 1.663 63.971 62.300 0.014 0.000 1.016 375 V CB -0.327 31.471 31.823 -0.042 0.000 0.650 375 V HN 0.244 nan 8.190 nan 0.000 0.449 376 M N 0.566 120.160 119.600 -0.010 0.000 2.213 376 M HA -0.046 4.433 4.480 -0.001 0.000 0.263 376 M C 2.036 178.350 176.300 0.023 0.000 1.062 376 M CA 1.831 57.125 55.300 -0.009 0.000 1.105 376 M CB -1.456 31.137 32.600 -0.011 0.000 1.385 376 M HN 0.459 nan 8.290 nan 0.000 0.417 377 G N -1.576 107.241 108.800 0.028 0.000 3.088 377 G HA2 -0.076 3.884 3.960 -0.001 0.000 0.212 377 G HA3 -0.076 3.884 3.960 -0.001 0.000 0.212 377 G C 0.491 175.408 174.900 0.028 0.000 1.173 377 G CA -0.255 44.856 45.100 0.018 0.000 0.779 377 G HN 0.427 nan 8.290 nan 0.000 0.540 378 H N 1.413 120.468 119.070 -0.026 0.000 2.928 378 H HA 0.058 4.614 4.556 -0.001 0.000 0.338 378 H C -1.365 173.949 175.328 -0.023 0.000 1.047 378 H CA -1.013 55.021 56.048 -0.024 0.000 1.435 378 H CB 1.829 31.577 29.762 -0.023 0.000 1.428 378 H HN -0.035 nan 8.280 nan 0.000 0.590 379 P HA -0.091 nan 4.420 nan 0.000 0.221 379 P C 0.292 177.648 177.300 0.093 0.000 1.145 379 P CA 1.147 64.211 63.100 -0.061 0.000 0.795 379 P CB 0.371 31.978 31.700 -0.155 0.000 0.775 380 D N -1.257 119.340 120.400 0.327 0.000 2.402 380 D HA 0.304 4.944 4.640 -0.001 0.000 0.216 380 D C 1.101 177.467 176.300 0.111 0.000 1.128 380 D CA 0.477 54.595 54.000 0.197 0.000 0.833 380 D CB 0.418 41.333 40.800 0.191 0.000 0.971 380 D HN 0.071 nan 8.370 nan 0.000 0.503 381 G N 1.639 110.513 108.800 0.122 0.000 2.661 381 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.685 381 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.685 381 G C -2.124 172.769 174.900 -0.012 0.000 1.298 381 G CA -0.655 44.469 45.100 0.040 0.000 0.855 381 G HN -0.161 nan 8.290 nan 0.000 0.560 382 P HA -0.111 nan 4.420 nan 0.000 0.216 382 P C 1.743 178.963 177.300 -0.134 0.000 1.150 382 P CA 1.626 64.672 63.100 -0.090 0.000 0.837 382 P CB -0.020 31.607 31.700 -0.122 0.000 0.786 383 R N 0.130 120.551 120.500 -0.131 0.000 2.081 383 R HA -0.085 4.254 4.340 -0.001 0.000 0.235 383 R C 2.191 178.380 176.300 -0.185 0.000 1.131 383 R CA 1.702 57.714 56.100 -0.147 0.000 0.960 383 R CB -0.774 29.456 30.300 -0.117 0.000 0.856 383 R HN 0.067 nan 8.270 nan 0.000 0.436 384 A N -0.021 122.653 122.820 -0.244 0.000 1.968 384 A HA -0.001 4.318 4.320 -0.001 0.000 0.217 384 A C 2.288 179.484 177.584 -0.647 0.000 1.169 384 A CA 1.411 53.187 52.037 -0.435 0.000 0.638 384 A CB -0.917 17.777 19.000 -0.510 0.000 0.812 384 A HN 0.573 nan 8.150 nan 0.000 0.446 385 G N -0.409 108.106 108.800 -0.476 0.000 2.408 385 G HA2 0.032 3.992 3.960 -0.001 0.000 0.217 385 G HA3 0.032 3.992 3.960 -0.001 0.000 0.217 385 G C 1.708 176.531 174.900 -0.127 0.000 1.150 385 G CA 1.312 46.288 45.100 -0.208 0.000 0.776 385 G HN 0.731 nan 8.290 nan 0.000 0.542 386 A N 0.509 123.245 122.820 -0.141 0.000 1.877 386 A HA 0.026 4.346 4.320 -0.001 0.000 0.216 386 A C 2.308 179.836 177.584 -0.093 0.000 1.186 386 A CA 1.979 53.952 52.037 -0.106 0.000 0.620 386 A CB -0.367 18.562 19.000 -0.117 0.000 0.822 386 A HN 0.224 nan 8.150 nan 0.000 0.443 387 K N -0.025 120.303 120.400 -0.120 0.000 2.026 387 K HA -0.088 4.231 4.320 -0.001 0.000 0.208 387 K C 2.229 178.788 176.600 -0.068 0.000 1.048 387 K CA 1.454 57.685 56.287 -0.093 0.000 0.929 387 K CB -0.589 31.845 32.500 -0.110 0.000 0.713 387 K HN 0.384 nan 8.250 nan 0.000 0.439 388 A N 1.227 123.998 122.820 -0.082 0.000 1.940 388 A HA -0.175 4.145 4.320 -0.001 0.000 0.219 388 A C 2.169 179.760 177.584 0.012 0.000 1.176 388 A CA 1.395 53.429 52.037 -0.006 0.000 0.631 388 A CB -0.533 18.505 19.000 0.063 0.000 0.814 388 A HN 0.316 nan 8.150 nan 0.000 0.446 389 L N -0.567 120.656 121.223 -0.001 0.000 2.027 389 L HA -0.089 4.251 4.340 -0.001 0.000 0.206 389 L C 2.401 179.267 176.870 -0.007 0.000 1.074 389 L CA 1.716 56.557 54.840 0.002 0.000 0.745 389 L CB -0.482 41.571 42.059 -0.010 0.000 0.898 389 L HN 0.216 nan 8.230 nan 0.000 0.433 390 R N -0.046 120.443 120.500 -0.018 0.000 2.096 390 R HA -0.121 4.219 4.340 -0.001 0.000 0.235 390 R C 1.890 178.185 176.300 -0.008 0.000 1.127 390 R CA 1.406 57.497 56.100 -0.015 0.000 0.968 390 R CB -0.877 29.409 30.300 -0.022 0.000 0.861 390 R HN 0.474 nan 8.270 nan 0.000 0.440 391 D N 0.408 120.804 120.400 -0.007 0.000 2.144 391 D HA -0.049 4.591 4.640 -0.001 0.000 0.200 391 D C 1.755 178.059 176.300 0.006 0.000 0.978 391 D CA 1.352 55.351 54.000 -0.001 0.000 0.833 391 D CB -0.109 40.691 40.800 0.001 0.000 0.961 391 D HN 0.156 nan 8.370 nan 0.000 0.470 392 A N 0.555 123.381 122.820 0.009 0.000 1.930 392 A HA -0.102 4.217 4.320 -0.001 0.000 0.217 392 A C 2.342 179.930 177.584 0.007 0.000 1.175 392 A CA 0.750 52.794 52.037 0.011 0.000 0.627 392 A CB -0.603 18.406 19.000 0.015 0.000 0.815 392 A HN 0.179 nan 8.150 nan 0.000 0.443 393 I N -0.168 120.405 120.570 0.005 0.000 2.202 393 I HA -0.223 3.946 4.170 -0.001 0.000 0.242 393 I C 1.892 178.015 176.117 0.009 0.000 1.091 393 I CA 1.407 62.711 61.300 0.007 0.000 1.368 393 I CB -0.428 37.575 38.000 0.005 0.000 1.058 393 I HN 0.238 nan 8.210 nan 0.000 0.410 394 D N 1.145 121.549 120.400 0.006 0.000 2.123 394 D HA -0.182 4.458 4.640 -0.001 0.000 0.196 394 D C 2.255 178.560 176.300 0.008 0.000 0.992 394 D CA 1.672 55.676 54.000 0.007 0.000 0.833 394 D CB -0.222 40.581 40.800 0.004 0.000 0.954 394 D HN 0.359 nan 8.370 nan 0.000 0.455 395 A N 1.205 124.030 122.820 0.007 0.000 1.883 395 A HA -0.107 4.212 4.320 -0.001 0.000 0.217 395 A C 2.362 179.951 177.584 0.008 0.000 1.186 395 A CA 2.552 54.593 52.037 0.007 0.000 0.624 395 A CB -0.841 18.164 19.000 0.008 0.000 0.822 395 A HN 0.249 nan 8.150 nan 0.000 0.444 396 A N -0.145 122.680 122.820 0.009 0.000 1.883 396 A HA -0.129 4.191 4.320 -0.001 0.000 0.217 396 A C 2.137 179.728 177.584 0.012 0.000 1.186 396 A CA 1.648 53.691 52.037 0.010 0.000 0.624 396 A CB -0.653 18.355 19.000 0.013 0.000 0.822 396 A HN 0.509 nan 8.150 nan 0.000 0.444 397 I N -0.482 120.097 120.570 0.015 0.000 2.361 397 I HA -0.223 3.947 4.170 -0.001 0.000 0.251 397 I C 1.997 178.121 176.117 0.012 0.000 1.133 397 I CA 1.472 62.782 61.300 0.016 0.000 1.413 397 I CB -0.285 37.726 38.000 0.019 0.000 1.073 397 I HN 0.440 nan 8.210 nan 0.000 0.424 398 E N 0.325 120.530 120.200 0.010 0.000 2.479 398 E HA 0.115 4.464 4.350 -0.001 0.000 0.193 398 E C 1.215 177.818 176.600 0.006 0.000 1.049 398 E CA 0.462 56.867 56.400 0.007 0.000 0.870 398 E CB 0.359 30.063 29.700 0.006 0.000 0.944 398 E HN 0.524 nan 8.360 nan 0.000 0.492 399 G N 1.610 110.413 108.800 0.005 0.000 2.176 399 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.252 399 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.252 399 G C 0.167 175.068 174.900 0.002 0.000 1.024 399 G CA 0.168 45.270 45.100 0.003 0.000 0.755 399 G HN 0.155 nan 8.290 nan 0.000 0.507 400 V N 0.859 120.775 119.914 0.003 0.000 2.439 400 V HA 0.338 4.458 4.120 -0.001 0.000 0.282 400 V C 0.503 176.599 176.094 0.004 0.000 1.039 400 V CA -1.112 61.190 62.300 0.003 0.000 0.913 400 V CB 1.451 33.277 31.823 0.004 0.000 0.983 400 V HN 0.284 nan 8.190 nan 0.000 0.460 401 D N 3.211 123.613 120.400 0.003 0.000 2.525 401 D HA 0.013 4.653 4.640 -0.001 0.000 0.235 401 D C 1.256 177.559 176.300 0.006 0.000 1.137 401 D CA 0.321 54.323 54.000 0.004 0.000 0.868 401 D CB 0.904 41.705 40.800 0.003 0.000 1.180 401 D HN 0.368 nan 8.370 nan 0.000 0.465 402 L N 1.764 122.991 121.223 0.008 0.000 2.042 402 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 402 L C 1.672 178.550 176.870 0.014 0.000 1.076 402 L CA 1.175 56.022 54.840 0.013 0.000 0.749 402 L CB -0.195 41.874 42.059 0.016 0.000 0.893 402 L HN 0.338 nan 8.230 nan 0.000 0.432 403 D N -0.453 119.953 120.400 0.011 0.000 2.144 403 D HA -0.164 4.475 4.640 -0.001 0.000 0.199 403 D C 2.196 178.501 176.300 0.009 0.000 0.984 403 D CA 0.838 54.845 54.000 0.010 0.000 0.834 403 D CB -0.018 40.787 40.800 0.008 0.000 0.955 403 D HN 0.224 nan 8.370 nan 0.000 0.465 404 E N 0.781 120.985 120.200 0.007 0.000 2.031 404 E HA -0.160 4.189 4.350 -0.001 0.000 0.193 404 E C 1.971 178.576 176.600 0.007 0.000 0.994 404 E CA 0.851 57.255 56.400 0.006 0.000 0.800 404 E CB -0.166 29.537 29.700 0.005 0.000 0.752 404 E HN 0.079 nan 8.360 nan 0.000 0.447 405 K N 0.882 121.287 120.400 0.008 0.000 2.103 405 K HA -0.076 4.243 4.320 -0.001 0.000 0.207 405 K C 1.833 178.440 176.600 0.011 0.000 1.048 405 K CA 1.446 57.738 56.287 0.009 0.000 0.930 405 K CB -0.503 32.003 32.500 0.010 0.000 0.716 405 K HN 0.088 nan 8.250 nan 0.000 0.444 406 A N 0.687 123.515 122.820 0.014 0.000 2.024 406 A HA -0.194 4.126 4.320 -0.001 0.000 0.220 406 A C 1.832 179.424 177.584 0.014 0.000 1.164 406 A CA 1.796 53.844 52.037 0.018 0.000 0.643 406 A CB -0.442 18.570 19.000 0.020 0.000 0.806 406 A HN 0.397 nan 8.150 nan 0.000 0.451 407 K N 0.337 120.743 120.400 0.010 0.000 2.152 407 K HA -0.111 4.209 4.320 -0.001 0.000 0.206 407 K C 1.798 178.402 176.600 0.007 0.000 1.048 407 K CA 1.602 57.894 56.287 0.008 0.000 0.933 407 K CB -0.117 32.387 32.500 0.006 0.000 0.721 407 K HN 0.662 nan 8.250 nan 0.000 0.447 408 S N -0.785 114.919 115.700 0.007 0.000 2.540 408 S HA 0.115 4.584 4.470 -0.001 0.000 0.218 408 S C 0.116 174.720 174.600 0.005 0.000 0.977 408 S CA -0.713 57.491 58.200 0.005 0.000 0.918 408 S CB 0.567 63.769 63.200 0.004 0.000 0.806 408 S HN -0.036 nan 8.310 nan 0.000 0.496 409 S N 2.540 118.246 115.700 0.009 0.000 2.524 409 S HA 0.425 4.894 4.470 -0.001 0.000 0.227 409 S C -2.600 172.012 174.600 0.020 0.000 1.304 409 S CA -1.024 57.182 58.200 0.010 0.000 1.185 409 S CB 1.658 64.864 63.200 0.010 0.000 1.104 409 S HN 0.037 nan 8.310 nan 0.000 0.475 410 P HA -0.087 nan 4.420 nan 0.000 0.220 410 P C 0.888 178.226 177.300 0.062 0.000 1.148 410 P CA 1.112 64.231 63.100 0.032 0.000 0.803 410 P CB 0.228 31.942 31.700 0.024 0.000 0.782 411 E N -0.826 119.407 120.200 0.054 0.000 2.076 411 E HA -0.098 4.251 4.350 -0.001 0.000 0.190 411 E C 1.842 178.566 176.600 0.206 0.000 0.979 411 E CA 0.528 56.988 56.400 0.100 0.000 0.807 411 E CB -1.023 28.631 29.700 -0.076 0.000 0.761 411 E HN 0.089 nan 8.360 nan 0.000 0.454 412 L N 1.574 122.857 121.223 0.101 0.000 2.046 412 L HA -0.163 4.177 4.340 -0.001 0.000 0.208 412 L C 2.105 179.023 176.870 0.080 0.000 1.077 412 L CA 1.892 56.789 54.840 0.094 0.000 0.747 412 L CB -0.361 41.729 42.059 0.051 0.000 0.896 412 L HN -0.040 nan 8.230 nan 0.000 0.432 413 K N -0.373 120.063 120.400 0.060 0.000 2.044 413 K HA -0.296 4.024 4.320 -0.001 0.000 0.210 413 K C 2.346 178.963 176.600 0.029 0.000 1.049 413 K CA 2.176 58.486 56.287 0.038 0.000 0.927 413 K CB -0.212 32.305 32.500 0.029 0.000 0.713 413 K HN 0.312 nan 8.250 nan 0.000 0.443 414 K N -0.026 120.400 120.400 0.044 0.000 2.097 414 K HA -0.108 4.212 4.320 -0.001 0.000 0.205 414 K C 2.229 178.775 176.600 -0.091 0.000 1.050 414 K CA 1.448 57.727 56.287 -0.012 0.000 0.938 414 K CB -0.165 32.344 32.500 0.016 0.000 0.718 414 K HN 0.172 nan 8.250 nan 0.000 0.442 415 S N 0.697 116.364 115.700 -0.055 0.000 2.356 415 S HA -0.120 4.350 4.470 -0.001 0.000 0.223 415 S C 1.947 176.526 174.600 -0.034 0.000 1.032 415 S CA 1.099 59.244 58.200 -0.091 0.000 1.005 415 S CB -0.298 62.948 63.200 0.077 0.000 0.867 415 S HN 0.334 nan 8.310 nan 0.000 0.449 416 L N 0.756 121.987 121.223 0.013 0.000 2.017 416 L HA -0.066 4.274 4.340 -0.001 0.000 0.208 416 L C 3.042 179.908 176.870 -0.007 0.000 1.073 416 L CA 1.751 56.604 54.840 0.021 0.000 0.745 416 L CB -0.593 41.484 42.059 0.030 0.000 0.894 416 L HN 0.352 nan 8.230 nan 0.000 0.432 417 R N -0.010 120.480 120.500 -0.018 0.000 2.083 417 R HA -0.207 4.132 4.340 -0.001 0.000 0.237 417 R C 2.390 178.662 176.300 -0.046 0.000 1.137 417 R CA 1.603 57.687 56.100 -0.026 0.000 0.951 417 R CB -0.135 30.150 30.300 -0.025 0.000 0.851 417 R HN 0.263 nan 8.270 nan 0.000 0.434 418 E N 0.114 120.270 120.200 -0.073 0.000 2.106 418 E HA -0.121 4.229 4.350 -0.001 0.000 0.192 418 E C 1.906 178.450 176.600 -0.093 0.000 0.984 418 E CA 1.002 57.347 56.400 -0.092 0.000 0.806 418 E CB 0.123 29.742 29.700 -0.136 0.000 0.750 418 E HN 0.198 nan 8.360 nan 0.000 0.458 419 V N 0.560 120.414 119.914 -0.100 0.000 2.295 419 V HA -0.226 3.894 4.120 -0.001 0.000 0.246 419 V C 2.490 178.542 176.094 -0.069 0.000 1.049 419 V CA 1.985 64.215 62.300 -0.116 0.000 1.024 419 V CB -0.941 30.804 31.823 -0.130 0.000 0.648 419 V HN 0.405 nan 8.190 nan 0.000 0.447 420 G N -0.553 108.223 108.800 -0.040 0.000 2.432 420 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.219 420 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.219 420 G C 1.498 176.380 174.900 -0.030 0.000 1.135 420 G CA 0.673 45.758 45.100 -0.025 0.000 0.767 420 G HN 0.500 nan 8.290 nan 0.000 0.550 421 L N 0.752 121.952 121.223 -0.039 0.000 2.478 421 L HA 0.083 4.422 4.340 -0.001 0.000 0.223 421 L C 2.309 179.155 176.870 -0.041 0.000 1.140 421 L CA 0.381 55.199 54.840 -0.037 0.000 0.842 421 L CB 0.178 42.213 42.059 -0.040 0.000 0.953 421 L HN 0.109 nan 8.230 nan 0.000 0.452 422 S N -0.603 115.065 115.700 -0.052 0.000 2.575 422 S HA 0.053 4.523 4.470 -0.001 0.000 0.215 422 S C 0.446 175.020 174.600 -0.044 0.000 0.966 422 S CA -0.072 58.095 58.200 -0.055 0.000 0.911 422 S CB -0.080 63.073 63.200 -0.079 0.000 0.780 422 S HN 0.407 nan 8.310 nan 0.000 0.514 423 K N 0.602 120.982 120.400 -0.034 0.000 2.318 423 K HA 0.819 5.138 4.320 -0.001 0.000 0.249 423 K C -0.281 176.310 176.600 -0.016 0.000 0.942 423 K CA -0.878 55.395 56.287 -0.023 0.000 0.808 423 K CB 1.642 34.132 32.500 -0.017 0.000 1.189 423 K HN -0.048 nan 8.250 nan 0.000 0.428 424 A N 0.000 122.813 122.820 -0.012 0.000 2.254 424 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 424 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 424 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 424 A HN 0.000 nan 8.150 nan 0.000 0.486