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 3dv0_1_G DATA FIRST_RESID 4 DATA SEQUENCE TFQFPFAEQL EKVAEQFPTF QILNEEGEVV NEEAMPELSD EQLKELMRRM DATA SEQUENCE VYTRILDQRS ISLNRQGRLG FYAPTAGQEA SQIASHFALE KEDFILPGYR DATA SEQUENCE DVPQIIWHGL PLYQAFLFSR GHFHGNQIPE GVNVLPPQII IGAQYIQAAG DATA SEQUENCE VALGLKMRGK KAVAITYTGD GGTSQGDFYE GINFAGAFKA PAIFVVQNNR DATA SEQUENCE FAISTPVEKQ TVAKTLAQKA VAAGIPGIQV DGMDPLAVYA AVKAARERAI DATA SEQUENCE NGEGPTLIET LCFRYGPHTX XXXDPTXXXX XXXXNEWAKK DPLVRFRKFL DATA SEQUENCE EAKGLWSEEE ENNVIEQAKE EIKEAIKKAD ETPKQKVTDL ISIMFEELPF DATA SEQUENCE NLKEQYEIYK EKES 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.765 174.700 0.108 0.000 1.109 4 T CA 0.000 62.153 62.100 0.088 0.000 1.349 4 T CB 0.000 68.917 68.868 0.082 0.000 0.612 5 F N 4.249 124.178 119.950 -0.035 0.000 2.444 5 F HA 0.415 4.942 4.527 -0.001 0.000 0.360 5 F C 0.544 176.274 175.800 -0.116 0.000 1.106 5 F CA -0.421 57.518 58.000 -0.102 0.000 1.170 5 F CB 0.493 39.392 39.000 -0.169 0.000 1.113 5 F HN 0.309 nan 8.300 nan 0.000 0.521 6 Q N 5.317 124.713 119.800 -0.673 0.000 2.306 6 Q HA 0.245 4.585 4.340 -0.001 0.000 0.241 6 Q C -0.903 174.466 176.000 -1.050 0.000 0.948 6 Q CA -0.349 55.127 55.803 -0.546 0.000 0.886 6 Q CB 1.200 29.782 28.738 -0.260 0.000 1.227 6 Q HN 0.543 nan 8.270 nan 0.000 0.457 7 F N 1.887 121.319 119.950 -0.863 0.000 2.377 7 F HA 0.246 4.773 4.527 -0.001 0.000 0.328 7 F C -1.350 173.929 175.800 -0.868 0.000 1.094 7 F CA -2.349 55.040 58.000 -1.018 0.000 1.093 7 F CB 0.443 38.567 39.000 -1.460 0.000 1.214 7 F HN 0.343 nan 8.300 nan 0.000 0.518 8 P HA 0.023 nan 4.420 nan 0.000 0.232 8 P C 0.580 177.828 177.300 -0.087 0.000 1.738 8 P CA 0.341 63.326 63.100 -0.191 0.000 0.948 8 P CB -0.559 31.084 31.700 -0.095 0.000 1.943 9 F N 1.483 121.459 119.950 0.043 0.000 2.113 9 F HA -0.104 4.423 4.527 -0.001 0.000 0.297 9 F C 2.665 178.472 175.800 0.012 0.000 1.103 9 F CA 1.348 59.361 58.000 0.022 0.000 1.248 9 F CB -1.672 37.328 39.000 0.000 0.000 0.999 9 F HN 0.156 nan 8.300 nan 0.000 0.475 10 A N -0.495 122.445 122.820 0.200 0.000 1.978 10 A HA -0.253 4.066 4.320 -0.001 0.000 0.220 10 A C 2.240 179.875 177.584 0.084 0.000 1.170 10 A CA 1.994 54.098 52.037 0.112 0.000 0.636 10 A CB -0.866 18.179 19.000 0.075 0.000 0.810 10 A HN 0.487 nan 8.150 nan 0.000 0.448 11 E N -0.712 119.532 120.200 0.073 0.000 2.046 11 E HA -0.220 4.130 4.350 -0.001 0.000 0.190 11 E C 2.212 178.855 176.600 0.072 0.000 0.982 11 E CA 0.997 57.430 56.400 0.056 0.000 0.800 11 E CB -0.233 29.486 29.700 0.033 0.000 0.756 11 E HN 0.749 nan 8.360 nan 0.000 0.449 12 Q N 0.457 120.315 119.800 0.096 0.000 1.956 12 Q HA -0.230 4.110 4.340 -0.001 0.000 0.208 12 Q C 2.396 178.457 176.000 0.101 0.000 0.998 12 Q CA 2.494 58.363 55.803 0.109 0.000 0.855 12 Q CB -0.325 28.510 28.738 0.162 0.000 0.928 12 Q HN 0.381 nan 8.270 nan 0.000 0.418 13 L N -0.549 120.736 121.223 0.103 0.000 2.450 13 L HA -0.022 4.317 4.340 -0.001 0.000 0.224 13 L C 1.905 178.817 176.870 0.071 0.000 1.149 13 L CA 1.910 56.795 54.840 0.076 0.000 0.816 13 L CB -0.697 41.394 42.059 0.053 0.000 0.932 13 L HN 0.281 nan 8.230 nan 0.000 0.449 14 E N 0.041 120.284 120.200 0.071 0.000 2.075 14 E HA -0.099 4.251 4.350 -0.001 0.000 0.190 14 E C 1.784 178.425 176.600 0.068 0.000 0.969 14 E CA 0.165 56.603 56.400 0.062 0.000 0.815 14 E CB 0.183 29.915 29.700 0.053 0.000 0.776 14 E HN 0.324 nan 8.360 nan 0.000 0.457 15 K N 0.697 121.137 120.400 0.067 0.000 2.148 15 K HA -0.066 4.253 4.320 -0.001 0.000 0.204 15 K C 2.120 178.768 176.600 0.081 0.000 1.050 15 K CA 0.657 56.982 56.287 0.062 0.000 0.942 15 K CB -0.581 31.950 32.500 0.052 0.000 0.724 15 K HN 0.149 nan 8.250 nan 0.000 0.446 16 V N 1.381 121.358 119.914 0.105 0.000 2.358 16 V HA -0.141 3.978 4.120 -0.001 0.000 0.246 16 V C 2.106 178.345 176.094 0.241 0.000 1.047 16 V CA 2.049 64.442 62.300 0.155 0.000 1.035 16 V CB -0.417 31.495 31.823 0.148 0.000 0.658 16 V HN 0.276 nan 8.190 nan 0.000 0.452 17 A N -0.727 122.206 122.820 0.188 0.000 2.067 17 A HA -0.209 4.110 4.320 -0.001 0.000 0.219 17 A C 2.173 179.888 177.584 0.219 0.000 1.158 17 A CA 1.624 53.792 52.037 0.218 0.000 0.661 17 A CB -0.608 18.460 19.000 0.113 0.000 0.801 17 A HN 0.749 nan 8.150 nan 0.000 0.452 18 E N -0.484 119.798 120.200 0.137 0.000 2.338 18 E HA -0.179 4.171 4.350 -0.001 0.000 0.197 18 E C 1.402 178.028 176.600 0.043 0.000 1.007 18 E CA 0.711 57.161 56.400 0.083 0.000 0.849 18 E CB -0.013 29.719 29.700 0.053 0.000 0.774 18 E HN 0.529 nan 8.360 nan 0.000 0.506 19 Q N -0.674 119.139 119.800 0.021 0.000 2.451 19 Q HA -0.012 4.328 4.340 -0.001 0.000 0.206 19 Q C -0.327 175.360 176.000 -0.522 0.000 0.947 19 Q CA 0.556 56.211 55.803 -0.247 0.000 0.937 19 Q CB 0.302 28.822 28.738 -0.363 0.000 1.025 19 Q HN 0.237 nan 8.270 nan 0.000 0.511 20 F N 2.050 122.023 119.950 0.037 0.000 2.449 20 F HA 0.314 4.840 4.527 -0.001 0.000 0.329 20 F C -1.978 173.853 175.800 0.052 0.000 1.245 20 F CA -2.329 55.697 58.000 0.044 0.000 1.193 20 F CB 1.050 40.076 39.000 0.043 0.000 1.425 20 F HN -0.143 nan 8.300 nan 0.000 0.544 21 P HA 0.157 nan 4.420 nan 0.000 0.284 21 P C -0.259 177.132 177.300 0.153 0.000 1.253 21 P CA -0.325 62.849 63.100 0.123 0.000 0.800 21 P CB 1.265 33.014 31.700 0.081 0.000 0.961 22 T N 3.602 118.236 114.554 0.132 0.000 2.758 22 T HA 0.014 4.363 4.350 -0.001 0.000 0.281 22 T C 0.129 174.929 174.700 0.166 0.000 0.963 22 T CA 0.354 62.537 62.100 0.140 0.000 1.201 22 T CB -0.813 68.106 68.868 0.085 0.000 0.906 22 T HN 0.235 nan 8.240 nan 0.000 0.528 23 F N 4.299 124.280 119.950 0.051 0.000 2.472 23 F HA 0.358 4.884 4.527 -0.001 0.000 0.364 23 F C 0.309 176.131 175.800 0.036 0.000 1.090 23 F CA -0.632 57.392 58.000 0.041 0.000 1.188 23 F CB 0.499 39.526 39.000 0.044 0.000 1.105 23 F HN 0.526 nan 8.300 nan 0.000 0.536 24 Q N 6.130 125.594 119.800 -0.560 0.000 2.359 24 Q HA 0.456 4.796 4.340 -0.001 0.000 0.274 24 Q C -0.897 174.769 176.000 -0.557 0.000 1.074 24 Q CA -0.585 54.943 55.803 -0.458 0.000 0.810 24 Q CB 1.870 30.494 28.738 -0.189 0.000 1.342 24 Q HN 0.876 nan 8.270 nan 0.000 0.427 25 I N 2.242 122.562 120.570 -0.417 0.000 4.124 25 I HA 0.210 4.380 4.170 -0.001 0.000 0.311 25 I C -0.145 175.866 176.117 -0.176 0.000 1.259 25 I CA 0.092 61.215 61.300 -0.295 0.000 1.315 25 I CB 0.874 38.723 38.000 -0.251 0.000 1.223 25 I HN 0.414 nan 8.210 nan 0.000 0.441 26 L N 1.669 122.795 121.223 -0.160 0.000 2.365 26 L HA 0.366 4.706 4.340 -0.001 0.000 0.273 26 L C -0.909 175.924 176.870 -0.062 0.000 1.000 26 L CA -0.746 54.028 54.840 -0.110 0.000 0.819 26 L CB 1.838 43.810 42.059 -0.146 0.000 1.284 26 L HN 0.202 nan 8.230 nan 0.000 0.418 27 N N 0.008 118.693 118.700 -0.026 0.000 2.530 27 N HA 0.228 4.967 4.740 -0.001 0.000 0.283 27 N C 0.411 175.927 175.510 0.011 0.000 1.238 27 N CA -0.827 52.217 53.050 -0.010 0.000 0.971 27 N CB 0.600 39.084 38.487 -0.005 0.000 1.195 27 N HN 0.501 nan 8.380 nan 0.000 0.583 28 E N -0.506 119.704 120.200 0.016 0.000 2.086 28 E HA -0.254 4.095 4.350 -0.001 0.000 0.200 28 E C 0.796 177.417 176.600 0.035 0.000 1.012 28 E CA 1.694 58.111 56.400 0.029 0.000 0.812 28 E CB -0.187 29.529 29.700 0.025 0.000 0.743 28 E HN 0.609 nan 8.360 nan 0.000 0.453 29 E N -0.783 119.435 120.200 0.030 0.000 2.409 29 E HA -0.016 4.334 4.350 -0.001 0.000 0.198 29 E C 1.038 177.666 176.600 0.046 0.000 1.024 29 E CA 0.792 57.213 56.400 0.033 0.000 0.861 29 E CB 0.126 29.841 29.700 0.026 0.000 0.788 29 E HN 0.439 nan 8.360 nan 0.000 0.521 30 G N 0.627 109.460 108.800 0.055 0.000 2.131 30 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.223 30 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.223 30 G C -0.234 174.743 174.900 0.129 0.000 0.990 30 G CA -0.018 45.137 45.100 0.091 0.000 0.671 30 G HN 0.299 nan 8.290 nan 0.000 0.521 31 E N -0.455 119.793 120.200 0.080 0.000 2.277 31 E HA 0.517 4.867 4.350 -0.001 0.000 0.274 31 E C 0.239 176.883 176.600 0.073 0.000 1.022 31 E CA -0.846 55.604 56.400 0.083 0.000 0.853 31 E CB 2.124 31.850 29.700 0.043 0.000 1.086 31 E HN 0.085 nan 8.360 nan 0.000 0.397 32 V N 3.124 123.096 119.914 0.097 0.000 2.427 32 V HA 0.007 4.126 4.120 -0.001 0.000 0.268 32 V C 0.894 177.000 176.094 0.020 0.000 1.046 32 V CA -0.057 62.280 62.300 0.061 0.000 0.970 32 V CB 0.829 32.722 31.823 0.118 0.000 1.001 32 V HN 0.648 nan 8.190 nan 0.000 0.476 33 V N 0.935 120.837 119.914 -0.019 0.000 3.528 33 V HA 0.458 4.577 4.120 -0.001 0.000 0.294 33 V C 0.649 176.722 176.094 -0.034 0.000 1.404 33 V CA 0.164 62.450 62.300 -0.024 0.000 1.065 33 V CB 0.013 31.815 31.823 -0.035 0.000 0.904 33 V HN 0.771 nan 8.190 nan 0.000 0.435 34 N N 1.050 119.725 118.700 -0.042 0.000 2.716 34 N HA 0.231 4.971 4.740 -0.001 0.000 0.245 34 N C 0.651 176.167 175.510 0.010 0.000 1.495 34 N CA 0.049 53.081 53.050 -0.029 0.000 0.759 34 N CB 1.200 39.626 38.487 -0.101 0.000 1.261 34 N HN 0.461 nan 8.380 nan 0.000 0.515 35 E N 0.427 120.644 120.200 0.028 0.000 2.070 35 E HA -0.258 4.092 4.350 -0.001 0.000 0.197 35 E C 1.308 177.945 176.600 0.061 0.000 1.004 35 E CA 1.635 58.063 56.400 0.047 0.000 0.805 35 E CB 0.173 29.898 29.700 0.043 0.000 0.744 35 E HN 0.682 nan 8.360 nan 0.000 0.451 36 E N 0.584 120.822 120.200 0.063 0.000 2.333 36 E HA -0.145 4.204 4.350 -0.001 0.000 0.198 36 E C 1.661 178.323 176.600 0.104 0.000 1.007 36 E CA 1.093 57.537 56.400 0.074 0.000 0.845 36 E CB -0.002 29.739 29.700 0.067 0.000 0.766 36 E HN 0.215 nan 8.360 nan 0.000 0.507 37 A N 1.005 123.903 122.820 0.130 0.000 2.252 37 A HA 0.220 4.540 4.320 -0.001 0.000 0.213 37 A C 1.284 178.980 177.584 0.186 0.000 1.188 37 A CA -0.359 51.806 52.037 0.213 0.000 0.863 37 A CB -0.138 19.079 19.000 0.362 0.000 0.893 37 A HN 0.346 nan 8.150 nan 0.000 0.495 38 M N 2.978 122.646 119.600 0.115 0.000 2.327 38 M HA 0.105 4.584 4.480 -0.001 0.000 0.353 38 M C -2.067 174.309 176.300 0.127 0.000 1.539 38 M CA -1.178 54.182 55.300 0.100 0.000 1.039 38 M CB 0.475 33.128 32.600 0.088 0.000 1.967 38 M HN 0.094 nan 8.290 nan 0.000 0.459 39 P HA 0.038 nan 4.420 nan 0.000 0.274 39 P C -1.322 176.050 177.300 0.120 0.000 1.231 39 P CA -0.104 63.103 63.100 0.178 0.000 0.790 39 P CB 0.463 32.336 31.700 0.287 0.000 0.951 40 E N 2.552 122.826 120.200 0.124 0.000 2.003 40 E HA 0.262 4.611 4.350 -0.001 0.000 0.279 40 E C -1.073 175.571 176.600 0.074 0.000 1.132 40 E CA -0.302 56.153 56.400 0.092 0.000 0.888 40 E CB -0.291 29.460 29.700 0.085 0.000 1.056 40 E HN 0.383 nan 8.360 nan 0.000 0.399 41 L N 3.829 125.082 121.223 0.050 0.000 2.385 41 L HA 0.282 4.622 4.340 -0.001 0.000 0.273 41 L C 0.256 177.164 176.870 0.064 0.000 0.990 41 L CA -0.787 54.074 54.840 0.035 0.000 0.821 41 L CB 2.058 44.100 42.059 -0.028 0.000 1.279 41 L HN 0.549 nan 8.230 nan 0.000 0.412 42 S N 0.247 115.989 115.700 0.070 0.000 2.596 42 S HA 0.089 4.559 4.470 -0.001 0.000 0.260 42 S C 0.576 175.222 174.600 0.076 0.000 1.336 42 S CA -0.549 57.691 58.200 0.067 0.000 0.993 42 S CB 0.833 64.071 63.200 0.063 0.000 0.923 42 S HN 0.622 nan 8.310 nan 0.000 0.567 43 D N 0.565 121.002 120.400 0.063 0.000 2.144 43 D HA -0.089 4.551 4.640 -0.001 0.000 0.199 43 D C 1.737 178.089 176.300 0.088 0.000 0.984 43 D CA 1.397 55.436 54.000 0.064 0.000 0.834 43 D CB -0.344 40.483 40.800 0.044 0.000 0.955 43 D HN 0.754 nan 8.370 nan 0.000 0.465 44 E N 1.155 121.407 120.200 0.087 0.000 2.106 44 E HA -0.150 4.200 4.350 -0.001 0.000 0.192 44 E C 2.033 178.715 176.600 0.137 0.000 0.984 44 E CA 1.084 57.546 56.400 0.103 0.000 0.806 44 E CB -0.057 29.695 29.700 0.087 0.000 0.750 44 E HN 0.307 nan 8.360 nan 0.000 0.458 45 Q N -0.301 119.592 119.800 0.156 0.000 2.050 45 Q HA -0.112 4.228 4.340 -0.001 0.000 0.202 45 Q C 2.379 178.479 176.000 0.167 0.000 0.980 45 Q CA 1.455 57.411 55.803 0.256 0.000 0.840 45 Q CB -0.172 28.723 28.738 0.262 0.000 0.898 45 Q HN 0.324 nan 8.270 nan 0.000 0.424 46 L N 0.600 121.899 121.223 0.126 0.000 2.083 46 L HA -0.218 4.122 4.340 -0.001 0.000 0.209 46 L C 2.216 179.159 176.870 0.121 0.000 1.083 46 L CA 1.288 56.205 54.840 0.128 0.000 0.752 46 L CB -0.289 41.856 42.059 0.144 0.000 0.899 46 L HN 0.138 nan 8.230 nan 0.000 0.433 47 K N -0.438 120.043 120.400 0.135 0.000 2.103 47 K HA -0.181 4.139 4.320 -0.001 0.000 0.204 47 K C 2.061 178.745 176.600 0.141 0.000 1.052 47 K CA 0.971 57.384 56.287 0.211 0.000 0.945 47 K CB -0.030 32.621 32.500 0.252 0.000 0.722 47 K HN 0.046 nan 8.250 nan 0.000 0.443 48 E N 1.427 121.666 120.200 0.065 0.000 2.106 48 E HA -0.163 4.186 4.350 -0.001 0.000 0.192 48 E C 1.751 178.179 176.600 -0.286 0.000 0.984 48 E CA 0.764 57.158 56.400 -0.010 0.000 0.806 48 E CB -0.146 29.631 29.700 0.129 0.000 0.750 48 E HN 0.110 nan 8.360 nan 0.000 0.458 49 L N -0.227 120.685 121.223 -0.519 0.000 2.093 49 L HA -0.031 4.308 4.340 -0.001 0.000 0.208 49 L C 2.241 178.800 176.870 -0.518 0.000 1.085 49 L CA 1.838 56.173 54.840 -0.841 0.000 0.755 49 L CB -0.593 40.922 42.059 -0.907 0.000 0.904 49 L HN 0.278 nan 8.230 nan 0.000 0.435 50 M N -0.603 118.829 119.600 -0.280 0.000 2.099 50 M HA -0.136 4.344 4.480 -0.001 0.000 0.262 50 M C 2.383 178.578 176.300 -0.176 0.000 1.067 50 M CA 1.650 56.762 55.300 -0.314 0.000 1.124 50 M CB -0.384 31.845 32.600 -0.618 0.000 1.353 50 M HN 0.119 nan 8.290 nan 0.000 0.410 51 R N -0.659 119.855 120.500 0.023 0.000 2.096 51 R HA -0.163 4.176 4.340 -0.001 0.000 0.240 51 R C 2.316 178.667 176.300 0.085 0.000 1.139 51 R CA 2.038 58.254 56.100 0.194 0.000 0.952 51 R CB -0.443 29.976 30.300 0.197 0.000 0.854 51 R HN 0.441 nan 8.270 nan 0.000 0.436 52 R N -0.005 120.377 120.500 -0.197 0.000 2.081 52 R HA -0.059 4.281 4.340 -0.001 0.000 0.235 52 R C 2.387 178.628 176.300 -0.098 0.000 1.131 52 R CA 1.490 57.338 56.100 -0.421 0.000 0.960 52 R CB -0.204 29.431 30.300 -1.109 0.000 0.856 52 R HN 0.252 nan 8.270 nan 0.000 0.436 53 M N 0.079 119.582 119.600 -0.162 0.000 2.099 53 M HA -0.146 4.334 4.480 -0.001 0.000 0.262 53 M C 2.338 178.686 176.300 0.079 0.000 1.067 53 M CA 1.441 56.699 55.300 -0.070 0.000 1.124 53 M CB -0.260 32.221 32.600 -0.197 0.000 1.353 53 M HN -0.018 nan 8.290 nan 0.000 0.410 54 V N -0.537 119.433 119.914 0.093 0.000 2.392 54 V HA -0.293 3.826 4.120 -0.001 0.000 0.249 54 V C 2.142 178.377 176.094 0.235 0.000 1.059 54 V CA 1.872 64.272 62.300 0.167 0.000 1.051 54 V CB -0.946 31.015 31.823 0.230 0.000 0.658 54 V HN 0.393 nan 8.190 nan 0.000 0.455 55 Y N 1.424 121.831 120.300 0.179 0.000 2.163 55 Y HA -0.233 4.317 4.550 -0.000 0.000 0.288 55 Y C 2.708 178.747 175.900 0.231 0.000 1.136 55 Y CA 2.203 60.448 58.100 0.240 0.000 1.147 55 Y CB -0.578 38.120 38.460 0.397 0.000 0.987 55 Y HN 0.217 nan 8.280 nan 0.000 0.509 56 T N 0.322 115.200 114.554 0.539 0.000 2.833 56 T HA -0.186 4.163 4.350 -0.001 0.000 0.269 56 T C 1.848 176.685 174.700 0.227 0.000 1.054 56 T CA 1.489 63.824 62.100 0.392 0.000 1.135 56 T CB -0.239 68.840 68.868 0.352 0.000 0.869 56 T HN 0.129 nan 8.240 nan 0.000 0.466 57 R N 1.461 122.070 120.500 0.182 0.000 2.073 57 R HA 0.017 4.356 4.340 -0.001 0.000 0.234 57 R C 2.084 178.448 176.300 0.106 0.000 1.134 57 R CA 1.353 57.535 56.100 0.136 0.000 0.952 57 R CB -0.953 29.421 30.300 0.123 0.000 0.850 57 R HN 0.268 nan 8.270 nan 0.000 0.433 58 I N 0.813 121.427 120.570 0.074 0.000 2.252 58 I HA -0.192 3.978 4.170 -0.001 0.000 0.245 58 I C 2.179 178.299 176.117 0.006 0.000 1.102 58 I CA 0.817 62.122 61.300 0.009 0.000 1.385 58 I CB -1.257 36.700 38.000 -0.072 0.000 1.064 58 I HN 0.231 nan 8.210 nan 0.000 0.414 59 L N 1.395 122.639 121.223 0.035 0.000 2.043 59 L HA -0.276 4.064 4.340 -0.001 0.000 0.212 59 L C 2.122 179.040 176.870 0.081 0.000 1.075 59 L CA 2.205 57.090 54.840 0.076 0.000 0.752 59 L CB -0.828 41.331 42.059 0.166 0.000 0.891 59 L HN 0.232 nan 8.230 nan 0.000 0.432 60 D N -1.470 119.011 120.400 0.135 0.000 2.084 60 D HA -0.227 4.413 4.640 -0.001 0.000 0.194 60 D C 2.112 178.459 176.300 0.078 0.000 0.990 60 D CA 1.625 55.739 54.000 0.191 0.000 0.826 60 D CB -0.092 40.825 40.800 0.195 0.000 0.971 60 D HN 0.542 nan 8.370 nan 0.000 0.453 61 Q N -0.535 119.298 119.800 0.055 0.000 2.077 61 Q HA -0.179 4.160 4.340 -0.001 0.000 0.206 61 Q C 2.320 178.296 176.000 -0.039 0.000 0.989 61 Q CA 1.147 56.960 55.803 0.018 0.000 0.853 61 Q CB -0.130 28.619 28.738 0.020 0.000 0.907 61 Q HN 0.243 nan 8.270 nan 0.000 0.418 62 R N 0.184 120.648 120.500 -0.059 0.000 2.115 62 R HA 0.020 4.360 4.340 -0.001 0.000 0.230 62 R C 2.293 178.476 176.300 -0.194 0.000 1.111 62 R CA 0.864 56.903 56.100 -0.101 0.000 0.976 62 R CB -0.487 29.768 30.300 -0.076 0.000 0.870 62 R HN 0.171 nan 8.270 nan 0.000 0.445 63 S N 1.220 116.760 115.700 -0.267 0.000 2.368 63 S HA 0.010 4.479 4.470 -0.001 0.000 0.224 63 S C 2.095 176.399 174.600 -0.494 0.000 1.029 63 S CA 0.789 58.659 58.200 -0.551 0.000 0.988 63 S CB -0.117 62.435 63.200 -1.080 0.000 0.838 63 S HN 0.197 nan 8.310 nan 0.000 0.462 64 I N 1.076 121.471 120.570 -0.292 0.000 2.226 64 I HA -0.176 3.994 4.170 -0.001 0.000 0.245 64 I C 2.670 178.721 176.117 -0.109 0.000 1.100 64 I CA 1.082 62.318 61.300 -0.107 0.000 1.374 64 I CB -0.463 37.548 38.000 0.017 0.000 1.057 64 I HN 0.301 nan 8.210 nan 0.000 0.413 65 S N 1.195 116.826 115.700 -0.116 0.000 2.356 65 S HA -0.129 4.340 4.470 -0.001 0.000 0.223 65 S C 2.083 176.607 174.600 -0.128 0.000 1.032 65 S CA 1.283 59.423 58.200 -0.099 0.000 1.005 65 S CB -0.292 62.855 63.200 -0.088 0.000 0.867 65 S HN 0.339 nan 8.310 nan 0.000 0.449 66 L N 1.996 123.105 121.223 -0.190 0.000 2.131 66 L HA -0.096 4.244 4.340 -0.001 0.000 0.210 66 L C 2.709 179.466 176.870 -0.187 0.000 1.092 66 L CA 1.257 55.967 54.840 -0.217 0.000 0.759 66 L CB -0.673 41.183 42.059 -0.339 0.000 0.903 66 L HN 0.489 nan 8.230 nan 0.000 0.435 67 N N 0.829 119.417 118.700 -0.186 0.000 2.142 67 N HA -0.190 4.549 4.740 -0.001 0.000 0.186 67 N C 1.946 177.411 175.510 -0.077 0.000 1.023 67 N CA 1.258 54.233 53.050 -0.125 0.000 0.852 67 N CB 0.062 38.491 38.487 -0.097 0.000 0.998 67 N HN 0.302 nan 8.380 nan 0.000 0.424 68 R N 0.349 120.807 120.500 -0.070 0.000 2.096 68 R HA -0.059 4.281 4.340 -0.001 0.000 0.235 68 R C 1.801 178.072 176.300 -0.050 0.000 1.127 68 R CA 1.202 57.274 56.100 -0.047 0.000 0.968 68 R CB -0.188 30.087 30.300 -0.042 0.000 0.861 68 R HN 0.479 nan 8.270 nan 0.000 0.440 69 Q N -0.353 119.408 119.800 -0.066 0.000 2.466 69 Q HA 0.063 4.402 4.340 -0.001 0.000 0.210 69 Q C 0.622 176.585 176.000 -0.061 0.000 0.961 69 Q CA 0.411 56.177 55.803 -0.062 0.000 0.953 69 Q CB 0.572 29.265 28.738 -0.074 0.000 1.011 69 Q HN 0.525 nan 8.270 nan 0.000 0.516 70 G N 1.780 110.543 108.800 -0.061 0.000 2.249 70 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.273 70 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.273 70 G C 0.532 175.392 174.900 -0.066 0.000 1.036 70 G CA 0.401 45.469 45.100 -0.052 0.000 0.824 70 G HN 0.392 nan 8.290 nan 0.000 0.504 71 R N -1.264 119.176 120.500 -0.099 0.000 2.397 71 R HA 0.471 4.811 4.340 -0.001 0.000 0.241 71 R C 0.602 176.804 176.300 -0.163 0.000 0.914 71 R CA 0.176 56.203 56.100 -0.123 0.000 1.071 71 R CB 0.643 30.854 30.300 -0.148 0.000 1.116 71 R HN 0.427 nan 8.270 nan 0.000 0.524 72 L N -1.247 119.889 121.223 -0.145 0.000 2.466 72 L HA 0.441 4.780 4.340 -0.001 0.000 0.258 72 L C 0.321 177.153 176.870 -0.062 0.000 0.973 72 L CA -0.831 53.926 54.840 -0.140 0.000 0.826 72 L CB 2.257 44.172 42.059 -0.240 0.000 1.372 72 L HN 0.043 nan 8.230 nan 0.000 0.409 73 G N 0.776 109.567 108.800 -0.014 0.000 3.380 73 G HA2 0.126 4.086 3.960 -0.001 0.000 0.188 73 G HA3 0.126 4.086 3.960 -0.001 0.000 0.188 73 G C -0.424 174.524 174.900 0.080 0.000 1.892 73 G CA -0.162 44.954 45.100 0.027 0.000 0.912 73 G HN 0.363 nan 8.290 nan 0.000 0.609 74 F N 0.557 120.477 119.950 -0.050 0.000 2.595 74 F HA 0.456 4.983 4.527 -0.001 0.000 0.359 74 F C -0.638 175.239 175.800 0.128 0.000 1.147 74 F CA -0.428 57.559 58.000 -0.022 0.000 1.341 74 F CB 0.322 39.244 39.000 -0.131 0.000 1.104 74 F HN 0.337 nan 8.300 nan 0.000 0.603 75 Y N 3.905 123.571 120.300 -1.057 0.000 2.393 75 Y HA 0.504 5.053 4.550 -0.001 0.000 0.320 75 Y C -1.739 173.709 175.900 -0.753 0.000 1.241 75 Y CA -1.214 56.442 58.100 -0.739 0.000 1.122 75 Y CB 0.618 38.907 38.460 -0.285 0.000 1.322 75 Y HN 0.852 nan 8.280 nan 0.000 0.441 76 A N 7.785 129.844 122.820 -1.269 0.000 2.277 76 A HA 0.706 5.025 4.320 -0.001 0.000 0.318 76 A C -2.883 174.122 177.584 -0.964 0.000 1.339 76 A CA -1.930 49.599 52.037 -0.848 0.000 0.875 76 A CB 0.141 18.923 19.000 -0.364 0.000 1.158 76 A HN 0.465 nan 8.150 nan 0.000 0.514 77 P HA -0.014 nan 4.420 nan 0.000 0.264 77 P C 0.920 178.068 177.300 -0.253 0.000 1.173 77 P CA 0.891 63.788 63.100 -0.338 0.000 0.761 77 P CB 0.627 32.265 31.700 -0.104 0.000 0.794 78 T N -1.291 113.193 114.554 -0.117 0.000 3.043 78 T HA 0.393 4.742 4.350 -0.001 0.000 0.272 78 T C 0.658 175.328 174.700 -0.051 0.000 0.990 78 T CA -0.260 61.785 62.100 -0.092 0.000 0.897 78 T CB -0.067 68.767 68.868 -0.057 0.000 1.111 78 T HN 0.408 nan 8.240 nan 0.000 0.529 79 A N 0.919 123.734 122.820 -0.008 0.000 2.545 79 A HA 0.530 4.850 4.320 -0.001 0.000 0.253 79 A C 1.670 179.151 177.584 -0.172 0.000 1.074 79 A CA 0.539 52.595 52.037 0.032 0.000 0.760 79 A CB -1.109 17.989 19.000 0.163 0.000 1.005 79 A HN 1.568 nan 8.150 nan 0.000 0.506 80 G N 1.549 110.259 108.800 -0.151 0.000 2.184 80 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.206 80 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.206 80 G C 0.458 175.244 174.900 -0.191 0.000 0.995 80 G CA 0.470 45.340 45.100 -0.385 0.000 0.651 80 G HN 0.768 nan 8.290 nan 0.000 0.511 81 Q N -0.555 119.178 119.800 -0.113 0.000 2.189 81 Q HA 0.251 4.591 4.340 -0.001 0.000 0.223 81 Q C 1.642 177.619 176.000 -0.039 0.000 0.828 81 Q CA 0.166 55.928 55.803 -0.068 0.000 0.967 81 Q CB 0.429 29.121 28.738 -0.076 0.000 1.139 81 Q HN 0.428 nan 8.270 nan 0.000 0.497 82 E N 1.725 121.909 120.200 -0.027 0.000 2.169 82 E HA -0.269 4.080 4.350 -0.001 0.000 0.202 82 E C 1.730 178.288 176.600 -0.071 0.000 1.016 82 E CA 1.798 58.181 56.400 -0.028 0.000 0.817 82 E CB -0.177 29.508 29.700 -0.024 0.000 0.736 82 E HN 0.437 nan 8.360 nan 0.000 0.462 83 A N 0.510 123.286 122.820 -0.074 0.000 1.825 83 A HA -0.172 4.147 4.320 -0.001 0.000 0.214 83 A C 2.305 179.877 177.584 -0.021 0.000 1.206 83 A CA 2.136 54.118 52.037 -0.091 0.000 0.609 83 A CB -1.046 17.909 19.000 -0.075 0.000 0.851 83 A HN 0.359 nan 8.150 nan 0.000 0.445 84 S N -0.546 115.166 115.700 0.019 0.000 2.469 84 S HA -0.196 4.274 4.470 -0.001 0.000 0.238 84 S C 1.777 176.442 174.600 0.109 0.000 0.998 84 S CA 1.538 59.787 58.200 0.082 0.000 0.957 84 S CB -0.373 62.885 63.200 0.095 0.000 0.764 84 S HN 0.687 nan 8.310 nan 0.000 0.514 85 Q N -0.111 119.707 119.800 0.030 0.000 2.159 85 Q HA 0.234 4.573 4.340 -0.001 0.000 0.194 85 Q C 1.950 177.985 176.000 0.058 0.000 0.968 85 Q CA 0.697 56.490 55.803 -0.016 0.000 0.837 85 Q CB -0.230 28.460 28.738 -0.080 0.000 0.920 85 Q HN 0.457 nan 8.270 nan 0.000 0.485 86 I N 1.243 121.823 120.570 0.017 0.000 2.252 86 I HA -0.168 4.002 4.170 -0.001 0.000 0.245 86 I C 2.204 178.334 176.117 0.021 0.000 1.102 86 I CA 1.287 62.565 61.300 -0.037 0.000 1.385 86 I CB -0.724 37.164 38.000 -0.186 0.000 1.064 86 I HN 0.145 nan 8.210 nan 0.000 0.414 87 A N -0.155 122.667 122.820 0.003 0.000 1.968 87 A HA -0.142 4.178 4.320 -0.001 0.000 0.217 87 A C 2.495 180.233 177.584 0.257 0.000 1.169 87 A CA 1.677 53.771 52.037 0.094 0.000 0.638 87 A CB -0.880 18.118 19.000 -0.004 0.000 0.812 87 A HN 0.496 nan 8.150 nan 0.000 0.446 88 S N -0.794 115.028 115.700 0.204 0.000 2.383 88 S HA -0.231 4.238 4.470 -0.001 0.000 0.227 88 S C 1.977 176.697 174.600 0.200 0.000 1.026 88 S CA 1.306 59.620 58.200 0.191 0.000 0.981 88 S CB -0.842 62.517 63.200 0.264 0.000 0.818 88 S HN 0.728 nan 8.310 nan 0.000 0.472 89 H N 0.206 119.387 119.070 0.185 0.000 2.423 89 H HA 0.011 4.567 4.556 -0.001 0.000 0.297 89 H C 1.709 177.154 175.328 0.195 0.000 1.075 89 H CA 1.277 57.426 56.048 0.168 0.000 1.342 89 H CB -0.555 29.306 29.762 0.165 0.000 1.395 89 H HN 0.480 nan 8.280 nan 0.000 0.530 90 F N 1.442 121.515 119.950 0.206 0.000 2.333 90 F HA -0.020 4.507 4.527 -0.001 0.000 0.300 90 F C 2.445 178.356 175.800 0.186 0.000 1.083 90 F CA 1.110 59.238 58.000 0.213 0.000 1.395 90 F CB -0.388 38.742 39.000 0.216 0.000 1.056 90 F HN 0.252 nan 8.300 nan 0.000 0.529 91 A N -0.360 122.497 122.820 0.062 0.000 2.251 91 A HA 0.234 4.553 4.320 -0.001 0.000 0.209 91 A C 0.841 178.290 177.584 -0.225 0.000 1.187 91 A CA 0.005 51.873 52.037 -0.283 0.000 0.823 91 A CB -0.662 17.977 19.000 -0.602 0.000 0.846 91 A HN 0.238 nan 8.150 nan 0.000 0.486 92 L N -0.357 120.739 121.223 -0.210 0.000 2.400 92 L HA 0.461 4.800 4.340 -0.001 0.000 0.264 92 L C 0.085 176.865 176.870 -0.151 0.000 1.061 92 L CA -0.887 53.833 54.840 -0.200 0.000 0.799 92 L CB 0.731 42.630 42.059 -0.267 0.000 1.240 92 L HN 0.127 nan 8.230 nan 0.000 0.461 93 E N -0.098 120.052 120.200 -0.082 0.000 2.299 93 E HA 0.195 4.544 4.350 -0.001 0.000 0.260 93 E C 0.062 176.659 176.600 -0.005 0.000 0.944 93 E CA -0.671 55.696 56.400 -0.055 0.000 0.815 93 E CB 1.765 31.433 29.700 -0.053 0.000 1.252 93 E HN 0.371 nan 8.360 nan 0.000 0.418 94 K N 1.082 121.450 120.400 -0.055 0.000 2.113 94 K HA -0.174 4.145 4.320 -0.001 0.000 0.208 94 K C 1.275 177.846 176.600 -0.049 0.000 1.047 94 K CA 1.730 57.947 56.287 -0.116 0.000 0.928 94 K CB 0.233 32.670 32.500 -0.105 0.000 0.716 94 K HN 0.391 nan 8.250 nan 0.000 0.446 95 E N 0.541 120.741 120.200 -0.001 0.000 2.502 95 E HA -0.049 4.301 4.350 -0.001 0.000 0.194 95 E C -0.510 176.141 176.600 0.084 0.000 1.062 95 E CA 0.259 56.681 56.400 0.036 0.000 0.867 95 E CB -0.139 29.572 29.700 0.018 0.000 0.888 95 E HN 0.205 nan 8.360 nan 0.000 0.510 96 D N 1.192 121.650 120.400 0.095 0.000 2.382 96 D HA 0.161 4.800 4.640 -0.001 0.000 0.245 96 D C -1.007 175.384 176.300 0.151 0.000 1.120 96 D CA -0.090 53.960 54.000 0.084 0.000 0.890 96 D CB 0.420 41.222 40.800 0.003 0.000 1.201 96 D HN 0.001 nan 8.370 nan 0.000 0.433 97 F N 2.114 122.047 119.950 -0.028 0.000 2.420 97 F HA 0.416 4.943 4.527 -0.001 0.000 0.342 97 F C -0.264 175.475 175.800 -0.101 0.000 1.113 97 F CA -0.830 57.152 58.000 -0.031 0.000 1.059 97 F CB 0.636 39.614 39.000 -0.038 0.000 1.128 97 F HN 0.156 nan 8.300 nan 0.000 0.475 98 I N 7.170 127.590 120.570 -0.249 0.000 2.378 98 I HA 0.268 4.437 4.170 -0.001 0.000 0.291 98 I C -1.216 174.917 176.117 0.027 0.000 0.992 98 I CA -0.889 60.345 61.300 -0.110 0.000 1.154 98 I CB 1.513 39.369 38.000 -0.239 0.000 1.315 98 I HN 0.344 nan 8.210 nan 0.000 0.448 99 L N 8.830 130.141 121.223 0.147 0.000 2.387 99 L HA 0.424 4.764 4.340 -0.001 0.000 0.259 99 L C -2.164 174.800 176.870 0.155 0.000 1.050 99 L CA -1.362 53.581 54.840 0.170 0.000 0.922 99 L CB 0.459 42.621 42.059 0.172 0.000 1.280 99 L HN 0.352 nan 8.230 nan 0.000 0.449 100 P HA 0.268 nan 4.420 nan 0.000 0.276 100 P C 0.015 177.335 177.300 0.033 0.000 1.261 100 P CA -0.209 62.929 63.100 0.065 0.000 0.800 100 P CB 1.517 33.182 31.700 -0.059 0.000 1.066 101 G N -0.541 108.232 108.800 -0.044 0.000 2.613 101 G HA2 0.332 4.292 3.960 -0.001 0.000 0.303 101 G HA3 0.332 4.292 3.960 -0.001 0.000 0.303 101 G C 0.339 175.136 174.900 -0.172 0.000 1.312 101 G CA -0.607 44.404 45.100 -0.148 0.000 1.036 101 G HN 0.538 nan 8.290 nan 0.000 0.513 102 Y N -1.269 119.105 120.300 0.122 0.000 2.333 102 Y HA 0.035 4.585 4.550 -0.001 0.000 0.290 102 Y C 2.325 178.320 175.900 0.158 0.000 1.144 102 Y CA 1.304 59.549 58.100 0.242 0.000 1.228 102 Y CB -0.239 38.440 38.460 0.365 0.000 0.985 102 Y HN 0.392 nan 8.280 nan 0.000 0.542 103 R N 0.655 121.073 120.500 -0.136 0.000 2.280 103 R HA 0.011 4.351 4.340 -0.001 0.000 0.195 103 R C -0.038 176.158 176.300 -0.174 0.000 0.935 103 R CA 0.420 56.460 56.100 -0.099 0.000 1.033 103 R CB 0.057 30.264 30.300 -0.154 0.000 0.964 103 R HN 0.318 nan 8.270 nan 0.000 0.489 104 D N 1.270 121.544 120.400 -0.211 0.000 2.881 104 D HA 0.010 4.649 4.640 -0.001 0.000 0.240 104 D C 1.099 177.278 176.300 -0.201 0.000 1.249 104 D CA 0.061 53.910 54.000 -0.253 0.000 0.839 104 D CB 1.063 41.652 40.800 -0.352 0.000 1.042 104 D HN 0.043 nan 8.370 nan 0.000 0.475 105 V N 1.157 120.984 119.914 -0.144 0.000 2.427 105 V HA -0.148 3.972 4.120 -0.001 0.000 0.248 105 V C -0.559 175.440 176.094 -0.157 0.000 1.051 105 V CA 1.357 63.570 62.300 -0.145 0.000 1.048 105 V CB -1.091 30.709 31.823 -0.038 0.000 0.666 105 V HN 0.209 nan 8.190 nan 0.000 0.456 106 P HA -0.193 nan 4.420 nan 0.000 0.214 106 P C 1.713 178.944 177.300 -0.115 0.000 1.163 106 P CA 1.390 64.416 63.100 -0.123 0.000 0.889 106 P CB -0.043 31.676 31.700 0.031 0.000 0.790 107 Q N -0.439 119.321 119.800 -0.067 0.000 2.096 107 Q HA -0.189 4.151 4.340 -0.001 0.000 0.208 107 Q C 2.150 178.139 176.000 -0.017 0.000 0.993 107 Q CA 1.777 57.572 55.803 -0.013 0.000 0.862 107 Q CB -1.094 27.587 28.738 -0.095 0.000 0.915 107 Q HN 0.420 nan 8.270 nan 0.000 0.416 108 I N -3.070 117.442 120.570 -0.096 0.000 2.761 108 I HA -0.065 4.104 4.170 -0.001 0.000 0.261 108 I C 1.795 177.844 176.117 -0.114 0.000 1.198 108 I CA 0.832 62.087 61.300 -0.076 0.000 1.482 108 I CB -0.297 37.619 38.000 -0.140 0.000 1.100 108 I HN 0.080 nan 8.210 nan 0.000 0.445 109 I N 0.520 120.934 120.570 -0.260 0.000 2.252 109 I HA -0.217 3.953 4.170 -0.001 0.000 0.245 109 I C 2.068 177.942 176.117 -0.405 0.000 1.102 109 I CA 1.859 62.912 61.300 -0.412 0.000 1.385 109 I CB -0.427 37.194 38.000 -0.632 0.000 1.064 109 I HN 0.322 nan 8.210 nan 0.000 0.414 110 W N -0.306 120.854 121.300 -0.232 0.000 2.611 110 W HA -0.148 4.512 4.660 -0.001 0.000 0.251 110 W C 2.231 178.675 176.519 -0.127 0.000 1.265 110 W CA 0.177 57.330 57.345 -0.321 0.000 1.295 110 W CB -0.210 28.853 29.460 -0.661 0.000 1.129 110 W HN 0.202 nan 8.180 nan 0.000 0.630 111 H N -1.177 117.935 119.070 0.070 0.000 2.563 111 H HA 0.213 4.768 4.556 -0.001 0.000 0.264 111 H C 1.747 177.102 175.328 0.046 0.000 0.957 111 H CA 1.173 57.334 56.048 0.189 0.000 1.173 111 H CB 0.396 30.250 29.762 0.153 0.000 1.420 111 H HN 0.036 nan 8.280 nan 0.000 0.551 112 G N -0.392 108.419 108.800 0.019 0.000 2.559 112 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.202 112 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.202 112 G C -0.514 174.332 174.900 -0.091 0.000 0.992 112 G CA -0.115 44.953 45.100 -0.052 0.000 0.764 112 G HN 0.229 nan 8.290 nan 0.000 0.525 113 L N 3.077 124.225 121.223 -0.126 0.000 2.369 113 L HA 0.575 4.915 4.340 -0.001 0.000 0.279 113 L C -1.822 174.907 176.870 -0.236 0.000 1.108 113 L CA -1.867 52.860 54.840 -0.188 0.000 0.852 113 L CB 0.227 42.157 42.059 -0.215 0.000 1.169 113 L HN -0.104 nan 8.230 nan 0.000 0.452 114 P HA -0.086 nan 4.420 nan 0.000 0.267 114 P C 0.503 177.625 177.300 -0.298 0.000 1.201 114 P CA -0.162 62.834 63.100 -0.174 0.000 0.775 114 P CB 0.555 32.224 31.700 -0.052 0.000 0.854 115 L N 3.275 124.355 121.223 -0.239 0.000 2.141 115 L HA -0.155 4.185 4.340 -0.001 0.000 0.209 115 L C 2.060 178.601 176.870 -0.548 0.000 1.094 115 L CA 1.745 56.311 54.840 -0.456 0.000 0.763 115 L CB -1.513 40.309 42.059 -0.396 0.000 0.908 115 L HN 0.477 nan 8.230 nan 0.000 0.437 116 Y N -1.613 118.517 120.300 -0.283 0.000 2.293 116 Y HA -0.122 4.428 4.550 -0.001 0.000 0.291 116 Y C 2.167 178.018 175.900 -0.082 0.000 1.137 116 Y CA 1.108 59.147 58.100 -0.102 0.000 1.202 116 Y CB -1.234 37.223 38.460 -0.005 0.000 0.990 116 Y HN 0.259 nan 8.280 nan 0.000 0.537 117 Q N 0.552 119.811 119.800 -0.903 0.000 2.297 117 Q HA 0.019 4.359 4.340 -0.001 0.000 0.204 117 Q C 2.443 178.268 176.000 -0.291 0.000 0.962 117 Q CA 0.905 56.284 55.803 -0.706 0.000 0.879 117 Q CB -0.129 28.106 28.738 -0.839 0.000 0.947 117 Q HN 0.692 nan 8.270 nan 0.000 0.462 118 A N 0.209 122.853 122.820 -0.293 0.000 1.898 118 A HA -0.106 4.213 4.320 -0.001 0.000 0.214 118 A C 1.552 179.224 177.584 0.146 0.000 1.183 118 A CA 0.812 52.772 52.037 -0.128 0.000 0.622 118 A CB -0.377 18.439 19.000 -0.306 0.000 0.824 118 A HN 0.245 nan 8.150 nan 0.000 0.444 119 F N 0.144 120.104 119.950 0.017 0.000 2.234 119 F HA 0.014 4.541 4.527 -0.000 0.000 0.299 119 F C 2.023 177.848 175.800 0.041 0.000 1.087 119 F CA 0.283 58.303 58.000 0.034 0.000 1.340 119 F CB -0.893 38.115 39.000 0.013 0.000 1.031 119 F HN 0.089 nan 8.300 nan 0.000 0.500 120 L N -1.506 119.833 121.223 0.194 0.000 2.141 120 L HA -0.218 4.122 4.340 -0.001 0.000 0.209 120 L C 2.462 179.424 176.870 0.152 0.000 1.094 120 L CA 0.843 55.750 54.840 0.112 0.000 0.763 120 L CB -0.685 41.363 42.059 -0.018 0.000 0.908 120 L HN 0.088 nan 8.230 nan 0.000 0.437 121 F N 1.266 121.252 119.950 0.060 0.000 2.075 121 F HA -0.288 4.239 4.527 -0.001 0.000 0.297 121 F C 2.801 178.701 175.800 0.167 0.000 1.113 121 F CA 1.753 59.809 58.000 0.093 0.000 1.218 121 F CB -0.587 38.457 39.000 0.073 0.000 0.984 121 F HN 0.134 nan 8.300 nan 0.000 0.472 122 S N 0.594 116.272 115.700 -0.037 0.000 2.383 122 S HA -0.241 4.229 4.470 -0.001 0.000 0.229 122 S C 2.112 176.680 174.600 -0.055 0.000 1.030 122 S CA 1.344 59.505 58.200 -0.066 0.000 1.002 122 S CB -0.834 62.464 63.200 0.164 0.000 0.829 122 S HN 0.555 nan 8.310 nan 0.000 0.467 123 R N 1.281 121.781 120.500 -0.000 0.000 2.090 123 R HA 0.194 4.533 4.340 -0.001 0.000 0.228 123 R C 1.229 177.527 176.300 -0.003 0.000 1.110 123 R CA 0.668 56.776 56.100 0.013 0.000 0.973 123 R CB -0.519 29.810 30.300 0.048 0.000 0.869 123 R HN 0.641 nan 8.270 nan 0.000 0.440 124 G N 1.050 109.840 108.800 -0.017 0.000 2.754 124 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.215 124 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.215 124 G C -0.915 174.026 174.900 0.067 0.000 1.121 124 G CA -0.512 44.578 45.100 -0.017 0.000 0.954 124 G HN 0.390 nan 8.290 nan 0.000 0.511 125 H N 0.197 119.272 119.070 0.008 0.000 2.572 125 H HA 0.506 5.061 4.556 -0.001 0.000 0.359 125 H C 1.431 176.775 175.328 0.028 0.000 1.134 125 H CA -0.389 55.660 56.048 0.002 0.000 1.187 125 H CB 1.083 30.815 29.762 -0.049 0.000 1.597 125 H HN 0.340 nan 8.280 nan 0.000 0.524 126 F N 3.462 123.429 119.950 0.028 0.000 2.171 126 F HA -0.124 4.402 4.527 -0.001 0.000 0.300 126 F C 2.007 177.974 175.800 0.278 0.000 1.090 126 F CA 1.599 59.672 58.000 0.122 0.000 1.293 126 F CB -0.774 38.236 39.000 0.016 0.000 1.013 126 F HN 0.584 nan 8.300 nan 0.000 0.486 127 H N 0.604 119.467 119.070 -0.345 0.000 2.518 127 H HA 0.082 4.637 4.556 -0.001 0.000 0.289 127 H C 2.285 177.595 175.328 -0.030 0.000 1.051 127 H CA 0.913 56.852 56.048 -0.182 0.000 1.280 127 H CB -0.736 28.816 29.762 -0.350 0.000 1.380 127 H HN 0.390 nan 8.280 nan 0.000 0.566 128 G N -0.436 108.308 108.800 -0.093 0.000 2.509 128 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.218 128 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.218 128 G C 1.180 176.027 174.900 -0.088 0.000 1.124 128 G CA 0.704 45.718 45.100 -0.143 0.000 0.776 128 G HN 0.390 nan 8.290 nan 0.000 0.547 129 N N -0.068 118.644 118.700 0.020 0.000 2.205 129 N HA 0.089 4.828 4.740 -0.001 0.000 0.201 129 N C 0.678 176.203 175.510 0.025 0.000 1.128 129 N CA -0.038 53.036 53.050 0.039 0.000 0.867 129 N CB 0.465 39.028 38.487 0.126 0.000 0.996 129 N HN 0.343 nan 8.380 nan 0.000 0.503 130 Q N 1.088 120.898 119.800 0.017 0.000 3.159 130 Q HA 0.190 4.529 4.340 -0.001 0.000 0.280 130 Q C -0.143 175.853 176.000 -0.007 0.000 1.403 130 Q CA -0.079 55.769 55.803 0.074 0.000 0.957 130 Q CB -0.142 28.730 28.738 0.223 0.000 1.729 130 Q HN 0.313 nan 8.270 nan 0.000 0.551 131 I N 2.528 123.084 120.570 -0.023 0.000 2.919 131 I HA -0.108 4.062 4.170 -0.001 0.000 0.303 131 I C -1.785 174.321 176.117 -0.018 0.000 1.221 131 I CA -1.160 60.110 61.300 -0.050 0.000 1.444 131 I CB -0.109 37.865 38.000 -0.045 0.000 1.331 131 I HN 0.189 nan 8.210 nan 0.000 0.572 132 P HA 0.100 nan 4.420 nan 0.000 0.272 132 P C -0.679 176.620 177.300 -0.002 0.000 1.223 132 P CA -0.345 62.753 63.100 -0.005 0.000 0.784 132 P CB 0.448 32.138 31.700 -0.018 0.000 0.923 133 E N 0.697 120.905 120.200 0.014 0.000 2.384 133 E HA 0.271 4.621 4.350 -0.001 0.000 0.266 133 E C 1.105 177.703 176.600 -0.003 0.000 1.012 133 E CA 0.772 57.180 56.400 0.014 0.000 0.901 133 E CB 0.120 29.834 29.700 0.022 0.000 0.967 133 E HN 0.761 nan 8.360 nan 0.000 0.435 134 G N 1.948 110.744 108.800 -0.006 0.000 2.358 134 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.224 134 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.224 134 G C 0.284 175.149 174.900 -0.059 0.000 1.073 134 G CA -0.045 45.039 45.100 -0.026 0.000 0.635 134 G HN 0.452 nan 8.290 nan 0.000 0.509 135 V N 3.060 122.936 119.914 -0.063 0.000 2.397 135 V HA 0.304 4.424 4.120 -0.001 0.000 0.262 135 V C 0.007 176.047 176.094 -0.090 0.000 1.047 135 V CA -0.395 61.852 62.300 -0.088 0.000 1.003 135 V CB 1.011 32.791 31.823 -0.072 0.000 1.037 135 V HN 0.394 nan 8.190 nan 0.000 0.480 136 N N 5.012 123.654 118.700 -0.097 0.000 3.188 136 N HA 0.319 5.058 4.740 -0.001 0.000 0.279 136 N C -0.360 174.650 175.510 -0.832 0.000 1.213 136 N CA 0.096 52.951 53.050 -0.325 0.000 1.138 136 N CB 1.312 39.730 38.487 -0.114 0.000 1.417 136 N HN 0.666 nan 8.380 nan 0.000 0.526 137 V N -1.717 117.779 119.914 -0.696 0.000 3.159 137 V HA 0.633 4.753 4.120 -0.001 0.000 0.308 137 V C -0.609 175.281 176.094 -0.340 0.000 1.190 137 V CA -1.056 60.863 62.300 -0.636 0.000 1.037 137 V CB 2.467 34.128 31.823 -0.270 0.000 1.060 137 V HN 0.090 nan 8.190 nan 0.000 0.437 138 L N 1.583 122.727 121.223 -0.131 0.000 2.342 138 L HA 0.662 5.001 4.340 -0.001 0.000 0.271 138 L C -2.425 174.419 176.870 -0.042 0.000 1.008 138 L CA -2.025 52.833 54.840 0.031 0.000 0.818 138 L CB 2.878 45.043 42.059 0.176 0.000 1.296 138 L HN 0.529 nan 8.230 nan 0.000 0.427 139 P HA 0.065 nan 4.420 nan 0.000 0.269 139 P C -2.515 174.712 177.300 -0.122 0.000 1.217 139 P CA -0.766 62.261 63.100 -0.121 0.000 0.783 139 P CB -0.129 31.559 31.700 -0.021 0.000 0.898 140 P HA -0.025 nan 4.420 nan 0.000 0.260 140 P C -0.510 176.829 177.300 0.066 0.000 1.185 140 P CA 0.398 63.412 63.100 -0.143 0.000 0.763 140 P CB 0.060 31.577 31.700 -0.305 0.000 0.776 141 Q N 3.946 123.797 119.800 0.084 0.000 2.286 141 Q HA 0.078 4.417 4.340 -0.001 0.000 0.267 141 Q C 0.564 176.683 176.000 0.197 0.000 1.028 141 Q CA 0.435 56.314 55.803 0.126 0.000 0.901 141 Q CB 0.132 28.939 28.738 0.116 0.000 1.183 141 Q HN 0.349 nan 8.270 nan 0.000 0.392 142 I N 4.474 125.155 120.570 0.185 0.000 3.030 142 I HA 0.054 4.223 4.170 -0.001 0.000 0.270 142 I C -0.064 176.158 176.117 0.175 0.000 1.211 142 I CA 0.403 61.823 61.300 0.201 0.000 1.479 142 I CB 0.254 38.287 38.000 0.054 0.000 1.105 142 I HN 0.586 nan 8.210 nan 0.000 0.447 143 I N 3.659 124.305 120.570 0.127 0.000 2.329 143 I HA 0.105 4.274 4.170 -0.001 0.000 0.295 143 I C 0.557 176.746 176.117 0.121 0.000 1.109 143 I CA -0.417 60.944 61.300 0.101 0.000 1.297 143 I CB -0.272 37.769 38.000 0.068 0.000 1.433 143 I HN -0.063 nan 8.210 nan 0.000 0.509 144 I N 6.375 127.027 120.570 0.137 0.000 2.752 144 I HA 0.086 4.256 4.170 -0.001 0.000 0.286 144 I C 1.450 177.607 176.117 0.067 0.000 1.180 144 I CA 0.846 62.217 61.300 0.118 0.000 1.404 144 I CB -0.111 37.964 38.000 0.124 0.000 1.389 144 I HN 0.910 nan 8.210 nan 0.000 0.549 145 G N 4.456 113.293 108.800 0.062 0.000 2.313 145 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.215 145 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.215 145 G C 1.124 176.102 174.900 0.130 0.000 1.023 145 G CA 0.327 45.463 45.100 0.060 0.000 0.626 145 G HN 0.754 nan 8.290 nan 0.000 0.503 146 A N 1.006 123.892 122.820 0.110 0.000 1.978 146 A HA -0.044 4.275 4.320 -0.001 0.000 0.220 146 A C 2.257 179.922 177.584 0.135 0.000 1.170 146 A CA 2.621 54.717 52.037 0.098 0.000 0.636 146 A CB -0.455 18.591 19.000 0.076 0.000 0.810 146 A HN 1.047 nan 8.150 nan 0.000 0.448 147 Q N -1.762 118.153 119.800 0.192 0.000 2.297 147 Q HA -0.169 4.170 4.340 -0.001 0.000 0.204 147 Q C 1.610 177.784 176.000 0.289 0.000 0.962 147 Q CA 1.383 57.316 55.803 0.216 0.000 0.879 147 Q CB -0.604 28.272 28.738 0.230 0.000 0.947 147 Q HN 0.635 nan 8.270 nan 0.000 0.462 148 Y N 2.340 122.718 120.300 0.130 0.000 2.153 148 Y HA -0.066 4.484 4.550 -0.001 0.000 0.289 148 Y C 2.525 178.498 175.900 0.122 0.000 1.127 148 Y CA 1.224 59.433 58.100 0.181 0.000 1.131 148 Y CB -0.375 38.152 38.460 0.112 0.000 0.995 148 Y HN 0.235 nan 8.280 nan 0.000 0.505 149 I N -2.071 118.589 120.570 0.150 0.000 2.493 149 I HA -0.229 3.941 4.170 -0.001 0.000 0.254 149 I C 1.903 178.010 176.117 -0.017 0.000 1.160 149 I CA 1.415 62.704 61.300 -0.019 0.000 1.445 149 I CB -0.673 37.247 38.000 -0.134 0.000 1.086 149 I HN 0.190 nan 8.210 nan 0.000 0.433 150 Q N 1.567 121.380 119.800 0.023 0.000 2.119 150 Q HA -0.081 4.259 4.340 -0.001 0.000 0.201 150 Q C 2.592 178.572 176.000 -0.033 0.000 0.972 150 Q CA 1.633 57.429 55.803 -0.011 0.000 0.847 150 Q CB -0.183 28.564 28.738 0.015 0.000 0.903 150 Q HN 0.720 nan 8.270 nan 0.000 0.433 151 A N 1.200 124.023 122.820 0.004 0.000 1.883 151 A HA -0.181 4.139 4.320 -0.001 0.000 0.217 151 A C 2.312 179.850 177.584 -0.076 0.000 1.186 151 A CA 1.684 53.678 52.037 -0.072 0.000 0.624 151 A CB -0.886 18.036 19.000 -0.130 0.000 0.822 151 A HN 0.413 nan 8.150 nan 0.000 0.444 152 A N -0.524 122.336 122.820 0.065 0.000 1.917 152 A HA 0.040 4.360 4.320 -0.001 0.000 0.219 152 A C 2.414 180.003 177.584 0.009 0.000 1.182 152 A CA 2.119 54.227 52.037 0.117 0.000 0.633 152 A CB -1.421 17.715 19.000 0.228 0.000 0.819 152 A HN 0.788 nan 8.150 nan 0.000 0.448 153 G N -0.833 107.945 108.800 -0.036 0.000 2.422 153 G HA2 -0.075 3.884 3.960 -0.001 0.000 0.218 153 G HA3 -0.075 3.884 3.960 -0.001 0.000 0.218 153 G C 1.461 176.270 174.900 -0.152 0.000 1.146 153 G CA 1.208 46.252 45.100 -0.094 0.000 0.769 153 G HN 0.348 nan 8.290 nan 0.000 0.547 154 V N 1.314 121.111 119.914 -0.195 0.000 2.548 154 V HA -0.030 4.089 4.120 -0.001 0.000 0.249 154 V C 3.237 179.205 176.094 -0.210 0.000 1.055 154 V CA 1.720 63.850 62.300 -0.284 0.000 1.065 154 V CB -0.550 31.005 31.823 -0.447 0.000 0.681 154 V HN 0.464 nan 8.190 nan 0.000 0.462 155 A N 0.143 122.862 122.820 -0.168 0.000 1.873 155 A HA -0.183 4.136 4.320 -0.001 0.000 0.215 155 A C 2.160 179.680 177.584 -0.108 0.000 1.186 155 A CA 2.001 53.956 52.037 -0.136 0.000 0.616 155 A CB -0.591 18.326 19.000 -0.139 0.000 0.823 155 A HN 0.436 nan 8.150 nan 0.000 0.442 156 L N 0.282 121.440 121.223 -0.109 0.000 2.012 156 L HA -0.066 4.273 4.340 -0.001 0.000 0.210 156 L C 2.411 179.202 176.870 -0.131 0.000 1.073 156 L CA 2.425 57.186 54.840 -0.131 0.000 0.748 156 L CB -1.140 40.783 42.059 -0.226 0.000 0.891 156 L HN 0.320 nan 8.230 nan 0.000 0.431 157 G N -0.333 108.382 108.800 -0.142 0.000 2.491 157 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.218 157 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.218 157 G C 1.617 176.457 174.900 -0.099 0.000 1.180 157 G CA 1.259 46.283 45.100 -0.127 0.000 0.774 157 G HN 0.454 nan 8.290 nan 0.000 0.562 158 L N 0.223 121.386 121.223 -0.099 0.000 2.042 158 L HA -0.108 4.231 4.340 -0.001 0.000 0.210 158 L C 2.828 179.664 176.870 -0.057 0.000 1.076 158 L CA 1.764 56.562 54.840 -0.070 0.000 0.749 158 L CB -0.379 41.640 42.059 -0.067 0.000 0.893 158 L HN 0.249 nan 8.230 nan 0.000 0.432 159 K N 0.292 120.654 120.400 -0.062 0.000 2.063 159 K HA -0.204 4.115 4.320 -0.001 0.000 0.208 159 K C 2.174 178.748 176.600 -0.043 0.000 1.048 159 K CA 1.598 57.857 56.287 -0.047 0.000 0.928 159 K CB -0.053 32.422 32.500 -0.041 0.000 0.713 159 K HN 0.229 nan 8.250 nan 0.000 0.442 160 M N 0.206 119.773 119.600 -0.055 0.000 2.175 160 M HA -0.095 4.384 4.480 -0.001 0.000 0.264 160 M C 1.975 178.251 176.300 -0.040 0.000 1.063 160 M CA 1.183 56.453 55.300 -0.049 0.000 1.119 160 M CB -0.157 32.404 32.600 -0.065 0.000 1.377 160 M HN 0.032 nan 8.290 nan 0.000 0.415 161 R N 0.286 120.761 120.500 -0.042 0.000 2.237 161 R HA 0.028 4.367 4.340 -0.001 0.000 0.219 161 R C 1.505 177.790 176.300 -0.025 0.000 1.080 161 R CA 1.098 57.179 56.100 -0.032 0.000 0.995 161 R CB -0.710 29.572 30.300 -0.031 0.000 0.875 161 R HN 0.660 nan 8.270 nan 0.000 0.462 162 G N 1.318 110.102 108.800 -0.027 0.000 2.159 162 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.256 162 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.256 162 G C -0.065 174.822 174.900 -0.021 0.000 0.977 162 G CA 0.295 45.382 45.100 -0.022 0.000 0.652 162 G HN 0.307 nan 8.290 nan 0.000 0.531 163 K N -0.217 120.170 120.400 -0.022 0.000 2.414 163 K HA 0.331 4.650 4.320 -0.001 0.000 0.272 163 K C 0.494 177.080 176.600 -0.022 0.000 0.993 163 K CA -0.018 56.258 56.287 -0.018 0.000 0.964 163 K CB 0.433 32.925 32.500 -0.014 0.000 0.925 163 K HN -0.014 nan 8.250 nan 0.000 0.487 164 K N 1.859 122.247 120.400 -0.020 0.000 2.765 164 K HA 0.239 4.559 4.320 -0.001 0.000 0.246 164 K C -1.095 175.488 176.600 -0.028 0.000 1.254 164 K CA -0.140 56.132 56.287 -0.025 0.000 1.219 164 K CB 0.194 32.680 32.500 -0.023 0.000 1.747 164 K HN 0.622 nan 8.250 nan 0.000 0.372 165 A N -0.264 122.538 122.820 -0.029 0.000 2.483 165 A HA 0.822 5.141 4.320 -0.001 0.000 0.286 165 A C -0.943 176.614 177.584 -0.046 0.000 1.207 165 A CA -0.512 51.509 52.037 -0.027 0.000 0.764 165 A CB 1.161 20.161 19.000 0.000 0.000 1.341 165 A HN 0.219 nan 8.150 nan 0.000 0.428 166 V N -4.072 115.812 119.914 -0.051 0.000 3.160 166 V HA 0.965 5.085 4.120 -0.001 0.000 0.310 166 V C -0.205 175.843 176.094 -0.077 0.000 1.181 166 V CA -0.490 61.756 62.300 -0.090 0.000 1.047 166 V CB 1.348 33.094 31.823 -0.128 0.000 1.068 166 V HN 2.049 nan 8.190 nan 0.000 0.441 167 A N 2.461 125.193 122.820 -0.147 0.000 2.304 167 A HA 0.837 5.157 4.320 -0.001 0.000 0.314 167 A C -0.825 176.601 177.584 -0.263 0.000 1.187 167 A CA -0.556 51.396 52.037 -0.142 0.000 0.810 167 A CB 0.957 19.839 19.000 -0.196 0.000 1.183 167 A HN 1.014 nan 8.150 nan 0.000 0.487 168 I N 2.364 122.814 120.570 -0.201 0.000 2.433 168 I HA 0.670 4.839 4.170 -0.001 0.000 0.292 168 I C -0.314 175.643 176.117 -0.268 0.000 1.001 168 I CA 0.253 61.364 61.300 -0.315 0.000 1.119 168 I CB 1.755 39.591 38.000 -0.272 0.000 1.289 168 I HN 0.652 nan 8.210 nan 0.000 0.438 169 T N 6.400 120.714 114.554 -0.400 0.000 2.906 169 T HA 0.705 5.055 4.350 -0.001 0.000 0.295 169 T C -1.522 173.057 174.700 -0.202 0.000 1.075 169 T CA -0.172 61.827 62.100 -0.170 0.000 1.005 169 T CB 1.081 69.876 68.868 -0.122 0.000 1.136 169 T HN 0.357 nan 8.240 nan 0.000 0.498 170 Y N 0.423 120.817 120.300 0.157 0.000 2.570 170 Y HA 0.757 5.306 4.550 -0.001 0.000 0.345 170 Y C 0.476 176.523 175.900 0.246 0.000 1.014 170 Y CA -0.694 57.526 58.100 0.200 0.000 1.063 170 Y CB 2.664 41.162 38.460 0.064 0.000 1.272 170 Y HN 0.695 nan 8.280 nan 0.000 0.477 171 T N 0.014 114.778 114.554 0.349 0.000 2.977 171 T HA 0.551 4.901 4.350 -0.001 0.000 0.345 171 T C -0.344 174.383 174.700 0.045 0.000 1.562 171 T CA -0.326 61.844 62.100 0.117 0.000 1.090 171 T CB 0.822 69.676 68.868 -0.023 0.000 1.383 171 T HN 1.003 nan 8.240 nan 0.000 0.484 172 G N 1.110 109.901 108.800 -0.015 0.000 2.588 172 G HA2 0.329 4.288 3.960 -0.001 0.000 0.278 172 G HA3 0.329 4.288 3.960 -0.001 0.000 0.278 172 G C 1.014 175.876 174.900 -0.064 0.000 1.307 172 G CA 0.269 45.367 45.100 -0.002 0.000 1.016 172 G HN 0.866 nan 8.290 nan 0.000 0.503 173 D N -0.604 119.769 120.400 -0.045 0.000 2.117 173 D HA -0.126 4.514 4.640 -0.001 0.000 0.197 173 D C 2.245 178.463 176.300 -0.136 0.000 0.987 173 D CA 1.418 55.358 54.000 -0.100 0.000 0.829 173 D CB -0.917 39.845 40.800 -0.063 0.000 0.961 173 D HN 0.485 nan 8.370 nan 0.000 0.460 174 G N 0.824 109.587 108.800 -0.061 0.000 2.450 174 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.220 174 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.220 174 G C 1.771 176.600 174.900 -0.118 0.000 1.130 174 G CA 1.011 46.077 45.100 -0.056 0.000 0.760 174 G HN 0.486 nan 8.290 nan 0.000 0.557 175 G N 0.603 109.313 108.800 -0.150 0.000 2.448 175 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.219 175 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.219 175 G C 1.924 176.532 174.900 -0.486 0.000 1.127 175 G CA 1.905 46.867 45.100 -0.231 0.000 0.766 175 G HN 0.587 nan 8.290 nan 0.000 0.552 176 T N -1.684 112.457 114.554 -0.687 0.000 2.977 176 T HA -0.026 4.324 4.350 -0.001 0.000 0.271 176 T C 2.336 176.692 174.700 -0.574 0.000 1.105 176 T CA 1.615 62.989 62.100 -1.210 0.000 1.116 176 T CB -0.164 68.175 68.868 -0.882 0.000 0.878 176 T HN 0.136 nan 8.240 nan 0.000 0.509 177 S N 0.598 116.127 115.700 -0.285 0.000 2.446 177 S HA 0.100 4.570 4.470 -0.001 0.000 0.225 177 S C 1.036 175.616 174.600 -0.033 0.000 1.016 177 S CA 0.048 58.177 58.200 -0.118 0.000 0.943 177 S CB -0.171 62.976 63.200 -0.089 0.000 0.786 177 S HN 0.480 nan 8.310 nan 0.000 0.508 178 Q N 0.638 120.419 119.800 -0.032 0.000 2.386 178 Q HA 0.126 4.465 4.340 -0.001 0.000 0.282 178 Q C 1.473 177.550 176.000 0.127 0.000 1.050 178 Q CA 0.353 56.180 55.803 0.039 0.000 0.918 178 Q CB 0.396 29.150 28.738 0.027 0.000 1.266 178 Q HN 0.366 nan 8.270 nan 0.000 0.423 179 G N 2.095 110.958 108.800 0.105 0.000 2.421 179 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.217 179 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.217 179 G C 0.707 175.685 174.900 0.130 0.000 1.143 179 G CA 0.285 45.470 45.100 0.141 0.000 0.784 179 G HN 0.523 nan 8.290 nan 0.000 0.541 180 D N -0.026 120.424 120.400 0.083 0.000 2.219 180 D HA -0.082 4.557 4.640 -0.001 0.000 0.205 180 D C 1.828 178.167 176.300 0.064 0.000 0.970 180 D CA 0.251 54.276 54.000 0.042 0.000 0.851 180 D CB -0.218 40.610 40.800 0.046 0.000 0.943 180 D HN 0.325 nan 8.370 nan 0.000 0.488 181 F N 0.736 120.651 119.950 -0.059 0.000 2.075 181 F HA -0.261 4.266 4.527 -0.000 0.000 0.297 181 F C 2.274 178.068 175.800 -0.010 0.000 1.113 181 F CA 1.163 59.073 58.000 -0.150 0.000 1.218 181 F CB -0.671 38.170 39.000 -0.265 0.000 0.984 181 F HN -0.052 nan 8.300 nan 0.000 0.472 182 Y N 1.524 121.711 120.300 -0.188 0.000 2.145 182 Y HA -0.151 4.398 4.550 -0.001 0.000 0.286 182 Y C 2.299 178.081 175.900 -0.196 0.000 1.145 182 Y CA 2.228 60.175 58.100 -0.255 0.000 1.148 182 Y CB -0.973 37.471 38.460 -0.027 0.000 0.981 182 Y HN 0.292 nan 8.280 nan 0.000 0.507 183 E N -0.366 119.598 120.200 -0.393 0.000 2.153 183 E HA -0.158 4.192 4.350 -0.001 0.000 0.194 183 E C 2.371 178.787 176.600 -0.307 0.000 0.988 183 E CA 0.855 57.021 56.400 -0.389 0.000 0.811 183 E CB -0.474 29.090 29.700 -0.228 0.000 0.746 183 E HN 0.671 nan 8.360 nan 0.000 0.466 184 G N 2.094 110.726 108.800 -0.281 0.000 2.433 184 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.216 184 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.216 184 G C 1.719 176.371 174.900 -0.412 0.000 1.186 184 G CA 1.028 45.995 45.100 -0.221 0.000 0.779 184 G HN 0.358 nan 8.290 nan 0.000 0.543 185 I N -0.999 119.113 120.570 -0.762 0.000 2.546 185 I HA 0.060 4.229 4.170 -0.001 0.000 0.255 185 I C 2.214 178.116 176.117 -0.359 0.000 1.163 185 I CA 1.671 62.449 61.300 -0.869 0.000 1.457 185 I CB -0.311 37.141 38.000 -0.914 0.000 1.092 185 I HN 0.083 nan 8.210 nan 0.000 0.434 186 N N 1.401 119.889 118.700 -0.353 0.000 2.171 186 N HA -0.137 4.602 4.740 -0.001 0.000 0.184 186 N C 1.675 177.145 175.510 -0.067 0.000 1.021 186 N CA 1.461 54.364 53.050 -0.245 0.000 0.854 186 N CB -0.337 37.879 38.487 -0.452 0.000 0.994 186 N HN 0.262 nan 8.380 nan 0.000 0.426 187 F N 0.850 120.689 119.950 -0.186 0.000 2.161 187 F HA -0.001 4.526 4.527 -0.001 0.000 0.300 187 F C 2.321 178.189 175.800 0.114 0.000 1.089 187 F CA 1.187 59.180 58.000 -0.013 0.000 1.282 187 F CB -0.714 38.322 39.000 0.061 0.000 1.010 187 F HN 0.137 nan 8.300 nan 0.000 0.485 188 A N -0.318 122.665 122.820 0.272 0.000 1.930 188 A HA 0.005 4.325 4.320 -0.001 0.000 0.217 188 A C 2.557 180.236 177.584 0.158 0.000 1.175 188 A CA 1.583 53.784 52.037 0.273 0.000 0.627 188 A CB -1.514 17.751 19.000 0.441 0.000 0.815 188 A HN 0.395 nan 8.150 nan 0.000 0.443 189 G N -0.429 108.410 108.800 0.065 0.000 2.404 189 G HA2 0.046 4.005 3.960 -0.001 0.000 0.215 189 G HA3 0.046 4.005 3.960 -0.001 0.000 0.215 189 G C 1.767 176.635 174.900 -0.053 0.000 1.174 189 G CA 1.341 46.446 45.100 0.008 0.000 0.780 189 G HN 0.749 nan 8.290 nan 0.000 0.537 190 A N 0.433 123.162 122.820 -0.151 0.000 1.908 190 A HA 0.074 4.394 4.320 -0.001 0.000 0.218 190 A C 1.977 179.347 177.584 -0.356 0.000 1.181 190 A CA 1.340 53.177 52.037 -0.334 0.000 0.627 190 A CB -0.515 18.133 19.000 -0.586 0.000 0.818 190 A HN 0.312 nan 8.150 nan 0.000 0.445 191 F N -0.487 119.416 119.950 -0.078 0.000 2.797 191 F HA 0.203 4.730 4.527 -0.001 0.000 0.302 191 F C 0.640 176.419 175.800 -0.034 0.000 1.130 191 F CA 0.355 58.321 58.000 -0.057 0.000 1.387 191 F CB -0.194 38.781 39.000 -0.041 0.000 1.107 191 F HN 0.147 nan 8.300 nan 0.000 0.577 192 K N 0.206 120.665 120.400 0.099 0.000 3.278 192 K HA -0.186 4.134 4.320 -0.001 0.000 0.270 192 K C 0.111 176.752 176.600 0.068 0.000 0.955 192 K CA 0.281 56.605 56.287 0.061 0.000 0.723 192 K CB -1.639 30.880 32.500 0.032 0.000 1.382 192 K HN 0.256 nan 8.250 nan 0.000 0.461 193 A N 1.670 124.543 122.820 0.088 0.000 2.316 193 A HA 0.425 4.745 4.320 -0.001 0.000 0.284 193 A C -1.801 175.773 177.584 -0.016 0.000 1.115 193 A CA -1.372 50.689 52.037 0.040 0.000 0.812 193 A CB 0.279 19.314 19.000 0.058 0.000 1.064 193 A HN 0.122 nan 8.150 nan 0.000 0.489 194 P HA 0.256 nan 4.420 nan 0.000 0.226 194 P C -0.465 176.733 177.300 -0.170 0.000 1.783 194 P CA 0.540 63.584 63.100 -0.095 0.000 0.980 194 P CB -0.161 31.491 31.700 -0.080 0.000 1.967 195 A N 2.591 125.268 122.820 -0.239 0.000 2.342 195 A HA 0.668 4.987 4.320 -0.001 0.000 0.323 195 A C -0.249 176.973 177.584 -0.603 0.000 1.125 195 A CA -0.882 50.856 52.037 -0.498 0.000 0.785 195 A CB 0.989 19.554 19.000 -0.725 0.000 1.221 195 A HN 0.279 nan 8.150 nan 0.000 0.463 196 I N 2.708 122.898 120.570 -0.633 0.000 2.371 196 I HA 0.269 4.439 4.170 -0.001 0.000 0.282 196 I C -1.230 174.519 176.117 -0.613 0.000 1.031 196 I CA -0.141 60.871 61.300 -0.479 0.000 1.180 196 I CB 0.604 38.410 38.000 -0.322 0.000 1.336 196 I HN 0.503 nan 8.210 nan 0.000 0.467 197 F N 5.770 125.569 119.950 -0.252 0.000 2.410 197 F HA 0.425 4.951 4.527 -0.001 0.000 0.348 197 F C 0.316 176.043 175.800 -0.122 0.000 1.106 197 F CA -0.573 57.240 58.000 -0.311 0.000 1.163 197 F CB 1.087 39.905 39.000 -0.302 0.000 1.129 197 F HN 0.025 nan 8.300 nan 0.000 0.516 198 V N 4.373 124.315 119.914 0.046 0.000 2.540 198 V HA 0.505 4.624 4.120 -0.001 0.000 0.302 198 V C -0.689 175.570 176.094 0.276 0.000 1.035 198 V CA -0.837 61.502 62.300 0.065 0.000 0.873 198 V CB 2.102 33.782 31.823 -0.238 0.000 0.992 198 V HN 0.466 nan 8.190 nan 0.000 0.428 199 V N 5.095 125.160 119.914 0.251 0.000 2.378 199 V HA 0.386 4.506 4.120 -0.001 0.000 0.288 199 V C -0.282 175.897 176.094 0.141 0.000 1.016 199 V CA -0.601 61.819 62.300 0.200 0.000 0.840 199 V CB 1.658 33.566 31.823 0.141 0.000 0.994 199 V HN 0.939 nan 8.190 nan 0.000 0.431 200 Q N 3.652 123.533 119.800 0.134 0.000 2.390 200 Q HA 0.322 4.662 4.340 -0.001 0.000 0.249 200 Q C -0.209 175.826 176.000 0.058 0.000 0.996 200 Q CA -0.331 55.535 55.803 0.104 0.000 0.899 200 Q CB 0.924 29.726 28.738 0.107 0.000 1.216 200 Q HN 0.587 nan 8.270 nan 0.000 0.465 201 N N 2.854 121.583 118.700 0.049 0.000 2.558 201 N HA 0.026 4.765 4.740 -0.001 0.000 0.233 201 N C -0.486 175.051 175.510 0.045 0.000 1.038 201 N CA -0.351 52.715 53.050 0.026 0.000 0.934 201 N CB 0.477 38.968 38.487 0.007 0.000 1.175 201 N HN 0.515 nan 8.380 nan 0.000 0.512 202 N N 2.765 121.501 118.700 0.061 0.000 2.279 202 N HA 0.144 4.883 4.740 -0.001 0.000 0.226 202 N C 0.089 175.683 175.510 0.139 0.000 1.126 202 N CA -0.298 52.821 53.050 0.114 0.000 0.846 202 N CB 0.266 38.794 38.487 0.068 0.000 1.050 202 N HN 0.368 nan 8.380 nan 0.000 0.502 203 R N -2.309 118.189 120.500 -0.004 0.000 3.749 203 R HA -0.171 4.169 4.340 -0.001 0.000 0.476 203 R C -1.046 174.968 176.300 -0.476 0.000 0.814 203 R CA 1.076 57.031 56.100 -0.242 0.000 1.494 203 R CB -2.210 27.903 30.300 -0.311 0.000 2.164 203 R HN 0.363 nan 8.270 nan 0.000 0.473 204 F N -0.474 119.518 119.950 0.069 0.000 2.613 204 F HA 0.676 5.203 4.527 0.000 0.000 0.314 204 F C -0.086 175.737 175.800 0.039 0.000 1.075 204 F CA -0.598 57.429 58.000 0.044 0.000 0.945 204 F CB 1.819 40.847 39.000 0.047 0.000 1.310 204 F HN -0.005 nan 8.300 nan 0.000 0.467 205 A N 3.154 126.122 122.820 0.246 0.000 2.709 205 A HA 0.758 5.077 4.320 -0.001 0.000 0.332 205 A C 0.250 177.835 177.584 0.003 0.000 1.241 205 A CA -0.353 51.765 52.037 0.134 0.000 0.782 205 A CB -0.472 18.575 19.000 0.078 0.000 1.109 205 A HN 0.798 nan 8.150 nan 0.000 0.472 206 I N -0.147 120.311 120.570 -0.186 0.000 4.907 206 I HA -0.422 3.748 4.170 -0.001 0.000 0.039 206 I C 1.984 177.935 176.117 -0.277 0.000 0.640 206 I CA 1.805 62.664 61.300 -0.735 0.000 0.203 206 I CB -0.943 36.749 38.000 -0.513 0.000 0.325 206 I HN 0.802 nan 8.210 nan 0.000 0.151 207 S N -0.269 115.315 115.700 -0.195 0.000 2.540 207 S HA 0.180 4.650 4.470 -0.001 0.000 0.218 207 S C 0.370 174.993 174.600 0.038 0.000 0.977 207 S CA 0.319 58.429 58.200 -0.151 0.000 0.918 207 S CB 0.055 63.170 63.200 -0.142 0.000 0.806 207 S HN 0.523 nan 8.310 nan 0.000 0.496 208 T N 6.087 120.702 114.554 0.101 0.000 2.743 208 T HA 0.411 4.761 4.350 -0.001 0.000 0.293 208 T C -2.718 172.135 174.700 0.255 0.000 0.945 208 T CA -1.327 60.859 62.100 0.143 0.000 1.030 208 T CB 1.378 70.281 68.868 0.058 0.000 0.912 208 T HN 0.293 nan 8.240 nan 0.000 0.483 209 P HA 0.077 nan 4.420 nan 0.000 0.271 209 P C 1.094 178.356 177.300 -0.063 0.000 1.216 209 P CA -0.317 62.792 63.100 0.016 0.000 0.776 209 P CB 1.050 32.762 31.700 0.021 0.000 0.881 210 V N 2.506 122.326 119.914 -0.158 0.000 3.284 210 V HA -0.191 3.928 4.120 -0.001 0.000 0.273 210 V C 1.866 177.905 176.094 -0.092 0.000 1.178 210 V CA 1.856 64.088 62.300 -0.113 0.000 1.177 210 V CB -1.078 30.665 31.823 -0.133 0.000 0.793 210 V HN 0.543 nan 8.190 nan 0.000 0.536 211 E N -0.331 119.818 120.200 -0.085 0.000 2.250 211 E HA -0.118 4.232 4.350 -0.001 0.000 0.192 211 E C 1.798 178.371 176.600 -0.044 0.000 0.986 211 E CA 0.483 56.845 56.400 -0.062 0.000 0.849 211 E CB -0.225 29.441 29.700 -0.056 0.000 0.797 211 E HN 0.571 nan 8.360 nan 0.000 0.482 212 K N 0.348 120.728 120.400 -0.032 0.000 2.400 212 K HA 0.022 4.341 4.320 -0.001 0.000 0.194 212 K C 1.984 178.565 176.600 -0.031 0.000 1.033 212 K CA 0.255 56.529 56.287 -0.022 0.000 1.021 212 K CB 0.252 32.750 32.500 -0.004 0.000 0.808 212 K HN -0.083 nan 8.250 nan 0.000 0.505 213 Q N 0.505 120.280 119.800 -0.042 0.000 1.994 213 Q HA -0.013 4.327 4.340 -0.001 0.000 0.198 213 Q C 0.554 176.516 176.000 -0.064 0.000 0.976 213 Q CA 1.177 56.947 55.803 -0.055 0.000 0.828 213 Q CB 0.425 29.121 28.738 -0.070 0.000 0.894 213 Q HN 0.111 nan 8.270 nan 0.000 0.432 214 T N -2.133 112.380 114.554 -0.067 0.000 2.889 214 T HA 0.392 4.741 4.350 -0.001 0.000 0.315 214 T C -0.413 174.250 174.700 -0.061 0.000 1.291 214 T CA -0.226 61.834 62.100 -0.068 0.000 1.028 214 T CB 1.157 69.977 68.868 -0.081 0.000 1.235 214 T HN 0.042 nan 8.240 nan 0.000 0.491 215 V N 1.477 121.357 119.914 -0.058 0.000 3.415 215 V HA 0.745 4.865 4.120 -0.001 0.000 0.325 215 V C 0.803 176.867 176.094 -0.050 0.000 1.313 215 V CA 0.170 62.439 62.300 -0.051 0.000 1.228 215 V CB -0.905 30.889 31.823 -0.048 0.000 1.131 215 V HN 0.929 nan 8.190 nan 0.000 0.433 216 A N 1.059 123.845 122.820 -0.057 0.000 2.362 216 A HA 0.494 4.814 4.320 -0.001 0.000 0.276 216 A C 1.395 178.949 177.584 -0.051 0.000 1.153 216 A CA -0.486 51.517 52.037 -0.057 0.000 0.813 216 A CB 0.513 19.470 19.000 -0.073 0.000 1.081 216 A HN 0.294 nan 8.150 nan 0.000 0.507 217 K N 0.883 121.263 120.400 -0.034 0.000 2.127 217 K HA -0.135 4.184 4.320 -0.001 0.000 0.208 217 K C 0.984 177.568 176.600 -0.027 0.000 1.047 217 K CA 2.106 58.381 56.287 -0.019 0.000 0.927 217 K CB -0.654 31.851 32.500 0.009 0.000 0.716 217 K HN 0.946 nan 8.250 nan 0.000 0.450 218 T N -3.549 110.972 114.554 -0.055 0.000 2.883 218 T HA 0.502 4.852 4.350 -0.001 0.000 0.296 218 T C 1.149 175.781 174.700 -0.113 0.000 1.117 218 T CA -0.927 61.130 62.100 -0.071 0.000 1.006 218 T CB 1.515 70.338 68.868 -0.074 0.000 1.191 218 T HN -0.100 nan 8.240 nan 0.000 0.508 219 L N 0.741 121.908 121.223 -0.094 0.000 2.202 219 L HA 0.219 4.558 4.340 -0.001 0.000 0.205 219 L C 3.119 179.931 176.870 -0.096 0.000 1.083 219 L CA 0.916 55.702 54.840 -0.090 0.000 0.790 219 L CB -0.837 41.177 42.059 -0.074 0.000 0.942 219 L HN 0.939 nan 8.230 nan 0.000 0.452 220 A N 0.910 123.656 122.820 -0.124 0.000 1.986 220 A HA -0.260 4.059 4.320 -0.001 0.000 0.220 220 A C 2.163 179.422 177.584 -0.543 0.000 1.171 220 A CA 1.832 53.766 52.037 -0.171 0.000 0.640 220 A CB -0.608 18.364 19.000 -0.047 0.000 0.811 220 A HN 0.670 nan 8.150 nan 0.000 0.451 221 Q N -0.457 118.850 119.800 -0.823 0.000 2.515 221 Q HA -0.029 4.310 4.340 -0.001 0.000 0.212 221 Q C 1.299 177.079 176.000 -0.368 0.000 0.970 221 Q CA 1.210 56.392 55.803 -1.035 0.000 0.941 221 Q CB -0.304 28.006 28.738 -0.713 0.000 0.998 221 Q HN 0.618 nan 8.270 nan 0.000 0.518 222 K N 0.540 120.833 120.400 -0.177 0.000 2.365 222 K HA 0.034 4.353 4.320 -0.001 0.000 0.199 222 K C 1.892 178.509 176.600 0.027 0.000 1.045 222 K CA 0.713 57.001 56.287 0.002 0.000 0.962 222 K CB 0.028 32.635 32.500 0.178 0.000 0.759 222 K HN 0.334 nan 8.250 nan 0.000 0.469 223 A N 0.949 123.764 122.820 -0.009 0.000 2.121 223 A HA -0.078 4.241 4.320 -0.001 0.000 0.218 223 A C 2.156 179.781 177.584 0.069 0.000 1.154 223 A CA 0.934 52.993 52.037 0.037 0.000 0.679 223 A CB -0.370 18.684 19.000 0.091 0.000 0.795 223 A HN 0.054 nan 8.150 nan 0.000 0.458 224 V N -0.313 119.641 119.914 0.067 0.000 2.427 224 V HA -0.239 3.880 4.120 -0.001 0.000 0.248 224 V C 3.006 179.145 176.094 0.076 0.000 1.051 224 V CA 1.763 64.123 62.300 0.098 0.000 1.048 224 V CB -1.097 30.788 31.823 0.104 0.000 0.666 224 V HN 0.603 nan 8.190 nan 0.000 0.456 225 A N 0.042 122.906 122.820 0.073 0.000 1.933 225 A HA -0.086 4.234 4.320 -0.001 0.000 0.218 225 A C 2.343 180.029 177.584 0.169 0.000 1.175 225 A CA 1.998 54.102 52.037 0.111 0.000 0.628 225 A CB -0.587 18.468 19.000 0.092 0.000 0.814 225 A HN 0.570 nan 8.150 nan 0.000 0.444 226 A N -2.001 120.889 122.820 0.117 0.000 2.067 226 A HA 0.381 4.700 4.320 -0.001 0.000 0.217 226 A C 1.963 179.558 177.584 0.018 0.000 1.156 226 A CA 1.382 53.435 52.037 0.028 0.000 0.683 226 A CB -0.848 18.114 19.000 -0.063 0.000 0.808 226 A HN 1.920 nan 8.150 nan 0.000 0.455 227 G N -0.549 108.278 108.800 0.045 0.000 2.136 227 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.242 227 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.242 227 G C 0.216 175.141 174.900 0.041 0.000 0.989 227 G CA 0.440 45.565 45.100 0.042 0.000 0.682 227 G HN 1.381 nan 8.290 nan 0.000 0.522 228 I N -2.695 117.906 120.570 0.052 0.000 2.822 228 I HA 0.814 4.984 4.170 -0.001 0.000 0.312 228 I C -2.316 173.859 176.117 0.096 0.000 1.011 228 I CA -3.288 58.048 61.300 0.059 0.000 1.105 228 I CB 1.447 39.481 38.000 0.056 0.000 1.291 228 I HN -0.151 nan 8.210 nan 0.000 0.474 229 P HA 0.218 nan 4.420 nan 0.000 0.264 229 P C -0.409 176.988 177.300 0.161 0.000 1.193 229 P CA 0.104 63.261 63.100 0.095 0.000 0.763 229 P CB 0.609 32.333 31.700 0.040 0.000 0.810 230 G N 2.307 111.277 108.800 0.283 0.000 2.481 230 G HA2 0.772 4.731 3.960 -0.001 0.000 0.315 230 G HA3 0.772 4.731 3.960 -0.001 0.000 0.315 230 G C -1.338 173.777 174.900 0.358 0.000 1.231 230 G CA -0.623 44.719 45.100 0.403 0.000 0.968 230 G HN 0.413 nan 8.290 nan 0.000 0.482 231 I N 0.610 121.341 120.570 0.269 0.000 2.571 231 I HA 0.225 4.394 4.170 -0.001 0.000 0.286 231 I C -0.519 175.715 176.117 0.195 0.000 1.134 231 I CA -0.549 60.863 61.300 0.188 0.000 1.052 231 I CB 2.471 40.493 38.000 0.037 0.000 1.237 231 I HN 0.460 nan 8.210 nan 0.000 0.435 232 Q N 6.331 126.271 119.800 0.233 0.000 2.256 232 Q HA 0.691 5.031 4.340 -0.001 0.000 0.254 232 Q C -1.208 174.917 176.000 0.209 0.000 0.916 232 Q CA -0.595 55.325 55.803 0.194 0.000 0.932 232 Q CB 2.012 30.866 28.738 0.194 0.000 1.207 232 Q HN 0.615 nan 8.270 nan 0.000 0.426 233 V N 0.456 120.483 119.914 0.187 0.000 3.040 233 V HA 0.410 4.529 4.120 -0.001 0.000 0.312 233 V C -0.588 175.588 176.094 0.138 0.000 1.115 233 V CA -1.187 61.245 62.300 0.221 0.000 0.998 233 V CB 1.896 33.882 31.823 0.272 0.000 1.042 233 V HN 0.845 nan 8.190 nan 0.000 0.433 234 D N 2.234 122.695 120.400 0.101 0.000 2.348 234 D HA 0.177 4.817 4.640 -0.001 0.000 0.259 234 D C 1.297 177.633 176.300 0.060 0.000 1.296 234 D CA 0.880 54.912 54.000 0.053 0.000 0.931 234 D CB 1.274 42.077 40.800 0.005 0.000 1.067 234 D HN 0.981 nan 8.370 nan 0.000 0.503 235 G N 3.671 112.510 108.800 0.065 0.000 2.708 235 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.210 235 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.210 235 G C 1.178 176.101 174.900 0.039 0.000 1.141 235 G CA 0.147 45.284 45.100 0.062 0.000 0.788 235 G HN 0.474 nan 8.290 nan 0.000 0.531 236 M N 0.207 119.827 119.600 0.032 0.000 2.333 236 M HA 0.190 4.669 4.480 -0.001 0.000 0.257 236 M C -0.188 176.112 176.300 -0.000 0.000 1.078 236 M CA -0.042 55.272 55.300 0.023 0.000 1.005 236 M CB 0.466 33.096 32.600 0.049 0.000 1.444 236 M HN 0.030 nan 8.290 nan 0.000 0.496 237 D N 1.984 122.381 120.400 -0.006 0.000 2.456 237 D HA 0.239 4.879 4.640 -0.001 0.000 0.219 237 D C -1.979 174.293 176.300 -0.047 0.000 1.126 237 D CA -2.015 51.967 54.000 -0.030 0.000 0.890 237 D CB 1.784 42.558 40.800 -0.044 0.000 1.025 237 D HN -0.074 nan 8.370 nan 0.000 0.511 238 P HA -0.165 nan 4.420 nan 0.000 0.216 238 P C 1.649 178.902 177.300 -0.077 0.000 1.154 238 P CA 1.055 64.020 63.100 -0.224 0.000 0.865 238 P CB 0.298 31.594 31.700 -0.674 0.000 0.789 239 L N -1.543 119.652 121.223 -0.046 0.000 2.027 239 L HA -0.149 4.191 4.340 -0.001 0.000 0.206 239 L C 2.495 179.449 176.870 0.139 0.000 1.074 239 L CA 1.601 56.454 54.840 0.023 0.000 0.745 239 L CB -1.299 40.707 42.059 -0.088 0.000 0.898 239 L HN -0.038 nan 8.230 nan 0.000 0.433 240 A N 0.145 123.009 122.820 0.074 0.000 1.845 240 A HA -0.168 4.151 4.320 -0.001 0.000 0.215 240 A C 2.337 180.116 177.584 0.324 0.000 1.195 240 A CA 1.943 54.093 52.037 0.188 0.000 0.616 240 A CB -0.995 17.999 19.000 -0.011 0.000 0.832 240 A HN 0.162 nan 8.150 nan 0.000 0.443 241 V N -1.156 118.878 119.914 0.200 0.000 2.278 241 V HA -0.345 3.774 4.120 -0.001 0.000 0.251 241 V C 2.402 178.603 176.094 0.179 0.000 1.062 241 V CA 2.458 64.862 62.300 0.174 0.000 1.038 241 V CB -1.164 30.732 31.823 0.121 0.000 0.646 241 V HN 0.713 nan 8.190 nan 0.000 0.447 242 Y N 1.316 121.670 120.300 0.090 0.000 2.145 242 Y HA -0.218 4.331 4.550 -0.001 0.000 0.286 242 Y C 2.394 178.354 175.900 0.100 0.000 1.145 242 Y CA 1.713 59.871 58.100 0.097 0.000 1.148 242 Y CB -0.597 37.926 38.460 0.105 0.000 0.981 242 Y HN 0.141 nan 8.280 nan 0.000 0.507 243 A N 0.467 123.488 122.820 0.336 0.000 1.933 243 A HA -0.111 4.209 4.320 -0.001 0.000 0.218 243 A C 2.395 179.995 177.584 0.027 0.000 1.175 243 A CA 1.878 54.057 52.037 0.237 0.000 0.628 243 A CB -1.462 17.781 19.000 0.406 0.000 0.814 243 A HN 0.630 nan 8.150 nan 0.000 0.444 244 A N -0.707 122.136 122.820 0.038 0.000 1.898 244 A HA 0.042 4.362 4.320 -0.001 0.000 0.216 244 A C 2.204 179.727 177.584 -0.102 0.000 1.181 244 A CA 1.684 53.669 52.037 -0.088 0.000 0.620 244 A CB -0.837 18.157 19.000 -0.010 0.000 0.819 244 A HN 0.371 nan 8.150 nan 0.000 0.442 245 V N -0.026 119.825 119.914 -0.104 0.000 2.427 245 V HA -0.181 3.938 4.120 -0.001 0.000 0.248 245 V C 2.535 178.494 176.094 -0.225 0.000 1.051 245 V CA 2.296 64.503 62.300 -0.155 0.000 1.048 245 V CB -0.523 31.213 31.823 -0.145 0.000 0.666 245 V HN 0.521 nan 8.190 nan 0.000 0.456 246 K N 0.937 121.145 120.400 -0.321 0.000 2.097 246 K HA -0.042 4.278 4.320 -0.001 0.000 0.205 246 K C 2.083 178.578 176.600 -0.174 0.000 1.050 246 K CA 1.572 57.666 56.287 -0.322 0.000 0.938 246 K CB -0.661 31.587 32.500 -0.420 0.000 0.718 246 K HN 0.410 nan 8.250 nan 0.000 0.442 247 A N 0.226 122.961 122.820 -0.141 0.000 1.930 247 A HA -0.004 4.315 4.320 -0.001 0.000 0.217 247 A C 2.309 179.830 177.584 -0.105 0.000 1.175 247 A CA 1.805 53.777 52.037 -0.110 0.000 0.627 247 A CB -0.868 18.057 19.000 -0.125 0.000 0.815 247 A HN 0.352 nan 8.150 nan 0.000 0.443 248 A N -0.356 122.394 122.820 -0.116 0.000 1.930 248 A HA -0.136 4.183 4.320 -0.001 0.000 0.217 248 A C 2.243 179.760 177.584 -0.110 0.000 1.175 248 A CA 1.642 53.616 52.037 -0.104 0.000 0.627 248 A CB -0.450 18.484 19.000 -0.109 0.000 0.815 248 A HN 0.536 nan 8.150 nan 0.000 0.443 249 R N -0.241 120.183 120.500 -0.128 0.000 2.092 249 R HA -0.142 4.197 4.340 -0.001 0.000 0.231 249 R C 2.212 178.456 176.300 -0.093 0.000 1.119 249 R CA 1.579 57.606 56.100 -0.121 0.000 0.970 249 R CB -0.238 29.979 30.300 -0.139 0.000 0.864 249 R HN 0.750 nan 8.270 nan 0.000 0.440 250 E N 0.614 120.762 120.200 -0.087 0.000 2.017 250 E HA -0.277 4.073 4.350 -0.001 0.000 0.193 250 E C 2.106 178.672 176.600 -0.055 0.000 0.997 250 E CA 1.256 57.618 56.400 -0.064 0.000 0.804 250 E CB -0.176 29.490 29.700 -0.057 0.000 0.757 250 E HN 0.243 nan 8.360 nan 0.000 0.448 251 R N 0.115 120.581 120.500 -0.058 0.000 2.127 251 R HA -0.174 4.166 4.340 -0.001 0.000 0.238 251 R C 2.102 178.374 176.300 -0.046 0.000 1.134 251 R CA 1.380 57.451 56.100 -0.048 0.000 0.975 251 R CB -0.247 30.024 30.300 -0.048 0.000 0.865 251 R HN 0.251 nan 8.270 nan 0.000 0.447 252 A N 1.803 124.587 122.820 -0.060 0.000 1.843 252 A HA -0.072 4.247 4.320 -0.001 0.000 0.213 252 A C 2.157 179.708 177.584 -0.054 0.000 1.202 252 A CA 1.204 53.204 52.037 -0.062 0.000 0.607 252 A CB -0.615 18.331 19.000 -0.089 0.000 0.847 252 A HN 0.528 nan 8.150 nan 0.000 0.445 253 I N -2.700 117.836 120.570 -0.057 0.000 2.800 253 I HA -0.132 4.038 4.170 -0.001 0.000 0.266 253 I C 0.733 176.828 176.117 -0.036 0.000 1.249 253 I CA 1.445 62.717 61.300 -0.047 0.000 1.458 253 I CB -0.480 37.492 38.000 -0.047 0.000 1.093 253 I HN 0.098 nan 8.210 nan 0.000 0.466 254 N N 1.601 120.281 118.700 -0.034 0.000 2.268 254 N HA 0.132 4.871 4.740 -0.001 0.000 0.204 254 N C 1.428 176.925 175.510 -0.022 0.000 1.124 254 N CA 0.887 53.921 53.050 -0.026 0.000 0.838 254 N CB 0.887 39.359 38.487 -0.025 0.000 0.994 254 N HN 0.639 nan 8.380 nan 0.000 0.489 255 G N 1.301 110.086 108.800 -0.024 0.000 2.168 255 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.263 255 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.263 255 G C 0.721 175.613 174.900 -0.013 0.000 0.977 255 G CA 0.379 45.469 45.100 -0.017 0.000 0.659 255 G HN 0.468 nan 8.290 nan 0.000 0.533 256 E N 0.200 120.389 120.200 -0.018 0.000 2.511 256 E HA 0.377 4.726 4.350 -0.001 0.000 0.196 256 E C 1.637 178.231 176.600 -0.009 0.000 1.066 256 E CA 0.449 56.841 56.400 -0.014 0.000 0.871 256 E CB 0.081 29.770 29.700 -0.019 0.000 0.863 256 E HN 1.521 nan 8.360 nan 0.000 0.520 257 G N 1.741 110.535 108.800 -0.010 0.000 2.466 257 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.316 257 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.316 257 G C -2.975 171.921 174.900 -0.007 0.000 1.270 257 G CA -0.716 44.385 45.100 0.002 0.000 0.982 257 G HN -0.027 nan 8.290 nan 0.000 0.506 258 P HA 0.632 nan 4.420 nan 0.000 0.285 258 P C -0.792 176.545 177.300 0.062 0.000 1.280 258 P CA -0.123 62.993 63.100 0.028 0.000 0.862 258 P CB 2.083 33.868 31.700 0.142 0.000 1.153 259 T N 1.038 115.626 114.554 0.057 0.000 2.900 259 T HA 0.429 4.778 4.350 -0.001 0.000 0.295 259 T C -0.763 174.025 174.700 0.146 0.000 1.044 259 T CA -0.414 61.732 62.100 0.077 0.000 0.995 259 T CB 1.108 69.983 68.868 0.011 0.000 1.072 259 T HN 0.262 nan 8.240 nan 0.000 0.473 260 L N 3.095 124.414 121.223 0.161 0.000 2.295 260 L HA 0.693 5.033 4.340 -0.001 0.000 0.285 260 L C -1.288 175.673 176.870 0.152 0.000 1.035 260 L CA -0.573 54.385 54.840 0.197 0.000 0.806 260 L CB 0.470 42.635 42.059 0.176 0.000 1.214 260 L HN 0.638 nan 8.230 nan 0.000 0.426 261 I N 5.037 125.693 120.570 0.144 0.000 2.448 261 I HA 0.335 4.505 4.170 -0.001 0.000 0.281 261 I C -0.410 175.786 176.117 0.133 0.000 1.027 261 I CA -0.489 60.878 61.300 0.111 0.000 1.111 261 I CB 1.644 39.677 38.000 0.056 0.000 1.236 261 I HN 0.637 nan 8.210 nan 0.000 0.452 262 E N 5.735 126.014 120.200 0.131 0.000 2.227 262 E HA 0.381 4.730 4.350 -0.001 0.000 0.282 262 E C -0.665 176.003 176.600 0.112 0.000 1.015 262 E CA -0.445 56.025 56.400 0.116 0.000 0.823 262 E CB 1.302 31.053 29.700 0.085 0.000 1.081 262 E HN 0.594 nan 8.360 nan 0.000 0.396 263 T N 2.449 117.067 114.554 0.106 0.000 2.779 263 T HA 0.410 4.759 4.350 -0.001 0.000 0.280 263 T C -0.002 174.745 174.700 0.080 0.000 0.987 263 T CA -0.887 61.274 62.100 0.102 0.000 0.966 263 T CB 0.591 69.526 68.868 0.111 0.000 0.933 263 T HN 0.394 nan 8.240 nan 0.000 0.442 264 L N 4.458 125.725 121.223 0.073 0.000 2.302 264 L HA 0.473 4.812 4.340 -0.001 0.000 0.285 264 L C 0.603 177.513 176.870 0.066 0.000 1.090 264 L CA -0.823 54.052 54.840 0.058 0.000 0.866 264 L CB -0.434 41.653 42.059 0.048 0.000 1.244 264 L HN 0.922 nan 8.230 nan 0.000 0.435 265 C N 0.814 120.160 119.300 0.077 0.000 3.157 265 C HA 0.802 5.261 4.460 -0.001 0.000 0.368 265 C C -0.617 174.483 174.990 0.183 0.000 1.623 265 C CA -1.209 57.864 59.018 0.092 0.000 1.530 265 C CB 1.878 29.645 27.740 0.045 0.000 2.152 265 C HN 0.583 nan 8.230 nan 0.000 0.456 266 F N 0.309 120.207 119.950 -0.087 0.000 2.615 266 F HA 0.625 5.151 4.527 -0.002 0.000 0.312 266 F C -0.250 175.360 175.800 -0.317 0.000 1.119 266 F CA -0.571 57.362 58.000 -0.113 0.000 0.979 266 F CB 1.297 40.269 39.000 -0.047 0.000 1.266 266 F HN 0.732 nan 8.300 nan 0.000 0.444 267 R N 3.049 123.015 120.500 -0.890 0.000 2.607 267 R HA 0.409 4.748 4.340 -0.001 0.000 0.261 267 R C -1.208 174.535 176.300 -0.929 0.000 1.051 267 R CA -0.713 54.910 56.100 -0.794 0.000 1.110 267 R CB 1.006 31.053 30.300 -0.422 0.000 1.158 267 R HN 0.631 nan 8.270 nan 0.000 0.543 268 Y N -0.929 119.227 120.300 -0.239 0.000 2.713 268 Y HA 0.388 4.938 4.550 -0.001 0.000 0.269 268 Y C 0.642 176.489 175.900 -0.088 0.000 1.106 268 Y CA -0.633 57.385 58.100 -0.136 0.000 1.174 268 Y CB 1.122 39.571 38.460 -0.018 0.000 1.186 268 Y HN 0.738 nan 8.280 nan 0.000 0.555 269 G N -0.462 108.325 108.800 -0.022 0.000 3.022 269 G HA2 0.537 4.497 3.960 -0.001 0.000 0.284 269 G HA3 0.537 4.497 3.960 -0.001 0.000 0.284 269 G C -1.967 172.916 174.900 -0.028 0.000 1.375 269 G CA -0.414 44.685 45.100 -0.003 0.000 0.902 269 G HN 0.007 nan 8.290 nan 0.000 0.538 270 P HA 0.175 nan 4.420 nan 0.000 0.206 270 P C 0.975 178.311 177.300 0.060 0.000 1.212 270 P CA 2.811 65.914 63.100 0.005 0.000 0.919 270 P CB 0.030 nan 31.700 nan 0.000 0.755 271 H N -4.645 114.381 119.070 -0.074 0.000 3.912 271 H HA 0.448 5.003 4.556 -0.001 0.000 0.113 271 H C 0.465 175.739 175.328 -0.091 0.000 1.260 271 H CA 2.296 58.301 56.048 -0.072 0.000 1.104 271 H CB 0.408 30.135 29.762 -0.059 0.000 0.915 271 H HN 0.753 nan 8.280 nan 0.000 0.186 278 P HA 0.031 nan 4.420 nan 0.000 0.269 278 P C -0.127 177.126 177.300 -0.077 0.000 1.461 278 P CA 0.161 63.196 63.100 -0.109 0.000 0.809 278 P CB -0.249 31.388 31.700 -0.105 0.000 1.503 289 E N -0.057 120.162 120.200 0.032 0.000 2.021 289 E HA 0.242 4.591 4.350 -0.001 0.000 0.191 289 E C 1.873 178.472 176.600 -0.001 0.000 0.971 289 E CA 1.698 58.095 56.400 -0.005 0.000 0.825 289 E CB -1.135 28.538 29.700 -0.045 0.000 0.788 289 E HN 1.992 nan 8.360 nan 0.000 0.460 290 W N 0.936 122.218 121.300 -0.031 0.000 3.278 290 W HA 0.637 5.296 4.660 -0.001 0.000 0.375 290 W C 1.856 178.509 176.519 0.222 0.000 1.110 290 W CA 0.448 57.807 57.345 0.024 0.000 1.814 290 W CB -1.046 28.305 29.460 -0.180 0.000 0.899 290 W HN 0.721 nan 8.180 nan 0.000 0.774 291 A N 0.414 123.310 122.820 0.126 0.000 1.924 291 A HA 0.261 4.581 4.320 -0.001 0.000 0.211 291 A C 2.077 179.704 177.584 0.071 0.000 1.198 291 A CA 1.812 53.888 52.037 0.064 0.000 0.657 291 A CB -0.756 18.223 19.000 -0.036 0.000 0.852 291 A HN 0.757 nan 8.150 nan 0.000 0.454 292 K N -0.258 120.175 120.400 0.056 0.000 2.442 292 K HA 0.067 4.386 4.320 -0.001 0.000 0.198 292 K C 1.999 178.643 176.600 0.073 0.000 1.042 292 K CA 1.940 58.258 56.287 0.051 0.000 0.958 292 K CB -1.369 31.151 32.500 0.034 0.000 0.766 292 K HN 0.678 nan 8.250 nan 0.000 0.474 293 K N 1.387 121.847 120.400 0.099 0.000 2.418 293 K HA 0.019 4.338 4.320 -0.001 0.000 0.195 293 K C 0.867 177.555 176.600 0.148 0.000 1.035 293 K CA 0.452 56.802 56.287 0.105 0.000 1.003 293 K CB -0.489 32.067 32.500 0.093 0.000 0.793 293 K HN 0.639 nan 8.250 nan 0.000 0.494 294 D N 1.188 121.713 120.400 0.209 0.000 2.586 294 D HA -0.051 4.589 4.640 -0.001 0.000 0.234 294 D C -1.257 175.127 176.300 0.141 0.000 1.132 294 D CA -1.513 52.635 54.000 0.247 0.000 0.860 294 D CB 1.396 42.339 40.800 0.237 0.000 1.159 294 D HN 0.147 nan 8.370 nan 0.000 0.490 295 P HA -0.160 nan 4.420 nan 0.000 0.218 295 P C 1.885 179.217 177.300 0.053 0.000 1.148 295 P CA 0.829 63.956 63.100 0.046 0.000 0.822 295 P CB 0.309 32.000 31.700 -0.015 0.000 0.784 296 L N -0.972 120.287 121.223 0.061 0.000 2.109 296 L HA -0.099 4.240 4.340 -0.001 0.000 0.207 296 L C 2.759 179.678 176.870 0.081 0.000 1.086 296 L CA 0.936 55.810 54.840 0.056 0.000 0.760 296 L CB -0.858 41.234 42.059 0.056 0.000 0.910 296 L HN -0.152 nan 8.230 nan 0.000 0.437 297 V N 0.929 120.895 119.914 0.087 0.000 2.220 297 V HA -0.344 3.775 4.120 -0.001 0.000 0.246 297 V C 2.688 178.830 176.094 0.080 0.000 1.049 297 V CA 2.537 64.884 62.300 0.078 0.000 1.003 297 V CB -0.813 31.055 31.823 0.075 0.000 0.634 297 V HN 0.609 nan 8.190 nan 0.000 0.444 298 R N -0.586 119.969 120.500 0.091 0.000 2.115 298 R HA -0.164 4.176 4.340 -0.001 0.000 0.230 298 R C 2.218 178.592 176.300 0.122 0.000 1.111 298 R CA 2.038 58.193 56.100 0.092 0.000 0.976 298 R CB -0.732 29.614 30.300 0.076 0.000 0.870 298 R HN 0.422 nan 8.270 nan 0.000 0.445 299 F N 1.943 121.869 119.950 -0.040 0.000 2.259 299 F HA 0.096 4.622 4.527 -0.001 0.000 0.298 299 F C 2.718 178.479 175.800 -0.065 0.000 1.088 299 F CA 0.957 58.919 58.000 -0.063 0.000 1.358 299 F CB -0.093 38.810 39.000 -0.161 0.000 1.040 299 F HN -0.093 nan 8.300 nan 0.000 0.505 300 R N 0.528 121.016 120.500 -0.020 0.000 2.066 300 R HA -0.150 4.189 4.340 -0.001 0.000 0.232 300 R C 2.195 178.469 176.300 -0.044 0.000 1.131 300 R CA 1.626 57.651 56.100 -0.125 0.000 0.955 300 R CB -0.129 30.164 30.300 -0.011 0.000 0.851 300 R HN 0.196 nan 8.270 nan 0.000 0.432 301 K N -0.218 120.189 120.400 0.011 0.000 2.009 301 K HA -0.200 4.120 4.320 -0.001 0.000 0.210 301 K C 1.967 178.558 176.600 -0.015 0.000 1.049 301 K CA 1.787 58.085 56.287 0.018 0.000 0.929 301 K CB -0.460 32.064 32.500 0.041 0.000 0.714 301 K HN 0.124 nan 8.250 nan 0.000 0.440 302 F N 2.175 122.016 119.950 -0.182 0.000 2.063 302 F HA -0.254 4.272 4.527 -0.001 0.000 0.298 302 F C 1.819 177.459 175.800 -0.267 0.000 1.109 302 F CA 1.586 59.440 58.000 -0.243 0.000 1.212 302 F CB -0.293 38.486 39.000 -0.367 0.000 0.973 302 F HN -0.083 nan 8.300 nan 0.000 0.480 303 L N -0.160 120.859 121.223 -0.340 0.000 2.141 303 L HA -0.154 4.186 4.340 -0.001 0.000 0.209 303 L C 2.287 179.055 176.870 -0.170 0.000 1.094 303 L CA 1.370 56.012 54.840 -0.330 0.000 0.763 303 L CB -0.742 41.186 42.059 -0.219 0.000 0.908 303 L HN 0.218 nan 8.230 nan 0.000 0.437 304 E N 0.340 120.490 120.200 -0.083 0.000 2.208 304 E HA -0.137 4.213 4.350 -0.001 0.000 0.193 304 E C 2.174 178.724 176.600 -0.083 0.000 0.988 304 E CA 0.890 57.279 56.400 -0.017 0.000 0.828 304 E CB -0.053 29.669 29.700 0.037 0.000 0.763 304 E HN 0.473 nan 8.360 nan 0.000 0.478 305 A N 1.139 123.864 122.820 -0.159 0.000 2.168 305 A HA -0.096 4.224 4.320 -0.001 0.000 0.215 305 A C 1.691 179.151 177.584 -0.206 0.000 1.152 305 A CA 0.864 52.800 52.037 -0.169 0.000 0.716 305 A CB 0.031 18.913 19.000 -0.196 0.000 0.794 305 A HN 0.011 nan 8.150 nan 0.000 0.465 306 K N -1.645 118.603 120.400 -0.254 0.000 2.358 306 K HA 0.278 4.597 4.320 -0.001 0.000 0.200 306 K C 0.838 177.365 176.600 -0.122 0.000 1.030 306 K CA 0.383 56.534 56.287 -0.226 0.000 1.097 306 K CB 0.429 32.727 32.500 -0.337 0.000 0.862 306 K HN 0.505 nan 8.250 nan 0.000 0.534 307 G N 1.950 110.701 108.800 -0.083 0.000 2.221 307 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.265 307 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.265 307 G C 0.389 175.285 174.900 -0.005 0.000 1.041 307 G CA 0.072 45.152 45.100 -0.033 0.000 0.807 307 G HN 0.298 nan 8.290 nan 0.000 0.502 308 L N -1.354 119.877 121.223 0.013 0.000 2.667 308 L HA 0.367 4.707 4.340 -0.001 0.000 0.232 308 L C 0.727 177.747 176.870 0.250 0.000 1.138 308 L CA -0.285 54.602 54.840 0.079 0.000 0.921 308 L CB 0.332 42.409 42.059 0.030 0.000 1.180 308 L HN 0.468 nan 8.230 nan 0.000 0.487 309 W N 1.248 122.518 121.300 -0.050 0.000 2.968 309 W HA 0.330 4.989 4.660 -0.001 0.000 0.337 309 W C -0.817 175.693 176.519 -0.014 0.000 1.060 309 W CA -0.670 56.663 57.345 -0.021 0.000 1.240 309 W CB 2.111 31.561 29.460 -0.016 0.000 1.370 309 W HN -0.130 nan 8.180 nan 0.000 0.459 310 S N 2.009 117.457 115.700 -0.420 0.000 2.454 310 S HA 0.196 4.665 4.470 -0.001 0.000 0.306 310 S C 0.716 175.016 174.600 -0.500 0.000 1.100 310 S CA -0.600 57.407 58.200 -0.322 0.000 1.087 310 S CB 1.780 64.845 63.200 -0.225 0.000 1.019 310 S HN 0.619 nan 8.310 nan 0.000 0.480 311 E N 1.323 121.372 120.200 -0.251 0.000 2.455 311 E HA -0.251 4.098 4.350 -0.001 0.000 0.202 311 E C 1.287 177.771 176.600 -0.192 0.000 1.045 311 E CA 1.251 57.545 56.400 -0.177 0.000 0.872 311 E CB -0.137 29.542 29.700 -0.035 0.000 0.792 311 E HN 0.879 nan 8.360 nan 0.000 0.542 312 E N 1.292 121.360 120.200 -0.219 0.000 2.112 312 E HA -0.175 4.175 4.350 -0.001 0.000 0.190 312 E C 1.680 178.149 176.600 -0.218 0.000 0.979 312 E CA 0.839 57.139 56.400 -0.167 0.000 0.814 312 E CB 0.151 29.770 29.700 -0.134 0.000 0.762 312 E HN 0.429 nan 8.360 nan 0.000 0.460 313 E N 0.635 120.603 120.200 -0.387 0.000 2.047 313 E HA -0.211 4.139 4.350 -0.001 0.000 0.191 313 E C 2.040 178.408 176.600 -0.387 0.000 0.987 313 E CA 1.067 57.193 56.400 -0.457 0.000 0.799 313 E CB -0.072 29.154 29.700 -0.790 0.000 0.752 313 E HN 0.282 nan 8.360 nan 0.000 0.449 314 E N 0.938 120.847 120.200 -0.485 0.000 2.097 314 E HA -0.232 4.117 4.350 -0.001 0.000 0.196 314 E C 1.874 178.504 176.600 0.051 0.000 1.000 314 E CA 1.143 57.558 56.400 0.026 0.000 0.804 314 E CB 0.081 29.939 29.700 0.264 0.000 0.740 314 E HN 0.148 nan 8.360 nan 0.000 0.454 315 N N 0.386 119.071 118.700 -0.025 0.000 2.244 315 N HA -0.113 4.627 4.740 -0.001 0.000 0.183 315 N C 1.396 176.906 175.510 0.000 0.000 1.016 315 N CA 1.067 54.116 53.050 -0.002 0.000 0.866 315 N CB -0.289 38.184 38.487 -0.023 0.000 0.980 315 N HN 0.197 nan 8.380 nan 0.000 0.430 316 N N 0.207 118.894 118.700 -0.022 0.000 2.216 316 N HA -0.049 4.690 4.740 -0.001 0.000 0.183 316 N C 1.820 177.360 175.510 0.050 0.000 1.017 316 N CA 0.452 53.502 53.050 0.001 0.000 0.861 316 N CB -0.099 38.375 38.487 -0.023 0.000 0.986 316 N HN -0.026 nan 8.380 nan 0.000 0.428 317 V N 0.915 120.879 119.914 0.084 0.000 2.358 317 V HA -0.157 3.962 4.120 -0.001 0.000 0.246 317 V C 1.985 178.148 176.094 0.116 0.000 1.047 317 V CA 1.274 63.675 62.300 0.169 0.000 1.035 317 V CB -0.486 31.498 31.823 0.268 0.000 0.658 317 V HN 0.264 nan 8.190 nan 0.000 0.452 318 I N 0.171 120.786 120.570 0.076 0.000 2.179 318 I HA -0.217 3.953 4.170 -0.001 0.000 0.242 318 I C 2.653 178.760 176.117 -0.017 0.000 1.088 318 I CA 1.751 63.060 61.300 0.015 0.000 1.357 318 I CB -0.459 37.560 38.000 0.033 0.000 1.051 318 I HN 0.323 nan 8.210 nan 0.000 0.409 319 E N 1.202 121.406 120.200 0.006 0.000 2.097 319 E HA -0.301 4.048 4.350 -0.001 0.000 0.196 319 E C 2.136 178.738 176.600 0.004 0.000 1.000 319 E CA 1.715 58.115 56.400 0.001 0.000 0.804 319 E CB -0.285 29.420 29.700 0.008 0.000 0.740 319 E HN 0.430 nan 8.360 nan 0.000 0.454 320 Q N -0.635 119.184 119.800 0.031 0.000 2.079 320 Q HA -0.143 4.197 4.340 -0.001 0.000 0.200 320 Q C 2.060 178.073 176.000 0.023 0.000 0.974 320 Q CA 1.484 57.327 55.803 0.067 0.000 0.840 320 Q CB -0.246 28.579 28.738 0.144 0.000 0.898 320 Q HN 0.357 nan 8.270 nan 0.000 0.430 321 A N 1.538 124.282 122.820 -0.127 0.000 1.841 321 A HA -0.244 4.075 4.320 -0.001 0.000 0.216 321 A C 1.985 179.413 177.584 -0.258 0.000 1.199 321 A CA 2.009 53.720 52.037 -0.542 0.000 0.621 321 A CB -0.563 17.928 19.000 -0.849 0.000 0.835 321 A HN 0.361 nan 8.150 nan 0.000 0.445 322 K N -0.638 119.669 120.400 -0.156 0.000 2.218 322 K HA -0.173 4.147 4.320 -0.001 0.000 0.205 322 K C 2.061 178.641 176.600 -0.033 0.000 1.046 322 K CA 1.303 57.543 56.287 -0.079 0.000 0.933 322 K CB -0.033 32.435 32.500 -0.054 0.000 0.728 322 K HN 0.479 nan 8.250 nan 0.000 0.454 323 E N 1.486 121.676 120.200 -0.017 0.000 2.028 323 E HA -0.158 4.192 4.350 -0.001 0.000 0.190 323 E C 1.654 178.275 176.600 0.036 0.000 0.984 323 E CA 1.364 57.772 56.400 0.013 0.000 0.800 323 E CB 0.161 29.875 29.700 0.024 0.000 0.758 323 E HN 0.325 nan 8.360 nan 0.000 0.448 324 E N 0.280 120.514 120.200 0.057 0.000 2.150 324 E HA -0.111 4.239 4.350 -0.001 0.000 0.193 324 E C 2.343 179.008 176.600 0.109 0.000 0.985 324 E CA 0.669 57.123 56.400 0.090 0.000 0.814 324 E CB -0.098 29.691 29.700 0.148 0.000 0.752 324 E HN 0.288 nan 8.360 nan 0.000 0.466 325 I N 1.430 122.062 120.570 0.103 0.000 2.264 325 I HA -0.303 3.866 4.170 -0.001 0.000 0.248 325 I C 2.593 178.822 176.117 0.187 0.000 1.111 325 I CA 1.207 62.633 61.300 0.208 0.000 1.382 325 I CB -0.160 37.916 38.000 0.128 0.000 1.060 325 I HN 0.031 nan 8.210 nan 0.000 0.418 326 K N 1.076 121.525 120.400 0.082 0.000 2.103 326 K HA -0.170 4.150 4.320 -0.001 0.000 0.204 326 K C 1.917 178.553 176.600 0.061 0.000 1.052 326 K CA 1.322 57.636 56.287 0.045 0.000 0.945 326 K CB 0.054 32.563 32.500 0.015 0.000 0.722 326 K HN 0.326 nan 8.250 nan 0.000 0.443 327 E N 0.066 120.306 120.200 0.068 0.000 2.106 327 E HA -0.153 4.196 4.350 -0.001 0.000 0.192 327 E C 1.990 178.638 176.600 0.081 0.000 0.984 327 E CA 0.893 57.325 56.400 0.052 0.000 0.806 327 E CB -0.061 29.662 29.700 0.038 0.000 0.750 327 E HN 0.412 nan 8.360 nan 0.000 0.458 328 A N 1.628 124.541 122.820 0.155 0.000 1.858 328 A HA -0.176 4.144 4.320 -0.001 0.000 0.216 328 A C 2.216 180.014 177.584 0.356 0.000 1.190 328 A CA 1.116 53.297 52.037 0.241 0.000 0.617 328 A CB -0.559 18.565 19.000 0.207 0.000 0.827 328 A HN 0.241 nan 8.150 nan 0.000 0.443 329 I N -0.161 120.629 120.570 0.366 0.000 2.530 329 I HA -0.209 3.960 4.170 -0.001 0.000 0.257 329 I C 2.085 178.251 176.117 0.083 0.000 1.179 329 I CA 1.872 63.267 61.300 0.158 0.000 1.440 329 I CB -0.269 37.679 38.000 -0.087 0.000 1.087 329 I HN 0.418 nan 8.210 nan 0.000 0.440 330 K N 0.442 120.884 120.400 0.070 0.000 1.991 330 K HA -0.159 4.160 4.320 -0.001 0.000 0.207 330 K C 2.180 178.784 176.600 0.006 0.000 1.045 330 K CA 1.232 57.531 56.287 0.020 0.000 0.937 330 K CB -0.121 32.382 32.500 0.004 0.000 0.720 330 K HN 0.212 nan 8.250 nan 0.000 0.438 331 K N 0.207 120.600 120.400 -0.011 0.000 2.103 331 K HA -0.133 4.186 4.320 -0.001 0.000 0.207 331 K C 2.074 178.680 176.600 0.010 0.000 1.048 331 K CA 1.229 57.454 56.287 -0.104 0.000 0.930 331 K CB -0.150 32.138 32.500 -0.354 0.000 0.716 331 K HN 0.237 nan 8.250 nan 0.000 0.444 332 A N 1.732 124.637 122.820 0.142 0.000 1.972 332 A HA -0.197 4.122 4.320 -0.001 0.000 0.219 332 A C 1.529 179.145 177.584 0.053 0.000 1.169 332 A CA 1.779 53.917 52.037 0.168 0.000 0.635 332 A CB -0.213 18.926 19.000 0.232 0.000 0.810 332 A HN 0.208 nan 8.150 nan 0.000 0.446 333 D N -0.310 120.106 120.400 0.027 0.000 2.213 333 D HA -0.048 4.592 4.640 -0.001 0.000 0.205 333 D C 1.284 177.578 176.300 -0.011 0.000 0.961 333 D CA 0.910 54.911 54.000 0.001 0.000 0.853 333 D CB -0.278 40.518 40.800 -0.006 0.000 0.967 333 D HN 0.656 nan 8.370 nan 0.000 0.496 334 E N 0.483 120.669 120.200 -0.022 0.000 2.494 334 E HA 0.030 4.380 4.350 -0.001 0.000 0.193 334 E C -0.072 176.500 176.600 -0.046 0.000 1.074 334 E CA 0.157 56.536 56.400 -0.035 0.000 0.867 334 E CB 0.171 29.841 29.700 -0.050 0.000 0.924 334 E HN -0.003 nan 8.360 nan 0.000 0.502 335 T N 3.376 117.898 114.554 -0.054 0.000 2.761 335 T HA 0.174 4.524 4.350 -0.001 0.000 0.296 335 T C -2.228 172.435 174.700 -0.062 0.000 0.934 335 T CA -1.421 60.617 62.100 -0.102 0.000 1.091 335 T CB 0.744 69.485 68.868 -0.211 0.000 0.896 335 T HN -0.063 nan 8.240 nan 0.000 0.515 336 P HA 0.048 nan 4.420 nan 0.000 0.261 336 P C 0.177 177.579 177.300 0.170 0.000 1.173 336 P CA -0.008 63.127 63.100 0.058 0.000 0.760 336 P CB 0.403 32.135 31.700 0.054 0.000 0.783 337 K N 2.263 122.751 120.400 0.147 0.000 2.402 337 K HA -0.016 4.303 4.320 -0.001 0.000 0.265 337 K C 0.382 177.088 176.600 0.176 0.000 0.978 337 K CA 0.186 56.577 56.287 0.172 0.000 0.913 337 K CB 0.141 32.700 32.500 0.099 0.000 0.954 337 K HN 0.476 nan 8.250 nan 0.000 0.511 338 Q N 1.463 121.318 119.800 0.092 0.000 2.256 338 Q HA 0.184 4.523 4.340 -0.001 0.000 0.254 338 Q C -0.680 175.363 176.000 0.072 0.000 0.916 338 Q CA -0.282 55.572 55.803 0.086 0.000 0.932 338 Q CB 1.462 30.178 28.738 -0.036 0.000 1.207 338 Q HN 0.271 nan 8.270 nan 0.000 0.426 339 K N 0.949 121.397 120.400 0.080 0.000 2.139 339 K HA 0.270 4.589 4.320 -0.001 0.000 0.243 339 K C 0.627 177.203 176.600 -0.039 0.000 0.983 339 K CA -0.620 55.683 56.287 0.025 0.000 0.890 339 K CB 1.381 33.896 32.500 0.025 0.000 1.090 339 K HN 0.263 nan 8.250 nan 0.000 0.445 340 V N 0.948 120.811 119.914 -0.086 0.000 2.809 340 V HA -0.203 3.916 4.120 -0.001 0.000 0.256 340 V C 2.285 178.251 176.094 -0.214 0.000 1.080 340 V CA 2.252 64.411 62.300 -0.236 0.000 1.102 340 V CB -0.844 30.647 31.823 -0.554 0.000 0.705 340 V HN 1.029 nan 8.190 nan 0.000 0.475 341 T N -2.929 111.532 114.554 -0.154 0.000 2.995 341 T HA -0.158 4.191 4.350 -0.001 0.000 0.269 341 T C 1.434 176.127 174.700 -0.012 0.000 1.091 341 T CA 1.297 63.302 62.100 -0.158 0.000 1.128 341 T CB -0.249 68.424 68.868 -0.324 0.000 0.891 341 T HN 0.427 nan 8.240 nan 0.000 0.492 342 D N 1.702 122.059 120.400 -0.072 0.000 2.106 342 D HA 0.075 4.714 4.640 -0.001 0.000 0.203 342 D C 2.290 178.431 176.300 -0.265 0.000 0.977 342 D CA 0.847 54.744 54.000 -0.172 0.000 0.844 342 D CB -0.388 40.306 40.800 -0.177 0.000 1.002 342 D HN 0.351 nan 8.370 nan 0.000 0.461 343 L N 0.914 122.002 121.223 -0.225 0.000 2.021 343 L HA -0.197 4.142 4.340 -0.001 0.000 0.215 343 L C 2.650 179.438 176.870 -0.136 0.000 1.074 343 L CA 1.001 55.723 54.840 -0.197 0.000 0.760 343 L CB -0.508 41.463 42.059 -0.148 0.000 0.889 343 L HN 0.031 nan 8.230 nan 0.000 0.433 344 I N -0.877 119.645 120.570 -0.081 0.000 2.226 344 I HA -0.287 3.882 4.170 -0.001 0.000 0.245 344 I C 2.836 178.975 176.117 0.038 0.000 1.100 344 I CA 1.364 62.668 61.300 0.007 0.000 1.374 344 I CB -0.331 37.722 38.000 0.088 0.000 1.057 344 I HN 0.225 nan 8.210 nan 0.000 0.413 345 S N 1.226 116.948 115.700 0.038 0.000 2.419 345 S HA -0.129 4.340 4.470 -0.001 0.000 0.235 345 S C 1.718 176.290 174.600 -0.047 0.000 1.019 345 S CA 1.118 59.323 58.200 0.009 0.000 0.982 345 S CB -0.400 62.814 63.200 0.024 0.000 0.789 345 S HN 0.550 nan 8.310 nan 0.000 0.490 346 I N -2.506 117.998 120.570 -0.110 0.000 3.855 346 I HA 0.275 4.444 4.170 -0.001 0.000 0.327 346 I C 1.317 177.351 176.117 -0.138 0.000 1.359 346 I CA -0.054 61.171 61.300 -0.125 0.000 1.142 346 I CB -0.006 37.879 38.000 -0.192 0.000 1.041 346 I HN 0.154 nan 8.210 nan 0.000 0.403 347 M N 0.802 120.325 119.600 -0.129 0.000 2.394 347 M HA 0.324 4.804 4.480 -0.001 0.000 0.266 347 M C -0.023 175.887 176.300 -0.649 0.000 1.098 347 M CA 1.031 56.129 55.300 -0.336 0.000 1.149 347 M CB -0.290 32.191 32.600 -0.200 0.000 1.369 347 M HN 0.248 nan 8.290 nan 0.000 0.450 348 F N -1.335 118.599 119.950 -0.027 0.000 2.662 348 F HA 0.211 4.737 4.527 -0.001 0.000 0.312 348 F C 1.309 177.094 175.800 -0.026 0.000 1.113 348 F CA -0.980 57.008 58.000 -0.020 0.000 0.951 348 F CB 1.055 40.045 39.000 -0.016 0.000 1.344 348 F HN -0.092 nan 8.300 nan 0.000 0.462 349 E N 0.784 121.098 120.200 0.190 0.000 2.107 349 E HA -0.111 4.238 4.350 -0.001 0.000 0.191 349 E C -0.224 176.419 176.600 0.072 0.000 0.982 349 E CA 1.070 57.525 56.400 0.091 0.000 0.809 349 E CB 0.167 29.908 29.700 0.069 0.000 0.756 349 E HN 0.657 nan 8.360 nan 0.000 0.459 350 E N 0.840 121.092 120.200 0.086 0.000 2.220 350 E HA 0.268 4.618 4.350 -0.001 0.000 0.256 350 E C -1.103 175.487 176.600 -0.016 0.000 0.881 350 E CA -0.795 55.615 56.400 0.017 0.000 0.766 350 E CB 1.131 30.827 29.700 -0.007 0.000 1.187 350 E HN -0.053 nan 8.360 nan 0.000 0.419 351 L N 4.917 126.129 121.223 -0.019 0.000 2.559 351 L HA 0.115 4.454 4.340 -0.001 0.000 0.274 351 L C -1.690 175.090 176.870 -0.148 0.000 1.205 351 L CA -0.810 54.000 54.840 -0.051 0.000 0.907 351 L CB -0.679 41.357 42.059 -0.039 0.000 1.153 351 L HN 0.534 nan 8.230 nan 0.000 0.490 352 P HA -0.087 nan 4.420 nan 0.000 0.271 352 P C 0.990 178.256 177.300 -0.056 0.000 1.233 352 P CA -0.312 62.653 63.100 -0.225 0.000 0.789 352 P CB 0.547 32.020 31.700 -0.378 0.000 0.951 353 F N 2.382 122.269 119.950 -0.104 0.000 2.085 353 F HA -0.321 4.205 4.527 -0.001 0.000 0.299 353 F C 2.144 177.931 175.800 -0.023 0.000 1.096 353 F CA 2.644 60.612 58.000 -0.053 0.000 1.227 353 F CB -0.865 38.109 39.000 -0.043 0.000 0.983 353 F HN 0.366 nan 8.300 nan 0.000 0.482 354 N N 0.867 119.536 118.700 -0.052 0.000 2.166 354 N HA -0.224 4.515 4.740 -0.001 0.000 0.186 354 N C 1.913 177.361 175.510 -0.104 0.000 1.019 354 N CA 2.105 55.097 53.050 -0.096 0.000 0.856 354 N CB -1.083 37.422 38.487 0.029 0.000 0.993 354 N HN 0.450 nan 8.380 nan 0.000 0.426 355 L N 0.374 121.561 121.223 -0.061 0.000 2.131 355 L HA 0.017 4.356 4.340 -0.001 0.000 0.206 355 L C 2.489 179.357 176.870 -0.002 0.000 1.087 355 L CA 0.937 55.779 54.840 0.003 0.000 0.767 355 L CB -0.280 41.814 42.059 0.058 0.000 0.917 355 L HN 0.118 nan 8.230 nan 0.000 0.441 356 K N 0.065 120.409 120.400 -0.094 0.000 2.097 356 K HA -0.239 4.081 4.320 -0.001 0.000 0.206 356 K C 1.972 178.530 176.600 -0.069 0.000 1.049 356 K CA 1.421 57.652 56.287 -0.093 0.000 0.933 356 K CB -0.060 32.352 32.500 -0.147 0.000 0.717 356 K HN 0.299 nan 8.250 nan 0.000 0.442 357 E N 1.131 121.203 120.200 -0.213 0.000 2.046 357 E HA -0.189 4.160 4.350 -0.001 0.000 0.190 357 E C 1.976 178.557 176.600 -0.031 0.000 0.982 357 E CA 1.059 57.337 56.400 -0.204 0.000 0.800 357 E CB 0.206 29.664 29.700 -0.404 0.000 0.756 357 E HN 0.279 nan 8.360 nan 0.000 0.449 358 Q N -0.894 118.921 119.800 0.024 0.000 2.230 358 Q HA -0.159 4.181 4.340 -0.001 0.000 0.202 358 Q C 1.726 177.862 176.000 0.226 0.000 0.963 358 Q CA 0.997 56.885 55.803 0.142 0.000 0.866 358 Q CB -0.073 28.746 28.738 0.136 0.000 0.931 358 Q HN 0.389 nan 8.270 nan 0.000 0.452 359 Y N 1.680 122.009 120.300 0.048 0.000 2.200 359 Y HA -0.209 4.341 4.550 -0.001 0.000 0.290 359 Y C 1.993 177.931 175.900 0.064 0.000 1.137 359 Y CA 1.351 59.484 58.100 0.055 0.000 1.163 359 Y CB 0.284 38.747 38.460 0.005 0.000 0.988 359 Y HN 0.011 nan 8.280 nan 0.000 0.518 360 E N 0.449 120.769 120.200 0.200 0.000 2.110 360 E HA -0.183 4.167 4.350 -0.001 0.000 0.193 360 E C 2.336 178.934 176.600 -0.005 0.000 0.988 360 E CA 1.544 58.001 56.400 0.095 0.000 0.804 360 E CB -0.399 29.345 29.700 0.073 0.000 0.745 360 E HN 0.613 nan 8.360 nan 0.000 0.458 361 I N -0.193 120.373 120.570 -0.006 0.000 2.226 361 I HA -0.270 3.899 4.170 -0.001 0.000 0.245 361 I C 2.060 178.048 176.117 -0.215 0.000 1.100 361 I CA 1.226 62.463 61.300 -0.104 0.000 1.374 361 I CB -0.264 37.671 38.000 -0.109 0.000 1.057 361 I HN 0.061 nan 8.210 nan 0.000 0.413 362 Y N 0.441 120.669 120.300 -0.120 0.000 2.397 362 Y HA -0.058 4.491 4.550 -0.001 0.000 0.292 362 Y C 2.525 178.301 175.900 -0.205 0.000 1.115 362 Y CA 0.890 58.901 58.100 -0.148 0.000 1.208 362 Y CB -0.123 38.245 38.460 -0.153 0.000 1.046 362 Y HN -0.007 nan 8.280 nan 0.000 0.552 363 K N 0.591 120.882 120.400 -0.181 0.000 2.147 363 K HA -0.246 4.074 4.320 -0.001 0.000 0.205 363 K C 1.915 178.451 176.600 -0.107 0.000 1.049 363 K CA 1.696 57.837 56.287 -0.244 0.000 0.936 363 K CB 0.110 32.410 32.500 -0.334 0.000 0.722 363 K HN 0.218 nan 8.250 nan 0.000 0.446 364 E N 1.447 121.593 120.200 -0.090 0.000 2.005 364 E HA -0.179 4.170 4.350 -0.001 0.000 0.191 364 E C 1.754 178.309 176.600 -0.075 0.000 0.987 364 E CA 1.662 58.020 56.400 -0.069 0.000 0.814 364 E CB -0.248 29.409 29.700 -0.072 0.000 0.772 364 E HN 0.162 nan 8.360 nan 0.000 0.453 365 K N 0.097 120.428 120.400 -0.115 0.000 2.304 365 K HA -0.263 4.056 4.320 -0.001 0.000 0.204 365 K C 1.770 178.336 176.600 -0.058 0.000 1.044 365 K CA 1.871 58.090 56.287 -0.112 0.000 0.932 365 K CB -0.114 32.263 32.500 -0.205 0.000 0.735 365 K HN 0.270 nan 8.250 nan 0.000 0.468 366 E N 0.024 120.200 120.200 -0.040 0.000 2.230 366 E HA -0.013 4.337 4.350 -0.001 0.000 0.192 366 E C 0.449 177.039 176.600 -0.015 0.000 0.987 366 E CA 0.058 56.449 56.400 -0.015 0.000 0.841 366 E CB 0.301 29.993 29.700 -0.013 0.000 0.783 366 E HN 0.176 nan 8.360 nan 0.000 0.481 367 S N 0.000 115.686 115.700 -0.023 0.000 2.498 367 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 367 S CA 0.000 58.191 58.200 -0.014 0.000 1.107 367 S CB 0.000 63.191 63.200 -0.016 0.000 0.593 367 S HN 0.000 nan 8.310 nan 0.000 0.517