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 1xq9_1_A DATA FIRST_RESID 9 DATA SEQUENCE MTTYTLVLLR HGESTWNKEN KFTGWTDVPL SEKGEEEAIA AGKYLKEKNF DATA SEQUENCE KFDVVYTSVL KRAICTAWNV LKTADLLHVP VVKTWRLNER HYGSLQGLNK DATA SEQUENCE SETAKKYGEE QVKIWRRSYD IPPPKLDKED NRWPGHNVVY KNVPKDALPF DATA SEQUENCE TECLKDTVER VLPFWFDHIA PDILANKKVM VAAHGNSLRG LVKHLDNLSE DATA SEQUENCE ADVLELNIPT GVPLVYELDE NLKPIKHYYL LDSEELKKKM D 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 9 M HA 0.000 nan 4.480 nan 0.000 0.227 9 M C 0.000 176.266 176.300 -0.056 0.000 1.140 9 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 9 M CB 0.000 32.584 32.600 -0.026 0.000 1.302 10 T N 0.248 114.749 114.554 -0.089 0.000 2.912 10 T HA 0.790 5.140 4.350 0.000 0.000 0.299 10 T C -0.695 173.859 174.700 -0.242 0.000 1.052 10 T CA -0.373 61.628 62.100 -0.165 0.000 0.996 10 T CB 2.695 71.436 68.868 -0.213 0.000 1.070 10 T HN 0.146 nan 8.240 nan 0.000 0.465 11 T N 2.460 116.856 114.554 -0.264 0.000 2.861 11 T HA 0.583 4.933 4.350 0.000 0.000 0.287 11 T C -1.336 173.234 174.700 -0.216 0.000 1.003 11 T CA -0.528 61.467 62.100 -0.175 0.000 0.977 11 T CB 0.920 69.768 68.868 -0.032 0.000 0.996 11 T HN 0.626 nan 8.240 nan 0.000 0.448 12 Y N 0.494 120.860 120.300 0.110 0.000 2.487 12 Y HA 0.570 5.121 4.550 0.001 0.000 0.337 12 Y C 0.820 176.817 175.900 0.162 0.000 1.076 12 Y CA -0.973 57.202 58.100 0.125 0.000 1.115 12 Y CB 1.994 40.530 38.460 0.127 0.000 1.235 12 Y HN 0.446 nan 8.280 nan 0.000 0.468 13 T N 3.916 118.687 114.554 0.360 0.000 2.815 13 T HA 0.405 4.756 4.350 0.000 0.000 0.289 13 T C -1.396 173.505 174.700 0.336 0.000 1.000 13 T CA -0.506 61.793 62.100 0.332 0.000 0.958 13 T CB 0.698 69.769 68.868 0.338 0.000 0.944 13 T HN 0.332 nan 8.240 nan 0.000 0.442 14 L N 4.843 126.250 121.223 0.307 0.000 2.329 14 L HA 0.778 5.118 4.340 0.000 0.000 0.279 14 L C -1.047 175.957 176.870 0.223 0.000 1.014 14 L CA -0.562 54.439 54.840 0.268 0.000 0.814 14 L CB 1.553 43.758 42.059 0.243 0.000 1.257 14 L HN 0.408 nan 8.230 nan 0.000 0.424 15 V N 6.425 126.446 119.914 0.179 0.000 2.334 15 V HA 0.393 4.514 4.120 0.000 0.000 0.281 15 V C -0.068 176.028 176.094 0.003 0.000 1.016 15 V CA -0.495 61.846 62.300 0.068 0.000 0.832 15 V CB 1.102 32.973 31.823 0.080 0.000 0.999 15 V HN 0.610 nan 8.190 nan 0.000 0.439 16 L N 5.769 127.005 121.223 0.022 0.000 2.312 16 L HA 0.603 4.944 4.340 0.000 0.000 0.281 16 L C -0.346 176.518 176.870 -0.011 0.000 1.070 16 L CA -0.251 54.588 54.840 -0.001 0.000 0.805 16 L CB 1.283 43.350 42.059 0.013 0.000 1.174 16 L HN 0.417 nan 8.230 nan 0.000 0.434 17 L N 4.211 125.411 121.223 -0.037 0.000 2.441 17 L HA 0.474 4.814 4.340 0.000 0.000 0.270 17 L C -0.406 176.432 176.870 -0.054 0.000 0.973 17 L CA -0.478 54.339 54.840 -0.040 0.000 0.842 17 L CB 1.933 43.953 42.059 -0.065 0.000 1.239 17 L HN 0.749 nan 8.230 nan 0.000 0.406 18 R N 1.933 122.401 120.500 -0.053 0.000 2.577 18 R HA 0.294 4.634 4.340 0.000 0.000 0.269 18 R C -0.689 175.540 176.300 -0.117 0.000 1.084 18 R CA -0.387 55.646 56.100 -0.111 0.000 1.163 18 R CB 0.767 30.994 30.300 -0.123 0.000 1.100 18 R HN 0.724 nan 8.270 nan 0.000 0.547 19 H N -0.359 118.651 119.070 -0.100 0.000 2.505 19 H HA 0.447 5.003 4.556 0.001 0.000 0.351 19 H C 0.284 175.595 175.328 -0.027 0.000 1.151 19 H CA -0.402 55.597 56.048 -0.082 0.000 1.339 19 H CB 1.013 30.699 29.762 -0.127 0.000 1.483 19 H HN 0.708 nan 8.280 nan 0.000 0.558 20 G N 0.887 109.772 108.800 0.141 0.000 2.653 20 G HA2 0.080 4.040 3.960 0.000 0.000 0.265 20 G HA3 0.080 4.040 3.960 0.000 0.000 0.265 20 G C -0.394 174.626 174.900 0.200 0.000 1.237 20 G CA -0.685 44.472 45.100 0.095 0.000 0.946 20 G HN 0.921 nan 8.290 nan 0.000 0.522 21 E N -1.028 119.244 120.200 0.120 0.000 2.492 21 E HA 0.158 4.508 4.350 0.000 0.000 0.266 21 E C 0.540 177.238 176.600 0.165 0.000 1.047 21 E CA 0.485 56.968 56.400 0.138 0.000 0.968 21 E CB 0.318 30.071 29.700 0.089 0.000 0.960 21 E HN 0.491 nan 8.360 nan 0.000 0.452 22 S N 1.161 116.965 115.700 0.173 0.000 2.751 22 S HA 0.228 4.699 4.470 0.000 0.000 0.310 22 S C 1.152 175.836 174.600 0.141 0.000 1.128 22 S CA 0.030 58.304 58.200 0.123 0.000 0.931 22 S CB 1.259 64.515 63.200 0.093 0.000 1.177 22 S HN 0.674 nan 8.310 nan 0.000 0.530 23 T N -1.801 112.828 114.554 0.126 0.000 2.759 23 T HA -0.119 4.232 4.350 0.000 0.000 0.269 23 T C 1.137 176.063 174.700 0.375 0.000 1.042 23 T CA 1.187 63.410 62.100 0.204 0.000 1.140 23 T CB -0.651 68.326 68.868 0.181 0.000 0.864 23 T HN 0.656 nan 8.240 nan 0.000 0.455 24 W N 2.613 123.943 121.300 0.050 0.000 2.584 24 W HA 0.244 4.904 4.660 0.000 0.000 0.264 24 W C 2.254 178.804 176.519 0.052 0.000 1.264 24 W CA -0.442 56.934 57.345 0.052 0.000 1.306 24 W CB -1.250 28.252 29.460 0.070 0.000 1.110 24 W HN 0.502 nan 8.180 nan 0.000 0.606 25 N N 1.058 119.918 118.700 0.266 0.000 2.137 25 N HA -0.196 4.544 4.740 0.000 0.000 0.190 25 N C 1.120 176.686 175.510 0.094 0.000 1.017 25 N CA 1.474 54.623 53.050 0.165 0.000 0.859 25 N CB -0.132 38.443 38.487 0.146 0.000 1.002 25 N HN -0.338 nan 8.380 nan 0.000 0.428 26 K N 0.674 121.127 120.400 0.088 0.000 3.173 26 K HA 0.186 4.507 4.320 0.000 0.000 0.255 26 K C -0.145 176.458 176.600 0.004 0.000 1.235 26 K CA 0.132 56.444 56.287 0.041 0.000 1.250 26 K CB 0.404 32.931 32.500 0.044 0.000 1.382 26 K HN 0.441 nan 8.250 nan 0.000 0.421 27 E N -0.727 119.453 120.200 -0.033 0.000 2.626 27 E HA 0.025 4.375 4.350 0.000 0.000 0.194 27 E C -0.396 176.090 176.600 -0.191 0.000 0.950 27 E CA -0.040 56.279 56.400 -0.135 0.000 1.583 27 E CB 0.366 29.917 29.700 -0.249 0.000 1.881 27 E HN 0.220 nan 8.360 nan 0.000 0.979 28 N N 1.362 119.973 118.700 -0.149 0.000 2.850 28 N HA -0.143 4.597 4.740 0.000 0.000 0.249 28 N C -0.901 174.416 175.510 -0.322 0.000 1.060 28 N CA 1.013 53.946 53.050 -0.194 0.000 0.825 28 N CB -0.877 37.506 38.487 -0.174 0.000 1.132 28 N HN 0.041 nan 8.380 nan 0.000 0.564 29 K N 0.095 120.282 120.400 -0.354 0.000 2.249 29 K HA 0.257 4.577 4.320 0.000 0.000 0.280 29 K C -0.193 176.362 176.600 -0.075 0.000 1.033 29 K CA -0.426 55.631 56.287 -0.384 0.000 0.946 29 K CB 0.407 32.409 32.500 -0.830 0.000 1.005 29 K HN -0.028 nan 8.250 nan 0.000 0.469 30 F N 1.431 121.456 119.950 0.125 0.000 2.578 30 F HA -0.070 4.458 4.527 0.000 0.000 0.381 30 F C 1.909 178.089 175.800 0.633 0.000 1.069 30 F CA 0.276 58.444 58.000 0.281 0.000 1.231 30 F CB 0.463 39.527 39.000 0.107 0.000 1.086 30 F HN 0.684 nan 8.300 nan 0.000 0.564 31 T N 1.063 116.217 114.554 1.001 0.000 3.071 31 T HA 0.371 4.721 4.350 0.000 0.000 0.239 31 T C 1.692 176.431 174.700 0.065 0.000 0.997 31 T CA 0.926 63.377 62.100 0.584 0.000 1.134 31 T CB -0.730 68.403 68.868 0.442 0.000 0.928 31 T HN 0.893 nan 8.240 nan 0.000 0.453 32 G N 1.005 109.415 108.800 -0.650 0.000 2.690 32 G HA2 -0.325 3.636 3.960 0.000 0.000 0.334 32 G HA3 -0.325 3.636 3.960 0.000 0.000 0.334 32 G C 0.537 175.267 174.900 -0.283 0.000 1.250 32 G CA 0.775 45.263 45.100 -1.021 0.000 0.994 32 G HN 0.536 nan 8.290 nan 0.000 0.549 33 W N 2.760 123.784 121.300 -0.460 0.000 3.345 33 W HA 0.408 5.068 4.660 0.000 0.000 0.282 33 W C 1.434 177.841 176.519 -0.187 0.000 1.302 33 W CA 0.567 57.762 57.345 -0.249 0.000 1.724 33 W CB -0.809 28.601 29.460 -0.083 0.000 1.104 33 W HN 0.377 nan 8.180 nan 0.000 0.694 34 T N 0.730 115.260 114.554 -0.040 0.000 2.853 34 T HA -0.071 4.279 4.350 0.000 0.000 0.298 34 T C -0.008 174.540 174.700 -0.254 0.000 0.978 34 T CA -0.022 61.993 62.100 -0.141 0.000 1.152 34 T CB 0.882 69.584 68.868 -0.276 0.000 0.914 34 T HN -0.176 nan 8.240 nan 0.000 0.539 35 D N 3.587 123.857 120.400 -0.218 0.000 2.688 35 D HA 0.199 4.839 4.640 0.000 0.000 0.228 35 D C 0.343 176.472 176.300 -0.286 0.000 1.116 35 D CA -0.367 53.501 54.000 -0.221 0.000 1.023 35 D CB -0.436 40.267 40.800 -0.162 0.000 1.100 35 D HN 0.400 nan 8.370 nan 0.000 0.487 36 V N 0.709 120.390 119.914 -0.387 0.000 2.607 36 V HA 0.644 4.764 4.120 0.000 0.000 0.289 36 V C -2.206 173.740 176.094 -0.247 0.000 1.053 36 V CA -1.650 60.403 62.300 -0.410 0.000 0.996 36 V CB 1.153 32.567 31.823 -0.682 0.000 0.995 36 V HN 0.136 nan 8.190 nan 0.000 0.476 37 P HA 0.294 nan 4.420 nan 0.000 0.274 37 P C 0.020 177.272 177.300 -0.079 0.000 1.246 37 P CA -0.556 62.477 63.100 -0.112 0.000 0.795 37 P CB 0.824 32.481 31.700 -0.071 0.000 1.006 38 L N 0.569 121.759 121.223 -0.055 0.000 2.492 38 L HA 0.048 4.388 4.340 0.000 0.000 0.280 38 L C 1.522 178.405 176.870 0.022 0.000 1.240 38 L CA 0.325 55.162 54.840 -0.005 0.000 0.831 38 L CB -0.109 41.957 42.059 0.012 0.000 1.100 38 L HN 0.552 nan 8.230 nan 0.000 0.505 39 S N -0.224 115.505 115.700 0.049 0.000 2.713 39 S HA 0.206 4.677 4.470 0.000 0.000 0.283 39 S C 0.771 175.399 174.600 0.046 0.000 1.161 39 S CA -0.813 57.418 58.200 0.052 0.000 0.999 39 S CB 1.547 64.787 63.200 0.067 0.000 1.039 39 S HN 0.660 nan 8.310 nan 0.000 0.548 40 E N 0.773 120.998 120.200 0.042 0.000 2.086 40 E HA -0.301 4.049 4.350 0.000 0.000 0.205 40 E C 1.873 178.497 176.600 0.041 0.000 1.027 40 E CA 2.026 58.449 56.400 0.039 0.000 0.830 40 E CB -0.255 29.466 29.700 0.035 0.000 0.751 40 E HN 0.759 nan 8.360 nan 0.000 0.456 41 K N -0.082 120.344 120.400 0.043 0.000 2.057 41 K HA -0.116 4.205 4.320 0.000 0.000 0.207 41 K C 2.119 178.746 176.600 0.045 0.000 1.049 41 K CA 1.558 57.870 56.287 0.041 0.000 0.931 41 K CB -0.342 32.182 32.500 0.039 0.000 0.714 41 K HN 0.154 nan 8.250 nan 0.000 0.440 42 G N 0.554 109.388 108.800 0.056 0.000 2.471 42 G HA2 -0.191 3.769 3.960 0.000 0.000 0.219 42 G HA3 -0.191 3.769 3.960 0.000 0.000 0.219 42 G C 1.153 176.088 174.900 0.059 0.000 1.125 42 G CA 0.387 45.527 45.100 0.067 0.000 0.775 42 G HN 0.306 nan 8.290 nan 0.000 0.548 43 E N 0.806 121.038 120.200 0.052 0.000 2.072 43 E HA -0.097 4.254 4.350 0.000 0.000 0.191 43 E C 2.330 178.958 176.600 0.047 0.000 0.985 43 E CA 0.850 57.282 56.400 0.052 0.000 0.801 43 E CB -0.166 29.564 29.700 0.050 0.000 0.750 43 E HN 0.578 nan 8.360 nan 0.000 0.452 44 E N 0.852 121.077 120.200 0.042 0.000 2.110 44 E HA -0.182 4.169 4.350 0.000 0.000 0.193 44 E C 2.022 178.644 176.600 0.037 0.000 0.988 44 E CA 0.891 57.314 56.400 0.038 0.000 0.804 44 E CB -0.015 29.706 29.700 0.034 0.000 0.745 44 E HN 0.308 nan 8.360 nan 0.000 0.458 45 E N 0.268 120.490 120.200 0.036 0.000 2.077 45 E HA -0.177 4.173 4.350 0.000 0.000 0.193 45 E C 2.020 178.638 176.600 0.031 0.000 0.989 45 E CA 0.947 57.364 56.400 0.029 0.000 0.800 45 E CB -0.064 29.649 29.700 0.023 0.000 0.746 45 E HN 0.233 nan 8.360 nan 0.000 0.452 46 A N 0.716 123.558 122.820 0.037 0.000 1.929 46 A HA -0.100 4.220 4.320 0.000 0.000 0.216 46 A C 2.099 179.702 177.584 0.033 0.000 1.176 46 A CA 0.737 52.795 52.037 0.034 0.000 0.628 46 A CB -0.366 18.658 19.000 0.040 0.000 0.816 46 A HN 0.113 nan 8.150 nan 0.000 0.444 47 I N -0.169 120.421 120.570 0.033 0.000 2.179 47 I HA -0.269 3.901 4.170 0.000 0.000 0.242 47 I C 2.996 179.139 176.117 0.045 0.000 1.088 47 I CA 1.068 62.385 61.300 0.027 0.000 1.357 47 I CB -0.314 37.702 38.000 0.025 0.000 1.051 47 I HN 0.344 nan 8.210 nan 0.000 0.409 48 A N 0.777 123.630 122.820 0.055 0.000 1.865 48 A HA -0.266 4.054 4.320 0.000 0.000 0.217 48 A C 2.554 180.209 177.584 0.118 0.000 1.191 48 A CA 2.268 54.356 52.037 0.084 0.000 0.623 48 A CB -1.193 17.853 19.000 0.076 0.000 0.826 48 A HN 0.441 nan 8.150 nan 0.000 0.444 49 A N -0.592 122.278 122.820 0.084 0.000 1.869 49 A HA -0.033 4.287 4.320 0.000 0.000 0.218 49 A C 2.559 180.217 177.584 0.125 0.000 1.203 49 A CA 2.541 54.629 52.037 0.086 0.000 0.638 49 A CB -1.715 17.307 19.000 0.038 0.000 0.831 49 A HN 1.002 nan 8.150 nan 0.000 0.450 50 G N -0.506 108.350 108.800 0.092 0.000 2.513 50 G HA2 -0.369 3.591 3.960 0.000 0.000 0.219 50 G HA3 -0.369 3.591 3.960 0.000 0.000 0.219 50 G C 1.643 176.603 174.900 0.099 0.000 1.160 50 G CA 1.526 46.681 45.100 0.092 0.000 0.767 50 G HN 0.668 nan 8.290 nan 0.000 0.571 51 K N -0.898 119.556 120.400 0.090 0.000 2.063 51 K HA -0.162 4.159 4.320 0.000 0.000 0.208 51 K C 2.188 178.839 176.600 0.085 0.000 1.048 51 K CA 1.306 57.636 56.287 0.071 0.000 0.928 51 K CB -0.347 32.190 32.500 0.061 0.000 0.713 51 K HN 0.419 nan 8.250 nan 0.000 0.442 52 Y N 1.028 121.359 120.300 0.051 0.000 2.220 52 Y HA -0.124 4.427 4.550 0.000 0.000 0.291 52 Y C 1.958 177.919 175.900 0.102 0.000 1.129 52 Y CA 1.314 59.455 58.100 0.069 0.000 1.161 52 Y CB 0.089 38.585 38.460 0.060 0.000 0.997 52 Y HN 0.000 nan 8.280 nan 0.000 0.522 53 L N -0.168 121.216 121.223 0.270 0.000 2.017 53 L HA -0.261 4.080 4.340 0.000 0.000 0.208 53 L C 2.430 179.423 176.870 0.206 0.000 1.073 53 L CA 1.804 56.789 54.840 0.241 0.000 0.745 53 L CB -0.573 41.602 42.059 0.194 0.000 0.894 53 L HN 0.091 nan 8.230 nan 0.000 0.432 54 K N 0.823 121.291 120.400 0.114 0.000 2.032 54 K HA -0.228 4.092 4.320 0.000 0.000 0.209 54 K C 1.890 178.510 176.600 0.033 0.000 1.048 54 K CA 1.755 58.073 56.287 0.052 0.000 0.927 54 K CB -0.139 32.376 32.500 0.024 0.000 0.712 54 K HN 0.260 nan 8.250 nan 0.000 0.441 55 E N -0.423 119.780 120.200 0.006 0.000 2.204 55 E HA -0.102 4.248 4.350 0.000 0.000 0.194 55 E C 1.290 177.880 176.600 -0.017 0.000 0.989 55 E CA 0.770 57.140 56.400 -0.050 0.000 0.824 55 E CB 0.180 29.784 29.700 -0.160 0.000 0.756 55 E HN 0.130 nan 8.360 nan 0.000 0.477 56 K N 0.097 120.545 120.400 0.081 0.000 2.374 56 K HA 0.099 4.420 4.320 0.000 0.000 0.196 56 K C 0.013 176.644 176.600 0.051 0.000 1.023 56 K CA 0.002 56.372 56.287 0.138 0.000 1.103 56 K CB 0.500 33.233 32.500 0.388 0.000 0.848 56 K HN 0.056 nan 8.250 nan 0.000 0.528 57 N N 0.537 119.261 118.700 0.040 0.000 2.815 57 N HA -0.169 4.571 4.740 0.000 0.000 0.248 57 N C -1.096 174.311 175.510 -0.171 0.000 1.110 57 N CA 0.413 53.424 53.050 -0.065 0.000 0.699 57 N CB -1.602 36.822 38.487 -0.104 0.000 1.040 57 N HN 0.060 nan 8.380 nan 0.000 0.555 58 F N 1.290 121.168 119.950 -0.120 0.000 2.445 58 F HA 0.260 4.787 4.527 0.000 0.000 0.359 58 F C 1.268 176.756 175.800 -0.520 0.000 1.101 58 F CA 0.088 57.926 58.000 -0.270 0.000 1.177 58 F CB 0.752 39.600 39.000 -0.253 0.000 1.110 58 F HN -0.310 nan 8.300 nan 0.000 0.522 59 K N 4.109 124.298 120.400 -0.352 0.000 2.156 59 K HA 0.554 4.874 4.320 0.000 0.000 0.250 59 K C -1.099 175.188 176.600 -0.521 0.000 0.955 59 K CA -0.719 55.337 56.287 -0.386 0.000 0.855 59 K CB 1.640 34.058 32.500 -0.137 0.000 1.101 59 K HN 0.271 nan 8.250 nan 0.000 0.434 60 F N 0.375 120.374 119.950 0.081 0.000 2.532 60 F HA 0.319 4.846 4.527 0.001 0.000 0.321 60 F C 1.187 177.003 175.800 0.028 0.000 1.089 60 F CA -0.870 57.163 58.000 0.055 0.000 0.926 60 F CB 1.471 40.485 39.000 0.023 0.000 1.168 60 F HN 0.443 nan 8.300 nan 0.000 0.459 61 D N 0.727 121.263 120.400 0.227 0.000 2.380 61 D HA 0.157 4.797 4.640 0.000 0.000 0.212 61 D C -0.178 176.157 176.300 0.057 0.000 1.021 61 D CA 1.094 55.169 54.000 0.125 0.000 0.884 61 D CB 1.103 41.968 40.800 0.108 0.000 1.001 61 D HN 0.144 nan 8.370 nan 0.000 0.506 62 V N 0.964 120.897 119.914 0.033 0.000 2.888 62 V HA 0.400 4.520 4.120 0.000 0.000 0.309 62 V C -0.382 175.581 176.094 -0.218 0.000 1.114 62 V CA -0.989 61.221 62.300 -0.150 0.000 0.940 62 V CB 2.822 34.480 31.823 -0.274 0.000 1.021 62 V HN -0.289 nan 8.190 nan 0.000 0.426 63 V N 3.405 123.125 119.914 -0.323 0.000 2.487 63 V HA 0.538 4.659 4.120 0.000 0.000 0.298 63 V C -1.259 174.611 176.094 -0.373 0.000 1.028 63 V CA -0.617 61.507 62.300 -0.293 0.000 0.860 63 V CB 1.710 33.407 31.823 -0.211 0.000 0.991 63 V HN 0.767 nan 8.190 nan 0.000 0.427 64 Y N 2.412 122.693 120.300 -0.032 0.000 2.342 64 Y HA 0.716 5.266 4.550 0.000 0.000 0.334 64 Y C 0.611 176.482 175.900 -0.047 0.000 1.067 64 Y CA -0.133 57.979 58.100 0.019 0.000 1.128 64 Y CB 2.189 40.727 38.460 0.131 0.000 1.200 64 Y HN 0.653 nan 8.280 nan 0.000 0.464 65 T N 0.552 115.148 114.554 0.070 0.000 2.754 65 T HA 0.496 4.846 4.350 0.000 0.000 0.296 65 T C -0.306 174.341 174.700 -0.088 0.000 1.205 65 T CA -0.550 61.532 62.100 -0.030 0.000 1.009 65 T CB 0.709 69.544 68.868 -0.055 0.000 1.368 65 T HN 0.703 nan 8.240 nan 0.000 0.509 66 S N 0.091 115.743 115.700 -0.082 0.000 2.632 66 S HA 0.332 4.803 4.470 0.000 0.000 0.267 66 S C 1.263 175.802 174.600 -0.101 0.000 1.193 66 S CA 0.269 58.416 58.200 -0.088 0.000 1.003 66 S CB 0.253 63.505 63.200 0.087 0.000 1.073 66 S HN 1.200 nan 8.310 nan 0.000 0.553 67 V N -1.889 117.950 119.914 -0.125 0.000 3.376 67 V HA 0.457 4.577 4.120 0.000 0.000 0.313 67 V C -0.354 175.644 176.094 -0.159 0.000 1.393 67 V CA -0.434 61.786 62.300 -0.133 0.000 1.125 67 V CB -0.681 31.069 31.823 -0.121 0.000 1.037 67 V HN 0.519 nan 8.190 nan 0.000 0.440 68 L N 1.723 122.874 121.223 -0.120 0.000 2.265 68 L HA 0.441 4.781 4.340 0.000 0.000 0.288 68 L C 1.578 178.386 176.870 -0.104 0.000 1.058 68 L CA 0.009 54.774 54.840 -0.125 0.000 0.809 68 L CB 0.908 42.884 42.059 -0.137 0.000 1.179 68 L HN 0.292 nan 8.230 nan 0.000 0.429 69 K N 3.554 123.871 120.400 -0.139 0.000 2.184 69 K HA -0.255 4.066 4.320 0.000 0.000 0.210 69 K C 1.703 178.222 176.600 -0.136 0.000 1.048 69 K CA 2.200 58.405 56.287 -0.137 0.000 0.931 69 K CB 0.213 32.626 32.500 -0.146 0.000 0.718 69 K HN 0.653 nan 8.250 nan 0.000 0.465 70 R N -0.903 119.491 120.500 -0.177 0.000 2.189 70 R HA 0.001 4.341 4.340 0.000 0.000 0.218 70 R C 1.987 178.146 176.300 -0.234 0.000 1.074 70 R CA 1.067 57.020 56.100 -0.247 0.000 0.991 70 R CB -0.146 29.886 30.300 -0.448 0.000 0.883 70 R HN 0.118 nan 8.270 nan 0.000 0.457 71 A N 1.754 124.451 122.820 -0.207 0.000 1.924 71 A HA 0.151 4.471 4.320 0.000 0.000 0.211 71 A C 2.145 179.675 177.584 -0.090 0.000 1.198 71 A CA 0.164 52.091 52.037 -0.184 0.000 0.657 71 A CB -0.180 18.623 19.000 -0.328 0.000 0.852 71 A HN 0.171 nan 8.150 nan 0.000 0.454 72 I N 0.216 120.738 120.570 -0.079 0.000 2.113 72 I HA -0.418 3.752 4.170 0.000 0.000 0.242 72 I C 2.437 178.567 176.117 0.021 0.000 1.064 72 I CA 1.602 62.878 61.300 -0.041 0.000 1.320 72 I CB -0.676 37.278 38.000 -0.076 0.000 1.028 72 I HN 0.375 nan 8.210 nan 0.000 0.406 73 C N 0.176 119.478 119.300 0.004 0.000 2.422 73 C HA -0.149 4.312 4.460 0.000 0.000 0.279 73 C C 2.991 178.060 174.990 0.132 0.000 1.305 73 C CA 1.462 60.532 59.018 0.085 0.000 1.757 73 C CB -1.393 26.368 27.740 0.035 0.000 1.962 73 C HN 0.554 nan 8.230 nan 0.000 0.499 74 T N 1.598 116.187 114.554 0.057 0.000 2.643 74 T HA -0.154 4.196 4.350 0.000 0.000 0.264 74 T C 2.249 176.973 174.700 0.040 0.000 1.045 74 T CA 1.873 63.999 62.100 0.044 0.000 1.155 74 T CB -0.637 68.243 68.868 0.020 0.000 0.863 74 T HN 0.638 nan 8.240 nan 0.000 0.420 75 A N 1.634 124.469 122.820 0.025 0.000 1.892 75 A HA -0.181 4.139 4.320 0.000 0.000 0.218 75 A C 2.172 179.794 177.584 0.064 0.000 1.188 75 A CA 1.870 53.912 52.037 0.009 0.000 0.631 75 A CB -1.271 17.725 19.000 -0.006 0.000 0.822 75 A HN 0.788 nan 8.150 nan 0.000 0.447 76 W N 0.895 122.166 121.300 -0.050 0.000 2.355 76 W HA -0.175 4.486 4.660 0.001 0.000 0.309 76 W C 1.575 178.085 176.519 -0.014 0.000 1.206 76 W CA 1.822 59.147 57.345 -0.035 0.000 1.284 76 W CB -0.438 28.999 29.460 -0.038 0.000 1.145 76 W HN 0.378 nan 8.180 nan 0.000 0.502 77 N N 0.763 119.453 118.700 -0.017 0.000 2.223 77 N HA -0.149 4.591 4.740 0.000 0.000 0.185 77 N C 1.745 177.175 175.510 -0.132 0.000 1.016 77 N CA 1.596 54.581 53.050 -0.109 0.000 0.863 77 N CB -0.677 37.831 38.487 0.036 0.000 0.983 77 N HN 0.072 nan 8.380 nan 0.000 0.429 78 V N 1.394 121.263 119.914 -0.075 0.000 2.307 78 V HA -0.138 3.982 4.120 0.000 0.000 0.245 78 V C 2.351 178.406 176.094 -0.064 0.000 1.045 78 V CA 1.119 63.402 62.300 -0.028 0.000 1.024 78 V CB -0.409 31.426 31.823 0.019 0.000 0.651 78 V HN 0.210 nan 8.190 nan 0.000 0.449 79 L N -0.243 120.898 121.223 -0.137 0.000 2.083 79 L HA -0.198 4.142 4.340 0.000 0.000 0.209 79 L C 2.563 179.265 176.870 -0.281 0.000 1.083 79 L CA 1.787 56.526 54.840 -0.170 0.000 0.752 79 L CB -0.622 41.318 42.059 -0.198 0.000 0.899 79 L HN 0.309 nan 8.230 nan 0.000 0.433 80 K N -0.091 120.023 120.400 -0.478 0.000 1.985 80 K HA -0.177 4.143 4.320 0.000 0.000 0.210 80 K C 2.064 178.534 176.600 -0.217 0.000 1.047 80 K CA 2.061 58.074 56.287 -0.458 0.000 0.932 80 K CB -0.125 32.014 32.500 -0.601 0.000 0.716 80 K HN 0.187 nan 8.250 nan 0.000 0.439 81 T N 0.612 115.071 114.554 -0.159 0.000 2.720 81 T HA -0.148 4.202 4.350 0.000 0.000 0.268 81 T C 1.711 176.383 174.700 -0.046 0.000 1.037 81 T CA 1.542 63.598 62.100 -0.074 0.000 1.144 81 T CB -0.242 68.604 68.868 -0.037 0.000 0.864 81 T HN 0.412 nan 8.240 nan 0.000 0.444 82 A N 0.413 123.210 122.820 -0.038 0.000 2.238 82 A HA 0.250 4.570 4.320 0.000 0.000 0.208 82 A C 0.741 178.314 177.584 -0.018 0.000 1.177 82 A CA 0.430 52.463 52.037 -0.007 0.000 0.804 82 A CB -0.276 18.747 19.000 0.038 0.000 0.823 82 A HN 0.421 nan 8.150 nan 0.000 0.482 83 D N -1.713 118.659 120.400 -0.047 0.000 2.718 83 D HA -0.133 4.508 4.640 0.000 0.000 0.242 83 D C -0.174 176.135 176.300 0.016 0.000 1.123 83 D CA 0.706 54.693 54.000 -0.023 0.000 0.690 83 D CB -1.502 39.300 40.800 0.003 0.000 1.059 83 D HN 0.425 nan 8.370 nan 0.000 0.429 84 L N 0.331 121.517 121.223 -0.062 0.000 3.313 84 L HA 0.137 4.477 4.340 0.000 0.000 0.320 84 L C 1.268 177.956 176.870 -0.304 0.000 1.304 84 L CA -0.734 54.001 54.840 -0.175 0.000 0.920 84 L CB 0.426 42.413 42.059 -0.119 0.000 1.357 84 L HN 0.078 nan 8.230 nan 0.000 0.602 85 L N 0.660 121.788 121.223 -0.159 0.000 2.353 85 L HA -0.157 4.183 4.340 0.000 0.000 0.220 85 L C 2.716 179.563 176.870 -0.039 0.000 1.133 85 L CA 1.710 56.467 54.840 -0.139 0.000 0.798 85 L CB -1.023 40.962 42.059 -0.124 0.000 0.922 85 L HN 0.549 nan 8.230 nan 0.000 0.445 86 H N -2.422 116.660 119.070 0.020 0.000 2.547 86 H HA 0.099 4.655 4.556 0.000 0.000 0.272 86 H C 0.694 176.044 175.328 0.036 0.000 0.989 86 H CA -0.171 55.898 56.048 0.034 0.000 1.214 86 H CB -0.528 29.247 29.762 0.022 0.000 1.389 86 H HN 0.053 nan 8.280 nan 0.000 0.577 87 V N 5.145 124.800 119.914 -0.432 0.000 2.572 87 V HA 0.076 4.197 4.120 0.000 0.000 0.291 87 V C -1.652 174.395 176.094 -0.079 0.000 1.039 87 V CA -1.114 61.047 62.300 -0.231 0.000 1.055 87 V CB 1.265 32.953 31.823 -0.226 0.000 0.969 87 V HN 0.332 nan 8.190 nan 0.000 0.482 88 P HA 0.234 nan 4.420 nan 0.000 0.271 88 P C -0.935 176.303 177.300 -0.102 0.000 1.218 88 P CA -0.072 62.998 63.100 -0.050 0.000 0.780 88 P CB 0.928 32.600 31.700 -0.046 0.000 0.901 89 V N 3.428 123.292 119.914 -0.084 0.000 2.487 89 V HA 0.283 4.403 4.120 0.000 0.000 0.298 89 V C -0.004 176.027 176.094 -0.105 0.000 1.028 89 V CA -0.673 61.563 62.300 -0.107 0.000 0.860 89 V CB 2.197 34.001 31.823 -0.033 0.000 0.991 89 V HN 0.252 nan 8.190 nan 0.000 0.427 90 V N 5.204 125.030 119.914 -0.147 0.000 2.409 90 V HA 0.497 4.617 4.120 0.000 0.000 0.291 90 V C -0.212 175.903 176.094 0.035 0.000 1.020 90 V CA -0.973 61.309 62.300 -0.030 0.000 0.848 90 V CB 1.617 33.468 31.823 0.046 0.000 0.990 90 V HN 0.827 nan 8.190 nan 0.000 0.430 91 K N 2.506 122.906 120.400 0.000 0.000 2.235 91 K HA 0.705 5.026 4.320 0.000 0.000 0.266 91 K C -0.414 176.123 176.600 -0.105 0.000 0.980 91 K CA -0.362 55.893 56.287 -0.053 0.000 0.849 91 K CB 2.027 34.490 32.500 -0.062 0.000 1.098 91 K HN 0.706 nan 8.250 nan 0.000 0.445 92 T N 1.801 116.211 114.554 -0.240 0.000 2.952 92 T HA 0.176 4.527 4.350 0.000 0.000 0.305 92 T C 0.616 175.100 174.700 -0.360 0.000 1.064 92 T CA -0.862 61.003 62.100 -0.392 0.000 1.008 92 T CB 0.480 68.747 68.868 -1.002 0.000 1.078 92 T HN 0.798 nan 8.240 nan 0.000 0.459 93 W N 5.537 126.687 121.300 -0.250 0.000 2.364 93 W HA -0.091 4.569 4.660 0.001 0.000 0.281 93 W C 1.113 177.452 176.519 -0.301 0.000 1.219 93 W CA 0.492 57.664 57.345 -0.289 0.000 1.220 93 W CB -0.645 28.707 29.460 -0.181 0.000 1.127 93 W HN 0.704 nan 8.180 nan 0.000 0.556 94 R N 1.028 120.805 120.500 -1.205 0.000 2.249 94 R HA -0.052 4.288 4.340 0.000 0.000 0.230 94 R C 2.018 177.951 176.300 -0.613 0.000 1.121 94 R CA 1.111 56.502 56.100 -1.181 0.000 0.997 94 R CB -0.502 29.104 30.300 -1.156 0.000 0.867 94 R HN 0.325 nan 8.270 nan 0.000 0.465 95 L N 0.755 121.675 121.223 -0.505 0.000 2.607 95 L HA 0.086 4.427 4.340 0.000 0.000 0.228 95 L C 0.001 176.808 176.870 -0.104 0.000 1.123 95 L CA -0.386 54.296 54.840 -0.263 0.000 0.890 95 L CB -0.105 41.821 42.059 -0.223 0.000 1.103 95 L HN 0.047 nan 8.230 nan 0.000 0.468 96 N N 1.205 119.767 118.700 -0.230 0.000 2.344 96 N HA -0.078 4.662 4.740 0.000 0.000 0.236 96 N C 0.340 175.672 175.510 -0.297 0.000 1.279 96 N CA 0.160 52.969 53.050 -0.401 0.000 0.882 96 N CB 0.261 38.192 38.487 -0.926 0.000 1.110 96 N HN 0.010 nan 8.380 nan 0.000 0.436 97 E N 0.713 120.495 120.200 -0.698 0.000 2.492 97 E HA -0.157 4.193 4.350 0.000 0.000 0.266 97 E C -0.084 176.531 176.600 0.025 0.000 1.047 97 E CA 0.041 56.251 56.400 -0.317 0.000 0.968 97 E CB 0.400 29.838 29.700 -0.437 0.000 0.960 97 E HN 0.329 nan 8.360 nan 0.000 0.452 98 R N 3.680 124.227 120.500 0.078 0.000 2.504 98 R HA -0.104 4.236 4.340 0.000 0.000 0.291 98 R C -0.081 176.254 176.300 0.058 0.000 0.974 98 R CA -0.050 56.136 56.100 0.143 0.000 1.077 98 R CB 0.099 30.494 30.300 0.158 0.000 0.926 98 R HN 0.609 nan 8.270 nan 0.000 0.407 99 H N 4.452 123.523 119.070 0.002 0.000 3.004 99 H HA -0.092 4.464 4.556 0.000 0.000 0.316 99 H C -0.282 174.988 175.328 -0.096 0.000 1.014 99 H CA 0.693 56.581 56.048 -0.266 0.000 1.454 99 H CB 0.571 29.963 29.762 -0.615 0.000 1.472 99 H HN 0.607 nan 8.280 nan 0.000 0.571 100 Y N 3.566 123.674 120.300 -0.320 0.000 2.532 100 Y HA 0.126 4.677 4.550 0.000 0.000 0.283 100 Y C 1.814 177.564 175.900 -0.250 0.000 1.181 100 Y CA 0.144 58.102 58.100 -0.238 0.000 1.256 100 Y CB -0.256 38.089 38.460 -0.192 0.000 1.112 100 Y HN 1.021 nan 8.280 nan 0.000 0.521 101 G N 0.965 109.779 108.800 0.023 0.000 2.574 101 G HA2 -0.395 3.565 3.960 0.000 0.000 0.286 101 G HA3 -0.395 3.565 3.960 0.000 0.000 0.286 101 G C 1.429 176.324 174.900 -0.008 0.000 1.212 101 G CA 0.939 46.063 45.100 0.041 0.000 0.979 101 G HN 0.545 nan 8.290 nan 0.000 0.557 102 S N 0.083 115.734 115.700 -0.081 0.000 2.522 102 S HA 0.213 4.684 4.470 0.000 0.000 0.227 102 S C 2.402 176.982 174.600 -0.033 0.000 0.986 102 S CA 1.414 59.590 58.200 -0.039 0.000 0.929 102 S CB -0.097 63.068 63.200 -0.059 0.000 0.769 102 S HN 0.705 nan 8.310 nan 0.000 0.529 103 L N 0.469 121.615 121.223 -0.128 0.000 2.275 103 L HA 0.040 4.381 4.340 0.000 0.000 0.215 103 L C 1.641 178.618 176.870 0.179 0.000 1.119 103 L CA 0.553 55.336 54.840 -0.096 0.000 0.790 103 L CB -0.609 41.103 42.059 -0.579 0.000 0.919 103 L HN 0.419 nan 8.230 nan 0.000 0.443 104 Q N -0.211 119.694 119.800 0.176 0.000 2.315 104 Q HA 0.139 4.480 4.340 0.000 0.000 0.289 104 Q C 1.271 177.466 176.000 0.326 0.000 1.044 104 Q CA 1.006 56.984 55.803 0.292 0.000 0.920 104 Q CB 0.600 29.411 28.738 0.123 0.000 1.214 104 Q HN 0.341 nan 8.270 nan 0.000 0.392 105 G N 2.314 111.397 108.800 0.472 0.000 2.328 105 G HA2 -0.305 3.655 3.960 0.000 0.000 0.256 105 G HA3 -0.305 3.655 3.960 0.000 0.000 0.256 105 G C -0.210 174.783 174.900 0.155 0.000 1.014 105 G CA 0.294 45.629 45.100 0.393 0.000 0.620 105 G HN 0.483 nan 8.290 nan 0.000 0.530 106 L N 1.258 122.618 121.223 0.227 0.000 2.417 106 L HA 0.411 4.751 4.340 0.000 0.000 0.268 106 L C 0.830 177.722 176.870 0.036 0.000 1.158 106 L CA -0.505 54.439 54.840 0.172 0.000 0.819 106 L CB 0.847 43.066 42.059 0.267 0.000 1.112 106 L HN 0.283 nan 8.230 nan 0.000 0.458 107 N N 1.762 120.426 118.700 -0.060 0.000 2.470 107 N HA 0.029 4.769 4.740 0.000 0.000 0.268 107 N C 0.723 176.080 175.510 -0.255 0.000 1.136 107 N CA 0.085 53.016 53.050 -0.198 0.000 0.961 107 N CB 0.985 39.392 38.487 -0.135 0.000 1.067 107 N HN 0.520 nan 8.380 nan 0.000 0.468 108 K N 1.236 121.326 120.400 -0.516 0.000 2.044 108 K HA -0.191 4.130 4.320 0.000 0.000 0.210 108 K C 1.965 178.476 176.600 -0.149 0.000 1.049 108 K CA 2.041 57.986 56.287 -0.571 0.000 0.927 108 K CB -0.046 32.119 32.500 -0.559 0.000 0.713 108 K HN 0.680 nan 8.250 nan 0.000 0.443 109 S N 0.894 116.527 115.700 -0.112 0.000 2.357 109 S HA -0.161 4.309 4.470 0.000 0.000 0.221 109 S C 2.023 176.632 174.600 0.015 0.000 1.031 109 S CA 1.098 59.279 58.200 -0.032 0.000 0.982 109 S CB -0.175 63.001 63.200 -0.041 0.000 0.853 109 S HN 0.274 nan 8.310 nan 0.000 0.458 110 E N 1.709 121.911 120.200 0.003 0.000 2.267 110 E HA -0.148 4.203 4.350 0.000 0.000 0.197 110 E C 1.764 178.431 176.600 0.111 0.000 0.998 110 E CA 1.761 58.183 56.400 0.037 0.000 0.830 110 E CB -0.542 29.166 29.700 0.014 0.000 0.751 110 E HN 0.873 nan 8.360 nan 0.000 0.491 111 T N -2.609 112.050 114.554 0.175 0.000 3.051 111 T HA 0.320 4.670 4.350 0.000 0.000 0.255 111 T C 1.858 176.759 174.700 0.336 0.000 1.085 111 T CA 0.508 62.809 62.100 0.335 0.000 1.109 111 T CB 0.105 69.264 68.868 0.484 0.000 0.921 111 T HN 0.174 nan 8.240 nan 0.000 0.488 112 A N 2.162 125.108 122.820 0.210 0.000 2.239 112 A HA 0.138 4.458 4.320 0.000 0.000 0.209 112 A C 2.137 179.789 177.584 0.113 0.000 1.171 112 A CA 1.051 53.179 52.037 0.152 0.000 0.768 112 A CB -0.484 18.571 19.000 0.091 0.000 0.790 112 A HN 0.705 nan 8.150 nan 0.000 0.478 113 K N -1.394 119.071 120.400 0.107 0.000 2.412 113 K HA 0.233 4.554 4.320 0.000 0.000 0.202 113 K C 0.849 177.472 176.600 0.037 0.000 1.102 113 K CA -0.010 56.312 56.287 0.058 0.000 1.027 113 K CB 0.160 32.679 32.500 0.032 0.000 0.931 113 K HN 0.139 nan 8.250 nan 0.000 0.557 114 K N 0.443 120.881 120.400 0.064 0.000 2.387 114 K HA 0.155 4.475 4.320 0.000 0.000 0.198 114 K C -1.092 175.340 176.600 -0.279 0.000 1.022 114 K CA 0.091 56.332 56.287 -0.076 0.000 1.128 114 K CB 0.289 32.758 32.500 -0.052 0.000 0.853 114 K HN 0.045 nan 8.250 nan 0.000 0.523 115 Y N -1.406 118.939 120.300 0.075 0.000 2.702 115 Y HA 0.205 4.755 4.550 0.000 0.000 0.336 115 Y C 0.377 176.275 175.900 -0.002 0.000 1.203 115 Y CA -1.293 56.840 58.100 0.056 0.000 1.072 115 Y CB 0.631 39.165 38.460 0.123 0.000 1.327 115 Y HN -0.027 nan 8.280 nan 0.000 0.456 116 G N 0.597 109.474 108.800 0.128 0.000 2.464 116 G HA2 0.142 4.102 3.960 0.000 0.000 0.231 116 G HA3 0.142 4.102 3.960 0.000 0.000 0.231 116 G C 0.560 175.462 174.900 0.003 0.000 1.267 116 G CA 0.090 45.202 45.100 0.020 0.000 0.863 116 G HN 0.825 nan 8.290 nan 0.000 0.559 117 E N 0.472 120.672 120.200 -0.001 0.000 2.478 117 E HA -0.038 4.312 4.350 0.000 0.000 0.198 117 E C 0.979 177.553 176.600 -0.044 0.000 1.046 117 E CA 0.625 57.023 56.400 -0.003 0.000 0.870 117 E CB 0.247 29.950 29.700 0.006 0.000 0.818 117 E HN 0.454 nan 8.360 nan 0.000 0.527 118 E N 0.431 120.582 120.200 -0.082 0.000 2.415 118 E HA -0.004 4.346 4.350 0.000 0.000 0.197 118 E C 1.797 178.256 176.600 -0.234 0.000 1.007 118 E CA 0.197 56.526 56.400 -0.119 0.000 0.890 118 E CB 0.221 29.866 29.700 -0.091 0.000 0.891 118 E HN 0.211 nan 8.360 nan 0.000 0.496 119 Q N 0.663 120.261 119.800 -0.336 0.000 2.016 119 Q HA -0.086 4.255 4.340 0.000 0.000 0.200 119 Q C 2.397 177.865 176.000 -0.887 0.000 0.978 119 Q CA 1.494 56.846 55.803 -0.752 0.000 0.833 119 Q CB -0.535 27.675 28.738 -0.880 0.000 0.895 119 Q HN 0.313 nan 8.270 nan 0.000 0.427 120 V N -0.708 118.960 119.914 -0.409 0.000 2.546 120 V HA -0.229 3.892 4.120 0.000 0.000 0.254 120 V C 2.222 178.311 176.094 -0.007 0.000 1.076 120 V CA 2.264 64.545 62.300 -0.032 0.000 1.087 120 V CB -0.564 31.365 31.823 0.177 0.000 0.674 120 V HN 0.202 nan 8.190 nan 0.000 0.470 121 K N 0.169 120.520 120.400 -0.080 0.000 2.031 121 K HA 0.043 4.363 4.320 0.000 0.000 0.205 121 K C 2.130 178.706 176.600 -0.040 0.000 1.049 121 K CA 1.830 58.097 56.287 -0.033 0.000 0.939 121 K CB -0.274 32.203 32.500 -0.039 0.000 0.717 121 K HN 0.566 nan 8.250 nan 0.000 0.438 122 I N -0.073 120.419 120.570 -0.131 0.000 2.264 122 I HA -0.290 3.880 4.170 0.000 0.000 0.248 122 I C 1.806 177.941 176.117 0.031 0.000 1.111 122 I CA 1.003 62.244 61.300 -0.099 0.000 1.382 122 I CB -0.271 37.601 38.000 -0.214 0.000 1.060 122 I HN 0.369 nan 8.210 nan 0.000 0.418 123 W N 0.674 121.925 121.300 -0.081 0.000 2.584 123 W HA 0.019 4.679 4.660 0.001 0.000 0.264 123 W C 2.675 179.118 176.519 -0.128 0.000 1.264 123 W CA 0.605 57.873 57.345 -0.129 0.000 1.306 123 W CB -0.593 28.736 29.460 -0.219 0.000 1.110 123 W HN 0.117 nan 8.180 nan 0.000 0.606 124 R N -0.664 119.908 120.500 0.121 0.000 2.167 124 R HA 0.058 4.398 4.340 0.000 0.000 0.201 124 R C 1.848 178.195 176.300 0.077 0.000 1.024 124 R CA 0.548 56.684 56.100 0.059 0.000 1.053 124 R CB 0.225 30.575 30.300 0.083 0.000 0.987 124 R HN -0.130 nan 8.270 nan 0.000 0.493 125 R N 0.038 120.584 120.500 0.076 0.000 2.446 125 R HA 0.124 4.464 4.340 0.000 0.000 0.254 125 R C 0.387 176.741 176.300 0.090 0.000 0.918 125 R CA 0.086 56.232 56.100 0.077 0.000 1.069 125 R CB 0.697 31.030 30.300 0.056 0.000 1.194 125 R HN 0.112 nan 8.270 nan 0.000 0.534 126 S N -1.627 114.129 115.700 0.094 0.000 2.632 126 S HA 0.039 4.509 4.470 0.000 0.000 0.267 126 S C 0.577 175.285 174.600 0.179 0.000 1.193 126 S CA -0.404 57.867 58.200 0.119 0.000 1.003 126 S CB 0.462 63.719 63.200 0.096 0.000 1.073 126 S HN 0.228 nan 8.310 nan 0.000 0.553 127 Y N 0.435 120.764 120.300 0.049 0.000 2.581 127 Y HA 0.224 4.774 4.550 0.001 0.000 0.271 127 Y C 0.776 176.709 175.900 0.055 0.000 1.100 127 Y CA 0.935 59.065 58.100 0.050 0.000 1.281 127 Y CB 0.386 38.869 38.460 0.039 0.000 1.237 127 Y HN 0.811 nan 8.280 nan 0.000 0.514 128 D N -0.646 119.789 120.400 0.058 0.000 2.636 128 D HA 0.171 4.811 4.640 0.000 0.000 0.270 128 D C -0.641 175.679 176.300 0.034 0.000 1.430 128 D CA 0.144 54.138 54.000 -0.011 0.000 0.796 128 D CB -0.883 39.964 40.800 0.077 0.000 1.117 128 D HN 0.271 nan 8.370 nan 0.000 0.480 129 I N 2.326 122.935 120.570 0.065 0.000 2.428 129 I HA 0.286 4.456 4.170 0.000 0.000 0.279 129 I C -2.352 173.851 176.117 0.144 0.000 1.040 129 I CA -1.989 59.375 61.300 0.107 0.000 1.171 129 I CB 1.736 39.811 38.000 0.125 0.000 1.312 129 I HN -0.242 nan 8.210 nan 0.000 0.470 130 P HA 0.263 nan 4.420 nan 0.000 0.272 130 P C -2.636 174.563 177.300 -0.169 0.000 1.223 130 P CA -1.346 61.741 63.100 -0.022 0.000 0.784 130 P CB 0.018 31.694 31.700 -0.041 0.000 0.923 131 P HA 0.243 nan 4.420 nan 0.000 0.274 131 P C -2.358 174.545 177.300 -0.662 0.000 1.256 131 P CA -1.744 60.708 63.100 -1.081 0.000 0.795 131 P CB -1.339 29.811 31.700 -0.917 0.000 1.038 132 P HA -0.006 nan 4.420 nan 0.000 0.262 132 P C -0.493 176.670 177.300 -0.229 0.000 1.182 132 P CA 0.506 63.386 63.100 -0.368 0.000 0.761 132 P CB 0.087 31.588 31.700 -0.332 0.000 0.795 133 K N 2.811 123.128 120.400 -0.140 0.000 2.448 133 K HA 0.127 4.448 4.320 0.000 0.000 0.278 133 K C 0.564 177.129 176.600 -0.058 0.000 1.009 133 K CA -0.258 55.986 56.287 -0.071 0.000 0.995 133 K CB 0.008 32.446 32.500 -0.105 0.000 0.917 133 K HN 0.396 nan 8.250 nan 0.000 0.481 134 L N 2.587 123.836 121.223 0.043 0.000 2.473 134 L HA 0.014 4.355 4.340 0.000 0.000 0.268 134 L C 0.514 177.342 176.870 -0.070 0.000 1.215 134 L CA 0.017 54.894 54.840 0.062 0.000 0.823 134 L CB 0.344 42.533 42.059 0.216 0.000 1.099 134 L HN 0.605 nan 8.230 nan 0.000 0.483 135 D N 1.716 122.061 120.400 -0.090 0.000 2.304 135 D HA 0.039 4.679 4.640 0.000 0.000 0.247 135 D C 0.624 176.817 176.300 -0.179 0.000 1.089 135 D CA -0.336 53.540 54.000 -0.206 0.000 0.910 135 D CB 1.416 42.132 40.800 -0.141 0.000 1.199 135 D HN 0.444 nan 8.370 nan 0.000 0.426 136 K N 0.802 120.951 120.400 -0.418 0.000 2.160 136 K HA -0.207 4.114 4.320 0.000 0.000 0.206 136 K C 0.958 177.414 176.600 -0.239 0.000 1.047 136 K CA 1.459 57.295 56.287 -0.752 0.000 0.930 136 K CB 0.179 32.159 32.500 -0.866 0.000 0.720 136 K HN 0.331 nan 8.250 nan 0.000 0.450 137 E N 0.423 120.586 120.200 -0.062 0.000 2.447 137 E HA -0.010 4.340 4.350 0.000 0.000 0.195 137 E C 0.076 176.740 176.600 0.107 0.000 1.028 137 E CA 0.010 56.461 56.400 0.086 0.000 0.876 137 E CB 0.143 29.837 29.700 -0.010 0.000 0.885 137 E HN 0.200 nan 8.360 nan 0.000 0.500 138 D N 1.046 121.515 120.400 0.114 0.000 2.423 138 D HA -0.064 4.576 4.640 0.000 0.000 0.238 138 D C 0.650 177.059 176.300 0.181 0.000 1.142 138 D CA 0.229 54.303 54.000 0.123 0.000 0.884 138 D CB 0.586 41.465 40.800 0.132 0.000 1.199 138 D HN 0.272 nan 8.370 nan 0.000 0.438 139 N N 2.513 121.266 118.700 0.088 0.000 2.457 139 N HA -0.097 4.643 4.740 0.000 0.000 0.180 139 N C 1.119 176.736 175.510 0.180 0.000 1.050 139 N CA 0.059 53.140 53.050 0.053 0.000 0.906 139 N CB 0.159 38.644 38.487 -0.002 0.000 0.968 139 N HN 0.269 nan 8.380 nan 0.000 0.445 140 R N -0.378 120.249 120.500 0.212 0.000 2.276 140 R HA -0.020 4.320 4.340 0.000 0.000 0.203 140 R C -0.045 176.445 176.300 0.317 0.000 1.017 140 R CA -0.019 56.217 56.100 0.227 0.000 1.010 140 R CB -0.189 30.221 30.300 0.183 0.000 0.900 140 R HN 0.285 nan 8.270 nan 0.000 0.469 141 W N 3.505 124.926 121.300 0.203 0.000 2.476 141 W HA -0.005 4.655 4.660 -0.000 0.000 0.338 141 W C -1.912 174.673 176.519 0.111 0.000 1.328 141 W CA -2.031 55.399 57.345 0.142 0.000 1.300 141 W CB 0.574 30.139 29.460 0.174 0.000 1.252 141 W HN -0.033 nan 8.180 nan 0.000 0.568 142 P HA -0.151 nan 4.420 nan 0.000 0.216 142 P C 1.630 178.579 177.300 -0.585 0.000 1.150 142 P CA 2.627 65.534 63.100 -0.322 0.000 0.843 142 P CB -0.127 31.199 31.700 -0.623 0.000 0.787 143 G N -1.419 106.380 108.800 -1.669 0.000 2.615 143 G HA2 -0.222 3.738 3.960 0.000 0.000 0.213 143 G HA3 -0.222 3.738 3.960 0.000 0.000 0.213 143 G C 1.198 175.549 174.900 -0.914 0.000 1.135 143 G CA 0.554 44.566 45.100 -1.813 0.000 0.772 143 G HN 0.387 nan 8.290 nan 0.000 0.542 144 H N -0.821 118.072 119.070 -0.294 0.000 2.592 144 H HA 0.093 4.649 4.556 0.000 0.000 0.265 144 H C 0.377 175.691 175.328 -0.023 0.000 0.955 144 H CA -0.064 55.983 56.048 -0.001 0.000 1.175 144 H CB 0.514 30.360 29.762 0.140 0.000 1.433 144 H HN 0.247 nan 8.280 nan 0.000 0.537 145 N N 1.923 120.656 118.700 0.055 0.000 2.426 145 N HA -0.006 4.734 4.740 0.000 0.000 0.257 145 N C 1.538 177.006 175.510 -0.069 0.000 1.002 145 N CA -0.017 53.049 53.050 0.026 0.000 0.942 145 N CB 1.695 40.225 38.487 0.073 0.000 1.112 145 N HN -0.046 nan 8.380 nan 0.000 0.499 146 V N 2.572 122.437 119.914 -0.082 0.000 2.527 146 V HA -0.214 3.906 4.120 0.000 0.000 0.255 146 V C 2.080 178.049 176.094 -0.209 0.000 1.081 146 V CA 1.389 63.622 62.300 -0.112 0.000 1.092 146 V CB -0.984 30.788 31.823 -0.084 0.000 0.673 146 V HN 0.422 nan 8.190 nan 0.000 0.470 147 V N -0.169 119.531 119.914 -0.356 0.000 2.439 147 V HA -0.263 3.858 4.120 0.000 0.000 0.253 147 V C 1.988 177.661 176.094 -0.702 0.000 1.074 147 V CA 2.412 64.348 62.300 -0.607 0.000 1.076 147 V CB -0.873 30.424 31.823 -0.878 0.000 0.664 147 V HN 0.749 nan 8.190 nan 0.000 0.461 148 Y N -0.759 119.467 120.300 -0.124 0.000 2.658 148 Y HA 0.250 4.800 4.550 0.000 0.000 0.276 148 Y C 1.771 177.568 175.900 -0.172 0.000 1.167 148 Y CA -0.580 57.420 58.100 -0.167 0.000 1.230 148 Y CB -0.508 37.810 38.460 -0.236 0.000 1.144 148 Y HN 0.198 nan 8.280 nan 0.000 0.529 149 K N 0.813 121.180 120.400 -0.055 0.000 2.152 149 K HA -0.167 4.153 4.320 0.000 0.000 0.206 149 K C 0.336 176.914 176.600 -0.037 0.000 1.048 149 K CA 1.739 57.994 56.287 -0.053 0.000 0.933 149 K CB 0.042 32.508 32.500 -0.058 0.000 0.721 149 K HN 0.186 nan 8.250 nan 0.000 0.447 150 N N 0.692 119.378 118.700 -0.022 0.000 2.321 150 N HA 0.108 4.848 4.740 0.000 0.000 0.242 150 N C -1.373 174.142 175.510 0.008 0.000 1.141 150 N CA 0.026 53.073 53.050 -0.005 0.000 0.864 150 N CB 1.314 39.801 38.487 0.000 0.000 1.100 150 N HN -0.080 nan 8.380 nan 0.000 0.510 151 V N 1.663 121.563 119.914 -0.024 0.000 2.623 151 V HA 0.348 4.468 4.120 0.000 0.000 0.304 151 V C -2.295 173.724 176.094 -0.125 0.000 1.054 151 V CA -1.860 60.403 62.300 -0.063 0.000 0.882 151 V CB 2.596 34.329 31.823 -0.150 0.000 1.002 151 V HN -0.079 nan 8.190 nan 0.000 0.424 152 P HA 0.081 nan 4.420 nan 0.000 0.260 152 P C 0.537 177.727 177.300 -0.183 0.000 1.172 152 P CA 0.213 63.255 63.100 -0.096 0.000 0.760 152 P CB 0.399 32.067 31.700 -0.054 0.000 0.773 153 K N 1.880 122.191 120.400 -0.149 0.000 2.209 153 K HA -0.148 4.173 4.320 0.000 0.000 0.204 153 K C 0.861 177.372 176.600 -0.149 0.000 1.048 153 K CA 1.532 57.693 56.287 -0.211 0.000 0.940 153 K CB -0.273 32.188 32.500 -0.064 0.000 0.729 153 K HN 0.545 nan 8.250 nan 0.000 0.451 154 D N 0.623 120.975 120.400 -0.080 0.000 2.378 154 D HA -0.066 4.574 4.640 0.000 0.000 0.227 154 D C 1.262 177.453 176.300 -0.182 0.000 1.012 154 D CA 0.543 54.494 54.000 -0.081 0.000 0.905 154 D CB -0.091 40.702 40.800 -0.013 0.000 0.895 154 D HN 0.180 nan 8.370 nan 0.000 0.532 155 A N 0.057 122.699 122.820 -0.296 0.000 2.178 155 A HA 0.215 4.535 4.320 0.000 0.000 0.211 155 A C 0.874 178.067 177.584 -0.652 0.000 1.157 155 A CA -0.110 51.700 52.037 -0.378 0.000 0.780 155 A CB -0.170 18.584 19.000 -0.410 0.000 0.828 155 A HN 0.219 nan 8.150 nan 0.000 0.476 156 L N 1.920 122.720 121.223 -0.706 0.000 2.289 156 L HA 0.345 4.685 4.340 0.000 0.000 0.285 156 L C -2.228 174.114 176.870 -0.880 0.000 1.049 156 L CA -2.163 52.139 54.840 -0.897 0.000 0.804 156 L CB 1.142 42.613 42.059 -0.981 0.000 1.195 156 L HN 0.077 nan 8.230 nan 0.000 0.428 157 P HA 0.090 nan 4.420 nan 0.000 0.275 157 P C 0.041 176.714 177.300 -1.045 0.000 1.228 157 P CA -0.095 62.479 63.100 -0.878 0.000 0.786 157 P CB 0.646 31.868 31.700 -0.796 0.000 0.927 158 F N -0.122 119.582 119.950 -0.409 0.000 2.512 158 F HA 0.112 4.639 4.527 0.000 0.000 0.296 158 F C 1.570 177.210 175.800 -0.267 0.000 1.110 158 F CA 0.715 58.548 58.000 -0.278 0.000 1.446 158 F CB 0.359 39.263 39.000 -0.161 0.000 1.092 158 F HN 0.293 nan 8.300 nan 0.000 0.554 159 T N -0.605 113.869 114.554 -0.134 0.000 2.893 159 T HA 0.308 4.658 4.350 0.000 0.000 0.337 159 T C -1.721 172.946 174.700 -0.055 0.000 1.587 159 T CA -0.644 61.457 62.100 0.001 0.000 1.066 159 T CB 1.521 70.379 68.868 -0.016 0.000 1.414 159 T HN 0.031 nan 8.240 nan 0.000 0.488 160 E N 0.823 121.032 120.200 0.015 0.000 2.340 160 E HA 0.597 4.947 4.350 0.000 0.000 0.273 160 E C -0.781 175.826 176.600 0.010 0.000 0.891 160 E CA -0.955 55.448 56.400 0.005 0.000 0.757 160 E CB 1.821 31.544 29.700 0.039 0.000 1.231 160 E HN 0.883 nan 8.360 nan 0.000 0.439 161 C N 1.094 120.380 119.300 -0.023 0.000 2.486 161 C HA 0.464 4.925 4.460 0.000 0.000 0.348 161 C C 1.841 176.769 174.990 -0.104 0.000 1.203 161 C CA -0.842 58.148 59.018 -0.047 0.000 1.911 161 C CB 0.010 27.706 27.740 -0.072 0.000 2.340 161 C HN 0.996 nan 8.230 nan 0.000 0.511 162 L N 1.240 122.375 121.223 -0.147 0.000 2.129 162 L HA -0.174 4.166 4.340 0.000 0.000 0.212 162 L C 2.748 179.406 176.870 -0.354 0.000 1.087 162 L CA 2.090 56.821 54.840 -0.181 0.000 0.757 162 L CB -0.529 41.455 42.059 -0.126 0.000 0.896 162 L HN 1.030 nan 8.230 nan 0.000 0.434 163 K N -0.178 119.829 120.400 -0.654 0.000 2.057 163 K HA -0.206 4.115 4.320 0.000 0.000 0.207 163 K C 1.575 178.070 176.600 -0.176 0.000 1.049 163 K CA 1.730 57.688 56.287 -0.548 0.000 0.931 163 K CB -0.073 32.102 32.500 -0.542 0.000 0.714 163 K HN 0.407 nan 8.250 nan 0.000 0.440 164 D N 0.221 120.546 120.400 -0.125 0.000 2.123 164 D HA -0.146 4.495 4.640 0.000 0.000 0.196 164 D C 1.803 178.100 176.300 -0.004 0.000 0.992 164 D CA 1.607 55.584 54.000 -0.037 0.000 0.833 164 D CB -0.367 40.419 40.800 -0.023 0.000 0.954 164 D HN 0.307 nan 8.370 nan 0.000 0.455 165 T N 1.154 115.703 114.554 -0.009 0.000 2.708 165 T HA -0.097 4.254 4.350 0.000 0.000 0.266 165 T C 2.372 177.070 174.700 -0.004 0.000 1.037 165 T CA 0.776 62.892 62.100 0.026 0.000 1.146 165 T CB -0.388 68.507 68.868 0.045 0.000 0.865 165 T HN -0.027 nan 8.240 nan 0.000 0.435 166 V N 1.742 121.647 119.914 -0.014 0.000 2.255 166 V HA -0.225 3.895 4.120 0.000 0.000 0.247 166 V C 2.513 178.597 176.094 -0.016 0.000 1.051 166 V CA 1.829 64.125 62.300 -0.007 0.000 1.018 166 V CB -0.669 31.185 31.823 0.052 0.000 0.641 166 V HN 0.566 nan 8.190 nan 0.000 0.445 167 E N 0.302 120.504 120.200 0.003 0.000 2.118 167 E HA -0.276 4.075 4.350 0.000 0.000 0.195 167 E C 2.281 178.886 176.600 0.009 0.000 0.992 167 E CA 1.677 58.088 56.400 0.019 0.000 0.804 167 E CB -0.195 29.524 29.700 0.032 0.000 0.741 167 E HN 0.739 nan 8.360 nan 0.000 0.458 168 R N 0.028 120.526 120.500 -0.004 0.000 2.246 168 R HA 0.061 4.401 4.340 0.000 0.000 0.199 168 R C 1.932 178.138 176.300 -0.157 0.000 0.984 168 R CA 0.365 56.435 56.100 -0.049 0.000 1.015 168 R CB -0.270 30.037 30.300 0.011 0.000 0.930 168 R HN -0.082 nan 8.270 nan 0.000 0.475 169 V N 1.016 120.861 119.914 -0.116 0.000 2.323 169 V HA -0.127 3.993 4.120 0.000 0.000 0.244 169 V C 2.232 178.275 176.094 -0.086 0.000 1.041 169 V CA 1.181 63.407 62.300 -0.124 0.000 1.025 169 V CB -0.342 31.416 31.823 -0.108 0.000 0.656 169 V HN 0.291 nan 8.190 nan 0.000 0.451 170 L N 0.016 121.169 121.223 -0.118 0.000 2.131 170 L HA -0.089 4.252 4.340 0.000 0.000 0.210 170 L C 0.103 176.892 176.870 -0.135 0.000 1.092 170 L CA 2.298 57.005 54.840 -0.221 0.000 0.759 170 L CB -2.507 39.402 42.059 -0.250 0.000 0.903 170 L HN 0.350 nan 8.230 nan 0.000 0.435 171 P HA -0.212 nan 4.420 nan 0.000 0.216 171 P C 1.743 179.067 177.300 0.041 0.000 1.150 171 P CA 1.243 64.385 63.100 0.071 0.000 0.837 171 P CB -0.122 31.621 31.700 0.072 0.000 0.786 172 F N -1.050 118.838 119.950 -0.105 0.000 2.325 172 F HA -0.077 4.450 4.527 0.000 0.000 0.299 172 F C 2.162 177.885 175.800 -0.129 0.000 1.090 172 F CA 0.914 58.860 58.000 -0.090 0.000 1.392 172 F CB -0.463 38.441 39.000 -0.160 0.000 1.053 172 F HN 0.007 nan 8.300 nan 0.000 0.521 173 W N -0.130 121.009 121.300 -0.269 0.000 2.441 173 W HA -0.222 4.438 4.660 0.000 0.000 0.302 173 W C 1.476 177.764 176.519 -0.385 0.000 1.191 173 W CA 1.209 58.309 57.345 -0.407 0.000 1.327 173 W CB -1.000 28.148 29.460 -0.518 0.000 1.128 173 W HN -0.010 nan 8.180 nan 0.000 0.522 174 F N 2.018 121.776 119.950 -0.319 0.000 2.234 174 F HA -0.145 4.382 4.527 0.000 0.000 0.299 174 F C 2.138 177.660 175.800 -0.463 0.000 1.087 174 F CA 1.666 59.422 58.000 -0.405 0.000 1.340 174 F CB -1.188 37.700 39.000 -0.188 0.000 1.031 174 F HN -0.145 nan 8.300 nan 0.000 0.500 175 D N -2.082 118.115 120.400 -0.338 0.000 2.201 175 D HA -0.046 4.594 4.640 0.000 0.000 0.209 175 D C 2.153 177.888 176.300 -0.943 0.000 0.961 175 D CA 1.265 54.883 54.000 -0.637 0.000 0.861 175 D CB -0.058 40.301 40.800 -0.736 0.000 0.997 175 D HN 0.293 nan 8.370 nan 0.000 0.486 176 H N -0.927 117.742 119.070 -0.668 0.000 2.326 176 H HA 0.266 4.822 4.556 0.000 0.000 0.272 176 H C 2.287 177.176 175.328 -0.730 0.000 0.949 176 H CA -0.093 55.511 56.048 -0.741 0.000 1.175 176 H CB 0.339 29.431 29.762 -1.116 0.000 1.462 176 H HN -0.015 nan 8.280 nan 0.000 0.514 177 I N 1.644 121.740 120.570 -0.789 0.000 2.163 177 I HA -0.243 3.927 4.170 0.000 0.000 0.243 177 I C 2.781 178.497 176.117 -0.669 0.000 1.085 177 I CA 1.385 62.294 61.300 -0.652 0.000 1.347 177 I CB -0.180 37.627 38.000 -0.321 0.000 1.044 177 I HN 0.182 nan 8.210 nan 0.000 0.408 178 A N 0.823 123.002 122.820 -1.069 0.000 1.841 178 A HA -0.065 4.256 4.320 0.000 0.000 0.214 178 A C 0.084 177.329 177.584 -0.566 0.000 1.195 178 A CA 1.416 52.790 52.037 -1.105 0.000 0.611 178 A CB -1.970 16.187 19.000 -1.405 0.000 0.835 178 A HN 0.226 nan 8.150 nan 0.000 0.443 179 P HA -0.207 nan 4.420 nan 0.000 0.218 179 P C 0.531 177.696 177.300 -0.224 0.000 1.154 179 P CA 1.813 64.746 63.100 -0.277 0.000 0.872 179 P CB -0.138 31.422 31.700 -0.234 0.000 0.790 180 D N -0.959 119.323 120.400 -0.196 0.000 2.092 180 D HA -0.152 4.488 4.640 0.000 0.000 0.193 180 D C 1.963 178.183 176.300 -0.133 0.000 0.994 180 D CA 1.051 54.999 54.000 -0.087 0.000 0.828 180 D CB -0.848 39.979 40.800 0.045 0.000 0.963 180 D HN 0.153 nan 8.370 nan 0.000 0.450 181 I N 0.414 120.852 120.570 -0.221 0.000 2.151 181 I HA -0.275 3.895 4.170 0.000 0.000 0.243 181 I C 2.370 178.117 176.117 -0.616 0.000 1.080 181 I CA 0.818 61.916 61.300 -0.337 0.000 1.339 181 I CB -0.319 37.479 38.000 -0.336 0.000 1.039 181 I HN 0.028 nan 8.210 nan 0.000 0.409 182 L N 0.534 121.455 121.223 -0.504 0.000 2.353 182 L HA -0.152 4.188 4.340 0.000 0.000 0.220 182 L C 2.267 179.043 176.870 -0.157 0.000 1.133 182 L CA 0.804 55.416 54.840 -0.381 0.000 0.798 182 L CB -0.458 41.468 42.059 -0.222 0.000 0.922 182 L HN 0.266 nan 8.230 nan 0.000 0.445 183 A N -1.281 121.464 122.820 -0.124 0.000 2.379 183 A HA 0.084 4.404 4.320 0.000 0.000 0.236 183 A C 0.796 178.400 177.584 0.033 0.000 1.272 183 A CA 0.115 52.136 52.037 -0.026 0.000 0.886 183 A CB -0.253 18.730 19.000 -0.029 0.000 0.962 183 A HN 0.529 nan 8.150 nan 0.000 0.504 184 N N -1.142 117.596 118.700 0.063 0.000 2.850 184 N HA -0.163 4.577 4.740 0.000 0.000 0.249 184 N C -0.117 175.468 175.510 0.125 0.000 1.060 184 N CA 1.526 54.677 53.050 0.169 0.000 0.825 184 N CB -1.309 37.275 38.487 0.162 0.000 1.132 184 N HN 0.871 nan 8.380 nan 0.000 0.564 185 K N 0.082 120.529 120.400 0.079 0.000 2.138 185 K HA 0.406 4.726 4.320 0.000 0.000 0.263 185 K C -0.462 176.220 176.600 0.137 0.000 0.965 185 K CA -0.803 55.544 56.287 0.100 0.000 0.868 185 K CB 1.297 33.844 32.500 0.080 0.000 1.083 185 K HN -0.194 nan 8.250 nan 0.000 0.443 186 K N 2.752 123.261 120.400 0.182 0.000 2.285 186 K HA 0.160 4.481 4.320 0.000 0.000 0.286 186 K C -0.366 176.433 176.600 0.333 0.000 1.072 186 K CA -0.564 55.883 56.287 0.267 0.000 0.913 186 K CB 1.392 34.046 32.500 0.257 0.000 1.067 186 K HN 0.597 nan 8.250 nan 0.000 0.479 187 V N 3.360 123.458 119.914 0.306 0.000 2.581 187 V HA 0.578 4.698 4.120 0.000 0.000 0.303 187 V C -0.554 175.610 176.094 0.117 0.000 1.041 187 V CA -1.071 61.365 62.300 0.226 0.000 0.907 187 V CB 1.827 33.794 31.823 0.239 0.000 0.994 187 V HN 0.857 nan 8.190 nan 0.000 0.442 188 M N 6.131 125.582 119.600 -0.248 0.000 2.364 188 M HA 0.676 5.156 4.480 0.000 0.000 0.334 188 M C -1.690 174.515 176.300 -0.159 0.000 1.107 188 M CA -0.577 54.455 55.300 -0.446 0.000 0.988 188 M CB 1.873 33.702 32.600 -1.286 0.000 1.673 188 M HN 0.567 nan 8.290 nan 0.000 0.441 189 V N 4.861 124.741 119.914 -0.057 0.000 2.311 189 V HA 0.528 4.648 4.120 0.000 0.000 0.275 189 V C 0.120 176.178 176.094 -0.060 0.000 1.022 189 V CA -0.677 61.629 62.300 0.010 0.000 0.830 189 V CB 0.629 32.491 31.823 0.065 0.000 1.012 189 V HN 0.904 nan 8.190 nan 0.000 0.452 190 A N 4.549 127.321 122.820 -0.080 0.000 2.621 190 A HA 0.852 5.172 4.320 0.000 0.000 0.329 190 A C 0.485 177.999 177.584 -0.118 0.000 1.458 190 A CA 0.397 52.375 52.037 -0.099 0.000 1.052 190 A CB 0.286 19.225 19.000 -0.101 0.000 1.142 190 A HN 1.068 nan 8.150 nan 0.000 0.523 191 A N 2.322 125.061 122.820 -0.135 0.000 3.884 191 A HA 0.853 5.173 4.320 0.000 0.000 0.170 191 A C -0.117 177.253 177.584 -0.356 0.000 0.825 191 A CA -0.424 51.490 52.037 -0.205 0.000 0.978 191 A CB 0.606 19.571 19.000 -0.058 0.000 1.566 191 A HN 0.758 nan 8.150 nan 0.000 0.770 192 H N -1.377 117.713 119.070 0.032 0.000 2.670 192 H HA 0.404 4.960 4.556 0.001 0.000 0.361 192 H C 1.323 176.657 175.328 0.011 0.000 1.169 192 H CA -0.050 56.038 56.048 0.066 0.000 1.198 192 H CB 1.620 31.431 29.762 0.082 0.000 1.700 192 H HN 0.758 nan 8.280 nan 0.000 0.542 193 G N 1.257 110.121 108.800 0.106 0.000 2.469 193 G HA2 -0.318 3.642 3.960 0.000 0.000 0.219 193 G HA3 -0.318 3.642 3.960 0.000 0.000 0.219 193 G C 1.193 176.146 174.900 0.088 0.000 1.150 193 G CA 1.013 46.151 45.100 0.064 0.000 0.763 193 G HN 0.605 nan 8.290 nan 0.000 0.561 194 N N 0.288 119.062 118.700 0.124 0.000 2.142 194 N HA -0.096 4.645 4.740 0.000 0.000 0.186 194 N C 2.586 178.140 175.510 0.073 0.000 1.023 194 N CA 1.490 54.605 53.050 0.109 0.000 0.852 194 N CB -0.019 38.547 38.487 0.131 0.000 0.998 194 N HN 0.445 nan 8.380 nan 0.000 0.424 195 S N 0.665 116.411 115.700 0.076 0.000 2.387 195 S HA -0.017 4.453 4.470 0.000 0.000 0.226 195 S C 1.914 176.507 174.600 -0.012 0.000 1.026 195 S CA 0.596 58.811 58.200 0.026 0.000 0.972 195 S CB -0.603 62.614 63.200 0.029 0.000 0.814 195 S HN 0.206 nan 8.310 nan 0.000 0.477 196 L N 0.844 122.068 121.223 0.001 0.000 2.131 196 L HA 0.015 4.355 4.340 0.000 0.000 0.210 196 L C 3.072 179.911 176.870 -0.052 0.000 1.092 196 L CA 1.083 55.900 54.840 -0.038 0.000 0.759 196 L CB -0.427 41.621 42.059 -0.018 0.000 0.903 196 L HN 0.285 nan 8.230 nan 0.000 0.435 197 R N -0.174 120.321 120.500 -0.007 0.000 2.148 197 R HA -0.081 4.259 4.340 0.000 0.000 0.227 197 R C 2.331 178.620 176.300 -0.018 0.000 1.103 197 R CA 1.023 57.124 56.100 0.001 0.000 0.983 197 R CB -0.437 29.893 30.300 0.051 0.000 0.874 197 R HN 0.424 nan 8.270 nan 0.000 0.451 198 G N 1.023 109.806 108.800 -0.028 0.000 2.402 198 G HA2 -0.230 3.731 3.960 0.000 0.000 0.216 198 G HA3 -0.230 3.731 3.960 0.000 0.000 0.216 198 G C 1.264 176.078 174.900 -0.144 0.000 1.162 198 G CA 0.243 45.314 45.100 -0.049 0.000 0.777 198 G HN 0.090 nan 8.290 nan 0.000 0.539 199 L N 1.061 122.156 121.223 -0.214 0.000 2.027 199 L HA -0.030 4.310 4.340 0.000 0.000 0.206 199 L C 3.210 179.827 176.870 -0.421 0.000 1.074 199 L CA 1.803 56.408 54.840 -0.392 0.000 0.745 199 L CB -0.586 41.254 42.059 -0.365 0.000 0.898 199 L HN 0.228 nan 8.230 nan 0.000 0.433 200 V N -2.793 116.937 119.914 -0.306 0.000 2.548 200 V HA -0.228 3.892 4.120 0.000 0.000 0.249 200 V C 2.505 178.480 176.094 -0.198 0.000 1.055 200 V CA 1.727 63.849 62.300 -0.298 0.000 1.065 200 V CB -0.972 30.746 31.823 -0.175 0.000 0.681 200 V HN 0.491 nan 8.190 nan 0.000 0.462 201 K N 0.456 120.783 120.400 -0.122 0.000 2.034 201 K HA -0.369 3.952 4.320 0.000 0.000 0.214 201 K C 2.325 178.874 176.600 -0.085 0.000 1.051 201 K CA 2.566 58.811 56.287 -0.070 0.000 0.931 201 K CB -0.552 31.944 32.500 -0.007 0.000 0.715 201 K HN 0.771 nan 8.250 nan 0.000 0.446 202 H N 0.087 119.029 119.070 -0.213 0.000 2.321 202 H HA -0.049 4.507 4.556 0.001 0.000 0.300 202 H C 1.943 177.126 175.328 -0.242 0.000 1.087 202 H CA 2.091 58.002 56.048 -0.229 0.000 1.319 202 H CB -0.149 29.394 29.762 -0.364 0.000 1.379 202 H HN 0.166 nan 8.280 nan 0.000 0.501 203 L N -0.098 120.882 121.223 -0.406 0.000 1.994 203 L HA -0.159 4.181 4.340 0.000 0.000 0.208 203 L C 1.591 178.313 176.870 -0.247 0.000 1.071 203 L CA 1.604 56.194 54.840 -0.417 0.000 0.745 203 L CB -0.251 41.442 42.059 -0.610 0.000 0.892 203 L HN 0.344 nan 8.230 nan 0.000 0.431 204 D N -0.488 119.806 120.400 -0.178 0.000 2.340 204 D HA -0.045 4.595 4.640 0.000 0.000 0.220 204 D C 0.350 176.602 176.300 -0.079 0.000 1.039 204 D CA 0.150 54.110 54.000 -0.067 0.000 0.866 204 D CB -0.302 40.482 40.800 -0.027 0.000 0.913 204 D HN 0.187 nan 8.370 nan 0.000 0.523 205 N N 0.597 119.213 118.700 -0.139 0.000 2.686 205 N HA -0.206 4.535 4.740 0.000 0.000 0.261 205 N C -0.876 174.596 175.510 -0.065 0.000 1.001 205 N CA 0.185 53.167 53.050 -0.112 0.000 0.764 205 N CB -1.199 37.225 38.487 -0.104 0.000 0.898 205 N HN 0.228 nan 8.380 nan 0.000 0.544 206 L N 0.530 121.714 121.223 -0.064 0.000 2.397 206 L HA 0.210 4.550 4.340 0.000 0.000 0.271 206 L C 1.357 178.185 176.870 -0.071 0.000 1.148 206 L CA -0.437 54.370 54.840 -0.056 0.000 0.825 206 L CB 0.781 42.808 42.059 -0.053 0.000 1.117 206 L HN 0.444 nan 8.230 nan 0.000 0.456 207 S N 1.545 117.200 115.700 -0.075 0.000 2.580 207 S HA 0.005 4.475 4.470 0.000 0.000 0.261 207 S C 1.020 175.503 174.600 -0.195 0.000 1.366 207 S CA -0.492 57.643 58.200 -0.107 0.000 0.996 207 S CB 0.626 63.777 63.200 -0.082 0.000 0.902 207 S HN 0.692 nan 8.310 nan 0.000 0.566 208 E N 1.657 121.670 120.200 -0.311 0.000 2.065 208 E HA -0.273 4.077 4.350 0.000 0.000 0.201 208 E C 2.377 178.792 176.600 -0.308 0.000 1.016 208 E CA 1.526 57.584 56.400 -0.571 0.000 0.818 208 E CB -1.048 28.293 29.700 -0.598 0.000 0.749 208 E HN 0.785 nan 8.360 nan 0.000 0.453 209 A N 2.853 125.572 122.820 -0.169 0.000 1.862 209 A HA -0.294 4.026 4.320 0.000 0.000 0.217 209 A C 1.928 179.476 177.584 -0.060 0.000 1.251 209 A CA 2.380 54.367 52.037 -0.085 0.000 0.673 209 A CB -0.954 18.015 19.000 -0.053 0.000 0.843 209 A HN 0.150 nan 8.150 nan 0.000 0.458 210 D N -0.806 119.563 120.400 -0.051 0.000 2.158 210 D HA -0.137 4.503 4.640 0.000 0.000 0.197 210 D C 1.861 178.153 176.300 -0.014 0.000 0.995 210 D CA 1.450 55.436 54.000 -0.023 0.000 0.846 210 D CB -0.770 40.020 40.800 -0.018 0.000 0.941 210 D HN 0.204 nan 8.370 nan 0.000 0.456 211 V N 0.485 120.377 119.914 -0.036 0.000 2.626 211 V HA -0.151 3.969 4.120 0.000 0.000 0.252 211 V C 2.156 178.275 176.094 0.041 0.000 1.067 211 V CA 1.029 63.327 62.300 -0.003 0.000 1.081 211 V CB -0.203 31.614 31.823 -0.011 0.000 0.686 211 V HN 0.170 nan 8.190 nan 0.000 0.468 212 L N 0.432 121.676 121.223 0.034 0.000 2.313 212 L HA -0.044 4.297 4.340 0.000 0.000 0.214 212 L C 2.480 179.384 176.870 0.056 0.000 1.119 212 L CA 1.601 56.484 54.840 0.073 0.000 0.809 212 L CB -0.440 41.663 42.059 0.072 0.000 0.933 212 L HN 0.557 nan 8.230 nan 0.000 0.449 213 E N 0.408 120.630 120.200 0.037 0.000 2.478 213 E HA -0.074 4.276 4.350 0.000 0.000 0.194 213 E C 0.726 177.354 176.600 0.046 0.000 1.045 213 E CA -0.203 56.220 56.400 0.037 0.000 0.868 213 E CB 0.229 29.945 29.700 0.027 0.000 0.885 213 E HN 0.205 nan 8.360 nan 0.000 0.505 214 L N 2.627 123.880 121.223 0.050 0.000 2.315 214 L HA 0.248 4.589 4.340 0.000 0.000 0.283 214 L C -1.187 175.723 176.870 0.067 0.000 1.089 214 L CA 0.004 54.879 54.840 0.059 0.000 0.833 214 L CB 0.525 42.614 42.059 0.051 0.000 1.170 214 L HN -0.018 nan 8.230 nan 0.000 0.442 215 N N 6.182 124.924 118.700 0.070 0.000 2.469 215 N HA 0.403 5.143 4.740 0.000 0.000 0.253 215 N C -0.920 174.633 175.510 0.071 0.000 0.970 215 N CA -0.473 52.615 53.050 0.062 0.000 0.940 215 N CB 1.122 39.636 38.487 0.045 0.000 1.128 215 N HN 0.528 nan 8.380 nan 0.000 0.503 216 I N 4.132 124.743 120.570 0.068 0.000 2.337 216 I HA 0.220 4.390 4.170 0.000 0.000 0.291 216 I C -1.728 174.383 176.117 -0.010 0.000 1.046 216 I CA -1.872 59.474 61.300 0.077 0.000 1.324 216 I CB 0.630 38.682 38.000 0.087 0.000 1.409 216 I HN 0.267 nan 8.210 nan 0.000 0.494 217 P HA 0.081 nan 4.420 nan 0.000 0.272 217 P C -0.316 176.911 177.300 -0.122 0.000 1.230 217 P CA -0.315 62.704 63.100 -0.136 0.000 0.788 217 P CB 0.419 31.968 31.700 -0.252 0.000 0.949 218 T N -2.995 111.493 114.554 -0.110 0.000 2.910 218 T HA 0.436 4.786 4.350 0.000 0.000 0.293 218 T C 1.195 175.842 174.700 -0.088 0.000 1.015 218 T CA 0.204 62.235 62.100 -0.114 0.000 1.094 218 T CB 0.195 69.005 68.868 -0.097 0.000 0.968 218 T HN 0.824 nan 8.240 nan 0.000 0.521 219 G N 1.168 109.926 108.800 -0.070 0.000 2.166 219 G HA2 -0.203 3.757 3.960 0.000 0.000 0.260 219 G HA3 -0.203 3.757 3.960 0.000 0.000 0.260 219 G C 0.034 174.901 174.900 -0.056 0.000 0.986 219 G CA 0.127 45.202 45.100 -0.042 0.000 0.683 219 G HN 1.128 nan 8.290 nan 0.000 0.527 220 V N 1.617 121.484 119.914 -0.077 0.000 2.357 220 V HA 0.441 4.561 4.120 0.000 0.000 0.284 220 V C -1.802 174.303 176.094 0.018 0.000 1.018 220 V CA -1.784 60.464 62.300 -0.087 0.000 0.841 220 V CB 1.884 33.566 31.823 -0.235 0.000 0.991 220 V HN 0.084 nan 8.190 nan 0.000 0.437 221 P HA 0.140 nan 4.420 nan 0.000 0.268 221 P C -0.785 176.567 177.300 0.086 0.000 1.204 221 P CA -0.210 62.894 63.100 0.007 0.000 0.768 221 P CB 0.534 32.189 31.700 -0.074 0.000 0.842 222 L N 5.703 126.945 121.223 0.030 0.000 2.295 222 L HA 0.319 4.659 4.340 0.000 0.000 0.281 222 L C -0.994 175.770 176.870 -0.176 0.000 1.018 222 L CA -0.468 54.306 54.840 -0.110 0.000 0.841 222 L CB 0.975 43.009 42.059 -0.041 0.000 1.218 222 L HN 0.021 nan 8.230 nan 0.000 0.424 223 V N 6.092 125.763 119.914 -0.406 0.000 2.406 223 V HA 0.283 4.403 4.120 0.000 0.000 0.272 223 V C -0.528 175.287 176.094 -0.465 0.000 1.043 223 V CA -0.298 61.732 62.300 -0.450 0.000 0.915 223 V CB 0.652 31.990 31.823 -0.809 0.000 0.988 223 V HN 0.546 nan 8.190 nan 0.000 0.466 224 Y N 2.692 122.902 120.300 -0.150 0.000 2.341 224 Y HA 0.431 4.981 4.550 0.001 0.000 0.337 224 Y C 0.653 176.591 175.900 0.062 0.000 1.014 224 Y CA -0.509 57.573 58.100 -0.030 0.000 1.111 224 Y CB 1.565 40.020 38.460 -0.008 0.000 1.194 224 Y HN 0.522 nan 8.280 nan 0.000 0.462 225 E N 5.520 125.857 120.200 0.229 0.000 2.113 225 E HA 0.386 4.737 4.350 0.000 0.000 0.273 225 E C -1.210 175.547 176.600 0.262 0.000 0.924 225 E CA -0.358 56.186 56.400 0.240 0.000 0.764 225 E CB 1.435 31.261 29.700 0.211 0.000 1.104 225 E HN 0.596 nan 8.360 nan 0.000 0.406 226 L N 2.302 123.698 121.223 0.287 0.000 2.342 226 L HA 0.356 4.696 4.340 0.000 0.000 0.271 226 L C 0.375 177.402 176.870 0.261 0.000 1.008 226 L CA -1.223 53.795 54.840 0.296 0.000 0.818 226 L CB 1.404 43.673 42.059 0.349 0.000 1.296 226 L HN 0.428 nan 8.230 nan 0.000 0.427 227 D N -0.244 120.280 120.400 0.207 0.000 2.447 227 D HA 0.010 4.650 4.640 0.000 0.000 0.265 227 D C 0.821 177.248 176.300 0.211 0.000 1.250 227 D CA -0.455 53.623 54.000 0.130 0.000 1.046 227 D CB 0.636 41.490 40.800 0.091 0.000 1.095 227 D HN 0.582 nan 8.370 nan 0.000 0.555 228 E N -0.924 119.345 120.200 0.116 0.000 2.267 228 E HA -0.181 4.170 4.350 0.000 0.000 0.197 228 E C 0.339 177.081 176.600 0.238 0.000 0.998 228 E CA 1.177 57.697 56.400 0.200 0.000 0.830 228 E CB -0.264 29.487 29.700 0.085 0.000 0.751 228 E HN 0.431 nan 8.360 nan 0.000 0.491 229 N N 0.678 119.486 118.700 0.180 0.000 2.279 229 N HA 0.073 4.814 4.740 0.000 0.000 0.226 229 N C 0.069 175.693 175.510 0.190 0.000 1.126 229 N CA 0.234 53.377 53.050 0.156 0.000 0.846 229 N CB 0.310 38.864 38.487 0.110 0.000 1.050 229 N HN 0.163 nan 8.380 nan 0.000 0.502 230 L N -0.451 120.922 121.223 0.249 0.000 3.970 230 L HA -0.305 4.035 4.340 0.000 0.000 0.425 230 L C 0.477 177.485 176.870 0.230 0.000 1.162 230 L CA 0.956 55.961 54.840 0.275 0.000 0.968 230 L CB -1.801 40.436 42.059 0.297 0.000 1.896 230 L HN 0.377 nan 8.230 nan 0.000 1.006 231 K N 0.427 120.931 120.400 0.174 0.000 2.172 231 K HA 0.600 4.920 4.320 0.000 0.000 0.276 231 K C -2.487 174.201 176.600 0.147 0.000 1.013 231 K CA -1.960 54.399 56.287 0.120 0.000 0.913 231 K CB 1.379 33.928 32.500 0.082 0.000 1.055 231 K HN -0.228 nan 8.250 nan 0.000 0.461 232 P HA -0.008 nan 4.420 nan 0.000 0.268 232 P C -0.083 177.320 177.300 0.171 0.000 1.208 232 P CA -0.021 63.218 63.100 0.231 0.000 0.777 232 P CB 0.543 32.433 31.700 0.317 0.000 0.875 233 I N 0.436 121.107 120.570 0.167 0.000 3.300 233 I HA 0.106 4.276 4.170 0.000 0.000 0.279 233 I C 1.047 177.224 176.117 0.101 0.000 1.172 233 I CA 0.705 62.075 61.300 0.117 0.000 1.431 233 I CB 0.118 38.182 38.000 0.107 0.000 1.240 233 I HN 0.403 nan 8.210 nan 0.000 0.453 234 K N 0.938 121.406 120.400 0.114 0.000 2.615 234 K HA 0.450 4.770 4.320 0.000 0.000 0.291 234 K C -1.497 175.105 176.600 0.004 0.000 1.017 234 K CA -0.761 55.557 56.287 0.051 0.000 0.882 234 K CB 2.026 34.560 32.500 0.057 0.000 1.522 234 K HN 0.105 nan 8.250 nan 0.000 0.412 235 H N -1.449 117.504 119.070 -0.195 0.000 3.026 235 H HA 0.598 5.154 4.556 0.001 0.000 0.352 235 H C -1.839 173.294 175.328 -0.325 0.000 1.090 235 H CA -0.840 54.877 56.048 -0.552 0.000 1.268 235 H CB 1.162 30.140 29.762 -1.307 0.000 1.816 235 H HN 0.727 nan 8.280 nan 0.000 0.518 236 Y N 0.455 120.560 120.300 -0.324 0.000 2.544 236 Y HA 0.565 5.116 4.550 0.001 0.000 0.342 236 Y C -1.876 173.885 175.900 -0.232 0.000 1.062 236 Y CA -1.708 56.231 58.100 -0.268 0.000 1.023 236 Y CB 0.918 39.303 38.460 -0.125 0.000 1.308 236 Y HN 0.570 nan 8.280 nan 0.000 0.457 237 Y N 2.674 123.034 120.300 0.099 0.000 2.336 237 Y HA 0.319 4.869 4.550 0.000 0.000 0.335 237 Y C 0.201 176.126 175.900 0.042 0.000 1.046 237 Y CA -1.068 57.040 58.100 0.014 0.000 1.198 237 Y CB 1.177 39.628 38.460 -0.015 0.000 1.182 237 Y HN 0.645 nan 8.280 nan 0.000 0.502 238 L N 6.199 127.502 121.223 0.133 0.000 2.395 238 L HA 0.249 4.589 4.340 0.000 0.000 0.268 238 L C -0.661 175.931 176.870 -0.462 0.000 1.223 238 L CA 0.310 55.117 54.840 -0.054 0.000 1.093 238 L CB -0.460 41.580 42.059 -0.031 0.000 1.349 238 L HN 0.564 nan 8.230 nan 0.000 0.427 239 L N 1.670 122.684 121.223 -0.349 0.000 2.568 239 L HA 0.338 4.678 4.340 0.000 0.000 0.257 239 L C -0.854 175.938 176.870 -0.128 0.000 1.024 239 L CA -0.966 53.610 54.840 -0.440 0.000 0.854 239 L CB 2.933 44.840 42.059 -0.253 0.000 1.460 239 L HN 0.384 nan 8.230 nan 0.000 0.409 240 D N 0.323 120.719 120.400 -0.006 0.000 2.390 240 D HA -0.030 4.611 4.640 0.000 0.000 0.249 240 D C 0.191 176.509 176.300 0.030 0.000 1.144 240 D CA -0.072 53.978 54.000 0.083 0.000 0.880 240 D CB 1.808 42.683 40.800 0.126 0.000 1.182 240 D HN 0.278 nan 8.370 nan 0.000 0.451 241 S N 1.818 117.539 115.700 0.035 0.000 3.077 241 S HA -0.057 4.413 4.470 0.000 0.000 0.244 241 S C 0.741 175.350 174.600 0.014 0.000 1.013 241 S CA 0.096 58.308 58.200 0.021 0.000 1.121 241 S CB -0.193 63.022 63.200 0.025 0.000 0.847 241 S HN 0.416 nan 8.310 nan 0.000 0.514 242 E N 0.020 120.228 120.200 0.013 0.000 2.414 242 E HA 0.101 4.452 4.350 0.000 0.000 0.208 242 E C 1.448 178.047 176.600 -0.001 0.000 0.820 242 E CA 0.263 56.668 56.400 0.009 0.000 1.143 242 E CB -0.076 29.634 29.700 0.016 0.000 1.150 242 E HN 0.484 nan 8.360 nan 0.000 0.540 243 E N 1.052 121.249 120.200 -0.005 0.000 2.076 243 E HA -0.077 4.274 4.350 0.000 0.000 0.190 243 E C 2.016 178.587 176.600 -0.048 0.000 0.979 243 E CA 0.353 56.740 56.400 -0.021 0.000 0.807 243 E CB 0.087 29.776 29.700 -0.018 0.000 0.761 243 E HN -0.040 nan 8.360 nan 0.000 0.454 244 L N 1.979 123.166 121.223 -0.059 0.000 1.990 244 L HA -0.249 4.091 4.340 0.000 0.000 0.213 244 L C 1.839 178.666 176.870 -0.073 0.000 1.072 244 L CA 1.945 56.729 54.840 -0.093 0.000 0.755 244 L CB -0.234 41.783 42.059 -0.070 0.000 0.889 244 L HN -0.070 nan 8.230 nan 0.000 0.432 245 K N -0.554 119.824 120.400 -0.036 0.000 2.063 245 K HA -0.261 4.059 4.320 0.000 0.000 0.208 245 K C 2.249 178.833 176.600 -0.027 0.000 1.048 245 K CA 1.916 58.189 56.287 -0.023 0.000 0.928 245 K CB -0.263 32.232 32.500 -0.007 0.000 0.713 245 K HN 0.334 nan 8.250 nan 0.000 0.442 246 K N 1.565 121.949 120.400 -0.026 0.000 2.002 246 K HA -0.196 4.124 4.320 0.000 0.000 0.209 246 K C 2.004 178.582 176.600 -0.036 0.000 1.048 246 K CA 1.533 57.806 56.287 -0.024 0.000 0.930 246 K CB -0.014 32.476 32.500 -0.018 0.000 0.714 246 K HN -0.196 nan 8.250 nan 0.000 0.438 247 K N 0.329 120.695 120.400 -0.057 0.000 2.585 247 K HA -0.018 4.302 4.320 0.000 0.000 0.194 247 K C 0.137 176.680 176.600 -0.094 0.000 1.037 247 K CA 0.623 56.861 56.287 -0.080 0.000 0.964 247 K CB 0.142 32.574 32.500 -0.114 0.000 0.787 247 K HN 0.115 nan 8.250 nan 0.000 0.488 248 M N 2.790 122.345 119.600 -0.075 0.000 3.117 248 M HA 0.165 4.645 4.480 0.000 0.000 0.292 248 M C -1.199 175.082 176.300 -0.031 0.000 1.357 248 M CA -0.033 55.228 55.300 -0.065 0.000 1.463 248 M CB -0.500 32.069 32.600 -0.051 0.000 1.105 248 M HN 0.139 nan 8.290 nan 0.000 0.553 249 D N 0.000 120.383 120.400 -0.029 0.000 6.856 249 D HA 0.000 4.640 4.640 0.000 0.000 0.175 249 D CA 0.000 53.994 54.000 -0.009 0.000 0.868 249 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 249 D HN 0.000 nan 8.370 nan 0.000 0.683