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 2h6j_1_I DATA FIRST_RESID -44 DATA SEQUENCE NLSSFTDYLR GHAPELLXXX XXXXXXXXXX XXXXXXXXDL APHGXTTIVA DATA SEQUENCE LTYKGGVLLA GDRRATQGNL IASRDVEKVY VTDEYSAAGI AGTAGIAIEL DATA SEQUENCE VRLFAVELEH YEKIEGVPLT FDGKANRLAS MVRGNLGAAM QGLAVVPLLV DATA SEQUENCE GYDLDADDES RAGRIVSYDV VGGRYEERAG YHAVGSGSLA AKSALKKIYS DATA SEQUENCE PDSDEETALR AAIESLYDAA DDDSATGGPD LTRGIYPTAV TITQAGAVHV DATA SEQUENCE SEETTSELAR RIVA 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 -44 N HA 0.000 nan 4.740 nan 0.000 0.220 -44 N C 0.000 175.573 175.510 0.105 0.000 1.280 -44 N CA 0.000 53.128 53.050 0.130 0.000 0.885 -44 N CB 0.000 38.565 38.487 0.130 0.000 1.341 -43 L N -1.638 119.661 121.223 0.126 0.000 3.759 -43 L HA 0.773 5.113 4.340 -0.000 0.000 0.355 -43 L C 1.475 178.458 176.870 0.187 0.000 1.271 -43 L CA 1.014 55.931 54.840 0.128 0.000 1.142 -43 L CB -0.881 41.248 42.059 0.116 0.000 1.474 -43 L HN 0.847 nan 8.230 nan 0.000 0.624 -42 S N -0.635 115.177 115.700 0.188 0.000 3.228 -42 S HA -0.140 4.330 4.470 -0.000 0.000 0.282 -42 S C 0.663 175.513 174.600 0.416 0.000 1.286 -42 S CA 1.172 59.520 58.200 0.246 0.000 1.066 -42 S CB -1.789 61.441 63.200 0.050 0.000 1.277 -42 S HN 2.049 nan 8.310 nan 0.000 0.661 -41 S N 0.358 116.236 115.700 0.296 0.000 2.410 -41 S HA 0.554 5.024 4.470 -0.000 0.000 0.304 -41 S C 0.689 175.369 174.600 0.133 0.000 1.095 -41 S CA -0.643 57.697 58.200 0.234 0.000 1.089 -41 S CB 0.171 63.462 63.200 0.153 0.000 0.968 -41 S HN 0.325 nan 8.310 nan 0.000 0.480 -40 F N 4.948 124.837 119.950 -0.102 0.000 2.126 -40 F HA -0.074 4.453 4.527 -0.000 0.000 0.299 -40 F C 2.235 178.015 175.800 -0.034 0.000 1.096 -40 F CA 2.220 60.030 58.000 -0.316 0.000 1.255 -40 F CB -0.896 37.901 39.000 -0.338 0.000 0.997 -40 F HN 0.617 nan 8.300 nan 0.000 0.479 -39 T N -0.180 114.367 114.554 -0.011 0.000 2.607 -39 T HA -0.296 4.054 4.350 -0.000 0.000 0.267 -39 T C 1.546 176.180 174.700 -0.109 0.000 1.049 -39 T CA 2.055 64.111 62.100 -0.073 0.000 1.162 -39 T CB -0.655 68.240 68.868 0.045 0.000 0.863 -39 T HN 0.378 nan 8.240 nan 0.000 0.424 -38 D N -0.601 119.784 120.400 -0.026 0.000 2.271 -38 D HA -0.148 4.492 4.640 -0.000 0.000 0.207 -38 D C 1.642 177.930 176.300 -0.020 0.000 0.983 -38 D CA 0.846 54.837 54.000 -0.014 0.000 0.878 -38 D CB -0.184 40.639 40.800 0.038 0.000 0.920 -38 D HN 0.568 nan 8.370 nan 0.000 0.479 -37 Y N 0.294 120.500 120.300 -0.156 0.000 2.263 -37 Y HA 0.008 4.558 4.550 -0.000 0.000 0.292 -37 Y C 1.784 177.604 175.900 -0.133 0.000 1.130 -37 Y CA 1.163 59.202 58.100 -0.102 0.000 1.179 -37 Y CB -0.168 38.153 38.460 -0.233 0.000 0.998 -37 Y HN -0.003 nan 8.280 nan 0.000 0.532 -36 L N 0.085 121.133 121.223 -0.293 0.000 2.056 -36 L HA -0.191 4.149 4.340 -0.000 0.000 0.207 -36 L C 3.017 179.732 176.870 -0.258 0.000 1.078 -36 L CA 1.477 56.129 54.840 -0.313 0.000 0.749 -36 L CB -1.129 40.774 42.059 -0.260 0.000 0.901 -36 L HN 0.216 nan 8.230 nan 0.000 0.433 -35 R N 0.689 121.071 120.500 -0.196 0.000 2.140 -35 R HA -0.181 4.159 4.340 -0.000 0.000 0.250 -35 R C 2.059 178.229 176.300 -0.217 0.000 1.150 -35 R CA 2.044 58.047 56.100 -0.161 0.000 0.966 -35 R CB -2.061 28.171 30.300 -0.114 0.000 0.869 -35 R HN 0.575 nan 8.270 nan 0.000 0.445 -34 G N -2.867 105.742 108.800 -0.318 0.000 3.062 -34 G HA2 0.147 4.107 3.960 -0.000 0.000 0.228 -34 G HA3 0.147 4.107 3.960 -0.000 0.000 0.228 -34 G C 0.933 175.376 174.900 -0.761 0.000 1.094 -34 G CA 0.425 45.236 45.100 -0.480 0.000 0.782 -34 G HN 0.663 nan 8.290 nan 0.000 0.541 -33 H N -0.584 118.221 119.070 -0.442 0.000 3.360 -33 H HA 0.468 5.024 4.556 -0.000 0.000 0.262 -33 H C 0.611 175.741 175.328 -0.330 0.000 1.149 -33 H CA 0.610 56.383 56.048 -0.458 0.000 1.181 -33 H CB 1.660 30.922 29.762 -0.833 0.000 1.564 -33 H HN 0.278 nan 8.280 nan 0.000 0.565 -32 A N 1.290 123.983 122.820 -0.211 0.000 3.208 -32 A HA 0.325 4.645 4.320 -0.000 0.000 0.252 -32 A C -2.358 175.158 177.584 -0.113 0.000 1.225 -32 A CA -0.646 51.320 52.037 -0.118 0.000 0.980 -32 A CB 0.219 19.176 19.000 -0.071 0.000 1.414 -32 A HN -0.110 nan 8.150 nan 0.000 0.721 -31 P HA -0.023 nan 4.420 nan 0.000 0.221 -31 P C 1.414 178.679 177.300 -0.059 0.000 1.145 -31 P CA 1.970 65.014 63.100 -0.092 0.000 0.795 -31 P CB 0.275 31.920 31.700 -0.091 0.000 0.775 -30 E N -0.135 120.038 120.200 -0.045 0.000 2.495 -30 E HA -0.047 4.303 4.350 -0.000 0.000 0.204 -30 E C 1.086 177.676 176.600 -0.016 0.000 1.163 -30 E CA 0.626 57.011 56.400 -0.026 0.000 0.922 -30 E CB -1.671 28.019 29.700 -0.017 0.000 0.918 -30 E HN 0.299 nan 8.360 nan 0.000 0.537 -29 L N -1.294 119.916 121.223 -0.022 0.000 3.267 -29 L HA 0.479 4.819 4.340 -0.000 0.000 0.289 -29 L C 0.527 177.393 176.870 -0.006 0.000 1.260 -29 L CA -0.042 54.796 54.840 -0.004 0.000 1.034 -29 L CB 0.584 42.649 42.059 0.010 0.000 1.413 -29 L HN 0.445 nan 8.230 nan 0.000 0.594 -5 L N -1.026 120.199 121.223 0.003 0.000 2.418 -5 L HA 0.839 5.179 4.340 -0.000 0.000 0.218 -5 L C 1.497 178.369 176.870 0.004 0.000 1.125 -5 L CA 1.803 56.645 54.840 0.003 0.000 0.835 -5 L CB -0.683 41.378 42.059 0.002 0.000 0.953 -5 L HN 1.803 nan 8.230 nan 0.000 0.454 -4 A N -2.242 120.581 122.820 0.004 0.000 2.488 -4 A HA 0.670 4.990 4.320 -0.000 0.000 0.295 -4 A C -1.485 176.104 177.584 0.007 0.000 1.045 -4 A CA -0.452 51.589 52.037 0.006 0.000 0.703 -4 A CB -0.160 18.844 19.000 0.006 0.000 1.271 -4 A HN 1.094 nan 8.150 nan 0.000 0.400 -3 P HA 0.339 nan 4.420 nan 0.000 0.207 -3 P C 0.491 177.798 177.300 0.013 0.000 0.945 -3 P CA 2.004 65.110 63.100 0.010 0.000 1.033 -3 P CB -1.360 30.348 31.700 0.013 0.000 1.023 -2 H N 0.860 119.936 119.070 0.010 0.000 2.355 -2 H HA 0.624 5.180 4.556 -0.000 0.000 0.367 -2 H C 1.199 176.535 175.328 0.015 0.000 1.912 -2 H CA 0.208 56.263 56.048 0.011 0.000 1.424 -2 H CB 0.130 29.896 29.762 0.007 0.000 1.612 -2 H HN 0.891 nan 8.280 nan 0.000 0.557 2 T N 0.757 115.315 114.554 0.006 0.000 2.875 2 T HA 0.795 5.145 4.350 -0.000 0.000 0.284 2 T C 0.175 174.890 174.700 0.024 0.000 0.995 2 T CA 0.517 62.623 62.100 0.011 0.000 1.060 2 T CB 0.812 69.680 68.868 0.001 0.000 0.967 2 T HN 1.725 nan 8.240 nan 0.000 0.476 3 I N 1.517 122.109 120.570 0.038 0.000 2.607 3 I HA 0.806 4.976 4.170 -0.000 0.000 0.290 3 I C -0.571 175.588 176.117 0.069 0.000 1.129 3 I CA -1.111 60.224 61.300 0.057 0.000 1.042 3 I CB 1.372 39.417 38.000 0.075 0.000 1.242 3 I HN 0.640 nan 8.210 nan 0.000 0.421 4 V N 3.179 123.143 119.914 0.083 0.000 2.715 4 V HA 0.996 5.116 4.120 -0.000 0.000 0.310 4 V C 0.464 176.642 176.094 0.139 0.000 1.054 4 V CA -0.703 61.661 62.300 0.107 0.000 0.928 4 V CB 1.354 33.236 31.823 0.098 0.000 1.007 4 V HN 1.979 nan 8.190 nan 0.000 0.437 5 A N 2.545 125.473 122.820 0.179 0.000 2.374 5 A HA 1.000 5.320 4.320 -0.000 0.000 0.305 5 A C -0.743 176.979 177.584 0.230 0.000 1.053 5 A CA -0.312 51.841 52.037 0.194 0.000 0.726 5 A CB 1.581 20.700 19.000 0.199 0.000 1.229 5 A HN 1.992 nan 8.150 nan 0.000 0.431 6 L N 0.661 122.013 121.223 0.216 0.000 2.401 6 L HA 0.979 5.319 4.340 -0.000 0.000 0.266 6 L C 0.121 177.124 176.870 0.222 0.000 0.991 6 L CA -0.664 54.321 54.840 0.241 0.000 0.818 6 L CB 1.133 43.327 42.059 0.225 0.000 1.321 6 L HN 0.804 nan 8.230 nan 0.000 0.413 7 T N 1.634 116.305 114.554 0.194 0.000 2.929 7 T HA 0.889 5.239 4.350 -0.000 0.000 0.284 7 T C -0.693 174.116 174.700 0.182 0.000 1.014 7 T CA 0.356 62.503 62.100 0.078 0.000 1.051 7 T CB 1.139 70.046 68.868 0.065 0.000 1.028 7 T HN 1.425 nan 8.240 nan 0.000 0.485 8 Y N -1.898 118.442 120.300 0.066 0.000 2.895 8 Y HA 0.618 5.168 4.550 -0.000 0.000 0.339 8 Y C 1.144 177.079 175.900 0.058 0.000 1.363 8 Y CA -0.848 57.285 58.100 0.055 0.000 1.085 8 Y CB -0.256 38.231 38.460 0.046 0.000 1.500 8 Y HN 0.483 nan 8.280 nan 0.000 0.442 9 K N 0.995 121.612 120.400 0.361 0.000 1.988 9 K HA -0.063 4.257 4.320 -0.000 0.000 0.221 9 K C 1.854 178.577 176.600 0.204 0.000 1.053 9 K CA 2.760 59.183 56.287 0.227 0.000 0.959 9 K CB -1.907 30.709 32.500 0.193 0.000 0.728 9 K HN 1.163 nan 8.250 nan 0.000 0.447 10 G N -0.420 108.590 108.800 0.351 0.000 2.639 10 G HA2 0.229 4.189 3.960 -0.000 0.000 0.216 10 G HA3 0.229 4.189 3.960 -0.000 0.000 0.216 10 G C 1.357 176.268 174.900 0.018 0.000 1.267 10 G CA 1.961 47.192 45.100 0.218 0.000 0.801 10 G HN 1.135 nan 8.290 nan 0.000 0.592 11 G N -1.694 106.852 108.800 -0.425 0.000 3.508 11 G HA2 0.549 4.509 3.960 -0.000 0.000 0.172 11 G HA3 0.549 4.509 3.960 -0.000 0.000 0.172 11 G C -0.865 173.484 174.900 -0.918 0.000 1.231 11 G CA 0.699 45.559 45.100 -0.400 0.000 1.218 11 G HN 1.263 nan 8.290 nan 0.000 0.709 12 V N -1.052 118.530 119.914 -0.554 0.000 3.206 12 V HA 0.913 5.033 4.120 -0.000 0.000 0.305 12 V C -0.718 175.404 176.094 0.046 0.000 1.257 12 V CA -0.642 61.481 62.300 -0.294 0.000 1.057 12 V CB 1.408 33.171 31.823 -0.101 0.000 1.075 12 V HN 1.543 nan 8.190 nan 0.000 0.443 13 L N -0.215 121.112 121.223 0.173 0.000 2.600 13 L HA 0.870 5.210 4.340 -0.000 0.000 0.257 13 L C -2.073 174.894 176.870 0.161 0.000 1.048 13 L CA -0.906 54.052 54.840 0.197 0.000 0.869 13 L CB 2.340 44.559 42.059 0.267 0.000 1.482 13 L HN 0.708 nan 8.230 nan 0.000 0.408 14 L N 1.415 122.718 121.223 0.134 0.000 2.388 14 L HA 0.957 5.297 4.340 -0.000 0.000 0.264 14 L C -0.708 176.218 176.870 0.093 0.000 0.998 14 L CA -0.698 54.214 54.840 0.119 0.000 0.817 14 L CB 2.102 44.231 42.059 0.117 0.000 1.338 14 L HN 0.947 nan 8.230 nan 0.000 0.414 15 A N 1.466 124.337 122.820 0.085 0.000 2.437 15 A HA 0.848 5.168 4.320 -0.000 0.000 0.293 15 A C -0.704 176.914 177.584 0.056 0.000 1.038 15 A CA -0.246 51.830 52.037 0.064 0.000 0.708 15 A CB 1.858 20.898 19.000 0.067 0.000 1.251 15 A HN 0.764 nan 8.150 nan 0.000 0.409 16 G N 0.137 108.960 108.800 0.038 0.000 2.612 16 G HA2 0.702 4.662 3.960 -0.000 0.000 0.298 16 G HA3 0.702 4.662 3.960 -0.000 0.000 0.298 16 G C -0.359 174.548 174.900 0.011 0.000 1.336 16 G CA 0.367 45.485 45.100 0.030 0.000 0.953 16 G HN 1.075 nan 8.290 nan 0.000 0.482 17 D N -1.395 119.006 120.400 0.001 0.000 2.349 17 D HA 0.577 5.217 4.640 -0.000 0.000 0.239 17 D C 1.101 177.392 176.300 -0.014 0.000 1.315 17 D CA 0.897 54.885 54.000 -0.019 0.000 0.937 17 D CB 0.243 41.025 40.800 -0.030 0.000 1.133 17 D HN 1.336 nan 8.370 nan 0.000 0.489 18 R N -1.511 118.975 120.500 -0.024 0.000 2.592 18 R HA 0.615 4.955 4.340 -0.000 0.000 0.439 18 R C 0.878 177.168 176.300 -0.017 0.000 0.995 18 R CA 0.834 56.925 56.100 -0.015 0.000 1.141 18 R CB -0.754 29.537 30.300 -0.015 0.000 1.495 18 R HN 1.157 nan 8.270 nan 0.000 0.579 19 R N 0.614 121.101 120.500 -0.022 0.000 2.295 19 R HA 0.876 5.216 4.340 -0.000 0.000 0.324 19 R C 0.069 176.363 176.300 -0.009 0.000 0.968 19 R CA -0.076 56.011 56.100 -0.021 0.000 0.837 19 R CB 0.779 31.058 30.300 -0.035 0.000 1.133 19 R HN 1.087 nan 8.270 nan 0.000 0.450 20 A N 1.559 124.377 122.820 -0.002 0.000 2.276 20 A HA 0.664 4.984 4.320 -0.000 0.000 0.316 20 A C 0.130 177.714 177.584 0.000 0.000 1.229 20 A CA -0.269 51.771 52.037 0.005 0.000 0.851 20 A CB 1.104 20.111 19.000 0.012 0.000 1.165 20 A HN 0.923 nan 8.150 nan 0.000 0.513 21 T N 1.582 116.136 114.554 0.000 0.000 2.864 21 T HA 0.577 4.927 4.350 -0.000 0.000 0.299 21 T C -0.371 174.329 174.700 0.001 0.000 1.011 21 T CA 0.269 62.368 62.100 -0.002 0.000 0.975 21 T CB 0.729 69.593 68.868 -0.006 0.000 0.962 21 T HN 1.199 nan 8.240 nan 0.000 0.448 22 Q N 2.781 122.581 119.800 0.001 0.000 2.465 22 Q HA 0.677 5.017 4.340 -0.000 0.000 0.237 22 Q C 1.007 177.007 176.000 0.000 0.000 1.051 22 Q CA -0.062 55.742 55.803 0.002 0.000 0.874 22 Q CB 0.273 29.013 28.738 0.003 0.000 1.207 22 Q HN 1.969 nan 8.270 nan 0.000 0.508 23 G N 0.558 109.358 108.800 -0.000 0.000 2.709 23 G HA2 0.020 3.980 3.960 -0.000 0.000 0.228 23 G HA3 0.020 3.980 3.960 -0.000 0.000 0.228 23 G C 0.733 175.631 174.900 -0.002 0.000 1.215 23 G CA 0.721 45.820 45.100 -0.001 0.000 1.003 23 G HN 1.788 nan 8.290 nan 0.000 0.584 24 N N -1.036 117.662 118.700 -0.003 0.000 2.197 24 N HA 0.761 5.501 4.740 -0.000 0.000 0.201 24 N C 1.315 176.822 175.510 -0.006 0.000 1.148 24 N CA 1.393 54.440 53.050 -0.005 0.000 0.883 24 N CB 0.209 38.693 38.487 -0.005 0.000 1.012 24 N HN 2.202 nan 8.380 nan 0.000 0.507 25 L N 0.984 122.204 121.223 -0.005 0.000 2.349 25 L HA 0.728 5.068 4.340 -0.000 0.000 0.275 25 L C 0.588 177.455 176.870 -0.006 0.000 1.115 25 L CA -0.749 54.088 54.840 -0.005 0.000 0.820 25 L CB -0.389 41.668 42.059 -0.003 0.000 1.135 25 L HN 0.428 nan 8.230 nan 0.000 0.445 26 I N 3.493 124.059 120.570 -0.008 0.000 2.416 26 I HA 0.383 4.553 4.170 -0.000 0.000 0.288 26 I C 1.353 177.467 176.117 -0.006 0.000 1.051 26 I CA 0.337 61.631 61.300 -0.009 0.000 1.375 26 I CB 1.440 39.432 38.000 -0.014 0.000 1.407 26 I HN 0.873 nan 8.210 nan 0.000 0.516 27 A N 4.362 127.180 122.820 -0.003 0.000 2.014 27 A HA 0.220 4.540 4.320 -0.000 0.000 0.210 27 A C 0.874 178.459 177.584 0.002 0.000 1.188 27 A CA 0.363 52.401 52.037 0.001 0.000 0.731 27 A CB 0.373 19.376 19.000 0.004 0.000 0.858 27 A HN 0.602 nan 8.150 nan 0.000 0.464 28 S N -3.386 112.314 115.700 -0.000 0.000 2.542 28 S HA 0.541 5.011 4.470 -0.000 0.000 0.276 28 S C -0.147 174.450 174.600 -0.006 0.000 1.148 28 S CA 0.334 58.535 58.200 0.001 0.000 0.886 28 S CB 1.472 64.677 63.200 0.009 0.000 1.109 28 S HN 0.875 nan 8.310 nan 0.000 0.458 29 R N 1.317 121.811 120.500 -0.009 0.000 2.596 29 R HA 0.359 4.699 4.340 -0.000 0.000 0.369 29 R C 0.232 176.523 176.300 -0.015 0.000 1.042 29 R CA 0.653 56.741 56.100 -0.019 0.000 1.120 29 R CB -0.435 29.847 30.300 -0.030 0.000 1.353 29 R HN 0.789 nan 8.270 nan 0.000 0.564 30 D N -1.058 119.340 120.400 -0.003 0.000 2.582 30 D HA 0.097 4.737 4.640 -0.000 0.000 0.246 30 D C -0.699 175.604 176.300 0.005 0.000 1.334 30 D CA -0.047 53.954 54.000 0.003 0.000 0.805 30 D CB -0.015 40.790 40.800 0.009 0.000 1.087 30 D HN 0.037 nan 8.370 nan 0.000 0.499 31 V N 1.541 121.460 119.914 0.009 0.000 2.521 31 V HA 0.407 4.527 4.120 -0.000 0.000 0.286 31 V C 0.859 176.955 176.094 0.004 0.000 1.034 31 V CA 0.171 62.483 62.300 0.020 0.000 1.045 31 V CB 0.323 32.166 31.823 0.033 0.000 0.974 31 V HN 0.404 nan 8.190 nan 0.000 0.480 32 E N 3.657 123.846 120.200 -0.019 0.000 2.259 32 E HA 0.528 4.878 4.350 -0.000 0.000 0.281 32 E C 0.735 177.285 176.600 -0.083 0.000 1.037 32 E CA -0.015 56.315 56.400 -0.116 0.000 0.854 32 E CB 0.946 30.481 29.700 -0.274 0.000 1.051 32 E HN 0.907 nan 8.360 nan 0.000 0.409 33 K N 0.963 121.331 120.400 -0.053 0.000 2.354 33 K HA 0.438 4.758 4.320 -0.000 0.000 0.194 33 K C 0.853 177.500 176.600 0.078 0.000 1.045 33 K CA 0.960 57.283 56.287 0.061 0.000 1.026 33 K CB -0.348 32.187 32.500 0.058 0.000 0.866 33 K HN 1.160 nan 8.250 nan 0.000 0.530 34 V N -0.842 119.030 119.914 -0.071 0.000 2.398 34 V HA 0.796 4.916 4.120 -0.000 0.000 0.286 34 V C -0.948 175.037 176.094 -0.181 0.000 1.026 34 V CA -1.436 60.859 62.300 -0.009 0.000 0.868 34 V CB 0.274 32.104 31.823 0.012 0.000 0.982 34 V HN 0.280 nan 8.190 nan 0.000 0.443 35 Y N 1.882 122.227 120.300 0.075 0.000 2.536 35 Y HA 0.668 5.218 4.550 -0.000 0.000 0.347 35 Y C 0.097 176.048 175.900 0.085 0.000 1.000 35 Y CA -1.143 57.000 58.100 0.071 0.000 1.051 35 Y CB 2.438 40.941 38.460 0.072 0.000 1.259 35 Y HN 0.535 nan 8.280 nan 0.000 0.468 36 V N 2.363 122.406 119.914 0.216 0.000 2.389 36 V HA 0.053 4.173 4.120 -0.000 0.000 0.264 36 V C 0.889 177.074 176.094 0.151 0.000 1.049 36 V CA 0.195 62.584 62.300 0.150 0.000 0.932 36 V CB 0.309 32.182 31.823 0.083 0.000 1.011 36 V HN 1.106 nan 8.190 nan 0.000 0.475 37 T N 1.347 115.999 114.554 0.163 0.000 2.737 37 T HA -0.076 4.274 4.350 -0.000 0.000 0.265 37 T C 0.506 175.206 174.700 0.001 0.000 1.038 37 T CA 1.389 63.542 62.100 0.089 0.000 1.144 37 T CB -0.051 68.903 68.868 0.144 0.000 0.866 37 T HN 0.790 nan 8.240 nan 0.000 0.434 38 D N -1.248 119.177 120.400 0.043 0.000 2.768 38 D HA 0.434 5.074 4.640 -0.000 0.000 0.327 38 D C 1.234 177.566 176.300 0.053 0.000 1.302 38 D CA 0.126 54.146 54.000 0.034 0.000 0.897 38 D CB 0.630 41.447 40.800 0.029 0.000 1.420 38 D HN 0.170 nan 8.370 nan 0.000 0.494 39 E N -0.408 119.829 120.200 0.061 0.000 2.113 39 E HA -0.222 4.128 4.350 -0.000 0.000 0.210 39 E C 0.791 177.266 176.600 -0.208 0.000 1.040 39 E CA 2.053 58.440 56.400 -0.022 0.000 0.847 39 E CB -1.135 28.669 29.700 0.173 0.000 0.755 39 E HN 0.531 nan 8.360 nan 0.000 0.459 40 Y N 0.144 120.503 120.300 0.098 0.000 2.781 40 Y HA 0.475 5.025 4.550 -0.000 0.000 0.326 40 Y C 0.370 176.376 175.900 0.176 0.000 1.019 40 Y CA 0.237 58.416 58.100 0.131 0.000 1.372 40 Y CB 0.556 39.111 38.460 0.158 0.000 1.260 40 Y HN 0.419 nan 8.280 nan 0.000 0.546 41 S N -0.541 115.301 115.700 0.236 0.000 2.633 41 S HA 0.916 5.386 4.470 -0.000 0.000 0.271 41 S C -1.166 173.574 174.600 0.234 0.000 1.112 41 S CA -0.345 58.030 58.200 0.292 0.000 0.828 41 S CB 1.181 64.652 63.200 0.452 0.000 1.086 41 S HN 0.564 nan 8.310 nan 0.000 0.461 42 A N 0.345 123.328 122.820 0.270 0.000 2.564 42 A HA 1.049 5.369 4.320 -0.000 0.000 0.291 42 A C -0.876 176.869 177.584 0.269 0.000 1.102 42 A CA -0.442 51.742 52.037 0.246 0.000 0.660 42 A CB 0.453 19.560 19.000 0.179 0.000 1.283 42 A HN 2.543 nan 8.150 nan 0.000 0.430 43 A N -0.838 122.134 122.820 0.253 0.000 2.604 43 A HA 0.858 5.178 4.320 -0.000 0.000 0.295 43 A C -0.246 177.460 177.584 0.204 0.000 1.067 43 A CA 0.018 52.185 52.037 0.217 0.000 0.683 43 A CB 1.251 20.360 19.000 0.181 0.000 1.281 43 A HN 2.364 nan 8.150 nan 0.000 0.407 44 G N 0.171 109.071 108.800 0.167 0.000 2.461 44 G HA2 0.682 4.642 3.960 -0.000 0.000 0.323 44 G HA3 0.682 4.642 3.960 -0.000 0.000 0.323 44 G C -0.846 174.128 174.900 0.123 0.000 1.229 44 G CA -0.458 44.734 45.100 0.154 0.000 0.941 44 G HN 1.231 nan 8.290 nan 0.000 0.477 45 I N -0.023 120.617 120.570 0.116 0.000 2.433 45 I HA 0.821 4.991 4.170 -0.000 0.000 0.292 45 I C 0.088 176.245 176.117 0.067 0.000 1.001 45 I CA -2.351 58.990 61.300 0.069 0.000 1.119 45 I CB 1.668 39.690 38.000 0.035 0.000 1.289 45 I HN 0.577 nan 8.210 nan 0.000 0.438 46 A N 3.729 126.580 122.820 0.052 0.000 2.331 46 A HA 1.047 5.367 4.320 -0.000 0.000 0.320 46 A C 0.177 177.781 177.584 0.032 0.000 1.138 46 A CA 0.164 52.228 52.037 0.045 0.000 0.790 46 A CB 0.794 19.821 19.000 0.046 0.000 1.206 46 A HN 1.827 nan 8.150 nan 0.000 0.470 47 G N -0.096 108.720 108.800 0.027 0.000 2.302 47 G HA2 0.338 4.298 3.960 -0.000 0.000 0.264 47 G HA3 0.338 4.298 3.960 -0.000 0.000 0.264 47 G C -0.378 174.533 174.900 0.018 0.000 1.335 47 G CA -0.166 44.945 45.100 0.019 0.000 0.982 47 G HN 1.086 nan 8.290 nan 0.000 0.473 48 T N 2.093 116.654 114.554 0.012 0.000 2.708 48 T HA 0.394 4.744 4.350 -0.000 0.000 0.271 48 T C 1.859 176.568 174.700 0.015 0.000 0.985 48 T CA 1.151 63.258 62.100 0.011 0.000 1.229 48 T CB 0.806 69.678 68.868 0.006 0.000 0.934 48 T HN 1.608 nan 8.240 nan 0.000 0.522 49 A N 4.827 127.660 122.820 0.021 0.000 1.881 49 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 49 A C 2.563 180.160 177.584 0.022 0.000 1.215 49 A CA 2.277 54.332 52.037 0.030 0.000 0.648 49 A CB -1.466 17.554 19.000 0.033 0.000 0.832 49 A HN 0.888 nan 8.150 nan 0.000 0.455 50 G N -0.196 108.614 108.800 0.016 0.000 2.491 50 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.218 50 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.218 50 G C 1.357 176.259 174.900 0.002 0.000 1.180 50 G CA 1.254 46.360 45.100 0.010 0.000 0.774 50 G HN 0.403 nan 8.290 nan 0.000 0.562 51 I N 1.819 122.389 120.570 0.000 0.000 2.454 51 I HA -0.068 4.102 4.170 -0.000 0.000 0.254 51 I C 3.095 179.203 176.117 -0.014 0.000 1.156 51 I CA 1.023 62.318 61.300 -0.007 0.000 1.433 51 I CB -1.230 36.765 38.000 -0.008 0.000 1.082 51 I HN 0.272 nan 8.210 nan 0.000 0.432 52 A N 0.666 123.482 122.820 -0.008 0.000 2.016 52 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 52 A C 2.164 179.730 177.584 -0.030 0.000 1.162 52 A CA 0.647 52.676 52.037 -0.012 0.000 0.662 52 A CB -0.219 18.789 19.000 0.014 0.000 0.812 52 A HN 0.171 nan 8.150 nan 0.000 0.450 53 I N 0.256 120.809 120.570 -0.029 0.000 2.086 53 I HA -0.158 4.013 4.170 -0.000 0.000 0.233 53 I C 3.000 179.056 176.117 -0.102 0.000 1.060 53 I CA 1.727 62.978 61.300 -0.081 0.000 1.326 53 I CB -1.819 36.158 38.000 -0.037 0.000 1.067 53 I HN 0.523 nan 8.210 nan 0.000 0.398 54 E N 0.966 121.133 120.200 -0.054 0.000 2.169 54 E HA -0.294 4.056 4.350 -0.000 0.000 0.202 54 E C 2.171 178.755 176.600 -0.028 0.000 1.016 54 E CA 2.069 58.448 56.400 -0.035 0.000 0.817 54 E CB -1.349 28.345 29.700 -0.010 0.000 0.736 54 E HN 0.470 nan 8.360 nan 0.000 0.462 55 L N -0.259 120.944 121.223 -0.034 0.000 2.083 55 L HA -0.018 4.322 4.340 -0.000 0.000 0.209 55 L C 2.690 179.554 176.870 -0.009 0.000 1.083 55 L CA 2.068 56.893 54.840 -0.025 0.000 0.752 55 L CB -0.257 41.770 42.059 -0.053 0.000 0.899 55 L HN 0.271 nan 8.230 nan 0.000 0.433 56 V N 0.010 119.896 119.914 -0.048 0.000 2.379 56 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 56 V C 2.844 178.947 176.094 0.015 0.000 1.044 56 V CA 1.933 64.232 62.300 -0.002 0.000 1.036 56 V CB -0.432 31.330 31.823 -0.102 0.000 0.664 56 V HN 0.668 nan 8.190 nan 0.000 0.453 57 R N -0.409 120.033 120.500 -0.097 0.000 2.096 57 R HA -0.216 4.124 4.340 -0.000 0.000 0.240 57 R C 2.281 178.575 176.300 -0.011 0.000 1.139 57 R CA 2.509 58.558 56.100 -0.085 0.000 0.952 57 R CB -0.574 29.668 30.300 -0.096 0.000 0.854 57 R HN 0.530 nan 8.270 nan 0.000 0.436 58 L N 0.441 121.688 121.223 0.041 0.000 2.083 58 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 58 L C 2.151 179.109 176.870 0.146 0.000 1.083 58 L CA 1.545 56.448 54.840 0.106 0.000 0.752 58 L CB -0.589 41.548 42.059 0.130 0.000 0.899 58 L HN 0.215 nan 8.230 nan 0.000 0.433 59 F N 0.396 120.337 119.950 -0.014 0.000 2.102 59 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 59 F C 2.290 178.088 175.800 -0.003 0.000 1.105 59 F CA 1.149 59.141 58.000 -0.013 0.000 1.239 59 F CB -1.020 37.955 39.000 -0.042 0.000 0.991 59 F HN 0.162 nan 8.300 nan 0.000 0.474 60 A N 0.430 123.178 122.820 -0.120 0.000 1.852 60 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 60 A C 2.382 179.843 177.584 -0.206 0.000 1.215 60 A CA 2.886 54.792 52.037 -0.218 0.000 0.641 60 A CB -1.548 17.396 19.000 -0.093 0.000 0.838 60 A HN 0.267 nan 8.150 nan 0.000 0.450 61 V N 0.281 120.108 119.914 -0.146 0.000 2.317 61 V HA -0.293 3.827 4.120 -0.000 0.000 0.251 61 V C 2.649 178.668 176.094 -0.125 0.000 1.065 61 V CA 2.356 64.535 62.300 -0.202 0.000 1.049 61 V CB -0.844 30.762 31.823 -0.362 0.000 0.651 61 V HN 0.591 nan 8.190 nan 0.000 0.450 62 E N -0.102 120.084 120.200 -0.023 0.000 2.118 62 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 62 E C 2.121 178.739 176.600 0.029 0.000 0.992 62 E CA 1.457 57.912 56.400 0.091 0.000 0.804 62 E CB -0.156 29.620 29.700 0.127 0.000 0.741 62 E HN 0.577 nan 8.360 nan 0.000 0.458 63 L N 0.083 121.210 121.223 -0.159 0.000 1.982 63 L HA -0.133 4.207 4.340 -0.000 0.000 0.206 63 L C 2.685 179.557 176.870 0.003 0.000 1.078 63 L CA 1.230 55.978 54.840 -0.152 0.000 0.749 63 L CB -0.622 41.223 42.059 -0.357 0.000 0.894 63 L HN 0.117 nan 8.230 nan 0.000 0.436 64 E N -0.576 119.602 120.200 -0.037 0.000 2.114 64 E HA -0.336 4.014 4.350 -0.000 0.000 0.199 64 E C 2.229 178.853 176.600 0.041 0.000 1.008 64 E CA 1.572 57.970 56.400 -0.003 0.000 0.810 64 E CB -0.095 29.578 29.700 -0.045 0.000 0.739 64 E HN 0.425 nan 8.360 nan 0.000 0.456 65 H N -0.790 118.259 119.070 -0.035 0.000 2.357 65 H HA -0.181 4.375 4.556 -0.000 0.000 0.301 65 H C 1.899 177.271 175.328 0.073 0.000 1.082 65 H CA 1.765 57.809 56.048 -0.006 0.000 1.342 65 H CB -0.281 29.480 29.762 -0.000 0.000 1.389 65 H HN 0.339 nan 8.280 nan 0.000 0.511 66 Y N 1.521 121.896 120.300 0.126 0.000 2.333 66 Y HA -0.154 4.396 4.550 -0.000 0.000 0.290 66 Y C 2.650 178.542 175.900 -0.013 0.000 1.144 66 Y CA 1.854 59.999 58.100 0.075 0.000 1.228 66 Y CB -0.016 38.491 38.460 0.078 0.000 0.985 66 Y HN 0.329 nan 8.280 nan 0.000 0.542 67 E N 0.169 120.460 120.200 0.152 0.000 2.005 67 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 67 E C 2.092 178.636 176.600 -0.093 0.000 0.987 67 E CA 1.043 57.473 56.400 0.051 0.000 0.814 67 E CB -0.072 29.672 29.700 0.073 0.000 0.772 67 E HN 0.338 nan 8.360 nan 0.000 0.453 68 K N 0.260 120.595 120.400 -0.108 0.000 2.163 68 K HA -0.221 4.099 4.320 -0.000 0.000 0.210 68 K C 2.090 178.562 176.600 -0.213 0.000 1.048 68 K CA 1.422 57.616 56.287 -0.155 0.000 0.928 68 K CB -0.178 32.212 32.500 -0.183 0.000 0.716 68 K HN 0.304 nan 8.250 nan 0.000 0.459 69 I N 0.944 121.333 120.570 -0.303 0.000 2.339 69 I HA -0.132 4.038 4.170 -0.000 0.000 0.245 69 I C 2.053 178.004 176.117 -0.276 0.000 1.096 69 I CA 1.215 62.334 61.300 -0.302 0.000 1.408 69 I CB -0.787 37.007 38.000 -0.345 0.000 1.092 69 I HN 0.118 nan 8.210 nan 0.000 0.423 70 E N 0.378 120.341 120.200 -0.395 0.000 2.371 70 E HA 0.039 4.389 4.350 -0.000 0.000 0.194 70 E C 1.805 178.289 176.600 -0.193 0.000 1.012 70 E CA 0.836 57.015 56.400 -0.369 0.000 0.860 70 E CB 0.150 29.440 29.700 -0.684 0.000 0.811 70 E HN 0.566 nan 8.360 nan 0.000 0.502 71 G N 0.742 109.451 108.800 -0.152 0.000 2.320 71 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.242 71 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.242 71 G C 0.678 175.558 174.900 -0.032 0.000 1.033 71 G CA 0.633 45.685 45.100 -0.078 0.000 0.620 71 G HN 0.331 nan 8.290 nan 0.000 0.517 72 V N -1.932 117.976 119.914 -0.011 0.000 3.234 72 V HA 1.000 5.120 4.120 -0.000 0.000 0.317 72 V C -2.366 173.801 176.094 0.121 0.000 1.147 72 V CA -1.631 60.698 62.300 0.047 0.000 1.037 72 V CB 2.083 33.941 31.823 0.058 0.000 1.148 72 V HN 0.290 nan 8.190 nan 0.000 0.455 73 P HA 0.511 nan 4.420 nan 0.000 0.288 73 P C -0.993 176.421 177.300 0.190 0.000 1.297 73 P CA -0.909 62.302 63.100 0.185 0.000 0.864 73 P CB 1.958 33.729 31.700 0.119 0.000 1.237 74 L N 0.178 121.449 121.223 0.080 0.000 2.436 74 L HA 0.221 4.561 4.340 -0.000 0.000 0.265 74 L C 1.233 178.106 176.870 0.005 0.000 1.168 74 L CA -0.129 54.660 54.840 -0.085 0.000 0.815 74 L CB 0.241 42.110 42.059 -0.316 0.000 1.109 74 L HN 0.393 nan 8.230 nan 0.000 0.462 75 T N 0.924 115.478 114.554 0.000 0.000 2.724 75 T HA -0.110 4.240 4.350 -0.000 0.000 0.324 75 T C 0.728 175.487 174.700 0.098 0.000 1.071 75 T CA 0.062 62.194 62.100 0.054 0.000 1.061 75 T CB 0.346 69.234 68.868 0.033 0.000 0.990 75 T HN 0.462 nan 8.240 nan 0.000 0.543 76 F N 0.701 120.653 119.950 0.004 0.000 2.234 76 F HA 0.039 4.566 4.527 -0.000 0.000 0.296 76 F C 1.778 177.599 175.800 0.035 0.000 1.089 76 F CA 1.119 59.139 58.000 0.034 0.000 1.343 76 F CB -0.329 38.686 39.000 0.025 0.000 1.040 76 F HN 0.534 nan 8.300 nan 0.000 0.498 77 D N -0.048 120.383 120.400 0.053 0.000 2.351 77 D HA -0.030 4.610 4.640 -0.000 0.000 0.216 77 D C 2.299 178.535 176.300 -0.107 0.000 0.968 77 D CA 1.175 55.143 54.000 -0.053 0.000 0.899 77 D CB -0.403 40.409 40.800 0.020 0.000 0.907 77 D HN 0.451 nan 8.370 nan 0.000 0.514 78 G N 0.806 109.548 108.800 -0.098 0.000 2.518 78 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.213 78 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.213 78 G C 1.371 176.207 174.900 -0.106 0.000 1.226 78 G CA 0.114 45.149 45.100 -0.108 0.000 0.822 78 G HN 0.151 nan 8.290 nan 0.000 0.546 79 K N 0.929 121.266 120.400 -0.105 0.000 2.163 79 K HA -0.194 4.125 4.320 -0.000 0.000 0.210 79 K C 2.735 179.365 176.600 0.049 0.000 1.048 79 K CA 1.448 57.755 56.287 0.032 0.000 0.928 79 K CB -0.296 32.216 32.500 0.020 0.000 0.716 79 K HN 0.286 nan 8.250 nan 0.000 0.459 80 A N 1.697 124.384 122.820 -0.223 0.000 1.872 80 A HA -0.170 4.150 4.320 -0.000 0.000 0.214 80 A C 2.077 179.638 177.584 -0.039 0.000 1.187 80 A CA 1.412 53.347 52.037 -0.169 0.000 0.614 80 A CB -0.556 18.261 19.000 -0.306 0.000 0.826 80 A HN 0.260 nan 8.150 nan 0.000 0.442 81 N N -0.394 118.268 118.700 -0.063 0.000 2.205 81 N HA -0.144 4.596 4.740 -0.000 0.000 0.186 81 N C 1.879 177.381 175.510 -0.013 0.000 1.015 81 N CA 0.844 53.874 53.050 -0.033 0.000 0.862 81 N CB -0.266 38.193 38.487 -0.047 0.000 0.986 81 N HN 0.299 nan 8.380 nan 0.000 0.429 82 R N 0.755 121.259 120.500 0.008 0.000 2.057 82 R HA -0.007 4.333 4.340 -0.000 0.000 0.229 82 R C 2.225 178.515 176.300 -0.017 0.000 1.136 82 R CA 0.226 56.356 56.100 0.050 0.000 0.952 82 R CB -1.094 29.302 30.300 0.160 0.000 0.848 82 R HN 0.308 nan 8.270 nan 0.000 0.430 83 L N 0.692 121.815 121.223 -0.166 0.000 2.081 83 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 83 L C 2.285 178.897 176.870 -0.430 0.000 1.080 83 L CA 1.721 56.198 54.840 -0.604 0.000 0.754 83 L CB -0.496 40.928 42.059 -1.058 0.000 0.893 83 L HN 0.173 nan 8.230 nan 0.000 0.433 84 A N -1.451 121.271 122.820 -0.163 0.000 1.902 84 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 84 A C 2.463 180.014 177.584 -0.054 0.000 1.181 84 A CA 1.958 53.995 52.037 -0.001 0.000 0.623 84 A CB -0.726 18.376 19.000 0.170 0.000 0.818 84 A HN 0.450 nan 8.150 nan 0.000 0.443 85 S N -0.819 114.853 115.700 -0.046 0.000 2.359 85 S HA -0.186 4.284 4.470 -0.000 0.000 0.224 85 S C 2.084 176.653 174.600 -0.051 0.000 1.035 85 S CA 1.857 60.038 58.200 -0.033 0.000 1.018 85 S CB -0.411 62.781 63.200 -0.013 0.000 0.876 85 S HN 0.554 nan 8.310 nan 0.000 0.448 86 M N 0.282 119.837 119.600 -0.075 0.000 2.202 86 M HA -0.104 4.376 4.480 -0.000 0.000 0.262 86 M C 1.975 178.215 176.300 -0.101 0.000 1.063 86 M CA 1.080 56.333 55.300 -0.077 0.000 1.097 86 M CB -0.356 32.194 32.600 -0.083 0.000 1.382 86 M HN 0.225 nan 8.290 nan 0.000 0.413 87 V N -0.301 119.526 119.914 -0.145 0.000 2.346 87 V HA -0.219 3.901 4.120 -0.000 0.000 0.244 87 V C 2.298 178.358 176.094 -0.057 0.000 1.037 87 V CA 1.718 63.944 62.300 -0.125 0.000 1.029 87 V CB -0.622 31.099 31.823 -0.169 0.000 0.663 87 V HN 0.450 nan 8.190 nan 0.000 0.454 88 R N 0.363 120.839 120.500 -0.039 0.000 2.139 88 R HA -0.160 4.180 4.340 -0.000 0.000 0.243 88 R C 2.183 178.472 176.300 -0.019 0.000 1.145 88 R CA 1.754 57.845 56.100 -0.016 0.000 0.976 88 R CB -0.649 29.645 30.300 -0.010 0.000 0.866 88 R HN 0.547 nan 8.270 nan 0.000 0.449 89 G N -0.130 108.653 108.800 -0.029 0.000 2.422 89 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.218 89 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.218 89 G C 1.221 176.108 174.900 -0.023 0.000 1.140 89 G CA 0.773 45.858 45.100 -0.025 0.000 0.775 89 G HN 0.438 nan 8.290 nan 0.000 0.545 90 N N 0.195 118.879 118.700 -0.027 0.000 2.463 90 N HA 0.015 4.755 4.740 -0.000 0.000 0.181 90 N C 2.018 177.520 175.510 -0.014 0.000 1.078 90 N CA -0.022 53.015 53.050 -0.023 0.000 0.902 90 N CB -0.173 38.296 38.487 -0.030 0.000 0.970 90 N HN 0.131 nan 8.380 nan 0.000 0.451 91 L N 0.317 121.534 121.223 -0.011 0.000 2.103 91 L HA -0.177 4.163 4.340 -0.000 0.000 0.215 91 L C 1.784 178.652 176.870 -0.003 0.000 1.080 91 L CA 2.298 57.137 54.840 -0.003 0.000 0.764 91 L CB -1.636 40.424 42.059 0.001 0.000 0.890 91 L HN 0.369 nan 8.230 nan 0.000 0.435 92 G N -0.639 108.157 108.800 -0.007 0.000 2.514 92 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.217 92 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.217 92 G C 1.664 176.561 174.900 -0.005 0.000 1.198 92 G CA 1.387 46.483 45.100 -0.006 0.000 0.780 92 G HN 0.629 nan 8.290 nan 0.000 0.565 93 A N 0.898 123.714 122.820 -0.007 0.000 2.019 93 A HA 0.282 4.602 4.320 -0.000 0.000 0.219 93 A C 2.771 180.354 177.584 -0.003 0.000 1.164 93 A CA 2.167 54.201 52.037 -0.005 0.000 0.644 93 A CB -0.660 18.335 19.000 -0.007 0.000 0.805 93 A HN 0.835 nan 8.150 nan 0.000 0.449 94 A N -0.183 122.636 122.820 -0.002 0.000 1.851 94 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 94 A C 2.038 179.624 177.584 0.003 0.000 1.195 94 A CA 1.720 53.758 52.037 0.001 0.000 0.622 94 A CB -0.576 18.426 19.000 0.004 0.000 0.831 94 A HN 0.488 nan 8.150 nan 0.000 0.444 95 M N -0.316 119.286 119.600 0.003 0.000 2.800 95 M HA -0.078 4.402 4.480 -0.000 0.000 0.235 95 M C 0.728 177.029 176.300 0.001 0.000 1.057 95 M CA 0.807 56.108 55.300 0.003 0.000 1.066 95 M CB -0.137 32.465 32.600 0.002 0.000 1.558 95 M HN 0.468 nan 8.290 nan 0.000 0.551 96 Q N -1.307 118.493 119.800 0.001 0.000 2.084 96 Q HA 0.229 4.569 4.340 -0.000 0.000 0.230 96 Q C 1.023 177.024 176.000 0.001 0.000 0.806 96 Q CA 0.238 56.041 55.803 0.000 0.000 1.083 96 Q CB 1.322 30.059 28.738 -0.001 0.000 1.208 96 Q HN 0.650 nan 8.270 nan 0.000 0.462 97 G N 1.049 109.850 108.800 0.002 0.000 2.579 97 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.222 97 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.222 97 G C 0.500 175.402 174.900 0.003 0.000 1.201 97 G CA -0.126 44.976 45.100 0.003 0.000 0.710 97 G HN 0.341 nan 8.290 nan 0.000 0.516 98 L N 2.416 123.640 121.223 0.002 0.000 3.053 98 L HA 0.501 4.841 4.340 -0.000 0.000 0.244 98 L C 1.464 178.334 176.870 0.001 0.000 1.430 98 L CA 0.197 55.038 54.840 0.001 0.000 1.143 98 L CB -0.893 41.166 42.059 -0.000 0.000 1.539 98 L HN 0.605 nan 8.230 nan 0.000 0.442 99 A N 0.838 123.659 122.820 0.003 0.000 2.257 99 A HA 0.760 5.080 4.320 -0.000 0.000 0.289 99 A C -0.053 177.532 177.584 0.003 0.000 1.095 99 A CA -0.337 51.702 52.037 0.003 0.000 0.836 99 A CB 1.190 20.195 19.000 0.008 0.000 1.111 99 A HN 0.224 nan 8.150 nan 0.000 0.497 100 V N -2.295 117.619 119.914 -0.001 0.000 2.969 100 V HA 0.738 4.858 4.120 -0.000 0.000 0.304 100 V C -0.993 175.098 176.094 -0.005 0.000 1.192 100 V CA -0.733 61.565 62.300 -0.003 0.000 0.962 100 V CB 1.041 32.855 31.823 -0.017 0.000 1.045 100 V HN 0.867 nan 8.190 nan 0.000 0.428 101 V N 4.078 123.998 119.914 0.010 0.000 2.686 101 V HA 0.765 4.885 4.120 -0.000 0.000 0.306 101 V C -2.501 173.611 176.094 0.031 0.000 1.065 101 V CA -1.111 61.206 62.300 0.029 0.000 0.894 101 V CB 2.611 34.480 31.823 0.077 0.000 1.004 101 V HN 0.954 nan 8.190 nan 0.000 0.424 102 P HA 0.628 nan 4.420 nan 0.000 0.290 102 P C -1.656 175.750 177.300 0.177 0.000 1.302 102 P CA -0.862 62.249 63.100 0.019 0.000 0.893 102 P CB 2.981 34.578 31.700 -0.172 0.000 1.272 103 L N 0.983 122.311 121.223 0.175 0.000 2.409 103 L HA 0.462 4.802 4.340 -0.000 0.000 0.272 103 L C -1.188 175.819 176.870 0.228 0.000 0.980 103 L CA -1.089 53.894 54.840 0.239 0.000 0.826 103 L CB 1.901 44.088 42.059 0.212 0.000 1.268 103 L HN 0.253 nan 8.230 nan 0.000 0.407 104 L N 6.199 127.594 121.223 0.287 0.000 2.341 104 L HA 0.740 5.080 4.340 -0.000 0.000 0.278 104 L C -0.706 176.379 176.870 0.358 0.000 1.005 104 L CA -0.365 54.657 54.840 0.302 0.000 0.818 104 L CB 1.890 44.130 42.059 0.301 0.000 1.259 104 L HN 0.342 nan 8.230 nan 0.000 0.418 105 V N 1.551 121.683 119.914 0.363 0.000 3.040 105 V HA 1.129 5.249 4.120 -0.000 0.000 0.312 105 V C -0.259 176.027 176.094 0.321 0.000 1.115 105 V CA 0.005 62.485 62.300 0.300 0.000 0.998 105 V CB 1.365 33.298 31.823 0.184 0.000 1.042 105 V HN 1.090 nan 8.190 nan 0.000 0.433 106 G N 0.292 109.109 108.800 0.029 0.000 2.411 106 G HA2 0.431 4.391 3.960 -0.000 0.000 0.295 106 G HA3 0.431 4.391 3.960 -0.000 0.000 0.295 106 G C -2.444 172.312 174.900 -0.239 0.000 1.542 106 G CA -0.691 44.386 45.100 -0.040 0.000 0.814 106 G HN 1.304 nan 8.290 nan 0.000 0.557 107 Y N 1.679 121.904 120.300 -0.124 0.000 2.477 107 Y HA 0.450 5.000 4.550 -0.000 0.000 0.349 107 Y C 0.238 176.058 175.900 -0.132 0.000 0.977 107 Y CA -0.868 57.174 58.100 -0.097 0.000 1.214 107 Y CB 1.224 39.744 38.460 0.101 0.000 1.124 107 Y HN 0.432 nan 8.280 nan 0.000 0.521 108 D N 5.959 126.029 120.400 -0.549 0.000 2.398 108 D HA 0.003 4.643 4.640 -0.000 0.000 0.250 108 D C 0.672 176.739 176.300 -0.389 0.000 1.287 108 D CA 0.191 53.950 54.000 -0.401 0.000 0.992 108 D CB 0.394 40.971 40.800 -0.371 0.000 1.071 108 D HN 0.605 nan 8.370 nan 0.000 0.514 109 L N 2.529 123.617 121.223 -0.225 0.000 2.450 109 L HA -0.105 4.235 4.340 -0.000 0.000 0.225 109 L C 1.381 178.169 176.870 -0.136 0.000 1.145 109 L CA 1.314 56.048 54.840 -0.175 0.000 0.801 109 L CB -0.317 41.632 42.059 -0.183 0.000 0.924 109 L HN 0.447 nan 8.230 nan 0.000 0.447 110 D N -0.951 119.376 120.400 -0.122 0.000 2.462 110 D HA 0.248 4.888 4.640 -0.000 0.000 0.221 110 D C 0.587 176.832 176.300 -0.092 0.000 1.173 110 D CA 0.117 54.069 54.000 -0.078 0.000 0.831 110 D CB 0.723 41.503 40.800 -0.033 0.000 1.001 110 D HN 0.208 nan 8.370 nan 0.000 0.499 111 A N 0.615 123.342 122.820 -0.154 0.000 2.327 111 A HA 0.446 4.766 4.320 -0.000 0.000 0.283 111 A C 1.229 178.747 177.584 -0.110 0.000 1.127 111 A CA 0.287 52.237 52.037 -0.145 0.000 0.810 111 A CB 0.575 19.440 19.000 -0.224 0.000 1.066 111 A HN 0.216 nan 8.150 nan 0.000 0.492 112 D N 1.202 121.557 120.400 -0.075 0.000 2.087 112 D HA 0.125 4.765 4.640 -0.000 0.000 0.192 112 D C 0.865 177.136 176.300 -0.048 0.000 0.993 112 D CA 1.691 55.660 54.000 -0.051 0.000 0.828 112 D CB -0.893 39.885 40.800 -0.036 0.000 0.968 112 D HN 1.019 nan 8.370 nan 0.000 0.448 113 D N -0.430 119.938 120.400 -0.052 0.000 2.468 113 D HA 0.516 5.156 4.640 -0.000 0.000 0.218 113 D C 0.936 177.203 176.300 -0.054 0.000 1.155 113 D CA 0.626 54.603 54.000 -0.038 0.000 0.924 113 D CB -0.617 40.167 40.800 -0.027 0.000 1.029 113 D HN 0.680 nan 8.370 nan 0.000 0.515 114 E N -0.091 120.085 120.200 -0.039 0.000 2.526 114 E HA 0.108 4.458 4.350 -0.000 0.000 0.205 114 E C 2.114 178.738 176.600 0.040 0.000 1.104 114 E CA 1.400 57.786 56.400 -0.022 0.000 0.899 114 E CB -1.133 28.610 29.700 0.072 0.000 0.838 114 E HN 0.840 nan 8.360 nan 0.000 0.564 115 S N -0.388 115.320 115.700 0.014 0.000 2.388 115 S HA 0.306 4.776 4.470 -0.000 0.000 0.223 115 S C 2.165 176.772 174.600 0.012 0.000 1.034 115 S CA 1.189 59.409 58.200 0.033 0.000 0.963 115 S CB 0.023 63.237 63.200 0.024 0.000 0.827 115 S HN 0.810 nan 8.310 nan 0.000 0.481 116 R N 0.868 121.350 120.500 -0.030 0.000 2.791 116 R HA 0.799 5.139 4.340 -0.000 0.000 0.357 116 R C 1.266 177.490 176.300 -0.127 0.000 1.173 116 R CA 0.535 56.602 56.100 -0.055 0.000 1.060 116 R CB -1.311 28.965 30.300 -0.039 0.000 1.406 116 R HN 0.637 nan 8.270 nan 0.000 0.580 117 A N -0.176 122.532 122.820 -0.187 0.000 2.206 117 A HA 0.336 4.656 4.320 -0.000 0.000 0.211 117 A C 1.496 178.836 177.584 -0.407 0.000 1.158 117 A CA 0.706 52.498 52.037 -0.408 0.000 0.761 117 A CB -0.085 18.425 19.000 -0.815 0.000 0.801 117 A HN 0.723 nan 8.150 nan 0.000 0.473 118 G N -0.322 108.346 108.800 -0.220 0.000 2.467 118 G HA2 0.520 4.480 3.960 -0.000 0.000 0.257 118 G HA3 0.520 4.480 3.960 -0.000 0.000 0.257 118 G C -0.128 174.641 174.900 -0.218 0.000 1.227 118 G CA -0.499 44.485 45.100 -0.194 0.000 0.835 118 G HN 0.438 nan 8.290 nan 0.000 0.556 119 R N 0.128 120.474 120.500 -0.258 0.000 2.774 119 R HA 0.558 4.898 4.340 -0.000 0.000 0.272 119 R C -1.168 175.108 176.300 -0.041 0.000 1.000 119 R CA -0.828 55.154 56.100 -0.197 0.000 0.906 119 R CB 2.427 32.513 30.300 -0.356 0.000 1.227 119 R HN 0.422 nan 8.270 nan 0.000 0.468 120 I N 1.785 122.386 120.570 0.051 0.000 2.499 120 I HA 0.377 4.547 4.170 -0.000 0.000 0.288 120 I C -0.970 175.209 176.117 0.104 0.000 1.048 120 I CA -0.951 60.416 61.300 0.112 0.000 1.062 120 I CB 2.311 40.359 38.000 0.079 0.000 1.238 120 I HN 0.184 nan 8.210 nan 0.000 0.426 121 V N 4.833 124.835 119.914 0.145 0.000 2.604 121 V HA 0.575 4.695 4.120 -0.000 0.000 0.305 121 V C -0.004 176.056 176.094 -0.056 0.000 1.043 121 V CA -0.457 61.840 62.300 -0.005 0.000 0.888 121 V CB 2.039 33.851 31.823 -0.019 0.000 0.995 121 V HN 0.862 nan 8.190 nan 0.000 0.429 122 S N 3.601 119.166 115.700 -0.225 0.000 2.689 122 S HA 0.894 5.364 4.470 -0.000 0.000 0.306 122 S C -1.357 173.083 174.600 -0.267 0.000 1.104 122 S CA -0.625 57.519 58.200 -0.095 0.000 0.973 122 S CB 1.942 65.017 63.200 -0.209 0.000 1.121 122 S HN 0.457 nan 8.310 nan 0.000 0.523 123 Y N -0.670 119.712 120.300 0.137 0.000 2.638 123 Y HA 0.573 5.123 4.550 -0.000 0.000 0.339 123 Y C 0.126 176.130 175.900 0.174 0.000 1.084 123 Y CA -0.913 57.294 58.100 0.178 0.000 1.068 123 Y CB 1.116 39.607 38.460 0.051 0.000 1.294 123 Y HN 0.651 nan 8.280 nan 0.000 0.480 124 D N -0.980 119.654 120.400 0.390 0.000 2.475 124 D HA 0.425 5.065 4.640 -0.000 0.000 0.286 124 D C 0.581 176.980 176.300 0.165 0.000 1.205 124 D CA -0.019 54.130 54.000 0.247 0.000 1.092 124 D CB 1.022 41.983 40.800 0.268 0.000 1.147 124 D HN 0.247 nan 8.370 nan 0.000 0.575 125 V N -0.439 119.539 119.914 0.107 0.000 3.455 125 V HA 0.011 4.131 4.120 -0.000 0.000 0.250 125 V C 1.758 177.884 176.094 0.053 0.000 1.230 125 V CA 0.406 62.745 62.300 0.064 0.000 1.105 125 V CB 0.397 32.247 31.823 0.044 0.000 0.850 125 V HN 0.454 nan 8.190 nan 0.000 0.461 126 V N -0.379 119.575 119.914 0.065 0.000 3.630 126 V HA 0.542 4.662 4.120 -0.000 0.000 0.273 126 V C 1.252 177.377 176.094 0.051 0.000 1.248 126 V CA 0.922 63.251 62.300 0.048 0.000 1.170 126 V CB -0.598 31.253 31.823 0.046 0.000 0.899 126 V HN 0.875 nan 8.190 nan 0.000 0.457 127 G N -0.634 108.214 108.800 0.080 0.000 2.165 127 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.226 127 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.226 127 G C 0.400 175.356 174.900 0.093 0.000 1.035 127 G CA -0.107 45.045 45.100 0.087 0.000 0.744 127 G HN 1.433 nan 8.290 nan 0.000 0.501 128 G N -0.979 107.891 108.800 0.116 0.000 2.448 128 G HA2 0.852 4.812 3.960 -0.000 0.000 0.285 128 G HA3 0.852 4.812 3.960 -0.000 0.000 0.285 128 G C -0.042 174.696 174.900 -0.271 0.000 1.176 128 G CA 0.565 45.609 45.100 -0.095 0.000 0.852 128 G HN 1.456 nan 8.290 nan 0.000 0.530 129 R N 0.367 120.463 120.500 -0.672 0.000 2.387 129 R HA 0.697 5.037 4.340 -0.000 0.000 0.314 129 R C -1.456 174.269 176.300 -0.958 0.000 0.958 129 R CA -0.755 54.880 56.100 -0.775 0.000 0.846 129 R CB 0.588 30.618 30.300 -0.450 0.000 1.147 129 R HN 0.689 nan 8.270 nan 0.000 0.447 130 Y N 0.476 120.505 120.300 -0.451 0.000 2.477 130 Y HA 0.438 4.988 4.550 -0.000 0.000 0.347 130 Y C 0.305 176.051 175.900 -0.258 0.000 0.981 130 Y CA -1.113 56.815 58.100 -0.286 0.000 1.033 130 Y CB 2.454 40.762 38.460 -0.254 0.000 1.245 130 Y HN 0.565 nan 8.280 nan 0.000 0.455 131 E N 1.647 121.829 120.200 -0.031 0.000 2.283 131 E HA 0.233 4.583 4.350 -0.000 0.000 0.278 131 E C 0.757 177.319 176.600 -0.063 0.000 1.027 131 E CA 0.433 56.809 56.400 -0.040 0.000 0.843 131 E CB 1.601 31.288 29.700 -0.022 0.000 1.062 131 E HN 0.987 nan 8.360 nan 0.000 0.401 132 E N 3.391 123.550 120.200 -0.070 0.000 2.001 132 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 132 E C 0.752 177.312 176.600 -0.067 0.000 1.002 132 E CA 1.632 57.974 56.400 -0.097 0.000 0.819 132 E CB -0.557 29.119 29.700 -0.042 0.000 0.769 132 E HN 0.648 nan 8.360 nan 0.000 0.454 133 R N -1.831 118.649 120.500 -0.033 0.000 3.516 133 R HA -0.136 4.204 4.340 -0.000 0.000 0.271 133 R C 0.508 176.800 176.300 -0.013 0.000 1.098 133 R CA 0.395 56.484 56.100 -0.019 0.000 0.732 133 R CB -2.161 28.127 30.300 -0.020 0.000 1.152 133 R HN 0.984 nan 8.270 nan 0.000 0.455 134 A N -1.699 121.117 122.820 -0.007 0.000 2.449 134 A HA 0.486 4.806 4.320 -0.000 0.000 0.238 134 A C 1.232 178.881 177.584 0.108 0.000 1.009 134 A CA 0.709 52.753 52.037 0.011 0.000 1.136 134 A CB 0.434 19.378 19.000 -0.094 0.000 1.152 134 A HN 0.864 nan 8.150 nan 0.000 0.469 135 G N -0.590 108.280 108.800 0.117 0.000 2.302 135 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.263 135 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.263 135 G C 0.194 175.284 174.900 0.317 0.000 0.995 135 G CA 1.414 46.637 45.100 0.205 0.000 0.622 135 G HN 2.229 nan 8.290 nan 0.000 0.538 136 Y N -2.842 117.517 120.300 0.099 0.000 2.609 136 Y HA 0.834 5.384 4.550 -0.000 0.000 0.336 136 Y C -0.627 175.391 175.900 0.196 0.000 1.129 136 Y CA -1.035 57.140 58.100 0.124 0.000 1.040 136 Y CB 1.035 39.551 38.460 0.093 0.000 1.310 136 Y HN 0.528 nan 8.280 nan 0.000 0.460 137 H N 0.754 119.880 119.070 0.092 0.000 2.917 137 H HA 0.855 5.411 4.556 -0.000 0.000 0.299 137 H C -1.797 173.591 175.328 0.101 0.000 1.418 137 H CA -0.034 56.013 56.048 -0.002 0.000 1.138 137 H CB 1.985 31.726 29.762 -0.036 0.000 1.830 137 H HN 1.252 nan 8.280 nan 0.000 0.514 138 A N 0.650 123.276 122.820 -0.323 0.000 2.601 138 A HA 0.678 4.998 4.320 -0.000 0.000 0.291 138 A C -1.520 175.990 177.584 -0.123 0.000 1.075 138 A CA -0.050 51.931 52.037 -0.094 0.000 0.671 138 A CB 0.808 19.781 19.000 -0.045 0.000 1.277 138 A HN 1.270 nan 8.150 nan 0.000 0.417 139 V N -2.134 117.783 119.914 0.006 0.000 3.012 139 V HA 1.027 5.147 4.120 -0.000 0.000 0.307 139 V C 0.072 176.181 176.094 0.026 0.000 1.166 139 V CA 0.231 62.550 62.300 0.031 0.000 0.974 139 V CB 0.963 32.845 31.823 0.099 0.000 1.040 139 V HN 2.940 nan 8.190 nan 0.000 0.428 140 G N 2.193 111.004 108.800 0.019 0.000 2.334 140 G HA2 0.262 4.222 3.960 -0.000 0.000 0.315 140 G HA3 0.262 4.222 3.960 -0.000 0.000 0.315 140 G C 0.336 175.238 174.900 0.005 0.000 1.284 140 G CA 0.294 45.404 45.100 0.015 0.000 0.985 140 G HN 1.849 nan 8.290 nan 0.000 0.504 141 S N -0.630 115.072 115.700 0.003 0.000 2.368 141 S HA 0.117 4.587 4.470 -0.000 0.000 0.224 141 S C 2.205 176.802 174.600 -0.005 0.000 1.029 141 S CA 2.010 60.209 58.200 -0.002 0.000 0.988 141 S CB -0.236 62.962 63.200 -0.003 0.000 0.838 141 S HN 1.909 nan 8.310 nan 0.000 0.462 142 G N 1.481 110.277 108.800 -0.007 0.000 3.233 142 G HA2 0.187 4.147 3.960 -0.000 0.000 0.227 142 G HA3 0.187 4.147 3.960 -0.000 0.000 0.227 142 G C 1.311 176.207 174.900 -0.007 0.000 1.175 142 G CA 0.446 45.542 45.100 -0.007 0.000 0.781 142 G HN 0.597 nan 8.290 nan 0.000 0.542 143 S N 0.810 116.502 115.700 -0.014 0.000 2.359 143 S HA -0.129 4.341 4.470 -0.000 0.000 0.224 143 S C 2.274 176.855 174.600 -0.032 0.000 1.035 143 S CA 0.914 59.095 58.200 -0.032 0.000 1.018 143 S CB -0.492 62.675 63.200 -0.056 0.000 0.876 143 S HN 0.265 nan 8.310 nan 0.000 0.448 144 L N 1.519 122.727 121.223 -0.025 0.000 2.129 144 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 144 L C 3.130 180.001 176.870 0.003 0.000 1.087 144 L CA 1.233 56.063 54.840 -0.015 0.000 0.757 144 L CB -0.938 41.115 42.059 -0.010 0.000 0.896 144 L HN 0.535 nan 8.230 nan 0.000 0.434 145 A N 0.018 122.841 122.820 0.005 0.000 1.826 145 A HA -0.082 4.238 4.320 -0.000 0.000 0.214 145 A C 2.582 180.181 177.584 0.025 0.000 1.212 145 A CA 1.465 53.511 52.037 0.015 0.000 0.605 145 A CB -0.996 18.011 19.000 0.012 0.000 0.861 145 A HN 0.333 nan 8.150 nan 0.000 0.447 146 A N -0.352 122.483 122.820 0.024 0.000 1.884 146 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 146 A C 2.417 180.042 177.584 0.069 0.000 1.197 146 A CA 3.790 55.850 52.037 0.038 0.000 0.637 146 A CB -1.309 17.712 19.000 0.035 0.000 0.827 146 A HN 0.902 nan 8.150 nan 0.000 0.450 147 K N -0.635 119.811 120.400 0.077 0.000 2.074 147 K HA -0.186 4.134 4.320 -0.000 0.000 0.209 147 K C 2.248 178.972 176.600 0.206 0.000 1.048 147 K CA 2.443 58.834 56.287 0.173 0.000 0.926 147 K CB -1.342 31.180 32.500 0.038 0.000 0.713 147 K HN 0.561 nan 8.250 nan 0.000 0.444 148 S N -0.009 115.749 115.700 0.097 0.000 2.371 148 S HA 0.127 4.597 4.470 -0.000 0.000 0.224 148 S C 2.576 177.201 174.600 0.041 0.000 1.029 148 S CA 0.848 59.092 58.200 0.073 0.000 0.978 148 S CB -0.314 62.912 63.200 0.043 0.000 0.833 148 S HN 0.806 nan 8.310 nan 0.000 0.466 149 A N 1.904 124.737 122.820 0.022 0.000 1.908 149 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 149 A C 1.924 179.469 177.584 -0.066 0.000 1.181 149 A CA 1.236 53.268 52.037 -0.009 0.000 0.627 149 A CB -0.667 18.335 19.000 0.004 0.000 0.818 149 A HN 0.373 nan 8.150 nan 0.000 0.445 150 L N -0.160 120.990 121.223 -0.121 0.000 2.141 150 L HA -0.075 4.265 4.340 -0.000 0.000 0.209 150 L C 2.200 178.803 176.870 -0.446 0.000 1.094 150 L CA 1.913 56.518 54.840 -0.392 0.000 0.763 150 L CB -1.273 40.350 42.059 -0.728 0.000 0.908 150 L HN 0.484 nan 8.230 nan 0.000 0.437 151 K N -0.595 119.729 120.400 -0.126 0.000 2.442 151 K HA -0.176 4.144 4.320 -0.000 0.000 0.199 151 K C 1.512 178.100 176.600 -0.020 0.000 1.044 151 K CA 0.898 57.216 56.287 0.051 0.000 0.941 151 K CB 0.334 32.922 32.500 0.147 0.000 0.759 151 K HN 0.184 nan 8.250 nan 0.000 0.472 152 K N -0.061 120.299 120.400 -0.066 0.000 2.378 152 K HA 0.089 4.409 4.320 -0.000 0.000 0.222 152 K C 1.762 178.318 176.600 -0.072 0.000 1.178 152 K CA 0.543 56.802 56.287 -0.047 0.000 0.827 152 K CB -0.500 31.984 32.500 -0.026 0.000 1.412 152 K HN 0.188 nan 8.250 nan 0.000 0.443 153 I N -1.084 119.434 120.570 -0.087 0.000 3.454 153 I HA 0.021 4.191 4.170 -0.000 0.000 0.297 153 I C 0.254 176.306 176.117 -0.109 0.000 1.298 153 I CA 0.182 61.432 61.300 -0.083 0.000 1.297 153 I CB -1.127 36.831 38.000 -0.069 0.000 1.017 153 I HN -0.050 nan 8.210 nan 0.000 0.528 154 Y N 1.041 121.249 120.300 -0.154 0.000 2.462 154 Y HA 0.743 5.293 4.550 -0.000 0.000 0.346 154 Y C -0.186 175.662 175.900 -0.087 0.000 0.976 154 Y CA -0.890 57.115 58.100 -0.158 0.000 1.044 154 Y CB 1.254 39.517 38.460 -0.328 0.000 1.230 154 Y HN 0.374 nan 8.280 nan 0.000 0.455 155 S N 3.239 118.918 115.700 -0.035 0.000 2.541 155 S HA 0.766 5.236 4.470 -0.000 0.000 0.280 155 S C -2.991 171.632 174.600 0.038 0.000 1.112 155 S CA -1.398 56.805 58.200 0.006 0.000 0.925 155 S CB 1.668 64.870 63.200 0.003 0.000 1.067 155 S HN 0.665 nan 8.310 nan 0.000 0.479 156 P HA 0.076 nan 4.420 nan 0.000 0.283 156 P C 0.209 177.559 177.300 0.083 0.000 1.388 156 P CA 1.040 64.186 63.100 0.077 0.000 0.977 156 P CB -0.568 31.171 31.700 0.064 0.000 1.287 157 D N -0.832 119.620 120.400 0.087 0.000 6.161 157 D HA 0.232 4.872 4.640 -0.000 0.000 0.164 157 D C 0.431 176.784 176.300 0.088 0.000 1.183 157 D CA 1.113 55.172 54.000 0.099 0.000 0.754 157 D CB -0.958 39.885 40.800 0.072 0.000 1.406 157 D HN 0.535 nan 8.370 nan 0.000 0.807 158 S N 0.698 116.467 115.700 0.116 0.000 2.671 158 S HA 0.557 5.027 4.470 -0.000 0.000 0.277 158 S C -0.958 173.635 174.600 -0.012 0.000 1.165 158 S CA -0.713 57.514 58.200 0.046 0.000 0.822 158 S CB 1.651 64.860 63.200 0.015 0.000 1.150 158 S HN 0.431 nan 8.310 nan 0.000 0.479 159 D N 1.219 121.572 120.400 -0.077 0.000 2.390 159 D HA 0.139 4.779 4.640 -0.000 0.000 0.236 159 D C 0.602 176.666 176.300 -0.394 0.000 1.189 159 D CA 0.193 54.101 54.000 -0.152 0.000 0.887 159 D CB 0.302 41.034 40.800 -0.112 0.000 1.198 159 D HN 0.733 nan 8.370 nan 0.000 0.444 160 E N 0.261 120.193 120.200 -0.448 0.000 2.403 160 E HA -0.004 4.346 4.350 -0.000 0.000 0.187 160 E C 0.811 177.200 176.600 -0.352 0.000 1.073 160 E CA 0.161 56.126 56.400 -0.725 0.000 0.888 160 E CB 0.079 29.531 29.700 -0.413 0.000 1.035 160 E HN 0.555 nan 8.360 nan 0.000 0.471 161 E N -0.566 119.488 120.200 -0.244 0.000 2.391 161 E HA 0.029 4.379 4.350 -0.000 0.000 0.206 161 E C 1.773 178.298 176.600 -0.124 0.000 0.851 161 E CA 0.481 56.795 56.400 -0.143 0.000 1.059 161 E CB -0.370 29.271 29.700 -0.098 0.000 1.065 161 E HN 0.139 nan 8.360 nan 0.000 0.512 162 T N 0.247 114.718 114.554 -0.138 0.000 2.812 162 T HA 0.155 4.505 4.350 -0.000 0.000 0.264 162 T C 2.339 176.983 174.700 -0.093 0.000 1.042 162 T CA 1.507 63.549 62.100 -0.097 0.000 1.140 162 T CB -0.193 68.628 68.868 -0.078 0.000 0.870 162 T HN 0.512 nan 8.240 nan 0.000 0.445 163 A N 1.291 124.025 122.820 -0.144 0.000 1.897 163 A HA 0.086 4.406 4.320 -0.000 0.000 0.215 163 A C 2.129 179.680 177.584 -0.055 0.000 1.181 163 A CA 0.910 52.897 52.037 -0.084 0.000 0.620 163 A CB -0.690 18.254 19.000 -0.093 0.000 0.821 163 A HN 0.409 nan 8.150 nan 0.000 0.443 164 L N -0.076 121.088 121.223 -0.098 0.000 2.265 164 L HA -0.052 4.288 4.340 -0.000 0.000 0.215 164 L C 2.168 179.029 176.870 -0.016 0.000 1.117 164 L CA 2.177 56.994 54.840 -0.038 0.000 0.782 164 L CB -0.719 41.307 42.059 -0.056 0.000 0.914 164 L HN 0.460 nan 8.230 nan 0.000 0.441 165 R N 0.110 120.590 120.500 -0.034 0.000 2.055 165 R HA 0.090 4.430 4.340 -0.000 0.000 0.226 165 R C 2.183 178.478 176.300 -0.008 0.000 1.135 165 R CA 1.555 57.643 56.100 -0.020 0.000 0.959 165 R CB -0.899 29.379 30.300 -0.037 0.000 0.854 165 R HN 0.293 nan 8.270 nan 0.000 0.431 166 A N 0.486 123.293 122.820 -0.020 0.000 2.019 166 A HA -0.020 4.300 4.320 -0.000 0.000 0.219 166 A C 2.301 179.885 177.584 -0.000 0.000 1.164 166 A CA 1.694 53.717 52.037 -0.023 0.000 0.644 166 A CB -0.898 18.073 19.000 -0.047 0.000 0.805 166 A HN 0.558 nan 8.150 nan 0.000 0.449 167 A N 0.184 123.018 122.820 0.022 0.000 1.854 167 A HA 0.016 4.336 4.320 -0.000 0.000 0.214 167 A C 1.898 179.519 177.584 0.062 0.000 1.192 167 A CA 1.397 53.463 52.037 0.048 0.000 0.611 167 A CB -0.458 18.579 19.000 0.062 0.000 0.832 167 A HN 0.373 nan 8.150 nan 0.000 0.442 168 I N 0.492 121.103 120.570 0.069 0.000 2.530 168 I HA -0.206 3.964 4.170 -0.000 0.000 0.257 168 I C 2.770 178.983 176.117 0.160 0.000 1.179 168 I CA 1.717 63.084 61.300 0.112 0.000 1.440 168 I CB -1.952 36.118 38.000 0.117 0.000 1.087 168 I HN 0.603 nan 8.210 nan 0.000 0.440 169 E N 1.600 121.860 120.200 0.099 0.000 2.005 169 E HA -0.204 4.146 4.350 -0.000 0.000 0.191 169 E C 2.250 178.919 176.600 0.115 0.000 0.987 169 E CA 1.748 58.202 56.400 0.090 0.000 0.814 169 E CB -1.136 28.575 29.700 0.019 0.000 0.772 169 E HN 0.622 nan 8.360 nan 0.000 0.453 170 S N 0.221 115.958 115.700 0.061 0.000 2.402 170 S HA -0.057 4.413 4.470 -0.000 0.000 0.233 170 S C 2.338 176.978 174.600 0.066 0.000 1.030 170 S CA 2.388 60.619 58.200 0.052 0.000 1.003 170 S CB -1.140 62.075 63.200 0.026 0.000 0.813 170 S HN 1.285 nan 8.310 nan 0.000 0.477 171 L N -0.836 120.431 121.223 0.073 0.000 2.465 171 L HA 0.323 4.663 4.340 -0.000 0.000 0.224 171 L C 2.367 179.244 176.870 0.011 0.000 1.145 171 L CA 1.583 56.447 54.840 0.039 0.000 0.834 171 L CB -1.976 40.108 42.059 0.041 0.000 0.944 171 L HN 0.536 nan 8.230 nan 0.000 0.451 172 Y N -0.424 119.875 120.300 -0.001 0.000 2.343 172 Y HA -0.044 4.506 4.550 -0.000 0.000 0.294 172 Y C 2.549 178.444 175.900 -0.008 0.000 1.122 172 Y CA 1.138 59.234 58.100 -0.006 0.000 1.173 172 Y CB 0.445 38.902 38.460 -0.006 0.000 1.077 172 Y HN 0.399 nan 8.280 nan 0.000 0.542 173 D N -0.126 120.373 120.400 0.167 0.000 2.178 173 D HA -0.144 4.496 4.640 -0.000 0.000 0.202 173 D C 2.160 178.487 176.300 0.045 0.000 0.974 173 D CA 1.191 55.249 54.000 0.097 0.000 0.841 173 D CB -0.326 40.515 40.800 0.068 0.000 0.953 173 D HN 0.405 nan 8.370 nan 0.000 0.478 174 A N 1.477 124.313 122.820 0.026 0.000 1.908 174 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 174 A C 2.360 179.933 177.584 -0.018 0.000 1.181 174 A CA 2.179 54.218 52.037 0.003 0.000 0.627 174 A CB -0.667 18.332 19.000 -0.002 0.000 0.818 174 A HN 0.244 nan 8.150 nan 0.000 0.445 175 A N -0.452 122.338 122.820 -0.049 0.000 2.015 175 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 175 A C 1.735 179.292 177.584 -0.045 0.000 1.163 175 A CA 1.828 53.817 52.037 -0.080 0.000 0.646 175 A CB -0.514 18.378 19.000 -0.180 0.000 0.806 175 A HN 0.461 nan 8.150 nan 0.000 0.448 176 D N 0.696 121.093 120.400 -0.006 0.000 2.084 176 D HA -0.087 4.553 4.640 -0.000 0.000 0.194 176 D C 0.143 176.448 176.300 0.008 0.000 0.990 176 D CA 1.291 55.303 54.000 0.019 0.000 0.826 176 D CB -0.207 40.623 40.800 0.051 0.000 0.971 176 D HN 0.406 nan 8.370 nan 0.000 0.453 177 D N 0.464 120.868 120.400 0.006 0.000 2.894 177 D HA 0.157 4.797 4.640 -0.000 0.000 0.248 177 D C -0.562 175.736 176.300 -0.003 0.000 1.291 177 D CA -0.007 53.995 54.000 0.003 0.000 0.840 177 D CB 0.348 41.152 40.800 0.007 0.000 1.044 177 D HN 0.052 nan 8.370 nan 0.000 0.484 178 D N 0.024 120.418 120.400 -0.010 0.000 2.251 178 D HA -0.090 4.550 4.640 -0.000 0.000 0.210 178 D C 0.970 177.257 176.300 -0.021 0.000 1.304 178 D CA -0.289 53.703 54.000 -0.014 0.000 0.912 178 D CB 0.640 41.432 40.800 -0.014 0.000 1.553 178 D HN -0.095 nan 8.370 nan 0.000 0.526 179 S N 1.914 117.603 115.700 -0.018 0.000 2.500 179 S HA -0.066 4.404 4.470 -0.000 0.000 0.239 179 S C 1.843 176.429 174.600 -0.023 0.000 0.989 179 S CA 1.063 59.251 58.200 -0.021 0.000 0.951 179 S CB 0.025 63.216 63.200 -0.016 0.000 0.759 179 S HN 0.444 nan 8.310 nan 0.000 0.523 180 A N 1.215 124.023 122.820 -0.019 0.000 1.970 180 A HA 0.154 4.474 4.320 -0.000 0.000 0.216 180 A C 2.115 179.685 177.584 -0.024 0.000 1.170 180 A CA 1.412 53.439 52.037 -0.017 0.000 0.645 180 A CB -0.961 18.032 19.000 -0.011 0.000 0.816 180 A HN 0.558 nan 8.150 nan 0.000 0.447 181 T N -0.977 113.558 114.554 -0.031 0.000 3.203 181 T HA 0.441 4.791 4.350 -0.000 0.000 0.183 181 T C 1.076 175.736 174.700 -0.066 0.000 0.730 181 T CA 0.925 62.999 62.100 -0.043 0.000 2.473 181 T CB -0.657 68.185 68.868 -0.043 0.000 2.163 181 T HN 1.475 nan 8.240 nan 0.000 0.381 182 G N 1.069 109.813 108.800 -0.093 0.000 2.956 182 G HA2 0.147 4.107 3.960 -0.000 0.000 0.263 182 G HA3 0.147 4.107 3.960 -0.000 0.000 0.263 182 G C 0.400 175.187 174.900 -0.188 0.000 1.090 182 G CA -0.019 45.002 45.100 -0.132 0.000 1.185 182 G HN 0.748 nan 8.290 nan 0.000 0.566 183 G N 1.149 109.790 108.800 -0.265 0.000 2.190 183 G HA2 0.391 4.351 3.960 -0.000 0.000 0.295 183 G HA3 0.391 4.351 3.960 -0.000 0.000 0.295 183 G C -1.454 173.213 174.900 -0.388 0.000 1.507 183 G CA 0.137 45.043 45.100 -0.323 0.000 1.034 183 G HN 0.553 nan 8.290 nan 0.000 0.483 184 P HA 0.329 nan 4.420 nan 0.000 0.258 184 P C -0.683 176.422 177.300 -0.326 0.000 1.187 184 P CA 1.064 63.972 63.100 -0.321 0.000 0.767 184 P CB 0.112 31.834 31.700 0.037 0.000 0.770 185 D N 3.516 123.707 120.400 -0.348 0.000 2.462 185 D HA 0.211 4.851 4.640 -0.000 0.000 0.249 185 D C 1.305 177.436 176.300 -0.282 0.000 1.117 185 D CA -0.468 53.386 54.000 -0.243 0.000 0.900 185 D CB -0.236 40.440 40.800 -0.208 0.000 1.039 185 D HN 0.257 nan 8.370 nan 0.000 0.516 186 L N 0.353 121.495 121.223 -0.135 0.000 2.081 186 L HA -0.126 4.214 4.340 -0.000 0.000 0.212 186 L C 2.875 179.735 176.870 -0.015 0.000 1.080 186 L CA 1.685 56.499 54.840 -0.043 0.000 0.754 186 L CB -0.665 41.436 42.059 0.071 0.000 0.893 186 L HN 0.452 nan 8.230 nan 0.000 0.433 187 T N -0.554 113.984 114.554 -0.026 0.000 2.746 187 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 187 T C 2.418 177.107 174.700 -0.018 0.000 1.039 187 T CA 1.952 64.046 62.100 -0.010 0.000 1.142 187 T CB -0.268 68.593 68.868 -0.012 0.000 0.866 187 T HN 0.548 nan 8.240 nan 0.000 0.444 188 R N 0.449 120.914 120.500 -0.058 0.000 2.189 188 R HA 0.499 4.839 4.340 -0.000 0.000 0.203 188 R C 2.033 178.313 176.300 -0.034 0.000 1.012 188 R CA 1.299 57.370 56.100 -0.049 0.000 1.015 188 R CB -0.956 29.302 30.300 -0.070 0.000 0.938 188 R HN 0.634 nan 8.270 nan 0.000 0.472 189 G N -2.251 106.494 108.800 -0.091 0.000 2.134 189 G HA2 0.195 4.155 3.960 -0.000 0.000 0.209 189 G HA3 0.195 4.155 3.960 -0.000 0.000 0.209 189 G C 0.410 175.267 174.900 -0.073 0.000 0.993 189 G CA 0.393 45.533 45.100 0.068 0.000 0.669 189 G HN 1.459 nan 8.290 nan 0.000 0.519 190 I N 0.278 120.631 120.570 -0.362 0.000 2.308 190 I HA 0.787 4.957 4.170 -0.000 0.000 0.293 190 I C 0.062 175.866 176.117 -0.520 0.000 1.078 190 I CA -1.138 59.998 61.300 -0.274 0.000 1.292 190 I CB -0.678 37.204 38.000 -0.196 0.000 1.423 190 I HN 0.274 nan 8.210 nan 0.000 0.493 191 Y N 5.387 125.681 120.300 -0.011 0.000 2.429 191 Y HA 0.653 5.203 4.550 -0.000 0.000 0.342 191 Y C -1.943 173.949 175.900 -0.013 0.000 1.004 191 Y CA -3.091 55.005 58.100 -0.006 0.000 1.075 191 Y CB 1.209 39.672 38.460 0.006 0.000 1.214 191 Y HN 0.591 nan 8.280 nan 0.000 0.455 192 P HA 0.024 nan 4.420 nan 0.000 0.265 192 P C -0.462 176.877 177.300 0.066 0.000 1.187 192 P CA 0.170 63.307 63.100 0.061 0.000 0.766 192 P CB 0.478 32.216 31.700 0.063 0.000 0.820 193 T N 1.665 116.238 114.554 0.031 0.000 2.882 193 T HA 0.633 4.983 4.350 -0.000 0.000 0.287 193 T C -0.030 174.680 174.700 0.018 0.000 0.992 193 T CA -0.113 61.995 62.100 0.013 0.000 1.076 193 T CB 0.976 69.828 68.868 -0.027 0.000 0.961 193 T HN 0.490 nan 8.240 nan 0.000 0.490 194 A N 2.013 124.843 122.820 0.016 0.000 2.532 194 A HA 0.919 5.239 4.320 -0.000 0.000 0.290 194 A C -1.396 176.201 177.584 0.023 0.000 1.143 194 A CA -0.675 51.379 52.037 0.029 0.000 0.728 194 A CB 1.684 20.706 19.000 0.037 0.000 1.317 194 A HN 0.670 nan 8.150 nan 0.000 0.414 195 V N 0.546 120.487 119.914 0.046 0.000 2.882 195 V HA 0.586 4.706 4.120 -0.000 0.000 0.295 195 V C -0.748 175.395 176.094 0.082 0.000 1.273 195 V CA -0.085 62.244 62.300 0.048 0.000 0.949 195 V CB 2.418 34.268 31.823 0.045 0.000 1.071 195 V HN 1.352 nan 8.190 nan 0.000 0.432 196 T N 2.711 117.312 114.554 0.077 0.000 2.848 196 T HA 0.864 5.214 4.350 -0.000 0.000 0.285 196 T C -0.790 173.950 174.700 0.067 0.000 0.995 196 T CA -0.536 61.636 62.100 0.121 0.000 0.970 196 T CB 1.615 70.574 68.868 0.152 0.000 0.976 196 T HN 0.386 nan 8.240 nan 0.000 0.441 197 I N 2.102 122.709 120.570 0.061 0.000 2.493 197 I HA 0.726 4.896 4.170 -0.000 0.000 0.298 197 I C 0.496 176.593 176.117 -0.032 0.000 0.998 197 I CA -0.641 60.661 61.300 0.004 0.000 1.137 197 I CB 2.303 40.336 38.000 0.054 0.000 1.310 197 I HN 0.822 nan 8.210 nan 0.000 0.445 198 T N 1.923 116.384 114.554 -0.155 0.000 2.612 198 T HA 0.335 4.685 4.350 -0.000 0.000 0.296 198 T C 0.666 174.841 174.700 -0.874 0.000 1.148 198 T CA 0.588 62.453 62.100 -0.392 0.000 1.077 198 T CB 1.095 69.844 68.868 -0.197 0.000 1.591 198 T HN 0.612 nan 8.240 nan 0.000 0.479 199 Q N -0.574 118.578 119.800 -1.080 0.000 2.437 199 Q HA 0.341 4.681 4.340 -0.000 0.000 0.210 199 Q C 1.955 177.901 176.000 -0.091 0.000 0.972 199 Q CA 2.025 57.340 55.803 -0.813 0.000 0.903 199 Q CB -0.920 27.595 28.738 -0.372 0.000 0.967 199 Q HN 0.848 nan 8.270 nan 0.000 0.486 200 A N -1.274 121.463 122.820 -0.139 0.000 2.095 200 A HA 0.591 4.911 4.320 -0.000 0.000 0.212 200 A C 1.486 178.926 177.584 -0.240 0.000 1.162 200 A CA 1.202 53.199 52.037 -0.068 0.000 0.753 200 A CB 0.078 19.028 19.000 -0.083 0.000 0.840 200 A HN 1.737 nan 8.150 nan 0.000 0.468 201 G N -2.107 106.418 108.800 -0.459 0.000 2.384 201 G HA2 0.490 4.450 3.960 -0.000 0.000 0.668 201 G HA3 0.490 4.450 3.960 -0.000 0.000 0.668 201 G C -0.296 174.381 174.900 -0.372 0.000 1.280 201 G CA -0.358 44.230 45.100 -0.853 0.000 0.992 201 G HN 1.414 nan 8.290 nan 0.000 0.512 202 A N -1.033 121.611 122.820 -0.294 0.000 2.310 202 A HA 0.896 5.216 4.320 -0.000 0.000 0.299 202 A C 0.053 177.585 177.584 -0.088 0.000 1.147 202 A CA 0.044 52.009 52.037 -0.120 0.000 0.818 202 A CB 1.340 20.312 19.000 -0.048 0.000 1.096 202 A HN 2.009 nan 8.150 nan 0.000 0.495 203 V N 0.426 120.313 119.914 -0.044 0.000 2.932 203 V HA 0.607 4.727 4.120 -0.000 0.000 0.307 203 V C 0.265 176.352 176.094 -0.011 0.000 1.147 203 V CA -0.244 62.036 62.300 -0.033 0.000 0.951 203 V CB 0.993 32.794 31.823 -0.038 0.000 1.031 203 V HN 1.265 nan 8.190 nan 0.000 0.426 204 H N 1.822 120.884 119.070 -0.013 0.000 2.864 204 H HA 0.672 5.228 4.556 -0.000 0.000 0.281 204 H C 0.130 175.450 175.328 -0.013 0.000 1.093 204 H CA -0.410 55.631 56.048 -0.011 0.000 1.453 204 H CB 0.704 30.454 29.762 -0.020 0.000 1.462 204 H HN 0.677 nan 8.280 nan 0.000 0.480 205 V N 3.346 123.256 119.914 -0.006 0.000 3.083 205 V HA 0.061 4.181 4.120 -0.000 0.000 0.303 205 V C 1.342 177.424 176.094 -0.019 0.000 1.151 205 V CA 0.758 63.052 62.300 -0.011 0.000 1.275 205 V CB 0.889 32.710 31.823 -0.003 0.000 0.950 205 V HN 1.161 nan 8.190 nan 0.000 0.506 206 S N 2.542 118.225 115.700 -0.028 0.000 2.632 206 S HA 0.445 4.915 4.470 -0.000 0.000 0.267 206 S C 1.176 175.745 174.600 -0.051 0.000 1.276 206 S CA 0.036 58.214 58.200 -0.037 0.000 0.998 206 S CB 1.460 64.635 63.200 -0.041 0.000 0.953 206 S HN 0.945 nan 8.310 nan 0.000 0.547 207 E N 0.331 120.494 120.200 -0.061 0.000 2.268 207 E HA 0.015 4.365 4.350 -0.000 0.000 0.195 207 E C 2.004 178.499 176.600 -0.175 0.000 0.995 207 E CA 1.641 57.982 56.400 -0.098 0.000 0.836 207 E CB -1.679 27.975 29.700 -0.077 0.000 0.763 207 E HN 0.974 nan 8.360 nan 0.000 0.491 208 E N 0.155 120.277 120.200 -0.129 0.000 2.060 208 E HA -0.073 4.277 4.350 -0.000 0.000 0.189 208 E C 2.318 178.846 176.600 -0.120 0.000 0.974 208 E CA 1.317 57.636 56.400 -0.136 0.000 0.808 208 E CB -1.187 28.459 29.700 -0.090 0.000 0.768 208 E HN 0.500 nan 8.360 nan 0.000 0.453 209 T N 0.778 115.282 114.554 -0.083 0.000 3.077 209 T HA -0.083 4.267 4.350 -0.000 0.000 0.269 209 T C 1.760 176.425 174.700 -0.058 0.000 1.146 209 T CA 1.496 63.559 62.100 -0.062 0.000 1.091 209 T CB -0.169 68.672 68.868 -0.045 0.000 0.892 209 T HN 0.535 nan 8.240 nan 0.000 0.533 210 T N 1.087 115.592 114.554 -0.082 0.000 3.045 210 T HA -0.006 4.344 4.350 -0.000 0.000 0.239 210 T C 2.518 177.177 174.700 -0.068 0.000 1.008 210 T CA 0.794 62.870 62.100 -0.041 0.000 1.143 210 T CB -0.260 68.608 68.868 0.000 0.000 0.894 210 T HN 0.538 nan 8.240 nan 0.000 0.451 211 S N 2.457 117.959 115.700 -0.330 0.000 2.356 211 S HA -0.081 4.389 4.470 -0.000 0.000 0.223 211 S C 2.217 176.746 174.600 -0.119 0.000 1.032 211 S CA 1.522 59.423 58.200 -0.499 0.000 1.005 211 S CB -1.001 61.533 63.200 -1.111 0.000 0.867 211 S HN 0.632 nan 8.310 nan 0.000 0.449 212 E N 0.942 121.069 120.200 -0.122 0.000 2.516 212 E HA 0.455 4.805 4.350 -0.000 0.000 0.199 212 E C 1.924 178.509 176.600 -0.025 0.000 1.069 212 E CA 0.920 57.287 56.400 -0.055 0.000 0.876 212 E CB -1.385 28.278 29.700 -0.061 0.000 0.843 212 E HN 0.955 nan 8.360 nan 0.000 0.530 213 L N -1.590 119.625 121.223 -0.013 0.000 2.425 213 L HA 0.778 5.118 4.340 -0.000 0.000 0.215 213 L C 2.783 179.677 176.870 0.040 0.000 1.065 213 L CA 1.347 56.190 54.840 0.005 0.000 0.842 213 L CB -0.779 41.282 42.059 0.002 0.000 1.033 213 L HN 0.583 nan 8.230 nan 0.000 0.474 214 A N 0.038 122.918 122.820 0.100 0.000 2.072 214 A HA 0.213 4.533 4.320 -0.000 0.000 0.216 214 A C 2.601 180.241 177.584 0.093 0.000 1.156 214 A CA 1.551 53.679 52.037 0.153 0.000 0.701 214 A CB -0.629 18.562 19.000 0.318 0.000 0.816 214 A HN 0.796 nan 8.150 nan 0.000 0.458 215 R N -0.680 119.872 120.500 0.086 0.000 2.092 215 R HA -0.044 4.296 4.340 -0.000 0.000 0.231 215 R C 2.486 178.785 176.300 -0.002 0.000 1.119 215 R CA 2.173 58.303 56.100 0.050 0.000 0.970 215 R CB -1.645 28.684 30.300 0.049 0.000 0.864 215 R HN 0.698 nan 8.270 nan 0.000 0.440 216 R N 0.165 120.661 120.500 -0.007 0.000 2.075 216 R HA 0.182 4.522 4.340 -0.000 0.000 0.232 216 R C 2.867 179.137 176.300 -0.050 0.000 1.126 216 R CA 2.251 58.335 56.100 -0.026 0.000 0.963 216 R CB -1.850 28.436 30.300 -0.022 0.000 0.858 216 R HN 0.941 nan 8.270 nan 0.000 0.435 217 I N 0.318 120.851 120.570 -0.060 0.000 2.208 217 I HA 0.075 4.245 4.170 -0.000 0.000 0.245 217 I C 1.787 177.794 176.117 -0.183 0.000 1.097 217 I CA 1.401 62.634 61.300 -0.112 0.000 1.363 217 I CB -1.151 36.781 38.000 -0.112 0.000 1.051 217 I HN 0.244 nan 8.210 nan 0.000 0.413 218 V N 2.432 122.223 119.914 -0.205 0.000 2.442 218 V HA 0.431 4.551 4.120 -0.000 0.000 0.272 218 V C 1.011 177.030 176.094 -0.126 0.000 0.989 218 V CA 0.106 62.275 62.300 -0.219 0.000 1.123 218 V CB -2.124 29.611 31.823 -0.147 0.000 1.008 218 V HN 2.139 nan 8.190 nan 0.000 0.469 219 A N 0.000 122.745 122.820 -0.125 0.000 2.254 219 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 219 A CA 0.000 51.990 52.037 -0.079 0.000 0.836 219 A CB 0.000 18.966 19.000 -0.057 0.000 0.831 219 A HN 0.000 nan 8.150 nan 0.000 0.486