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 3b5i_1_A DATA FIRST_RESID 26 DATA SEQUENCE AMHARSMLHL LEETLENVHL NSSASPPPFT AVDLGCSSGA NTVHIIDFIV DATA SEQUENCE KHISKRFDAA GIDPPEFTAF FSDLPSNDFN TLFQLLPPLV SNTXXEECXX DATA SEQUENCE XDGNRSYFVA GVPGSFYRRL FPARTIDFFH SAFSLHWLSQ VPESVTDRRS DATA SEQUENCE AAYNRGRVFI HGAGEKTTTA YKRQFQADLA EFLRARAAEV KRGGAMFLVC DATA SEQUENCE LGRTSVDPTD QGGAGLLFGT HFQDAWDDLV REGLVAAEKR DGFNIPVYAP DATA SEQUENCE SLQDFKEVVD ANGSFAIDKL VVYKGGSPLV VNEPDDASEV GRAFASSCRS DATA SEQUENCE VAGVLVEAHI GEELSNKLFS RVESRATSHA KDVLVNLQFF HIVASLSFT 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 26 A HA 0.000 nan 4.320 nan 0.000 0.244 26 A C 0.000 177.615 177.584 0.051 0.000 1.274 26 A CA 0.000 52.067 52.037 0.051 0.000 0.836 26 A CB 0.000 19.015 19.000 0.025 0.000 0.831 27 M N 1.355 120.974 119.600 0.033 0.000 3.663 27 M HA 0.296 5.892 4.480 1.861 0.000 0.198 27 M C 0.532 176.784 176.300 -0.081 0.000 1.365 27 M CA 0.863 56.148 55.300 -0.025 0.000 1.595 27 M CB -1.693 30.872 32.600 -0.059 0.000 1.120 27 M HN 0.549 nan 8.290 nan 0.000 0.522 28 H N -1.607 117.473 119.070 0.017 0.000 3.787 28 H HA 0.314 5.985 4.556 1.859 0.000 0.262 28 H C 1.642 176.996 175.328 0.043 0.000 1.181 28 H CA 0.546 56.611 56.048 0.029 0.000 1.159 28 H CB 0.957 30.755 29.762 0.060 0.000 1.563 28 H HN 0.485 nan 8.280 nan 0.000 0.699 29 A N 0.828 123.732 122.820 0.140 0.000 1.968 29 A HA -0.068 5.368 4.320 1.861 0.000 0.217 29 A C 2.027 179.622 177.584 0.018 0.000 1.169 29 A CA 0.865 52.953 52.037 0.085 0.000 0.638 29 A CB -0.121 18.908 19.000 0.050 0.000 0.812 29 A HN 0.254 nan 8.150 nan 0.000 0.446 30 R N -0.663 119.836 120.500 -0.002 0.000 2.148 30 R HA -0.032 5.425 4.340 1.861 0.000 0.227 30 R C 2.206 178.503 176.300 -0.005 0.000 1.103 30 R CA 1.331 57.415 56.100 -0.026 0.000 0.983 30 R CB -0.335 29.941 30.300 -0.040 0.000 0.874 30 R HN 0.463 nan 8.270 nan 0.000 0.451 31 S N 0.080 115.785 115.700 0.009 0.000 2.425 31 S HA 0.074 5.660 4.470 1.861 0.000 0.225 31 S C 1.830 176.481 174.600 0.085 0.000 1.024 31 S CA 0.544 58.763 58.200 0.032 0.000 0.951 31 S CB 0.154 63.356 63.200 0.003 0.000 0.796 31 S HN 0.145 nan 8.310 nan 0.000 0.498 32 M N 0.925 120.575 119.600 0.084 0.000 2.288 32 M HA 0.131 5.728 4.480 1.861 0.000 0.266 32 M C 1.668 178.000 176.300 0.054 0.000 1.072 32 M CA 0.918 56.282 55.300 0.106 0.000 1.132 32 M CB -0.903 31.806 32.600 0.182 0.000 1.386 32 M HN 0.316 nan 8.290 nan 0.000 0.432 33 L N -0.820 120.380 121.223 -0.038 0.000 2.349 33 L HA -0.248 5.208 4.340 1.861 0.000 0.220 33 L C 2.396 179.267 176.870 0.002 0.000 1.130 33 L CA 0.974 55.699 54.840 -0.192 0.000 0.791 33 L CB -0.884 40.958 42.059 -0.362 0.000 0.918 33 L HN 0.362 nan 8.230 nan 0.000 0.444 34 H N 0.331 119.398 119.070 -0.006 0.000 2.363 34 H HA -0.091 5.587 4.556 1.869 0.000 0.301 34 H C 2.123 177.501 175.328 0.083 0.000 1.074 34 H CA 1.439 57.512 56.048 0.042 0.000 1.354 34 H CB -0.049 29.728 29.762 0.025 0.000 1.397 34 H HN 0.142 nan 8.280 nan 0.000 0.516 35 L N -0.339 120.829 121.223 -0.091 0.000 2.042 35 L HA -0.151 5.305 4.340 1.861 0.000 0.210 35 L C 2.423 179.334 176.870 0.069 0.000 1.076 35 L CA 1.005 55.848 54.840 0.004 0.000 0.749 35 L CB -0.488 41.732 42.059 0.268 0.000 0.893 35 L HN 0.304 nan 8.230 nan 0.000 0.432 36 L N -0.040 121.050 121.223 -0.222 0.000 2.046 36 L HA -0.200 5.256 4.340 1.861 0.000 0.208 36 L C 2.371 179.211 176.870 -0.051 0.000 1.077 36 L CA 1.755 56.255 54.840 -0.565 0.000 0.747 36 L CB -0.582 41.094 42.059 -0.639 0.000 0.896 36 L HN 0.217 nan 8.230 nan 0.000 0.432 37 E N -0.497 119.767 120.200 0.107 0.000 2.058 37 E HA -0.276 5.190 4.350 1.861 0.000 0.194 37 E C 2.103 178.811 176.600 0.180 0.000 0.997 37 E CA 1.696 58.240 56.400 0.240 0.000 0.801 37 E CB -0.122 29.698 29.700 0.199 0.000 0.746 37 E HN 0.602 nan 8.360 nan 0.000 0.450 38 E N -0.277 119.942 120.200 0.032 0.000 2.085 38 E HA -0.164 5.303 4.350 1.861 0.000 0.194 38 E C 2.110 178.777 176.600 0.111 0.000 0.994 38 E CA 1.582 58.002 56.400 0.034 0.000 0.801 38 E CB 0.029 29.680 29.700 -0.081 0.000 0.743 38 E HN 0.195 nan 8.360 nan 0.000 0.453 39 T N 1.321 115.983 114.554 0.180 0.000 2.821 39 T HA -0.095 5.372 4.350 1.861 0.000 0.267 39 T C 1.881 176.729 174.700 0.247 0.000 1.046 39 T CA 0.633 62.908 62.100 0.291 0.000 1.139 39 T CB -0.101 69.080 68.868 0.521 0.000 0.871 39 T HN 0.107 nan 8.240 nan 0.000 0.454 40 L N 0.835 122.121 121.223 0.105 0.000 2.131 40 L HA -0.073 5.383 4.340 1.861 0.000 0.210 40 L C 2.794 179.590 176.870 -0.123 0.000 1.092 40 L CA 1.021 55.800 54.840 -0.101 0.000 0.759 40 L CB -0.451 41.457 42.059 -0.253 0.000 0.903 40 L HN 0.209 nan 8.230 nan 0.000 0.435 41 E N 0.167 120.334 120.200 -0.055 0.000 2.150 41 E HA -0.154 5.312 4.350 1.861 0.000 0.193 41 E C 1.598 178.219 176.600 0.036 0.000 0.985 41 E CA 0.819 57.194 56.400 -0.042 0.000 0.814 41 E CB -0.295 29.418 29.700 0.021 0.000 0.752 41 E HN 0.511 nan 8.360 nan 0.000 0.466 42 N N 0.428 119.193 118.700 0.108 0.000 2.550 42 N HA -0.044 5.813 4.740 1.861 0.000 0.186 42 N C 0.091 175.735 175.510 0.222 0.000 1.110 42 N CA 0.175 53.323 53.050 0.163 0.000 0.912 42 N CB 0.117 38.713 38.487 0.182 0.000 0.968 42 N HN -0.067 nan 8.380 nan 0.000 0.448 43 V N 1.734 121.768 119.914 0.200 0.000 2.488 43 V HA 0.023 5.260 4.120 1.861 0.000 0.277 43 V C 0.491 176.752 176.094 0.278 0.000 1.046 43 V CA -0.589 61.860 62.300 0.249 0.000 0.986 43 V CB 0.255 32.245 31.823 0.279 0.000 0.989 43 V HN 0.294 nan 8.190 nan 0.000 0.475 44 H N 4.968 124.098 119.070 0.101 0.000 3.215 44 H HA 0.107 5.780 4.556 1.861 0.000 0.253 44 H C -0.426 174.943 175.328 0.068 0.000 1.102 44 H CA -0.922 55.163 56.048 0.062 0.000 1.482 44 H CB 0.434 30.238 29.762 0.071 0.000 1.542 44 H HN 0.297 nan 8.280 nan 0.000 0.498 45 L N 3.853 125.114 121.223 0.064 0.000 2.380 45 L HA -0.022 5.435 4.340 1.861 0.000 0.273 45 L C 0.933 177.824 176.870 0.036 0.000 1.138 45 L CA 0.003 54.830 54.840 -0.022 0.000 0.832 45 L CB 0.390 42.184 42.059 -0.441 0.000 1.124 45 L HN 0.655 nan 8.230 nan 0.000 0.454 46 N N 1.122 119.929 118.700 0.177 0.000 2.447 46 N HA -0.052 5.804 4.740 1.861 0.000 0.263 46 N C 0.607 176.195 175.510 0.129 0.000 1.226 46 N CA 0.271 53.419 53.050 0.163 0.000 0.906 46 N CB 0.946 39.551 38.487 0.197 0.000 1.060 46 N HN 0.621 nan 8.380 nan 0.000 0.468 47 S N 1.714 117.453 115.700 0.066 0.000 2.371 47 S HA -0.107 5.479 4.470 1.861 0.000 0.224 47 S C 0.981 175.619 174.600 0.063 0.000 1.029 47 S CA 0.230 58.451 58.200 0.036 0.000 0.978 47 S CB -0.273 62.932 63.200 0.008 0.000 0.833 47 S HN 0.804 nan 8.310 nan 0.000 0.466 48 S N 1.672 117.410 115.700 0.064 0.000 2.553 48 S HA 0.091 5.677 4.470 1.861 0.000 0.293 48 S C 1.384 176.021 174.600 0.061 0.000 1.296 48 S CA 0.130 58.362 58.200 0.053 0.000 1.046 48 S CB 0.489 63.715 63.200 0.043 0.000 0.810 48 S HN 0.421 nan 8.310 nan 0.000 0.505 49 A N 3.357 126.200 122.820 0.039 0.000 2.032 49 A HA 0.032 5.469 4.320 1.861 0.000 0.221 49 A C 1.489 179.083 177.584 0.017 0.000 1.165 49 A CA 1.549 53.605 52.037 0.031 0.000 0.645 49 A CB -0.751 18.259 19.000 0.017 0.000 0.807 49 A HN 1.614 nan 8.150 nan 0.000 0.453 50 S N -0.068 115.638 115.700 0.010 0.000 2.060 50 S HA 0.492 6.078 4.470 1.861 0.000 0.156 50 S C -2.827 171.760 174.600 -0.022 0.000 1.690 50 S CA -1.460 56.729 58.200 -0.018 0.000 1.238 50 S CB 0.727 63.917 63.200 -0.016 0.000 1.150 50 S HN 0.252 nan 8.310 nan 0.000 0.437 51 P HA 0.340 nan 4.420 nan 0.000 0.271 51 P C -2.408 174.854 177.300 -0.062 0.000 1.216 51 P CA -1.101 61.996 63.100 -0.005 0.000 0.776 51 P CB -0.063 31.668 31.700 0.052 0.000 0.881 52 P HA 0.245 nan 4.420 nan 0.000 0.273 52 P C -2.527 174.736 177.300 -0.062 0.000 1.250 52 P CA -1.509 61.572 63.100 -0.032 0.000 0.793 52 P CB -1.092 30.606 31.700 -0.004 0.000 1.011 53 P HA 0.122 nan 4.420 nan 0.000 0.267 53 P C -0.696 176.570 177.300 -0.057 0.000 1.200 53 P CA 0.392 63.440 63.100 -0.087 0.000 0.772 53 P CB 0.097 31.781 31.700 -0.026 0.000 0.855 54 F N 1.975 121.732 119.950 -0.322 0.000 2.421 54 F HA 0.431 6.051 4.527 1.821 0.000 0.337 54 F C -0.116 175.624 175.800 -0.101 0.000 1.105 54 F CA 0.071 57.928 58.000 -0.238 0.000 1.049 54 F CB 1.181 39.904 39.000 -0.462 0.000 1.139 54 F HN 0.086 nan 8.300 nan 0.000 0.479 55 T N 5.378 119.651 114.554 -0.469 0.000 2.792 55 T HA 0.750 6.217 4.350 1.861 0.000 0.280 55 T C -0.936 173.539 174.700 -0.375 0.000 0.990 55 T CA -0.513 61.405 62.100 -0.304 0.000 0.960 55 T CB 1.108 69.848 68.868 -0.213 0.000 0.939 55 T HN 0.750 nan 8.240 nan 0.000 0.439 56 A N 2.991 125.716 122.820 -0.159 0.000 2.386 56 A HA 0.847 6.284 4.320 1.861 0.000 0.311 56 A C -0.981 176.577 177.584 -0.044 0.000 1.068 56 A CA -0.634 51.379 52.037 -0.040 0.000 0.743 56 A CB 1.337 20.416 19.000 0.132 0.000 1.258 56 A HN 0.651 nan 8.150 nan 0.000 0.429 57 V N 2.072 122.007 119.914 0.035 0.000 2.531 57 V HA 0.335 5.571 4.120 1.861 0.000 0.301 57 V C -1.046 175.217 176.094 0.282 0.000 1.034 57 V CA -0.515 61.891 62.300 0.176 0.000 0.865 57 V CB 1.860 33.854 31.823 0.286 0.000 0.995 57 V HN 0.956 nan 8.190 nan 0.000 0.424 58 D N 4.508 125.035 120.400 0.211 0.000 2.396 58 D HA 0.417 6.174 4.640 1.861 0.000 0.225 58 D C -0.427 176.119 176.300 0.409 0.000 1.121 58 D CA -0.075 54.104 54.000 0.298 0.000 0.853 58 D CB 0.758 41.669 40.800 0.184 0.000 1.043 58 D HN 0.409 nan 8.370 nan 0.000 0.500 59 L N 3.643 125.125 121.223 0.431 0.000 2.281 59 L HA 0.471 5.928 4.340 1.861 0.000 0.285 59 L C 1.373 178.518 176.870 0.458 0.000 1.074 59 L CA -0.377 54.726 54.840 0.438 0.000 0.817 59 L CB 1.239 43.459 42.059 0.268 0.000 1.168 59 L HN 0.730 nan 8.230 nan 0.000 0.434 60 G N 2.089 111.200 108.800 0.519 0.000 2.303 60 G HA2 -0.238 4.838 3.960 1.861 0.000 0.260 60 G HA3 -0.238 4.838 3.960 1.861 0.000 0.260 60 G C 0.298 175.383 174.900 0.308 0.000 1.106 60 G CA -0.087 45.264 45.100 0.418 0.000 0.900 60 G HN 0.888 nan 8.290 nan 0.000 0.495 61 C N -1.423 118.060 119.300 0.305 0.000 2.820 61 C HA 0.942 6.518 4.460 1.861 0.000 0.287 61 C C 1.436 176.490 174.990 0.108 0.000 1.664 61 C CA 0.595 59.777 59.018 0.272 0.000 2.071 61 C CB 1.269 29.265 27.740 0.426 0.000 2.008 61 C HN 1.344 nan 8.230 nan 0.000 0.619 62 S N -1.635 114.088 115.700 0.037 0.000 4.244 62 S HA 0.493 6.080 4.470 1.861 0.000 0.239 62 S C 0.583 175.088 174.600 -0.159 0.000 1.097 62 S CA 0.412 58.560 58.200 -0.086 0.000 1.376 62 S CB 0.249 63.435 63.200 -0.022 0.000 1.691 62 S HN 1.373 nan 8.310 nan 0.000 0.661 63 S N 0.314 115.938 115.700 -0.128 0.000 2.847 63 S HA 0.457 6.043 4.470 1.861 0.000 0.254 63 S C 0.585 175.137 174.600 -0.081 0.000 1.039 63 S CA 0.008 58.124 58.200 -0.140 0.000 1.113 63 S CB 0.495 63.598 63.200 -0.161 0.000 1.092 63 S HN 0.800 nan 8.310 nan 0.000 0.620 64 G N 0.920 109.694 108.800 -0.042 0.000 2.557 64 G HA2 0.593 5.670 3.960 1.861 0.000 0.292 64 G HA3 0.593 5.670 3.960 1.861 0.000 0.292 64 G C 0.873 175.760 174.900 -0.020 0.000 1.237 64 G CA -0.244 44.847 45.100 -0.015 0.000 0.978 64 G HN 0.361 nan 8.290 nan 0.000 0.498 65 A N -0.473 122.343 122.820 -0.007 0.000 2.067 65 A HA 0.009 5.446 4.320 1.861 0.000 0.217 65 A C 2.187 179.767 177.584 -0.007 0.000 1.156 65 A CA 1.120 53.117 52.037 -0.067 0.000 0.683 65 A CB -0.385 18.608 19.000 -0.012 0.000 0.808 65 A HN 0.546 nan 8.150 nan 0.000 0.455 66 N N 0.127 118.896 118.700 0.115 0.000 2.060 66 N HA -0.183 5.673 4.740 1.861 0.000 0.195 66 N C 1.855 177.456 175.510 0.152 0.000 1.028 66 N CA 2.085 55.238 53.050 0.172 0.000 0.861 66 N CB -0.876 37.709 38.487 0.162 0.000 1.029 66 N HN 0.500 nan 8.380 nan 0.000 0.428 67 T N 0.730 115.366 114.554 0.137 0.000 2.746 67 T HA -0.086 5.380 4.350 1.861 0.000 0.267 67 T C 1.961 176.820 174.700 0.266 0.000 1.039 67 T CA 1.318 63.551 62.100 0.220 0.000 1.142 67 T CB -0.406 68.641 68.868 0.298 0.000 0.866 67 T HN 0.106 nan 8.240 nan 0.000 0.444 68 V N 0.062 120.054 119.914 0.131 0.000 2.548 68 V HA -0.076 5.161 4.120 1.861 0.000 0.249 68 V C 2.031 178.181 176.094 0.093 0.000 1.055 68 V CA 2.218 64.597 62.300 0.131 0.000 1.065 68 V CB -0.671 31.131 31.823 -0.035 0.000 0.681 68 V HN 0.732 nan 8.190 nan 0.000 0.462 69 H N 0.624 119.779 119.070 0.143 0.000 2.333 69 H HA -0.016 5.653 4.556 1.855 0.000 0.302 69 H C 2.257 177.647 175.328 0.103 0.000 1.075 69 H CA 2.101 58.215 56.048 0.111 0.000 1.348 69 H CB -0.179 29.628 29.762 0.074 0.000 1.393 69 H HN 0.596 nan 8.280 nan 0.000 0.509 70 I N -0.726 119.950 120.570 0.176 0.000 2.361 70 I HA -0.189 5.097 4.170 1.861 0.000 0.251 70 I C 1.741 177.902 176.117 0.072 0.000 1.133 70 I CA 1.021 62.369 61.300 0.081 0.000 1.413 70 I CB -0.282 37.658 38.000 -0.099 0.000 1.073 70 I HN 0.170 nan 8.210 nan 0.000 0.424 71 I N 1.714 122.305 120.570 0.034 0.000 2.179 71 I HA -0.250 5.036 4.170 1.861 0.000 0.242 71 I C 2.240 178.264 176.117 -0.154 0.000 1.088 71 I CA 1.746 62.984 61.300 -0.104 0.000 1.357 71 I CB -1.245 36.680 38.000 -0.124 0.000 1.051 71 I HN 0.286 nan 8.210 nan 0.000 0.409 72 D N 0.503 120.919 120.400 0.027 0.000 2.106 72 D HA -0.266 5.491 4.640 1.861 0.000 0.191 72 D C 2.105 178.425 176.300 0.033 0.000 0.997 72 D CA 1.297 55.349 54.000 0.087 0.000 0.834 72 D CB -0.287 40.648 40.800 0.225 0.000 0.956 72 D HN 0.245 nan 8.370 nan 0.000 0.448 73 F N 0.544 120.464 119.950 -0.050 0.000 2.134 73 F HA -0.079 5.539 4.527 1.819 0.000 0.299 73 F C 2.050 177.778 175.800 -0.121 0.000 1.097 73 F CA 1.054 59.010 58.000 -0.072 0.000 1.264 73 F CB -0.174 38.797 39.000 -0.049 0.000 1.001 73 F HN -0.029 nan 8.300 nan 0.000 0.479 74 I N -0.156 120.389 120.570 -0.042 0.000 2.113 74 I HA -0.279 5.007 4.170 1.861 0.000 0.238 74 I C 2.594 178.502 176.117 -0.348 0.000 1.070 74 I CA 1.674 62.856 61.300 -0.195 0.000 1.332 74 I CB -0.838 37.081 38.000 -0.136 0.000 1.044 74 I HN 0.174 nan 8.210 nan 0.000 0.402 75 V N -0.744 118.897 119.914 -0.454 0.000 2.490 75 V HA -0.248 4.989 4.120 1.861 0.000 0.250 75 V C 2.370 178.062 176.094 -0.670 0.000 1.061 75 V CA 1.708 63.500 62.300 -0.846 0.000 1.064 75 V CB -0.752 30.342 31.823 -1.216 0.000 0.670 75 V HN 0.372 nan 8.190 nan 0.000 0.461 76 K N -0.542 119.605 120.400 -0.422 0.000 2.057 76 K HA -0.243 5.193 4.320 1.861 0.000 0.207 76 K C 2.299 178.743 176.600 -0.260 0.000 1.049 76 K CA 2.007 58.111 56.287 -0.306 0.000 0.931 76 K CB -0.398 31.948 32.500 -0.256 0.000 0.714 76 K HN 0.827 nan 8.250 nan 0.000 0.440 77 H N -0.348 118.434 119.070 -0.480 0.000 2.363 77 H HA -0.039 5.628 4.556 1.851 0.000 0.301 77 H C 2.011 177.173 175.328 -0.278 0.000 1.074 77 H CA 0.838 56.634 56.048 -0.420 0.000 1.354 77 H CB 0.349 29.782 29.762 -0.548 0.000 1.397 77 H HN 0.075 nan 8.280 nan 0.000 0.516 78 I N 0.676 121.095 120.570 -0.251 0.000 2.179 78 I HA -0.245 5.042 4.170 1.861 0.000 0.242 78 I C 2.475 178.627 176.117 0.058 0.000 1.088 78 I CA 0.990 62.157 61.300 -0.222 0.000 1.357 78 I CB -1.211 36.559 38.000 -0.384 0.000 1.051 78 I HN 0.268 nan 8.210 nan 0.000 0.409 79 S N 0.949 116.669 115.700 0.033 0.000 2.353 79 S HA -0.200 5.387 4.470 1.861 0.000 0.222 79 S C 1.906 176.569 174.600 0.105 0.000 1.035 79 S CA 1.302 59.580 58.200 0.130 0.000 1.025 79 S CB -0.277 62.922 63.200 -0.002 0.000 0.902 79 S HN 0.428 nan 8.310 nan 0.000 0.440 80 K N 0.804 121.216 120.400 0.020 0.000 2.160 80 K HA -0.068 5.368 4.320 1.861 0.000 0.206 80 K C 2.356 178.968 176.600 0.020 0.000 1.047 80 K CA 0.853 57.153 56.287 0.022 0.000 0.930 80 K CB -0.165 32.343 32.500 0.014 0.000 0.720 80 K HN 0.273 nan 8.250 nan 0.000 0.450 81 R N -0.044 120.440 120.500 -0.027 0.000 2.066 81 R HA -0.082 5.375 4.340 1.861 0.000 0.232 81 R C 2.290 178.510 176.300 -0.134 0.000 1.131 81 R CA 1.266 57.287 56.100 -0.132 0.000 0.955 81 R CB -0.454 29.671 30.300 -0.291 0.000 0.851 81 R HN 0.158 nan 8.270 nan 0.000 0.432 82 F N 1.819 121.723 119.950 -0.076 0.000 2.095 82 F HA -0.215 5.421 4.527 1.850 0.000 0.298 82 F C 2.183 177.959 175.800 -0.040 0.000 1.104 82 F CA 1.592 59.557 58.000 -0.059 0.000 1.232 82 F CB -0.378 38.585 39.000 -0.061 0.000 0.987 82 F HN -0.006 nan 8.300 nan 0.000 0.475 83 D N -0.063 120.424 120.400 0.145 0.000 2.182 83 D HA -0.168 5.589 4.640 1.861 0.000 0.201 83 D C 2.249 178.568 176.300 0.031 0.000 0.986 83 D CA 1.348 55.391 54.000 0.071 0.000 0.847 83 D CB -0.587 40.240 40.800 0.045 0.000 0.942 83 D HN 0.267 nan 8.370 nan 0.000 0.467 84 A N 0.355 123.179 122.820 0.008 0.000 2.121 84 A HA 0.105 5.541 4.320 1.861 0.000 0.218 84 A C 2.007 179.577 177.584 -0.022 0.000 1.154 84 A CA 1.526 53.555 52.037 -0.014 0.000 0.679 84 A CB -0.123 18.859 19.000 -0.029 0.000 0.795 84 A HN 0.207 nan 8.150 nan 0.000 0.458 85 A N -1.837 120.969 122.820 -0.023 0.000 2.430 85 A HA 0.469 5.905 4.320 1.861 0.000 0.243 85 A C 1.491 179.083 177.584 0.012 0.000 1.254 85 A CA 0.861 52.885 52.037 -0.022 0.000 0.914 85 A CB -0.743 18.221 19.000 -0.059 0.000 0.998 85 A HN 1.763 nan 8.150 nan 0.000 0.515 86 G N -0.096 108.719 108.800 0.026 0.000 2.221 86 G HA2 -0.231 4.846 3.960 1.861 0.000 0.265 86 G HA3 -0.231 4.846 3.960 1.861 0.000 0.265 86 G C -0.059 174.871 174.900 0.051 0.000 1.041 86 G CA 0.615 45.734 45.100 0.032 0.000 0.807 86 G HN 0.552 nan 8.290 nan 0.000 0.502 87 I N 0.015 120.642 120.570 0.094 0.000 2.562 87 I HA 0.327 5.613 4.170 1.861 0.000 0.301 87 I C -0.036 176.132 176.117 0.084 0.000 1.003 87 I CA -1.128 60.243 61.300 0.118 0.000 1.127 87 I CB 1.355 39.501 38.000 0.244 0.000 1.304 87 I HN -0.076 nan 8.210 nan 0.000 0.446 88 D N 6.250 126.656 120.400 0.011 0.000 2.417 88 D HA 0.141 5.898 4.640 1.861 0.000 0.250 88 D C -2.256 173.939 176.300 -0.176 0.000 1.166 88 D CA -0.699 53.271 54.000 -0.049 0.000 0.881 88 D CB 0.726 41.490 40.800 -0.060 0.000 1.164 88 D HN 0.151 nan 8.370 nan 0.000 0.467 89 P HA 0.078 nan 4.420 nan 0.000 0.266 89 P C -2.196 174.796 177.300 -0.513 0.000 1.195 89 P CA -0.811 62.027 63.100 -0.436 0.000 0.768 89 P CB 0.006 31.668 31.700 -0.063 0.000 0.838 90 P HA 0.130 nan 4.420 nan 0.000 0.275 90 P C -0.337 176.619 177.300 -0.573 0.000 1.266 90 P CA -0.231 62.488 63.100 -0.635 0.000 0.793 90 P CB 0.735 32.015 31.700 -0.700 0.000 1.074 91 E N -0.409 119.595 120.200 -0.327 0.000 2.398 91 E HA 0.208 5.675 4.350 1.861 0.000 0.263 91 E C -0.723 175.705 176.600 -0.288 0.000 1.046 91 E CA 0.281 56.577 56.400 -0.174 0.000 0.908 91 E CB 0.123 29.858 29.700 0.058 0.000 0.963 91 E HN 0.304 nan 8.360 nan 0.000 0.431 92 F N 0.551 120.501 119.950 0.001 0.000 2.495 92 F HA 0.297 5.932 4.527 1.847 0.000 0.327 92 F C 0.274 176.115 175.800 0.069 0.000 1.103 92 F CA -0.516 57.513 58.000 0.048 0.000 0.949 92 F CB 2.151 41.161 39.000 0.017 0.000 1.142 92 F HN 0.165 nan 8.300 nan 0.000 0.457 93 T N 2.437 117.096 114.554 0.175 0.000 2.841 93 T HA 0.751 6.218 4.350 1.861 0.000 0.283 93 T C -0.813 173.722 174.700 -0.274 0.000 1.000 93 T CA -0.685 61.385 62.100 -0.050 0.000 0.977 93 T CB 1.566 70.262 68.868 -0.287 0.000 0.979 93 T HN 0.669 nan 8.240 nan 0.000 0.446 94 A N 3.019 125.646 122.820 -0.322 0.000 2.318 94 A HA 0.820 6.256 4.320 1.861 0.000 0.317 94 A C -0.984 176.253 177.584 -0.577 0.000 1.159 94 A CA -0.656 51.103 52.037 -0.463 0.000 0.799 94 A CB 0.374 19.096 19.000 -0.462 0.000 1.194 94 A HN 0.782 nan 8.150 nan 0.000 0.479 95 F N 1.222 121.042 119.950 -0.217 0.000 2.436 95 F HA 0.575 6.208 4.527 1.842 0.000 0.340 95 F C -0.579 175.156 175.800 -0.109 0.000 1.113 95 F CA -0.336 57.657 58.000 -0.011 0.000 1.022 95 F CB 1.774 40.891 39.000 0.196 0.000 1.128 95 F HN 0.476 nan 8.300 nan 0.000 0.466 96 F N 2.011 122.304 119.950 0.571 0.000 2.366 96 F HA 0.331 5.992 4.527 1.890 0.000 0.366 96 F C 0.155 176.301 175.800 0.577 0.000 1.096 96 F CA -0.749 57.560 58.000 0.515 0.000 1.060 96 F CB 1.463 40.783 39.000 0.533 0.000 1.282 96 F HN 0.315 nan 8.300 nan 0.000 0.450 97 S N 3.353 119.434 115.700 0.634 0.000 2.454 97 S HA 0.730 6.317 4.470 1.861 0.000 0.306 97 S C -1.106 173.761 174.600 0.445 0.000 1.100 97 S CA -0.357 58.162 58.200 0.532 0.000 1.087 97 S CB 1.907 65.382 63.200 0.458 0.000 1.019 97 S HN 0.657 nan 8.310 nan 0.000 0.480 98 D N 1.566 122.209 120.400 0.405 0.000 2.692 98 D HA 0.248 6.004 4.640 1.861 0.000 0.290 98 D C -0.770 175.605 176.300 0.124 0.000 1.281 98 D CA -0.560 53.533 54.000 0.156 0.000 0.804 98 D CB 1.235 42.008 40.800 -0.044 0.000 1.331 98 D HN 0.611 nan 8.370 nan 0.000 0.432 99 L N 1.598 122.788 121.223 -0.056 0.000 2.483 99 L HA 0.122 5.579 4.340 1.861 0.000 0.275 99 L C -1.275 175.639 176.870 0.072 0.000 1.220 99 L CA -1.028 53.782 54.840 -0.051 0.000 0.833 99 L CB 0.169 42.140 42.059 -0.146 0.000 1.102 99 L HN 0.340 nan 8.230 nan 0.000 0.490 100 P HA -0.170 nan 4.420 nan 0.000 0.220 100 P C 1.094 178.446 177.300 0.085 0.000 1.144 100 P CA 1.182 64.362 63.100 0.132 0.000 0.800 100 P CB 0.124 31.855 31.700 0.052 0.000 0.772 101 S N -3.052 112.646 115.700 -0.003 0.000 2.593 101 S HA 0.026 5.612 4.470 1.861 0.000 0.217 101 S C 0.877 175.406 174.600 -0.118 0.000 0.966 101 S CA -0.423 57.749 58.200 -0.047 0.000 0.914 101 S CB -1.060 62.102 63.200 -0.063 0.000 0.776 101 S HN 0.088 nan 8.310 nan 0.000 0.523 102 N N 2.588 121.167 118.700 -0.202 0.000 2.416 102 N HA 0.034 5.890 4.740 1.861 0.000 0.246 102 N C -0.718 174.541 175.510 -0.419 0.000 1.260 102 N CA 0.120 52.921 53.050 -0.416 0.000 0.897 102 N CB 0.453 38.487 38.487 -0.755 0.000 1.110 102 N HN 0.027 nan 8.380 nan 0.000 0.439 103 D N 2.658 122.825 120.400 -0.389 0.000 2.631 103 D HA 0.107 5.864 4.640 1.861 0.000 0.227 103 D C 0.398 176.497 176.300 -0.336 0.000 1.146 103 D CA -0.106 53.735 54.000 -0.265 0.000 1.009 103 D CB -0.833 39.864 40.800 -0.173 0.000 1.057 103 D HN 0.473 nan 8.370 nan 0.000 0.509 104 F N 0.871 120.639 119.950 -0.305 0.000 2.134 104 F HA -0.201 5.438 4.527 1.853 0.000 0.299 104 F C 2.177 177.567 175.800 -0.683 0.000 1.097 104 F CA 0.605 58.225 58.000 -0.632 0.000 1.264 104 F CB -0.244 38.286 39.000 -0.784 0.000 1.001 104 F HN 0.223 nan 8.300 nan 0.000 0.479 105 N N 0.017 118.602 118.700 -0.193 0.000 2.069 105 N HA -0.198 5.658 4.740 1.861 0.000 0.196 105 N C 1.813 177.287 175.510 -0.059 0.000 1.024 105 N CA 2.255 55.255 53.050 -0.083 0.000 0.869 105 N CB -1.102 37.372 38.487 -0.021 0.000 1.035 105 N HN 0.208 nan 8.380 nan 0.000 0.434 106 T N 1.894 116.392 114.554 -0.092 0.000 2.737 106 T HA -0.023 5.444 4.350 1.861 0.000 0.265 106 T C 2.007 176.672 174.700 -0.058 0.000 1.038 106 T CA 0.389 62.451 62.100 -0.064 0.000 1.144 106 T CB -0.387 68.433 68.868 -0.080 0.000 0.866 106 T HN 0.170 nan 8.240 nan 0.000 0.434 107 L N 0.141 121.287 121.223 -0.127 0.000 2.021 107 L HA -0.162 5.294 4.340 1.861 0.000 0.215 107 L C 2.240 179.159 176.870 0.082 0.000 1.074 107 L CA 1.937 56.718 54.840 -0.098 0.000 0.760 107 L CB -0.452 41.500 42.059 -0.179 0.000 0.889 107 L HN 0.385 nan 8.230 nan 0.000 0.433 108 F N -0.845 119.100 119.950 -0.008 0.000 2.293 108 F HA -0.247 5.393 4.527 1.855 0.000 0.300 108 F C 2.605 178.397 175.800 -0.013 0.000 1.086 108 F CA 0.336 58.335 58.000 -0.001 0.000 1.375 108 F CB -0.005 39.025 39.000 0.051 0.000 1.045 108 F HN 0.224 nan 8.300 nan 0.000 0.516 109 Q N 0.580 120.475 119.800 0.159 0.000 2.230 109 Q HA -0.063 5.394 4.340 1.861 0.000 0.202 109 Q C 2.091 178.116 176.000 0.042 0.000 0.963 109 Q CA 0.800 56.652 55.803 0.081 0.000 0.866 109 Q CB -0.096 28.674 28.738 0.052 0.000 0.931 109 Q HN 0.451 nan 8.270 nan 0.000 0.452 110 L N -0.332 120.907 121.223 0.026 0.000 2.240 110 L HA 0.011 5.467 4.340 1.861 0.000 0.211 110 L C 0.265 177.129 176.870 -0.010 0.000 1.106 110 L CA -0.022 54.814 54.840 -0.005 0.000 0.793 110 L CB -0.090 41.948 42.059 -0.036 0.000 0.927 110 L HN 0.178 nan 8.230 nan 0.000 0.446 111 L N 2.563 123.789 121.223 0.005 0.000 2.584 111 L HA 0.037 5.494 4.340 1.861 0.000 0.272 111 L C -1.674 175.184 176.870 -0.019 0.000 1.195 111 L CA -1.345 53.492 54.840 -0.005 0.000 0.920 111 L CB -0.179 41.885 42.059 0.009 0.000 1.173 111 L HN -0.050 nan 8.230 nan 0.000 0.489 112 P HA 0.151 nan 4.420 nan 0.000 0.269 112 P C -2.527 174.723 177.300 -0.084 0.000 1.215 112 P CA -1.244 61.825 63.100 -0.051 0.000 0.780 112 P CB -0.185 31.485 31.700 -0.051 0.000 0.898 113 P HA 0.099 nan 4.420 nan 0.000 0.272 113 P C -0.062 177.176 177.300 -0.102 0.000 1.230 113 P CA -0.231 62.829 63.100 -0.067 0.000 0.788 113 P CB 0.687 32.363 31.700 -0.041 0.000 0.949 114 L N 2.313 123.482 121.223 -0.089 0.000 2.380 114 L HA 0.144 5.600 4.340 1.861 0.000 0.273 114 L C 0.392 177.210 176.870 -0.087 0.000 1.138 114 L CA -0.467 54.305 54.840 -0.114 0.000 0.832 114 L CB 1.361 43.386 42.059 -0.056 0.000 1.124 114 L HN 0.110 nan 8.230 nan 0.000 0.454 115 V N 5.107 124.955 119.914 -0.111 0.000 2.814 115 V HA -0.082 5.154 4.120 1.861 0.000 0.307 115 V C 1.115 177.182 176.094 -0.046 0.000 1.089 115 V CA 0.858 63.112 62.300 -0.077 0.000 1.212 115 V CB 1.384 33.155 31.823 -0.086 0.000 0.912 115 V HN 1.111 nan 8.190 nan 0.000 0.497 116 S N 5.168 120.849 115.700 -0.032 0.000 2.301 116 S HA 0.310 5.896 4.470 1.861 0.000 0.245 116 S C 0.357 174.949 174.600 -0.014 0.000 1.191 116 S CA -0.278 57.912 58.200 -0.017 0.000 1.032 116 S CB 0.046 63.237 63.200 -0.014 0.000 1.104 116 S HN 0.804 nan 8.310 nan 0.000 0.453 117 N N 0.853 119.548 118.700 -0.009 0.000 2.399 117 N HA 0.261 6.118 4.740 1.861 0.000 0.250 117 N C 0.334 175.839 175.510 -0.010 0.000 1.272 117 N CA 0.296 53.342 53.050 -0.007 0.000 0.928 117 N CB 0.123 38.608 38.487 -0.004 0.000 1.158 117 N HN 0.725 nan 8.380 nan 0.000 0.463 122 E N 1.402 121.595 120.200 -0.011 0.000 2.005 122 E HA -0.004 5.463 4.350 1.861 0.000 0.198 122 E C 0.126 176.719 176.600 -0.012 0.000 1.010 122 E CA 2.179 58.571 56.400 -0.014 0.000 0.825 122 E CB 0.225 29.916 29.700 -0.015 0.000 0.769 122 E HN 0.434 nan 8.360 nan 0.000 0.456 128 G N 1.895 110.726 108.800 0.052 0.000 5.206 128 G HA2 -0.301 4.775 3.960 1.861 0.000 0.328 128 G HA3 -0.301 4.775 3.960 1.861 0.000 0.328 128 G C 0.292 175.200 174.900 0.013 0.000 1.382 128 G CA 1.002 46.119 45.100 0.029 0.000 0.994 128 G HN 0.880 nan 8.290 nan 0.000 0.800 129 N N 0.672 119.369 118.700 -0.005 0.000 2.476 129 N HA 0.497 6.353 4.740 1.861 0.000 0.276 129 N C -0.229 175.240 175.510 -0.067 0.000 1.204 129 N CA -0.560 52.467 53.050 -0.039 0.000 0.974 129 N CB 1.625 40.084 38.487 -0.047 0.000 1.204 129 N HN 0.625 nan 8.380 nan 0.000 0.543 130 R N -0.052 120.358 120.500 -0.150 0.000 2.589 130 R HA 0.217 5.674 4.340 1.861 0.000 0.293 130 R C -0.972 175.123 176.300 -0.342 0.000 0.963 130 R CA -0.436 55.471 56.100 -0.322 0.000 0.905 130 R CB 1.182 31.199 30.300 -0.471 0.000 1.144 130 R HN 0.846 nan 8.270 nan 0.000 0.459 131 S N 3.199 118.685 115.700 -0.356 0.000 2.526 131 S HA 0.286 5.872 4.470 1.861 0.000 0.220 131 S C -1.124 173.381 174.600 -0.159 0.000 1.159 131 S CA -0.724 57.340 58.200 -0.228 0.000 1.196 131 S CB -0.278 62.862 63.200 -0.099 0.000 1.225 131 S HN 0.582 nan 8.310 nan 0.000 0.432 132 Y N -2.646 117.510 120.300 -0.239 0.000 2.592 132 Y HA 0.803 6.488 4.550 1.893 0.000 0.334 132 Y C -1.284 174.444 175.900 -0.288 0.000 1.136 132 Y CA -2.282 55.661 58.100 -0.262 0.000 1.042 132 Y CB 0.080 38.486 38.460 -0.090 0.000 1.325 132 Y HN -0.000 nan 8.280 nan 0.000 0.457 133 F N 2.125 122.192 119.950 0.195 0.000 2.410 133 F HA 0.582 6.224 4.527 1.858 0.000 0.334 133 F C 0.647 176.539 175.800 0.152 0.000 1.134 133 F CA -0.675 57.376 58.000 0.085 0.000 1.227 133 F CB 1.138 40.152 39.000 0.023 0.000 1.194 133 F HN 0.552 nan 8.300 nan 0.000 0.571 134 V N -0.755 119.332 119.914 0.289 0.000 3.001 134 V HA 1.019 6.255 4.120 1.861 0.000 0.314 134 V C -0.950 175.245 176.094 0.167 0.000 1.099 134 V CA -1.092 61.369 62.300 0.269 0.000 0.989 134 V CB 1.447 33.480 31.823 0.349 0.000 1.040 134 V HN 1.214 nan 8.190 nan 0.000 0.434 135 A N 1.414 124.406 122.820 0.286 0.000 2.565 135 A HA 0.860 6.296 4.320 1.861 0.000 0.298 135 A C -0.298 177.636 177.584 0.583 0.000 1.062 135 A CA -0.059 52.178 52.037 0.333 0.000 0.723 135 A CB 1.194 20.479 19.000 0.476 0.000 1.282 135 A HN 2.121 nan 8.150 nan 0.000 0.400 136 G N 0.182 109.282 108.800 0.501 0.000 2.343 136 G HA2 0.576 5.653 3.960 1.861 0.000 0.319 136 G HA3 0.576 5.653 3.960 1.861 0.000 0.319 136 G C -0.973 173.993 174.900 0.110 0.000 1.126 136 G CA -0.460 44.955 45.100 0.525 0.000 0.889 136 G HN 1.113 nan 8.290 nan 0.000 0.457 137 V N 4.942 124.940 119.914 0.139 0.000 2.349 137 V HA 0.357 5.594 4.120 1.861 0.000 0.284 137 V C -2.118 173.979 176.094 0.004 0.000 1.014 137 V CA -1.550 60.769 62.300 0.033 0.000 0.826 137 V CB 1.943 33.805 31.823 0.064 0.000 1.009 137 V HN 0.664 nan 8.190 nan 0.000 0.431 138 P HA 0.610 nan 4.420 nan 0.000 0.287 138 P C 0.068 177.359 177.300 -0.015 0.000 1.281 138 P CA 0.320 63.425 63.100 0.008 0.000 0.781 138 P CB 1.569 33.239 31.700 -0.050 0.000 0.903 139 G N 0.927 109.732 108.800 0.009 0.000 2.345 139 G HA2 0.194 5.270 3.960 1.861 0.000 0.310 139 G HA3 0.194 5.270 3.960 1.861 0.000 0.310 139 G C -1.309 173.543 174.900 -0.081 0.000 1.476 139 G CA -0.669 44.403 45.100 -0.046 0.000 0.978 139 G HN 0.467 nan 8.290 nan 0.000 0.656 140 S N -0.458 115.181 115.700 -0.101 0.000 2.528 140 S HA 0.480 6.066 4.470 1.861 0.000 0.277 140 S C 1.362 175.889 174.600 -0.121 0.000 1.297 140 S CA -0.008 58.077 58.200 -0.191 0.000 1.052 140 S CB -0.020 63.125 63.200 -0.092 0.000 0.917 140 S HN 1.485 nan 8.310 nan 0.000 0.492 141 F N 4.184 124.069 119.950 -0.109 0.000 2.802 141 F HA 0.293 5.945 4.527 1.875 0.000 0.300 141 F C 0.348 176.119 175.800 -0.048 0.000 1.168 141 F CA -0.646 57.301 58.000 -0.089 0.000 1.433 141 F CB -1.289 37.702 39.000 -0.016 0.000 1.115 141 F HN 0.563 nan 8.300 nan 0.000 0.582 142 Y N 2.651 123.211 120.300 0.434 0.000 2.465 142 Y HA 0.245 5.916 4.550 1.869 0.000 0.311 142 Y C 0.832 176.809 175.900 0.128 0.000 1.204 142 Y CA -0.599 57.684 58.100 0.305 0.000 1.272 142 Y CB -0.723 37.836 38.460 0.166 0.000 1.083 142 Y HN 0.305 nan 8.280 nan 0.000 0.508 143 R N -2.587 118.028 120.500 0.191 0.000 2.756 143 R HA 0.484 5.941 4.340 1.861 0.000 0.273 143 R C -1.012 175.290 176.300 0.004 0.000 1.030 143 R CA -1.214 54.930 56.100 0.073 0.000 0.887 143 R CB 0.806 31.137 30.300 0.051 0.000 1.274 143 R HN -0.298 nan 8.270 nan 0.000 0.461 144 R N 0.776 121.260 120.500 -0.026 0.000 2.585 144 R HA 0.112 5.569 4.340 1.861 0.000 0.275 144 R C 0.242 176.471 176.300 -0.118 0.000 1.018 144 R CA 0.209 56.276 56.100 -0.056 0.000 1.072 144 R CB 0.072 30.347 30.300 -0.041 0.000 0.953 144 R HN 0.689 nan 8.270 nan 0.000 0.419 145 L N 1.517 122.625 121.223 -0.192 0.000 2.948 145 L HA 0.321 5.777 4.340 1.861 0.000 0.259 145 L C -0.218 176.189 176.870 -0.773 0.000 1.136 145 L CA 0.256 54.790 54.840 -0.511 0.000 0.959 145 L CB 0.407 42.057 42.059 -0.680 0.000 1.370 145 L HN 0.375 nan 8.230 nan 0.000 0.552 146 F N -0.578 119.340 119.950 -0.055 0.000 2.626 146 F HA 0.526 6.175 4.527 1.869 0.000 0.311 146 F C -2.422 173.341 175.800 -0.063 0.000 1.088 146 F CA -2.378 55.567 58.000 -0.092 0.000 0.949 146 F CB 1.008 39.949 39.000 -0.099 0.000 1.322 146 F HN -0.350 nan 8.300 nan 0.000 0.461 147 P HA 0.167 nan 4.420 nan 0.000 0.269 147 P C -0.835 176.495 177.300 0.049 0.000 1.215 147 P CA -0.321 62.815 63.100 0.061 0.000 0.780 147 P CB 0.400 32.123 31.700 0.039 0.000 0.898 148 A N 3.222 126.051 122.820 0.014 0.000 2.561 148 A HA -0.000 5.436 4.320 1.861 0.000 0.234 148 A C 0.612 178.174 177.584 -0.037 0.000 1.055 148 A CA 0.051 52.079 52.037 -0.015 0.000 0.756 148 A CB -0.558 18.427 19.000 -0.024 0.000 0.986 148 A HN 0.625 nan 8.150 nan 0.000 0.505 149 R N 0.720 121.175 120.500 -0.075 0.000 3.251 149 R HA -0.162 5.295 4.340 1.861 0.000 0.249 149 R C 0.598 176.844 176.300 -0.090 0.000 0.949 149 R CA 1.254 57.293 56.100 -0.102 0.000 0.645 149 R CB -2.720 27.535 30.300 -0.075 0.000 1.065 149 R HN 1.250 nan 8.270 nan 0.000 0.452 150 T N -4.051 110.437 114.554 -0.109 0.000 3.087 150 T HA 0.325 5.791 4.350 1.861 0.000 0.283 150 T C 0.650 175.212 174.700 -0.230 0.000 0.956 150 T CA -0.373 61.652 62.100 -0.126 0.000 0.894 150 T CB 0.555 69.375 68.868 -0.079 0.000 1.160 150 T HN 0.118 nan 8.240 nan 0.000 0.532 151 I N 2.436 122.807 120.570 -0.331 0.000 2.404 151 I HA 0.431 5.717 4.170 1.861 0.000 0.293 151 I C 0.175 175.997 176.117 -0.492 0.000 0.992 151 I CA -0.704 60.268 61.300 -0.546 0.000 1.149 151 I CB 1.847 39.233 38.000 -1.024 0.000 1.315 151 I HN 0.048 nan 8.210 nan 0.000 0.446 152 D N 4.223 124.307 120.400 -0.528 0.000 2.149 152 D HA -0.017 5.740 4.640 1.861 0.000 0.206 152 D C -0.121 176.036 176.300 -0.239 0.000 0.967 152 D CA 1.668 55.391 54.000 -0.463 0.000 0.848 152 D CB 0.576 40.753 40.800 -1.038 0.000 0.998 152 D HN 0.342 nan 8.370 nan 0.000 0.474 153 F N 0.656 120.328 119.950 -0.463 0.000 2.562 153 F HA 0.341 5.087 4.527 0.365 0.000 0.319 153 F C -1.552 174.122 175.800 -0.210 0.000 1.154 153 F CA -0.963 56.925 58.000 -0.187 0.000 0.931 153 F CB 1.129 40.144 39.000 0.025 0.000 1.198 153 F HN -0.365 nan 8.300 nan 0.000 0.444 154 F N 5.704 125.352 119.950 -0.504 0.000 2.420 154 F HA 0.363 5.982 4.527 1.821 0.000 0.342 154 F C 0.002 175.492 175.800 -0.516 0.000 1.113 154 F CA -0.475 57.329 58.000 -0.327 0.000 1.059 154 F CB 0.929 39.791 39.000 -0.230 0.000 1.128 154 F HN 0.426 nan 8.300 nan 0.000 0.475 155 H N 1.904 120.995 119.070 0.035 0.000 2.538 155 H HA 0.580 6.135 4.556 1.665 0.000 0.353 155 H C -1.485 173.952 175.328 0.182 0.000 1.109 155 H CA -0.377 55.765 56.048 0.156 0.000 1.192 155 H CB 2.077 32.070 29.762 0.385 0.000 1.555 155 H HN 0.569 nan 8.280 nan 0.000 0.518 156 S N 2.952 118.578 115.700 -0.123 0.000 2.548 156 S HA 0.771 6.357 4.470 1.861 0.000 0.276 156 S C -1.670 172.806 174.600 -0.206 0.000 1.129 156 S CA -0.184 58.003 58.200 -0.022 0.000 0.931 156 S CB 0.819 63.921 63.200 -0.163 0.000 1.068 156 S HN 0.925 nan 8.310 nan 0.000 0.480 157 A N 2.852 125.676 122.820 0.007 0.000 2.408 157 A HA 0.744 6.180 4.320 1.861 0.000 0.295 157 A C -0.628 176.889 177.584 -0.113 0.000 1.040 157 A CA -0.641 51.255 52.037 -0.234 0.000 0.707 157 A CB 0.057 19.081 19.000 0.039 0.000 1.235 157 A HN 1.387 nan 8.150 nan 0.000 0.418 158 F N 1.374 121.298 119.950 -0.044 0.000 2.829 158 F HA -0.243 5.411 4.527 1.879 0.000 0.237 158 F C 1.158 177.105 175.800 0.245 0.000 1.017 158 F CA 1.267 59.201 58.000 -0.110 0.000 0.882 158 F CB -2.171 36.751 39.000 -0.129 0.000 0.795 158 F HN 0.462 nan 8.300 nan 0.000 0.848 159 S N -1.501 114.451 115.700 0.419 0.000 2.918 159 S HA 0.199 5.786 4.470 1.861 0.000 0.264 159 S C 1.251 176.301 174.600 0.751 0.000 1.078 159 S CA -0.341 58.272 58.200 0.688 0.000 0.918 159 S CB 0.222 63.724 63.200 0.503 0.000 0.882 159 S HN 0.242 nan 8.310 nan 0.000 0.466 160 L N 3.144 124.600 121.223 0.388 0.000 2.549 160 L HA 0.048 5.505 4.340 1.861 0.000 0.229 160 L C 1.689 178.918 176.870 0.598 0.000 1.158 160 L CA 1.601 56.619 54.840 0.297 0.000 0.842 160 L CB -1.534 40.518 42.059 -0.011 0.000 0.952 160 L HN 0.644 nan 8.230 nan 0.000 0.452 161 H N -5.848 113.437 119.070 0.359 0.000 2.539 161 H HA -0.006 5.667 4.556 1.861 0.000 0.267 161 H C 0.120 175.548 175.328 0.166 0.000 0.982 161 H CA -0.522 55.690 56.048 0.273 0.000 1.146 161 H CB -0.261 29.540 29.762 0.065 0.000 1.382 161 H HN 0.169 nan 8.280 nan 0.000 0.577 162 W N 2.631 124.045 121.300 0.189 0.000 2.357 162 W HA 0.321 6.093 4.660 1.854 0.000 0.317 162 W C -0.419 176.223 176.519 0.206 0.000 1.101 162 W CA -0.939 56.452 57.345 0.076 0.000 1.380 162 W CB 0.633 30.126 29.460 0.056 0.000 1.266 162 W HN 0.054 nan 8.180 nan 0.000 0.419 163 L N 3.208 124.604 121.223 0.289 0.000 2.514 163 L HA -0.091 5.365 4.340 1.861 0.000 0.280 163 L C 1.809 178.733 176.870 0.090 0.000 1.223 163 L CA 0.242 55.132 54.840 0.083 0.000 0.864 163 L CB 0.568 42.566 42.059 -0.102 0.000 1.118 163 L HN 0.615 nan 8.230 nan 0.000 0.494 164 S N 1.304 116.932 115.700 -0.120 0.000 2.442 164 S HA -0.112 5.474 4.470 1.861 0.000 0.236 164 S C 0.394 174.970 174.600 -0.040 0.000 1.007 164 S CA 0.734 58.902 58.200 -0.053 0.000 0.965 164 S CB -0.201 62.845 63.200 -0.256 0.000 0.773 164 S HN 0.786 nan 8.310 nan 0.000 0.504 165 Q N -1.310 118.437 119.800 -0.088 0.000 2.702 165 Q HA 0.565 6.022 4.340 1.861 0.000 0.289 165 Q C -1.602 174.306 176.000 -0.153 0.000 0.923 165 Q CA -1.184 54.566 55.803 -0.089 0.000 0.787 165 Q CB 1.242 29.930 28.738 -0.085 0.000 1.476 165 Q HN -0.035 nan 8.270 nan 0.000 0.402 166 V N 1.638 121.465 119.914 -0.145 0.000 2.673 166 V HA 0.199 5.436 4.120 1.861 0.000 0.303 166 V C -2.057 173.927 176.094 -0.183 0.000 1.046 166 V CA -0.848 61.333 62.300 -0.199 0.000 1.126 166 V CB 0.001 31.742 31.823 -0.136 0.000 0.934 166 V HN 0.661 nan 8.190 nan 0.000 0.487 167 P HA 0.070 nan 4.420 nan 0.000 0.267 167 P C 0.980 178.243 177.300 -0.062 0.000 1.205 167 P CA -0.155 62.855 63.100 -0.149 0.000 0.765 167 P CB 0.456 32.068 31.700 -0.146 0.000 0.828 168 E N 2.364 122.535 120.200 -0.047 0.000 2.147 168 E HA -0.279 5.187 4.350 1.861 0.000 0.199 168 E C 1.507 178.119 176.600 0.019 0.000 1.005 168 E CA 2.281 58.674 56.400 -0.013 0.000 0.810 168 E CB -1.094 28.596 29.700 -0.017 0.000 0.736 168 E HN 0.484 nan 8.360 nan 0.000 0.460 169 S N 1.368 117.077 115.700 0.016 0.000 2.406 169 S HA -0.094 5.493 4.470 1.861 0.000 0.228 169 S C 2.267 176.918 174.600 0.086 0.000 1.020 169 S CA 1.253 59.477 58.200 0.039 0.000 0.965 169 S CB -0.474 62.738 63.200 0.021 0.000 0.798 169 S HN 0.343 nan 8.310 nan 0.000 0.488 170 V N 1.054 121.015 119.914 0.078 0.000 3.380 170 V HA 0.144 5.380 4.120 1.861 0.000 0.268 170 V C 1.895 178.068 176.094 0.131 0.000 1.168 170 V CA 1.474 63.829 62.300 0.091 0.000 1.156 170 V CB -1.323 30.546 31.823 0.076 0.000 0.785 170 V HN 0.746 nan 8.190 nan 0.000 0.487 171 T N -3.005 111.643 114.554 0.157 0.000 3.069 171 T HA 0.184 5.650 4.350 1.861 0.000 0.252 171 T C 0.395 175.252 174.700 0.263 0.000 1.053 171 T CA 0.374 62.604 62.100 0.218 0.000 0.964 171 T CB -0.142 68.785 68.868 0.098 0.000 1.005 171 T HN 0.514 nan 8.240 nan 0.000 0.532 172 D N 0.945 121.476 120.400 0.218 0.000 2.373 172 D HA 0.346 6.103 4.640 1.861 0.000 0.227 172 D C 1.106 177.344 176.300 -0.103 0.000 1.091 172 D CA -0.747 53.287 54.000 0.056 0.000 0.840 172 D CB 1.313 42.134 40.800 0.034 0.000 1.060 172 D HN -0.177 nan 8.370 nan 0.000 0.502 173 R N 2.305 122.549 120.500 -0.427 0.000 2.170 173 R HA -0.084 5.373 4.340 1.861 0.000 0.242 173 R C 1.441 177.474 176.300 -0.443 0.000 1.145 173 R CA 1.375 56.934 56.100 -0.902 0.000 0.984 173 R CB 0.034 29.970 30.300 -0.606 0.000 0.869 173 R HN 0.381 nan 8.270 nan 0.000 0.455 174 R N -1.051 119.323 120.500 -0.210 0.000 2.280 174 R HA 0.191 5.647 4.340 1.861 0.000 0.195 174 R C 0.622 176.892 176.300 -0.049 0.000 0.935 174 R CA 0.113 56.148 56.100 -0.109 0.000 1.033 174 R CB 0.345 30.599 30.300 -0.077 0.000 0.964 174 R HN -0.039 nan 8.270 nan 0.000 0.489 175 S N -0.205 115.483 115.700 -0.019 0.000 2.603 175 S HA 0.344 5.931 4.470 1.861 0.000 0.268 175 S C 1.240 175.874 174.600 0.055 0.000 1.317 175 S CA -0.173 58.042 58.200 0.025 0.000 1.012 175 S CB 1.246 64.474 63.200 0.046 0.000 0.926 175 S HN 0.346 nan 8.310 nan 0.000 0.539 176 A N 2.986 125.830 122.820 0.040 0.000 2.168 176 A HA 0.286 5.722 4.320 1.861 0.000 0.215 176 A C 1.911 179.526 177.584 0.050 0.000 1.152 176 A CA 1.199 53.260 52.037 0.040 0.000 0.716 176 A CB -0.741 18.270 19.000 0.017 0.000 0.794 176 A HN 1.030 nan 8.150 nan 0.000 0.465 177 A N -1.879 120.979 122.820 0.063 0.000 2.218 177 A HA 0.234 5.670 4.320 1.861 0.000 0.209 177 A C 0.667 178.293 177.584 0.069 0.000 1.168 177 A CA -0.287 51.778 52.037 0.048 0.000 0.804 177 A CB -0.464 18.563 19.000 0.044 0.000 0.834 177 A HN 0.460 nan 8.150 nan 0.000 0.482 178 Y N 2.157 122.448 120.300 -0.014 0.000 2.745 178 Y HA 0.033 5.699 4.550 1.861 0.000 0.335 178 Y C 0.536 176.420 175.900 -0.027 0.000 1.212 178 Y CA -0.425 57.667 58.100 -0.013 0.000 1.535 178 Y CB 0.088 38.543 38.460 -0.008 0.000 1.220 178 Y HN 0.305 nan 8.280 nan 0.000 0.531 179 N N 6.980 125.427 118.700 -0.422 0.000 2.663 179 N HA 0.046 5.903 4.740 1.861 0.000 0.250 179 N C -0.667 174.637 175.510 -0.344 0.000 1.129 179 N CA -0.119 52.743 53.050 -0.313 0.000 0.995 179 N CB -0.153 38.161 38.487 -0.288 0.000 1.324 179 N HN 0.682 nan 8.380 nan 0.000 0.512 180 R N 1.600 122.007 120.500 -0.155 0.000 2.267 180 R HA 0.290 5.746 4.340 1.861 0.000 0.319 180 R C 0.845 177.112 176.300 -0.055 0.000 1.067 180 R CA 0.631 56.702 56.100 -0.049 0.000 0.936 180 R CB 0.202 30.558 30.300 0.093 0.000 1.006 180 R HN 0.650 nan 8.270 nan 0.000 0.452 181 G N 3.483 112.250 108.800 -0.055 0.000 2.176 181 G HA2 -0.296 4.781 3.960 1.861 0.000 0.252 181 G HA3 -0.296 4.781 3.960 1.861 0.000 0.252 181 G C 0.553 175.423 174.900 -0.051 0.000 1.024 181 G CA 0.450 45.529 45.100 -0.036 0.000 0.755 181 G HN 0.716 nan 8.290 nan 0.000 0.507 182 R N -1.765 118.683 120.500 -0.087 0.000 2.470 182 R HA 0.386 5.842 4.340 1.861 0.000 0.210 182 R C 1.942 178.221 176.300 -0.035 0.000 0.873 182 R CA 0.450 56.516 56.100 -0.056 0.000 1.015 182 R CB 0.572 30.830 30.300 -0.070 0.000 1.348 182 R HN 0.720 nan 8.270 nan 0.000 0.650 183 V N 0.450 120.296 119.914 -0.112 0.000 1.622 183 V HA -0.317 4.919 4.120 1.861 0.000 0.058 183 V C -0.278 175.915 176.094 0.165 0.000 1.153 183 V CA 2.182 64.433 62.300 -0.082 0.000 1.954 183 V CB -1.148 30.514 31.823 -0.269 0.000 1.657 183 V HN 0.366 nan 8.190 nan 0.000 0.864 184 F N -1.802 118.110 119.950 -0.064 0.000 2.773 184 F HA 0.590 6.233 4.527 1.859 0.000 0.314 184 F C 0.339 176.043 175.800 -0.161 0.000 1.160 184 F CA -0.595 57.357 58.000 -0.080 0.000 0.920 184 F CB 1.137 40.178 39.000 0.067 0.000 1.323 184 F HN -0.091 nan 8.300 nan 0.000 0.457 185 I N 0.113 119.894 120.570 -1.314 0.000 3.728 185 I HA 0.099 5.385 4.170 1.861 0.000 0.307 185 I C 1.862 177.632 176.117 -0.578 0.000 1.276 185 I CA 0.725 61.458 61.300 -0.945 0.000 1.285 185 I CB -0.583 36.729 38.000 -1.147 0.000 1.038 185 I HN 0.773 nan 8.210 nan 0.000 0.445 186 H N 2.075 120.821 119.070 -0.540 0.000 2.265 186 H HA -0.144 5.529 4.556 1.862 0.000 0.295 186 H C 2.093 177.367 175.328 -0.090 0.000 1.084 186 H CA 1.881 57.862 56.048 -0.111 0.000 1.261 186 H CB -0.248 29.648 29.762 0.225 0.000 1.360 186 H HN 0.459 nan 8.280 nan 0.000 0.487 187 G N 0.668 109.362 108.800 -0.177 0.000 2.908 187 G HA2 -0.102 4.974 3.960 1.861 0.000 0.218 187 G HA3 -0.102 4.974 3.960 1.861 0.000 0.218 187 G C 0.224 174.988 174.900 -0.227 0.000 1.311 187 G CA 1.818 46.779 45.100 -0.232 0.000 0.787 187 G HN 0.801 nan 8.290 nan 0.000 0.700 188 A N -3.608 119.103 122.820 -0.182 0.000 2.586 188 A HA 0.769 6.206 4.320 1.861 0.000 0.290 188 A C 0.001 177.498 177.584 -0.145 0.000 1.086 188 A CA 0.377 52.324 52.037 -0.150 0.000 0.665 188 A CB 0.685 19.615 19.000 -0.116 0.000 1.279 188 A HN 2.408 nan 8.150 nan 0.000 0.423 189 G N 0.284 109.017 108.800 -0.112 0.000 2.949 189 G HA2 0.165 5.241 3.960 1.861 0.000 0.658 189 G HA3 0.165 5.241 3.960 1.861 0.000 0.658 189 G C 0.204 175.054 174.900 -0.083 0.000 1.194 189 G CA 0.515 45.560 45.100 -0.092 0.000 1.204 189 G HN 1.078 nan 8.290 nan 0.000 0.524 190 E N 1.206 121.371 120.200 -0.058 0.000 2.118 190 E HA -0.166 5.300 4.350 1.861 0.000 0.195 190 E C 2.147 178.726 176.600 -0.035 0.000 0.992 190 E CA 1.715 58.089 56.400 -0.044 0.000 0.804 190 E CB 0.093 29.774 29.700 -0.031 0.000 0.741 190 E HN 0.573 nan 8.360 nan 0.000 0.458 191 K N -0.483 119.899 120.400 -0.030 0.000 2.148 191 K HA -0.027 5.409 4.320 1.861 0.000 0.204 191 K C 2.069 178.659 176.600 -0.018 0.000 1.050 191 K CA 1.569 57.845 56.287 -0.017 0.000 0.942 191 K CB -0.049 32.446 32.500 -0.008 0.000 0.724 191 K HN 0.085 nan 8.250 nan 0.000 0.446 192 T N -0.627 113.899 114.554 -0.045 0.000 2.851 192 T HA -0.104 5.363 4.350 1.861 0.000 0.262 192 T C 1.849 176.492 174.700 -0.095 0.000 1.043 192 T CA 1.625 63.681 62.100 -0.073 0.000 1.140 192 T CB -0.354 68.426 68.868 -0.145 0.000 0.872 192 T HN 0.486 nan 8.240 nan 0.000 0.446 193 T N 1.347 115.836 114.554 -0.108 0.000 2.857 193 T HA -0.118 5.349 4.350 1.861 0.000 0.266 193 T C 2.261 176.969 174.700 0.013 0.000 1.048 193 T CA 1.676 63.723 62.100 -0.088 0.000 1.139 193 T CB -1.053 67.769 68.868 -0.077 0.000 0.874 193 T HN 0.516 nan 8.240 nan 0.000 0.455 194 T N -0.321 114.232 114.554 -0.001 0.000 3.055 194 T HA 0.377 5.843 4.350 1.861 0.000 0.265 194 T C 2.191 176.883 174.700 -0.013 0.000 1.111 194 T CA 0.662 62.760 62.100 -0.003 0.000 1.118 194 T CB -0.536 68.328 68.868 -0.007 0.000 0.909 194 T HN 0.491 nan 8.240 nan 0.000 0.501 195 A N 0.328 123.160 122.820 0.019 0.000 1.897 195 A HA 0.126 5.562 4.320 1.861 0.000 0.215 195 A C 2.072 179.667 177.584 0.018 0.000 1.181 195 A CA 0.805 52.857 52.037 0.025 0.000 0.620 195 A CB -1.033 18.004 19.000 0.061 0.000 0.821 195 A HN 0.480 nan 8.150 nan 0.000 0.443 196 Y N 0.488 120.689 120.300 -0.166 0.000 2.114 196 Y HA -0.220 5.447 4.550 1.861 0.000 0.284 196 Y C 2.483 178.052 175.900 -0.552 0.000 1.143 196 Y CA 1.884 59.840 58.100 -0.240 0.000 1.135 196 Y CB -0.342 38.059 38.460 -0.100 0.000 0.980 196 Y HN 0.398 nan 8.280 nan 0.000 0.499 197 K N 0.555 120.620 120.400 -0.559 0.000 2.032 197 K HA -0.244 5.192 4.320 1.861 0.000 0.209 197 K C 2.137 178.546 176.600 -0.319 0.000 1.048 197 K CA 1.852 57.655 56.287 -0.807 0.000 0.927 197 K CB -0.225 32.101 32.500 -0.289 0.000 0.712 197 K HN 0.241 nan 8.250 nan 0.000 0.441 198 R N 0.295 120.687 120.500 -0.181 0.000 2.096 198 R HA -0.203 5.253 4.340 1.861 0.000 0.240 198 R C 2.610 178.822 176.300 -0.146 0.000 1.139 198 R CA 1.966 57.995 56.100 -0.118 0.000 0.952 198 R CB -0.414 29.834 30.300 -0.087 0.000 0.854 198 R HN 0.315 nan 8.270 nan 0.000 0.436 199 Q N 0.475 120.163 119.800 -0.187 0.000 2.050 199 Q HA -0.177 5.279 4.340 1.861 0.000 0.202 199 Q C 1.736 177.609 176.000 -0.212 0.000 0.980 199 Q CA 1.663 57.337 55.803 -0.216 0.000 0.840 199 Q CB -0.408 28.164 28.738 -0.277 0.000 0.898 199 Q HN 0.310 nan 8.270 nan 0.000 0.424 200 F N 0.854 120.588 119.950 -0.360 0.000 2.046 200 F HA -0.263 5.379 4.527 1.858 0.000 0.297 200 F C 2.037 177.724 175.800 -0.188 0.000 1.123 200 F CA 2.216 60.063 58.000 -0.255 0.000 1.199 200 F CB -0.402 38.428 39.000 -0.282 0.000 0.972 200 F HN 0.173 nan 8.300 nan 0.000 0.474 201 Q N -0.046 119.685 119.800 -0.115 0.000 2.226 201 Q HA -0.164 5.292 4.340 1.861 0.000 0.204 201 Q C 2.367 178.242 176.000 -0.209 0.000 0.975 201 Q CA 1.198 56.901 55.803 -0.166 0.000 0.866 201 Q CB -0.444 28.287 28.738 -0.011 0.000 0.915 201 Q HN 0.591 nan 8.270 nan 0.000 0.440 202 A N 1.373 124.073 122.820 -0.199 0.000 1.872 202 A HA -0.192 5.244 4.320 1.861 0.000 0.214 202 A C 1.588 179.035 177.584 -0.228 0.000 1.187 202 A CA 1.547 53.479 52.037 -0.176 0.000 0.614 202 A CB -0.323 18.584 19.000 -0.154 0.000 0.826 202 A HN 0.200 nan 8.150 nan 0.000 0.442 203 D N -0.297 119.882 120.400 -0.369 0.000 2.104 203 D HA -0.145 5.611 4.640 1.861 0.000 0.194 203 D C 1.742 177.887 176.300 -0.259 0.000 0.994 203 D CA 1.325 54.989 54.000 -0.560 0.000 0.830 203 D CB -0.438 39.754 40.800 -1.014 0.000 0.959 203 D HN 0.315 nan 8.370 nan 0.000 0.452 204 L N 0.213 121.203 121.223 -0.389 0.000 2.376 204 L HA 0.099 5.555 4.340 1.861 0.000 0.219 204 L C 1.877 178.682 176.870 -0.108 0.000 1.133 204 L CA 0.958 55.606 54.840 -0.320 0.000 0.816 204 L CB -0.533 41.054 42.059 -0.787 0.000 0.933 204 L HN -0.049 nan 8.230 nan 0.000 0.449 205 A N -1.023 121.727 122.820 -0.117 0.000 1.874 205 A HA -0.113 5.324 4.320 1.861 0.000 0.214 205 A C 2.190 179.786 177.584 0.019 0.000 1.189 205 A CA 1.156 53.166 52.037 -0.046 0.000 0.615 205 A CB -0.493 18.469 19.000 -0.063 0.000 0.830 205 A HN 0.384 nan 8.150 nan 0.000 0.443 206 E N -0.512 119.707 120.200 0.032 0.000 2.058 206 E HA -0.192 5.274 4.350 1.861 0.000 0.194 206 E C 1.624 178.305 176.600 0.134 0.000 0.997 206 E CA 1.517 57.961 56.400 0.074 0.000 0.801 206 E CB -0.500 29.247 29.700 0.079 0.000 0.746 206 E HN 0.575 nan 8.360 nan 0.000 0.450 207 F N 0.439 120.437 119.950 0.081 0.000 2.091 207 F HA -0.223 5.407 4.527 1.837 0.000 0.299 207 F C 1.896 177.645 175.800 -0.085 0.000 1.103 207 F CA 1.562 59.571 58.000 0.015 0.000 1.228 207 F CB -0.287 38.714 39.000 0.002 0.000 0.984 207 F HN 0.028 nan 8.300 nan 0.000 0.477 208 L N -0.210 121.017 121.223 0.007 0.000 2.027 208 L HA -0.189 5.267 4.340 1.861 0.000 0.206 208 L C 2.761 179.646 176.870 0.025 0.000 1.074 208 L CA 1.414 56.237 54.840 -0.028 0.000 0.745 208 L CB -0.631 41.493 42.059 0.107 0.000 0.898 208 L HN 0.048 nan 8.230 nan 0.000 0.433 209 R N -0.310 120.199 120.500 0.014 0.000 2.096 209 R HA -0.239 5.217 4.340 1.861 0.000 0.240 209 R C 2.362 178.628 176.300 -0.057 0.000 1.139 209 R CA 1.697 57.794 56.100 -0.005 0.000 0.952 209 R CB -0.516 29.782 30.300 -0.003 0.000 0.854 209 R HN 0.409 nan 8.270 nan 0.000 0.436 210 A N 1.101 123.858 122.820 -0.106 0.000 1.865 210 A HA -0.198 5.238 4.320 1.861 0.000 0.217 210 A C 2.078 179.535 177.584 -0.212 0.000 1.191 210 A CA 1.408 53.358 52.037 -0.146 0.000 0.623 210 A CB -0.405 18.500 19.000 -0.159 0.000 0.826 210 A HN 0.164 nan 8.150 nan 0.000 0.444 211 R N -0.432 119.834 120.500 -0.391 0.000 2.073 211 R HA -0.068 5.388 4.340 1.861 0.000 0.234 211 R C 2.461 178.782 176.300 0.035 0.000 1.134 211 R CA 1.456 57.309 56.100 -0.411 0.000 0.952 211 R CB -1.412 28.409 30.300 -0.798 0.000 0.850 211 R HN 0.541 nan 8.270 nan 0.000 0.433 212 A N 1.415 124.283 122.820 0.079 0.000 1.908 212 A HA -0.128 5.309 4.320 1.861 0.000 0.218 212 A C 2.362 179.754 177.584 -0.319 0.000 1.181 212 A CA 2.052 53.940 52.037 -0.248 0.000 0.627 212 A CB -0.615 18.246 19.000 -0.232 0.000 0.818 212 A HN 0.368 nan 8.150 nan 0.000 0.445 213 A N -0.744 121.983 122.820 -0.155 0.000 2.067 213 A HA -0.076 5.360 4.320 1.861 0.000 0.219 213 A C 1.810 179.333 177.584 -0.101 0.000 1.158 213 A CA 1.552 53.513 52.037 -0.126 0.000 0.661 213 A CB -0.314 18.647 19.000 -0.065 0.000 0.801 213 A HN 0.673 nan 8.150 nan 0.000 0.452 214 E N -0.305 119.878 120.200 -0.028 0.000 2.389 214 E HA 0.112 5.579 4.350 1.861 0.000 0.199 214 E C 0.198 176.801 176.600 0.005 0.000 0.978 214 E CA 0.124 56.572 56.400 0.079 0.000 0.912 214 E CB 0.254 30.147 29.700 0.321 0.000 0.907 214 E HN 0.494 nan 8.360 nan 0.000 0.494 215 V N 1.590 121.486 119.914 -0.031 0.000 2.843 215 V HA 0.049 5.285 4.120 1.861 0.000 0.305 215 V C 0.515 176.440 176.094 -0.281 0.000 1.065 215 V CA -0.630 61.569 62.300 -0.169 0.000 1.116 215 V CB 0.477 32.218 31.823 -0.138 0.000 0.968 215 V HN -0.006 nan 8.190 nan 0.000 0.487 216 K N 2.456 122.741 120.400 -0.191 0.000 2.219 216 K HA 0.216 5.652 4.320 1.861 0.000 0.258 216 K C 1.186 177.764 176.600 -0.036 0.000 1.008 216 K CA -0.363 55.856 56.287 -0.113 0.000 0.928 216 K CB 0.764 33.218 32.500 -0.077 0.000 0.983 216 K HN 0.549 nan 8.250 nan 0.000 0.484 217 R N 0.688 121.223 120.500 0.059 0.000 2.112 217 R HA -0.164 5.292 4.340 1.861 0.000 0.242 217 R C 1.644 178.046 176.300 0.169 0.000 1.137 217 R CA 2.193 58.423 56.100 0.216 0.000 0.944 217 R CB -0.556 29.832 30.300 0.147 0.000 0.857 217 R HN 0.841 nan 8.270 nan 0.000 0.435 218 G N -0.940 107.889 108.800 0.048 0.000 3.678 218 G HA2 0.347 5.424 3.960 1.861 0.000 0.287 218 G HA3 0.347 5.424 3.960 1.861 0.000 0.287 218 G C -0.043 174.820 174.900 -0.061 0.000 1.280 218 G CA 0.090 45.093 45.100 -0.161 0.000 1.118 218 G HN 0.370 nan 8.290 nan 0.000 0.563 219 G N -1.137 107.699 108.800 0.061 0.000 2.552 219 G HA2 0.775 5.851 3.960 1.861 0.000 0.324 219 G HA3 0.775 5.851 3.960 1.861 0.000 0.324 219 G C -0.689 174.335 174.900 0.207 0.000 1.217 219 G CA -0.057 45.113 45.100 0.116 0.000 0.989 219 G HN 0.619 nan 8.290 nan 0.000 0.490 220 A N -0.204 122.762 122.820 0.243 0.000 2.532 220 A HA 0.864 6.300 4.320 1.861 0.000 0.290 220 A C -0.853 176.775 177.584 0.073 0.000 1.143 220 A CA -0.699 51.495 52.037 0.261 0.000 0.728 220 A CB 1.885 21.089 19.000 0.341 0.000 1.317 220 A HN 0.668 nan 8.150 nan 0.000 0.414 221 M N 1.051 120.660 119.600 0.014 0.000 2.267 221 M HA 0.451 6.047 4.480 1.861 0.000 0.289 221 M C -2.118 174.138 176.300 -0.074 0.000 1.043 221 M CA -0.337 54.852 55.300 -0.185 0.000 0.928 221 M CB 1.817 34.263 32.600 -0.257 0.000 1.613 221 M HN 0.723 nan 8.290 nan 0.000 0.450 222 F N 5.908 125.675 119.950 -0.304 0.000 2.388 222 F HA 0.615 6.225 4.527 1.805 0.000 0.358 222 F C -1.656 174.006 175.800 -0.230 0.000 1.122 222 F CA -0.463 57.459 58.000 -0.131 0.000 1.056 222 F CB 0.635 39.684 39.000 0.082 0.000 1.155 222 F HN 0.392 nan 8.300 nan 0.000 0.461 223 L N 7.382 128.223 121.223 -0.636 0.000 2.341 223 L HA 0.708 6.164 4.340 1.861 0.000 0.278 223 L C -1.034 175.411 176.870 -0.709 0.000 1.005 223 L CA -1.196 53.336 54.840 -0.513 0.000 0.818 223 L CB 1.882 43.832 42.059 -0.181 0.000 1.259 223 L HN 0.409 nan 8.230 nan 0.000 0.418 224 V N 3.873 123.415 119.914 -0.620 0.000 2.462 224 V HA 0.570 5.806 4.120 1.861 0.000 0.288 224 V C -0.399 175.293 176.094 -0.671 0.000 1.020 224 V CA -0.385 61.531 62.300 -0.641 0.000 0.857 224 V CB 1.255 32.694 31.823 -0.640 0.000 1.013 224 V HN 1.011 nan 8.190 nan 0.000 0.431 225 C N 5.600 124.630 119.300 -0.450 0.000 2.771 225 C HA 0.909 6.485 4.460 1.861 0.000 0.333 225 C C -0.094 174.760 174.990 -0.227 0.000 1.267 225 C CA -1.185 57.633 59.018 -0.334 0.000 1.721 225 C CB 0.899 28.606 27.740 -0.054 0.000 2.222 225 C HN 1.247 nan 8.230 nan 0.000 0.485 226 L N 1.314 122.434 121.223 -0.171 0.000 2.397 226 L HA 0.867 6.324 4.340 1.861 0.000 0.271 226 L C 0.247 177.146 176.870 0.047 0.000 1.148 226 L CA 0.696 55.553 54.840 0.027 0.000 0.825 226 L CB -0.340 41.771 42.059 0.086 0.000 1.117 226 L HN 1.179 nan 8.230 nan 0.000 0.456 227 G N 2.264 111.117 108.800 0.088 0.000 3.021 227 G HA2 0.857 5.933 3.960 1.861 0.000 0.290 227 G HA3 0.857 5.933 3.960 1.861 0.000 0.290 227 G C -1.286 173.620 174.900 0.011 0.000 1.291 227 G CA -0.865 44.232 45.100 -0.006 0.000 0.834 227 G HN 0.992 nan 8.290 nan 0.000 0.564 228 R N -2.714 117.715 120.500 -0.117 0.000 2.781 228 R HA 0.682 6.138 4.340 1.861 0.000 0.269 228 R C 0.228 176.295 176.300 -0.388 0.000 1.025 228 R CA -0.110 55.857 56.100 -0.221 0.000 0.914 228 R CB 1.227 31.404 30.300 -0.206 0.000 1.236 228 R HN 0.550 nan 8.270 nan 0.000 0.465 229 T N -3.304 110.929 114.554 -0.536 0.000 2.969 229 T HA 0.083 5.550 4.350 1.861 0.000 0.250 229 T C 0.890 175.418 174.700 -0.286 0.000 1.021 229 T CA 0.191 61.978 62.100 -0.521 0.000 1.003 229 T CB 0.141 68.549 68.868 -0.767 0.000 1.040 229 T HN 0.493 nan 8.240 nan 0.000 0.492 230 S N 1.308 116.868 115.700 -0.234 0.000 2.573 230 S HA 0.050 5.637 4.470 1.861 0.000 0.297 230 S C 1.458 175.989 174.600 -0.116 0.000 1.280 230 S CA -0.285 57.828 58.200 -0.145 0.000 1.061 230 S CB 0.353 63.484 63.200 -0.115 0.000 0.812 230 S HN 0.267 nan 8.310 nan 0.000 0.500 231 V N 2.989 122.854 119.914 -0.081 0.000 2.591 231 V HA 0.043 5.279 4.120 1.861 0.000 0.249 231 V C 1.157 177.227 176.094 -0.041 0.000 1.053 231 V CA 1.215 63.482 62.300 -0.055 0.000 1.068 231 V CB -0.563 31.236 31.823 -0.040 0.000 0.689 231 V HN 0.813 nan 8.190 nan 0.000 0.462 232 D N 1.182 121.555 120.400 -0.045 0.000 2.317 232 D HA 0.199 5.956 4.640 1.861 0.000 0.234 232 D C -1.593 174.681 176.300 -0.042 0.000 1.112 232 D CA -2.387 51.592 54.000 -0.034 0.000 0.840 232 D CB 2.069 42.847 40.800 -0.036 0.000 1.078 232 D HN 0.078 nan 8.370 nan 0.000 0.486 233 P HA -0.160 nan 4.420 nan 0.000 0.223 233 P C 1.247 178.507 177.300 -0.068 0.000 1.140 233 P CA 0.841 63.931 63.100 -0.017 0.000 0.783 233 P CB 0.245 32.011 31.700 0.111 0.000 0.759 234 T N -1.274 113.242 114.554 -0.065 0.000 2.951 234 T HA -0.098 5.368 4.350 1.861 0.000 0.268 234 T C 0.449 175.147 174.700 -0.003 0.000 1.073 234 T CA 0.731 62.781 62.100 -0.083 0.000 1.134 234 T CB -0.657 68.156 68.868 -0.092 0.000 0.884 234 T HN 0.008 nan 8.240 nan 0.000 0.479 235 D N 1.185 121.597 120.400 0.020 0.000 2.473 235 D HA 0.182 5.938 4.640 1.861 0.000 0.226 235 D C 0.393 176.708 176.300 0.026 0.000 1.089 235 D CA -0.318 53.754 54.000 0.119 0.000 0.883 235 D CB 0.700 41.526 40.800 0.043 0.000 1.029 235 D HN 0.051 nan 8.370 nan 0.000 0.517 236 Q N 2.845 122.677 119.800 0.052 0.000 2.239 236 Q HA 0.212 5.668 4.340 1.861 0.000 0.219 236 Q C 1.320 177.240 176.000 -0.133 0.000 0.901 236 Q CA 0.056 55.823 55.803 -0.059 0.000 0.949 236 Q CB 0.278 29.071 28.738 0.093 0.000 1.038 236 Q HN 0.807 nan 8.270 nan 0.000 0.458 237 G N 1.076 109.776 108.800 -0.166 0.000 2.698 237 G HA2 -0.453 4.623 3.960 1.861 0.000 0.346 237 G HA3 -0.453 4.623 3.960 1.861 0.000 0.346 237 G C 1.038 175.737 174.900 -0.334 0.000 1.287 237 G CA 0.600 45.583 45.100 -0.196 0.000 0.990 237 G HN 0.482 nan 8.290 nan 0.000 0.545 238 G N 0.015 108.538 108.800 -0.461 0.000 2.514 238 G HA2 0.125 5.201 3.960 1.861 0.000 0.217 238 G HA3 0.125 5.201 3.960 1.861 0.000 0.217 238 G C 2.248 176.601 174.900 -0.912 0.000 1.198 238 G CA 3.300 47.685 45.100 -1.190 0.000 0.780 238 G HN 1.873 nan 8.290 nan 0.000 0.565 239 A N 0.712 123.389 122.820 -0.238 0.000 2.032 239 A HA 0.093 5.529 4.320 1.861 0.000 0.221 239 A C 2.639 180.220 177.584 -0.006 0.000 1.165 239 A CA 2.195 54.306 52.037 0.124 0.000 0.645 239 A CB -0.957 18.252 19.000 0.348 0.000 0.807 239 A HN 0.613 nan 8.150 nan 0.000 0.453 240 G N -0.550 108.153 108.800 -0.163 0.000 2.404 240 G HA2 -0.058 5.018 3.960 1.861 0.000 0.215 240 G HA3 -0.058 5.018 3.960 1.861 0.000 0.215 240 G C 1.298 175.943 174.900 -0.424 0.000 1.174 240 G CA 1.056 45.882 45.100 -0.457 0.000 0.780 240 G HN 0.409 nan 8.290 nan 0.000 0.537 241 L N 0.207 121.208 121.223 -0.370 0.000 2.492 241 L HA 0.296 5.752 4.340 1.861 0.000 0.223 241 L C 2.325 179.151 176.870 -0.074 0.000 1.132 241 L CA 0.315 55.051 54.840 -0.175 0.000 0.850 241 L CB 0.089 42.049 42.059 -0.164 0.000 0.966 241 L HN 0.150 nan 8.230 nan 0.000 0.454 242 L N -1.951 119.119 121.223 -0.255 0.000 2.202 242 L HA -0.010 5.447 4.340 1.861 0.000 0.205 242 L C 1.553 178.115 176.870 -0.512 0.000 1.083 242 L CA 1.486 56.043 54.840 -0.471 0.000 0.790 242 L CB 0.011 41.691 42.059 -0.632 0.000 0.942 242 L HN 0.236 nan 8.230 nan 0.000 0.452 243 F N -1.321 118.516 119.950 -0.189 0.000 2.720 243 F HA 0.292 5.934 4.527 1.858 0.000 0.301 243 F C 1.956 177.862 175.800 0.177 0.000 1.103 243 F CA 0.450 58.327 58.000 -0.206 0.000 1.291 243 F CB 0.191 38.697 39.000 -0.824 0.000 1.086 243 F HN 0.016 nan 8.300 nan 0.000 0.592 244 G N -0.721 108.282 108.800 0.338 0.000 3.324 244 G HA2 0.191 5.268 3.960 1.861 0.000 0.251 244 G HA3 0.191 5.268 3.960 1.861 0.000 0.251 244 G C 0.859 175.923 174.900 0.273 0.000 1.072 244 G CA 0.658 46.017 45.100 0.431 0.000 0.787 244 G HN 0.274 nan 8.290 nan 0.000 0.537 245 T N -1.559 113.086 114.554 0.152 0.000 3.422 245 T HA 0.121 5.587 4.350 1.861 0.000 0.192 245 T C 1.755 176.393 174.700 -0.103 0.000 0.857 245 T CA 0.181 62.222 62.100 -0.098 0.000 1.400 245 T CB -0.180 68.455 68.868 -0.388 0.000 1.864 245 T HN 0.040 nan 8.240 nan 0.000 0.415 246 H N 0.190 119.295 119.070 0.058 0.000 2.462 246 H HA 0.191 5.863 4.556 1.860 0.000 0.292 246 H C 1.973 177.390 175.328 0.149 0.000 1.049 246 H CA 0.762 56.810 56.048 -0.000 0.000 1.334 246 H CB -0.426 29.219 29.762 -0.195 0.000 1.404 246 H HN 0.321 nan 8.280 nan 0.000 0.544 247 F N 2.684 122.778 119.950 0.241 0.000 2.146 247 F HA -0.167 5.478 4.527 1.863 0.000 0.298 247 F C 2.643 178.629 175.800 0.311 0.000 1.096 247 F CA 1.595 59.749 58.000 0.256 0.000 1.275 247 F CB -0.035 39.151 39.000 0.310 0.000 1.008 247 F HN 0.170 nan 8.300 nan 0.000 0.480 248 Q N -0.876 119.054 119.800 0.216 0.000 2.331 248 Q HA -0.097 5.360 4.340 1.861 0.000 0.203 248 Q C 1.269 177.334 176.000 0.108 0.000 0.944 248 Q CA 1.304 57.182 55.803 0.124 0.000 0.892 248 Q CB -0.468 28.366 28.738 0.161 0.000 0.983 248 Q HN 0.252 nan 8.270 nan 0.000 0.482 249 D N 1.802 122.255 120.400 0.090 0.000 2.144 249 D HA -0.080 5.677 4.640 1.861 0.000 0.199 249 D C 1.903 178.224 176.300 0.035 0.000 0.984 249 D CA 1.571 55.607 54.000 0.060 0.000 0.834 249 D CB -0.153 40.681 40.800 0.058 0.000 0.955 249 D HN 0.451 nan 8.370 nan 0.000 0.465 250 A N -0.137 122.682 122.820 -0.003 0.000 1.898 250 A HA -0.139 5.297 4.320 1.861 0.000 0.216 250 A C 2.093 179.581 177.584 -0.160 0.000 1.181 250 A CA 0.934 52.909 52.037 -0.102 0.000 0.620 250 A CB -1.255 17.639 19.000 -0.178 0.000 0.819 250 A HN 0.303 nan 8.150 nan 0.000 0.442 251 W N -0.125 121.012 121.300 -0.271 0.000 2.364 251 W HA -0.153 5.623 4.660 1.860 0.000 0.281 251 W C 1.601 178.043 176.519 -0.128 0.000 1.219 251 W CA 1.493 58.692 57.345 -0.245 0.000 1.220 251 W CB -0.039 29.239 29.460 -0.303 0.000 1.127 251 W HN 0.417 nan 8.180 nan 0.000 0.556 252 D N -1.133 119.342 120.400 0.125 0.000 2.333 252 D HA -0.099 5.657 4.640 1.861 0.000 0.208 252 D C 1.278 177.601 176.300 0.039 0.000 0.984 252 D CA 0.948 54.998 54.000 0.083 0.000 0.873 252 D CB 0.009 40.847 40.800 0.062 0.000 0.935 252 D HN -0.069 nan 8.370 nan 0.000 0.521 253 D N -0.708 119.695 120.400 0.006 0.000 2.346 253 D HA 0.051 5.808 4.640 1.861 0.000 0.206 253 D C 1.254 177.532 176.300 -0.038 0.000 1.001 253 D CA 0.190 54.180 54.000 -0.016 0.000 0.871 253 D CB 0.376 41.161 40.800 -0.025 0.000 0.943 253 D HN 0.174 nan 8.370 nan 0.000 0.518 254 L N -0.042 121.144 121.223 -0.062 0.000 2.592 254 L HA 0.102 5.559 4.340 1.861 0.000 0.227 254 L C 1.701 178.561 176.870 -0.016 0.000 1.127 254 L CA 0.424 55.215 54.840 -0.082 0.000 0.884 254 L CB 0.645 42.583 42.059 -0.201 0.000 1.065 254 L HN -0.104 nan 8.230 nan 0.000 0.457 255 V N -1.617 118.313 119.914 0.027 0.000 3.570 255 V HA 0.108 5.345 4.120 1.861 0.000 0.257 255 V C 2.136 178.249 176.094 0.032 0.000 1.272 255 V CA 0.266 62.596 62.300 0.050 0.000 1.079 255 V CB 0.270 32.147 31.823 0.090 0.000 0.829 255 V HN 0.348 nan 8.190 nan 0.000 0.454 256 R N 0.117 120.630 120.500 0.022 0.000 2.313 256 R HA 0.162 5.618 4.340 1.861 0.000 0.199 256 R C 1.114 177.417 176.300 0.005 0.000 0.958 256 R CA 0.418 56.526 56.100 0.015 0.000 1.047 256 R CB 0.207 30.515 30.300 0.014 0.000 0.955 256 R HN 0.628 nan 8.270 nan 0.000 0.481 257 E N -2.161 118.039 120.200 0.000 0.000 3.078 257 E HA 0.383 5.849 4.350 1.861 0.000 0.233 257 E C 0.185 176.784 176.600 -0.001 0.000 0.746 257 E CA -0.519 55.877 56.400 -0.007 0.000 1.490 257 E CB 0.715 30.403 29.700 -0.021 0.000 1.807 257 E HN 0.227 nan 8.360 nan 0.000 0.463 258 G N -0.872 107.924 108.800 -0.007 0.000 3.039 258 G HA2 0.382 5.459 3.960 1.861 0.000 0.159 258 G HA3 0.382 5.459 3.960 1.861 0.000 0.159 258 G C 0.223 175.117 174.900 -0.010 0.000 1.284 258 G CA -0.267 44.832 45.100 -0.002 0.000 0.996 258 G HN 0.573 nan 8.290 nan 0.000 0.592 259 L N -3.090 118.127 121.223 -0.010 0.000 4.733 259 L HA -0.207 5.250 4.340 1.861 0.000 0.388 259 L C -0.153 176.708 176.870 -0.016 0.000 0.773 259 L CA 0.783 55.611 54.840 -0.021 0.000 2.353 259 L CB -1.682 40.352 42.059 -0.041 0.000 1.139 259 L HN 0.319 nan 8.230 nan 0.000 0.635 260 V N -1.049 118.865 119.914 0.001 0.000 2.686 260 V HA 0.816 6.053 4.120 1.861 0.000 0.306 260 V C 0.370 176.505 176.094 0.068 0.000 1.065 260 V CA -0.221 62.104 62.300 0.041 0.000 0.894 260 V CB 1.661 33.513 31.823 0.048 0.000 1.004 260 V HN 0.244 nan 8.190 nan 0.000 0.424 261 A N 2.970 125.841 122.820 0.085 0.000 2.272 261 A HA 0.822 6.258 4.320 1.861 0.000 0.275 261 A C 1.391 179.040 177.584 0.108 0.000 1.096 261 A CA 0.414 52.501 52.037 0.082 0.000 0.822 261 A CB 0.685 19.728 19.000 0.072 0.000 1.088 261 A HN 1.398 nan 8.150 nan 0.000 0.495 262 A N -0.575 122.298 122.820 0.089 0.000 1.874 262 A HA 0.023 5.459 4.320 1.861 0.000 0.214 262 A C 1.450 179.098 177.584 0.106 0.000 1.189 262 A CA 1.276 53.367 52.037 0.091 0.000 0.615 262 A CB -0.406 18.635 19.000 0.069 0.000 0.830 262 A HN 0.740 nan 8.150 nan 0.000 0.443 263 E N -0.185 120.082 120.200 0.112 0.000 2.516 263 E HA -0.085 5.382 4.350 1.861 0.000 0.199 263 E C 1.340 178.044 176.600 0.174 0.000 1.069 263 E CA 0.693 57.180 56.400 0.145 0.000 0.876 263 E CB 0.072 29.844 29.700 0.120 0.000 0.843 263 E HN 0.516 nan 8.360 nan 0.000 0.530 264 K N 1.627 122.128 120.400 0.167 0.000 2.099 264 K HA -0.026 5.411 4.320 1.861 0.000 0.203 264 K C 2.100 178.849 176.600 0.247 0.000 1.047 264 K CA 0.767 57.189 56.287 0.225 0.000 0.963 264 K CB 0.039 32.660 32.500 0.201 0.000 0.759 264 K HN 0.052 nan 8.250 nan 0.000 0.451 265 R N 0.075 120.660 120.500 0.142 0.000 2.148 265 R HA -0.057 5.399 4.340 1.861 0.000 0.223 265 R C 0.547 176.749 176.300 -0.163 0.000 1.088 265 R CA 1.757 57.775 56.100 -0.138 0.000 0.985 265 R CB -0.302 29.992 30.300 -0.010 0.000 0.880 265 R HN 0.046 nan 8.270 nan 0.000 0.451 266 D N 0.756 121.138 120.400 -0.029 0.000 2.224 266 D HA -0.045 5.712 4.640 1.861 0.000 0.205 266 D C 1.773 177.980 176.300 -0.156 0.000 0.965 266 D CA 1.519 55.462 54.000 -0.095 0.000 0.852 266 D CB -0.250 40.589 40.800 0.065 0.000 0.947 266 D HN 0.547 nan 8.370 nan 0.000 0.494 267 G N -0.793 108.054 108.800 0.079 0.000 2.813 267 G HA2 -0.048 5.029 3.960 1.861 0.000 0.209 267 G HA3 -0.048 5.029 3.960 1.861 0.000 0.209 267 G C 0.087 174.976 174.900 -0.019 0.000 1.150 267 G CA -0.349 44.843 45.100 0.153 0.000 0.785 267 G HN 0.131 nan 8.290 nan 0.000 0.535 268 F N 1.990 121.745 119.950 -0.326 0.000 2.410 268 F HA 0.537 6.181 4.527 1.861 0.000 0.349 268 F C -0.720 174.865 175.800 -0.358 0.000 1.117 268 F CA -1.370 56.302 58.000 -0.547 0.000 1.104 268 F CB 1.105 39.674 39.000 -0.718 0.000 1.122 268 F HN -0.160 nan 8.300 nan 0.000 0.483 269 N N 7.354 125.590 118.700 -0.773 0.000 2.519 269 N HA 0.250 6.106 4.740 1.861 0.000 0.286 269 N C -0.887 174.358 175.510 -0.441 0.000 1.079 269 N CA -0.451 52.345 53.050 -0.423 0.000 0.878 269 N CB 2.088 40.465 38.487 -0.184 0.000 1.375 269 N HN 0.424 nan 8.380 nan 0.000 0.514 270 I N 3.470 123.911 120.570 -0.216 0.000 2.742 270 I HA 0.004 5.291 4.170 1.861 0.000 0.287 270 I C -1.516 174.610 176.117 0.015 0.000 1.186 270 I CA -0.652 60.559 61.300 -0.149 0.000 1.417 270 I CB 0.005 37.826 38.000 -0.298 0.000 1.377 270 I HN 0.217 nan 8.210 nan 0.000 0.556 271 P HA 0.226 nan 4.420 nan 0.000 0.212 271 P C -0.522 176.779 177.300 0.002 0.000 1.816 271 P CA -0.037 63.054 63.100 -0.015 0.000 0.944 271 P CB 0.368 32.074 31.700 0.009 0.000 1.896 272 V N 2.265 122.220 119.914 0.067 0.000 2.588 272 V HA 0.418 5.654 4.120 1.861 0.000 0.304 272 V C -1.123 175.186 176.094 0.357 0.000 1.042 272 V CA -0.806 61.463 62.300 -0.052 0.000 0.877 272 V CB 2.427 33.915 31.823 -0.560 0.000 0.996 272 V HN 0.201 nan 8.190 nan 0.000 0.425 273 Y N 3.661 124.038 120.300 0.129 0.000 2.406 273 Y HA 0.754 6.419 4.550 1.858 0.000 0.340 273 Y C -0.122 175.780 175.900 0.004 0.000 0.975 273 Y CA -0.718 57.464 58.100 0.137 0.000 1.056 273 Y CB 1.914 40.450 38.460 0.126 0.000 1.210 273 Y HN 0.688 nan 8.280 nan 0.000 0.448 274 A N 9.008 131.503 122.820 -0.542 0.000 2.273 274 A HA 0.601 6.037 4.320 1.861 0.000 0.320 274 A C -2.860 174.260 177.584 -0.774 0.000 1.358 274 A CA -1.797 49.987 52.037 -0.421 0.000 0.910 274 A CB -0.042 18.869 19.000 -0.148 0.000 1.159 274 A HN 0.494 nan 8.150 nan 0.000 0.526 275 P HA 0.260 nan 4.420 nan 0.000 0.276 275 P C 0.112 177.277 177.300 -0.224 0.000 1.252 275 P CA -0.101 62.706 63.100 -0.487 0.000 0.802 275 P CB 1.223 32.667 31.700 -0.426 0.000 1.035 276 S N 0.220 115.853 115.700 -0.111 0.000 2.713 276 S HA 0.295 5.882 4.470 1.861 0.000 0.283 276 S C 1.562 176.181 174.600 0.031 0.000 1.161 276 S CA -0.835 57.323 58.200 -0.069 0.000 0.999 276 S CB 0.192 63.353 63.200 -0.065 0.000 1.039 276 S HN 0.345 nan 8.310 nan 0.000 0.548 277 L N 0.578 121.809 121.223 0.012 0.000 2.043 277 L HA -0.235 5.222 4.340 1.861 0.000 0.212 277 L C 3.108 180.057 176.870 0.132 0.000 1.075 277 L CA 2.187 57.067 54.840 0.067 0.000 0.752 277 L CB -0.602 41.476 42.059 0.032 0.000 0.891 277 L HN 0.929 nan 8.230 nan 0.000 0.432 278 Q N 0.066 119.920 119.800 0.090 0.000 2.002 278 Q HA -0.267 5.189 4.340 1.861 0.000 0.204 278 Q C 1.795 177.883 176.000 0.148 0.000 0.988 278 Q CA 2.301 58.164 55.803 0.100 0.000 0.843 278 Q CB -0.048 28.728 28.738 0.063 0.000 0.908 278 Q HN 0.441 nan 8.270 nan 0.000 0.420 279 D N -0.289 120.211 120.400 0.167 0.000 2.133 279 D HA -0.204 5.552 4.640 1.861 0.000 0.192 279 D C 1.658 178.159 176.300 0.334 0.000 1.001 279 D CA 1.265 55.408 54.000 0.239 0.000 0.844 279 D CB -0.429 40.520 40.800 0.249 0.000 0.944 279 D HN 0.265 nan 8.370 nan 0.000 0.447 280 F N 1.428 121.508 119.950 0.217 0.000 2.022 280 F HA -0.186 5.451 4.527 1.849 0.000 0.293 280 F C 2.513 178.398 175.800 0.142 0.000 1.142 280 F CA 1.673 59.812 58.000 0.232 0.000 1.177 280 F CB -0.169 38.923 39.000 0.152 0.000 0.982 280 F HN -0.226 nan 8.300 nan 0.000 0.473 281 K N 0.619 121.245 120.400 0.377 0.000 2.089 281 K HA -0.267 5.170 4.320 1.861 0.000 0.210 281 K C 1.870 178.549 176.600 0.132 0.000 1.048 281 K CA 2.191 58.619 56.287 0.234 0.000 0.926 281 K CB -0.424 32.185 32.500 0.182 0.000 0.714 281 K HN 0.411 nan 8.250 nan 0.000 0.448 282 E N -0.387 119.881 120.200 0.113 0.000 2.065 282 E HA -0.215 5.251 4.350 1.861 0.000 0.201 282 E C 1.894 178.520 176.600 0.044 0.000 1.016 282 E CA 1.974 58.418 56.400 0.073 0.000 0.818 282 E CB -0.108 29.636 29.700 0.073 0.000 0.749 282 E HN 0.166 nan 8.360 nan 0.000 0.453 283 V N 0.622 120.545 119.914 0.016 0.000 2.407 283 V HA -0.240 4.997 4.120 1.861 0.000 0.248 283 V C 2.290 178.374 176.094 -0.017 0.000 1.055 283 V CA 1.306 63.586 62.300 -0.034 0.000 1.049 283 V CB -0.508 31.238 31.823 -0.128 0.000 0.662 283 V HN 0.136 nan 8.190 nan 0.000 0.455 284 V N 1.605 121.516 119.914 -0.006 0.000 2.220 284 V HA -0.204 5.032 4.120 1.861 0.000 0.246 284 V C 1.080 177.225 176.094 0.084 0.000 1.049 284 V CA 1.999 64.333 62.300 0.056 0.000 1.003 284 V CB -0.865 31.018 31.823 0.100 0.000 0.634 284 V HN 0.862 nan 8.190 nan 0.000 0.444 285 D N -0.146 120.299 120.400 0.074 0.000 2.517 285 D HA 0.514 6.270 4.640 1.861 0.000 0.220 285 D C 0.125 176.452 176.300 0.044 0.000 1.158 285 D CA 0.624 54.662 54.000 0.062 0.000 0.992 285 D CB 0.776 41.612 40.800 0.060 0.000 1.058 285 D HN 0.363 nan 8.370 nan 0.000 0.516 286 A N 2.491 125.335 122.820 0.039 0.000 1.902 286 A HA -0.112 5.324 4.320 1.861 0.000 0.171 286 A C 1.563 179.163 177.584 0.026 0.000 2.094 286 A CA 0.037 52.089 52.037 0.025 0.000 1.626 286 A CB -0.709 18.302 19.000 0.018 0.000 1.568 286 A HN 0.378 nan 8.150 nan 0.000 0.280 287 N N 1.009 119.735 118.700 0.044 0.000 2.173 287 N HA 0.055 5.912 4.740 1.861 0.000 0.184 287 N C 1.517 177.060 175.510 0.055 0.000 1.025 287 N CA 2.283 55.369 53.050 0.060 0.000 0.852 287 N CB -0.084 38.469 38.487 0.110 0.000 0.998 287 N HN 1.258 nan 8.380 nan 0.000 0.427 288 G N -0.035 108.805 108.800 0.067 0.000 2.186 288 G HA2 -0.292 4.785 3.960 1.861 0.000 0.266 288 G HA3 -0.292 4.785 3.960 1.861 0.000 0.266 288 G C 0.966 175.860 174.900 -0.010 0.000 0.982 288 G CA 1.085 46.205 45.100 0.034 0.000 0.670 288 G HN 0.474 nan 8.290 nan 0.000 0.533 289 S N -0.857 114.836 115.700 -0.011 0.000 2.406 289 S HA 0.338 5.925 4.470 1.861 0.000 0.224 289 S C 0.815 175.245 174.600 -0.284 0.000 1.030 289 S CA 0.409 58.523 58.200 -0.143 0.000 0.958 289 S CB 0.024 63.133 63.200 -0.150 0.000 0.811 289 S HN 0.384 nan 8.310 nan 0.000 0.489 290 F N 1.399 121.418 119.950 0.115 0.000 2.379 290 F HA 0.629 6.278 4.527 1.871 0.000 0.332 290 F C 0.532 176.356 175.800 0.039 0.000 1.096 290 F CA -1.092 56.972 58.000 0.107 0.000 1.105 290 F CB 0.631 39.706 39.000 0.125 0.000 1.189 290 F HN -0.015 nan 8.300 nan 0.000 0.515 291 A N 3.344 126.287 122.820 0.206 0.000 2.310 291 A HA 0.647 6.083 4.320 1.861 0.000 0.299 291 A C -0.458 177.226 177.584 0.167 0.000 1.147 291 A CA -0.583 51.532 52.037 0.130 0.000 0.818 291 A CB 0.148 19.189 19.000 0.069 0.000 1.096 291 A HN 0.735 nan 8.150 nan 0.000 0.495 292 I N 2.460 123.107 120.570 0.129 0.000 2.291 292 I HA 0.134 5.420 4.170 1.861 0.000 0.292 292 I C 0.012 176.189 176.117 0.100 0.000 1.064 292 I CA -0.235 61.137 61.300 0.119 0.000 1.269 292 I CB 0.991 39.056 38.000 0.109 0.000 1.418 292 I HN 0.696 nan 8.210 nan 0.000 0.485 293 D N 5.300 125.764 120.400 0.106 0.000 2.305 293 D HA 0.019 5.775 4.640 1.861 0.000 0.206 293 D C 0.611 176.962 176.300 0.085 0.000 0.974 293 D CA 0.907 54.965 54.000 0.097 0.000 0.871 293 D CB 0.585 41.453 40.800 0.114 0.000 0.947 293 D HN 0.441 nan 8.370 nan 0.000 0.516 294 K N -0.191 120.257 120.400 0.079 0.000 2.610 294 K HA 0.390 5.826 4.320 1.861 0.000 0.267 294 K C -2.411 174.214 176.600 0.043 0.000 0.943 294 K CA -0.644 55.681 56.287 0.064 0.000 0.862 294 K CB 1.635 34.177 32.500 0.069 0.000 1.376 294 K HN -0.092 nan 8.250 nan 0.000 0.412 295 L N 3.538 124.782 121.223 0.036 0.000 2.493 295 L HA 0.705 6.161 4.340 1.861 0.000 0.265 295 L C -1.976 174.907 176.870 0.021 0.000 0.954 295 L CA -0.610 54.235 54.840 0.007 0.000 0.844 295 L CB 2.114 44.192 42.059 0.032 0.000 1.302 295 L HN 0.409 nan 8.230 nan 0.000 0.405 296 V N 5.748 125.667 119.914 0.008 0.000 2.752 296 V HA 0.752 5.988 4.120 1.861 0.000 0.302 296 V C -1.596 174.575 176.094 0.127 0.000 1.133 296 V CA -0.328 62.025 62.300 0.088 0.000 0.919 296 V CB 2.377 34.273 31.823 0.123 0.000 1.026 296 V HN 0.696 nan 8.190 nan 0.000 0.429 297 V N 5.904 125.916 119.914 0.164 0.000 2.435 297 V HA 0.879 6.116 4.120 1.861 0.000 0.290 297 V C -0.585 175.720 176.094 0.352 0.000 1.030 297 V CA -0.345 62.086 62.300 0.219 0.000 0.881 297 V CB 0.733 32.663 31.823 0.178 0.000 0.983 297 V HN 1.370 nan 8.190 nan 0.000 0.445 298 Y N 1.371 121.746 120.300 0.125 0.000 2.728 298 Y HA 0.755 6.418 4.550 1.855 0.000 0.330 298 Y C -0.639 174.843 175.900 -0.697 0.000 1.234 298 Y CA -1.800 56.225 58.100 -0.126 0.000 1.070 298 Y CB 1.697 40.110 38.460 -0.078 0.000 1.300 298 Y HN 0.470 nan 8.280 nan 0.000 0.467 299 K N 0.751 120.747 120.400 -0.674 0.000 2.264 299 K HA 0.511 5.947 4.320 1.861 0.000 0.277 299 K C -0.141 176.133 176.600 -0.543 0.000 1.067 299 K CA -0.231 55.519 56.287 -0.895 0.000 0.900 299 K CB 0.995 33.118 32.500 -0.627 0.000 1.124 299 K HN 0.949 nan 8.250 nan 0.000 0.469 300 G N 2.604 110.908 108.800 -0.827 0.000 4.644 300 G HA2 0.187 5.264 3.960 1.861 0.000 0.307 300 G HA3 0.187 5.264 3.960 1.861 0.000 0.307 300 G C 0.416 175.028 174.900 -0.479 0.000 1.331 300 G CA -0.532 44.200 45.100 -0.613 0.000 1.059 300 G HN 0.671 nan 8.290 nan 0.000 0.590 301 G N 0.295 108.881 108.800 -0.356 0.000 2.716 301 G HA2 0.448 5.524 3.960 1.861 0.000 0.251 301 G HA3 0.448 5.524 3.960 1.861 0.000 0.251 301 G C 0.735 175.606 174.900 -0.048 0.000 1.224 301 G CA 0.752 45.756 45.100 -0.159 0.000 0.891 301 G HN 1.798 nan 8.290 nan 0.000 0.561 302 S N -0.750 114.968 115.700 0.031 0.000 3.551 302 S HA -0.107 5.479 4.470 1.861 0.000 0.547 302 S C -1.399 173.218 174.600 0.029 0.000 0.699 302 S CA 0.348 58.572 58.200 0.040 0.000 1.399 302 S CB -1.012 62.198 63.200 0.017 0.000 0.922 302 S HN 0.854 nan 8.310 nan 0.000 0.818 303 P HA 0.408 nan 4.420 nan 0.000 0.243 303 P C -0.244 177.020 177.300 -0.060 0.000 1.672 303 P CA -0.246 62.816 63.100 -0.063 0.000 1.000 303 P CB -0.116 31.488 31.700 -0.161 0.000 1.562 304 L N 0.158 121.370 121.223 -0.018 0.000 2.325 304 L HA 0.372 5.829 4.340 1.861 0.000 0.281 304 L C 0.061 176.935 176.870 0.006 0.000 1.004 304 L CA -1.249 53.587 54.840 -0.006 0.000 0.823 304 L CB 2.735 44.810 42.059 0.028 0.000 1.236 304 L HN -0.333 nan 8.230 nan 0.000 0.415 305 V N 4.753 124.667 119.914 0.001 0.000 2.381 305 V HA 0.123 5.360 4.120 1.861 0.000 0.257 305 V C 0.192 176.297 176.094 0.017 0.000 1.057 305 V CA -0.187 62.117 62.300 0.007 0.000 1.013 305 V CB 0.901 32.725 31.823 0.002 0.000 1.069 305 V HN 0.430 nan 8.190 nan 0.000 0.484 306 V N 5.358 125.285 119.914 0.021 0.000 2.376 306 V HA 0.362 5.598 4.120 1.861 0.000 0.287 306 V C 0.569 176.675 176.094 0.020 0.000 1.015 306 V CA -0.556 61.759 62.300 0.025 0.000 0.834 306 V CB 1.580 33.424 31.823 0.034 0.000 1.001 306 V HN 0.763 nan 8.190 nan 0.000 0.428 307 N N 2.204 120.914 118.700 0.017 0.000 2.416 307 N HA 0.029 5.885 4.740 1.861 0.000 0.177 307 N C 0.558 176.075 175.510 0.013 0.000 1.036 307 N CA 0.502 53.560 53.050 0.013 0.000 0.901 307 N CB 0.307 38.800 38.487 0.011 0.000 0.976 307 N HN 0.520 nan 8.380 nan 0.000 0.444 308 E N 0.078 120.286 120.200 0.014 0.000 2.346 308 E HA 0.281 5.747 4.350 1.861 0.000 0.239 308 E C -1.851 174.758 176.600 0.016 0.000 0.943 308 E CA -2.419 53.988 56.400 0.013 0.000 0.751 308 E CB 1.544 31.250 29.700 0.010 0.000 1.241 308 E HN -0.002 nan 8.360 nan 0.000 0.423 309 P HA -0.157 nan 4.420 nan 0.000 0.215 309 P C 0.473 177.784 177.300 0.018 0.000 1.163 309 P CA 1.257 64.369 63.100 0.020 0.000 0.894 309 P CB 0.368 32.079 31.700 0.018 0.000 0.791 310 D N -1.243 119.164 120.400 0.013 0.000 2.378 310 D HA -0.093 5.664 4.640 1.861 0.000 0.222 310 D C 0.404 176.708 176.300 0.007 0.000 0.980 310 D CA 0.733 54.739 54.000 0.009 0.000 0.907 310 D CB -0.861 39.943 40.800 0.007 0.000 0.899 310 D HN 0.250 nan 8.370 nan 0.000 0.527 311 D N 0.450 120.855 120.400 0.009 0.000 2.344 311 D HA 0.224 5.981 4.640 1.861 0.000 0.253 311 D C 1.117 177.420 176.300 0.005 0.000 1.255 311 D CA -0.250 53.753 54.000 0.006 0.000 0.894 311 D CB 1.042 41.847 40.800 0.008 0.000 1.067 311 D HN -0.040 nan 8.370 nan 0.000 0.492 312 A N 3.239 126.057 122.820 -0.004 0.000 2.019 312 A HA -0.148 5.289 4.320 1.861 0.000 0.219 312 A C 2.129 179.705 177.584 -0.013 0.000 1.164 312 A CA 1.567 53.597 52.037 -0.012 0.000 0.644 312 A CB -0.315 18.670 19.000 -0.026 0.000 0.805 312 A HN 0.536 nan 8.150 nan 0.000 0.449 313 S N -0.994 114.701 115.700 -0.008 0.000 2.425 313 S HA -0.105 5.482 4.470 1.861 0.000 0.225 313 S C 1.919 176.525 174.600 0.011 0.000 1.024 313 S CA 1.184 59.380 58.200 -0.006 0.000 0.951 313 S CB -0.248 62.948 63.200 -0.006 0.000 0.796 313 S HN 0.685 nan 8.310 nan 0.000 0.498 314 E N 0.384 120.595 120.200 0.017 0.000 2.150 314 E HA -0.093 5.373 4.350 1.861 0.000 0.193 314 E C 1.793 178.421 176.600 0.048 0.000 0.985 314 E CA 1.251 57.668 56.400 0.029 0.000 0.814 314 E CB -0.031 29.684 29.700 0.025 0.000 0.752 314 E HN 0.433 nan 8.360 nan 0.000 0.466 315 V N 0.664 120.606 119.914 0.047 0.000 2.332 315 V HA -0.233 5.003 4.120 1.861 0.000 0.248 315 V C 2.347 178.501 176.094 0.101 0.000 1.055 315 V CA 1.880 64.226 62.300 0.076 0.000 1.038 315 V CB -1.156 30.699 31.823 0.053 0.000 0.651 315 V HN 0.485 nan 8.190 nan 0.000 0.450 316 G N 0.307 109.135 108.800 0.047 0.000 2.484 316 G HA2 -0.233 4.843 3.960 1.861 0.000 0.215 316 G HA3 -0.233 4.843 3.960 1.861 0.000 0.215 316 G C 1.704 176.672 174.900 0.113 0.000 1.219 316 G CA 0.836 45.959 45.100 0.038 0.000 0.791 316 G HN 0.452 nan 8.290 nan 0.000 0.550 317 R N 0.707 121.258 120.500 0.086 0.000 2.096 317 R HA 0.054 5.511 4.340 1.861 0.000 0.235 317 R C 2.976 179.341 176.300 0.108 0.000 1.127 317 R CA 0.987 57.142 56.100 0.091 0.000 0.968 317 R CB -0.436 29.897 30.300 0.055 0.000 0.861 317 R HN 0.357 nan 8.270 nan 0.000 0.440 318 A N 1.443 124.327 122.820 0.107 0.000 1.851 318 A HA -0.214 5.222 4.320 1.861 0.000 0.216 318 A C 2.006 179.667 177.584 0.127 0.000 1.195 318 A CA 1.274 53.367 52.037 0.093 0.000 0.622 318 A CB -0.849 18.201 19.000 0.083 0.000 0.831 318 A HN 0.328 nan 8.150 nan 0.000 0.444 319 F N 0.730 120.704 119.950 0.040 0.000 2.063 319 F HA -0.247 5.398 4.527 1.863 0.000 0.298 319 F C 2.653 178.500 175.800 0.078 0.000 1.109 319 F CA 1.917 59.952 58.000 0.057 0.000 1.212 319 F CB -0.295 38.751 39.000 0.077 0.000 0.973 319 F HN 0.274 nan 8.300 nan 0.000 0.480 320 A N -1.207 121.871 122.820 0.429 0.000 1.908 320 A HA -0.245 5.192 4.320 1.861 0.000 0.218 320 A C 2.266 179.978 177.584 0.213 0.000 1.181 320 A CA 2.024 54.281 52.037 0.367 0.000 0.627 320 A CB -1.398 17.773 19.000 0.286 0.000 0.818 320 A HN 0.456 nan 8.150 nan 0.000 0.445 321 S N -0.679 115.087 115.700 0.110 0.000 2.423 321 S HA -0.090 5.496 4.470 1.861 0.000 0.231 321 S C 2.171 176.761 174.600 -0.017 0.000 1.014 321 S CA 1.599 59.813 58.200 0.023 0.000 0.965 321 S CB -0.389 62.819 63.200 0.014 0.000 0.785 321 S HN 0.592 nan 8.310 nan 0.000 0.495 322 S N 0.780 116.458 115.700 -0.036 0.000 2.344 322 S HA -0.130 5.456 4.470 1.861 0.000 0.217 322 S C 2.126 176.684 174.600 -0.070 0.000 1.033 322 S CA 1.376 59.516 58.200 -0.101 0.000 1.017 322 S CB -0.952 62.116 63.200 -0.219 0.000 0.941 322 S HN 0.746 nan 8.310 nan 0.000 0.430 323 C N 2.120 121.394 119.300 -0.044 0.000 2.385 323 C HA -0.147 5.429 4.460 1.861 0.000 0.275 323 C C 2.807 177.920 174.990 0.205 0.000 1.199 323 C CA 0.816 59.897 59.018 0.105 0.000 1.782 323 C CB -1.427 26.539 27.740 0.377 0.000 2.068 323 C HN 0.524 nan 8.230 nan 0.000 0.471 324 R N 1.396 121.869 120.500 -0.046 0.000 2.075 324 R HA -0.126 5.330 4.340 1.861 0.000 0.230 324 R C 2.451 178.657 176.300 -0.156 0.000 1.140 324 R CA 2.062 57.899 56.100 -0.439 0.000 0.928 324 R CB -0.974 29.043 30.300 -0.472 0.000 0.834 324 R HN 0.697 nan 8.270 nan 0.000 0.429 325 S N 0.773 116.427 115.700 -0.076 0.000 2.419 325 S HA -0.106 5.480 4.470 1.861 0.000 0.235 325 S C 2.227 176.863 174.600 0.060 0.000 1.019 325 S CA 1.375 59.562 58.200 -0.022 0.000 0.982 325 S CB -0.615 62.573 63.200 -0.020 0.000 0.789 325 S HN 0.043 nan 8.310 nan 0.000 0.490 326 V N 1.379 121.373 119.914 0.134 0.000 2.255 326 V HA 0.156 5.393 4.120 1.861 0.000 0.243 326 V C 2.060 178.389 176.094 0.391 0.000 1.038 326 V CA 1.692 64.188 62.300 0.325 0.000 1.008 326 V CB -0.791 31.248 31.823 0.361 0.000 0.645 326 V HN 0.686 nan 8.190 nan 0.000 0.449 327 A N -0.922 122.122 122.820 0.374 0.000 2.543 327 A HA 0.526 5.963 4.320 1.861 0.000 0.279 327 A C 1.571 179.417 177.584 0.437 0.000 0.917 327 A CA 0.537 52.822 52.037 0.413 0.000 1.036 327 A CB -0.043 19.271 19.000 0.524 0.000 1.227 327 A HN 0.420 nan 8.150 nan 0.000 0.503 328 G N -0.178 108.782 108.800 0.265 0.000 2.448 328 G HA2 -0.056 5.021 3.960 1.861 0.000 0.219 328 G HA3 -0.056 5.021 3.960 1.861 0.000 0.219 328 G C 1.275 176.311 174.900 0.226 0.000 1.127 328 G CA 1.602 46.815 45.100 0.190 0.000 0.766 328 G HN 0.362 nan 8.290 nan 0.000 0.552 329 V N 1.086 121.097 119.914 0.163 0.000 2.515 329 V HA -0.078 5.159 4.120 1.861 0.000 0.250 329 V C 2.741 178.970 176.094 0.225 0.000 1.058 329 V CA 0.863 63.247 62.300 0.140 0.000 1.064 329 V CB -0.246 31.614 31.823 0.062 0.000 0.675 329 V HN 0.236 nan 8.190 nan 0.000 0.461 330 L N -0.382 121.037 121.223 0.326 0.000 2.109 330 L HA -0.050 5.406 4.340 1.861 0.000 0.207 330 L C 2.498 179.735 176.870 0.612 0.000 1.086 330 L CA 1.528 56.643 54.840 0.457 0.000 0.760 330 L CB -1.243 41.125 42.059 0.515 0.000 0.910 330 L HN 0.251 nan 8.230 nan 0.000 0.437 331 V N 0.064 120.300 119.914 0.536 0.000 2.343 331 V HA -0.226 5.011 4.120 1.861 0.000 0.247 331 V C 2.307 178.548 176.094 0.245 0.000 1.051 331 V CA 1.414 63.892 62.300 0.296 0.000 1.036 331 V CB -0.493 31.533 31.823 0.338 0.000 0.654 331 V HN 0.470 nan 8.190 nan 0.000 0.451 332 E N 0.338 120.686 120.200 0.248 0.000 2.358 332 E HA 0.029 5.496 4.350 1.861 0.000 0.195 332 E C 2.041 178.745 176.600 0.173 0.000 1.010 332 E CA 0.863 57.365 56.400 0.170 0.000 0.856 332 E CB -0.135 29.646 29.700 0.135 0.000 0.795 332 E HN 0.595 nan 8.360 nan 0.000 0.504 333 A N 0.158 123.119 122.820 0.236 0.000 2.218 333 A HA -0.050 5.386 4.320 1.861 0.000 0.209 333 A C 1.533 179.294 177.584 0.295 0.000 1.168 333 A CA 0.774 52.947 52.037 0.226 0.000 0.804 333 A CB -0.159 18.972 19.000 0.218 0.000 0.834 333 A HN 0.165 nan 8.150 nan 0.000 0.482 334 H N -2.037 117.173 119.070 0.233 0.000 3.017 334 H HA 0.559 6.232 4.556 1.861 0.000 0.255 334 H C 0.227 175.665 175.328 0.182 0.000 0.990 334 H CA 0.164 56.368 56.048 0.260 0.000 1.205 334 H CB 0.344 30.381 29.762 0.457 0.000 1.460 334 H HN 0.342 nan 8.280 nan 0.000 0.478 335 I N -0.809 119.861 120.570 0.166 0.000 3.457 335 I HA 0.446 5.733 4.170 1.861 0.000 0.307 335 I C 0.123 176.260 176.117 0.033 0.000 1.138 335 I CA -1.243 60.090 61.300 0.055 0.000 0.974 335 I CB 2.073 40.064 38.000 -0.015 0.000 1.324 335 I HN 0.216 nan 8.210 nan 0.000 0.485 336 G N 0.724 109.522 108.800 -0.003 0.000 2.527 336 G HA2 0.157 5.233 3.960 1.861 0.000 0.248 336 G HA3 0.157 5.233 3.960 1.861 0.000 0.248 336 G C 0.141 175.050 174.900 0.014 0.000 1.231 336 G CA -0.079 45.024 45.100 0.004 0.000 0.838 336 G HN 0.751 nan 8.290 nan 0.000 0.570 337 E N -0.028 120.188 120.200 0.026 0.000 2.204 337 E HA -0.076 5.390 4.350 1.861 0.000 0.194 337 E C 2.011 178.628 176.600 0.027 0.000 0.989 337 E CA 0.742 57.164 56.400 0.037 0.000 0.824 337 E CB 0.280 30.000 29.700 0.034 0.000 0.756 337 E HN 0.546 nan 8.360 nan 0.000 0.477 338 E N 0.168 120.374 120.200 0.011 0.000 2.276 338 E HA 0.031 5.498 4.350 1.861 0.000 0.193 338 E C 1.804 178.395 176.600 -0.015 0.000 0.983 338 E CA 0.152 56.554 56.400 0.003 0.000 0.861 338 E CB 0.185 29.884 29.700 -0.001 0.000 0.817 338 E HN 0.284 nan 8.360 nan 0.000 0.485 339 L N 0.898 122.101 121.223 -0.033 0.000 2.275 339 L HA -0.118 5.338 4.340 1.861 0.000 0.215 339 L C 2.518 179.313 176.870 -0.126 0.000 1.119 339 L CA 1.237 56.029 54.840 -0.080 0.000 0.790 339 L CB -0.154 41.853 42.059 -0.086 0.000 0.919 339 L HN 0.090 nan 8.230 nan 0.000 0.443 340 S N -0.580 115.086 115.700 -0.056 0.000 2.406 340 S HA -0.089 5.497 4.470 1.861 0.000 0.224 340 S C 1.705 176.375 174.600 0.117 0.000 1.030 340 S CA 0.644 58.844 58.200 -0.000 0.000 0.958 340 S CB -0.172 63.113 63.200 0.142 0.000 0.811 340 S HN 0.391 nan 8.310 nan 0.000 0.489 341 N N 1.793 120.548 118.700 0.092 0.000 2.520 341 N HA 0.034 5.891 4.740 1.861 0.000 0.185 341 N C 1.754 177.297 175.510 0.055 0.000 1.068 341 N CA 1.395 54.505 53.050 0.100 0.000 0.911 341 N CB -0.451 38.069 38.487 0.054 0.000 0.961 341 N HN 0.788 nan 8.380 nan 0.000 0.446 342 K N 0.493 120.886 120.400 -0.011 0.000 2.262 342 K HA 0.172 5.609 4.320 1.861 0.000 0.200 342 K C 2.017 178.559 176.600 -0.098 0.000 1.049 342 K CA 0.225 56.483 56.287 -0.049 0.000 0.979 342 K CB -0.601 31.857 32.500 -0.071 0.000 0.773 342 K HN 0.132 nan 8.250 nan 0.000 0.474 343 L N -0.908 120.205 121.223 -0.185 0.000 2.007 343 L HA 0.185 5.641 4.340 1.861 0.000 0.205 343 L C 2.180 178.909 176.870 -0.235 0.000 1.073 343 L CA 1.491 56.122 54.840 -0.347 0.000 0.744 343 L CB -0.115 41.524 42.059 -0.701 0.000 0.898 343 L HN 0.372 nan 8.230 nan 0.000 0.435 344 F N -1.165 118.756 119.950 -0.048 0.000 2.583 344 F HA -0.149 5.495 4.527 1.861 0.000 0.297 344 F C 2.544 178.365 175.800 0.034 0.000 1.131 344 F CA 1.045 59.075 58.000 0.049 0.000 1.467 344 F CB -0.176 38.869 39.000 0.075 0.000 1.097 344 F HN 0.123 nan 8.300 nan 0.000 0.586 345 S N -0.914 114.859 115.700 0.122 0.000 2.492 345 S HA 0.047 5.634 4.470 1.861 0.000 0.218 345 S C 2.237 176.853 174.600 0.026 0.000 1.016 345 S CA 0.165 58.406 58.200 0.069 0.000 0.916 345 S CB 0.037 63.258 63.200 0.036 0.000 0.791 345 S HN 0.125 nan 8.310 nan 0.000 0.513 346 R N 0.839 121.334 120.500 -0.009 0.000 2.112 346 R HA 0.162 5.619 4.340 1.861 0.000 0.216 346 R C 2.134 178.430 176.300 -0.008 0.000 1.080 346 R CA 0.767 56.852 56.100 -0.026 0.000 0.996 346 R CB -1.150 29.112 30.300 -0.064 0.000 0.902 346 R HN 0.321 nan 8.270 nan 0.000 0.449 347 V N 2.253 122.181 119.914 0.023 0.000 2.255 347 V HA -0.272 4.965 4.120 1.861 0.000 0.247 347 V C 2.335 178.436 176.094 0.011 0.000 1.051 347 V CA 2.348 64.692 62.300 0.074 0.000 1.018 347 V CB -0.692 31.274 31.823 0.238 0.000 0.641 347 V HN 0.480 nan 8.190 nan 0.000 0.445 348 E N 0.041 120.287 120.200 0.076 0.000 2.472 348 E HA -0.175 5.292 4.350 1.861 0.000 0.200 348 E C 2.077 178.666 176.600 -0.019 0.000 1.046 348 E CA 1.217 57.645 56.400 0.048 0.000 0.871 348 E CB -0.139 29.620 29.700 0.099 0.000 0.806 348 E HN 0.539 nan 8.360 nan 0.000 0.533 349 S N -0.034 115.646 115.700 -0.034 0.000 2.441 349 S HA 0.053 5.639 4.470 1.861 0.000 0.224 349 S C 1.972 176.511 174.600 -0.101 0.000 1.043 349 S CA -0.110 58.057 58.200 -0.056 0.000 0.948 349 S CB 0.006 63.186 63.200 -0.034 0.000 0.810 349 S HN 0.189 nan 8.310 nan 0.000 0.504 350 R N 1.329 121.759 120.500 -0.117 0.000 2.066 350 R HA 0.115 5.572 4.340 1.861 0.000 0.232 350 R C 2.605 178.693 176.300 -0.354 0.000 1.131 350 R CA 1.374 57.395 56.100 -0.131 0.000 0.955 350 R CB -1.340 28.886 30.300 -0.123 0.000 0.851 350 R HN 0.515 nan 8.270 nan 0.000 0.432 351 A N 1.007 123.447 122.820 -0.633 0.000 1.940 351 A HA -0.195 5.241 4.320 1.861 0.000 0.219 351 A C 2.336 179.747 177.584 -0.288 0.000 1.176 351 A CA 2.385 54.002 52.037 -0.700 0.000 0.631 351 A CB -0.898 17.742 19.000 -0.599 0.000 0.814 351 A HN 0.563 nan 8.150 nan 0.000 0.446 352 T N -3.033 111.406 114.554 -0.192 0.000 2.821 352 T HA -0.136 5.331 4.350 1.861 0.000 0.267 352 T C 2.091 176.692 174.700 -0.165 0.000 1.046 352 T CA 1.900 63.926 62.100 -0.124 0.000 1.139 352 T CB -0.678 68.137 68.868 -0.088 0.000 0.871 352 T HN 0.438 nan 8.240 nan 0.000 0.454 353 S N 1.941 117.484 115.700 -0.262 0.000 2.359 353 S HA -0.185 5.402 4.470 1.861 0.000 0.224 353 S C 1.092 175.405 174.600 -0.478 0.000 1.035 353 S CA 1.227 59.171 58.200 -0.428 0.000 1.018 353 S CB -0.676 62.124 63.200 -0.666 0.000 0.876 353 S HN 0.868 nan 8.310 nan 0.000 0.448 354 H N 0.244 119.240 119.070 -0.124 0.000 2.539 354 H HA 0.664 6.336 4.556 1.861 0.000 0.293 354 H C 1.114 176.416 175.328 -0.044 0.000 1.156 354 H CA 0.251 56.272 56.048 -0.045 0.000 1.012 354 H CB -0.067 29.733 29.762 0.063 0.000 1.600 354 H HN 0.390 nan 8.280 nan 0.000 0.538 355 A N 0.642 123.463 122.820 0.001 0.000 2.066 355 A HA -0.142 5.294 4.320 1.861 0.000 0.218 355 A C 2.212 179.823 177.584 0.045 0.000 1.157 355 A CA 1.228 53.274 52.037 0.014 0.000 0.670 355 A CB -0.050 18.942 19.000 -0.012 0.000 0.804 355 A HN 0.263 nan 8.150 nan 0.000 0.453 356 K N 0.680 121.105 120.400 0.042 0.000 2.025 356 K HA -0.096 5.340 4.320 1.861 0.000 0.207 356 K C 0.876 177.512 176.600 0.060 0.000 1.049 356 K CA 1.701 58.013 56.287 0.043 0.000 0.933 356 K CB -0.251 32.267 32.500 0.030 0.000 0.714 356 K HN 0.309 nan 8.250 nan 0.000 0.438 357 D N -0.045 120.405 120.400 0.083 0.000 2.352 357 D HA -0.036 5.721 4.640 1.861 0.000 0.232 357 D C 1.012 177.369 176.300 0.095 0.000 1.055 357 D CA 0.307 54.356 54.000 0.083 0.000 0.891 357 D CB 0.550 41.405 40.800 0.092 0.000 0.897 357 D HN 0.023 nan 8.370 nan 0.000 0.529 358 V N 0.150 120.132 119.914 0.112 0.000 2.806 358 V HA -0.046 5.190 4.120 1.861 0.000 0.239 358 V C 2.079 178.246 176.094 0.123 0.000 1.113 358 V CA 0.060 62.452 62.300 0.153 0.000 1.137 358 V CB 0.525 32.473 31.823 0.209 0.000 0.865 358 V HN 0.143 nan 8.190 nan 0.000 0.482 359 L N 0.310 121.590 121.223 0.094 0.000 2.265 359 L HA -0.081 5.376 4.340 1.861 0.000 0.215 359 L C 2.164 179.062 176.870 0.047 0.000 1.117 359 L CA 1.859 56.741 54.840 0.069 0.000 0.782 359 L CB -0.718 41.373 42.059 0.054 0.000 0.914 359 L HN 0.238 nan 8.230 nan 0.000 0.441 360 V N -1.454 118.486 119.914 0.044 0.000 2.949 360 V HA -0.029 5.207 4.120 1.861 0.000 0.245 360 V C 1.660 177.765 176.094 0.018 0.000 1.086 360 V CA 0.906 63.222 62.300 0.028 0.000 1.097 360 V CB -0.204 31.636 31.823 0.028 0.000 0.762 360 V HN 0.457 nan 8.190 nan 0.000 0.470 361 N N -0.265 118.449 118.700 0.024 0.000 2.254 361 N HA 0.152 6.009 4.740 1.861 0.000 0.190 361 N C 0.331 175.824 175.510 -0.029 0.000 1.107 361 N CA -0.192 52.859 53.050 0.003 0.000 0.869 361 N CB 0.733 39.227 38.487 0.011 0.000 0.983 361 N HN 0.222 nan 8.380 nan 0.000 0.487 362 L N 2.740 123.957 121.223 -0.010 0.000 2.375 362 L HA 0.185 5.642 4.340 1.861 0.000 0.276 362 L C -0.922 175.883 176.870 -0.109 0.000 1.162 362 L CA 0.188 54.989 54.840 -0.065 0.000 0.991 362 L CB -0.080 41.995 42.059 0.027 0.000 1.315 362 L HN -0.062 nan 8.230 nan 0.000 0.431 363 Q N 3.595 123.277 119.800 -0.197 0.000 2.337 363 Q HA 0.425 5.881 4.340 1.861 0.000 0.266 363 Q C -1.265 174.540 176.000 -0.326 0.000 1.023 363 Q CA -0.310 55.385 55.803 -0.181 0.000 0.829 363 Q CB 2.239 30.905 28.738 -0.120 0.000 1.306 363 Q HN 0.336 nan 8.270 nan 0.000 0.449 364 F N 1.358 121.195 119.950 -0.187 0.000 2.427 364 F HA 0.417 6.063 4.527 1.864 0.000 0.346 364 F C -0.222 175.368 175.800 -0.349 0.000 1.120 364 F CA -0.681 57.212 58.000 -0.177 0.000 1.033 364 F CB 0.941 39.861 39.000 -0.132 0.000 1.126 364 F HN 0.402 nan 8.300 nan 0.000 0.462 365 F N 3.106 123.012 119.950 -0.073 0.000 2.404 365 F HA 0.329 5.972 4.527 1.859 0.000 0.345 365 F C 0.461 176.205 175.800 -0.093 0.000 1.110 365 F CA -0.115 57.770 58.000 -0.192 0.000 1.130 365 F CB 0.545 39.458 39.000 -0.145 0.000 1.129 365 F HN 0.448 nan 8.300 nan 0.000 0.500 366 H N 4.107 122.960 119.070 -0.361 0.000 2.533 366 H HA 0.621 6.296 4.556 1.866 0.000 0.343 366 H C -0.669 174.485 175.328 -0.291 0.000 1.160 366 H CA -1.093 54.710 56.048 -0.408 0.000 1.218 366 H CB 2.037 31.356 29.762 -0.738 0.000 1.566 366 H HN 0.350 nan 8.280 nan 0.000 0.522 367 I N 2.745 123.240 120.570 -0.124 0.000 2.478 367 I HA 0.196 5.483 4.170 1.861 0.000 0.287 367 I C -0.824 175.091 176.117 -0.338 0.000 1.042 367 I CA -0.840 60.322 61.300 -0.231 0.000 1.067 367 I CB 2.109 39.874 38.000 -0.392 0.000 1.233 367 I HN 0.239 nan 8.210 nan 0.000 0.431 368 V N 5.433 125.198 119.914 -0.249 0.000 2.555 368 V HA 0.930 6.166 4.120 1.861 0.000 0.302 368 V C -0.627 175.240 176.094 -0.379 0.000 1.038 368 V CA -0.126 61.957 62.300 -0.361 0.000 0.887 368 V CB 1.717 33.395 31.823 -0.242 0.000 0.991 368 V HN 0.810 nan 8.190 nan 0.000 0.434 369 A N 4.193 126.744 122.820 -0.449 0.000 2.330 369 A HA 0.769 6.206 4.320 1.861 0.000 0.313 369 A C -0.267 177.188 177.584 -0.215 0.000 1.124 369 A CA -0.262 51.634 52.037 -0.235 0.000 0.774 369 A CB 1.751 20.725 19.000 -0.042 0.000 1.198 369 A HN 1.357 nan 8.150 nan 0.000 0.465 370 S N 3.394 119.058 115.700 -0.060 0.000 2.474 370 S HA 0.607 6.194 4.470 1.861 0.000 0.320 370 S C -0.618 174.038 174.600 0.094 0.000 1.067 370 S CA -0.414 57.822 58.200 0.060 0.000 1.127 370 S CB -0.670 62.618 63.200 0.146 0.000 0.971 370 S HN 0.563 nan 8.310 nan 0.000 0.472 371 L N 3.898 125.169 121.223 0.080 0.000 2.331 371 L HA 0.707 6.163 4.340 1.861 0.000 0.275 371 L C 0.195 177.196 176.870 0.218 0.000 1.022 371 L CA -0.655 54.255 54.840 0.117 0.000 0.812 371 L CB 2.108 44.143 42.059 -0.039 0.000 1.257 371 L HN 0.684 nan 8.230 nan 0.000 0.435 372 S N 1.254 117.130 115.700 0.293 0.000 2.570 372 S HA 0.595 6.181 4.470 1.861 0.000 0.286 372 S C -1.013 173.811 174.600 0.373 0.000 1.099 372 S CA -0.672 57.710 58.200 0.303 0.000 0.913 372 S CB 1.837 65.144 63.200 0.178 0.000 1.085 372 S HN 0.367 nan 8.310 nan 0.000 0.480 373 F N 2.822 122.858 119.950 0.145 0.000 2.411 373 F HA 0.638 6.279 4.527 1.858 0.000 0.355 373 F C 0.328 176.069 175.800 -0.098 0.000 1.117 373 F CA 0.867 58.840 58.000 -0.044 0.000 1.139 373 F CB 0.202 39.134 39.000 -0.114 0.000 1.120 373 F HN 1.098 nan 8.300 nan 0.000 0.493 374 T N 0.000 113.990 114.554 -0.940 0.000 3.816 374 T HA 0.000 5.466 4.350 1.861 0.000 0.228 374 T CA 0.000 61.675 62.100 -0.708 0.000 1.349 374 T CB 0.000 68.563 68.868 -0.508 0.000 0.612 374 T HN 0.000 nan 8.240 nan 0.000 0.658