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 3gi9_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPSS LAMSVGQKVT LScKSSQSLL NTSNQKNYLA WYQQKPGQSP DATA SEQUENCE KLLVYFASTR ESGVPDRFIG SGSGTDFTLT ISSVQAEDLS DFFcQQHYST DATA SEQUENCE PYTFGGGTKL EIKRADAAPT VSIFPPSSEQ LTSGGASVVc FLNNFYPKDI DATA SEQUENCE NVKWKIDGSE RQNGVLNSWT DQDSKDSTYS MSSTLTLTKD EYERHNSYTc DATA SEQUENCE EATHKTSTSP IVKSFNRNE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.304 176.300 0.006 0.000 2.045 1 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 1 D CB 0.000 40.800 40.800 0.000 0.000 0.688 2 I N 1.106 121.681 120.570 0.009 0.000 2.396 2 I HA 0.192 4.362 4.170 0.000 0.000 0.289 2 I C 0.187 176.312 176.117 0.014 0.000 1.056 2 I CA -0.565 60.741 61.300 0.010 0.000 1.365 2 I CB 0.782 38.789 38.000 0.012 0.000 1.407 2 I HN -0.001 nan 8.210 nan 0.000 0.509 3 V N 7.891 127.815 119.914 0.017 0.000 2.461 3 V HA 0.257 4.377 4.120 0.000 0.000 0.275 3 V C 0.420 176.533 176.094 0.031 0.000 1.047 3 V CA -0.365 61.952 62.300 0.027 0.000 0.955 3 V CB 1.145 32.985 31.823 0.028 0.000 0.988 3 V HN 0.560 nan 8.190 nan 0.000 0.471 4 M N 4.113 123.737 119.600 0.040 0.000 2.268 4 M HA 0.457 4.937 4.480 0.000 0.000 0.344 4 M C -0.173 176.169 176.300 0.070 0.000 1.106 4 M CA -0.178 55.148 55.300 0.043 0.000 1.010 4 M CB 1.208 33.823 32.600 0.026 0.000 1.649 4 M HN 0.508 nan 8.290 nan 0.000 0.443 5 T N 3.695 118.295 114.554 0.077 0.000 2.840 5 T HA 0.502 4.852 4.350 0.000 0.000 0.287 5 T C -0.318 174.451 174.700 0.115 0.000 0.991 5 T CA -0.626 61.529 62.100 0.091 0.000 0.964 5 T CB 1.707 70.621 68.868 0.076 0.000 0.954 5 T HN 0.506 nan 8.240 nan 0.000 0.438 6 Q N 1.401 121.282 119.800 0.135 0.000 2.306 6 Q HA 0.783 5.124 4.340 0.000 0.000 0.265 6 Q C -0.742 175.346 176.000 0.148 0.000 1.022 6 Q CA -0.848 55.057 55.803 0.171 0.000 0.853 6 Q CB 2.290 31.153 28.738 0.209 0.000 1.327 6 Q HN 0.561 nan 8.270 nan 0.000 0.449 7 S N 1.374 117.169 115.700 0.158 0.000 2.543 7 S HA 0.575 5.045 4.470 0.000 0.000 0.271 7 S C -2.683 171.983 174.600 0.110 0.000 1.148 7 S CA -1.161 57.109 58.200 0.116 0.000 0.914 7 S CB 1.493 64.751 63.200 0.096 0.000 1.096 7 S HN 0.376 nan 8.310 nan 0.000 0.471 8 P HA 0.321 nan 4.420 nan 0.000 0.293 8 P C 0.717 178.063 177.300 0.077 0.000 1.304 8 P CA -0.405 62.736 63.100 0.069 0.000 0.767 8 P CB 0.449 32.179 31.700 0.050 0.000 1.247 9 S N -0.895 114.845 115.700 0.066 0.000 2.355 9 S HA -0.006 4.464 4.470 0.000 0.000 0.222 9 S C 0.938 175.576 174.600 0.064 0.000 1.031 9 S CA 1.036 59.275 58.200 0.066 0.000 0.993 9 S CB -0.998 62.235 63.200 0.055 0.000 0.859 9 S HN 0.783 nan 8.310 nan 0.000 0.453 10 S N 0.929 116.663 115.700 0.058 0.000 2.570 10 S HA 0.722 5.192 4.470 0.000 0.000 0.270 10 S C -1.150 173.483 174.600 0.055 0.000 1.149 10 S CA -1.101 57.135 58.200 0.060 0.000 0.837 10 S CB 1.715 64.949 63.200 0.055 0.000 1.124 10 S HN 0.994 nan 8.310 nan 0.000 0.465 11 L N -0.859 120.400 121.223 0.060 0.000 2.482 11 L HA 0.977 5.317 4.340 0.000 0.000 0.263 11 L C -0.953 175.953 176.870 0.061 0.000 0.957 11 L CA -1.222 53.648 54.840 0.050 0.000 0.836 11 L CB 1.543 43.621 42.059 0.031 0.000 1.324 11 L HN 0.977 nan 8.230 nan 0.000 0.406 12 A N 5.394 128.250 122.820 0.061 0.000 2.249 12 A HA 0.845 5.165 4.320 0.000 0.000 0.314 12 A C -0.337 177.280 177.584 0.055 0.000 1.290 12 A CA -0.500 51.584 52.037 0.077 0.000 0.893 12 A CB 0.877 19.937 19.000 0.100 0.000 1.165 12 A HN 0.682 nan 8.150 nan 0.000 0.530 13 M N 2.171 121.797 119.600 0.044 0.000 2.464 13 M HA 0.395 4.875 4.480 0.000 0.000 0.308 13 M C 0.315 176.616 176.300 0.002 0.000 1.127 13 M CA -0.609 54.700 55.300 0.015 0.000 0.913 13 M CB 1.502 34.099 32.600 -0.005 0.000 1.689 13 M HN 0.747 nan 8.290 nan 0.000 0.445 14 S N 0.936 116.629 115.700 -0.013 0.000 2.617 14 S HA 0.638 5.108 4.470 0.000 0.000 0.269 14 S C 0.129 174.705 174.600 -0.041 0.000 1.292 14 S CA -0.926 57.254 58.200 -0.035 0.000 1.010 14 S CB 0.848 64.027 63.200 -0.036 0.000 0.944 14 S HN 0.474 nan 8.310 nan 0.000 0.536 15 V N 2.300 122.184 119.914 -0.051 0.000 2.617 15 V HA 0.426 4.546 4.120 0.000 0.000 0.304 15 V C 1.682 177.746 176.094 -0.051 0.000 1.040 15 V CA 1.437 63.706 62.300 -0.051 0.000 1.149 15 V CB -0.394 31.397 31.823 -0.053 0.000 0.914 15 V HN 1.469 nan 8.190 nan 0.000 0.487 16 G N 3.178 111.943 108.800 -0.059 0.000 2.234 16 G HA2 -0.207 3.753 3.960 0.000 0.000 0.235 16 G HA3 -0.207 3.753 3.960 0.000 0.000 0.235 16 G C 0.222 175.083 174.900 -0.065 0.000 0.997 16 G CA 0.142 45.205 45.100 -0.061 0.000 0.623 16 G HN 0.639 nan 8.290 nan 0.000 0.514 17 Q N 0.411 120.175 119.800 -0.061 0.000 2.417 17 Q HA 0.456 4.796 4.340 0.000 0.000 0.241 17 Q C 0.242 176.194 176.000 -0.080 0.000 1.008 17 Q CA 0.129 55.896 55.803 -0.059 0.000 0.901 17 Q CB 0.865 29.576 28.738 -0.045 0.000 1.259 17 Q HN 0.349 nan 8.270 nan 0.000 0.489 18 K N 1.132 121.486 120.400 -0.077 0.000 2.159 18 K HA 0.463 4.783 4.320 0.000 0.000 0.266 18 K C -1.140 175.405 176.600 -0.092 0.000 0.975 18 K CA -0.478 55.752 56.287 -0.095 0.000 0.865 18 K CB 0.962 33.412 32.500 -0.083 0.000 1.087 18 K HN 0.456 nan 8.250 nan 0.000 0.446 19 V N -0.238 119.603 119.914 -0.122 0.000 3.007 19 V HA 0.564 4.684 4.120 0.000 0.000 0.311 19 V C -0.773 175.235 176.094 -0.144 0.000 1.120 19 V CA -0.863 61.367 62.300 -0.117 0.000 0.980 19 V CB 1.860 33.613 31.823 -0.117 0.000 1.033 19 V HN 0.731 nan 8.190 nan 0.000 0.429 20 T N 4.437 118.923 114.554 -0.113 0.000 2.864 20 T HA 0.637 4.987 4.350 0.000 0.000 0.299 20 T C -0.455 174.189 174.700 -0.094 0.000 1.011 20 T CA -0.261 61.770 62.100 -0.114 0.000 0.975 20 T CB 0.733 69.561 68.868 -0.068 0.000 0.962 20 T HN 0.622 nan 8.240 nan 0.000 0.448 21 L N 3.244 124.374 121.223 -0.155 0.000 2.307 21 L HA 0.658 4.998 4.340 0.000 0.000 0.282 21 L C 0.673 177.587 176.870 0.072 0.000 1.051 21 L CA -0.796 54.003 54.840 -0.068 0.000 0.804 21 L CB 1.224 43.184 42.059 -0.165 0.000 1.197 21 L HN 0.620 nan 8.230 nan 0.000 0.431 22 S N 1.174 116.997 115.700 0.205 0.000 2.537 22 S HA 0.658 5.129 4.470 0.000 0.000 0.301 22 S C -0.706 174.133 174.600 0.399 0.000 1.092 22 S CA -0.826 57.550 58.200 0.292 0.000 1.048 22 S CB 1.986 65.286 63.200 0.168 0.000 1.053 22 S HN 0.732 nan 8.310 nan 0.000 0.501 23 c N 3.211 122.062 118.600 0.418 0.000 2.535 23 c HA 0.788 5.358 4.570 0.000 0.000 0.319 23 c C -0.999 173.242 174.090 0.252 0.000 1.171 23 c CA -0.479 56.014 56.329 0.273 0.000 1.394 23 c CB 1.095 43.635 42.510 0.050 0.000 1.990 23 c HN 1.016 nan 8.230 nan 0.000 0.466 24 K N 3.400 123.901 120.400 0.168 0.000 2.316 24 K HA 0.676 4.996 4.320 0.000 0.000 0.251 24 K C -0.566 176.103 176.600 0.115 0.000 0.934 24 K CA 0.065 56.438 56.287 0.144 0.000 0.802 24 K CB 2.225 34.781 32.500 0.094 0.000 1.171 24 K HN 0.961 nan 8.250 nan 0.000 0.426 25 S N 0.477 116.248 115.700 0.119 0.000 2.532 25 S HA 0.218 4.688 4.470 0.000 0.000 0.301 25 S C 0.932 175.554 174.600 0.037 0.000 1.083 25 S CA -0.471 57.771 58.200 0.070 0.000 1.025 25 S CB 1.548 64.792 63.200 0.074 0.000 1.056 25 S HN 0.581 nan 8.310 nan 0.000 0.494 26 S N 1.250 116.961 115.700 0.018 0.000 2.453 26 S HA 0.040 4.511 4.470 0.000 0.000 0.231 26 S C 0.489 175.083 174.600 -0.010 0.000 1.005 26 S CA 0.266 58.470 58.200 0.007 0.000 0.949 26 S CB -0.481 62.724 63.200 0.009 0.000 0.774 26 S HN 0.804 nan 8.310 nan 0.000 0.510 27 Q N 0.727 120.511 119.800 -0.027 0.000 2.413 27 Q HA 0.520 4.860 4.340 0.000 0.000 0.276 27 Q C -0.980 174.958 176.000 -0.105 0.000 1.099 27 Q CA -0.592 55.173 55.803 -0.064 0.000 0.814 27 Q CB 2.114 30.807 28.738 -0.076 0.000 1.379 27 Q HN 0.261 nan 8.270 nan 0.000 0.436 28 S N 1.036 116.655 115.700 -0.135 0.000 2.549 28 S HA 0.108 4.578 4.470 0.000 0.000 0.286 28 S C 0.480 174.840 174.600 -0.401 0.000 1.314 28 S CA -0.086 58.016 58.200 -0.164 0.000 1.062 28 S CB 0.137 63.261 63.200 -0.128 0.000 0.865 28 S HN 0.536 nan 8.310 nan 0.000 0.498 29 L N 4.329 125.388 121.223 -0.275 0.000 2.700 29 L HA 0.356 4.696 4.340 0.000 0.000 0.234 29 L C -0.067 176.663 176.870 -0.234 0.000 1.156 29 L CA -0.323 54.220 54.840 -0.495 0.000 0.946 29 L CB 0.004 41.979 42.059 -0.140 0.000 1.216 29 L HN 0.456 nan 8.230 nan 0.000 0.493 30 L N 1.210 122.358 121.223 -0.125 0.000 2.260 30 L HA 0.299 4.639 4.340 0.000 0.000 0.289 30 L C 0.198 177.141 176.870 0.120 0.000 1.057 30 L CA 0.078 54.972 54.840 0.090 0.000 0.811 30 L CB 0.666 42.773 42.059 0.080 0.000 1.184 30 L HN 0.027 nan 8.230 nan 0.000 0.429 31 N N 2.693 121.544 118.700 0.251 0.000 2.405 31 N HA -0.020 4.720 4.740 0.000 0.000 0.260 31 N C 1.022 176.620 175.510 0.147 0.000 1.152 31 N CA 0.683 53.858 53.050 0.209 0.000 0.948 31 N CB 1.168 39.776 38.487 0.201 0.000 1.111 31 N HN 0.855 nan 8.380 nan 0.000 0.485 32 T N 0.299 114.915 114.554 0.103 0.000 2.778 32 T HA -0.203 4.147 4.350 0.000 0.000 0.269 32 T C 1.793 176.530 174.700 0.063 0.000 1.050 32 T CA 1.833 63.975 62.100 0.070 0.000 1.137 32 T CB -0.209 68.689 68.868 0.050 0.000 0.860 32 T HN 0.498 nan 8.240 nan 0.000 0.468 33 S N 1.600 117.339 115.700 0.066 0.000 2.421 33 S HA 0.051 4.521 4.470 0.000 0.000 0.224 33 S C 1.947 176.583 174.600 0.061 0.000 1.035 33 S CA 0.573 58.806 58.200 0.053 0.000 0.953 33 S CB -0.705 62.522 63.200 0.044 0.000 0.810 33 S HN 0.623 nan 8.310 nan 0.000 0.497 34 N N 0.924 119.679 118.700 0.093 0.000 2.188 34 N HA -0.038 4.702 4.740 0.000 0.000 0.184 34 N C -0.067 175.486 175.510 0.071 0.000 1.018 34 N CA 0.948 54.053 53.050 0.092 0.000 0.858 34 N CB -0.056 38.538 38.487 0.179 0.000 0.989 34 N HN 0.150 nan 8.380 nan 0.000 0.426 35 Q N -0.918 118.941 119.800 0.099 0.000 2.460 35 Q HA -0.146 4.194 4.340 0.000 0.000 0.248 35 Q C -1.050 175.015 176.000 0.109 0.000 0.847 35 Q CA 1.070 56.925 55.803 0.086 0.000 1.214 35 Q CB -1.285 27.481 28.738 0.045 0.000 1.523 35 Q HN 0.370 nan 8.270 nan 0.000 0.602 36 K N 0.766 121.273 120.400 0.180 0.000 2.156 36 K HA 0.490 4.810 4.320 0.000 0.000 0.254 36 K C -0.031 176.840 176.600 0.452 0.000 0.950 36 K CA -0.730 55.681 56.287 0.205 0.000 0.849 36 K CB 0.912 33.388 32.500 -0.042 0.000 1.100 36 K HN 0.055 nan 8.250 nan 0.000 0.434 37 N N 1.250 120.202 118.700 0.420 0.000 2.437 37 N HA 0.185 4.926 4.740 0.000 0.000 0.259 37 N C -0.951 174.803 175.510 0.406 0.000 0.983 37 N CA -0.348 52.979 53.050 0.463 0.000 0.937 37 N CB 0.556 39.332 38.487 0.480 0.000 1.122 37 N HN 0.389 nan 8.380 nan 0.000 0.499 38 Y N 2.834 123.131 120.300 -0.006 0.000 2.667 38 Y HA 0.262 4.812 4.550 0.000 0.000 0.340 38 Y C -0.295 175.053 175.900 -0.921 0.000 1.303 38 Y CA -0.704 57.072 58.100 -0.541 0.000 1.769 38 Y CB 0.133 38.454 38.460 -0.232 0.000 1.804 38 Y HN 0.346 nan 8.280 nan 0.000 0.451 39 L N 1.814 122.668 121.223 -0.614 0.000 2.410 39 L HA 0.897 5.238 4.340 0.000 0.000 0.270 39 L C -0.924 175.815 176.870 -0.218 0.000 0.983 39 L CA -0.486 54.008 54.840 -0.577 0.000 0.822 39 L CB 1.452 42.848 42.059 -1.105 0.000 1.285 39 L HN 0.288 nan 8.230 nan 0.000 0.409 40 A N 3.528 126.247 122.820 -0.169 0.000 2.356 40 A HA 0.804 5.124 4.320 0.000 0.000 0.323 40 A C -1.986 175.422 177.584 -0.292 0.000 1.119 40 A CA -0.458 51.496 52.037 -0.139 0.000 0.790 40 A CB 0.809 19.717 19.000 -0.153 0.000 1.273 40 A HN 0.748 nan 8.150 nan 0.000 0.452 41 W N -0.061 121.167 121.300 -0.119 0.000 2.666 41 W HA 0.668 5.328 4.660 0.000 0.000 0.334 41 W C -1.068 175.355 176.519 -0.159 0.000 1.051 41 W CA 0.048 57.395 57.345 0.003 0.000 1.224 41 W CB 1.625 31.116 29.460 0.052 0.000 1.405 41 W HN 0.641 nan 8.180 nan 0.000 0.513 42 Y N 0.829 121.400 120.300 0.451 0.000 2.602 42 Y HA 0.422 4.973 4.550 0.000 0.000 0.342 42 Y C -0.259 175.771 175.900 0.218 0.000 1.029 42 Y CA -1.311 56.964 58.100 0.292 0.000 1.080 42 Y CB 2.354 41.000 38.460 0.309 0.000 1.284 42 Y HN 0.270 nan 8.280 nan 0.000 0.485 43 Q N 2.091 122.002 119.800 0.185 0.000 2.321 43 Q HA 0.341 4.681 4.340 0.000 0.000 0.270 43 Q C -1.668 174.287 176.000 -0.075 0.000 1.032 43 Q CA -0.837 54.851 55.803 -0.191 0.000 0.784 43 Q CB 1.895 30.435 28.738 -0.331 0.000 1.264 43 Q HN 0.768 nan 8.270 nan 0.000 0.448 44 Q N 3.949 123.673 119.800 -0.126 0.000 2.363 44 Q HA 0.328 4.668 4.340 0.000 0.000 0.265 44 Q C -1.294 174.656 176.000 -0.083 0.000 1.032 44 Q CA -0.469 55.325 55.803 -0.014 0.000 0.746 44 Q CB 1.127 29.973 28.738 0.180 0.000 1.237 44 Q HN 0.465 nan 8.270 nan 0.000 0.475 45 K N 4.019 124.377 120.400 -0.071 0.000 2.237 45 K HA 0.291 4.611 4.320 0.000 0.000 0.270 45 K C -2.274 174.313 176.600 -0.022 0.000 1.015 45 K CA -1.679 54.574 56.287 -0.056 0.000 0.949 45 K CB 0.484 32.958 32.500 -0.043 0.000 0.976 45 K HN 0.455 nan 8.250 nan 0.000 0.472 46 P HA -0.078 nan 4.420 nan 0.000 0.261 46 P C 0.434 177.736 177.300 0.004 0.000 1.183 46 P CA 0.699 63.803 63.100 0.008 0.000 0.761 46 P CB 0.419 32.131 31.700 0.019 0.000 0.785 47 G N 2.050 110.853 108.800 0.004 0.000 2.143 47 G HA2 -0.232 3.728 3.960 0.000 0.000 0.249 47 G HA3 -0.232 3.728 3.960 0.000 0.000 0.249 47 G C -0.038 174.855 174.900 -0.011 0.000 0.981 47 G CA -0.097 45.001 45.100 -0.003 0.000 0.665 47 G HN 0.608 nan 8.290 nan 0.000 0.528 48 Q N -0.354 119.438 119.800 -0.012 0.000 2.445 48 Q HA 0.664 5.004 4.340 0.000 0.000 0.281 48 Q C -0.075 175.911 176.000 -0.023 0.000 1.101 48 Q CA -0.634 55.159 55.803 -0.017 0.000 0.833 48 Q CB 1.651 30.380 28.738 -0.015 0.000 1.416 48 Q HN 0.216 nan 8.270 nan 0.000 0.451 49 S N 2.040 117.724 115.700 -0.025 0.000 2.576 49 S HA 0.227 4.697 4.470 0.000 0.000 0.276 49 S C -2.286 172.305 174.600 -0.016 0.000 1.339 49 S CA -0.888 57.291 58.200 -0.036 0.000 1.039 49 S CB 0.038 63.219 63.200 -0.030 0.000 0.902 49 S HN 0.326 nan 8.310 nan 0.000 0.516 50 P HA 0.109 nan 4.420 nan 0.000 0.266 50 P C -0.573 176.811 177.300 0.140 0.000 1.195 50 P CA -0.025 63.100 63.100 0.041 0.000 0.768 50 P CB 0.361 31.982 31.700 -0.131 0.000 0.838 51 K N 3.496 124.014 120.400 0.195 0.000 2.358 51 K HA 0.319 4.639 4.320 0.000 0.000 0.260 51 K C -0.835 175.870 176.600 0.175 0.000 0.956 51 K CA -1.011 55.364 56.287 0.146 0.000 0.834 51 K CB 0.830 33.351 32.500 0.035 0.000 1.102 51 K HN 0.282 nan 8.250 nan 0.000 0.431 52 L N 5.900 127.175 121.223 0.086 0.000 2.462 52 L HA 0.087 4.427 4.340 0.000 0.000 0.272 52 L C 0.156 176.942 176.870 -0.139 0.000 1.166 52 L CA 0.624 55.339 54.840 -0.209 0.000 0.880 52 L CB 0.376 42.291 42.059 -0.240 0.000 1.142 52 L HN 0.852 nan 8.230 nan 0.000 0.473 53 L N 4.709 125.842 121.223 -0.150 0.000 2.453 53 L HA 0.311 4.652 4.340 0.000 0.000 0.190 53 L C -0.154 176.728 176.870 0.020 0.000 1.093 53 L CA 0.035 54.820 54.840 -0.092 0.000 0.834 53 L CB 0.122 42.084 42.059 -0.163 0.000 1.090 53 L HN 0.385 nan 8.230 nan 0.000 0.489 54 V N -0.538 119.424 119.914 0.080 0.000 2.789 54 V HA 0.412 4.532 4.120 0.000 0.000 0.311 54 V C -1.273 174.920 176.094 0.166 0.000 1.073 54 V CA -0.758 61.636 62.300 0.156 0.000 0.921 54 V CB 1.780 33.750 31.823 0.247 0.000 1.009 54 V HN 0.227 nan 8.190 nan 0.000 0.426 55 Y N 0.296 120.577 120.300 -0.031 0.000 2.609 55 Y HA 0.784 5.334 4.550 0.000 0.000 0.342 55 Y C -0.234 175.710 175.900 0.072 0.000 1.058 55 Y CA -2.925 55.103 58.100 -0.120 0.000 1.055 55 Y CB 0.778 39.011 38.460 -0.378 0.000 1.292 55 Y HN 0.460 nan 8.280 nan 0.000 0.476 56 F N 1.412 121.497 119.950 0.225 0.000 3.048 56 F HA -0.184 4.343 4.527 0.000 0.000 0.269 56 F C 1.369 177.181 175.800 0.019 0.000 0.960 56 F CA 1.543 59.581 58.000 0.063 0.000 0.909 56 F CB -1.336 37.629 39.000 -0.058 0.000 0.837 56 F HN 1.214 nan 8.300 nan 0.000 0.768 57 A N -1.512 121.404 122.820 0.159 0.000 2.617 57 A HA -0.424 3.896 4.320 0.000 0.000 0.236 57 A C 1.709 179.430 177.584 0.228 0.000 0.551 57 A CA 2.398 54.556 52.037 0.201 0.000 1.144 57 A CB -1.949 17.252 19.000 0.334 0.000 1.384 57 A HN 1.613 nan 8.150 nan 0.000 0.694 58 S N -1.753 114.026 115.700 0.132 0.000 2.817 58 S HA 0.391 4.861 4.470 0.000 0.000 0.262 58 S C 0.390 174.981 174.600 -0.015 0.000 1.051 58 S CA 1.110 59.358 58.200 0.080 0.000 1.185 58 S CB -0.275 62.975 63.200 0.083 0.000 1.152 58 S HN 2.001 nan 8.310 nan 0.000 0.653 59 T N 1.146 115.617 114.554 -0.138 0.000 2.728 59 T HA 0.500 4.850 4.350 0.000 0.000 0.296 59 T C -0.147 174.414 174.700 -0.230 0.000 0.940 59 T CA -0.618 61.318 62.100 -0.273 0.000 1.013 59 T CB 0.730 69.259 68.868 -0.565 0.000 0.912 59 T HN 0.225 nan 8.240 nan 0.000 0.484 60 R N 2.173 122.640 120.500 -0.056 0.000 2.489 60 R HA 0.134 4.475 4.340 0.000 0.000 0.287 60 R C 0.587 176.960 176.300 0.121 0.000 1.053 60 R CA -0.386 55.740 56.100 0.043 0.000 1.036 60 R CB 0.458 30.796 30.300 0.064 0.000 0.966 60 R HN 0.736 nan 8.270 nan 0.000 0.432 61 E N 1.806 122.122 120.200 0.194 0.000 2.398 61 E HA -0.040 4.310 4.350 0.000 0.000 0.263 61 E C -0.625 176.046 176.600 0.118 0.000 1.046 61 E CA 0.135 56.666 56.400 0.219 0.000 0.908 61 E CB 0.873 30.635 29.700 0.103 0.000 0.963 61 E HN 0.399 nan 8.360 nan 0.000 0.431 62 S N 2.709 118.468 115.700 0.098 0.000 2.546 62 S HA 0.328 4.799 4.470 0.000 0.000 0.290 62 S C 1.051 175.678 174.600 0.046 0.000 1.290 62 S CA 0.991 59.229 58.200 0.063 0.000 1.069 62 S CB -0.507 62.721 63.200 0.046 0.000 0.846 62 S HN 1.077 nan 8.310 nan 0.000 0.495 63 G N 2.872 111.701 108.800 0.048 0.000 2.176 63 G HA2 -0.226 3.734 3.960 0.000 0.000 0.253 63 G HA3 -0.226 3.734 3.960 0.000 0.000 0.253 63 G C 0.099 175.035 174.900 0.060 0.000 0.979 63 G CA 0.084 45.211 45.100 0.045 0.000 0.641 63 G HN 0.998 nan 8.290 nan 0.000 0.530 64 V N 2.558 122.515 119.914 0.071 0.000 2.488 64 V HA 0.413 4.534 4.120 0.000 0.000 0.277 64 V C -1.163 175.031 176.094 0.167 0.000 1.046 64 V CA -1.272 61.089 62.300 0.102 0.000 0.986 64 V CB 1.167 33.028 31.823 0.065 0.000 0.989 64 V HN 0.161 nan 8.190 nan 0.000 0.475 65 P HA -0.000 nan 4.420 nan 0.000 0.265 65 P C 0.609 178.022 177.300 0.189 0.000 1.187 65 P CA -0.003 63.223 63.100 0.210 0.000 0.766 65 P CB 0.416 32.263 31.700 0.245 0.000 0.820 66 D N 3.277 123.718 120.400 0.069 0.000 2.309 66 D HA -0.183 4.457 4.640 0.000 0.000 0.212 66 D C 1.172 177.450 176.300 -0.037 0.000 0.968 66 D CA 1.101 55.117 54.000 0.028 0.000 0.882 66 D CB -0.210 40.590 40.800 0.001 0.000 0.918 66 D HN 0.283 nan 8.370 nan 0.000 0.503 67 R N -0.809 119.607 120.500 -0.140 0.000 2.193 67 R HA 0.039 4.380 4.340 0.000 0.000 0.229 67 R C 0.265 176.302 176.300 -0.438 0.000 1.110 67 R CA 0.501 56.398 56.100 -0.338 0.000 0.988 67 R CB -0.277 29.711 30.300 -0.520 0.000 0.871 67 R HN 0.183 nan 8.270 nan 0.000 0.458 68 F N 0.602 120.511 119.950 -0.068 0.000 2.411 68 F HA 0.366 4.893 4.527 0.000 0.000 0.355 68 F C 0.093 175.832 175.800 -0.101 0.000 1.117 68 F CA -0.665 57.270 58.000 -0.109 0.000 1.139 68 F CB 0.823 39.783 39.000 -0.066 0.000 1.120 68 F HN -0.210 nan 8.300 nan 0.000 0.493 69 I N 2.666 123.238 120.570 0.003 0.000 2.478 69 I HA 0.475 4.645 4.170 0.000 0.000 0.287 69 I C 0.186 176.272 176.117 -0.053 0.000 1.042 69 I CA -0.554 60.736 61.300 -0.017 0.000 1.067 69 I CB 1.959 39.937 38.000 -0.037 0.000 1.233 69 I HN 0.676 nan 8.210 nan 0.000 0.431 70 G N 3.627 112.433 108.800 0.011 0.000 2.371 70 G HA2 0.745 4.705 3.960 0.000 0.000 0.326 70 G HA3 0.745 4.705 3.960 0.000 0.000 0.326 70 G C -0.592 174.394 174.900 0.143 0.000 1.127 70 G CA -0.228 44.923 45.100 0.085 0.000 0.885 70 G HN 0.659 nan 8.290 nan 0.000 0.477 71 S N -0.289 115.538 115.700 0.212 0.000 2.688 71 S HA 0.942 5.412 4.470 0.000 0.000 0.275 71 S C -0.078 174.684 174.600 0.268 0.000 1.175 71 S CA -0.150 58.168 58.200 0.197 0.000 0.818 71 S CB 1.513 64.769 63.200 0.093 0.000 1.157 71 S HN 2.540 nan 8.310 nan 0.000 0.482 72 G N -0.092 108.786 108.800 0.130 0.000 2.570 72 G HA2 0.445 4.406 3.960 0.000 0.000 0.686 72 G HA3 0.445 4.406 3.960 0.000 0.000 0.686 72 G C -0.642 174.157 174.900 -0.168 0.000 1.257 72 G CA -0.216 44.834 45.100 -0.084 0.000 0.846 72 G HN 2.207 nan 8.290 nan 0.000 0.627 73 S N -0.782 114.632 115.700 -0.476 0.000 2.565 73 S HA 0.991 5.461 4.470 0.000 0.000 0.269 73 S C 0.993 175.350 174.600 -0.404 0.000 1.153 73 S CA 0.635 58.660 58.200 -0.292 0.000 0.835 73 S CB 1.432 64.607 63.200 -0.041 0.000 1.122 73 S HN 3.015 nan 8.310 nan 0.000 0.462 74 G N 1.641 110.362 108.800 -0.132 0.000 3.377 74 G HA2 -0.359 3.601 3.960 0.000 0.000 0.304 74 G HA3 -0.359 3.601 3.960 0.000 0.000 0.304 74 G C 0.895 175.752 174.900 -0.072 0.000 1.366 74 G CA 1.546 46.590 45.100 -0.093 0.000 1.020 74 G HN 2.144 nan 8.290 nan 0.000 0.621 75 T N -2.139 112.307 114.554 -0.180 0.000 2.975 75 T HA 0.475 4.825 4.350 0.000 0.000 0.257 75 T C 0.075 174.703 174.700 -0.120 0.000 1.003 75 T CA 1.139 63.210 62.100 -0.049 0.000 0.932 75 T CB 0.737 69.585 68.868 -0.032 0.000 1.087 75 T HN 0.432 nan 8.240 nan 0.000 0.512 76 D N 0.782 120.916 120.400 -0.444 0.000 2.408 76 D HA 0.653 5.293 4.640 0.000 0.000 0.243 76 D C -1.290 174.653 176.300 -0.595 0.000 1.075 76 D CA -0.278 53.534 54.000 -0.313 0.000 0.832 76 D CB 1.137 41.832 40.800 -0.174 0.000 1.162 76 D HN 0.230 nan 8.370 nan 0.000 0.515 77 F N 0.318 120.343 119.950 0.125 0.000 2.603 77 F HA 0.644 5.171 4.527 0.000 0.000 0.317 77 F C 0.299 176.291 175.800 0.320 0.000 1.066 77 F CA -0.723 57.405 58.000 0.214 0.000 0.941 77 F CB 2.436 41.566 39.000 0.216 0.000 1.291 77 F HN -0.028 nan 8.300 nan 0.000 0.472 78 T N 2.606 117.473 114.554 0.523 0.000 2.916 78 T HA 0.544 4.894 4.350 0.000 0.000 0.298 78 T C -1.838 172.884 174.700 0.038 0.000 1.031 78 T CA -0.456 61.806 62.100 0.270 0.000 0.993 78 T CB 1.805 70.737 68.868 0.107 0.000 1.045 78 T HN 0.430 nan 8.240 nan 0.000 0.454 79 L N 3.403 124.362 121.223 -0.440 0.000 2.316 79 L HA 0.606 4.946 4.340 0.000 0.000 0.280 79 L C -0.359 176.231 176.870 -0.467 0.000 1.006 79 L CA 0.025 54.377 54.840 -0.812 0.000 0.836 79 L CB 1.312 42.248 42.059 -1.871 0.000 1.221 79 L HN 0.627 nan 8.230 nan 0.000 0.418 80 T N 6.437 120.815 114.554 -0.294 0.000 2.767 80 T HA 0.556 4.906 4.350 0.000 0.000 0.288 80 T C 0.098 174.642 174.700 -0.259 0.000 0.963 80 T CA -0.015 61.949 62.100 -0.228 0.000 1.019 80 T CB 0.627 69.407 68.868 -0.148 0.000 0.923 80 T HN 0.420 nan 8.240 nan 0.000 0.468 81 I N 3.136 123.527 120.570 -0.297 0.000 2.371 81 I HA 0.169 4.339 4.170 0.000 0.000 0.282 81 I C 1.518 177.465 176.117 -0.284 0.000 1.031 81 I CA -0.573 60.496 61.300 -0.385 0.000 1.180 81 I CB 1.288 39.033 38.000 -0.425 0.000 1.336 81 I HN 0.731 nan 8.210 nan 0.000 0.467 82 S N 2.562 118.105 115.700 -0.263 0.000 2.423 82 S HA -0.068 4.403 4.470 0.000 0.000 0.231 82 S C 0.973 175.477 174.600 -0.160 0.000 1.014 82 S CA 0.441 58.534 58.200 -0.179 0.000 0.965 82 S CB 0.076 63.186 63.200 -0.151 0.000 0.785 82 S HN 0.576 nan 8.310 nan 0.000 0.495 83 S N 1.210 116.792 115.700 -0.196 0.000 2.385 83 S HA 0.391 4.861 4.470 0.000 0.000 0.191 83 S C -0.538 173.961 174.600 -0.169 0.000 1.196 83 S CA -0.598 57.511 58.200 -0.152 0.000 1.178 83 S CB 0.610 63.735 63.200 -0.125 0.000 1.258 83 S HN 0.833 nan 8.310 nan 0.000 0.430 84 V N 3.644 123.472 119.914 -0.144 0.000 2.673 84 V HA 0.532 4.652 4.120 0.000 0.000 0.303 84 V C -0.305 175.746 176.094 -0.073 0.000 1.046 84 V CA 0.370 62.601 62.300 -0.115 0.000 1.126 84 V CB 0.950 32.732 31.823 -0.068 0.000 0.934 84 V HN 0.750 nan 8.190 nan 0.000 0.487 85 Q N 3.974 123.747 119.800 -0.046 0.000 2.297 85 Q HA 0.629 4.969 4.340 0.000 0.000 0.269 85 Q C 1.235 177.235 176.000 0.001 0.000 1.051 85 Q CA -0.134 55.654 55.803 -0.024 0.000 0.869 85 Q CB 1.824 30.552 28.738 -0.017 0.000 1.346 85 Q HN 0.963 nan 8.270 nan 0.000 0.457 86 A N 1.244 124.056 122.820 -0.013 0.000 1.958 86 A HA -0.283 4.037 4.320 0.000 0.000 0.221 86 A C 1.614 179.200 177.584 0.003 0.000 1.178 86 A CA 2.394 54.420 52.037 -0.019 0.000 0.642 86 A CB -0.533 18.445 19.000 -0.037 0.000 0.816 86 A HN 0.829 nan 8.150 nan 0.000 0.453 87 E N -0.731 119.483 120.200 0.024 0.000 2.347 87 E HA -0.156 4.194 4.350 0.000 0.000 0.196 87 E C 0.494 177.145 176.600 0.085 0.000 1.008 87 E CA 0.978 57.403 56.400 0.042 0.000 0.852 87 E CB -0.321 29.409 29.700 0.049 0.000 0.783 87 E HN 0.456 nan 8.360 nan 0.000 0.505 88 D N 1.212 121.691 120.400 0.132 0.000 2.371 88 D HA -0.018 4.622 4.640 0.000 0.000 0.221 88 D C 0.662 177.094 176.300 0.220 0.000 0.986 88 D CA 0.218 54.372 54.000 0.257 0.000 0.899 88 D CB -0.150 40.828 40.800 0.295 0.000 0.902 88 D HN 0.265 nan 8.370 nan 0.000 0.530 89 L N 1.067 122.356 121.223 0.110 0.000 2.562 89 L HA 0.166 4.506 4.340 0.000 0.000 0.271 89 L C 0.134 177.011 176.870 0.011 0.000 1.167 89 L CA 0.454 55.340 54.840 0.076 0.000 0.917 89 L CB 0.057 42.134 42.059 0.030 0.000 1.187 89 L HN 0.023 nan 8.230 nan 0.000 0.482 90 S N 2.018 117.708 115.700 -0.016 0.000 2.636 90 S HA 0.372 4.843 4.470 0.000 0.000 0.266 90 S C -1.627 172.857 174.600 -0.194 0.000 1.116 90 S CA -1.072 57.033 58.200 -0.157 0.000 0.893 90 S CB 0.395 63.388 63.200 -0.345 0.000 1.171 90 S HN 0.618 nan 8.310 nan 0.000 0.482 91 D N 0.518 120.732 120.400 -0.310 0.000 2.168 91 D HA 0.627 5.268 4.640 0.000 0.000 0.246 91 D C -1.370 174.536 176.300 -0.657 0.000 1.050 91 D CA 0.084 53.831 54.000 -0.422 0.000 0.857 91 D CB 0.905 41.389 40.800 -0.526 0.000 1.169 91 D HN 0.381 nan 8.370 nan 0.000 0.453 92 F N 1.700 121.453 119.950 -0.329 0.000 2.426 92 F HA 0.379 4.907 4.527 0.000 0.000 0.348 92 F C -0.186 175.554 175.800 -0.101 0.000 1.124 92 F CA -0.811 57.137 58.000 -0.086 0.000 1.008 92 F CB 0.837 39.896 39.000 0.097 0.000 1.139 92 F HN 0.099 nan 8.300 nan 0.000 0.452 93 F N 2.550 122.794 119.950 0.491 0.000 2.458 93 F HA 0.515 5.042 4.527 0.000 0.000 0.336 93 F C 0.339 176.348 175.800 0.348 0.000 1.114 93 F CA -1.420 56.810 58.000 0.383 0.000 0.987 93 F CB 1.100 40.270 39.000 0.283 0.000 1.130 93 F HN 0.505 nan 8.300 nan 0.000 0.458 94 c N 2.540 121.247 118.600 0.177 0.000 2.398 94 c HA 0.786 5.356 4.570 0.000 0.000 0.364 94 c C -0.514 173.533 174.090 -0.072 0.000 1.219 94 c CA -0.501 55.615 56.329 -0.354 0.000 2.312 94 c CB 1.293 43.183 42.510 -1.034 0.000 2.428 94 c HN 0.893 nan 8.230 nan 0.000 0.564 95 Q N 1.876 121.555 119.800 -0.202 0.000 2.268 95 Q HA 0.330 4.670 4.340 0.000 0.000 0.266 95 Q C -1.301 174.536 176.000 -0.272 0.000 1.006 95 Q CA -0.050 55.576 55.803 -0.296 0.000 0.824 95 Q CB 1.957 30.434 28.738 -0.435 0.000 1.306 95 Q HN 0.974 nan 8.270 nan 0.000 0.424 96 Q N 2.275 121.928 119.800 -0.244 0.000 2.286 96 Q HA 0.152 4.492 4.340 0.000 0.000 0.267 96 Q C -0.478 175.481 176.000 -0.068 0.000 1.028 96 Q CA 0.409 56.108 55.803 -0.174 0.000 0.901 96 Q CB 0.122 28.811 28.738 -0.081 0.000 1.183 96 Q HN 0.681 nan 8.270 nan 0.000 0.392 97 H N 0.732 119.747 119.070 -0.092 0.000 2.524 97 H HA 0.217 4.774 4.556 0.000 0.000 0.297 97 H C -0.296 175.183 175.328 0.251 0.000 1.115 97 H CA -0.647 55.289 56.048 -0.187 0.000 1.027 97 H CB -0.132 29.376 29.762 -0.424 0.000 1.591 97 H HN 0.770 nan 8.280 nan 0.000 0.543 98 Y N 0.649 121.039 120.300 0.149 0.000 2.266 98 Y HA 0.302 4.852 4.550 0.000 0.000 0.294 98 Y C 0.321 176.310 175.900 0.149 0.000 1.127 98 Y CA 0.450 58.588 58.100 0.063 0.000 1.140 98 Y CB 0.768 39.153 38.460 -0.126 0.000 1.071 98 Y HN 0.348 nan 8.280 nan 0.000 0.525 99 S N -0.244 115.628 115.700 0.287 0.000 2.546 99 S HA 0.377 4.847 4.470 0.000 0.000 0.272 99 S C -0.888 173.577 174.600 -0.225 0.000 1.140 99 S CA -0.568 57.647 58.200 0.023 0.000 0.920 99 S CB 0.714 63.981 63.200 0.112 0.000 1.083 99 S HN 0.375 nan 8.310 nan 0.000 0.476 100 T N 2.956 117.211 114.554 -0.498 0.000 2.919 100 T HA 0.508 4.858 4.350 0.000 0.000 0.302 100 T C -2.379 172.153 174.700 -0.281 0.000 1.031 100 T CA -1.120 60.596 62.100 -0.640 0.000 1.127 100 T CB 0.156 68.696 68.868 -0.547 0.000 0.952 100 T HN 0.469 nan 8.240 nan 0.000 0.540 101 P HA 0.168 nan 4.420 nan 0.000 0.271 101 P C -0.830 176.347 177.300 -0.206 0.000 1.216 101 P CA -0.514 62.445 63.100 -0.236 0.000 0.771 101 P CB 0.213 31.856 31.700 -0.095 0.000 0.864 102 Y N 1.134 121.416 120.300 -0.030 0.000 2.425 102 Y HA 0.244 4.795 4.550 0.000 0.000 0.331 102 Y C 1.495 177.319 175.900 -0.127 0.000 1.157 102 Y CA 0.061 58.106 58.100 -0.092 0.000 1.372 102 Y CB 0.536 38.922 38.460 -0.123 0.000 1.253 102 Y HN 0.338 nan 8.280 nan 0.000 0.536 103 T N 0.589 115.127 114.554 -0.026 0.000 2.876 103 T HA 0.641 4.991 4.350 0.000 0.000 0.289 103 T C -0.906 173.683 174.700 -0.185 0.000 1.014 103 T CA -0.966 61.115 62.100 -0.033 0.000 0.986 103 T CB 1.122 70.005 68.868 0.025 0.000 1.021 103 T HN 0.298 nan 8.240 nan 0.000 0.458 104 F N 0.590 120.533 119.950 -0.011 0.000 2.440 104 F HA 0.685 5.212 4.527 0.000 0.000 0.328 104 F C 1.357 177.172 175.800 0.024 0.000 1.070 104 F CA -0.631 57.356 58.000 -0.021 0.000 1.011 104 F CB 1.296 40.221 39.000 -0.125 0.000 1.226 104 F HN 0.953 nan 8.300 nan 0.000 0.491 105 G N -0.061 108.899 108.800 0.267 0.000 2.599 105 G HA2 0.381 4.341 3.960 0.000 0.000 0.264 105 G HA3 0.381 4.341 3.960 0.000 0.000 0.264 105 G C 0.926 176.030 174.900 0.340 0.000 1.200 105 G CA -0.278 44.965 45.100 0.237 0.000 0.896 105 G HN 0.906 nan 8.290 nan 0.000 0.536 106 G N -1.355 107.609 108.800 0.272 0.000 2.534 106 G HA2 0.458 4.419 3.960 0.000 0.000 0.217 106 G HA3 0.458 4.419 3.960 0.000 0.000 0.217 106 G C 0.975 176.108 174.900 0.389 0.000 1.128 106 G CA 1.001 46.274 45.100 0.288 0.000 0.784 106 G HN 1.978 nan 8.290 nan 0.000 0.542 107 G N -2.145 106.842 108.800 0.312 0.000 2.570 107 G HA2 0.227 4.187 3.960 0.000 0.000 0.686 107 G HA3 0.227 4.187 3.960 0.000 0.000 0.686 107 G C -0.707 174.224 174.900 0.052 0.000 1.257 107 G CA -0.386 44.735 45.100 0.035 0.000 0.846 107 G HN 0.618 nan 8.290 nan 0.000 0.627 108 T N 1.161 115.732 114.554 0.027 0.000 2.840 108 T HA 0.535 4.885 4.350 0.000 0.000 0.287 108 T C 0.102 174.853 174.700 0.085 0.000 0.991 108 T CA -0.612 61.544 62.100 0.094 0.000 0.964 108 T CB 1.716 70.676 68.868 0.154 0.000 0.954 108 T HN 0.691 nan 8.240 nan 0.000 0.438 109 K N 3.135 123.574 120.400 0.065 0.000 2.234 109 K HA 0.496 4.816 4.320 0.000 0.000 0.282 109 K C -0.960 175.714 176.600 0.122 0.000 1.039 109 K CA -0.729 55.600 56.287 0.070 0.000 0.928 109 K CB 0.573 33.102 32.500 0.049 0.000 1.039 109 K HN 0.382 nan 8.250 nan 0.000 0.470 110 L N 5.253 126.577 121.223 0.169 0.000 2.305 110 L HA 0.305 4.645 4.340 0.000 0.000 0.284 110 L C -0.838 176.113 176.870 0.135 0.000 1.013 110 L CA 0.002 54.946 54.840 0.173 0.000 0.819 110 L CB 1.195 43.423 42.059 0.281 0.000 1.227 110 L HN 0.699 nan 8.230 nan 0.000 0.417 111 E N 5.321 125.592 120.200 0.118 0.000 2.221 111 E HA 0.476 4.826 4.350 0.000 0.000 0.268 111 E C -1.136 175.530 176.600 0.110 0.000 0.933 111 E CA -1.009 55.466 56.400 0.126 0.000 0.809 111 E CB 2.219 32.020 29.700 0.168 0.000 1.190 111 E HN 0.365 nan 8.360 nan 0.000 0.406 112 I N 1.758 122.383 120.570 0.091 0.000 2.353 112 I HA 0.261 4.431 4.170 0.000 0.000 0.293 112 I C 0.274 176.419 176.117 0.047 0.000 0.992 112 I CA -0.731 60.592 61.300 0.038 0.000 1.268 112 I CB 0.821 38.806 38.000 -0.025 0.000 1.387 112 I HN 0.486 nan 8.210 nan 0.000 0.478 113 K N 6.398 126.803 120.400 0.010 0.000 2.172 113 K HA 0.614 4.934 4.320 0.000 0.000 0.276 113 K C -0.221 176.239 176.600 -0.234 0.000 1.013 113 K CA -0.538 55.727 56.287 -0.037 0.000 0.913 113 K CB 1.593 34.122 32.500 0.049 0.000 1.055 113 K HN 0.631 nan 8.250 nan 0.000 0.461 114 R N 0.315 120.493 120.500 -0.536 0.000 2.844 114 R HA 0.606 4.946 4.340 0.000 0.000 0.264 114 R C -1.435 174.636 176.300 -0.381 0.000 1.077 114 R CA -1.010 54.826 56.100 -0.441 0.000 0.953 114 R CB 0.259 30.297 30.300 -0.437 0.000 1.272 114 R HN 0.488 nan 8.270 nan 0.000 0.447 115 A N 0.621 123.335 122.820 -0.177 0.000 2.425 115 A HA 0.290 4.610 4.320 0.000 0.000 0.242 115 A C -0.646 176.991 177.584 0.087 0.000 1.077 115 A CA -0.156 51.868 52.037 -0.021 0.000 0.781 115 A CB -0.207 18.794 19.000 0.002 0.000 1.020 115 A HN 0.621 nan 8.150 nan 0.000 0.494 116 D N 0.395 120.924 120.400 0.215 0.000 2.443 116 D HA 0.457 5.097 4.640 0.000 0.000 0.239 116 D C 0.127 176.589 176.300 0.270 0.000 1.136 116 D CA 1.381 55.583 54.000 0.337 0.000 0.879 116 D CB 1.007 41.963 40.800 0.259 0.000 1.195 116 D HN 0.751 nan 8.370 nan 0.000 0.443 117 A N 1.060 124.092 122.820 0.353 0.000 2.449 117 A HA 0.713 5.033 4.320 0.000 0.000 0.302 117 A C -0.653 177.086 177.584 0.258 0.000 1.048 117 A CA -0.725 51.464 52.037 0.254 0.000 0.708 117 A CB 1.576 20.699 19.000 0.204 0.000 1.274 117 A HN 0.529 nan 8.150 nan 0.000 0.410 118 A N 3.337 126.258 122.820 0.169 0.000 2.363 118 A HA 0.732 5.052 4.320 0.000 0.000 0.270 118 A C -2.338 175.285 177.584 0.066 0.000 1.121 118 A CA -1.453 50.647 52.037 0.105 0.000 0.800 118 A CB -0.267 18.789 19.000 0.093 0.000 1.052 118 A HN 0.588 nan 8.150 nan 0.000 0.493 119 P HA 0.162 nan 4.420 nan 0.000 0.271 119 P C -0.397 176.931 177.300 0.047 0.000 1.216 119 P CA 0.131 63.259 63.100 0.047 0.000 0.776 119 P CB 0.564 32.158 31.700 -0.177 0.000 0.881 120 T N 2.543 117.151 114.554 0.091 0.000 2.729 120 T HA 0.264 4.614 4.350 0.000 0.000 0.296 120 T C 0.253 175.000 174.700 0.079 0.000 0.928 120 T CA -0.221 61.922 62.100 0.071 0.000 1.045 120 T CB 0.135 69.050 68.868 0.077 0.000 0.902 120 T HN 0.096 nan 8.240 nan 0.000 0.500 121 V N 3.692 123.629 119.914 0.039 0.000 2.435 121 V HA 0.549 4.669 4.120 0.000 0.000 0.290 121 V C 0.130 176.231 176.094 0.012 0.000 1.030 121 V CA -0.671 61.644 62.300 0.026 0.000 0.881 121 V CB 1.685 33.486 31.823 -0.037 0.000 0.983 121 V HN 0.898 nan 8.190 nan 0.000 0.445 122 S N 4.927 120.651 115.700 0.040 0.000 2.594 122 S HA 0.627 5.098 4.470 0.000 0.000 0.296 122 S C -0.563 173.881 174.600 -0.260 0.000 1.124 122 S CA -0.356 57.769 58.200 -0.126 0.000 1.011 122 S CB 1.702 64.885 63.200 -0.028 0.000 1.016 122 S HN 0.679 nan 8.310 nan 0.000 0.485 123 I N 3.043 123.379 120.570 -0.389 0.000 2.488 123 I HA 0.620 4.790 4.170 0.000 0.000 0.299 123 I C -1.680 174.066 176.117 -0.618 0.000 0.984 123 I CA -0.891 60.264 61.300 -0.242 0.000 1.250 123 I CB 0.732 38.767 38.000 0.057 0.000 1.389 123 I HN 0.537 nan 8.210 nan 0.000 0.488 124 F N 6.480 126.389 119.950 -0.067 0.000 2.536 124 F HA 0.475 5.002 4.527 0.000 0.000 0.322 124 F C -2.306 173.305 175.800 -0.315 0.000 1.144 124 F CA -2.134 55.742 58.000 -0.206 0.000 0.924 124 F CB 1.308 40.181 39.000 -0.210 0.000 1.181 124 F HN 0.255 nan 8.300 nan 0.000 0.438 125 P HA 0.205 nan 4.420 nan 0.000 0.271 125 P C -2.571 174.575 177.300 -0.258 0.000 1.218 125 P CA -1.281 61.460 63.100 -0.598 0.000 0.780 125 P CB 0.054 31.314 31.700 -0.732 0.000 0.901 126 P HA -0.027 nan 4.420 nan 0.000 0.261 126 P C 0.262 177.449 177.300 -0.189 0.000 1.183 126 P CA 0.481 63.398 63.100 -0.305 0.000 0.761 126 P CB 0.144 31.492 31.700 -0.588 0.000 0.785 127 S N 2.527 118.140 115.700 -0.144 0.000 2.566 127 S HA -0.025 4.445 4.470 0.000 0.000 0.280 127 S C 1.795 176.352 174.600 -0.071 0.000 1.343 127 S CA 0.195 58.340 58.200 -0.092 0.000 1.036 127 S CB 0.171 63.322 63.200 -0.081 0.000 0.866 127 S HN 0.471 nan 8.310 nan 0.000 0.526 128 S N 2.007 117.682 115.700 -0.042 0.000 2.370 128 S HA -0.164 4.306 4.470 0.000 0.000 0.226 128 S C 1.730 176.316 174.600 -0.024 0.000 1.033 128 S CA 1.861 60.049 58.200 -0.021 0.000 1.011 128 S CB -0.634 62.560 63.200 -0.010 0.000 0.852 128 S HN 0.874 nan 8.310 nan 0.000 0.457 129 E N 0.232 120.414 120.200 -0.030 0.000 2.427 129 E HA -0.137 4.213 4.350 0.000 0.000 0.196 129 E C 1.977 178.553 176.600 -0.039 0.000 1.028 129 E CA 0.839 57.222 56.400 -0.029 0.000 0.864 129 E CB -0.249 29.435 29.700 -0.027 0.000 0.813 129 E HN 0.637 nan 8.360 nan 0.000 0.514 130 Q N 2.111 121.877 119.800 -0.057 0.000 2.033 130 Q HA -0.122 4.219 4.340 0.000 0.000 0.196 130 Q C 2.234 178.191 176.000 -0.071 0.000 0.970 130 Q CA 1.473 57.231 55.803 -0.075 0.000 0.828 130 Q CB -0.256 28.417 28.738 -0.109 0.000 0.895 130 Q HN 0.387 nan 8.270 nan 0.000 0.440 131 L N -0.164 121.016 121.223 -0.071 0.000 2.109 131 L HA 0.118 4.458 4.340 0.000 0.000 0.207 131 L C 1.916 178.779 176.870 -0.012 0.000 1.086 131 L CA 1.660 56.474 54.840 -0.044 0.000 0.760 131 L CB -2.007 40.041 42.059 -0.018 0.000 0.910 131 L HN 0.250 nan 8.230 nan 0.000 0.437 132 T N -3.906 110.642 114.554 -0.009 0.000 3.722 132 T HA 0.180 4.530 4.350 0.000 0.000 0.247 132 T C 1.018 175.713 174.700 -0.009 0.000 1.004 132 T CA 0.569 62.667 62.100 -0.002 0.000 0.947 132 T CB -0.381 68.486 68.868 -0.001 0.000 1.114 132 T HN 0.402 nan 8.240 nan 0.000 0.633 133 S N -1.603 114.088 115.700 -0.014 0.000 2.648 133 S HA 0.523 4.993 4.470 0.000 0.000 0.270 133 S C 1.237 175.828 174.600 -0.016 0.000 1.034 133 S CA 0.532 58.722 58.200 -0.017 0.000 1.376 133 S CB 0.141 63.326 63.200 -0.025 0.000 1.227 133 S HN 0.917 nan 8.310 nan 0.000 0.676 134 G N 0.662 109.453 108.800 -0.015 0.000 3.532 134 G HA2 0.073 4.033 3.960 0.000 0.000 0.196 134 G HA3 0.073 4.033 3.960 0.000 0.000 0.196 134 G C 0.482 175.372 174.900 -0.016 0.000 2.074 134 G CA 0.140 45.233 45.100 -0.011 0.000 1.323 134 G HN 0.920 nan 8.290 nan 0.000 0.439 135 G N 0.048 108.827 108.800 -0.035 0.000 2.537 135 G HA2 0.795 4.755 3.960 0.000 0.000 0.297 135 G HA3 0.795 4.755 3.960 0.000 0.000 0.297 135 G C -0.304 174.539 174.900 -0.095 0.000 1.310 135 G CA 0.321 45.390 45.100 -0.052 0.000 1.027 135 G HN 1.819 nan 8.290 nan 0.000 0.505 136 A N -0.098 122.634 122.820 -0.146 0.000 2.485 136 A HA 0.658 4.978 4.320 0.000 0.000 0.285 136 A C -0.331 177.057 177.584 -0.326 0.000 1.045 136 A CA -0.170 51.694 52.037 -0.289 0.000 0.792 136 A CB 1.027 19.766 19.000 -0.434 0.000 1.307 136 A HN 1.684 nan 8.150 nan 0.000 0.406 137 S N 0.997 116.508 115.700 -0.313 0.000 2.502 137 S HA 0.754 5.224 4.470 0.000 0.000 0.304 137 S C -0.529 173.892 174.600 -0.298 0.000 1.097 137 S CA -0.713 57.315 58.200 -0.287 0.000 1.045 137 S CB 1.518 64.596 63.200 -0.203 0.000 1.019 137 S HN 1.043 nan 8.310 nan 0.000 0.481 138 V N 3.070 122.791 119.914 -0.323 0.000 2.394 138 V HA 0.486 4.606 4.120 0.000 0.000 0.282 138 V C -0.146 175.890 176.094 -0.096 0.000 1.031 138 V CA -0.668 61.516 62.300 -0.193 0.000 0.881 138 V CB 1.120 32.837 31.823 -0.177 0.000 0.982 138 V HN 0.823 nan 8.190 nan 0.000 0.451 139 V N 3.689 123.638 119.914 0.059 0.000 2.547 139 V HA 0.453 4.573 4.120 0.000 0.000 0.299 139 V C -0.182 176.048 176.094 0.226 0.000 1.040 139 V CA -0.439 61.886 62.300 0.041 0.000 0.913 139 V CB 1.856 33.510 31.823 -0.282 0.000 0.992 139 V HN 0.996 nan 8.190 nan 0.000 0.449 140 c N 5.698 124.413 118.600 0.192 0.000 2.381 140 c HA 0.659 5.229 4.570 0.000 0.000 0.328 140 c C -0.793 173.349 174.090 0.086 0.000 1.190 140 c CA -0.714 55.685 56.329 0.117 0.000 1.369 140 c CB -0.043 42.463 42.510 -0.006 0.000 2.029 140 c HN 0.668 nan 8.230 nan 0.000 0.448 141 F N 5.816 125.915 119.950 0.248 0.000 2.410 141 F HA 0.615 5.142 4.527 0.000 0.000 0.349 141 F C 0.009 175.868 175.800 0.099 0.000 1.117 141 F CA -0.938 57.164 58.000 0.171 0.000 1.104 141 F CB 1.137 40.280 39.000 0.239 0.000 1.122 141 F HN 0.248 nan 8.300 nan 0.000 0.483 142 L N 4.469 125.864 121.223 0.288 0.000 2.295 142 L HA 0.367 4.707 4.340 0.000 0.000 0.281 142 L C -0.421 176.649 176.870 0.333 0.000 1.018 142 L CA -0.303 54.653 54.840 0.192 0.000 0.841 142 L CB 0.812 42.880 42.059 0.016 0.000 1.218 142 L HN 0.498 nan 8.230 nan 0.000 0.424 143 N N 3.216 122.075 118.700 0.264 0.000 2.361 143 N HA 0.409 5.149 4.740 0.000 0.000 0.302 143 N C -0.692 174.931 175.510 0.188 0.000 1.074 143 N CA -0.815 52.345 53.050 0.184 0.000 0.850 143 N CB 1.019 39.561 38.487 0.092 0.000 1.228 143 N HN 0.491 nan 8.380 nan 0.000 0.491 144 N N 1.467 120.194 118.700 0.046 0.000 2.681 144 N HA -0.187 4.553 4.740 0.000 0.000 0.259 144 N C -1.457 174.109 175.510 0.093 0.000 1.066 144 N CA 0.850 53.899 53.050 -0.001 0.000 0.717 144 N CB -1.158 37.340 38.487 0.017 0.000 0.885 144 N HN 0.413 nan 8.380 nan 0.000 0.547 145 F N -1.088 118.906 119.950 0.074 0.000 2.593 145 F HA 0.815 5.342 4.527 0.000 0.000 0.320 145 F C -0.709 175.261 175.800 0.283 0.000 1.060 145 F CA -1.308 56.721 58.000 0.047 0.000 0.940 145 F CB 1.359 40.203 39.000 -0.260 0.000 1.268 145 F HN 0.024 nan 8.300 nan 0.000 0.475 146 Y N 2.415 122.973 120.300 0.430 0.000 2.479 146 Y HA 0.568 5.118 4.550 0.000 0.000 0.338 146 Y C -2.919 173.307 175.900 0.543 0.000 1.055 146 Y CA -2.230 56.146 58.100 0.460 0.000 1.023 146 Y CB 2.652 41.269 38.460 0.263 0.000 1.287 146 Y HN 0.510 nan 8.280 nan 0.000 0.447 147 P HA 0.165 nan 4.420 nan 0.000 0.293 147 P C -0.310 177.025 177.300 0.057 0.000 1.304 147 P CA -0.240 62.496 63.100 -0.606 0.000 0.767 147 P CB 1.045 32.392 31.700 -0.590 0.000 1.247 148 K N -0.639 119.603 120.400 -0.264 0.000 2.283 148 K HA -0.085 4.235 4.320 0.000 0.000 0.202 148 K C -0.440 176.262 176.600 0.170 0.000 1.048 148 K CA 0.996 57.117 56.287 -0.277 0.000 0.948 148 K CB -0.863 30.982 32.500 -1.091 0.000 0.742 148 K HN 0.252 nan 8.250 nan 0.000 0.458 149 D N 1.284 121.717 120.400 0.054 0.000 2.417 149 D HA 0.265 4.905 4.640 0.000 0.000 0.250 149 D C -0.539 175.904 176.300 0.238 0.000 1.166 149 D CA 0.481 54.523 54.000 0.071 0.000 0.881 149 D CB 0.837 41.610 40.800 -0.045 0.000 1.164 149 D HN 0.254 nan 8.370 nan 0.000 0.467 150 I N 1.687 122.431 120.570 0.290 0.000 2.984 150 I HA 0.341 4.511 4.170 0.000 0.000 0.303 150 I C -1.760 174.483 176.117 0.210 0.000 1.381 150 I CA -0.773 60.641 61.300 0.190 0.000 0.988 150 I CB 2.160 40.104 38.000 -0.094 0.000 1.307 150 I HN 0.289 nan 8.210 nan 0.000 0.460 151 N N 3.447 122.188 118.700 0.067 0.000 2.260 151 N HA 0.661 5.401 4.740 0.000 0.000 0.293 151 N C -2.023 173.465 175.510 -0.037 0.000 1.058 151 N CA -0.376 52.710 53.050 0.059 0.000 0.824 151 N CB 2.380 40.896 38.487 0.048 0.000 1.551 151 N HN 0.244 nan 8.380 nan 0.000 0.475 152 V N 3.104 122.993 119.914 -0.042 0.000 2.417 152 V HA 0.489 4.610 4.120 0.000 0.000 0.291 152 V C -0.186 175.827 176.094 -0.134 0.000 1.024 152 V CA -0.725 61.482 62.300 -0.156 0.000 0.861 152 V CB 1.481 33.186 31.823 -0.196 0.000 0.985 152 V HN 0.532 nan 8.190 nan 0.000 0.436 153 K N 3.827 124.098 120.400 -0.214 0.000 2.293 153 K HA 0.365 4.685 4.320 0.000 0.000 0.267 153 K C -1.327 175.140 176.600 -0.222 0.000 1.010 153 K CA -0.278 55.933 56.287 -0.127 0.000 0.875 153 K CB 1.670 34.122 32.500 -0.080 0.000 1.106 153 K HN 0.637 nan 8.250 nan 0.000 0.450 154 W N 2.715 124.019 121.300 0.006 0.000 2.417 154 W HA 0.327 4.987 4.660 0.000 0.000 0.317 154 W C 0.353 176.865 176.519 -0.012 0.000 1.121 154 W CA -0.572 56.779 57.345 0.011 0.000 1.208 154 W CB 1.210 30.687 29.460 0.029 0.000 1.253 154 W HN 0.146 nan 8.180 nan 0.000 0.533 155 K N 4.095 124.636 120.400 0.235 0.000 2.507 155 K HA 0.367 4.688 4.320 0.000 0.000 0.252 155 K C -0.960 175.637 176.600 -0.005 0.000 0.943 155 K CA -0.858 55.474 56.287 0.075 0.000 0.808 155 K CB 1.642 34.143 32.500 0.001 0.000 1.142 155 K HN 0.213 nan 8.250 nan 0.000 0.426 156 I N 3.872 124.378 120.570 -0.106 0.000 2.291 156 I HA 0.074 4.244 4.170 0.000 0.000 0.292 156 I C -0.015 175.914 176.117 -0.313 0.000 1.064 156 I CA 0.162 61.265 61.300 -0.330 0.000 1.269 156 I CB 0.325 38.069 38.000 -0.426 0.000 1.418 156 I HN 0.770 nan 8.210 nan 0.000 0.485 157 D N 5.383 125.582 120.400 -0.335 0.000 2.945 157 D HA -0.185 4.455 4.640 0.000 0.000 0.225 157 D C 1.181 177.404 176.300 -0.129 0.000 1.158 157 D CA 1.441 55.317 54.000 -0.207 0.000 0.805 157 D CB -1.024 39.695 40.800 -0.134 0.000 1.098 157 D HN 1.092 nan 8.370 nan 0.000 0.426 158 G N -0.925 107.805 108.800 -0.118 0.000 2.141 158 G HA2 -0.211 3.749 3.960 0.000 0.000 0.242 158 G HA3 -0.211 3.749 3.960 0.000 0.000 0.242 158 G C 0.195 175.061 174.900 -0.057 0.000 0.982 158 G CA 0.745 45.800 45.100 -0.074 0.000 0.662 158 G HN 1.251 nan 8.290 nan 0.000 0.527 159 S N -0.592 115.069 115.700 -0.065 0.000 2.513 159 S HA 0.709 5.179 4.470 0.000 0.000 0.299 159 S C -0.207 174.377 174.600 -0.027 0.000 1.087 159 S CA -0.721 57.452 58.200 -0.044 0.000 1.012 159 S CB 2.552 65.722 63.200 -0.050 0.000 1.044 159 S HN 0.322 nan 8.310 nan 0.000 0.485 160 E N 0.758 120.954 120.200 -0.006 0.000 2.467 160 E HA 0.145 4.495 4.350 0.000 0.000 0.264 160 E C -0.197 176.422 176.600 0.030 0.000 1.020 160 E CA 0.424 56.837 56.400 0.021 0.000 0.945 160 E CB 0.419 30.131 29.700 0.021 0.000 0.942 160 E HN 0.505 nan 8.360 nan 0.000 0.449 161 R N 1.170 121.715 120.500 0.075 0.000 2.536 161 R HA 0.055 4.395 4.340 0.000 0.000 0.269 161 R C -1.015 175.359 176.300 0.123 0.000 1.113 161 R CA -0.151 55.994 56.100 0.075 0.000 0.948 161 R CB 0.715 31.050 30.300 0.059 0.000 1.237 161 R HN 0.578 nan 8.270 nan 0.000 0.441 162 Q N 1.367 121.215 119.800 0.081 0.000 1.985 162 Q HA 0.203 4.543 4.340 0.000 0.000 0.199 162 Q C -0.323 175.708 176.000 0.050 0.000 0.776 162 Q CA -0.323 55.536 55.803 0.094 0.000 0.988 162 Q CB 0.364 29.162 28.738 0.101 0.000 1.224 162 Q HN 0.517 nan 8.270 nan 0.000 0.432 163 N N 1.583 120.296 118.700 0.022 0.000 2.080 163 N HA -0.041 4.699 4.740 0.000 0.000 0.189 163 N C 1.245 176.751 175.510 -0.006 0.000 1.036 163 N CA 1.977 55.032 53.050 0.009 0.000 0.846 163 N CB -0.033 38.456 38.487 0.004 0.000 1.015 163 N HN 0.410 nan 8.380 nan 0.000 0.423 164 G N -0.279 108.497 108.800 -0.040 0.000 3.820 164 G HA2 0.326 4.286 3.960 0.000 0.000 0.293 164 G HA3 0.326 4.286 3.960 0.000 0.000 0.293 164 G C -0.672 174.170 174.900 -0.097 0.000 1.152 164 G CA -0.315 44.746 45.100 -0.063 0.000 0.921 164 G HN 0.058 nan 8.290 nan 0.000 0.544 165 V N 1.218 121.100 119.914 -0.053 0.000 2.546 165 V HA 0.427 4.547 4.120 0.000 0.000 0.284 165 V C 0.058 176.171 176.094 0.031 0.000 1.050 165 V CA -0.340 61.946 62.300 -0.024 0.000 0.981 165 V CB 1.568 33.453 31.823 0.102 0.000 0.990 165 V HN 0.191 nan 8.190 nan 0.000 0.474 166 L N 5.111 126.357 121.223 0.037 0.000 2.349 166 L HA 0.555 4.895 4.340 0.000 0.000 0.278 166 L C -0.524 176.398 176.870 0.087 0.000 0.996 166 L CA -0.503 54.375 54.840 0.064 0.000 0.825 166 L CB 1.797 43.878 42.059 0.036 0.000 1.243 166 L HN 0.596 nan 8.230 nan 0.000 0.412 167 N N 1.878 120.646 118.700 0.113 0.000 2.408 167 N HA 0.377 5.117 4.740 0.000 0.000 0.280 167 N C -0.990 174.579 175.510 0.098 0.000 1.002 167 N CA -0.249 52.833 53.050 0.054 0.000 0.907 167 N CB 2.309 40.876 38.487 0.134 0.000 1.161 167 N HN 0.380 nan 8.380 nan 0.000 0.488 168 S N 2.126 117.792 115.700 -0.056 0.000 2.614 168 S HA 0.470 4.941 4.470 0.000 0.000 0.288 168 S C -1.455 173.152 174.600 0.012 0.000 1.137 168 S CA -0.735 57.527 58.200 0.103 0.000 0.992 168 S CB 0.696 63.958 63.200 0.102 0.000 1.026 168 S HN 0.405 nan 8.310 nan 0.000 0.486 169 W N 4.209 125.579 121.300 0.117 0.000 2.429 169 W HA 0.279 4.939 4.660 0.000 0.000 0.314 169 W C 0.781 177.363 176.519 0.106 0.000 1.062 169 W CA -0.694 56.727 57.345 0.128 0.000 1.211 169 W CB 1.673 31.198 29.460 0.107 0.000 1.305 169 W HN 0.757 nan 8.180 nan 0.000 0.476 170 T N -0.473 114.240 114.554 0.266 0.000 2.802 170 T HA 0.044 4.394 4.350 0.000 0.000 0.305 170 T C 0.251 175.095 174.700 0.239 0.000 1.053 170 T CA -0.588 61.618 62.100 0.177 0.000 1.058 170 T CB 1.126 70.038 68.868 0.073 0.000 0.988 170 T HN 0.242 nan 8.240 nan 0.000 0.539 171 D N 0.914 121.402 120.400 0.147 0.000 2.368 171 D HA 0.072 4.712 4.640 0.000 0.000 0.240 171 D C 0.494 176.823 176.300 0.048 0.000 1.169 171 D CA -0.137 53.944 54.000 0.135 0.000 0.906 171 D CB 0.482 41.323 40.800 0.068 0.000 1.187 171 D HN 0.687 nan 8.370 nan 0.000 0.435 172 Q N 0.806 120.581 119.800 -0.041 0.000 2.333 172 Q HA -0.081 4.259 4.340 0.000 0.000 0.299 172 Q C -0.155 175.703 176.000 -0.236 0.000 1.067 172 Q CA 0.344 55.897 55.803 -0.416 0.000 0.943 172 Q CB 0.588 29.057 28.738 -0.449 0.000 1.233 172 Q HN 0.332 nan 8.270 nan 0.000 0.401 173 D N 1.299 121.536 120.400 -0.272 0.000 2.383 173 D HA -0.024 4.616 4.640 0.000 0.000 0.252 173 D C 0.466 176.692 176.300 -0.124 0.000 1.166 173 D CA 0.206 54.109 54.000 -0.161 0.000 0.879 173 D CB 0.943 41.651 40.800 -0.154 0.000 1.164 173 D HN 0.699 nan 8.370 nan 0.000 0.462 174 S N 3.493 119.145 115.700 -0.080 0.000 2.607 174 S HA -0.023 4.447 4.470 0.000 0.000 0.224 174 S C 1.161 175.733 174.600 -0.046 0.000 0.969 174 S CA 0.336 58.505 58.200 -0.052 0.000 0.927 174 S CB 0.362 63.543 63.200 -0.031 0.000 0.772 174 S HN 0.376 nan 8.310 nan 0.000 0.533 175 K N 1.646 122.011 120.400 -0.058 0.000 2.266 175 K HA 0.100 4.421 4.320 0.000 0.000 0.209 175 K C 1.115 177.680 176.600 -0.059 0.000 1.065 175 K CA 1.350 57.608 56.287 -0.049 0.000 0.946 175 K CB -0.432 32.043 32.500 -0.042 0.000 1.069 175 K HN 0.580 nan 8.250 nan 0.000 0.472 176 D N -0.311 120.045 120.400 -0.074 0.000 2.398 176 D HA 0.059 4.699 4.640 0.000 0.000 0.210 176 D C -0.237 175.995 176.300 -0.113 0.000 1.094 176 D CA 0.071 54.023 54.000 -0.079 0.000 0.839 176 D CB 0.371 41.135 40.800 -0.061 0.000 0.963 176 D HN -0.055 nan 8.370 nan 0.000 0.506 177 S N -0.775 114.842 115.700 -0.139 0.000 3.561 177 S HA -0.179 4.292 4.470 0.000 0.000 0.318 177 S C 0.581 175.040 174.600 -0.235 0.000 1.181 177 S CA 1.062 59.148 58.200 -0.190 0.000 0.916 177 S CB -2.682 60.413 63.200 -0.176 0.000 0.966 177 S HN 0.842 nan 8.310 nan 0.000 0.550 178 T N -1.415 113.007 114.554 -0.220 0.000 2.897 178 T HA 0.747 5.097 4.350 0.000 0.000 0.278 178 T C -0.256 174.185 174.700 -0.431 0.000 0.981 178 T CA -0.649 61.337 62.100 -0.191 0.000 0.973 178 T CB 0.950 69.758 68.868 -0.100 0.000 1.092 178 T HN 0.171 nan 8.240 nan 0.000 0.543 179 Y N -0.640 119.466 120.300 -0.324 0.000 2.528 179 Y HA 0.651 5.201 4.550 0.000 0.000 0.335 179 Y C 0.533 175.940 175.900 -0.822 0.000 1.093 179 Y CA -0.811 57.004 58.100 -0.475 0.000 1.134 179 Y CB 2.476 40.687 38.460 -0.415 0.000 1.253 179 Y HN 0.736 nan 8.280 nan 0.000 0.478 180 S N 2.801 118.356 115.700 -0.243 0.000 2.548 180 S HA 0.642 5.113 4.470 0.000 0.000 0.286 180 S C -1.296 173.345 174.600 0.069 0.000 1.098 180 S CA -0.871 57.270 58.200 -0.097 0.000 0.930 180 S CB 1.781 64.940 63.200 -0.068 0.000 1.070 180 S HN 0.607 nan 8.310 nan 0.000 0.480 181 M N 2.297 121.999 119.600 0.169 0.000 2.446 181 M HA 0.526 5.006 4.480 0.000 0.000 0.294 181 M C -1.393 174.912 176.300 0.009 0.000 1.158 181 M CA -0.416 54.816 55.300 -0.113 0.000 0.899 181 M CB 2.127 34.474 32.600 -0.421 0.000 1.687 181 M HN 0.662 nan 8.290 nan 0.000 0.455 182 S N 2.058 117.744 115.700 -0.024 0.000 2.473 182 S HA 0.609 5.079 4.470 0.000 0.000 0.307 182 S C -1.194 173.438 174.600 0.052 0.000 1.094 182 S CA -0.339 57.974 58.200 0.188 0.000 1.070 182 S CB 1.373 64.748 63.200 0.291 0.000 1.019 182 S HN 0.694 nan 8.310 nan 0.000 0.480 183 S N 3.238 119.014 115.700 0.126 0.000 2.605 183 S HA 0.638 5.108 4.470 0.000 0.000 0.308 183 S C -1.044 173.738 174.600 0.304 0.000 1.113 183 S CA -0.412 57.914 58.200 0.210 0.000 1.049 183 S CB 1.100 64.462 63.200 0.270 0.000 1.001 183 S HN 0.743 nan 8.310 nan 0.000 0.480 184 T N 5.053 119.695 114.554 0.145 0.000 2.815 184 T HA 0.406 4.756 4.350 0.000 0.000 0.289 184 T C -0.947 173.614 174.700 -0.230 0.000 1.000 184 T CA -0.379 61.703 62.100 -0.031 0.000 0.958 184 T CB 0.949 69.789 68.868 -0.047 0.000 0.944 184 T HN 0.484 nan 8.240 nan 0.000 0.442 185 L N 4.671 125.542 121.223 -0.588 0.000 2.259 185 L HA 0.493 4.833 4.340 0.000 0.000 0.288 185 L C -0.122 176.494 176.870 -0.424 0.000 1.051 185 L CA 0.130 54.544 54.840 -0.710 0.000 0.824 185 L CB 0.511 41.738 42.059 -1.387 0.000 1.206 185 L HN 0.537 nan 8.230 nan 0.000 0.429 186 T N 6.408 120.806 114.554 -0.261 0.000 2.744 186 T HA 0.663 5.013 4.350 0.000 0.000 0.291 186 T C -0.226 174.396 174.700 -0.131 0.000 0.957 186 T CA -0.210 61.781 62.100 -0.182 0.000 1.002 186 T CB 0.733 69.527 68.868 -0.124 0.000 0.919 186 T HN 0.349 nan 8.240 nan 0.000 0.468 187 L N 2.118 123.274 121.223 -0.112 0.000 2.256 187 L HA 0.654 4.994 4.340 0.000 0.000 0.261 187 L C 0.915 177.776 176.870 -0.014 0.000 1.022 187 L CA -1.079 53.744 54.840 -0.029 0.000 0.828 187 L CB 1.213 43.303 42.059 0.052 0.000 1.374 187 L HN 0.649 nan 8.230 nan 0.000 0.436 188 T N -3.269 111.305 114.554 0.033 0.000 2.904 188 T HA 0.206 4.557 4.350 0.000 0.000 0.290 188 T C 0.878 175.628 174.700 0.084 0.000 1.018 188 T CA -0.527 61.596 62.100 0.038 0.000 1.075 188 T CB 0.981 69.874 68.868 0.042 0.000 0.986 188 T HN 0.669 nan 8.240 nan 0.000 0.523 189 K N 0.786 121.226 120.400 0.067 0.000 2.063 189 K HA -0.207 4.113 4.320 0.000 0.000 0.208 189 K C 1.339 178.027 176.600 0.147 0.000 1.048 189 K CA 2.001 58.359 56.287 0.118 0.000 0.928 189 K CB -0.297 32.245 32.500 0.071 0.000 0.713 189 K HN 0.648 nan 8.250 nan 0.000 0.442 190 D N 0.639 121.095 120.400 0.093 0.000 2.092 190 D HA -0.190 4.450 4.640 0.000 0.000 0.193 190 D C 1.814 178.165 176.300 0.084 0.000 0.994 190 D CA 1.169 55.211 54.000 0.069 0.000 0.828 190 D CB -0.221 40.605 40.800 0.044 0.000 0.963 190 D HN 0.371 nan 8.370 nan 0.000 0.450 191 E N -0.679 119.593 120.200 0.121 0.000 2.152 191 E HA -0.165 4.185 4.350 0.000 0.000 0.192 191 E C 1.960 178.735 176.600 0.291 0.000 0.983 191 E CA 0.286 56.788 56.400 0.170 0.000 0.818 191 E CB -0.025 29.778 29.700 0.172 0.000 0.758 191 E HN 0.326 nan 8.360 nan 0.000 0.467 192 Y N 1.628 122.022 120.300 0.158 0.000 2.242 192 Y HA -0.120 4.431 4.550 0.000 0.000 0.291 192 Y C 1.542 177.584 175.900 0.237 0.000 1.137 192 Y CA 1.659 59.883 58.100 0.208 0.000 1.181 192 Y CB 0.090 38.579 38.460 0.047 0.000 0.989 192 Y HN -0.007 nan 8.280 nan 0.000 0.527 193 E N -0.408 119.787 120.200 -0.008 0.000 2.481 193 E HA 0.003 4.353 4.350 0.000 0.000 0.195 193 E C 1.579 178.104 176.600 -0.125 0.000 1.047 193 E CA 0.041 56.367 56.400 -0.122 0.000 0.867 193 E CB 0.074 29.769 29.700 -0.008 0.000 0.858 193 E HN 0.392 nan 8.360 nan 0.000 0.513 194 R N 0.398 120.805 120.500 -0.154 0.000 2.356 194 R HA 0.106 4.447 4.340 0.000 0.000 0.234 194 R C -0.009 175.914 176.300 -0.627 0.000 0.929 194 R CA 0.257 56.153 56.100 -0.341 0.000 1.084 194 R CB 0.238 30.315 30.300 -0.372 0.000 1.105 194 R HN 0.134 nan 8.270 nan 0.000 0.515 195 H N -2.106 116.907 119.070 -0.095 0.000 2.946 195 H HA 0.161 4.718 4.556 0.000 0.000 0.365 195 H C -0.053 175.152 175.328 -0.206 0.000 1.197 195 H CA -0.743 55.197 56.048 -0.179 0.000 1.131 195 H CB 1.716 31.314 29.762 -0.274 0.000 1.849 195 H HN -0.086 nan 8.280 nan 0.000 0.555 196 N N 0.077 118.692 118.700 -0.141 0.000 2.672 196 N HA -0.072 4.668 4.740 0.000 0.000 0.229 196 N C 0.021 175.390 175.510 -0.234 0.000 1.043 196 N CA 0.247 53.221 53.050 -0.126 0.000 0.932 196 N CB 0.812 39.251 38.487 -0.079 0.000 1.500 196 N HN 0.322 nan 8.380 nan 0.000 0.445 197 S N 0.499 115.993 115.700 -0.343 0.000 2.416 197 S HA 0.304 4.774 4.470 0.000 0.000 0.287 197 S C -1.457 172.802 174.600 -0.570 0.000 1.139 197 S CA -0.438 57.557 58.200 -0.342 0.000 1.058 197 S CB -0.379 62.693 63.200 -0.213 0.000 0.967 197 S HN 0.209 nan 8.310 nan 0.000 0.495 198 Y N 3.161 123.222 120.300 -0.399 0.000 2.334 198 Y HA 0.406 4.956 4.550 0.000 0.000 0.336 198 Y C 0.637 176.427 175.900 -0.184 0.000 0.960 198 Y CA -0.586 57.314 58.100 -0.333 0.000 1.164 198 Y CB 2.015 40.118 38.460 -0.594 0.000 1.155 198 Y HN 0.455 nan 8.280 nan 0.000 0.478 199 T N 2.833 117.460 114.554 0.122 0.000 2.848 199 T HA 0.358 4.708 4.350 0.000 0.000 0.285 199 T C -1.331 173.331 174.700 -0.063 0.000 0.995 199 T CA -0.605 61.511 62.100 0.026 0.000 0.970 199 T CB 1.072 69.918 68.868 -0.036 0.000 0.976 199 T HN 0.722 nan 8.240 nan 0.000 0.441 200 c N 4.210 122.649 118.600 -0.268 0.000 2.322 200 c HA 0.606 5.176 4.570 0.000 0.000 0.324 200 c C -0.449 173.405 174.090 -0.392 0.000 1.249 200 c CA -0.483 55.449 56.329 -0.662 0.000 1.453 200 c CB -0.520 41.460 42.510 -0.885 0.000 2.145 200 c HN 0.945 nan 8.230 nan 0.000 0.466 201 E N 4.022 124.003 120.200 -0.364 0.000 2.129 201 E HA 0.565 4.915 4.350 0.000 0.000 0.268 201 E C -0.510 175.967 176.600 -0.206 0.000 0.900 201 E CA -0.219 56.051 56.400 -0.217 0.000 0.755 201 E CB 1.860 31.473 29.700 -0.145 0.000 1.117 201 E HN 0.845 nan 8.360 nan 0.000 0.410 202 A N 3.138 125.858 122.820 -0.166 0.000 2.249 202 A HA 0.424 4.744 4.320 0.000 0.000 0.314 202 A C -0.223 177.304 177.584 -0.095 0.000 1.290 202 A CA -0.502 51.444 52.037 -0.151 0.000 0.893 202 A CB 0.603 19.503 19.000 -0.165 0.000 1.165 202 A HN 0.473 nan 8.150 nan 0.000 0.530 203 T N 3.335 117.846 114.554 -0.072 0.000 2.771 203 T HA 0.518 4.868 4.350 0.000 0.000 0.281 203 T C -0.551 174.160 174.700 0.018 0.000 0.982 203 T CA -0.088 61.996 62.100 -0.027 0.000 0.978 203 T CB 0.429 69.282 68.868 -0.026 0.000 0.930 203 T HN 0.724 nan 8.240 nan 0.000 0.447 204 H N 1.894 120.908 119.070 -0.093 0.000 2.894 204 H HA 0.289 4.845 4.556 0.000 0.000 0.367 204 H C 0.756 176.061 175.328 -0.038 0.000 1.144 204 H CA -0.691 55.301 56.048 -0.093 0.000 1.180 204 H CB 1.819 31.492 29.762 -0.149 0.000 1.758 204 H HN 0.590 nan 8.280 nan 0.000 0.541 205 K N 1.632 121.675 120.400 -0.595 0.000 2.189 205 K HA -0.197 4.123 4.320 0.000 0.000 0.207 205 K C 1.386 177.861 176.600 -0.210 0.000 1.046 205 K CA 2.108 58.168 56.287 -0.377 0.000 0.928 205 K CB -0.064 32.195 32.500 -0.401 0.000 0.720 205 K HN 0.529 nan 8.250 nan 0.000 0.458 206 T N -0.606 113.853 114.554 -0.159 0.000 2.977 206 T HA -0.053 4.298 4.350 0.000 0.000 0.271 206 T C 0.262 174.997 174.700 0.059 0.000 1.105 206 T CA 0.945 63.088 62.100 0.071 0.000 1.116 206 T CB -0.044 68.993 68.868 0.282 0.000 0.878 206 T HN 0.226 nan 8.240 nan 0.000 0.509 207 S N -1.147 114.575 115.700 0.036 0.000 2.543 207 S HA 0.382 4.852 4.470 0.000 0.000 0.273 207 S C 0.948 175.550 174.600 0.003 0.000 1.152 207 S CA -0.143 58.071 58.200 0.024 0.000 0.910 207 S CB 1.476 64.698 63.200 0.037 0.000 1.105 207 S HN 0.322 nan 8.310 nan 0.000 0.465 208 T N 0.427 114.979 114.554 -0.003 0.000 3.055 208 T HA 0.124 4.474 4.350 0.000 0.000 0.265 208 T C 0.963 175.658 174.700 -0.009 0.000 1.111 208 T CA 0.613 62.708 62.100 -0.009 0.000 1.118 208 T CB -0.113 68.750 68.868 -0.009 0.000 0.909 208 T HN 0.451 nan 8.240 nan 0.000 0.501 209 S N 3.735 119.433 115.700 -0.004 0.000 2.439 209 S HA 0.397 4.867 4.470 0.000 0.000 0.282 209 S C -2.487 172.106 174.600 -0.011 0.000 1.170 209 S CA -1.780 56.415 58.200 -0.008 0.000 1.054 209 S CB 0.292 63.489 63.200 -0.005 0.000 0.956 209 S HN 0.210 nan 8.310 nan 0.000 0.490 210 P HA 0.233 nan 4.420 nan 0.000 0.271 210 P C -0.593 176.684 177.300 -0.038 0.000 1.216 210 P CA -0.276 62.804 63.100 -0.033 0.000 0.776 210 P CB 0.404 32.077 31.700 -0.045 0.000 0.881 211 I N 2.437 122.980 120.570 -0.047 0.000 2.441 211 I HA 0.163 4.333 4.170 0.000 0.000 0.287 211 I C 0.257 176.330 176.117 -0.074 0.000 1.049 211 I CA -0.535 60.735 61.300 -0.050 0.000 1.381 211 I CB 0.926 38.899 38.000 -0.045 0.000 1.409 211 I HN 0.026 nan 8.210 nan 0.000 0.523 212 V N 6.960 126.836 119.914 -0.063 0.000 2.495 212 V HA 0.471 4.591 4.120 0.000 0.000 0.298 212 V C -0.107 175.949 176.094 -0.063 0.000 1.031 212 V CA -0.829 61.426 62.300 -0.075 0.000 0.871 212 V CB 1.760 33.547 31.823 -0.059 0.000 0.988 212 V HN 0.558 nan 8.190 nan 0.000 0.432 213 K N 2.675 123.028 120.400 -0.078 0.000 2.397 213 K HA 0.769 5.090 4.320 0.000 0.000 0.253 213 K C -0.976 175.623 176.600 -0.002 0.000 0.932 213 K CA -0.376 55.885 56.287 -0.044 0.000 0.795 213 K CB 2.337 34.799 32.500 -0.063 0.000 1.159 213 K HN 0.714 nan 8.250 nan 0.000 0.424 214 S N 1.709 117.438 115.700 0.049 0.000 2.595 214 S HA 0.786 5.256 4.470 0.000 0.000 0.281 214 S C -1.188 173.538 174.600 0.210 0.000 1.117 214 S CA -0.873 57.375 58.200 0.080 0.000 0.873 214 S CB 1.259 64.463 63.200 0.008 0.000 1.108 214 S HN 0.519 nan 8.310 nan 0.000 0.477 215 F N -0.473 119.535 119.950 0.097 0.000 2.641 215 F HA 0.681 5.209 4.527 0.000 0.000 0.308 215 F C -1.252 174.634 175.800 0.143 0.000 1.105 215 F CA -0.948 57.111 58.000 0.098 0.000 0.964 215 F CB 1.021 40.076 39.000 0.092 0.000 1.294 215 F HN 0.325 nan 8.300 nan 0.000 0.442 216 N N 2.333 121.151 118.700 0.195 0.000 2.456 216 N HA 0.387 5.127 4.740 0.000 0.000 0.296 216 N C 0.469 176.137 175.510 0.263 0.000 1.102 216 N CA -0.726 52.390 53.050 0.109 0.000 0.924 216 N CB 2.273 40.798 38.487 0.063 0.000 1.186 216 N HN 0.769 nan 8.380 nan 0.000 0.492 217 R N 0.512 121.130 120.500 0.196 0.000 2.115 217 R HA 0.036 4.376 4.340 0.000 0.000 0.230 217 R C -0.298 176.081 176.300 0.133 0.000 1.111 217 R CA 0.943 57.168 56.100 0.208 0.000 0.976 217 R CB 0.039 30.393 30.300 0.090 0.000 0.870 217 R HN 0.442 nan 8.270 nan 0.000 0.445 218 N N 1.633 120.384 118.700 0.085 0.000 2.602 218 N HA 0.093 4.834 4.740 0.000 0.000 0.238 218 N C -0.863 174.689 175.510 0.070 0.000 1.084 218 N CA 0.348 53.435 53.050 0.062 0.000 0.952 218 N CB 0.759 39.265 38.487 0.032 0.000 1.244 218 N HN 0.078 nan 8.380 nan 0.000 0.512 219 E N 0.000 120.247 120.200 0.078 0.000 2.725 219 E HA 0.000 4.350 4.350 0.000 0.000 0.291 219 E CA 0.000 56.443 56.400 0.071 0.000 0.976 219 E CB 0.000 29.759 29.700 0.098 0.000 0.812 219 E HN 0.000 nan 8.360 nan 0.000 0.440