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 1sfy_1_D DATA FIRST_RESID 1 DATA SEQUENCE VETISFSFSE FEPGNDNLTL QGASLITQSG VLQLTKINQN GMPAWDSTGR DATA SEQUENCE TLYAKPVHIW DMTTGTVASF ETRFSFSIEQ PYTRPLPADG LVFFMGPTKS DATA SEQUENCE KPAQGYGYLG IFNNSKQDNS YQTLGVEFDT FSNQWDPPQV PHIGIDVNSI DATA SEQUENCE RSIKTQPFQL DNGQVANVVI KYDASSKLLH AVLVYPSSGA IYTIAEIVDV DATA SEQUENCE KQVLPEWVDV GLSGATGAQR DAAETHDVYS WSFQASLPE 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.112 176.094 0.031 0.000 1.182 1 V CA 0.000 62.311 62.300 0.018 0.000 1.235 1 V CB 0.000 31.828 31.823 0.009 0.000 1.184 2 E N 2.233 122.458 120.200 0.042 0.000 2.229 2 E HA 0.681 5.031 4.350 0.000 0.000 0.283 2 E C -0.511 176.122 176.600 0.055 0.000 1.030 2 E CA -0.351 56.090 56.400 0.067 0.000 0.836 2 E CB 1.711 31.481 29.700 0.117 0.000 1.068 2 E HN 0.479 nan 8.360 nan 0.000 0.401 3 T N 4.050 118.639 114.554 0.059 0.000 2.908 3 T HA 0.581 4.931 4.350 0.000 0.000 0.290 3 T C -0.535 174.210 174.700 0.075 0.000 1.034 3 T CA -0.715 61.412 62.100 0.045 0.000 1.010 3 T CB 1.170 70.046 68.868 0.013 0.000 1.068 3 T HN 0.603 nan 8.240 nan 0.000 0.481 4 I N 1.908 122.523 120.570 0.074 0.000 2.722 4 I HA 0.704 4.874 4.170 0.000 0.000 0.295 4 I C -1.315 174.826 176.117 0.040 0.000 1.161 4 I CA -0.316 61.056 61.300 0.120 0.000 1.032 4 I CB 1.815 39.953 38.000 0.230 0.000 1.244 4 I HN 0.864 nan 8.210 nan 0.000 0.421 5 S N 5.765 121.475 115.700 0.016 0.000 2.558 5 S HA 0.730 5.200 4.470 0.000 0.000 0.277 5 S C -1.269 173.257 174.600 -0.124 0.000 1.143 5 S CA -0.723 57.386 58.200 -0.153 0.000 0.865 5 S CB 1.574 64.664 63.200 -0.183 0.000 1.102 5 S HN 0.786 nan 8.310 nan 0.000 0.454 6 F N -1.224 118.521 119.950 -0.342 0.000 2.645 6 F HA 0.911 5.438 4.527 0.000 0.000 0.310 6 F C -0.593 174.887 175.800 -0.534 0.000 1.102 6 F CA -0.834 56.854 58.000 -0.520 0.000 0.952 6 F CB 1.643 40.168 39.000 -0.792 0.000 1.326 6 F HN 0.739 nan 8.300 nan 0.000 0.456 7 S N 1.967 117.439 115.700 -0.380 0.000 2.680 7 S HA 0.617 5.087 4.470 0.000 0.000 0.262 7 S C -1.998 172.405 174.600 -0.328 0.000 1.138 7 S CA -0.370 57.664 58.200 -0.277 0.000 1.072 7 S CB 0.001 63.094 63.200 -0.178 0.000 1.097 7 S HN 0.522 nan 8.310 nan 0.000 0.468 8 F N 3.536 123.542 119.950 0.094 0.000 2.334 8 F HA 0.305 4.832 4.527 0.000 0.000 0.367 8 F C 1.735 177.454 175.800 -0.135 0.000 1.115 8 F CA -0.680 57.282 58.000 -0.062 0.000 1.116 8 F CB 1.579 40.459 39.000 -0.200 0.000 1.230 8 F HN 0.653 nan 8.300 nan 0.000 0.484 9 S N 1.546 117.280 115.700 0.055 0.000 2.453 9 S HA -0.022 4.448 4.470 0.000 0.000 0.231 9 S C 0.274 174.866 174.600 -0.014 0.000 1.005 9 S CA 0.839 59.057 58.200 0.029 0.000 0.949 9 S CB -0.505 62.713 63.200 0.030 0.000 0.774 9 S HN 0.763 nan 8.310 nan 0.000 0.510 10 E N -1.360 118.784 120.200 -0.094 0.000 2.429 10 E HA 0.526 4.876 4.350 0.000 0.000 0.280 10 E C -1.720 174.685 176.600 -0.324 0.000 1.068 10 E CA -1.144 55.159 56.400 -0.162 0.000 0.837 10 E CB 0.189 29.906 29.700 0.028 0.000 1.357 10 E HN 0.122 nan 8.360 nan 0.000 0.455 11 F N 0.656 120.678 119.950 0.120 0.000 2.422 11 F HA 0.405 4.932 4.527 0.000 0.000 0.333 11 F C 0.428 176.238 175.800 0.017 0.000 1.095 11 F CA -0.578 57.429 58.000 0.012 0.000 1.038 11 F CB 1.696 40.670 39.000 -0.043 0.000 1.156 11 F HN 0.408 nan 8.300 nan 0.000 0.483 12 E N 3.852 124.150 120.200 0.162 0.000 2.165 12 E HA 0.363 4.713 4.350 0.000 0.000 0.266 12 E C -2.621 174.021 176.600 0.070 0.000 0.889 12 E CA -2.371 54.093 56.400 0.105 0.000 0.756 12 E CB 1.627 31.385 29.700 0.097 0.000 1.131 12 E HN 0.241 nan 8.360 nan 0.000 0.411 13 P HA 0.069 nan 4.420 nan 0.000 0.266 13 P C 0.349 177.657 177.300 0.014 0.000 1.195 13 P CA 0.755 63.869 63.100 0.024 0.000 0.768 13 P CB 0.614 32.328 31.700 0.023 0.000 0.838 14 G N 1.450 110.247 108.800 -0.005 0.000 2.162 14 G HA2 -0.274 3.686 3.960 0.000 0.000 0.260 14 G HA3 -0.274 3.686 3.960 0.000 0.000 0.260 14 G C 0.432 175.328 174.900 -0.006 0.000 0.976 14 G CA -0.249 44.846 45.100 -0.008 0.000 0.655 14 G HN 0.740 nan 8.290 nan 0.000 0.533 15 N N 0.951 119.648 118.700 -0.004 0.000 2.483 15 N HA 0.081 4.821 4.740 0.000 0.000 0.264 15 N C 1.030 176.525 175.510 -0.024 0.000 1.197 15 N CA 0.603 53.657 53.050 0.005 0.000 0.927 15 N CB 0.425 38.916 38.487 0.007 0.000 1.065 15 N HN 0.310 nan 8.380 nan 0.000 0.461 16 D N 2.813 123.203 120.400 -0.016 0.000 2.183 16 D HA -0.109 4.531 4.640 0.000 0.000 0.203 16 D C 0.537 176.778 176.300 -0.100 0.000 0.969 16 D CA 0.910 54.881 54.000 -0.050 0.000 0.842 16 D CB -0.012 40.763 40.800 -0.042 0.000 0.957 16 D HN 0.650 nan 8.370 nan 0.000 0.484 17 N N 0.135 118.779 118.700 -0.095 0.000 2.521 17 N HA -0.009 4.731 4.740 0.000 0.000 0.188 17 N C -0.357 174.975 175.510 -0.297 0.000 1.146 17 N CA -0.000 52.898 53.050 -0.253 0.000 0.893 17 N CB 0.381 38.782 38.487 -0.143 0.000 0.975 17 N HN -0.003 nan 8.380 nan 0.000 0.451 18 L N 0.572 121.696 121.223 -0.166 0.000 2.356 18 L HA 0.285 4.625 4.340 0.000 0.000 0.277 18 L C -0.258 176.542 176.870 -0.116 0.000 0.996 18 L CA -0.261 54.498 54.840 -0.135 0.000 0.822 18 L CB 1.938 43.906 42.059 -0.151 0.000 1.256 18 L HN -0.251 nan 8.230 nan 0.000 0.413 19 T N 4.725 119.222 114.554 -0.095 0.000 2.756 19 T HA 0.565 4.915 4.350 0.000 0.000 0.290 19 T C -0.364 174.290 174.700 -0.076 0.000 0.985 19 T CA -0.385 61.665 62.100 -0.083 0.000 0.955 19 T CB 0.549 69.372 68.868 -0.074 0.000 0.930 19 T HN 0.075 nan 8.240 nan 0.000 0.451 20 L N 4.175 125.348 121.223 -0.085 0.000 2.289 20 L HA 0.462 4.802 4.340 0.000 0.000 0.285 20 L C 0.431 177.253 176.870 -0.080 0.000 1.049 20 L CA 0.057 54.841 54.840 -0.093 0.000 0.804 20 L CB 1.122 43.120 42.059 -0.102 0.000 1.195 20 L HN 0.590 nan 8.230 nan 0.000 0.428 21 Q N 1.167 120.918 119.800 -0.081 0.000 2.433 21 Q HA 0.713 5.053 4.340 0.000 0.000 0.279 21 Q C 0.466 176.412 176.000 -0.089 0.000 1.105 21 Q CA -0.442 55.315 55.803 -0.077 0.000 0.815 21 Q CB 2.259 30.956 28.738 -0.067 0.000 1.403 21 Q HN 0.800 nan 8.270 nan 0.000 0.435 22 G N 1.069 109.816 108.800 -0.088 0.000 2.582 22 G HA2 -0.390 3.570 3.960 0.000 0.000 0.288 22 G HA3 -0.390 3.570 3.960 0.000 0.000 0.288 22 G C 0.653 175.499 174.900 -0.090 0.000 1.247 22 G CA 0.294 45.336 45.100 -0.096 0.000 0.972 22 G HN 0.862 nan 8.290 nan 0.000 0.557 23 A N -0.346 122.417 122.820 -0.094 0.000 2.119 23 A HA 0.466 4.786 4.320 0.000 0.000 0.217 23 A C 1.915 179.450 177.584 -0.081 0.000 1.153 23 A CA 2.025 54.013 52.037 -0.081 0.000 0.692 23 A CB -0.640 18.315 19.000 -0.076 0.000 0.799 23 A HN 2.273 nan 8.150 nan 0.000 0.458 24 S N -0.355 115.286 115.700 -0.098 0.000 2.715 24 S HA 0.225 4.695 4.470 0.000 0.000 0.318 24 S C -0.312 174.224 174.600 -0.107 0.000 1.242 24 S CA 0.622 58.752 58.200 -0.116 0.000 1.044 24 S CB -0.240 62.880 63.200 -0.134 0.000 0.760 24 S HN 0.806 nan 8.310 nan 0.000 0.501 25 L N 5.344 126.499 121.223 -0.114 0.000 2.556 25 L HA 0.637 4.977 4.340 0.000 0.000 0.257 25 L C -1.693 175.114 176.870 -0.105 0.000 0.955 25 L CA -0.863 53.921 54.840 -0.093 0.000 0.850 25 L CB 1.493 43.515 42.059 -0.061 0.000 1.398 25 L HN 0.656 nan 8.230 nan 0.000 0.412 26 I N 2.980 123.501 120.570 -0.082 0.000 2.362 26 I HA 0.324 4.494 4.170 0.000 0.000 0.289 26 I C 0.481 176.596 176.117 -0.003 0.000 0.994 26 I CA -0.475 60.791 61.300 -0.056 0.000 1.158 26 I CB 2.124 40.098 38.000 -0.043 0.000 1.315 26 I HN 0.706 nan 8.210 nan 0.000 0.451 27 T N 1.925 116.493 114.554 0.023 0.000 2.828 27 T HA 0.126 4.476 4.350 0.000 0.000 0.290 27 T C 0.817 175.552 174.700 0.058 0.000 1.019 27 T CA -0.536 61.588 62.100 0.040 0.000 1.031 27 T CB 1.423 70.323 68.868 0.054 0.000 1.001 27 T HN 0.434 nan 8.240 nan 0.000 0.531 28 Q N 0.650 120.480 119.800 0.051 0.000 2.291 28 Q HA -0.021 4.319 4.340 0.000 0.000 0.205 28 Q C 2.456 178.497 176.000 0.069 0.000 0.970 28 Q CA 1.525 57.360 55.803 0.054 0.000 0.876 28 Q CB -0.625 28.138 28.738 0.041 0.000 0.935 28 Q HN 0.943 nan 8.270 nan 0.000 0.455 29 S N -1.615 114.133 115.700 0.079 0.000 2.607 29 S HA 0.179 4.649 4.470 0.000 0.000 0.224 29 S C 1.313 175.988 174.600 0.126 0.000 0.969 29 S CA 0.572 58.828 58.200 0.094 0.000 0.927 29 S CB 0.071 63.328 63.200 0.097 0.000 0.772 29 S HN 0.414 nan 8.310 nan 0.000 0.533 30 G N 0.164 109.047 108.800 0.139 0.000 2.141 30 G HA2 -0.214 3.746 3.960 0.000 0.000 0.231 30 G HA3 -0.214 3.746 3.960 0.000 0.000 0.231 30 G C 0.030 175.104 174.900 0.291 0.000 0.984 30 G CA 0.056 45.269 45.100 0.190 0.000 0.660 30 G HN 1.465 nan 8.290 nan 0.000 0.525 31 V N -0.040 120.017 119.914 0.240 0.000 2.547 31 V HA 0.867 4.987 4.120 0.000 0.000 0.299 31 V C 0.211 176.349 176.094 0.074 0.000 1.040 31 V CA -1.124 61.313 62.300 0.229 0.000 0.913 31 V CB 1.715 33.611 31.823 0.122 0.000 0.992 31 V HN 0.954 nan 8.190 nan 0.000 0.449 32 L N 5.966 127.148 121.223 -0.067 0.000 2.261 32 L HA 0.514 4.854 4.340 0.000 0.000 0.289 32 L C 0.062 176.792 176.870 -0.234 0.000 1.059 32 L CA 0.406 55.044 54.840 -0.337 0.000 0.816 32 L CB 0.862 42.391 42.059 -0.883 0.000 1.191 32 L HN 0.831 nan 8.230 nan 0.000 0.431 33 Q N 5.351 125.057 119.800 -0.157 0.000 2.421 33 Q HA 0.253 4.593 4.340 0.000 0.000 0.242 33 Q C 0.818 176.759 176.000 -0.099 0.000 1.024 33 Q CA -0.256 55.489 55.803 -0.097 0.000 0.891 33 Q CB 1.505 30.215 28.738 -0.047 0.000 1.222 33 Q HN 0.809 nan 8.270 nan 0.000 0.483 34 L N 0.939 122.107 121.223 -0.091 0.000 2.046 34 L HA -0.091 4.249 4.340 0.000 0.000 0.208 34 L C 1.223 178.056 176.870 -0.061 0.000 1.077 34 L CA 1.135 55.912 54.840 -0.104 0.000 0.747 34 L CB -0.238 41.748 42.059 -0.122 0.000 0.896 34 L HN 0.594 nan 8.230 nan 0.000 0.432 35 T N -2.808 111.759 114.554 0.023 0.000 2.918 35 T HA 0.268 4.618 4.350 0.000 0.000 0.286 35 T C -0.269 174.455 174.700 0.041 0.000 1.026 35 T CA -0.929 61.197 62.100 0.043 0.000 1.031 35 T CB 2.287 71.250 68.868 0.160 0.000 1.046 35 T HN -0.038 nan 8.240 nan 0.000 0.479 36 K N 1.385 121.795 120.400 0.017 0.000 2.489 36 K HA 0.244 4.564 4.320 0.000 0.000 0.278 36 K C -0.880 175.746 176.600 0.044 0.000 1.000 36 K CA -0.153 56.141 56.287 0.012 0.000 1.012 36 K CB 0.129 32.619 32.500 -0.017 0.000 0.903 36 K HN 0.602 nan 8.250 nan 0.000 0.485 37 I N 4.516 125.107 120.570 0.036 0.000 2.418 37 I HA 0.147 4.317 4.170 0.000 0.000 0.287 37 I C 0.069 176.213 176.117 0.045 0.000 1.008 37 I CA -1.022 60.309 61.300 0.051 0.000 1.104 37 I CB 1.714 39.739 38.000 0.042 0.000 1.264 37 I HN 0.697 nan 8.210 nan 0.000 0.438 38 N N 4.176 122.914 118.700 0.063 0.000 2.263 38 N HA 0.011 4.751 4.740 0.000 0.000 0.239 38 N C 0.777 176.314 175.510 0.045 0.000 1.317 38 N CA -0.288 52.795 53.050 0.056 0.000 0.909 38 N CB 0.465 39.002 38.487 0.082 0.000 1.171 38 N HN 0.484 nan 8.380 nan 0.000 0.492 39 Q N 0.409 120.233 119.800 0.040 0.000 2.224 39 Q HA -0.099 4.241 4.340 0.000 0.000 0.203 39 Q C 0.840 176.862 176.000 0.036 0.000 0.970 39 Q CA 1.166 56.989 55.803 0.033 0.000 0.865 39 Q CB -0.766 27.988 28.738 0.028 0.000 0.922 39 Q HN 0.619 nan 8.270 nan 0.000 0.445 40 N N 0.197 118.925 118.700 0.046 0.000 2.370 40 N HA 0.068 4.808 4.740 0.000 0.000 0.198 40 N C 0.856 176.390 175.510 0.040 0.000 1.156 40 N CA 0.726 53.802 53.050 0.045 0.000 0.839 40 N CB 0.039 38.560 38.487 0.057 0.000 0.989 40 N HN 0.325 nan 8.380 nan 0.000 0.468 41 G N -0.004 108.820 108.800 0.040 0.000 2.189 41 G HA2 -0.303 3.657 3.960 0.000 0.000 0.267 41 G HA3 -0.303 3.657 3.960 0.000 0.000 0.267 41 G C -0.044 174.876 174.900 0.033 0.000 0.975 41 G CA 0.639 45.759 45.100 0.034 0.000 0.644 41 G HN 0.407 nan 8.290 nan 0.000 0.537 42 M N 1.661 121.292 119.600 0.051 0.000 2.423 42 M HA 0.382 4.862 4.480 0.000 0.000 0.335 42 M C -2.123 174.252 176.300 0.124 0.000 1.177 42 M CA -2.119 53.213 55.300 0.054 0.000 1.038 42 M CB 1.471 34.103 32.600 0.053 0.000 1.641 42 M HN -0.091 nan 8.290 nan 0.000 0.455 43 P HA 0.086 nan 4.420 nan 0.000 0.264 43 P C -1.118 176.350 177.300 0.280 0.000 1.193 43 P CA 0.037 63.252 63.100 0.193 0.000 0.763 43 P CB 0.360 32.171 31.700 0.185 0.000 0.810 44 A N 5.307 128.246 122.820 0.199 0.000 2.304 44 A HA 0.575 4.896 4.320 0.000 0.000 0.301 44 A C 0.228 177.939 177.584 0.212 0.000 1.132 44 A CA -0.817 51.332 52.037 0.186 0.000 0.819 44 A CB 0.361 19.392 19.000 0.052 0.000 1.094 44 A HN 0.667 nan 8.150 nan 0.000 0.492 45 W N 0.502 121.829 121.300 0.045 0.000 2.166 45 W HA 0.488 5.149 4.660 0.000 0.000 0.364 45 W C -0.340 176.214 176.519 0.059 0.000 1.344 45 W CA -0.308 57.062 57.345 0.041 0.000 1.471 45 W CB -0.491 28.959 29.460 -0.017 0.000 1.220 45 W HN 0.849 nan 8.180 nan 0.000 0.666 46 D N 0.501 120.993 120.400 0.155 0.000 2.697 46 D HA -0.215 4.425 4.640 0.000 0.000 0.238 46 D C -0.992 175.222 176.300 -0.144 0.000 1.152 46 D CA 1.417 55.402 54.000 -0.024 0.000 0.666 46 D CB -0.961 39.538 40.800 -0.501 0.000 1.037 46 D HN 0.596 nan 8.370 nan 0.000 0.423 47 S N -0.288 115.378 115.700 -0.056 0.000 2.526 47 S HA 0.824 5.294 4.470 0.000 0.000 0.293 47 S C -0.742 173.798 174.600 -0.099 0.000 1.092 47 S CA -0.169 57.978 58.200 -0.088 0.000 0.980 47 S CB 1.882 65.057 63.200 -0.041 0.000 1.048 47 S HN 0.178 nan 8.310 nan 0.000 0.483 48 T N 2.505 116.979 114.554 -0.133 0.000 2.971 48 T HA 0.746 5.096 4.350 0.000 0.000 0.304 48 T C -0.374 174.242 174.700 -0.141 0.000 1.038 48 T CA -0.682 61.324 62.100 -0.156 0.000 1.007 48 T CB 1.564 70.314 68.868 -0.196 0.000 1.055 48 T HN 0.909 nan 8.240 nan 0.000 0.451 49 G N 2.008 110.719 108.800 -0.148 0.000 2.733 49 G HA2 0.758 4.718 3.960 0.000 0.000 0.297 49 G HA3 0.758 4.718 3.960 0.000 0.000 0.297 49 G C -1.574 173.240 174.900 -0.143 0.000 1.422 49 G CA -0.907 44.113 45.100 -0.134 0.000 0.942 49 G HN 0.638 nan 8.290 nan 0.000 0.510 50 R N -0.105 120.323 120.500 -0.120 0.000 2.799 50 R HA 0.804 5.144 4.340 0.000 0.000 0.270 50 R C -1.402 174.840 176.300 -0.096 0.000 1.010 50 R CA -0.928 55.119 56.100 -0.089 0.000 0.916 50 R CB 2.503 32.787 30.300 -0.027 0.000 1.228 50 R HN 0.476 nan 8.270 nan 0.000 0.469 51 T N 1.795 116.291 114.554 -0.097 0.000 2.971 51 T HA 0.508 4.858 4.350 0.000 0.000 0.304 51 T C -1.269 173.418 174.700 -0.023 0.000 1.038 51 T CA -0.641 61.401 62.100 -0.097 0.000 1.007 51 T CB 1.358 70.115 68.868 -0.185 0.000 1.055 51 T HN 0.127 nan 8.240 nan 0.000 0.451 52 L N 2.370 123.607 121.223 0.025 0.000 2.370 52 L HA 0.550 4.890 4.340 0.000 0.000 0.266 52 L C -0.687 176.243 176.870 0.100 0.000 1.002 52 L CA -1.018 53.857 54.840 0.057 0.000 0.818 52 L CB 1.027 43.081 42.059 -0.009 0.000 1.325 52 L HN 0.622 nan 8.230 nan 0.000 0.418 53 Y N 1.151 121.430 120.300 -0.034 0.000 2.377 53 Y HA 0.344 4.894 4.550 0.000 0.000 0.330 53 Y C 1.195 177.031 175.900 -0.106 0.000 1.108 53 Y CA -0.035 57.950 58.100 -0.192 0.000 1.308 53 Y CB 1.486 39.742 38.460 -0.340 0.000 1.216 53 Y HN 0.763 nan 8.280 nan 0.000 0.518 54 A N 5.532 128.013 122.820 -0.565 0.000 2.125 54 A HA -0.075 4.245 4.320 0.000 0.000 0.219 54 A C 0.744 178.139 177.584 -0.314 0.000 1.156 54 A CA 0.984 52.791 52.037 -0.384 0.000 0.671 54 A CB -0.444 18.364 19.000 -0.319 0.000 0.794 54 A HN 0.673 nan 8.150 nan 0.000 0.459 55 K N 0.827 120.993 120.400 -0.391 0.000 2.206 55 K HA 0.383 4.703 4.320 0.000 0.000 0.264 55 K C -2.843 173.852 176.600 0.158 0.000 0.967 55 K CA -2.195 54.059 56.287 -0.055 0.000 0.844 55 K CB 1.643 34.175 32.500 0.054 0.000 1.099 55 K HN 0.112 nan 8.250 nan 0.000 0.441 56 P HA 0.045 nan 4.420 nan 0.000 0.274 56 P C -0.645 176.900 177.300 0.408 0.000 1.231 56 P CA -0.498 62.752 63.100 0.249 0.000 0.790 56 P CB 1.119 32.948 31.700 0.214 0.000 0.951 57 V N 1.201 121.322 119.914 0.346 0.000 2.555 57 V HA 0.345 4.465 4.120 0.000 0.000 0.302 57 V C -0.403 175.738 176.094 0.078 0.000 1.038 57 V CA -0.839 61.626 62.300 0.276 0.000 0.887 57 V CB 1.112 33.070 31.823 0.224 0.000 0.991 57 V HN 0.627 nan 8.190 nan 0.000 0.434 58 H N 4.221 123.036 119.070 -0.425 0.000 3.004 58 H HA 0.306 4.862 4.556 0.000 0.000 0.267 58 H C 0.609 175.704 175.328 -0.388 0.000 1.165 58 H CA -0.419 55.015 56.048 -1.024 0.000 1.450 58 H CB 1.443 30.460 29.762 -1.241 0.000 1.488 58 H HN 0.786 nan 8.280 nan 0.000 0.478 59 I N 6.551 127.042 120.570 -0.132 0.000 2.852 59 I HA -0.001 4.169 4.170 0.000 0.000 0.264 59 I C -0.220 175.988 176.117 0.152 0.000 1.179 59 I CA 0.458 61.795 61.300 0.062 0.000 1.480 59 I CB 0.214 38.308 38.000 0.157 0.000 1.111 59 I HN 0.566 nan 8.210 nan 0.000 0.441 60 W N -0.577 120.571 121.300 -0.253 0.000 3.153 60 W HA 0.408 5.068 4.660 0.000 0.000 0.316 60 W C -1.965 174.382 176.519 -0.286 0.000 1.255 60 W CA -1.334 55.875 57.345 -0.227 0.000 1.192 60 W CB 0.353 29.779 29.460 -0.058 0.000 1.400 60 W HN -0.115 nan 8.180 nan 0.000 0.568 61 D N 2.476 122.782 120.400 -0.157 0.000 2.408 61 D HA 0.300 4.941 4.640 0.000 0.000 0.243 61 D C 0.887 177.133 176.300 -0.090 0.000 1.075 61 D CA -0.457 53.397 54.000 -0.243 0.000 0.832 61 D CB 1.820 42.529 40.800 -0.152 0.000 1.162 61 D HN 0.407 nan 8.370 nan 0.000 0.515 62 M N 2.438 121.835 119.600 -0.338 0.000 2.229 62 M HA -0.126 4.354 4.480 0.000 0.000 0.264 62 M C 1.077 177.414 176.300 0.062 0.000 1.063 62 M CA 1.361 56.610 55.300 -0.084 0.000 1.114 62 M CB 0.186 32.665 32.600 -0.201 0.000 1.387 62 M HN 0.437 nan 8.290 nan 0.000 0.420 63 T N -0.263 114.304 114.554 0.021 0.000 2.737 63 T HA -0.116 4.234 4.350 0.000 0.000 0.265 63 T C 1.660 176.397 174.700 0.061 0.000 1.038 63 T CA 2.111 64.239 62.100 0.045 0.000 1.144 63 T CB -0.494 68.398 68.868 0.040 0.000 0.866 63 T HN 0.614 nan 8.240 nan 0.000 0.434 64 T N -1.422 113.169 114.554 0.061 0.000 3.065 64 T HA 0.384 4.735 4.350 0.000 0.000 0.252 64 T C 1.813 176.566 174.700 0.089 0.000 1.099 64 T CA 0.821 62.959 62.100 0.063 0.000 1.063 64 T CB -0.095 68.800 68.868 0.044 0.000 0.948 64 T HN 0.536 nan 8.240 nan 0.000 0.506 65 G N 1.985 110.871 108.800 0.144 0.000 2.168 65 G HA2 -0.274 3.686 3.960 0.000 0.000 0.263 65 G HA3 -0.274 3.686 3.960 0.000 0.000 0.263 65 G C 0.253 175.257 174.900 0.173 0.000 0.977 65 G CA 0.546 45.762 45.100 0.193 0.000 0.659 65 G HN 1.169 nan 8.290 nan 0.000 0.533 66 T N -2.165 112.475 114.554 0.143 0.000 2.909 66 T HA 0.675 5.025 4.350 0.000 0.000 0.289 66 T C 0.214 175.009 174.700 0.158 0.000 1.005 66 T CA -0.113 62.050 62.100 0.105 0.000 1.084 66 T CB 2.562 71.458 68.868 0.046 0.000 0.975 66 T HN 1.676 nan 8.240 nan 0.000 0.509 67 V N 0.674 120.667 119.914 0.132 0.000 2.680 67 V HA 0.865 4.985 4.120 0.000 0.000 0.309 67 V C -0.072 176.115 176.094 0.155 0.000 1.052 67 V CA -0.947 61.463 62.300 0.182 0.000 0.908 67 V CB 1.117 33.045 31.823 0.176 0.000 1.001 67 V HN 1.421 nan 8.190 nan 0.000 0.431 68 A N 4.207 127.142 122.820 0.193 0.000 2.322 68 A HA 0.763 5.084 4.320 0.000 0.000 0.269 68 A C 0.384 178.150 177.584 0.303 0.000 1.094 68 A CA -0.228 51.923 52.037 0.189 0.000 0.807 68 A CB 0.645 19.743 19.000 0.163 0.000 1.047 68 A HN 1.127 nan 8.150 nan 0.000 0.487 69 S N 0.189 115.998 115.700 0.182 0.000 2.525 69 S HA 0.751 5.221 4.470 0.000 0.000 0.290 69 S C -0.680 174.018 174.600 0.164 0.000 1.152 69 S CA -0.239 58.026 58.200 0.110 0.000 1.072 69 S CB 0.462 63.642 63.200 -0.034 0.000 1.027 69 S HN 0.728 nan 8.310 nan 0.000 0.500 70 F N 0.035 120.023 119.950 0.063 0.000 2.664 70 F HA 0.836 5.363 4.527 0.000 0.000 0.317 70 F C -0.752 174.960 175.800 -0.147 0.000 1.108 70 F CA -0.999 56.928 58.000 -0.121 0.000 0.957 70 F CB 1.375 40.326 39.000 -0.083 0.000 1.365 70 F HN 0.498 nan 8.300 nan 0.000 0.475 71 E N 0.561 120.711 120.200 -0.083 0.000 2.335 71 E HA 0.459 4.809 4.350 0.000 0.000 0.280 71 E C -2.000 174.513 176.600 -0.144 0.000 0.918 71 E CA -0.587 55.740 56.400 -0.121 0.000 0.765 71 E CB 2.555 32.143 29.700 -0.187 0.000 1.218 71 E HN 0.928 nan 8.360 nan 0.000 0.425 72 T N 2.864 117.414 114.554 -0.007 0.000 2.912 72 T HA 0.644 4.994 4.350 0.000 0.000 0.299 72 T C -1.383 173.371 174.700 0.089 0.000 1.052 72 T CA -0.530 61.625 62.100 0.091 0.000 0.996 72 T CB 1.008 69.981 68.868 0.175 0.000 1.070 72 T HN 0.453 nan 8.240 nan 0.000 0.465 73 R N 2.465 123.093 120.500 0.213 0.000 2.621 73 R HA 0.750 5.090 4.340 0.000 0.000 0.284 73 R C -1.387 175.183 176.300 0.450 0.000 0.998 73 R CA -0.740 55.451 56.100 0.151 0.000 0.895 73 R CB 1.710 32.040 30.300 0.049 0.000 1.195 73 R HN 0.650 nan 8.270 nan 0.000 0.450 74 F N -1.300 118.783 119.950 0.222 0.000 2.693 74 F HA 0.673 5.201 4.527 0.000 0.000 0.309 74 F C -1.086 174.841 175.800 0.211 0.000 1.129 74 F CA -1.061 57.107 58.000 0.279 0.000 0.948 74 F CB 1.640 40.778 39.000 0.229 0.000 1.315 74 F HN 0.400 nan 8.300 nan 0.000 0.447 75 S N 1.551 117.543 115.700 0.486 0.000 2.521 75 S HA 0.900 5.370 4.470 0.000 0.000 0.295 75 S C -1.201 173.725 174.600 0.543 0.000 1.098 75 S CA -0.572 57.826 58.200 0.330 0.000 0.999 75 S CB 1.849 65.178 63.200 0.215 0.000 1.034 75 S HN 1.282 nan 8.310 nan 0.000 0.483 76 F N -0.655 119.454 119.950 0.265 0.000 2.726 76 F HA 0.930 5.457 4.527 0.000 0.000 0.324 76 F C -0.870 175.099 175.800 0.281 0.000 1.140 76 F CA -0.828 57.312 58.000 0.234 0.000 0.964 76 F CB 1.177 40.255 39.000 0.130 0.000 1.399 76 F HN 0.810 nan 8.300 nan 0.000 0.491 77 S N 0.658 116.551 115.700 0.321 0.000 2.546 77 S HA 0.787 5.257 4.470 0.000 0.000 0.272 77 S C -1.543 173.243 174.600 0.310 0.000 1.140 77 S CA -0.657 57.681 58.200 0.231 0.000 0.920 77 S CB 1.432 64.835 63.200 0.338 0.000 1.083 77 S HN 0.811 nan 8.310 nan 0.000 0.476 78 I N 1.898 122.634 120.570 0.278 0.000 2.418 78 I HA 0.443 4.613 4.170 0.000 0.000 0.287 78 I C -0.266 175.917 176.117 0.109 0.000 1.008 78 I CA -0.314 61.097 61.300 0.185 0.000 1.104 78 I CB 1.858 40.023 38.000 0.274 0.000 1.264 78 I HN 0.776 nan 8.210 nan 0.000 0.438 79 E N 6.213 126.435 120.200 0.037 0.000 2.145 79 E HA 0.337 4.687 4.350 0.000 0.000 0.270 79 E C -1.082 175.515 176.600 -0.005 0.000 0.906 79 E CA -0.593 55.820 56.400 0.021 0.000 0.761 79 E CB 1.263 30.971 29.700 0.012 0.000 1.116 79 E HN 0.504 nan 8.360 nan 0.000 0.408 80 Q N 5.349 125.151 119.800 0.004 0.000 2.560 80 Q HA 0.201 4.541 4.340 0.000 0.000 0.238 80 Q C -1.752 174.222 176.000 -0.042 0.000 1.079 80 Q CA -1.628 54.184 55.803 0.016 0.000 0.866 80 Q CB 1.372 30.140 28.738 0.051 0.000 1.153 80 Q HN 0.482 nan 8.270 nan 0.000 0.530 81 P HA -0.136 nan 4.420 nan 0.000 0.227 81 P C -0.457 176.654 177.300 -0.316 0.000 1.161 81 P CA 0.700 63.626 63.100 -0.290 0.000 0.788 81 P CB 0.325 31.762 31.700 -0.439 0.000 0.822 82 Y N -0.506 119.805 120.300 0.019 0.000 2.304 82 Y HA 0.189 4.739 4.550 0.000 0.000 0.328 82 Y C 2.174 178.078 175.900 0.006 0.000 1.123 82 Y CA -0.144 57.962 58.100 0.011 0.000 1.218 82 Y CB 0.631 39.096 38.460 0.008 0.000 1.207 82 Y HN -0.304 nan 8.280 nan 0.000 0.495 83 T N 2.088 116.734 114.554 0.153 0.000 3.055 83 T HA 0.144 4.494 4.350 0.000 0.000 0.265 83 T C 0.739 175.484 174.700 0.075 0.000 1.111 83 T CA 1.219 63.369 62.100 0.082 0.000 1.118 83 T CB -0.206 68.696 68.868 0.058 0.000 0.909 83 T HN 0.780 nan 8.240 nan 0.000 0.501 84 R N 0.917 121.473 120.500 0.094 0.000 2.753 84 R HA 0.559 4.899 4.340 0.000 0.000 0.272 84 R C -3.177 173.111 176.300 -0.019 0.000 1.034 84 R CA -1.319 54.803 56.100 0.037 0.000 0.869 84 R CB -0.620 29.684 30.300 0.006 0.000 1.264 84 R HN 0.024 nan 8.270 nan 0.000 0.481 85 P HA 0.495 nan 4.420 nan 0.000 0.318 85 P C -0.480 176.839 177.300 0.031 0.000 1.309 85 P CA -0.534 62.548 63.100 -0.031 0.000 0.736 85 P CB 0.305 31.958 31.700 -0.078 0.000 1.440 86 L N 1.278 122.543 121.223 0.071 0.000 2.485 86 L HA 0.204 4.545 4.340 0.000 0.000 0.275 86 L C -1.600 175.371 176.870 0.167 0.000 1.207 86 L CA -1.299 53.623 54.840 0.136 0.000 0.855 86 L CB -1.363 40.818 42.059 0.203 0.000 1.114 86 L HN 0.351 nan 8.230 nan 0.000 0.485 87 P HA 0.443 nan 4.420 nan 0.000 0.274 87 P C -1.284 176.157 177.300 0.235 0.000 1.237 87 P CA -0.418 62.793 63.100 0.186 0.000 0.793 87 P CB 1.521 33.320 31.700 0.165 0.000 0.977 88 A N 0.722 123.658 122.820 0.193 0.000 2.586 88 A HA 0.403 4.723 4.320 0.000 0.000 0.291 88 A C -0.228 177.500 177.584 0.240 0.000 1.062 88 A CA -0.452 51.697 52.037 0.187 0.000 0.666 88 A CB 0.607 19.563 19.000 -0.073 0.000 1.281 88 A HN 0.469 nan 8.150 nan 0.000 0.421 89 D N -0.444 120.104 120.400 0.246 0.000 2.469 89 D HA 0.417 5.058 4.640 0.000 0.000 0.240 89 D C 0.811 177.246 176.300 0.226 0.000 1.087 89 D CA 1.596 55.717 54.000 0.202 0.000 0.876 89 D CB 1.459 42.342 40.800 0.137 0.000 1.160 89 D HN 1.450 nan 8.370 nan 0.000 0.497 90 G N 0.793 109.747 108.800 0.256 0.000 2.347 90 G HA2 0.225 4.185 3.960 0.000 0.000 0.341 90 G HA3 0.225 4.185 3.960 0.000 0.000 0.341 90 G C -1.770 173.126 174.900 -0.006 0.000 1.287 90 G CA -0.496 44.755 45.100 0.251 0.000 0.984 90 G HN 0.170 nan 8.290 nan 0.000 0.526 91 L N -2.422 118.855 121.223 0.090 0.000 2.327 91 L HA 1.010 5.350 4.340 0.000 0.000 0.258 91 L C -0.136 176.800 176.870 0.109 0.000 1.024 91 L CA -1.359 53.464 54.840 -0.028 0.000 0.825 91 L CB 2.068 44.075 42.059 -0.085 0.000 1.386 91 L HN 1.221 nan 8.230 nan 0.000 0.417 92 V N -0.504 119.441 119.914 0.053 0.000 3.049 92 V HA 0.577 4.697 4.120 0.000 0.000 0.309 92 V C -1.076 175.121 176.094 0.172 0.000 1.148 92 V CA -0.477 61.920 62.300 0.162 0.000 0.990 92 V CB 1.734 33.602 31.823 0.076 0.000 1.039 92 V HN 0.840 nan 8.190 nan 0.000 0.430 93 F N 5.311 125.353 119.950 0.154 0.000 2.436 93 F HA 0.896 5.423 4.527 0.000 0.000 0.340 93 F C -0.911 175.009 175.800 0.201 0.000 1.113 93 F CA -1.324 56.712 58.000 0.060 0.000 1.022 93 F CB 1.297 40.422 39.000 0.209 0.000 1.128 93 F HN 0.597 nan 8.300 nan 0.000 0.466 94 F N 4.257 123.648 119.950 -0.932 0.000 2.643 94 F HA 0.834 5.361 4.527 0.000 0.000 0.314 94 F C -1.815 173.542 175.800 -0.739 0.000 1.096 94 F CA -1.765 55.815 58.000 -0.700 0.000 0.953 94 F CB 1.654 40.406 39.000 -0.414 0.000 1.345 94 F HN 0.372 nan 8.300 nan 0.000 0.468 95 M N 1.570 120.968 119.600 -0.337 0.000 2.393 95 M HA 0.766 5.246 4.480 0.000 0.000 0.299 95 M C -0.348 175.949 176.300 -0.005 0.000 1.103 95 M CA -0.481 54.654 55.300 -0.275 0.000 0.910 95 M CB 2.385 34.845 32.600 -0.233 0.000 1.659 95 M HN 1.131 nan 8.290 nan 0.000 0.445 96 G N 1.826 110.642 108.800 0.027 0.000 2.554 96 G HA2 0.616 4.576 3.960 0.000 0.000 0.306 96 G HA3 0.616 4.576 3.960 0.000 0.000 0.306 96 G C -3.458 171.497 174.900 0.091 0.000 1.320 96 G CA -0.964 44.192 45.100 0.094 0.000 0.800 96 G HN 0.310 nan 8.290 nan 0.000 0.481 97 P HA 0.187 nan 4.420 nan 0.000 0.264 97 P C 0.788 178.133 177.300 0.074 0.000 1.183 97 P CA 0.235 63.390 63.100 0.093 0.000 0.763 97 P CB 0.443 32.193 31.700 0.082 0.000 0.807 98 T N -0.442 114.155 114.554 0.072 0.000 2.795 98 T HA 0.338 4.689 4.350 0.000 0.000 0.314 98 T C 0.930 175.642 174.700 0.020 0.000 1.069 98 T CA 0.148 62.275 62.100 0.046 0.000 1.071 98 T CB -0.351 68.542 68.868 0.040 0.000 0.988 98 T HN 0.667 nan 8.240 nan 0.000 0.543 99 K N -0.877 119.524 120.400 0.002 0.000 3.069 99 K HA -0.134 4.187 4.320 0.000 0.000 0.267 99 K C 0.436 177.034 176.600 -0.004 0.000 1.082 99 K CA 1.223 57.503 56.287 -0.012 0.000 0.782 99 K CB -2.971 29.514 32.500 -0.024 0.000 1.230 99 K HN 1.802 nan 8.250 nan 0.000 0.488 100 S N -0.311 115.398 115.700 0.014 0.000 2.617 100 S HA 0.742 5.212 4.470 0.000 0.000 0.269 100 S C 0.099 174.694 174.600 -0.009 0.000 1.292 100 S CA -0.779 57.426 58.200 0.009 0.000 1.010 100 S CB 1.791 65.011 63.200 0.034 0.000 0.944 100 S HN 0.427 nan 8.310 nan 0.000 0.536 101 K N 0.641 121.020 120.400 -0.035 0.000 2.295 101 K HA 0.560 4.880 4.320 0.000 0.000 0.239 101 K C -2.932 173.613 176.600 -0.093 0.000 0.991 101 K CA -2.372 53.882 56.287 -0.055 0.000 0.845 101 K CB 0.682 33.149 32.500 -0.054 0.000 1.197 101 K HN 0.388 nan 8.250 nan 0.000 0.441 102 P HA 0.013 nan 4.420 nan 0.000 0.265 102 P C -0.701 176.503 177.300 -0.160 0.000 1.193 102 P CA 0.307 63.313 63.100 -0.157 0.000 0.765 102 P CB 0.609 32.224 31.700 -0.141 0.000 0.823 103 A N 3.445 126.140 122.820 -0.209 0.000 3.204 103 A HA 0.289 4.609 4.320 0.000 0.000 0.197 103 A C 0.118 177.609 177.584 -0.154 0.000 1.915 103 A CA -0.121 51.811 52.037 -0.175 0.000 0.878 103 A CB -0.081 18.786 19.000 -0.221 0.000 1.868 103 A HN 0.465 nan 8.150 nan 0.000 0.685 104 Q N -0.117 119.607 119.800 -0.127 0.000 2.373 104 Q HA 0.365 4.705 4.340 0.000 0.000 0.255 104 Q C 0.559 176.521 176.000 -0.063 0.000 0.980 104 Q CA 0.538 56.292 55.803 -0.081 0.000 0.882 104 Q CB 0.873 29.576 28.738 -0.059 0.000 1.249 104 Q HN 0.787 nan 8.270 nan 0.000 0.438 105 G N 0.563 109.241 108.800 -0.203 0.000 2.582 105 G HA2 0.299 4.259 3.960 0.000 0.000 0.232 105 G HA3 0.299 4.259 3.960 0.000 0.000 0.232 105 G C -0.638 174.176 174.900 -0.143 0.000 1.458 105 G CA -0.168 44.745 45.100 -0.312 0.000 1.062 105 G HN 0.636 nan 8.290 nan 0.000 0.566 106 Y N -1.509 118.823 120.300 0.053 0.000 2.896 106 Y HA -0.315 4.235 4.550 0.000 0.000 0.466 106 Y C 2.416 178.342 175.900 0.043 0.000 1.196 106 Y CA 0.805 58.922 58.100 0.028 0.000 2.514 106 Y CB -1.672 36.807 38.460 0.032 0.000 1.231 106 Y HN 0.807 nan 8.280 nan 0.000 0.632 107 G N -1.008 107.930 108.800 0.229 0.000 2.501 107 G HA2 -0.194 3.766 3.960 0.000 0.000 0.220 107 G HA3 -0.194 3.766 3.960 0.000 0.000 0.220 107 G C 0.843 175.890 174.900 0.245 0.000 1.114 107 G CA 1.297 46.537 45.100 0.233 0.000 0.757 107 G HN 0.606 nan 8.290 nan 0.000 0.559 108 Y N -0.365 120.117 120.300 0.303 0.000 2.529 108 Y HA 0.359 4.909 4.550 0.000 0.000 0.290 108 Y C 1.669 177.595 175.900 0.043 0.000 1.177 108 Y CA -0.525 57.665 58.100 0.150 0.000 1.305 108 Y CB -0.115 38.395 38.460 0.084 0.000 1.047 108 Y HN -0.007 nan 8.280 nan 0.000 0.522 109 L N -0.267 121.023 121.223 0.112 0.000 4.312 109 L HA -0.374 3.967 4.340 0.000 0.000 0.427 109 L C 1.488 178.254 176.870 -0.172 0.000 1.149 109 L CA 0.925 55.746 54.840 -0.030 0.000 0.978 109 L CB -2.042 40.011 42.059 -0.011 0.000 1.963 109 L HN 0.585 nan 8.230 nan 0.000 0.970 110 G N 0.198 108.898 108.800 -0.166 0.000 2.148 110 G HA2 -0.338 3.623 3.960 0.000 0.000 0.254 110 G HA3 -0.338 3.623 3.960 0.000 0.000 0.254 110 G C 0.537 175.170 174.900 -0.445 0.000 0.981 110 G CA 0.613 45.551 45.100 -0.270 0.000 0.670 110 G HN 0.860 nan 8.290 nan 0.000 0.528 111 I N -4.640 115.591 120.570 -0.565 0.000 4.439 111 I HA 0.652 4.822 4.170 0.000 0.000 0.331 111 I C 0.085 175.558 176.117 -1.072 0.000 1.345 111 I CA -0.569 60.166 61.300 -0.941 0.000 1.193 111 I CB 0.300 37.497 38.000 -1.337 0.000 1.221 111 I HN -0.069 nan 8.210 nan 0.000 0.429 112 F N 1.048 120.760 119.950 -0.397 0.000 2.620 112 F HA 0.529 5.057 4.527 0.000 0.000 0.320 112 F C 0.920 176.512 175.800 -0.347 0.000 1.069 112 F CA -0.994 56.680 58.000 -0.544 0.000 0.953 112 F CB 1.065 39.742 39.000 -0.540 0.000 1.322 112 F HN -0.234 nan 8.300 nan 0.000 0.479 113 N N 0.177 118.849 118.700 -0.046 0.000 2.348 113 N HA 0.067 4.807 4.740 0.000 0.000 0.183 113 N C -0.590 174.582 175.510 -0.562 0.000 1.094 113 N CA 0.366 53.295 53.050 -0.202 0.000 0.885 113 N CB 0.254 38.745 38.487 0.006 0.000 1.065 113 N HN 0.740 nan 8.380 nan 0.000 0.472 114 N N -1.424 117.004 118.700 -0.453 0.000 3.243 114 N HA 0.115 4.855 4.740 0.000 0.000 0.280 114 N C -0.205 175.189 175.510 -0.194 0.000 1.545 114 N CA -0.579 52.174 53.050 -0.495 0.000 0.854 114 N CB 0.390 38.779 38.487 -0.163 0.000 1.612 114 N HN -0.194 nan 8.380 nan 0.000 0.577 115 S N -3.484 112.197 115.700 -0.032 0.000 2.597 115 S HA 0.317 4.787 4.470 0.000 0.000 0.224 115 S C 0.550 175.055 174.600 -0.159 0.000 0.955 115 S CA -0.145 57.920 58.200 -0.226 0.000 0.933 115 S CB -1.031 62.054 63.200 -0.191 0.000 0.788 115 S HN 0.889 nan 8.310 nan 0.000 0.488 116 K N 1.319 121.674 120.400 -0.074 0.000 2.143 116 K HA 0.534 4.854 4.320 0.000 0.000 0.272 116 K C -0.256 176.318 176.600 -0.043 0.000 1.001 116 K CA -0.871 55.386 56.287 -0.051 0.000 0.915 116 K CB 0.176 32.652 32.500 -0.039 0.000 1.047 116 K HN 0.496 nan 8.250 nan 0.000 0.458 117 Q N 1.434 121.203 119.800 -0.052 0.000 2.307 117 Q HA 0.240 4.580 4.340 0.000 0.000 0.261 117 Q C -1.018 174.960 176.000 -0.037 0.000 1.051 117 Q CA 0.168 55.951 55.803 -0.034 0.000 0.911 117 Q CB 0.761 29.479 28.738 -0.033 0.000 1.227 117 Q HN 0.635 nan 8.270 nan 0.000 0.418 118 D N 3.053 123.429 120.400 -0.040 0.000 2.469 118 D HA 0.224 4.864 4.640 0.000 0.000 0.251 118 D C -0.228 176.023 176.300 -0.081 0.000 1.173 118 D CA -0.396 53.504 54.000 -0.167 0.000 0.882 118 D CB 0.643 41.164 40.800 -0.464 0.000 1.129 118 D HN 0.775 nan 8.370 nan 0.000 0.549 119 N N 1.286 119.971 118.700 -0.024 0.000 2.503 119 N HA -0.166 4.574 4.740 0.000 0.000 0.189 119 N C 1.275 176.800 175.510 0.025 0.000 1.048 119 N CA 0.271 53.338 53.050 0.028 0.000 0.905 119 N CB 0.248 38.748 38.487 0.021 0.000 0.951 119 N HN 0.176 nan 8.380 nan 0.000 0.446 120 S N -0.393 115.272 115.700 -0.058 0.000 2.453 120 S HA -0.054 4.416 4.470 0.000 0.000 0.231 120 S C 1.209 175.809 174.600 -0.001 0.000 1.005 120 S CA 0.641 58.805 58.200 -0.061 0.000 0.949 120 S CB -0.103 63.010 63.200 -0.144 0.000 0.774 120 S HN 0.357 nan 8.310 nan 0.000 0.510 121 Y N 1.341 121.682 120.300 0.069 0.000 2.181 121 Y HA -0.006 4.544 4.550 0.000 0.000 0.288 121 Y C 1.499 177.453 175.900 0.090 0.000 1.146 121 Y CA 0.888 59.047 58.100 0.099 0.000 1.164 121 Y CB -0.591 37.997 38.460 0.214 0.000 0.982 121 Y HN 0.280 nan 8.280 nan 0.000 0.515 122 Q N 0.202 120.152 119.800 0.250 0.000 2.453 122 Q HA -0.192 4.148 4.340 0.000 0.000 0.294 122 Q C -0.694 175.412 176.000 0.176 0.000 1.295 122 Q CA 0.820 56.735 55.803 0.186 0.000 0.853 122 Q CB -2.250 26.583 28.738 0.158 0.000 1.193 122 Q HN 0.283 nan 8.270 nan 0.000 0.461 123 T N 0.808 115.487 114.554 0.208 0.000 2.824 123 T HA 0.636 4.986 4.350 0.000 0.000 0.282 123 T C -0.911 173.885 174.700 0.160 0.000 0.993 123 T CA -0.676 61.503 62.100 0.132 0.000 0.967 123 T CB 1.546 70.399 68.868 -0.025 0.000 0.960 123 T HN 0.252 nan 8.240 nan 0.000 0.441 124 L N 2.913 124.203 121.223 0.112 0.000 2.341 124 L HA 0.898 5.238 4.340 0.000 0.000 0.278 124 L C -0.191 176.754 176.870 0.126 0.000 1.005 124 L CA 0.034 54.954 54.840 0.133 0.000 0.818 124 L CB 1.291 43.417 42.059 0.112 0.000 1.259 124 L HN 0.778 nan 8.230 nan 0.000 0.418 125 G N 3.567 112.474 108.800 0.178 0.000 2.667 125 G HA2 0.600 4.560 3.960 0.000 0.000 0.298 125 G HA3 0.600 4.560 3.960 0.000 0.000 0.298 125 G C -1.987 173.050 174.900 0.228 0.000 1.377 125 G CA -0.554 44.657 45.100 0.184 0.000 0.964 125 G HN 0.445 nan 8.290 nan 0.000 0.493 126 V N 1.936 122.027 119.914 0.295 0.000 2.313 126 V HA 0.357 4.477 4.120 0.000 0.000 0.278 126 V C 0.107 176.225 176.094 0.040 0.000 1.017 126 V CA -0.708 61.712 62.300 0.200 0.000 0.823 126 V CB 0.671 32.699 31.823 0.341 0.000 1.010 126 V HN 0.927 nan 8.190 nan 0.000 0.443 127 E N 3.991 124.122 120.200 -0.114 0.000 2.248 127 E HA 0.639 4.989 4.350 0.000 0.000 0.272 127 E C -1.457 174.801 176.600 -0.571 0.000 1.008 127 E CA -0.709 55.598 56.400 -0.156 0.000 0.856 127 E CB 1.535 31.256 29.700 0.036 0.000 1.120 127 E HN 0.408 nan 8.360 nan 0.000 0.397 128 F N 1.297 121.320 119.950 0.122 0.000 2.564 128 F HA 0.213 4.740 4.527 0.000 0.000 0.361 128 F C -0.316 175.569 175.800 0.141 0.000 1.161 128 F CA -0.945 57.164 58.000 0.182 0.000 1.198 128 F CB 1.075 40.142 39.000 0.111 0.000 1.424 128 F HN 0.429 nan 8.300 nan 0.000 0.517 129 D N 1.356 121.769 120.400 0.022 0.000 2.312 129 D HA 0.130 4.770 4.640 0.000 0.000 0.252 129 D C 1.076 177.309 176.300 -0.111 0.000 1.150 129 D CA 0.272 54.197 54.000 -0.125 0.000 0.870 129 D CB 1.524 42.023 40.800 -0.502 0.000 1.153 129 D HN 0.546 nan 8.370 nan 0.000 0.457 130 T N 0.727 115.322 114.554 0.068 0.000 3.054 130 T HA 0.189 4.539 4.350 0.000 0.000 0.255 130 T C 0.337 175.116 174.700 0.132 0.000 1.035 130 T CA -0.426 61.726 62.100 0.087 0.000 0.941 130 T CB -0.028 68.945 68.868 0.176 0.000 1.026 130 T HN 0.221 nan 8.240 nan 0.000 0.533 131 F N 1.686 121.630 119.950 -0.010 0.000 2.540 131 F HA 0.667 5.195 4.527 0.000 0.000 0.317 131 F C -0.429 175.344 175.800 -0.046 0.000 1.104 131 F CA -1.239 56.748 58.000 -0.023 0.000 0.913 131 F CB 2.358 41.348 39.000 -0.017 0.000 1.170 131 F HN -0.064 nan 8.300 nan 0.000 0.450 132 S N 4.809 119.978 115.700 -0.885 0.000 2.399 132 S HA 0.375 4.845 4.470 0.000 0.000 0.301 132 S C -0.397 173.797 174.600 -0.676 0.000 1.093 132 S CA -0.461 57.394 58.200 -0.575 0.000 1.077 132 S CB -0.535 62.400 63.200 -0.442 0.000 0.980 132 S HN 0.736 nan 8.310 nan 0.000 0.494 133 N N 2.887 121.282 118.700 -0.509 0.000 2.413 133 N HA 0.377 5.117 4.740 0.000 0.000 0.266 133 N C 1.651 176.740 175.510 -0.702 0.000 1.238 133 N CA 0.159 52.774 53.050 -0.724 0.000 0.972 133 N CB 0.161 37.679 38.487 -1.615 0.000 1.210 133 N HN 0.662 nan 8.380 nan 0.000 0.547 134 Q N -0.094 119.345 119.800 -0.602 0.000 2.234 134 Q HA -0.153 4.187 4.340 0.000 0.000 0.206 134 Q C 1.434 177.356 176.000 -0.131 0.000 0.980 134 Q CA 2.292 57.941 55.803 -0.256 0.000 0.869 134 Q CB -1.247 27.437 28.738 -0.091 0.000 0.912 134 Q HN 0.892 nan 8.270 nan 0.000 0.436 135 W N 0.066 121.370 121.300 0.006 0.000 3.290 135 W HA 0.417 5.077 4.660 0.000 0.000 0.287 135 W C -0.622 175.891 176.519 -0.010 0.000 1.288 135 W CA -0.510 56.836 57.345 0.001 0.000 1.725 135 W CB 0.331 29.796 29.460 0.009 0.000 1.103 135 W HN 0.032 nan 8.180 nan 0.000 0.670 136 D N 2.545 122.845 120.400 -0.166 0.000 2.332 136 D HA 0.240 4.880 4.640 0.000 0.000 0.252 136 D C -1.910 174.322 176.300 -0.114 0.000 1.050 136 D CA -1.431 52.531 54.000 -0.065 0.000 0.970 136 D CB 1.035 41.799 40.800 -0.060 0.000 1.141 136 D HN -0.166 nan 8.370 nan 0.000 0.485 137 P HA 0.186 nan 4.420 nan 0.000 0.274 137 P C -2.172 175.046 177.300 -0.136 0.000 1.256 137 P CA -1.131 61.876 63.100 -0.156 0.000 0.795 137 P CB 0.380 31.952 31.700 -0.213 0.000 1.038 138 P HA -0.112 nan 4.420 nan 0.000 0.216 138 P C 0.046 177.298 177.300 -0.080 0.000 1.150 138 P CA 1.537 64.579 63.100 -0.098 0.000 0.837 138 P CB -0.047 31.608 31.700 -0.075 0.000 0.786 139 Q N 0.073 119.843 119.800 -0.051 0.000 2.304 139 Q HA 0.358 4.698 4.340 0.000 0.000 0.260 139 Q C -0.231 175.815 176.000 0.076 0.000 0.965 139 Q CA -0.077 55.719 55.803 -0.012 0.000 0.898 139 Q CB 0.495 29.233 28.738 0.000 0.000 1.196 139 Q HN 0.010 nan 8.270 nan 0.000 0.402 140 V N -0.478 119.441 119.914 0.008 0.000 2.971 140 V HA 0.780 4.900 4.120 0.000 0.000 0.309 140 V C -2.551 173.450 176.094 -0.155 0.000 1.130 140 V CA -2.304 59.985 62.300 -0.019 0.000 0.964 140 V CB 1.741 33.532 31.823 -0.054 0.000 1.029 140 V HN 0.720 nan 8.190 nan 0.000 0.427 141 P HA 0.459 nan 4.420 nan 0.000 0.276 141 P C -1.194 175.913 177.300 -0.323 0.000 1.252 141 P CA 0.176 63.029 63.100 -0.412 0.000 0.802 141 P CB 0.647 31.930 31.700 -0.695 0.000 1.035 142 H N -1.234 117.870 119.070 0.056 0.000 3.012 142 H HA 0.518 5.074 4.556 0.000 0.000 0.367 142 H C -0.980 174.574 175.328 0.376 0.000 1.211 142 H CA -1.031 55.173 56.048 0.261 0.000 1.139 142 H CB 0.817 30.647 29.762 0.113 0.000 1.838 142 H HN 0.193 nan 8.280 nan 0.000 0.550 143 I N 1.317 122.136 120.570 0.416 0.000 2.440 143 I HA 0.500 4.671 4.170 0.000 0.000 0.294 143 I C 0.584 176.781 176.117 0.134 0.000 0.995 143 I CA -0.289 61.031 61.300 0.033 0.000 1.306 143 I CB 1.748 39.710 38.000 -0.063 0.000 1.407 143 I HN 0.777 nan 8.210 nan 0.000 0.501 144 G N 5.981 114.795 108.800 0.023 0.000 2.719 144 G HA2 0.662 4.622 3.960 0.000 0.000 0.298 144 G HA3 0.662 4.622 3.960 0.000 0.000 0.298 144 G C -1.151 173.789 174.900 0.067 0.000 1.411 144 G CA -0.505 44.666 45.100 0.118 0.000 0.991 144 G HN 0.451 nan 8.290 nan 0.000 0.509 145 I N 2.058 122.685 120.570 0.094 0.000 2.307 145 I HA 0.231 4.401 4.170 0.000 0.000 0.289 145 I C -0.920 175.267 176.117 0.117 0.000 1.021 145 I CA -0.698 60.670 61.300 0.113 0.000 1.224 145 I CB 1.551 39.621 38.000 0.117 0.000 1.376 145 I HN 0.232 nan 8.210 nan 0.000 0.470 146 D N 6.867 127.353 120.400 0.144 0.000 2.303 146 D HA 0.329 4.970 4.640 0.000 0.000 0.236 146 D C -0.464 175.936 176.300 0.167 0.000 1.068 146 D CA -0.162 53.927 54.000 0.147 0.000 0.830 146 D CB 2.426 43.364 40.800 0.230 0.000 1.109 146 D HN 0.047 nan 8.370 nan 0.000 0.496 147 V N 3.877 123.857 119.914 0.110 0.000 2.325 147 V HA 0.208 4.328 4.120 0.000 0.000 0.280 147 V C 0.396 176.555 176.094 0.108 0.000 1.016 147 V CA -0.876 61.496 62.300 0.120 0.000 0.818 147 V CB 0.532 32.407 31.823 0.087 0.000 1.019 147 V HN 0.555 nan 8.190 nan 0.000 0.434 148 N N 1.882 120.706 118.700 0.206 0.000 2.714 148 N HA -0.185 4.556 4.740 0.000 0.000 0.250 148 N C 0.021 175.561 175.510 0.050 0.000 1.117 148 N CA 1.582 54.794 53.050 0.270 0.000 0.719 148 N CB -0.567 38.043 38.487 0.205 0.000 1.081 148 N HN 0.831 nan 8.380 nan 0.000 0.557 149 S N -0.990 114.474 115.700 -0.392 0.000 2.558 149 S HA 0.407 4.877 4.470 0.000 0.000 0.277 149 S C 0.313 174.286 174.600 -1.044 0.000 1.143 149 S CA -0.685 57.050 58.200 -0.774 0.000 0.865 149 S CB 0.931 63.945 63.200 -0.309 0.000 1.102 149 S HN 0.031 nan 8.310 nan 0.000 0.454 150 I N 2.961 122.827 120.570 -1.173 0.000 3.111 150 I HA 0.262 4.432 4.170 0.000 0.000 0.272 150 I C 1.157 177.041 176.117 -0.389 0.000 1.268 150 I CA 0.771 61.653 61.300 -0.697 0.000 1.467 150 I CB -0.258 37.309 38.000 -0.722 0.000 1.087 150 I HN 0.614 nan 8.210 nan 0.000 0.467 151 R N 1.043 121.325 120.500 -0.363 0.000 2.308 151 R HA 0.243 4.583 4.340 0.000 0.000 0.325 151 R C -0.105 176.182 176.300 -0.022 0.000 1.161 151 R CA -0.130 55.917 56.100 -0.088 0.000 1.022 151 R CB 0.138 30.404 30.300 -0.057 0.000 1.091 151 R HN 0.215 nan 8.270 nan 0.000 0.497 152 S N 4.438 120.172 115.700 0.057 0.000 2.558 152 S HA -0.060 4.410 4.470 0.000 0.000 0.287 152 S C 1.623 176.249 174.600 0.044 0.000 1.321 152 S CA -0.153 58.086 58.200 0.064 0.000 1.048 152 S CB 0.456 63.718 63.200 0.103 0.000 0.844 152 S HN 0.747 nan 8.310 nan 0.000 0.512 153 I N -1.862 118.736 120.570 0.047 0.000 3.226 153 I HA 0.373 4.543 4.170 0.000 0.000 0.277 153 I C 0.444 176.588 176.117 0.045 0.000 1.243 153 I CA 0.434 61.759 61.300 0.041 0.000 1.459 153 I CB 0.078 38.105 38.000 0.046 0.000 1.093 153 I HN 0.260 nan 8.210 nan 0.000 0.453 154 K N 0.442 120.875 120.400 0.055 0.000 2.542 154 K HA 0.576 4.896 4.320 0.000 0.000 0.259 154 K C -1.241 175.394 176.600 0.059 0.000 0.932 154 K CA -0.361 55.959 56.287 0.054 0.000 0.820 154 K CB 2.340 34.880 32.500 0.066 0.000 1.345 154 K HN 0.021 nan 8.250 nan 0.000 0.432 155 T N 2.224 116.805 114.554 0.046 0.000 2.903 155 T HA 0.553 4.903 4.350 0.000 0.000 0.299 155 T C -1.848 172.900 174.700 0.079 0.000 1.093 155 T CA -0.462 61.665 62.100 0.045 0.000 1.002 155 T CB 1.507 70.329 68.868 -0.077 0.000 1.127 155 T HN 0.460 nan 8.240 nan 0.000 0.488 156 Q N 2.783 122.669 119.800 0.143 0.000 2.309 156 Q HA 0.446 4.786 4.340 0.000 0.000 0.254 156 Q C -2.981 173.177 176.000 0.263 0.000 0.938 156 Q CA -1.657 54.254 55.803 0.179 0.000 0.789 156 Q CB 1.796 30.643 28.738 0.182 0.000 1.313 156 Q HN 0.222 nan 8.270 nan 0.000 0.438 157 P HA 0.333 nan 4.420 nan 0.000 0.271 157 P C -1.189 176.236 177.300 0.208 0.000 1.218 157 P CA -0.014 63.206 63.100 0.201 0.000 0.780 157 P CB 0.284 32.052 31.700 0.114 0.000 0.901 158 F N -1.015 118.862 119.950 -0.122 0.000 2.645 158 F HA 0.559 5.086 4.527 0.000 0.000 0.310 158 F C -1.053 174.628 175.800 -0.198 0.000 1.102 158 F CA -1.358 56.329 58.000 -0.522 0.000 0.952 158 F CB 1.176 39.532 39.000 -1.074 0.000 1.326 158 F HN 0.037 nan 8.300 nan 0.000 0.456 159 Q N 2.638 122.433 119.800 -0.007 0.000 2.274 159 Q HA 0.370 4.710 4.340 0.000 0.000 0.256 159 Q C -1.296 174.758 176.000 0.090 0.000 0.927 159 Q CA -0.656 55.167 55.803 0.033 0.000 0.939 159 Q CB 1.748 30.588 28.738 0.170 0.000 1.201 159 Q HN 0.952 nan 8.270 nan 0.000 0.426 160 L N 4.076 125.262 121.223 -0.062 0.000 2.319 160 L HA 0.175 4.515 4.340 0.000 0.000 0.280 160 L C -0.055 176.740 176.870 -0.125 0.000 1.099 160 L CA 0.288 55.149 54.840 0.035 0.000 0.828 160 L CB 0.665 42.730 42.059 0.010 0.000 1.150 160 L HN 0.445 nan 8.230 nan 0.000 0.442 161 D N 4.094 124.247 120.400 -0.411 0.000 2.524 161 D HA 0.039 4.679 4.640 0.000 0.000 0.222 161 D C -0.315 175.880 176.300 -0.176 0.000 1.142 161 D CA -0.299 53.421 54.000 -0.467 0.000 0.973 161 D CB 0.267 40.469 40.800 -0.996 0.000 1.025 161 D HN 0.481 nan 8.370 nan 0.000 0.519 162 N N 0.748 119.405 118.700 -0.072 0.000 2.236 162 N HA -0.099 4.641 4.740 0.000 0.000 0.274 162 N C 1.381 176.895 175.510 0.006 0.000 1.339 162 N CA 1.547 54.593 53.050 -0.007 0.000 0.845 162 N CB 0.223 38.702 38.487 -0.014 0.000 1.091 162 N HN 0.640 nan 8.380 nan 0.000 0.489 163 G N 1.849 110.679 108.800 0.051 0.000 2.205 163 G HA2 -0.262 3.698 3.960 0.000 0.000 0.261 163 G HA3 -0.262 3.698 3.960 0.000 0.000 0.261 163 G C -0.059 174.886 174.900 0.076 0.000 0.980 163 G CA 0.161 45.297 45.100 0.061 0.000 0.632 163 G HN 0.621 nan 8.290 nan 0.000 0.533 164 Q N 0.087 119.933 119.800 0.076 0.000 2.260 164 Q HA 0.574 4.914 4.340 0.000 0.000 0.242 164 Q C 0.574 176.676 176.000 0.169 0.000 0.932 164 Q CA -0.526 55.336 55.803 0.098 0.000 0.891 164 Q CB 1.737 30.505 28.738 0.051 0.000 1.222 164 Q HN 0.254 nan 8.270 nan 0.000 0.453 165 V N 1.327 121.292 119.914 0.085 0.000 2.530 165 V HA 0.445 4.565 4.120 0.000 0.000 0.282 165 V C 0.063 176.095 176.094 -0.103 0.000 1.048 165 V CA -0.385 61.911 62.300 -0.006 0.000 0.997 165 V CB 0.906 32.672 31.823 -0.097 0.000 0.987 165 V HN 0.808 nan 8.190 nan 0.000 0.477 166 A N 5.125 127.670 122.820 -0.458 0.000 2.337 166 A HA 0.749 5.069 4.320 0.000 0.000 0.329 166 A C -0.331 176.938 177.584 -0.526 0.000 1.146 166 A CA -0.821 50.742 52.037 -0.792 0.000 0.800 166 A CB 0.782 18.907 19.000 -1.458 0.000 1.220 166 A HN 0.746 nan 8.150 nan 0.000 0.472 167 N N 0.609 119.078 118.700 -0.386 0.000 2.400 167 N HA 0.554 5.294 4.740 0.000 0.000 0.288 167 N C -1.146 174.180 175.510 -0.308 0.000 1.024 167 N CA -0.207 52.691 53.050 -0.253 0.000 0.894 167 N CB 1.922 40.318 38.487 -0.152 0.000 1.173 167 N HN 0.315 nan 8.380 nan 0.000 0.487 168 V N 1.724 121.399 119.914 -0.399 0.000 2.680 168 V HA 0.530 4.651 4.120 0.000 0.000 0.309 168 V C -0.293 175.571 176.094 -0.382 0.000 1.052 168 V CA -0.754 61.253 62.300 -0.488 0.000 0.908 168 V CB 2.302 33.521 31.823 -1.007 0.000 1.001 168 V HN 0.298 nan 8.190 nan 0.000 0.431 169 V N 5.768 125.549 119.914 -0.222 0.000 2.525 169 V HA 0.554 4.674 4.120 0.000 0.000 0.299 169 V C -0.624 175.400 176.094 -0.117 0.000 1.034 169 V CA -0.316 61.891 62.300 -0.155 0.000 0.863 169 V CB 1.860 33.610 31.823 -0.121 0.000 0.999 169 V HN 0.700 nan 8.190 nan 0.000 0.423 170 I N 4.707 125.216 120.570 -0.101 0.000 2.418 170 I HA 0.568 4.739 4.170 0.000 0.000 0.287 170 I C -0.367 175.675 176.117 -0.126 0.000 1.008 170 I CA -0.498 60.770 61.300 -0.055 0.000 1.104 170 I CB 1.917 39.944 38.000 0.044 0.000 1.264 170 I HN 0.515 nan 8.210 nan 0.000 0.438 171 K N 5.454 125.682 120.400 -0.287 0.000 2.422 171 K HA 0.472 4.792 4.320 0.000 0.000 0.251 171 K C -2.008 174.371 176.600 -0.369 0.000 0.933 171 K CA -0.707 55.328 56.287 -0.420 0.000 0.798 171 K CB 2.421 34.545 32.500 -0.625 0.000 1.238 171 K HN 0.471 nan 8.250 nan 0.000 0.428 172 Y N 2.751 122.663 120.300 -0.648 0.000 2.338 172 Y HA 0.320 4.870 4.550 0.000 0.000 0.333 172 Y C -1.353 174.346 175.900 -0.334 0.000 0.968 172 Y CA -0.904 56.848 58.100 -0.581 0.000 1.123 172 Y CB 1.411 39.127 38.460 -1.241 0.000 1.165 172 Y HN 0.562 nan 8.280 nan 0.000 0.452 173 D N 5.397 125.383 120.400 -0.691 0.000 2.329 173 D HA 0.318 4.958 4.640 0.000 0.000 0.232 173 D C 0.620 176.460 176.300 -0.767 0.000 1.088 173 D CA 0.128 53.819 54.000 -0.516 0.000 0.835 173 D CB 2.060 42.699 40.800 -0.268 0.000 1.078 173 D HN 0.812 nan 8.370 nan 0.000 0.495 174 A N 2.290 124.816 122.820 -0.490 0.000 1.933 174 A HA -0.158 4.162 4.320 0.000 0.000 0.218 174 A C 2.181 179.647 177.584 -0.197 0.000 1.175 174 A CA 1.228 53.093 52.037 -0.287 0.000 0.628 174 A CB -0.113 18.867 19.000 -0.034 0.000 0.814 174 A HN 0.474 nan 8.150 nan 0.000 0.444 175 S N 0.285 115.884 115.700 -0.169 0.000 2.370 175 S HA -0.139 4.331 4.470 0.000 0.000 0.226 175 S C 2.014 176.543 174.600 -0.119 0.000 1.033 175 S CA 1.829 59.961 58.200 -0.114 0.000 1.011 175 S CB -0.274 62.868 63.200 -0.098 0.000 0.852 175 S HN 0.888 nan 8.310 nan 0.000 0.457 176 S N -0.255 115.344 115.700 -0.169 0.000 2.539 176 S HA 0.323 4.794 4.470 0.000 0.000 0.221 176 S C 0.298 174.814 174.600 -0.140 0.000 0.987 176 S CA -0.384 57.733 58.200 -0.138 0.000 0.929 176 S CB -0.187 62.929 63.200 -0.139 0.000 0.832 176 S HN 0.407 nan 8.310 nan 0.000 0.492 177 K N 0.347 120.619 120.400 -0.213 0.000 3.069 177 K HA -0.157 4.163 4.320 0.000 0.000 0.267 177 K C -0.672 175.904 176.600 -0.039 0.000 1.082 177 K CA 0.451 56.678 56.287 -0.100 0.000 0.782 177 K CB -2.003 30.524 32.500 0.046 0.000 1.230 177 K HN 0.529 nan 8.250 nan 0.000 0.488 178 L N 1.398 122.478 121.223 -0.238 0.000 2.272 178 L HA 0.391 4.731 4.340 0.000 0.000 0.289 178 L C -0.586 176.336 176.870 0.086 0.000 1.032 178 L CA -1.056 53.746 54.840 -0.063 0.000 0.810 178 L CB 0.863 42.840 42.059 -0.137 0.000 1.205 178 L HN 0.115 nan 8.230 nan 0.000 0.422 179 L N 5.599 126.986 121.223 0.274 0.000 2.295 179 L HA 0.412 4.753 4.340 0.000 0.000 0.281 179 L C -0.706 176.344 176.870 0.301 0.000 1.018 179 L CA -0.016 55.035 54.840 0.351 0.000 0.841 179 L CB 0.716 42.981 42.059 0.343 0.000 1.218 179 L HN 0.605 nan 8.230 nan 0.000 0.424 180 H N 3.457 122.557 119.070 0.051 0.000 2.489 180 H HA 0.928 5.484 4.556 0.000 0.000 0.343 180 H C -0.784 174.575 175.328 0.052 0.000 1.086 180 H CA -1.015 55.058 56.048 0.041 0.000 1.198 180 H CB 1.403 31.170 29.762 0.007 0.000 1.490 180 H HN 0.701 nan 8.280 nan 0.000 0.504 181 A N 3.035 125.933 122.820 0.130 0.000 2.374 181 A HA 0.678 4.998 4.320 0.000 0.000 0.317 181 A C -1.021 176.615 177.584 0.086 0.000 1.094 181 A CA -0.789 51.297 52.037 0.082 0.000 0.765 181 A CB 1.619 20.696 19.000 0.128 0.000 1.268 181 A HN 0.524 nan 8.150 nan 0.000 0.438 182 V N 1.874 121.817 119.914 0.049 0.000 2.760 182 V HA 0.544 4.664 4.120 0.000 0.000 0.309 182 V C -0.763 175.341 176.094 0.017 0.000 1.077 182 V CA -0.444 61.883 62.300 0.046 0.000 0.910 182 V CB 1.783 33.612 31.823 0.010 0.000 1.008 182 V HN 0.857 nan 8.190 nan 0.000 0.424 183 L N 4.779 126.031 121.223 0.049 0.000 2.356 183 L HA 0.845 5.186 4.340 0.000 0.000 0.277 183 L C -1.458 175.406 176.870 -0.010 0.000 0.996 183 L CA -0.460 54.360 54.840 -0.034 0.000 0.822 183 L CB 1.869 43.890 42.059 -0.064 0.000 1.256 183 L HN 0.506 nan 8.230 nan 0.000 0.413 184 V N 4.319 124.149 119.914 -0.141 0.000 2.638 184 V HA 0.340 4.460 4.120 0.000 0.000 0.306 184 V C -1.283 174.711 176.094 -0.167 0.000 1.052 184 V CA -0.532 61.717 62.300 -0.086 0.000 0.885 184 V CB 1.859 33.642 31.823 -0.067 0.000 0.999 184 V HN 0.500 nan 8.190 nan 0.000 0.424 185 Y N 5.948 126.264 120.300 0.027 0.000 2.593 185 Y HA 0.352 4.902 4.550 0.000 0.000 0.331 185 Y C -1.658 174.237 175.900 -0.007 0.000 0.986 185 Y CA -2.277 55.830 58.100 0.011 0.000 1.262 185 Y CB 1.544 40.050 38.460 0.078 0.000 1.098 185 Y HN 0.504 nan 8.280 nan 0.000 0.506 186 P HA -0.257 nan 4.420 nan 0.000 0.217 186 P C 1.689 179.025 177.300 0.060 0.000 1.151 186 P CA 2.357 65.488 63.100 0.051 0.000 0.849 186 P CB 0.305 32.014 31.700 0.014 0.000 0.787 187 S N -0.441 115.309 115.700 0.084 0.000 2.351 187 S HA -0.192 4.278 4.470 0.000 0.000 0.220 187 S C 2.089 176.710 174.600 0.035 0.000 1.035 187 S CA 2.127 60.355 58.200 0.046 0.000 1.031 187 S CB -1.666 61.554 63.200 0.034 0.000 0.928 187 S HN 0.295 nan 8.310 nan 0.000 0.433 188 S N -0.020 115.711 115.700 0.052 0.000 2.503 188 S HA 0.469 4.939 4.470 0.000 0.000 0.217 188 S C 1.712 176.337 174.600 0.041 0.000 0.999 188 S CA 0.556 58.777 58.200 0.034 0.000 0.914 188 S CB -0.366 62.847 63.200 0.022 0.000 0.782 188 S HN 1.682 nan 8.310 nan 0.000 0.520 189 G N 1.178 110.015 108.800 0.062 0.000 2.159 189 G HA2 -0.116 3.845 3.960 0.000 0.000 0.256 189 G HA3 -0.116 3.845 3.960 0.000 0.000 0.256 189 G C 0.269 175.180 174.900 0.018 0.000 0.977 189 G CA -0.050 45.070 45.100 0.033 0.000 0.652 189 G HN 1.279 nan 8.290 nan 0.000 0.531 190 A N -0.171 122.684 122.820 0.058 0.000 2.498 190 A HA 0.640 4.960 4.320 0.000 0.000 0.239 190 A C 0.372 177.891 177.584 -0.109 0.000 1.068 190 A CA 0.552 52.571 52.037 -0.030 0.000 0.766 190 A CB 0.229 19.302 19.000 0.122 0.000 1.003 190 A HN 0.930 nan 8.150 nan 0.000 0.497 191 I N 1.704 122.073 120.570 -0.336 0.000 2.499 191 I HA 0.407 4.577 4.170 0.000 0.000 0.288 191 I C -1.376 174.476 176.117 -0.443 0.000 1.048 191 I CA -0.327 60.822 61.300 -0.251 0.000 1.062 191 I CB 1.808 39.736 38.000 -0.122 0.000 1.238 191 I HN 0.652 nan 8.210 nan 0.000 0.426 192 Y N 2.951 123.287 120.300 0.061 0.000 2.462 192 Y HA 0.649 5.199 4.550 0.000 0.000 0.346 192 Y C 0.224 176.158 175.900 0.057 0.000 0.976 192 Y CA -0.820 57.328 58.100 0.080 0.000 1.044 192 Y CB 2.412 40.935 38.460 0.104 0.000 1.230 192 Y HN 0.395 nan 8.280 nan 0.000 0.455 193 T N 3.587 118.270 114.554 0.216 0.000 2.933 193 T HA 0.803 5.153 4.350 0.000 0.000 0.305 193 T C -1.661 173.125 174.700 0.144 0.000 1.092 193 T CA -0.471 61.718 62.100 0.149 0.000 1.008 193 T CB 0.507 69.436 68.868 0.102 0.000 1.102 193 T HN 0.420 nan 8.240 nan 0.000 0.469 194 I N 2.385 123.034 120.570 0.132 0.000 2.769 194 I HA 0.944 5.114 4.170 0.000 0.000 0.298 194 I C -0.319 175.874 176.117 0.126 0.000 1.128 194 I CA -1.100 60.272 61.300 0.120 0.000 1.031 194 I CB 1.946 40.013 38.000 0.112 0.000 1.235 194 I HN 0.856 nan 8.210 nan 0.000 0.423 195 A N 2.543 125.427 122.820 0.107 0.000 2.574 195 A HA 0.969 5.290 4.320 0.000 0.000 0.297 195 A C -1.248 176.388 177.584 0.087 0.000 1.062 195 A CA -0.405 51.697 52.037 0.108 0.000 0.686 195 A CB 2.103 21.141 19.000 0.064 0.000 1.285 195 A HN 0.726 nan 8.150 nan 0.000 0.403 196 E N 0.416 120.675 120.200 0.098 0.000 2.396 196 E HA 0.484 4.834 4.350 0.000 0.000 0.280 196 E C -1.737 174.923 176.600 0.100 0.000 1.065 196 E CA -0.626 55.825 56.400 0.086 0.000 0.831 196 E CB 0.992 30.747 29.700 0.092 0.000 1.272 196 E HN 0.498 nan 8.360 nan 0.000 0.443 197 I N 2.347 122.965 120.570 0.080 0.000 2.441 197 I HA 0.376 4.546 4.170 0.000 0.000 0.287 197 I C -0.277 175.911 176.117 0.119 0.000 1.049 197 I CA -0.558 60.795 61.300 0.089 0.000 1.381 197 I CB 0.657 38.688 38.000 0.052 0.000 1.409 197 I HN 0.297 nan 8.210 nan 0.000 0.523 198 V N 5.429 125.453 119.914 0.183 0.000 2.612 198 V HA 0.208 4.328 4.120 0.000 0.000 0.301 198 V C -0.337 175.863 176.094 0.177 0.000 1.059 198 V CA -0.819 61.577 62.300 0.159 0.000 0.886 198 V CB 2.310 34.222 31.823 0.148 0.000 1.007 198 V HN 0.616 nan 8.190 nan 0.000 0.426 199 D N 3.721 124.170 120.400 0.081 0.000 2.441 199 D HA 0.225 4.865 4.640 0.000 0.000 0.221 199 D C 1.034 177.306 176.300 -0.046 0.000 1.156 199 D CA 0.085 54.108 54.000 0.039 0.000 0.896 199 D CB 1.849 42.641 40.800 -0.013 0.000 1.028 199 D HN 0.276 nan 8.370 nan 0.000 0.509 200 V N 4.575 124.454 119.914 -0.058 0.000 2.469 200 V HA -0.225 3.895 4.120 0.000 0.000 0.251 200 V C 2.548 178.430 176.094 -0.354 0.000 1.064 200 V CA 1.503 63.705 62.300 -0.163 0.000 1.066 200 V CB -0.349 31.364 31.823 -0.183 0.000 0.667 200 V HN 0.552 nan 8.190 nan 0.000 0.461 201 K N -0.545 119.533 120.400 -0.536 0.000 2.147 201 K HA -0.206 4.114 4.320 0.000 0.000 0.205 201 K C 2.104 178.274 176.600 -0.717 0.000 1.049 201 K CA 1.281 56.888 56.287 -1.132 0.000 0.936 201 K CB 0.019 32.005 32.500 -0.857 0.000 0.722 201 K HN 0.413 nan 8.250 nan 0.000 0.446 202 Q N -0.325 119.280 119.800 -0.326 0.000 2.398 202 Q HA 0.003 4.343 4.340 0.000 0.000 0.204 202 Q C 1.870 177.838 176.000 -0.054 0.000 0.932 202 Q CA 0.521 56.236 55.803 -0.146 0.000 0.916 202 Q CB 0.734 29.423 28.738 -0.081 0.000 1.024 202 Q HN 0.167 nan 8.270 nan 0.000 0.504 203 V N -0.155 119.726 119.914 -0.054 0.000 2.690 203 V HA 0.100 4.220 4.120 0.000 0.000 0.240 203 V C 1.131 177.278 176.094 0.088 0.000 1.078 203 V CA 0.638 62.955 62.300 0.029 0.000 1.102 203 V CB 0.235 32.078 31.823 0.033 0.000 0.800 203 V HN 0.093 nan 8.190 nan 0.000 0.479 204 L N 1.783 123.063 121.223 0.095 0.000 2.352 204 L HA 0.467 4.807 4.340 0.000 0.000 0.269 204 L C -2.350 174.776 176.870 0.426 0.000 1.034 204 L CA -1.870 53.094 54.840 0.206 0.000 0.806 204 L CB 1.091 43.256 42.059 0.175 0.000 1.244 204 L HN 0.068 nan 8.230 nan 0.000 0.447 205 P HA 0.142 nan 4.420 nan 0.000 0.276 205 P C -0.208 177.277 177.300 0.309 0.000 1.261 205 P CA -0.422 62.893 63.100 0.359 0.000 0.800 205 P CB 0.957 32.788 31.700 0.218 0.000 1.066 206 E N -0.166 119.983 120.200 -0.085 0.000 2.118 206 E HA -0.157 4.193 4.350 0.000 0.000 0.195 206 E C -0.158 176.321 176.600 -0.201 0.000 0.992 206 E CA 1.560 57.661 56.400 -0.498 0.000 0.804 206 E CB -0.104 29.285 29.700 -0.518 0.000 0.741 206 E HN 0.474 nan 8.360 nan 0.000 0.458 207 W N 0.290 121.606 121.300 0.027 0.000 2.632 207 W HA 0.406 5.067 4.660 0.000 0.000 0.328 207 W C -0.433 176.118 176.519 0.053 0.000 1.044 207 W CA -0.793 56.582 57.345 0.049 0.000 1.225 207 W CB 1.345 30.785 29.460 -0.034 0.000 1.396 207 W HN -0.261 nan 8.180 nan 0.000 0.499 208 V N -0.934 119.127 119.914 0.245 0.000 3.160 208 V HA 0.646 4.766 4.120 0.000 0.000 0.310 208 V C -1.229 174.914 176.094 0.081 0.000 1.181 208 V CA -1.051 61.327 62.300 0.131 0.000 1.047 208 V CB 2.210 34.064 31.823 0.053 0.000 1.068 208 V HN 0.329 nan 8.190 nan 0.000 0.441 209 D N 1.371 121.773 120.400 0.003 0.000 2.192 209 D HA 0.643 5.283 4.640 0.000 0.000 0.246 209 D C -0.306 175.854 176.300 -0.233 0.000 1.042 209 D CA 0.017 53.984 54.000 -0.056 0.000 0.847 209 D CB 1.944 42.722 40.800 -0.036 0.000 1.186 209 D HN 0.995 nan 8.370 nan 0.000 0.461 210 V N -0.236 119.527 119.914 -0.253 0.000 2.547 210 V HA 1.044 5.164 4.120 0.000 0.000 0.299 210 V C 0.313 176.224 176.094 -0.304 0.000 1.040 210 V CA -0.386 61.667 62.300 -0.413 0.000 0.913 210 V CB 1.360 32.937 31.823 -0.411 0.000 0.992 210 V HN 0.570 nan 8.190 nan 0.000 0.449 211 G N 2.850 111.205 108.800 -0.742 0.000 2.606 211 G HA2 0.645 4.605 3.960 0.000 0.000 0.300 211 G HA3 0.645 4.605 3.960 0.000 0.000 0.300 211 G C -1.914 172.558 174.900 -0.713 0.000 1.360 211 G CA -1.014 43.738 45.100 -0.580 0.000 0.783 211 G HN 0.874 nan 8.290 nan 0.000 0.484 212 L N 0.254 121.188 121.223 -0.481 0.000 2.354 212 L HA 0.818 5.158 4.340 0.000 0.000 0.269 212 L C -0.072 176.749 176.870 -0.082 0.000 1.005 212 L CA -0.906 53.703 54.840 -0.385 0.000 0.819 212 L CB 2.341 43.951 42.059 -0.747 0.000 1.311 212 L HN 0.592 nan 8.230 nan 0.000 0.423 213 S N 0.455 116.121 115.700 -0.057 0.000 2.546 213 S HA 0.900 5.370 4.470 0.000 0.000 0.274 213 S C -0.836 173.645 174.600 -0.198 0.000 1.121 213 S CA -0.317 57.816 58.200 -0.112 0.000 0.887 213 S CB 1.955 65.048 63.200 -0.177 0.000 1.094 213 S HN 0.826 nan 8.310 nan 0.000 0.474 214 G N 1.036 109.685 108.800 -0.252 0.000 2.660 214 G HA2 0.868 4.828 3.960 0.000 0.000 0.294 214 G HA3 0.868 4.828 3.960 0.000 0.000 0.294 214 G C -1.311 173.359 174.900 -0.383 0.000 1.369 214 G CA -0.228 44.625 45.100 -0.412 0.000 0.912 214 G HN 1.240 nan 8.290 nan 0.000 0.479 215 A N 0.131 122.665 122.820 -0.476 0.000 2.566 215 A HA 0.884 5.204 4.320 0.000 0.000 0.297 215 A C -0.078 177.479 177.584 -0.044 0.000 1.059 215 A CA -0.036 51.876 52.037 -0.209 0.000 0.691 215 A CB 1.307 20.230 19.000 -0.128 0.000 1.282 215 A HN 1.662 nan 8.150 nan 0.000 0.401 216 T N -0.305 114.304 114.554 0.091 0.000 2.948 216 T HA 0.748 5.098 4.350 0.000 0.000 0.285 216 T C 0.861 175.709 174.700 0.248 0.000 1.019 216 T CA -0.045 62.187 62.100 0.219 0.000 1.013 216 T CB 1.240 70.258 68.868 0.249 0.000 1.117 216 T HN 1.730 nan 8.240 nan 0.000 0.533 217 G N -0.666 108.260 108.800 0.210 0.000 2.732 217 G HA2 0.405 4.365 3.960 0.000 0.000 0.244 217 G HA3 0.405 4.365 3.960 0.000 0.000 0.244 217 G C 0.952 176.000 174.900 0.246 0.000 1.226 217 G CA -0.328 44.843 45.100 0.118 0.000 0.860 217 G HN 1.152 nan 8.290 nan 0.000 0.583 218 A N -0.411 122.331 122.820 -0.129 0.000 2.275 218 A HA 0.329 4.649 4.320 0.000 0.000 0.212 218 A C 1.055 178.668 177.584 0.049 0.000 1.201 218 A CA 0.916 52.792 52.037 -0.268 0.000 0.843 218 A CB -0.210 18.213 19.000 -0.961 0.000 0.873 218 A HN 0.782 nan 8.150 nan 0.000 0.492 219 Q N -1.269 118.464 119.800 -0.112 0.000 2.423 219 Q HA 0.609 4.949 4.340 0.000 0.000 0.278 219 Q C -0.698 174.657 176.000 -1.074 0.000 1.097 219 Q CA -1.111 54.367 55.803 -0.542 0.000 0.809 219 Q CB 1.256 29.758 28.738 -0.394 0.000 1.391 219 Q HN 0.175 nan 8.270 nan 0.000 0.428 220 R N 1.226 120.644 120.500 -1.803 0.000 2.478 220 R HA -0.151 4.189 4.340 0.000 0.000 0.281 220 R C -0.474 175.261 176.300 -0.942 0.000 0.939 220 R CA 1.508 56.534 56.100 -1.790 0.000 1.120 220 R CB -0.089 29.605 30.300 -1.010 0.000 0.885 220 R HN 0.826 nan 8.270 nan 0.000 0.415 221 D N 0.166 120.088 120.400 -0.797 0.000 3.067 221 D HA -0.221 4.419 4.640 0.000 0.000 0.216 221 D C -0.360 175.674 176.300 -0.444 0.000 1.162 221 D CA 1.726 55.266 54.000 -0.767 0.000 0.960 221 D CB -0.847 39.356 40.800 -0.995 0.000 1.129 221 D HN 0.679 nan 8.370 nan 0.000 0.408 222 A N -0.096 122.580 122.820 -0.240 0.000 3.118 222 A HA 0.591 4.911 4.320 0.000 0.000 0.256 222 A C 0.721 178.352 177.584 0.078 0.000 1.667 222 A CA 0.772 52.760 52.037 -0.082 0.000 1.338 222 A CB -0.083 18.831 19.000 -0.144 0.000 1.127 222 A HN 0.389 nan 8.150 nan 0.000 0.634 223 A N 1.011 123.926 122.820 0.159 0.000 2.530 223 A HA 0.949 5.270 4.320 0.000 0.000 0.288 223 A C -0.510 177.244 177.584 0.285 0.000 1.172 223 A CA -0.331 51.865 52.037 0.266 0.000 0.733 223 A CB 1.257 20.450 19.000 0.322 0.000 1.320 223 A HN 0.806 nan 8.150 nan 0.000 0.419 224 E N -1.258 119.063 120.200 0.201 0.000 2.422 224 E HA 0.527 4.877 4.350 0.000 0.000 0.280 224 E C -0.829 175.709 176.600 -0.103 0.000 1.091 224 E CA -0.593 55.836 56.400 0.049 0.000 0.849 224 E CB 0.820 30.516 29.700 -0.006 0.000 1.353 224 E HN 0.799 nan 8.360 nan 0.000 0.449 225 T N -1.526 112.925 114.554 -0.172 0.000 2.902 225 T HA 0.516 4.866 4.350 0.000 0.000 0.280 225 T C -0.444 173.970 174.700 -0.476 0.000 0.992 225 T CA -0.516 61.481 62.100 -0.172 0.000 1.015 225 T CB 0.625 69.473 68.868 -0.033 0.000 1.044 225 T HN 0.594 nan 8.240 nan 0.000 0.520 226 H N -0.101 119.009 119.070 0.067 0.000 2.490 226 H HA 0.353 4.909 4.556 0.000 0.000 0.230 226 H C -1.183 174.135 175.328 -0.017 0.000 1.417 226 H CA -0.767 55.310 56.048 0.048 0.000 1.449 226 H CB 0.203 29.962 29.762 -0.004 0.000 1.649 226 H HN 0.556 nan 8.280 nan 0.000 0.519 227 D N 1.624 122.050 120.400 0.044 0.000 2.177 227 D HA 0.308 4.948 4.640 0.000 0.000 0.247 227 D C -0.019 176.137 176.300 -0.240 0.000 1.063 227 D CA -0.432 53.480 54.000 -0.147 0.000 0.867 227 D CB 2.748 43.408 40.800 -0.232 0.000 1.168 227 D HN 0.119 nan 8.370 nan 0.000 0.445 228 V N 2.776 122.512 119.914 -0.297 0.000 2.495 228 V HA 0.154 4.275 4.120 0.000 0.000 0.298 228 V C -0.156 175.918 176.094 -0.033 0.000 1.031 228 V CA -0.572 61.670 62.300 -0.097 0.000 0.871 228 V CB 1.362 33.152 31.823 -0.056 0.000 0.988 228 V HN 0.522 nan 8.190 nan 0.000 0.432 229 Y N 1.747 122.308 120.300 0.436 0.000 2.524 229 Y HA 0.287 4.837 4.550 0.000 0.000 0.270 229 Y C 1.247 177.325 175.900 0.296 0.000 1.094 229 Y CA 0.331 58.652 58.100 0.368 0.000 1.276 229 Y CB 0.630 39.218 38.460 0.212 0.000 1.130 229 Y HN 0.721 nan 8.280 nan 0.000 0.536 230 S N -2.134 113.866 115.700 0.500 0.000 2.565 230 S HA 0.543 5.013 4.470 0.000 0.000 0.269 230 S C -2.007 172.974 174.600 0.636 0.000 1.153 230 S CA -0.756 57.624 58.200 0.300 0.000 0.835 230 S CB 2.253 65.594 63.200 0.234 0.000 1.122 230 S HN 0.196 nan 8.310 nan 0.000 0.462 231 W N 1.989 123.520 121.300 0.385 0.000 3.827 231 W HA 0.627 5.287 4.660 0.000 0.000 0.307 231 W C -1.478 175.344 176.519 0.505 0.000 1.204 231 W CA -0.168 57.509 57.345 0.553 0.000 1.250 231 W CB 1.257 31.164 29.460 0.746 0.000 1.281 231 W HN 1.300 nan 8.180 nan 0.000 0.494 232 S N 4.528 120.403 115.700 0.292 0.000 2.599 232 S HA 0.911 5.381 4.470 0.000 0.000 0.287 232 S C -1.545 172.765 174.600 -0.483 0.000 1.105 232 S CA -0.656 57.419 58.200 -0.208 0.000 0.899 232 S CB 2.877 66.009 63.200 -0.113 0.000 1.100 232 S HN 0.720 nan 8.310 nan 0.000 0.482 233 F N 0.913 120.134 119.950 -1.215 0.000 2.654 233 F HA 0.633 5.160 4.527 0.000 0.000 0.308 233 F C -1.938 173.424 175.800 -0.729 0.000 1.108 233 F CA -0.382 57.019 58.000 -0.998 0.000 0.957 233 F CB 1.882 40.001 39.000 -1.468 0.000 1.309 233 F HN 0.961 nan 8.300 nan 0.000 0.446 234 Q N 4.053 123.090 119.800 -1.272 0.000 2.352 234 Q HA 0.808 5.148 4.340 0.000 0.000 0.270 234 Q C -2.292 173.222 176.000 -0.809 0.000 1.006 234 Q CA -1.163 54.177 55.803 -0.772 0.000 0.880 234 Q CB 1.973 30.458 28.738 -0.420 0.000 1.392 234 Q HN 0.974 nan 8.270 nan 0.000 0.401 235 A N 1.360 123.941 122.820 -0.398 0.000 2.454 235 A HA 0.872 5.192 4.320 0.000 0.000 0.302 235 A C -1.127 176.439 177.584 -0.031 0.000 1.079 235 A CA -0.605 51.357 52.037 -0.125 0.000 0.731 235 A CB 2.418 21.468 19.000 0.084 0.000 1.299 235 A HN 0.654 nan 8.150 nan 0.000 0.413 236 S N 1.518 117.227 115.700 0.015 0.000 2.779 236 S HA 0.525 4.995 4.470 0.000 0.000 0.293 236 S C -1.353 173.259 174.600 0.020 0.000 1.150 236 S CA -0.421 57.782 58.200 0.006 0.000 1.057 236 S CB 0.347 63.537 63.200 -0.016 0.000 1.021 236 S HN 0.716 nan 8.310 nan 0.000 0.485 237 L N 7.385 128.608 121.223 -0.000 0.000 2.272 237 L HA 0.520 4.860 4.340 0.000 0.000 0.284 237 L C -2.181 174.673 176.870 -0.026 0.000 1.045 237 L CA -2.213 52.606 54.840 -0.035 0.000 0.842 237 L CB 1.689 43.663 42.059 -0.142 0.000 1.224 237 L HN 0.506 nan 8.230 nan 0.000 0.430 238 P HA 0.099 nan 4.420 nan 0.000 0.270 238 P C -0.378 176.918 177.300 -0.006 0.000 1.242 238 P CA -0.080 63.018 63.100 -0.004 0.000 0.768 238 P CB 0.824 32.524 31.700 0.001 0.000 0.820 239 E N 0.000 120.201 120.200 0.002 0.000 2.725 239 E HA 0.000 4.350 4.350 0.000 0.000 0.291 239 E CA 0.000 56.406 56.400 0.010 0.000 0.976 239 E CB 0.000 29.716 29.700 0.026 0.000 0.812 239 E HN 0.000 nan 8.360 nan 0.000 0.440