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 1c8u_1_B DATA FIRST_RESID 2 DATA SEQUENCE SQALKNLLTL LNLEKIEEGL FRGQSEDLGL RQVFGGQVVG QALYAAKETV DATA SEQUENCE PEERLVHSFH SYFLRPGDSK KPIIYDVETL RDGNSFSARR VAAIQNGKPI DATA SEQUENCE FYMTASFQAP EAGFEHQKTM PSAPAPDGLP SETQIAQSLA HLLPPVLKDK DATA SEQUENCE FICDRPLEVR PVEFHNPLKG HVAEPHRQVW IRANGSVPDD LRVHQYLLGY DATA SEQUENCE ASDLNFLPVA LQPHGIGFLE PGIQIATIDH SMWFHRPFNL NEWLLYSVES DATA SEQUENCE TSASSARGFV RGEFYTQDGV LVASTVQEGV MRNHN 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.578 174.600 -0.037 0.000 1.055 2 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 2 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 3 Q N 2.974 122.754 119.800 -0.034 0.000 2.170 3 Q HA 0.243 4.582 4.340 -0.001 0.000 0.203 3 Q C 2.024 178.001 176.000 -0.038 0.000 0.976 3 Q CA 2.260 58.043 55.803 -0.034 0.000 0.858 3 Q CB -0.866 27.855 28.738 -0.029 0.000 0.907 3 Q HN 0.776 nan 8.270 nan 0.000 0.433 4 A N 0.267 123.065 122.820 -0.037 0.000 1.865 4 A HA -0.184 4.136 4.320 -0.001 0.000 0.217 4 A C 1.992 179.544 177.584 -0.055 0.000 1.191 4 A CA 1.627 53.641 52.037 -0.038 0.000 0.623 4 A CB -1.017 17.966 19.000 -0.028 0.000 0.826 4 A HN 0.491 nan 8.150 nan 0.000 0.444 5 L N 0.804 121.991 121.223 -0.060 0.000 2.012 5 L HA -0.202 4.137 4.340 -0.001 0.000 0.210 5 L C 2.494 179.313 176.870 -0.085 0.000 1.073 5 L CA 2.776 57.567 54.840 -0.082 0.000 0.748 5 L CB -0.608 41.402 42.059 -0.081 0.000 0.891 5 L HN 0.542 nan 8.230 nan 0.000 0.431 6 K N -1.024 119.335 120.400 -0.068 0.000 2.209 6 K HA -0.168 4.152 4.320 -0.001 0.000 0.204 6 K C 1.735 178.297 176.600 -0.063 0.000 1.048 6 K CA 1.938 58.187 56.287 -0.063 0.000 0.940 6 K CB -0.916 31.555 32.500 -0.049 0.000 0.729 6 K HN 0.561 nan 8.250 nan 0.000 0.451 7 N N 0.812 119.477 118.700 -0.059 0.000 2.216 7 N HA -0.105 4.635 4.740 -0.001 0.000 0.183 7 N C 1.818 177.285 175.510 -0.072 0.000 1.017 7 N CA 0.457 53.474 53.050 -0.054 0.000 0.861 7 N CB -0.055 38.408 38.487 -0.040 0.000 0.986 7 N HN 0.033 nan 8.380 nan 0.000 0.428 8 L N 1.420 122.584 121.223 -0.099 0.000 2.044 8 L HA -0.012 4.328 4.340 -0.001 0.000 0.205 8 L C 1.805 178.592 176.870 -0.139 0.000 1.075 8 L CA 1.331 56.080 54.840 -0.151 0.000 0.747 8 L CB -0.501 41.406 42.059 -0.254 0.000 0.903 8 L HN 0.151 nan 8.230 nan 0.000 0.435 9 L N -1.023 120.132 121.223 -0.112 0.000 2.131 9 L HA -0.201 4.139 4.340 -0.001 0.000 0.210 9 L C 2.295 179.111 176.870 -0.090 0.000 1.092 9 L CA 1.628 56.425 54.840 -0.071 0.000 0.759 9 L CB -1.023 40.997 42.059 -0.065 0.000 0.903 9 L HN 0.303 nan 8.230 nan 0.000 0.435 10 T N 0.037 114.536 114.554 -0.092 0.000 2.821 10 T HA -0.155 4.195 4.350 -0.001 0.000 0.267 10 T C 1.829 176.450 174.700 -0.131 0.000 1.046 10 T CA 0.979 63.020 62.100 -0.099 0.000 1.139 10 T CB -0.147 68.679 68.868 -0.069 0.000 0.871 10 T HN 0.098 nan 8.240 nan 0.000 0.454 11 L N 0.728 121.881 121.223 -0.116 0.000 2.141 11 L HA 0.142 4.481 4.340 -0.001 0.000 0.209 11 L C 1.922 178.681 176.870 -0.185 0.000 1.094 11 L CA 1.448 56.221 54.840 -0.112 0.000 0.763 11 L CB -0.417 41.602 42.059 -0.066 0.000 0.908 11 L HN 0.255 nan 8.230 nan 0.000 0.437 12 L N -1.291 119.792 121.223 -0.235 0.000 2.418 12 L HA -0.011 4.329 4.340 -0.001 0.000 0.218 12 L C 0.678 177.106 176.870 -0.737 0.000 1.125 12 L CA 0.145 54.755 54.840 -0.383 0.000 0.835 12 L CB -0.413 41.496 42.059 -0.250 0.000 0.953 12 L HN 0.247 nan 8.230 nan 0.000 0.454 13 N N 1.106 119.430 118.700 -0.627 0.000 2.605 13 N HA 0.219 4.959 4.740 -0.001 0.000 0.258 13 N C -0.265 174.808 175.510 -0.729 0.000 1.156 13 N CA -0.235 52.259 53.050 -0.926 0.000 1.008 13 N CB 0.262 38.507 38.487 -0.404 0.000 1.354 13 N HN 0.113 nan 8.380 nan 0.000 0.509 14 L N 1.036 121.680 121.223 -0.964 0.000 2.483 14 L HA 0.051 4.390 4.340 -0.001 0.000 0.275 14 L C 1.055 177.953 176.870 0.047 0.000 1.220 14 L CA 0.192 54.867 54.840 -0.275 0.000 0.833 14 L CB 0.346 42.340 42.059 -0.107 0.000 1.102 14 L HN 0.536 nan 8.230 nan 0.000 0.490 15 E N 3.204 123.482 120.200 0.130 0.000 2.229 15 E HA 0.086 4.435 4.350 -0.001 0.000 0.283 15 E C -0.635 176.111 176.600 0.244 0.000 1.030 15 E CA -0.619 55.868 56.400 0.146 0.000 0.836 15 E CB 0.947 30.696 29.700 0.081 0.000 1.068 15 E HN 0.352 nan 8.360 nan 0.000 0.401 16 K N 5.568 126.084 120.400 0.194 0.000 2.297 16 K HA 0.117 4.437 4.320 -0.001 0.000 0.286 16 K C 0.628 177.177 176.600 -0.086 0.000 1.053 16 K CA -0.504 55.786 56.287 0.005 0.000 0.940 16 K CB 0.587 33.091 32.500 0.007 0.000 1.019 16 K HN 0.577 nan 8.250 nan 0.000 0.475 17 I N 1.714 122.174 120.570 -0.184 0.000 3.172 17 I HA 0.168 4.337 4.170 -0.001 0.000 0.278 17 I C 0.600 176.628 176.117 -0.149 0.000 1.174 17 I CA 0.769 61.998 61.300 -0.119 0.000 1.445 17 I CB -0.229 37.720 38.000 -0.086 0.000 1.175 17 I HN 0.680 nan 8.210 nan 0.000 0.447 18 E N 0.157 120.209 120.200 -0.247 0.000 2.432 18 E HA 0.170 4.519 4.350 -0.001 0.000 0.279 18 E C -1.013 175.409 176.600 -0.297 0.000 1.099 18 E CA -0.491 55.788 56.400 -0.202 0.000 0.859 18 E CB 1.482 31.102 29.700 -0.135 0.000 1.402 18 E HN -0.093 nan 8.360 nan 0.000 0.451 19 E N 0.165 120.251 120.200 -0.191 0.000 2.480 19 E HA 0.225 4.575 4.350 -0.001 0.000 0.258 19 E C 0.745 177.236 176.600 -0.182 0.000 0.984 19 E CA 1.139 57.437 56.400 -0.169 0.000 0.930 19 E CB 0.010 29.659 29.700 -0.084 0.000 0.936 19 E HN 0.769 nan 8.360 nan 0.000 0.466 20 G N 2.707 111.394 108.800 -0.188 0.000 2.203 20 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.263 20 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.263 20 G C -0.174 174.676 174.900 -0.084 0.000 1.012 20 G CA 0.577 45.672 45.100 -0.009 0.000 0.749 20 G HN 0.367 nan 8.290 nan 0.000 0.512 21 L N 0.015 120.951 121.223 -0.479 0.000 2.446 21 L HA 0.839 5.179 4.340 -0.001 0.000 0.268 21 L C -0.869 175.699 176.870 -0.503 0.000 0.975 21 L CA -1.382 53.295 54.840 -0.273 0.000 0.848 21 L CB 0.819 42.779 42.059 -0.166 0.000 1.225 21 L HN 0.023 nan 8.230 nan 0.000 0.410 22 F N 3.133 123.148 119.950 0.109 0.000 2.618 22 F HA 0.719 5.245 4.527 -0.001 0.000 0.332 22 F C -0.002 175.888 175.800 0.151 0.000 1.061 22 F CA -0.787 57.291 58.000 0.130 0.000 0.974 22 F CB 1.566 40.662 39.000 0.161 0.000 1.310 22 F HN 0.355 nan 8.300 nan 0.000 0.491 23 R N 0.392 121.090 120.500 0.330 0.000 2.575 23 R HA 0.752 5.091 4.340 -0.001 0.000 0.293 23 R C -1.243 175.182 176.300 0.208 0.000 0.983 23 R CA -0.600 55.627 56.100 0.211 0.000 0.887 23 R CB 1.799 32.162 30.300 0.105 0.000 1.184 23 R HN 0.917 nan 8.270 nan 0.000 0.445 24 G N 2.684 111.615 108.800 0.218 0.000 2.524 24 G HA2 0.323 4.282 3.960 -0.001 0.000 0.310 24 G HA3 0.323 4.282 3.960 -0.001 0.000 0.310 24 G C -1.137 173.822 174.900 0.098 0.000 1.279 24 G CA -0.489 44.708 45.100 0.161 0.000 0.974 24 G HN 0.436 nan 8.290 nan 0.000 0.484 25 Q N -0.094 119.737 119.800 0.051 0.000 2.256 25 Q HA 0.663 5.002 4.340 -0.001 0.000 0.232 25 Q C -0.102 175.928 176.000 0.050 0.000 0.965 25 Q CA -0.310 55.516 55.803 0.038 0.000 0.908 25 Q CB 1.709 30.458 28.738 0.019 0.000 1.209 25 Q HN 0.485 nan 8.270 nan 0.000 0.489 26 S N 0.278 116.009 115.700 0.051 0.000 2.667 26 S HA 0.656 5.126 4.470 -0.001 0.000 0.292 26 S C -0.355 174.283 174.600 0.062 0.000 1.126 26 S CA -0.570 57.671 58.200 0.068 0.000 0.881 26 S CB 2.465 65.708 63.200 0.071 0.000 1.132 26 S HN 0.623 nan 8.310 nan 0.000 0.492 27 E N 0.516 120.769 120.200 0.088 0.000 2.460 27 E HA -0.175 4.175 4.350 -0.001 0.000 0.267 27 E C 0.131 176.792 176.600 0.101 0.000 1.267 27 E CA 1.617 58.075 56.400 0.097 0.000 1.227 27 E CB -1.659 28.082 29.700 0.069 0.000 1.943 27 E HN 0.717 nan 8.360 nan 0.000 0.605 28 D N -1.253 119.190 120.400 0.072 0.000 3.110 28 D HA -0.263 4.377 4.640 -0.001 0.000 0.175 28 D C 0.659 176.994 176.300 0.060 0.000 1.727 28 D CA 2.099 56.131 54.000 0.054 0.000 1.964 28 D CB -0.912 39.909 40.800 0.035 0.000 1.348 28 D HN 0.237 nan 8.370 nan 0.000 0.416 29 L N 0.481 121.748 121.223 0.074 0.000 2.727 29 L HA 0.486 4.825 4.340 -0.001 0.000 0.237 29 L C 1.034 177.942 176.870 0.063 0.000 1.370 29 L CA 0.319 55.197 54.840 0.063 0.000 1.248 29 L CB -0.002 42.096 42.059 0.064 0.000 1.556 29 L HN 0.300 nan 8.230 nan 0.000 0.420 30 G N 0.352 109.191 108.800 0.066 0.000 2.785 30 G HA2 0.011 3.971 3.960 -0.001 0.000 0.686 30 G HA3 0.011 3.971 3.960 -0.001 0.000 0.686 30 G C -0.796 174.147 174.900 0.072 0.000 1.155 30 G CA -0.956 44.185 45.100 0.069 0.000 0.760 30 G HN 0.305 nan 8.290 nan 0.000 0.624 31 L N -1.046 120.218 121.223 0.068 0.000 0.762 31 L HA -0.139 4.201 4.340 -0.001 0.000 0.363 31 L C 1.717 178.632 176.870 0.074 0.000 1.004 31 L CA 1.559 56.442 54.840 0.072 0.000 1.223 31 L CB -0.203 41.908 42.059 0.087 0.000 0.295 31 L HN 1.219 nan 8.230 nan 0.000 0.182 32 R N 1.813 122.351 120.500 0.064 0.000 2.073 32 R HA -0.012 4.327 4.340 -0.001 0.000 0.229 32 R C 0.835 177.178 176.300 0.072 0.000 1.120 32 R CA 1.324 57.461 56.100 0.062 0.000 0.967 32 R CB 0.068 30.397 30.300 0.048 0.000 0.862 32 R HN 0.727 nan 8.270 nan 0.000 0.436 33 Q N 0.480 120.326 119.800 0.077 0.000 2.414 33 Q HA 0.009 4.349 4.340 -0.001 0.000 0.288 33 Q C -0.882 175.182 176.000 0.107 0.000 1.086 33 Q CA -0.123 55.730 55.803 0.083 0.000 0.943 33 Q CB 0.861 29.649 28.738 0.083 0.000 1.282 33 Q HN 0.054 nan 8.270 nan 0.000 0.438 34 V N 4.720 124.696 119.914 0.103 0.000 2.555 34 V HA 0.012 4.132 4.120 -0.001 0.000 0.286 34 V C 0.113 176.302 176.094 0.158 0.000 1.044 34 V CA -0.103 62.272 62.300 0.125 0.000 1.026 34 V CB 0.160 32.037 31.823 0.090 0.000 0.981 34 V HN 0.648 nan 8.190 nan 0.000 0.480 35 F N 4.366 124.337 119.950 0.034 0.000 2.538 35 F HA 0.433 4.960 4.527 -0.001 0.000 0.371 35 F C 1.355 177.136 175.800 -0.032 0.000 1.087 35 F CA -0.405 57.587 58.000 -0.014 0.000 1.250 35 F CB 0.937 39.926 39.000 -0.018 0.000 1.110 35 F HN 0.580 nan 8.300 nan 0.000 0.570 36 G N 4.242 112.662 108.800 -0.634 0.000 2.469 36 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.220 36 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.220 36 G C 1.622 176.030 174.900 -0.821 0.000 1.136 36 G CA 0.700 45.432 45.100 -0.613 0.000 0.759 36 G HN 1.003 nan 8.290 nan 0.000 0.562 37 G N -0.068 107.534 108.800 -1.997 0.000 2.442 37 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.219 37 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.219 37 G C 1.666 176.290 174.900 -0.461 0.000 1.141 37 G CA 1.219 45.539 45.100 -1.299 0.000 0.763 37 G HN 0.545 nan 8.290 nan 0.000 0.554 38 Q N 0.108 119.729 119.800 -0.298 0.000 2.050 38 Q HA -0.112 4.228 4.340 -0.001 0.000 0.202 38 Q C 2.682 178.651 176.000 -0.051 0.000 0.980 38 Q CA 1.856 57.739 55.803 0.132 0.000 0.840 38 Q CB -0.190 28.672 28.738 0.207 0.000 0.898 38 Q HN 0.341 nan 8.270 nan 0.000 0.424 39 V N 0.379 120.190 119.914 -0.171 0.000 2.295 39 V HA -0.247 3.873 4.120 -0.001 0.000 0.246 39 V C 2.453 178.263 176.094 -0.474 0.000 1.049 39 V CA 1.561 63.671 62.300 -0.317 0.000 1.024 39 V CB -0.613 30.873 31.823 -0.562 0.000 0.648 39 V HN 0.244 nan 8.190 nan 0.000 0.447 40 V N 1.073 120.768 119.914 -0.366 0.000 2.287 40 V HA -0.218 3.901 4.120 -0.001 0.000 0.248 40 V C 2.675 178.655 176.094 -0.190 0.000 1.053 40 V CA 2.371 64.532 62.300 -0.232 0.000 1.027 40 V CB -1.497 30.314 31.823 -0.020 0.000 0.646 40 V HN 0.614 nan 8.190 nan 0.000 0.447 41 G N -1.146 107.615 108.800 -0.066 0.000 2.446 41 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.217 41 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.217 41 G C 1.495 176.241 174.900 -0.257 0.000 1.168 41 G CA 0.887 45.984 45.100 -0.003 0.000 0.771 41 G HN 0.570 nan 8.290 nan 0.000 0.551 42 Q N 0.145 119.728 119.800 -0.363 0.000 2.119 42 Q HA 0.088 4.428 4.340 -0.001 0.000 0.201 42 Q C 2.992 178.500 176.000 -0.820 0.000 0.972 42 Q CA 1.023 56.444 55.803 -0.637 0.000 0.847 42 Q CB -0.221 28.089 28.738 -0.712 0.000 0.903 42 Q HN 0.478 nan 8.270 nan 0.000 0.433 43 A N 1.000 123.415 122.820 -0.676 0.000 1.933 43 A HA -0.136 4.184 4.320 -0.001 0.000 0.218 43 A C 2.062 179.486 177.584 -0.266 0.000 1.175 43 A CA 0.962 52.762 52.037 -0.396 0.000 0.628 43 A CB -0.584 18.406 19.000 -0.016 0.000 0.814 43 A HN 0.271 nan 8.150 nan 0.000 0.444 44 L N -2.111 118.957 121.223 -0.259 0.000 2.093 44 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 44 L C 2.575 179.338 176.870 -0.177 0.000 1.085 44 L CA 1.760 56.510 54.840 -0.150 0.000 0.755 44 L CB -0.575 41.443 42.059 -0.069 0.000 0.904 44 L HN 0.626 nan 8.230 nan 0.000 0.435 45 Y N 0.668 120.659 120.300 -0.515 0.000 2.114 45 Y HA -0.306 4.244 4.550 -0.001 0.000 0.284 45 Y C 2.496 178.046 175.900 -0.584 0.000 1.143 45 Y CA 1.494 59.209 58.100 -0.643 0.000 1.135 45 Y CB -0.354 37.557 38.460 -0.914 0.000 0.980 45 Y HN 0.105 nan 8.280 nan 0.000 0.499 46 A N 0.778 123.214 122.820 -0.640 0.000 1.883 46 A HA -0.200 4.120 4.320 -0.001 0.000 0.217 46 A C 2.447 179.760 177.584 -0.453 0.000 1.186 46 A CA 2.357 53.877 52.037 -0.862 0.000 0.624 46 A CB -1.658 17.055 19.000 -0.478 0.000 0.822 46 A HN 0.669 nan 8.150 nan 0.000 0.444 47 A N 0.936 123.615 122.820 -0.235 0.000 1.865 47 A HA -0.203 4.117 4.320 -0.001 0.000 0.217 47 A C 2.038 179.452 177.584 -0.283 0.000 1.191 47 A CA 2.555 54.530 52.037 -0.104 0.000 0.623 47 A CB -0.563 18.516 19.000 0.132 0.000 0.826 47 A HN 0.689 nan 8.150 nan 0.000 0.444 48 K N -0.039 120.214 120.400 -0.245 0.000 2.209 48 K HA -0.095 4.225 4.320 -0.001 0.000 0.204 48 K C 1.335 177.703 176.600 -0.387 0.000 1.048 48 K CA 1.644 57.730 56.287 -0.334 0.000 0.940 48 K CB -0.219 32.256 32.500 -0.041 0.000 0.729 48 K HN 0.363 nan 8.250 nan 0.000 0.451 49 E N 0.649 120.576 120.200 -0.456 0.000 2.265 49 E HA -0.101 4.249 4.350 -0.001 0.000 0.196 49 E C 1.341 177.844 176.600 -0.161 0.000 0.996 49 E CA 1.693 57.890 56.400 -0.338 0.000 0.832 49 E CB -0.148 29.324 29.700 -0.380 0.000 0.756 49 E HN 0.733 nan 8.360 nan 0.000 0.491 50 T N -2.559 111.887 114.554 -0.180 0.000 3.122 50 T HA 0.247 4.596 4.350 -0.001 0.000 0.250 50 T C 0.652 175.226 174.700 -0.210 0.000 1.067 50 T CA -0.263 61.760 62.100 -0.128 0.000 0.966 50 T CB 0.211 69.039 68.868 -0.067 0.000 1.002 50 T HN -0.235 nan 8.240 nan 0.000 0.542 51 V N 2.270 121.988 119.914 -0.326 0.000 2.667 51 V HA 0.473 4.593 4.120 -0.001 0.000 0.308 51 V C -2.299 173.663 176.094 -0.219 0.000 1.048 51 V CA -2.419 59.662 62.300 -0.365 0.000 0.928 51 V CB 1.631 32.986 31.823 -0.779 0.000 1.004 51 V HN 0.153 nan 8.190 nan 0.000 0.444 52 P HA 0.028 nan 4.420 nan 0.000 0.265 52 P C 0.848 178.099 177.300 -0.081 0.000 1.187 52 P CA 0.282 63.329 63.100 -0.088 0.000 0.766 52 P CB 0.582 32.246 31.700 -0.060 0.000 0.820 53 E N 2.040 122.202 120.200 -0.063 0.000 2.130 53 E HA -0.284 4.065 4.350 -0.001 0.000 0.196 53 E C 1.409 177.991 176.600 -0.030 0.000 0.998 53 E CA 1.266 57.637 56.400 -0.049 0.000 0.806 53 E CB 0.087 29.763 29.700 -0.040 0.000 0.738 53 E HN 0.536 nan 8.360 nan 0.000 0.459 54 E N 0.034 120.218 120.200 -0.028 0.000 2.418 54 E HA -0.068 4.281 4.350 -0.001 0.000 0.197 54 E C -0.079 176.520 176.600 -0.003 0.000 1.026 54 E CA 0.056 56.444 56.400 -0.021 0.000 0.862 54 E CB 0.253 29.936 29.700 -0.028 0.000 0.799 54 E HN 0.057 nan 8.360 nan 0.000 0.518 55 R N 1.091 121.601 120.500 0.016 0.000 2.196 55 R HA 0.306 4.645 4.340 -0.001 0.000 0.340 55 R C -0.597 175.829 176.300 0.210 0.000 1.043 55 R CA -0.262 55.889 56.100 0.085 0.000 0.883 55 R CB 0.905 31.258 30.300 0.088 0.000 1.078 55 R HN 0.091 nan 8.270 nan 0.000 0.462 56 L N 2.658 123.986 121.223 0.175 0.000 2.325 56 L HA 0.344 4.683 4.340 -0.001 0.000 0.279 56 L C 0.535 177.448 176.870 0.071 0.000 1.054 56 L CA -1.004 53.928 54.840 0.152 0.000 0.804 56 L CB 1.562 43.636 42.059 0.024 0.000 1.200 56 L HN 0.286 nan 8.230 nan 0.000 0.436 57 V N 2.420 122.188 119.914 -0.245 0.000 2.694 57 V HA -0.102 4.018 4.120 -0.001 0.000 0.306 57 V C 0.836 176.727 176.094 -0.338 0.000 1.054 57 V CA 0.569 62.371 62.300 -0.830 0.000 1.161 57 V CB 0.517 31.751 31.823 -0.982 0.000 0.916 57 V HN 0.989 nan 8.190 nan 0.000 0.490 58 H N 2.726 121.681 119.070 -0.191 0.000 3.241 58 H HA 0.526 5.082 4.556 -0.001 0.000 0.260 58 H C 0.323 175.721 175.328 0.118 0.000 1.084 58 H CA 0.291 56.389 56.048 0.084 0.000 1.203 58 H CB 0.295 30.150 29.762 0.155 0.000 1.524 58 H HN 0.781 nan 8.280 nan 0.000 0.521 59 S N -0.113 115.283 115.700 -0.507 0.000 2.578 59 S HA 0.523 4.992 4.470 -0.001 0.000 0.272 59 S C -1.534 172.748 174.600 -0.530 0.000 1.145 59 S CA -0.605 57.233 58.200 -0.604 0.000 0.835 59 S CB 1.562 64.363 63.200 -0.665 0.000 1.104 59 S HN 0.609 nan 8.310 nan 0.000 0.458 60 F N -1.229 118.332 119.950 -0.648 0.000 2.678 60 F HA 0.785 5.312 4.527 -0.001 0.000 0.308 60 F C -1.390 174.156 175.800 -0.422 0.000 1.118 60 F CA -0.909 56.800 58.000 -0.485 0.000 0.959 60 F CB 0.625 39.488 39.000 -0.228 0.000 1.305 60 F HN 0.855 nan 8.300 nan 0.000 0.443 61 H N 0.766 119.864 119.070 0.046 0.000 2.690 61 H HA 0.801 5.357 4.556 -0.001 0.000 0.368 61 H C -1.043 174.314 175.328 0.048 0.000 1.150 61 H CA -1.031 54.990 56.048 -0.044 0.000 1.174 61 H CB 2.217 31.941 29.762 -0.063 0.000 1.684 61 H HN 0.889 nan 8.280 nan 0.000 0.538 62 S N 1.841 117.592 115.700 0.085 0.000 2.537 62 S HA 0.481 4.951 4.470 -0.001 0.000 0.270 62 S C -1.810 172.653 174.600 -0.229 0.000 1.142 62 S CA -0.874 57.227 58.200 -0.165 0.000 0.870 62 S CB 1.507 64.578 63.200 -0.214 0.000 1.112 62 S HN 0.561 nan 8.310 nan 0.000 0.466 63 Y N 0.653 120.803 120.300 -0.249 0.000 2.425 63 Y HA 0.649 5.199 4.550 -0.001 0.000 0.344 63 Y C -0.944 174.894 175.900 -0.103 0.000 0.969 63 Y CA -0.877 57.215 58.100 -0.013 0.000 1.052 63 Y CB 1.688 40.172 38.460 0.040 0.000 1.215 63 Y HN 0.711 nan 8.280 nan 0.000 0.451 64 F N 3.943 124.075 119.950 0.304 0.000 2.415 64 F HA 0.356 4.883 4.527 -0.001 0.000 0.348 64 F C 0.505 176.438 175.800 0.223 0.000 1.119 64 F CA -0.381 57.796 58.000 0.294 0.000 1.069 64 F CB 0.990 40.149 39.000 0.265 0.000 1.124 64 F HN 0.422 nan 8.300 nan 0.000 0.472 65 L N 2.186 123.587 121.223 0.297 0.000 2.500 65 L HA 0.363 4.703 4.340 -0.001 0.000 0.219 65 L C 0.433 177.404 176.870 0.167 0.000 1.057 65 L CA 0.219 55.178 54.840 0.199 0.000 0.854 65 L CB 0.097 42.237 42.059 0.136 0.000 1.078 65 L HN 0.448 nan 8.230 nan 0.000 0.480 66 R N -0.186 120.419 120.500 0.175 0.000 2.740 66 R HA 0.453 4.792 4.340 -0.001 0.000 0.273 66 R C -2.711 173.681 176.300 0.153 0.000 0.998 66 R CA -1.778 54.401 56.100 0.131 0.000 0.900 66 R CB 1.329 31.677 30.300 0.080 0.000 1.223 66 R HN -0.256 nan 8.270 nan 0.000 0.466 67 P HA 0.124 nan 4.420 nan 0.000 0.276 67 P C -0.315 177.038 177.300 0.089 0.000 1.230 67 P CA -0.215 62.949 63.100 0.107 0.000 0.776 67 P CB 0.864 32.611 31.700 0.078 0.000 0.888 68 G N 1.600 110.457 108.800 0.095 0.000 2.444 68 G HA2 0.272 4.232 3.960 -0.001 0.000 0.268 68 G HA3 0.272 4.232 3.960 -0.001 0.000 0.268 68 G C -0.844 174.088 174.900 0.053 0.000 1.203 68 G CA -0.177 44.960 45.100 0.062 0.000 0.835 68 G HN 0.398 nan 8.290 nan 0.000 0.543 69 D N 0.461 120.882 120.400 0.036 0.000 2.317 69 D HA 0.185 4.825 4.640 -0.001 0.000 0.234 69 D C 1.602 177.924 176.300 0.037 0.000 1.112 69 D CA -0.363 53.659 54.000 0.036 0.000 0.840 69 D CB 1.364 42.179 40.800 0.025 0.000 1.078 69 D HN 0.223 nan 8.370 nan 0.000 0.486 70 S N 3.657 119.387 115.700 0.050 0.000 2.555 70 S HA -0.070 4.400 4.470 -0.001 0.000 0.230 70 S C 1.289 175.914 174.600 0.043 0.000 0.978 70 S CA 0.282 58.515 58.200 0.055 0.000 0.934 70 S CB 0.041 63.284 63.200 0.073 0.000 0.766 70 S HN 0.295 nan 8.310 nan 0.000 0.533 71 K N 1.186 121.606 120.400 0.034 0.000 2.365 71 K HA 0.275 4.595 4.320 -0.001 0.000 0.197 71 K C 0.330 176.943 176.600 0.020 0.000 1.042 71 K CA 0.602 56.904 56.287 0.027 0.000 0.987 71 K CB 0.014 32.528 32.500 0.023 0.000 0.779 71 K HN 0.517 nan 8.250 nan 0.000 0.484 72 K N 1.045 121.456 120.400 0.018 0.000 2.267 72 K HA 0.320 4.640 4.320 -0.001 0.000 0.246 72 K C -2.511 174.094 176.600 0.007 0.000 0.954 72 K CA -2.141 54.151 56.287 0.009 0.000 0.824 72 K CB 1.747 34.248 32.500 0.001 0.000 1.167 72 K HN -0.146 nan 8.250 nan 0.000 0.431 73 P HA 0.233 nan 4.420 nan 0.000 0.274 73 P C -0.696 176.587 177.300 -0.027 0.000 1.256 73 P CA -0.191 62.913 63.100 0.006 0.000 0.795 73 P CB 0.818 32.525 31.700 0.012 0.000 1.038 74 I N 0.312 120.858 120.570 -0.041 0.000 2.509 74 I HA 0.312 4.482 4.170 -0.001 0.000 0.293 74 I C -0.153 175.819 176.117 -0.242 0.000 1.020 74 I CA -1.074 60.111 61.300 -0.191 0.000 1.088 74 I CB 1.723 39.547 38.000 -0.294 0.000 1.267 74 I HN 0.090 nan 8.210 nan 0.000 0.430 75 I N 6.097 126.488 120.570 -0.298 0.000 2.336 75 I HA 0.265 4.435 4.170 -0.001 0.000 0.292 75 I C -0.812 175.115 176.117 -0.318 0.000 0.991 75 I CA -0.401 60.795 61.300 -0.173 0.000 1.227 75 I CB 0.582 38.534 38.000 -0.079 0.000 1.366 75 I HN 0.244 nan 8.210 nan 0.000 0.466 76 Y N 4.038 124.398 120.300 0.101 0.000 2.334 76 Y HA 0.407 4.957 4.550 -0.001 0.000 0.336 76 Y C 0.001 176.007 175.900 0.176 0.000 0.960 76 Y CA -0.799 57.377 58.100 0.126 0.000 1.164 76 Y CB 1.209 39.747 38.460 0.130 0.000 1.155 76 Y HN 0.416 nan 8.280 nan 0.000 0.478 77 D N 3.400 123.938 120.400 0.230 0.000 2.349 77 D HA 0.367 5.006 4.640 -0.001 0.000 0.232 77 D C -1.174 175.243 176.300 0.196 0.000 1.071 77 D CA -0.284 53.822 54.000 0.177 0.000 0.832 77 D CB 1.554 42.415 40.800 0.101 0.000 1.086 77 D HN 0.261 nan 8.370 nan 0.000 0.504 78 V N 3.970 124.002 119.914 0.196 0.000 2.439 78 V HA 0.332 4.452 4.120 -0.001 0.000 0.282 78 V C 0.417 176.575 176.094 0.106 0.000 1.039 78 V CA -0.700 61.698 62.300 0.163 0.000 0.913 78 V CB 1.504 33.434 31.823 0.179 0.000 0.983 78 V HN 0.508 nan 8.190 nan 0.000 0.460 79 E N 2.328 122.585 120.200 0.095 0.000 2.171 79 E HA 0.391 4.741 4.350 -0.001 0.000 0.271 79 E C -0.876 175.756 176.600 0.053 0.000 0.916 79 E CA -0.583 55.857 56.400 0.067 0.000 0.774 79 E CB 1.584 31.324 29.700 0.067 0.000 1.128 79 E HN 0.683 nan 8.360 nan 0.000 0.403 80 T N 5.609 120.184 114.554 0.036 0.000 2.723 80 T HA 0.189 4.538 4.350 -0.001 0.000 0.297 80 T C 1.212 175.933 174.700 0.034 0.000 0.925 80 T CA -0.139 61.977 62.100 0.027 0.000 1.030 80 T CB 0.396 69.271 68.868 0.013 0.000 0.905 80 T HN 0.475 nan 8.240 nan 0.000 0.502 81 L N 2.474 123.725 121.223 0.046 0.000 2.202 81 L HA 0.372 4.712 4.340 -0.001 0.000 0.205 81 L C 1.216 178.115 176.870 0.049 0.000 1.083 81 L CA 0.452 55.320 54.840 0.046 0.000 0.790 81 L CB 0.079 42.169 42.059 0.053 0.000 0.942 81 L HN 0.471 nan 8.230 nan 0.000 0.452 82 R N -0.576 119.961 120.500 0.061 0.000 2.739 82 R HA 0.222 4.561 4.340 -0.001 0.000 0.266 82 R C -2.071 174.277 176.300 0.080 0.000 1.044 82 R CA -0.491 55.651 56.100 0.069 0.000 0.885 82 R CB 1.695 32.043 30.300 0.081 0.000 1.260 82 R HN -0.155 nan 8.270 nan 0.000 0.477 83 D N 2.393 122.836 120.400 0.071 0.000 2.336 83 D HA 0.281 4.921 4.640 -0.001 0.000 0.248 83 D C -0.598 175.745 176.300 0.072 0.000 1.326 83 D CA -0.209 53.831 54.000 0.068 0.000 0.973 83 D CB 1.866 42.685 40.800 0.031 0.000 1.255 83 D HN 0.679 nan 8.370 nan 0.000 0.558 84 G N 0.744 109.608 108.800 0.107 0.000 2.642 84 G HA2 0.134 4.094 3.960 -0.001 0.000 0.291 84 G HA3 0.134 4.094 3.960 -0.001 0.000 0.291 84 G C 0.819 175.760 174.900 0.069 0.000 1.345 84 G CA -0.552 44.609 45.100 0.101 0.000 1.043 84 G HN 0.303 nan 8.290 nan 0.000 0.528 85 N N -0.919 117.818 118.700 0.062 0.000 2.364 85 N HA -0.074 4.666 4.740 -0.001 0.000 0.183 85 N C 1.639 177.141 175.510 -0.013 0.000 1.022 85 N CA 1.166 54.231 53.050 0.025 0.000 0.883 85 N CB 0.146 38.650 38.487 0.028 0.000 0.965 85 N HN 0.278 nan 8.380 nan 0.000 0.438 86 S N -0.951 114.743 115.700 -0.010 0.000 3.056 86 S HA 0.247 4.717 4.470 -0.001 0.000 0.255 86 S C -0.135 174.245 174.600 -0.367 0.000 1.079 86 S CA -0.238 57.828 58.200 -0.224 0.000 0.810 86 S CB 0.517 63.521 63.200 -0.326 0.000 0.810 86 S HN 0.019 nan 8.310 nan 0.000 0.477 87 F N 1.954 121.949 119.950 0.074 0.000 2.458 87 F HA 0.642 5.169 4.527 -0.001 0.000 0.330 87 F C 0.270 176.145 175.800 0.125 0.000 1.082 87 F CA -0.637 57.438 58.000 0.125 0.000 0.995 87 F CB 1.637 40.726 39.000 0.148 0.000 1.170 87 F HN -0.152 nan 8.300 nan 0.000 0.478 88 S N 1.377 117.292 115.700 0.358 0.000 2.519 88 S HA 0.818 5.288 4.470 -0.001 0.000 0.309 88 S C -0.764 174.031 174.600 0.326 0.000 1.100 88 S CA -0.686 57.657 58.200 0.237 0.000 1.059 88 S CB 1.500 64.760 63.200 0.099 0.000 1.008 88 S HN 0.751 nan 8.310 nan 0.000 0.478 89 A N 3.858 126.811 122.820 0.221 0.000 2.342 89 A HA 0.902 5.222 4.320 -0.001 0.000 0.323 89 A C -0.531 177.141 177.584 0.148 0.000 1.125 89 A CA -0.868 51.295 52.037 0.210 0.000 0.785 89 A CB 0.965 20.049 19.000 0.139 0.000 1.221 89 A HN 0.648 nan 8.150 nan 0.000 0.463 90 R N 0.939 121.544 120.500 0.174 0.000 2.725 90 R HA 0.515 4.855 4.340 -0.001 0.000 0.277 90 R C -1.001 175.370 176.300 0.119 0.000 0.987 90 R CA -0.692 55.481 56.100 0.121 0.000 0.901 90 R CB 2.338 32.695 30.300 0.095 0.000 1.207 90 R HN 0.863 nan 8.270 nan 0.000 0.463 91 R N 1.306 121.866 120.500 0.100 0.000 2.437 91 R HA 0.527 4.867 4.340 -0.001 0.000 0.310 91 R C -1.135 175.253 176.300 0.148 0.000 0.955 91 R CA -0.556 55.609 56.100 0.108 0.000 0.851 91 R CB 1.520 31.868 30.300 0.079 0.000 1.161 91 R HN 0.342 nan 8.270 nan 0.000 0.446 92 V N 3.456 123.477 119.914 0.179 0.000 2.417 92 V HA 0.619 4.739 4.120 -0.001 0.000 0.291 92 V C -0.224 176.034 176.094 0.273 0.000 1.024 92 V CA -0.857 61.580 62.300 0.229 0.000 0.861 92 V CB 1.533 33.499 31.823 0.239 0.000 0.985 92 V HN 0.924 nan 8.190 nan 0.000 0.436 93 A N 3.849 126.808 122.820 0.230 0.000 2.276 93 A HA 0.869 5.189 4.320 -0.001 0.000 0.316 93 A C 0.162 177.746 177.584 0.000 0.000 1.229 93 A CA -0.356 51.716 52.037 0.057 0.000 0.851 93 A CB 1.017 20.063 19.000 0.076 0.000 1.165 93 A HN 1.282 nan 8.150 nan 0.000 0.513 94 A N 3.258 126.024 122.820 -0.091 0.000 2.249 94 A HA 0.689 5.008 4.320 -0.001 0.000 0.314 94 A C -0.429 176.982 177.584 -0.288 0.000 1.290 94 A CA -0.276 51.590 52.037 -0.286 0.000 0.893 94 A CB -0.075 18.824 19.000 -0.168 0.000 1.165 94 A HN 0.740 nan 8.150 nan 0.000 0.530 95 I N 1.622 122.006 120.570 -0.310 0.000 2.474 95 I HA 0.463 4.632 4.170 -0.001 0.000 0.294 95 I C -0.082 175.934 176.117 -0.168 0.000 1.005 95 I CA -0.249 60.933 61.300 -0.195 0.000 1.113 95 I CB 2.073 39.994 38.000 -0.132 0.000 1.289 95 I HN 0.675 nan 8.210 nan 0.000 0.436 96 Q N 4.641 124.377 119.800 -0.108 0.000 2.295 96 Q HA 0.318 4.657 4.340 -0.001 0.000 0.268 96 Q C -0.965 175.010 176.000 -0.042 0.000 1.010 96 Q CA -0.728 55.031 55.803 -0.073 0.000 0.856 96 Q CB 2.006 30.706 28.738 -0.064 0.000 1.349 96 Q HN 0.649 nan 8.270 nan 0.000 0.412 97 N N 1.188 119.870 118.700 -0.030 0.000 2.740 97 N HA -0.211 4.529 4.740 -0.001 0.000 0.248 97 N C 0.363 175.864 175.510 -0.016 0.000 1.062 97 N CA 1.359 54.399 53.050 -0.016 0.000 0.704 97 N CB -1.054 37.428 38.487 -0.008 0.000 0.968 97 N HN 1.104 nan 8.380 nan 0.000 0.547 98 G N -0.981 107.807 108.800 -0.021 0.000 2.233 98 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.270 98 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.270 98 G C 0.073 174.965 174.900 -0.014 0.000 1.011 98 G CA 1.345 46.436 45.100 -0.016 0.000 0.762 98 G HN 0.602 nan 8.290 nan 0.000 0.511 99 K N -0.002 120.383 120.400 -0.026 0.000 2.502 99 K HA 0.558 4.878 4.320 -0.001 0.000 0.257 99 K C -2.615 173.949 176.600 -0.059 0.000 0.938 99 K CA -2.049 54.225 56.287 -0.023 0.000 0.819 99 K CB 2.951 35.447 32.500 -0.006 0.000 1.333 99 K HN -0.056 nan 8.250 nan 0.000 0.434 100 P HA 0.120 nan 4.420 nan 0.000 0.276 100 P C -0.002 177.212 177.300 -0.144 0.000 1.235 100 P CA -0.048 62.926 63.100 -0.209 0.000 0.772 100 P CB 0.507 32.005 31.700 -0.337 0.000 0.871 101 I N 0.416 120.906 120.570 -0.132 0.000 4.139 101 I HA 0.480 4.650 4.170 -0.001 0.000 0.335 101 I C -0.169 175.989 176.117 0.070 0.000 1.327 101 I CA -0.103 61.194 61.300 -0.005 0.000 1.112 101 I CB 0.201 38.212 38.000 0.018 0.000 1.058 101 I HN 0.126 nan 8.210 nan 0.000 0.396 102 F N 0.981 120.736 119.950 -0.325 0.000 2.708 102 F HA 0.554 5.080 4.527 -0.001 0.000 0.309 102 F C -2.263 173.282 175.800 -0.425 0.000 1.120 102 F CA -0.830 56.953 58.000 -0.363 0.000 0.978 102 F CB 1.239 39.968 39.000 -0.452 0.000 1.283 102 F HN -0.140 nan 8.300 nan 0.000 0.439 103 Y N 6.107 125.967 120.300 -0.733 0.000 2.442 103 Y HA 0.659 5.208 4.550 -0.001 0.000 0.344 103 Y C -0.555 174.824 175.900 -0.869 0.000 0.976 103 Y CA -0.887 56.907 58.100 -0.510 0.000 1.040 103 Y CB 2.388 40.726 38.460 -0.204 0.000 1.228 103 Y HN 0.736 nan 8.280 nan 0.000 0.451 104 M N 2.564 121.999 119.600 -0.276 0.000 2.386 104 M HA 0.582 5.062 4.480 -0.001 0.000 0.293 104 M C -1.765 174.544 176.300 0.015 0.000 1.120 104 M CA -0.247 54.941 55.300 -0.188 0.000 0.909 104 M CB 1.962 34.527 32.600 -0.059 0.000 1.661 104 M HN 0.663 nan 8.290 nan 0.000 0.452 105 T N 3.428 118.003 114.554 0.035 0.000 2.809 105 T HA 0.799 5.149 4.350 -0.001 0.000 0.284 105 T C -0.930 173.769 174.700 -0.002 0.000 0.992 105 T CA -0.541 61.580 62.100 0.035 0.000 0.957 105 T CB 1.390 70.272 68.868 0.024 0.000 0.942 105 T HN 0.712 nan 8.240 nan 0.000 0.439 106 A N 2.338 125.185 122.820 0.044 0.000 2.374 106 A HA 0.872 5.191 4.320 -0.001 0.000 0.317 106 A C -0.204 177.371 177.584 -0.014 0.000 1.094 106 A CA -0.790 51.232 52.037 -0.025 0.000 0.765 106 A CB 1.737 20.748 19.000 0.018 0.000 1.268 106 A HN 0.650 nan 8.150 nan 0.000 0.438 107 S N 0.473 115.998 115.700 -0.290 0.000 2.482 107 S HA 0.834 5.304 4.470 -0.001 0.000 0.303 107 S C -1.400 173.048 174.600 -0.253 0.000 1.091 107 S CA -0.349 57.788 58.200 -0.104 0.000 1.057 107 S CB 0.184 63.288 63.200 -0.159 0.000 1.031 107 S HN 0.428 nan 8.310 nan 0.000 0.485 108 F N 2.373 122.468 119.950 0.242 0.000 2.532 108 F HA 0.627 5.154 4.527 -0.001 0.000 0.321 108 F C 0.315 176.290 175.800 0.292 0.000 1.089 108 F CA -0.581 57.572 58.000 0.254 0.000 0.926 108 F CB 2.038 41.090 39.000 0.087 0.000 1.168 108 F HN 0.545 nan 8.300 nan 0.000 0.459 109 Q N 1.454 121.439 119.800 0.307 0.000 2.418 109 Q HA 0.786 5.126 4.340 -0.001 0.000 0.282 109 Q C -1.505 174.459 176.000 -0.060 0.000 1.044 109 Q CA -0.989 54.765 55.803 -0.082 0.000 0.813 109 Q CB 2.737 31.253 28.738 -0.369 0.000 1.428 109 Q HN 0.885 nan 8.270 nan 0.000 0.402 110 A N 3.032 125.767 122.820 -0.140 0.000 2.332 110 A HA 0.603 4.923 4.320 -0.001 0.000 0.258 110 A C -2.349 175.185 177.584 -0.084 0.000 1.087 110 A CA -1.130 50.857 52.037 -0.084 0.000 0.802 110 A CB -0.162 18.785 19.000 -0.090 0.000 1.042 110 A HN 0.524 nan 8.150 nan 0.000 0.489 111 P HA 0.217 nan 4.420 nan 0.000 0.265 111 P C -0.468 176.802 177.300 -0.050 0.000 1.193 111 P CA 0.465 63.542 63.100 -0.038 0.000 0.765 111 P CB 0.466 32.149 31.700 -0.029 0.000 0.823 112 E N 1.432 121.606 120.200 -0.043 0.000 2.363 112 E HA 0.560 4.910 4.350 -0.001 0.000 0.281 112 E C -1.482 175.094 176.600 -0.039 0.000 0.953 112 E CA -0.960 55.410 56.400 -0.049 0.000 0.778 112 E CB 1.729 31.388 29.700 -0.068 0.000 1.220 112 E HN 0.383 nan 8.360 nan 0.000 0.431 113 A N 1.676 124.468 122.820 -0.047 0.000 2.316 113 A HA 0.844 5.164 4.320 -0.001 0.000 0.284 113 A C 0.202 177.734 177.584 -0.087 0.000 1.115 113 A CA 0.640 52.647 52.037 -0.051 0.000 0.812 113 A CB 1.120 20.090 19.000 -0.051 0.000 1.064 113 A HN 0.645 nan 8.150 nan 0.000 0.489 114 G N -0.325 108.418 108.800 -0.095 0.000 2.570 114 G HA2 0.503 4.462 3.960 -0.001 0.000 0.310 114 G HA3 0.503 4.462 3.960 -0.001 0.000 0.310 114 G C -0.921 173.890 174.900 -0.149 0.000 1.266 114 G CA -0.887 44.100 45.100 -0.189 0.000 0.825 114 G HN 0.520 nan 8.290 nan 0.000 0.483 115 F N 1.233 121.196 119.950 0.021 0.000 2.607 115 F HA 0.316 4.842 4.527 -0.000 0.000 0.374 115 F C 0.877 176.680 175.800 0.006 0.000 1.104 115 F CA 0.472 58.491 58.000 0.031 0.000 1.296 115 F CB 0.712 39.743 39.000 0.052 0.000 1.085 115 F HN -0.023 nan 8.300 nan 0.000 0.584 116 E N 3.736 124.069 120.200 0.222 0.000 2.224 116 E HA 0.278 4.627 4.350 -0.001 0.000 0.265 116 E C -0.766 175.927 176.600 0.154 0.000 0.878 116 E CA -0.576 55.889 56.400 0.107 0.000 0.759 116 E CB 1.966 31.717 29.700 0.085 0.000 1.164 116 E HN 0.774 nan 8.360 nan 0.000 0.414 117 H N 0.723 119.828 119.070 0.059 0.000 3.060 117 H HA 0.435 4.991 4.556 -0.001 0.000 0.330 117 H C -1.399 173.932 175.328 0.004 0.000 1.305 117 H CA -0.858 55.208 56.048 0.031 0.000 1.209 117 H CB 1.811 31.582 29.762 0.016 0.000 1.913 117 H HN 0.493 nan 8.280 nan 0.000 0.534 118 Q N 1.771 121.712 119.800 0.235 0.000 2.472 118 Q HA 0.332 4.671 4.340 -0.001 0.000 0.281 118 Q C -1.584 174.513 176.000 0.161 0.000 0.997 118 Q CA -1.260 54.628 55.803 0.143 0.000 0.828 118 Q CB 2.797 31.574 28.738 0.065 0.000 1.443 118 Q HN 0.659 nan 8.270 nan 0.000 0.390 119 K N 0.939 121.422 120.400 0.139 0.000 2.355 119 K HA 0.179 4.499 4.320 -0.001 0.000 0.270 119 K C -0.782 175.926 176.600 0.180 0.000 1.003 119 K CA 0.041 56.410 56.287 0.138 0.000 0.957 119 K CB 0.762 33.345 32.500 0.137 0.000 0.939 119 K HN 0.671 nan 8.250 nan 0.000 0.482 120 T N 4.824 119.441 114.554 0.106 0.000 2.851 120 T HA 0.055 4.404 4.350 -0.001 0.000 0.298 120 T C 0.367 175.054 174.700 -0.021 0.000 0.977 120 T CA -0.282 61.858 62.100 0.067 0.000 1.126 120 T CB 0.455 69.336 68.868 0.020 0.000 0.916 120 T HN 0.641 nan 8.240 nan 0.000 0.529 121 M N 6.286 125.810 119.600 -0.126 0.000 2.260 121 M HA 0.100 4.579 4.480 -0.001 0.000 0.348 121 M C -1.859 174.191 176.300 -0.416 0.000 1.342 121 M CA -1.061 53.855 55.300 -0.639 0.000 1.040 121 M CB 0.463 32.782 32.600 -0.469 0.000 1.810 121 M HN 0.322 nan 8.290 nan 0.000 0.453 122 P HA 0.099 nan 4.420 nan 0.000 0.272 122 P C -1.055 176.129 177.300 -0.192 0.000 1.223 122 P CA -0.338 62.611 63.100 -0.251 0.000 0.784 122 P CB 0.435 32.002 31.700 -0.222 0.000 0.923 123 S N 0.385 116.019 115.700 -0.110 0.000 2.564 123 S HA 0.574 5.044 4.470 -0.001 0.000 0.278 123 S C -0.054 174.520 174.600 -0.044 0.000 1.333 123 S CA -0.443 57.722 58.200 -0.058 0.000 1.048 123 S CB 0.235 63.414 63.200 -0.035 0.000 0.900 123 S HN 0.797 nan 8.310 nan 0.000 0.505 124 A N 2.744 125.576 122.820 0.019 0.000 2.589 124 A HA 0.754 5.074 4.320 -0.001 0.000 0.296 124 A C -2.882 174.814 177.584 0.188 0.000 1.062 124 A CA -1.429 50.651 52.037 0.071 0.000 0.686 124 A CB 0.554 19.551 19.000 -0.005 0.000 1.282 124 A HN 0.745 nan 8.150 nan 0.000 0.404 125 P HA 0.485 nan 4.420 nan 0.000 0.272 125 P C 0.216 177.635 177.300 0.199 0.000 1.223 125 P CA 0.122 63.312 63.100 0.150 0.000 0.784 125 P CB 0.998 32.757 31.700 0.098 0.000 0.923 126 A N 4.293 127.097 122.820 -0.027 0.000 2.466 126 A HA 0.218 4.538 4.320 -0.001 0.000 0.238 126 A C -0.935 176.289 177.584 -0.599 0.000 1.074 126 A CA -0.838 50.992 52.037 -0.344 0.000 0.774 126 A CB -0.792 18.042 19.000 -0.277 0.000 1.015 126 A HN 0.493 nan 8.150 nan 0.000 0.498 127 P HA -0.119 nan 4.420 nan 0.000 0.221 127 P C 0.226 177.139 177.300 -0.645 0.000 1.150 127 P CA 1.351 63.693 63.100 -1.264 0.000 0.800 127 P CB -0.056 30.274 31.700 -2.283 0.000 0.787 128 D N 0.827 120.938 120.400 -0.481 0.000 2.149 128 D HA -0.139 4.500 4.640 -0.001 0.000 0.194 128 D C 2.053 178.267 176.300 -0.144 0.000 1.001 128 D CA 1.853 55.717 54.000 -0.225 0.000 0.849 128 D CB -1.144 39.562 40.800 -0.156 0.000 0.939 128 D HN 0.260 nan 8.370 nan 0.000 0.449 129 G N -0.766 107.948 108.800 -0.143 0.000 3.314 129 G HA2 0.339 4.298 3.960 -0.001 0.000 0.238 129 G HA3 0.339 4.298 3.960 -0.001 0.000 0.238 129 G C -0.049 174.816 174.900 -0.058 0.000 1.184 129 G CA -0.208 44.845 45.100 -0.078 0.000 0.806 129 G HN 0.132 nan 8.290 nan 0.000 0.536 130 L N 1.144 122.321 121.223 -0.078 0.000 2.362 130 L HA 0.460 4.800 4.340 -0.001 0.000 0.271 130 L C -2.166 174.699 176.870 -0.008 0.000 1.002 130 L CA -2.352 52.471 54.840 -0.028 0.000 0.818 130 L CB 2.688 44.746 42.059 -0.002 0.000 1.298 130 L HN -0.119 nan 8.230 nan 0.000 0.420 131 P HA 0.134 nan 4.420 nan 0.000 0.274 131 P C -0.692 176.639 177.300 0.052 0.000 1.231 131 P CA -0.396 62.715 63.100 0.020 0.000 0.790 131 P CB 1.369 33.063 31.700 -0.009 0.000 0.951 132 S N 0.290 116.033 115.700 0.072 0.000 2.652 132 S HA 0.180 4.650 4.470 -0.001 0.000 0.270 132 S C 1.105 175.751 174.600 0.077 0.000 1.243 132 S CA -0.559 57.712 58.200 0.117 0.000 0.999 132 S CB 0.819 64.104 63.200 0.142 0.000 0.973 132 S HN 0.441 nan 8.310 nan 0.000 0.544 133 E N 0.549 120.820 120.200 0.119 0.000 2.204 133 E HA -0.119 4.230 4.350 -0.001 0.000 0.194 133 E C 2.003 178.650 176.600 0.078 0.000 0.989 133 E CA 1.537 57.995 56.400 0.096 0.000 0.824 133 E CB -0.488 29.325 29.700 0.189 0.000 0.756 133 E HN 0.947 nan 8.360 nan 0.000 0.477 134 T N -0.771 113.838 114.554 0.092 0.000 2.821 134 T HA -0.188 4.162 4.350 -0.001 0.000 0.267 134 T C 1.928 176.669 174.700 0.068 0.000 1.046 134 T CA 0.910 63.059 62.100 0.082 0.000 1.139 134 T CB -0.168 68.737 68.868 0.061 0.000 0.871 134 T HN 0.097 nan 8.240 nan 0.000 0.454 135 Q N 0.548 120.376 119.800 0.047 0.000 2.046 135 Q HA 0.060 4.399 4.340 -0.001 0.000 0.200 135 Q C 2.469 178.472 176.000 0.006 0.000 0.975 135 Q CA 1.460 57.283 55.803 0.033 0.000 0.836 135 Q CB -0.386 28.364 28.738 0.021 0.000 0.896 135 Q HN 0.583 nan 8.270 nan 0.000 0.428 136 I N 0.482 121.011 120.570 -0.070 0.000 2.226 136 I HA -0.283 3.886 4.170 -0.001 0.000 0.245 136 I C 2.412 178.470 176.117 -0.099 0.000 1.100 136 I CA 1.004 62.186 61.300 -0.196 0.000 1.374 136 I CB -0.441 37.244 38.000 -0.525 0.000 1.057 136 I HN 0.164 nan 8.210 nan 0.000 0.413 137 A N 0.207 123.033 122.820 0.010 0.000 1.898 137 A HA -0.225 4.095 4.320 -0.001 0.000 0.216 137 A C 2.273 179.984 177.584 0.210 0.000 1.181 137 A CA 1.377 53.491 52.037 0.128 0.000 0.620 137 A CB -0.587 18.586 19.000 0.288 0.000 0.819 137 A HN 0.454 nan 8.150 nan 0.000 0.442 138 Q N 0.106 120.051 119.800 0.243 0.000 2.170 138 Q HA -0.142 4.197 4.340 -0.001 0.000 0.203 138 Q C 2.439 178.558 176.000 0.198 0.000 0.976 138 Q CA 1.736 57.689 55.803 0.249 0.000 0.858 138 Q CB -0.237 28.593 28.738 0.152 0.000 0.907 138 Q HN 0.871 nan 8.270 nan 0.000 0.433 139 S N 0.397 116.199 115.700 0.169 0.000 2.387 139 S HA -0.050 4.419 4.470 -0.001 0.000 0.226 139 S C 1.926 176.636 174.600 0.183 0.000 1.026 139 S CA 0.518 58.853 58.200 0.224 0.000 0.972 139 S CB -0.384 62.859 63.200 0.072 0.000 0.814 139 S HN 0.275 nan 8.310 nan 0.000 0.477 140 L N 1.241 122.502 121.223 0.062 0.000 2.291 140 L HA 0.123 4.463 4.340 -0.001 0.000 0.214 140 L C 2.974 179.820 176.870 -0.039 0.000 1.120 140 L CA 0.811 55.658 54.840 0.011 0.000 0.799 140 L CB -0.621 41.425 42.059 -0.021 0.000 0.925 140 L HN 0.475 nan 8.230 nan 0.000 0.446 141 A N -1.244 121.527 122.820 -0.082 0.000 2.121 141 A HA -0.180 4.139 4.320 -0.001 0.000 0.218 141 A C 1.890 179.387 177.584 -0.146 0.000 1.154 141 A CA 0.893 52.812 52.037 -0.196 0.000 0.679 141 A CB -0.674 18.258 19.000 -0.113 0.000 0.795 141 A HN 0.423 nan 8.150 nan 0.000 0.458 142 H N -0.559 118.511 119.070 0.001 0.000 2.561 142 H HA 0.070 4.626 4.556 -0.001 0.000 0.278 142 H C 1.469 176.792 175.328 -0.009 0.000 1.014 142 H CA 0.930 56.983 56.048 0.007 0.000 1.211 142 H CB 0.066 29.834 29.762 0.011 0.000 1.365 142 H HN 0.446 nan 8.280 nan 0.000 0.594 143 L N 0.416 121.668 121.223 0.050 0.000 2.418 143 L HA 0.059 4.399 4.340 -0.001 0.000 0.218 143 L C 0.656 177.517 176.870 -0.014 0.000 1.125 143 L CA 0.160 55.010 54.840 0.017 0.000 0.835 143 L CB 0.162 42.220 42.059 -0.002 0.000 0.953 143 L HN 0.029 nan 8.230 nan 0.000 0.454 144 L N 0.692 121.888 121.223 -0.044 0.000 2.399 144 L HA 0.305 4.645 4.340 -0.001 0.000 0.266 144 L C -1.918 174.938 176.870 -0.022 0.000 1.114 144 L CA -1.858 52.951 54.840 -0.051 0.000 0.804 144 L CB 0.417 42.419 42.059 -0.094 0.000 1.146 144 L HN -0.167 nan 8.230 nan 0.000 0.451 145 P HA 0.198 nan 4.420 nan 0.000 0.276 145 P C -2.407 174.894 177.300 0.002 0.000 1.244 145 P CA -1.639 61.460 63.100 -0.001 0.000 0.801 145 P CB 0.583 32.282 31.700 -0.001 0.000 1.006 146 P HA -0.204 nan 4.420 nan 0.000 0.218 146 P C 1.576 178.885 177.300 0.014 0.000 1.154 146 P CA 1.483 64.591 63.100 0.012 0.000 0.872 146 P CB -0.405 31.304 31.700 0.015 0.000 0.790 147 V N -1.816 118.105 119.914 0.012 0.000 2.324 147 V HA -0.248 3.871 4.120 -0.001 0.000 0.250 147 V C 2.253 178.359 176.094 0.020 0.000 1.060 147 V CA 1.897 64.205 62.300 0.014 0.000 1.042 147 V CB -1.583 30.246 31.823 0.010 0.000 0.650 147 V HN 0.096 nan 8.190 nan 0.000 0.450 148 L N -0.781 120.453 121.223 0.017 0.000 2.221 148 L HA 0.071 4.411 4.340 -0.001 0.000 0.202 148 L C 2.585 179.489 176.870 0.057 0.000 1.074 148 L CA 1.021 55.876 54.840 0.026 0.000 0.795 148 L CB -0.626 41.431 42.059 -0.003 0.000 0.960 148 L HN 0.194 nan 8.230 nan 0.000 0.458 149 K N 0.676 121.097 120.400 0.036 0.000 2.107 149 K HA -0.202 4.118 4.320 -0.001 0.000 0.211 149 K C -0.167 176.515 176.600 0.136 0.000 1.049 149 K CA 1.537 57.867 56.287 0.073 0.000 0.927 149 K CB 0.001 32.504 32.500 0.005 0.000 0.714 149 K HN 0.148 nan 8.250 nan 0.000 0.452 150 D N -0.490 119.954 120.400 0.074 0.000 2.317 150 D HA 0.160 4.800 4.640 -0.001 0.000 0.234 150 D C 0.310 176.644 176.300 0.057 0.000 1.112 150 D CA 0.143 54.175 54.000 0.054 0.000 0.840 150 D CB 1.439 42.255 40.800 0.025 0.000 1.078 150 D HN 0.263 nan 8.370 nan 0.000 0.486 151 K N 2.359 122.791 120.400 0.054 0.000 1.733 151 K HA -0.144 4.176 4.320 -0.001 0.000 0.362 151 K C -0.161 176.470 176.600 0.051 0.000 1.481 151 K CA -0.379 55.935 56.287 0.046 0.000 1.708 151 K CB -1.050 31.489 32.500 0.065 0.000 1.665 151 K HN 0.222 nan 8.250 nan 0.000 0.309 152 F N 3.653 123.594 119.950 -0.015 0.000 2.532 152 F HA 0.595 5.122 4.527 -0.001 0.000 0.323 152 F C 0.100 175.889 175.800 -0.017 0.000 1.234 152 F CA 1.120 59.112 58.000 -0.015 0.000 1.323 152 F CB 0.442 39.429 39.000 -0.021 0.000 1.183 152 F HN 0.177 nan 8.300 nan 0.000 0.589 153 I N 1.088 120.517 120.570 -1.902 0.000 1.698 153 I HA -0.079 4.090 4.170 -0.001 0.000 0.316 153 I C -1.636 174.015 176.117 -0.776 0.000 3.024 153 I CA -0.817 59.606 61.300 -1.461 0.000 1.026 153 I CB 0.003 37.645 38.000 -0.597 0.000 2.404 153 I HN 0.935 nan 8.210 nan 0.000 0.680 154 C N 2.043 121.054 119.300 -0.482 0.000 2.250 154 C HA 0.591 5.051 4.460 -0.001 0.000 0.319 154 C C -0.085 174.847 174.990 -0.097 0.000 1.124 154 C CA -0.564 58.354 59.018 -0.166 0.000 1.527 154 C CB -0.067 27.666 27.740 -0.012 0.000 2.001 154 C HN 0.626 nan 8.230 nan 0.000 0.435 155 D N 2.926 123.276 120.400 -0.083 0.000 2.396 155 D HA 0.332 4.971 4.640 -0.001 0.000 0.225 155 D C 0.128 176.416 176.300 -0.019 0.000 1.121 155 D CA 0.037 54.007 54.000 -0.050 0.000 0.853 155 D CB 0.542 41.309 40.800 -0.055 0.000 1.043 155 D HN 0.598 nan 8.370 nan 0.000 0.500 156 R N 4.052 124.553 120.500 0.002 0.000 2.732 156 R HA 0.407 4.747 4.340 -0.001 0.000 0.278 156 R C -1.616 174.692 176.300 0.013 0.000 0.976 156 R CA -1.703 54.411 56.100 0.024 0.000 0.963 156 R CB 1.498 31.832 30.300 0.057 0.000 1.150 156 R HN 0.262 nan 8.270 nan 0.000 0.478 157 P HA -0.031 nan 4.420 nan 0.000 0.227 157 P C -0.130 177.166 177.300 -0.005 0.000 1.161 157 P CA 1.039 64.123 63.100 -0.027 0.000 0.788 157 P CB 0.603 32.254 31.700 -0.082 0.000 0.822 158 L N -0.739 120.515 121.223 0.053 0.000 2.323 158 L HA 0.504 4.843 4.340 -0.001 0.000 0.265 158 L C 0.170 177.102 176.870 0.103 0.000 1.012 158 L CA -1.055 53.834 54.840 0.081 0.000 0.820 158 L CB 2.548 44.700 42.059 0.154 0.000 1.334 158 L HN -0.199 nan 8.230 nan 0.000 0.427 159 E N 0.949 121.223 120.200 0.122 0.000 2.176 159 E HA 0.587 4.937 4.350 -0.001 0.000 0.267 159 E C -1.856 174.942 176.600 0.329 0.000 0.893 159 E CA -0.592 55.921 56.400 0.188 0.000 0.761 159 E CB 2.151 31.943 29.700 0.154 0.000 1.133 159 E HN 0.310 nan 8.360 nan 0.000 0.409 160 V N 5.211 125.318 119.914 0.322 0.000 2.531 160 V HA 0.477 4.597 4.120 -0.001 0.000 0.301 160 V C -0.428 175.860 176.094 0.324 0.000 1.034 160 V CA -0.789 61.728 62.300 0.362 0.000 0.865 160 V CB 1.708 33.708 31.823 0.295 0.000 0.995 160 V HN 0.680 nan 8.190 nan 0.000 0.424 161 R N 5.366 126.071 120.500 0.341 0.000 2.358 161 R HA 0.394 4.733 4.340 -0.001 0.000 0.309 161 R C -2.825 173.636 176.300 0.267 0.000 1.026 161 R CA -1.613 54.630 56.100 0.237 0.000 0.909 161 R CB 2.231 32.592 30.300 0.101 0.000 1.153 161 R HN 0.462 nan 8.270 nan 0.000 0.515 162 P HA 0.034 nan 4.420 nan 0.000 0.278 162 P C 0.747 178.171 177.300 0.207 0.000 1.238 162 P CA -0.260 62.986 63.100 0.244 0.000 0.794 162 P CB 1.564 33.452 31.700 0.313 0.000 0.955 163 V N 1.771 121.788 119.914 0.172 0.000 2.323 163 V HA -0.095 4.025 4.120 -0.001 0.000 0.244 163 V C 1.322 177.492 176.094 0.127 0.000 1.041 163 V CA 1.727 64.113 62.300 0.143 0.000 1.025 163 V CB -0.707 31.175 31.823 0.099 0.000 0.656 163 V HN 0.650 nan 8.190 nan 0.000 0.451 164 E N -0.716 119.568 120.200 0.140 0.000 2.224 164 E HA 0.309 4.659 4.350 -0.001 0.000 0.265 164 E C -1.618 175.047 176.600 0.107 0.000 0.878 164 E CA -0.778 55.676 56.400 0.090 0.000 0.759 164 E CB 1.656 31.393 29.700 0.061 0.000 1.164 164 E HN 0.168 nan 8.360 nan 0.000 0.414 165 F N 4.905 124.818 119.950 -0.061 0.000 2.420 165 F HA 0.263 4.789 4.527 -0.001 0.000 0.352 165 F C -0.615 175.135 175.800 -0.083 0.000 1.108 165 F CA -0.345 57.651 58.000 -0.008 0.000 1.162 165 F CB 0.552 39.566 39.000 0.024 0.000 1.118 165 F HN 0.464 nan 8.300 nan 0.000 0.510 166 H N 5.362 124.100 119.070 -0.554 0.000 2.673 166 H HA 0.117 4.673 4.556 -0.001 0.000 0.293 166 H C -0.320 174.494 175.328 -0.856 0.000 1.065 166 H CA -0.621 55.179 56.048 -0.412 0.000 1.236 166 H CB 0.715 30.360 29.762 -0.194 0.000 1.389 166 H HN 0.518 nan 8.280 nan 0.000 0.481 167 N N 5.294 123.548 118.700 -0.745 0.000 2.438 167 N HA -0.013 4.726 4.740 -0.001 0.000 0.267 167 N C -1.455 173.963 175.510 -0.153 0.000 1.222 167 N CA -1.413 51.353 53.050 -0.473 0.000 0.930 167 N CB 1.231 39.706 38.487 -0.021 0.000 1.083 167 N HN 0.315 nan 8.380 nan 0.000 0.476 168 P HA -0.103 nan 4.420 nan 0.000 0.225 168 P C 1.127 178.292 177.300 -0.224 0.000 1.148 168 P CA 0.965 63.944 63.100 -0.203 0.000 0.779 168 P CB 0.414 31.834 31.700 -0.467 0.000 0.780 169 L N -0.663 120.487 121.223 -0.122 0.000 2.446 169 L HA 0.053 4.393 4.340 -0.001 0.000 0.219 169 L C 2.497 179.344 176.870 -0.040 0.000 1.116 169 L CA 0.864 55.651 54.840 -0.088 0.000 0.844 169 L CB -0.493 41.536 42.059 -0.051 0.000 0.970 169 L HN 0.101 nan 8.230 nan 0.000 0.457 170 K N -0.111 120.282 120.400 -0.012 0.000 2.524 170 K HA 0.383 4.703 4.320 -0.001 0.000 0.210 170 K C 0.751 177.375 176.600 0.040 0.000 1.340 170 K CA 0.409 56.707 56.287 0.019 0.000 0.880 170 K CB 0.246 32.770 32.500 0.040 0.000 1.616 170 K HN -0.015 nan 8.250 nan 0.000 0.457 171 G N 3.448 112.290 108.800 0.070 0.000 2.850 171 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.686 171 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.686 171 G C -0.865 174.128 174.900 0.156 0.000 1.164 171 G CA -0.000 45.156 45.100 0.094 0.000 0.826 171 G HN 0.850 nan 8.290 nan 0.000 0.586 172 H N -0.522 118.578 119.070 0.050 0.000 2.895 172 H HA 0.692 5.248 4.556 -0.001 0.000 0.373 172 H C -0.055 175.308 175.328 0.059 0.000 1.174 172 H CA -0.687 55.385 56.048 0.041 0.000 1.144 172 H CB 1.279 31.053 29.762 0.020 0.000 1.793 172 H HN 0.668 nan 8.280 nan 0.000 0.551 173 V N 1.100 121.045 119.914 0.052 0.000 2.585 173 V HA 0.459 4.578 4.120 -0.001 0.000 0.296 173 V C 0.645 176.728 176.094 -0.017 0.000 1.035 173 V CA 0.938 63.227 62.300 -0.019 0.000 1.084 173 V CB 0.117 31.944 31.823 0.007 0.000 0.953 173 V HN 1.070 nan 8.190 nan 0.000 0.483 174 A N 4.319 127.099 122.820 -0.067 0.000 2.586 174 A HA 0.635 4.955 4.320 -0.001 0.000 0.291 174 A C -0.710 176.858 177.584 -0.027 0.000 1.062 174 A CA -0.821 51.213 52.037 -0.005 0.000 0.666 174 A CB 0.985 20.017 19.000 0.054 0.000 1.281 174 A HN 0.587 nan 8.150 nan 0.000 0.421 175 E N 1.511 121.730 120.200 0.033 0.000 2.437 175 E HA 0.160 4.510 4.350 -0.001 0.000 0.263 175 E C -2.014 174.614 176.600 0.047 0.000 1.030 175 E CA -1.264 55.181 56.400 0.075 0.000 0.934 175 E CB 0.248 30.043 29.700 0.157 0.000 0.943 175 E HN 0.377 nan 8.360 nan 0.000 0.444 176 P HA 0.101 nan 4.420 nan 0.000 0.225 176 P C -1.038 175.942 177.300 -0.534 0.000 1.768 176 P CA 0.124 63.068 63.100 -0.260 0.000 0.943 176 P CB -0.241 31.296 31.700 -0.273 0.000 1.936 177 H N -0.200 118.801 119.070 -0.115 0.000 2.894 177 H HA 0.637 5.193 4.556 -0.001 0.000 0.367 177 H C -0.172 175.098 175.328 -0.097 0.000 1.144 177 H CA -0.619 55.367 56.048 -0.102 0.000 1.180 177 H CB 2.410 32.130 29.762 -0.069 0.000 1.758 177 H HN 0.036 nan 8.280 nan 0.000 0.541 178 R N 1.575 122.067 120.500 -0.013 0.000 2.668 178 R HA 0.408 4.748 4.340 -0.001 0.000 0.272 178 R C -1.612 174.651 176.300 -0.061 0.000 1.019 178 R CA -0.707 55.385 56.100 -0.014 0.000 0.894 178 R CB 1.818 32.074 30.300 -0.074 0.000 1.228 178 R HN 0.738 nan 8.270 nan 0.000 0.460 179 Q N 2.499 122.281 119.800 -0.030 0.000 2.304 179 Q HA 0.482 4.821 4.340 -0.001 0.000 0.270 179 Q C -1.272 174.689 176.000 -0.065 0.000 1.035 179 Q CA -0.986 54.749 55.803 -0.114 0.000 0.781 179 Q CB 3.015 31.662 28.738 -0.151 0.000 1.261 179 Q HN 0.493 nan 8.270 nan 0.000 0.444 180 V N -1.466 118.399 119.914 -0.082 0.000 2.925 180 V HA 0.695 4.815 4.120 -0.001 0.000 0.311 180 V C -1.672 174.436 176.094 0.023 0.000 1.104 180 V CA -0.941 61.394 62.300 0.058 0.000 0.954 180 V CB 1.599 33.538 31.823 0.193 0.000 1.022 180 V HN 0.747 nan 8.190 nan 0.000 0.427 181 W N 3.177 124.573 121.300 0.159 0.000 2.433 181 W HA 0.858 5.518 4.660 -0.001 0.000 0.315 181 W C -0.283 176.500 176.519 0.440 0.000 1.087 181 W CA -0.418 57.046 57.345 0.198 0.000 1.205 181 W CB 1.658 31.011 29.460 -0.177 0.000 1.288 181 W HN 0.543 nan 8.180 nan 0.000 0.504 182 I N 3.900 124.962 120.570 0.821 0.000 2.730 182 I HA 0.637 4.807 4.170 -0.001 0.000 0.298 182 I C -0.246 176.174 176.117 0.505 0.000 1.089 182 I CA -1.422 60.261 61.300 0.639 0.000 1.041 182 I CB 2.316 40.567 38.000 0.419 0.000 1.235 182 I HN 0.472 nan 8.210 nan 0.000 0.423 183 R N 3.619 124.228 120.500 0.181 0.000 2.690 183 R HA 0.805 5.144 4.340 -0.001 0.000 0.269 183 R C -1.653 174.594 176.300 -0.089 0.000 1.037 183 R CA -0.922 55.117 56.100 -0.101 0.000 0.877 183 R CB 1.409 31.320 30.300 -0.648 0.000 1.255 183 R HN 0.581 nan 8.270 nan 0.000 0.467 184 A N 1.334 124.092 122.820 -0.102 0.000 2.425 184 A HA 0.166 4.486 4.320 -0.001 0.000 0.249 184 A C -0.226 177.291 177.584 -0.112 0.000 1.084 184 A CA -0.231 51.753 52.037 -0.088 0.000 0.781 184 A CB 0.125 19.057 19.000 -0.112 0.000 1.019 184 A HN 0.694 nan 8.150 nan 0.000 0.490 185 N N 1.119 119.776 118.700 -0.071 0.000 3.229 185 N HA 0.474 5.214 4.740 -0.001 0.000 0.275 185 N C 0.100 175.571 175.510 -0.064 0.000 1.225 185 N CA 1.066 54.079 53.050 -0.062 0.000 1.119 185 N CB -0.234 38.240 38.487 -0.022 0.000 1.392 185 N HN 1.136 nan 8.380 nan 0.000 0.520 186 G N -0.495 108.257 108.800 -0.080 0.000 2.362 186 G HA2 0.121 4.080 3.960 -0.001 0.000 0.288 186 G HA3 0.121 4.080 3.960 -0.001 0.000 0.288 186 G C -1.621 173.231 174.900 -0.081 0.000 1.305 186 G CA -0.421 44.636 45.100 -0.072 0.000 0.910 186 G HN 0.505 nan 8.290 nan 0.000 0.518 187 S N -0.507 115.150 115.700 -0.072 0.000 2.429 187 S HA 0.663 5.133 4.470 -0.001 0.000 0.302 187 S C -0.058 174.487 174.600 -0.092 0.000 1.115 187 S CA -0.638 57.520 58.200 -0.070 0.000 1.095 187 S CB 1.516 64.687 63.200 -0.048 0.000 0.987 187 S HN 1.242 nan 8.310 nan 0.000 0.474 188 V N 4.739 124.579 119.914 -0.123 0.000 2.498 188 V HA 0.341 4.460 4.120 -0.001 0.000 0.279 188 V C -2.011 174.018 176.094 -0.108 0.000 1.048 188 V CA -1.853 60.316 62.300 -0.218 0.000 0.967 188 V CB 0.474 31.978 31.823 -0.531 0.000 0.988 188 V HN 0.720 nan 8.190 nan 0.000 0.473 189 P HA -0.003 nan 4.420 nan 0.000 0.267 189 P C -0.376 176.969 177.300 0.075 0.000 1.195 189 P CA 0.050 63.138 63.100 -0.021 0.000 0.773 189 P CB 0.308 31.985 31.700 -0.038 0.000 0.837 190 D N 1.636 122.061 120.400 0.041 0.000 2.934 190 D HA 0.052 4.692 4.640 -0.001 0.000 0.237 190 D C -0.298 175.989 176.300 -0.022 0.000 1.158 190 D CA 0.697 54.708 54.000 0.017 0.000 0.971 190 D CB -0.480 40.309 40.800 -0.019 0.000 1.123 190 D HN 0.254 nan 8.370 nan 0.000 0.467 191 D N 1.203 121.608 120.400 0.008 0.000 2.575 191 D HA 0.024 4.664 4.640 -0.001 0.000 0.250 191 D C 0.883 177.154 176.300 -0.048 0.000 1.279 191 D CA -0.733 53.246 54.000 -0.034 0.000 0.925 191 D CB 1.587 42.378 40.800 -0.016 0.000 1.261 191 D HN -0.102 nan 8.370 nan 0.000 0.567 192 L N 5.065 126.189 121.223 -0.165 0.000 2.081 192 L HA -0.082 4.258 4.340 -0.001 0.000 0.212 192 L C 2.022 178.770 176.870 -0.204 0.000 1.080 192 L CA 1.826 56.501 54.840 -0.274 0.000 0.754 192 L CB -0.227 41.666 42.059 -0.276 0.000 0.893 192 L HN 0.417 nan 8.230 nan 0.000 0.433 193 R N -1.376 119.043 120.500 -0.134 0.000 2.091 193 R HA -0.141 4.199 4.340 -0.001 0.000 0.238 193 R C 2.097 178.227 176.300 -0.282 0.000 1.136 193 R CA 1.608 57.642 56.100 -0.110 0.000 0.959 193 R CB -0.631 29.667 30.300 -0.004 0.000 0.856 193 R HN 0.338 nan 8.270 nan 0.000 0.437 194 V N -0.001 119.695 119.914 -0.363 0.000 2.358 194 V HA -0.222 3.897 4.120 -0.001 0.000 0.246 194 V C 1.770 177.428 176.094 -0.727 0.000 1.047 194 V CA 1.901 63.689 62.300 -0.852 0.000 1.035 194 V CB -0.634 30.942 31.823 -0.412 0.000 0.658 194 V HN 0.309 nan 8.190 nan 0.000 0.452 195 H N 0.154 118.959 119.070 -0.441 0.000 2.387 195 H HA -0.159 4.396 4.556 -0.001 0.000 0.299 195 H C 2.453 177.758 175.328 -0.038 0.000 1.099 195 H CA 1.895 57.768 56.048 -0.293 0.000 1.315 195 H CB -0.160 29.270 29.762 -0.553 0.000 1.380 195 H HN 0.509 nan 8.280 nan 0.000 0.513 196 Q N -0.346 119.458 119.800 0.007 0.000 2.016 196 Q HA -0.169 4.171 4.340 -0.001 0.000 0.200 196 Q C 1.930 178.071 176.000 0.235 0.000 0.978 196 Q CA 1.658 57.581 55.803 0.199 0.000 0.833 196 Q CB -0.237 28.357 28.738 -0.240 0.000 0.895 196 Q HN 0.759 nan 8.270 nan 0.000 0.427 197 Y N -0.772 119.592 120.300 0.105 0.000 2.509 197 Y HA -0.010 4.540 4.550 -0.001 0.000 0.293 197 Y C 1.768 177.753 175.900 0.142 0.000 1.133 197 Y CA 0.130 58.297 58.100 0.112 0.000 1.283 197 Y CB -0.417 38.065 38.460 0.035 0.000 1.001 197 Y HN 0.020 nan 8.280 nan 0.000 0.555 198 L N 0.220 121.511 121.223 0.113 0.000 2.131 198 L HA 0.009 4.349 4.340 -0.001 0.000 0.206 198 L C 2.058 179.049 176.870 0.201 0.000 1.087 198 L CA 1.191 56.102 54.840 0.119 0.000 0.767 198 L CB -0.858 41.153 42.059 -0.081 0.000 0.917 198 L HN 0.386 nan 8.230 nan 0.000 0.441 199 L N -0.307 121.030 121.223 0.189 0.000 2.141 199 L HA 0.071 4.411 4.340 -0.001 0.000 0.209 199 L C 2.294 179.216 176.870 0.087 0.000 1.094 199 L CA 1.809 56.650 54.840 0.003 0.000 0.763 199 L CB -1.252 40.718 42.059 -0.149 0.000 0.908 199 L HN 0.296 nan 8.230 nan 0.000 0.437 200 G N -1.483 107.511 108.800 0.324 0.000 2.440 200 G HA2 -0.394 3.565 3.960 -0.001 0.000 0.218 200 G HA3 -0.394 3.565 3.960 -0.001 0.000 0.218 200 G C 1.586 176.666 174.900 0.299 0.000 1.154 200 G CA 1.062 46.404 45.100 0.403 0.000 0.767 200 G HN 0.520 nan 8.290 nan 0.000 0.552 201 Y N 1.926 122.324 120.300 0.163 0.000 2.097 201 Y HA -0.052 4.498 4.550 -0.001 0.000 0.282 201 Y C 2.951 178.984 175.900 0.221 0.000 1.152 201 Y CA 1.913 60.106 58.100 0.155 0.000 1.136 201 Y CB -0.389 38.180 38.460 0.182 0.000 0.975 201 Y HN 0.244 nan 8.280 nan 0.000 0.498 202 A N -0.229 122.792 122.820 0.337 0.000 1.972 202 A HA -0.190 4.129 4.320 -0.001 0.000 0.219 202 A C 2.373 180.034 177.584 0.128 0.000 1.169 202 A CA 1.908 54.078 52.037 0.222 0.000 0.635 202 A CB -1.375 17.712 19.000 0.144 0.000 0.810 202 A HN 0.640 nan 8.150 nan 0.000 0.446 203 S N -0.369 115.382 115.700 0.086 0.000 2.465 203 S HA -0.189 4.281 4.470 -0.001 0.000 0.241 203 S C 1.250 175.936 174.600 0.143 0.000 1.000 203 S CA 1.600 59.849 58.200 0.082 0.000 0.964 203 S CB -0.398 62.941 63.200 0.231 0.000 0.763 203 S HN 0.510 nan 8.310 nan 0.000 0.512 204 D N 0.403 120.857 120.400 0.089 0.000 2.339 204 D HA 0.276 4.916 4.640 -0.001 0.000 0.217 204 D C 0.009 176.476 176.300 0.278 0.000 1.050 204 D CA -0.047 53.983 54.000 0.050 0.000 0.856 204 D CB -0.035 40.573 40.800 -0.320 0.000 0.922 204 D HN 0.428 nan 8.370 nan 0.000 0.518 205 L N 0.006 121.409 121.223 0.300 0.000 2.334 205 L HA 0.313 4.653 4.340 -0.001 0.000 0.275 205 L C 0.522 177.564 176.870 0.287 0.000 1.036 205 L CA -0.787 54.195 54.840 0.238 0.000 0.807 205 L CB 0.988 43.153 42.059 0.176 0.000 1.231 205 L HN -0.089 nan 8.230 nan 0.000 0.438 206 N N 0.826 119.631 118.700 0.174 0.000 2.710 206 N HA -0.276 4.464 4.740 -0.001 0.000 0.249 206 N C -0.213 175.385 175.510 0.146 0.000 1.059 206 N CA 1.017 54.152 53.050 0.141 0.000 0.720 206 N CB -0.806 37.794 38.487 0.189 0.000 0.983 206 N HN 0.584 nan 8.380 nan 0.000 0.544 207 F N -0.705 119.202 119.950 -0.072 0.000 2.376 207 F HA 0.241 4.767 4.527 -0.001 0.000 0.234 207 F C 1.888 177.577 175.800 -0.185 0.000 1.010 207 F CA -0.533 57.388 58.000 -0.132 0.000 1.100 207 F CB -0.385 38.633 39.000 0.029 0.000 1.360 207 F HN 0.057 nan 8.300 nan 0.000 0.649 208 L N 2.481 123.564 121.223 -0.233 0.000 2.021 208 L HA -0.144 4.196 4.340 -0.001 0.000 0.215 208 L C -1.283 175.419 176.870 -0.280 0.000 1.074 208 L CA 2.369 56.994 54.840 -0.357 0.000 0.760 208 L CB -1.912 39.981 42.059 -0.277 0.000 0.889 208 L HN 0.036 nan 8.230 nan 0.000 0.433 209 P HA -0.161 nan 4.420 nan 0.000 0.219 209 P C 1.953 179.140 177.300 -0.188 0.000 1.144 209 P CA 1.221 64.189 63.100 -0.221 0.000 0.806 209 P CB -0.106 31.434 31.700 -0.267 0.000 0.771 210 V N -0.122 119.657 119.914 -0.225 0.000 2.594 210 V HA -0.237 3.883 4.120 -0.001 0.000 0.253 210 V C 2.287 178.249 176.094 -0.220 0.000 1.069 210 V CA 2.003 64.147 62.300 -0.259 0.000 1.082 210 V CB -1.650 30.019 31.823 -0.256 0.000 0.680 210 V HN 0.147 nan 8.190 nan 0.000 0.469 211 A N -0.729 121.979 122.820 -0.186 0.000 2.209 211 A HA 0.041 4.361 4.320 -0.001 0.000 0.212 211 A C 2.045 179.630 177.584 0.001 0.000 1.158 211 A CA 1.003 52.975 52.037 -0.108 0.000 0.742 211 A CB -0.336 18.596 19.000 -0.115 0.000 0.790 211 A HN 0.552 nan 8.150 nan 0.000 0.472 212 L N -1.442 119.767 121.223 -0.024 0.000 2.477 212 L HA -0.040 4.299 4.340 -0.001 0.000 0.220 212 L C 2.438 179.337 176.870 0.049 0.000 1.106 212 L CA 0.219 55.102 54.840 0.071 0.000 0.851 212 L CB -0.292 41.777 42.059 0.017 0.000 0.994 212 L HN 0.426 nan 8.230 nan 0.000 0.462 213 Q N 0.646 120.384 119.800 -0.103 0.000 2.112 213 Q HA -0.211 4.129 4.340 -0.001 0.000 0.206 213 Q C -0.622 175.272 176.000 -0.177 0.000 0.987 213 Q CA 1.654 57.345 55.803 -0.188 0.000 0.858 213 Q CB -1.080 27.478 28.738 -0.301 0.000 0.905 213 Q HN 0.415 nan 8.270 nan 0.000 0.420 214 P HA -0.117 nan 4.420 nan 0.000 0.228 214 P C -0.138 176.831 177.300 -0.551 0.000 1.151 214 P CA 1.253 64.103 63.100 -0.417 0.000 0.770 214 P CB 0.066 31.441 31.700 -0.541 0.000 0.786 215 H N -2.804 116.233 119.070 -0.055 0.000 2.594 215 H HA 0.415 4.970 4.556 -0.001 0.000 0.279 215 H C 1.358 176.666 175.328 -0.033 0.000 1.042 215 H CA 0.200 56.224 56.048 -0.039 0.000 1.177 215 H CB -0.411 29.327 29.762 -0.040 0.000 1.524 215 H HN -0.054 nan 8.280 nan 0.000 0.537 216 G N 1.410 110.214 108.800 0.006 0.000 2.341 216 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.292 216 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.292 216 G C -0.075 174.844 174.900 0.031 0.000 1.021 216 G CA 0.493 45.596 45.100 0.004 0.000 0.905 216 G HN 0.431 nan 8.290 nan 0.000 0.508 217 I N 0.313 120.906 120.570 0.038 0.000 2.441 217 I HA 0.559 4.729 4.170 -0.001 0.000 0.295 217 I C 1.014 177.153 176.117 0.036 0.000 0.994 217 I CA -0.702 60.620 61.300 0.037 0.000 1.144 217 I CB 1.973 39.995 38.000 0.037 0.000 1.314 217 I HN 0.131 nan 8.210 nan 0.000 0.445 218 G N 3.697 112.514 108.800 0.028 0.000 2.420 218 G HA2 0.267 4.227 3.960 -0.001 0.000 0.284 218 G HA3 0.267 4.227 3.960 -0.001 0.000 0.284 218 G C 0.291 175.218 174.900 0.046 0.000 1.177 218 G CA -0.441 44.676 45.100 0.029 0.000 0.841 218 G HN 0.728 nan 8.290 nan 0.000 0.527 219 F N 0.523 120.460 119.950 -0.023 0.000 2.699 219 F HA 0.229 4.755 4.527 -0.001 0.000 0.298 219 F C 1.287 177.087 175.800 0.000 0.000 1.154 219 F CA 0.353 58.343 58.000 -0.016 0.000 1.457 219 F CB -0.019 38.969 39.000 -0.020 0.000 1.106 219 F HN 0.231 nan 8.300 nan 0.000 0.585 220 L N 0.004 120.927 121.223 -0.499 0.000 2.693 220 L HA 0.235 4.575 4.340 -0.001 0.000 0.235 220 L C 0.711 177.482 176.870 -0.166 0.000 1.127 220 L CA -0.113 54.492 54.840 -0.392 0.000 0.914 220 L CB -0.187 41.553 42.059 -0.532 0.000 1.193 220 L HN 0.062 nan 8.230 nan 0.000 0.502 221 E N 2.242 122.377 120.200 -0.109 0.000 2.418 221 E HA 0.048 4.398 4.350 -0.001 0.000 0.261 221 E C -2.075 174.513 176.600 -0.020 0.000 1.070 221 E CA -1.593 54.777 56.400 -0.050 0.000 0.931 221 E CB 0.196 29.881 29.700 -0.025 0.000 0.954 221 E HN -0.018 nan 8.360 nan 0.000 0.439 222 P HA -0.021 nan 4.420 nan 0.000 0.271 222 P C 0.504 177.822 177.300 0.030 0.000 1.216 222 P CA 0.431 63.537 63.100 0.010 0.000 0.771 222 P CB 0.911 32.614 31.700 0.005 0.000 0.864 223 G N 2.584 111.418 108.800 0.057 0.000 2.205 223 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.261 223 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.261 223 G C 0.130 175.087 174.900 0.094 0.000 0.980 223 G CA -0.268 44.890 45.100 0.097 0.000 0.632 223 G HN 0.505 nan 8.290 nan 0.000 0.533 224 I N 1.136 121.741 120.570 0.059 0.000 2.353 224 I HA 0.493 4.662 4.170 -0.001 0.000 0.293 224 I C 0.339 176.496 176.117 0.068 0.000 0.992 224 I CA -0.456 60.864 61.300 0.032 0.000 1.268 224 I CB 1.428 39.442 38.000 0.025 0.000 1.387 224 I HN 0.329 nan 8.210 nan 0.000 0.478 225 Q N 7.888 127.711 119.800 0.038 0.000 2.292 225 Q HA 0.628 4.968 4.340 -0.001 0.000 0.270 225 Q C -1.560 174.462 176.000 0.037 0.000 1.024 225 Q CA -0.561 55.289 55.803 0.077 0.000 0.768 225 Q CB 2.591 31.422 28.738 0.154 0.000 1.250 225 Q HN 0.759 nan 8.270 nan 0.000 0.447 226 I N 0.299 120.906 120.570 0.062 0.000 2.608 226 I HA 1.004 5.174 4.170 -0.001 0.000 0.295 226 I C -1.456 174.669 176.117 0.012 0.000 1.049 226 I CA -0.879 60.432 61.300 0.018 0.000 1.063 226 I CB 2.358 40.357 38.000 -0.001 0.000 1.248 226 I HN 0.614 nan 8.210 nan 0.000 0.424 227 A N 3.363 126.171 122.820 -0.020 0.000 2.513 227 A HA 0.627 4.947 4.320 -0.001 0.000 0.296 227 A C -0.394 177.147 177.584 -0.071 0.000 1.052 227 A CA -0.531 51.482 52.037 -0.039 0.000 0.714 227 A CB 1.402 20.406 19.000 0.007 0.000 1.279 227 A HN 0.742 nan 8.150 nan 0.000 0.397 228 T N 2.682 117.134 114.554 -0.170 0.000 2.928 228 T HA 0.290 4.640 4.350 -0.001 0.000 0.305 228 T C 1.293 175.980 174.700 -0.022 0.000 1.035 228 T CA 0.505 62.494 62.100 -0.185 0.000 1.145 228 T CB 0.209 68.787 68.868 -0.483 0.000 0.963 228 T HN 0.444 nan 8.240 nan 0.000 0.545 229 I N 1.006 121.644 120.570 0.113 0.000 2.899 229 I HA 0.163 4.332 4.170 -0.001 0.000 0.257 229 I C 0.602 176.940 176.117 0.369 0.000 1.115 229 I CA 0.190 61.648 61.300 0.263 0.000 1.451 229 I CB 0.359 38.496 38.000 0.229 0.000 1.251 229 I HN 0.647 nan 8.210 nan 0.000 0.456 230 D N -0.381 120.140 120.400 0.203 0.000 2.732 230 D HA 0.304 4.944 4.640 -0.001 0.000 0.229 230 D C -1.135 175.301 176.300 0.228 0.000 1.152 230 D CA -0.329 53.694 54.000 0.038 0.000 0.854 230 D CB 2.064 42.545 40.800 -0.531 0.000 1.590 230 D HN 0.013 nan 8.370 nan 0.000 0.468 231 H N -0.484 118.700 119.070 0.190 0.000 2.934 231 H HA 0.588 5.144 4.556 -0.001 0.000 0.340 231 H C -1.580 173.871 175.328 0.206 0.000 1.008 231 H CA -0.186 56.030 56.048 0.280 0.000 1.317 231 H CB 1.670 31.724 29.762 0.487 0.000 1.670 231 H HN 0.295 nan 8.280 nan 0.000 0.516 232 S N 4.836 120.314 115.700 -0.371 0.000 2.568 232 S HA 0.646 5.116 4.470 -0.001 0.000 0.293 232 S C -1.067 172.875 174.600 -1.097 0.000 1.089 232 S CA -0.851 56.945 58.200 -0.673 0.000 0.945 232 S CB 1.703 64.639 63.200 -0.439 0.000 1.077 232 S HN 0.710 nan 8.310 nan 0.000 0.485 233 M N 2.107 120.651 119.600 -1.760 0.000 2.465 233 M HA 0.482 4.962 4.480 -0.001 0.000 0.284 233 M C -2.338 173.151 176.300 -1.353 0.000 1.212 233 M CA -0.339 54.155 55.300 -1.343 0.000 0.910 233 M CB 1.640 33.453 32.600 -1.313 0.000 1.725 233 M HN 0.714 nan 8.290 nan 0.000 0.477 234 W N 4.124 125.056 121.300 -0.614 0.000 2.619 234 W HA 0.388 5.047 4.660 -0.000 0.000 0.327 234 W C -1.786 174.312 176.519 -0.702 0.000 1.027 234 W CA -0.556 56.518 57.345 -0.453 0.000 1.233 234 W CB 1.333 30.627 29.460 -0.277 0.000 1.370 234 W HN 0.508 nan 8.180 nan 0.000 0.453 235 F N 3.634 123.485 119.950 -0.165 0.000 2.368 235 F HA 0.184 4.711 4.527 -0.001 0.000 0.362 235 F C 1.678 177.467 175.800 -0.019 0.000 1.137 235 F CA -0.167 57.767 58.000 -0.110 0.000 1.161 235 F CB 0.291 39.304 39.000 0.021 0.000 1.265 235 F HN 0.304 nan 8.300 nan 0.000 0.530 236 H N 2.358 121.555 119.070 0.212 0.000 2.372 236 H HA 0.217 4.773 4.556 -0.001 0.000 0.301 236 H C 0.640 176.061 175.328 0.155 0.000 1.065 236 H CA 0.856 56.997 56.048 0.155 0.000 1.364 236 H CB 0.281 30.079 29.762 0.060 0.000 1.406 236 H HN 0.399 nan 8.280 nan 0.000 0.521 237 R N 0.067 120.745 120.500 0.297 0.000 2.799 237 R HA 0.327 4.667 4.340 -0.001 0.000 0.270 237 R C -2.586 173.896 176.300 0.304 0.000 1.010 237 R CA -1.867 54.378 56.100 0.242 0.000 0.916 237 R CB 2.028 32.443 30.300 0.192 0.000 1.228 237 R HN 0.034 nan 8.270 nan 0.000 0.469 238 P HA 0.179 nan 4.420 nan 0.000 0.272 238 P C -1.053 176.380 177.300 0.222 0.000 1.240 238 P CA 0.120 63.293 63.100 0.122 0.000 0.791 238 P CB 0.458 32.155 31.700 -0.006 0.000 0.978 239 F N -2.416 117.523 119.950 -0.019 0.000 2.773 239 F HA 0.552 5.079 4.527 -0.001 0.000 0.314 239 F C -1.551 174.190 175.800 -0.098 0.000 1.160 239 F CA -1.154 56.839 58.000 -0.011 0.000 0.920 239 F CB 1.094 40.117 39.000 0.038 0.000 1.323 239 F HN 0.114 nan 8.300 nan 0.000 0.457 240 N N 1.901 120.652 118.700 0.086 0.000 2.573 240 N HA 0.315 5.054 4.740 -0.001 0.000 0.262 240 N C -0.343 175.364 175.510 0.327 0.000 1.029 240 N CA -0.521 52.527 53.050 -0.004 0.000 0.882 240 N CB 1.606 40.073 38.487 -0.033 0.000 1.204 240 N HN 0.943 nan 8.380 nan 0.000 0.519 241 L N 2.353 123.923 121.223 0.579 0.000 2.633 241 L HA 0.017 4.356 4.340 -0.001 0.000 0.235 241 L C 1.302 178.233 176.870 0.102 0.000 1.163 241 L CA 0.376 55.411 54.840 0.325 0.000 0.859 241 L CB -0.052 42.145 42.059 0.230 0.000 0.973 241 L HN 0.483 nan 8.230 nan 0.000 0.451 242 N N -0.156 118.607 118.700 0.105 0.000 2.409 242 N HA -0.030 4.710 4.740 -0.001 0.000 0.179 242 N C 0.257 175.710 175.510 -0.096 0.000 1.032 242 N CA 0.603 53.642 53.050 -0.019 0.000 0.898 242 N CB 0.290 38.785 38.487 0.014 0.000 0.971 242 N HN 0.529 nan 8.380 nan 0.000 0.441 243 E N -0.589 119.604 120.200 -0.012 0.000 2.232 243 E HA 0.185 4.535 4.350 -0.001 0.000 0.265 243 E C -0.580 176.042 176.600 0.036 0.000 1.001 243 E CA -0.836 55.547 56.400 -0.028 0.000 0.870 243 E CB 0.890 30.645 29.700 0.092 0.000 1.175 243 E HN 0.035 nan 8.360 nan 0.000 0.407 244 W N 1.146 122.548 121.300 0.171 0.000 2.170 244 W HA 0.224 4.883 4.660 -0.001 0.000 0.342 244 W C -0.094 176.660 176.519 0.391 0.000 1.294 244 W CA -0.139 57.366 57.345 0.267 0.000 1.246 244 W CB 0.350 29.917 29.460 0.179 0.000 1.156 244 W HN 0.134 nan 8.180 nan 0.000 0.572 245 L N 3.700 125.409 121.223 0.810 0.000 2.431 245 L HA 0.398 4.738 4.340 -0.001 0.000 0.266 245 L C -0.955 176.251 176.870 0.561 0.000 0.978 245 L CA -1.369 53.832 54.840 0.601 0.000 0.822 245 L CB 1.637 43.919 42.059 0.372 0.000 1.310 245 L HN 0.206 nan 8.230 nan 0.000 0.409 246 L N 2.931 124.276 121.223 0.204 0.000 2.275 246 L HA 0.390 4.730 4.340 -0.001 0.000 0.288 246 L C -1.142 175.724 176.870 -0.006 0.000 1.046 246 L CA 0.046 54.666 54.840 -0.367 0.000 0.805 246 L CB 0.788 42.320 42.059 -0.878 0.000 1.193 246 L HN 0.394 nan 8.230 nan 0.000 0.426 247 Y N 4.436 124.576 120.300 -0.266 0.000 2.593 247 Y HA 0.409 4.959 4.550 -0.001 0.000 0.331 247 Y C -0.102 175.584 175.900 -0.356 0.000 0.986 247 Y CA -0.821 56.981 58.100 -0.496 0.000 1.262 247 Y CB 0.898 39.062 38.460 -0.494 0.000 1.098 247 Y HN 0.690 nan 8.280 nan 0.000 0.506 248 S N 5.665 121.230 115.700 -0.225 0.000 2.411 248 S HA 0.677 5.146 4.470 -0.001 0.000 0.294 248 S C -0.971 173.433 174.600 -0.326 0.000 1.115 248 S CA -0.394 57.678 58.200 -0.214 0.000 1.071 248 S CB -0.226 62.942 63.200 -0.053 0.000 0.967 248 S HN 0.381 nan 8.310 nan 0.000 0.488 249 V N 5.701 125.415 119.914 -0.333 0.000 2.769 249 V HA 0.668 4.788 4.120 -0.001 0.000 0.312 249 V C -0.285 175.693 176.094 -0.193 0.000 1.061 249 V CA -0.787 61.332 62.300 -0.303 0.000 0.931 249 V CB 1.885 33.493 31.823 -0.359 0.000 1.010 249 V HN 0.939 nan 8.190 nan 0.000 0.433 250 E N 1.421 121.498 120.200 -0.205 0.000 2.383 250 E HA 0.639 4.989 4.350 -0.001 0.000 0.275 250 E C -1.294 175.117 176.600 -0.316 0.000 0.918 250 E CA -0.749 55.461 56.400 -0.317 0.000 0.764 250 E CB 2.222 31.767 29.700 -0.259 0.000 1.252 250 E HN 0.440 nan 8.360 nan 0.000 0.449 251 S N 1.241 116.733 115.700 -0.347 0.000 2.601 251 S HA 0.166 4.635 4.470 -0.001 0.000 0.312 251 S C 0.593 175.101 174.600 -0.153 0.000 1.107 251 S CA -0.082 57.973 58.200 -0.242 0.000 1.129 251 S CB 0.491 63.567 63.200 -0.207 0.000 0.982 251 S HN 0.599 nan 8.310 nan 0.000 0.469 252 T N 0.903 115.430 114.554 -0.044 0.000 3.085 252 T HA 0.236 4.586 4.350 -0.001 0.000 0.263 252 T C 0.686 175.427 174.700 0.070 0.000 1.127 252 T CA 0.307 62.426 62.100 0.033 0.000 1.103 252 T CB -0.067 68.870 68.868 0.115 0.000 0.921 252 T HN 0.483 nan 8.240 nan 0.000 0.510 253 S N -0.695 115.069 115.700 0.106 0.000 2.578 253 S HA 0.639 5.109 4.470 -0.001 0.000 0.272 253 S C -2.142 172.501 174.600 0.071 0.000 1.145 253 S CA -0.288 57.953 58.200 0.069 0.000 0.835 253 S CB 1.202 64.417 63.200 0.026 0.000 1.104 253 S HN 0.950 nan 8.310 nan 0.000 0.458 254 A N 1.936 124.780 122.820 0.041 0.000 2.465 254 A HA 0.886 5.206 4.320 -0.001 0.000 0.292 254 A C -0.637 176.945 177.584 -0.004 0.000 1.041 254 A CA 0.003 52.053 52.037 0.022 0.000 0.718 254 A CB 1.162 20.190 19.000 0.046 0.000 1.266 254 A HN 2.013 nan 8.150 nan 0.000 0.403 255 S N 0.336 116.019 115.700 -0.029 0.000 2.586 255 S HA 0.622 5.092 4.470 -0.001 0.000 0.277 255 S C 0.046 174.621 174.600 -0.041 0.000 1.131 255 S CA 0.117 58.296 58.200 -0.036 0.000 0.848 255 S CB 0.614 63.794 63.200 -0.033 0.000 1.091 255 S HN 2.079 nan 8.310 nan 0.000 0.453 256 S N 0.332 116.008 115.700 -0.040 0.000 3.581 256 S HA -0.007 4.463 4.470 -0.001 0.000 0.354 256 S C 1.044 175.621 174.600 -0.039 0.000 1.059 256 S CA 1.004 59.183 58.200 -0.035 0.000 1.060 256 S CB -2.081 61.102 63.200 -0.028 0.000 0.908 256 S HN 2.537 nan 8.310 nan 0.000 0.475 257 A N -1.360 121.426 122.820 -0.057 0.000 2.945 257 A HA -0.239 4.081 4.320 -0.001 0.000 0.251 257 A C 0.364 177.916 177.584 -0.053 0.000 1.355 257 A CA 1.691 53.688 52.037 -0.068 0.000 0.905 257 A CB -1.255 17.713 19.000 -0.054 0.000 1.104 257 A HN 0.704 nan 8.150 nan 0.000 0.733 258 R N -1.157 119.316 120.500 -0.045 0.000 2.807 258 R HA 0.621 4.960 4.340 -0.001 0.000 0.276 258 R C 0.231 176.517 176.300 -0.025 0.000 0.979 258 R CA -0.096 55.990 56.100 -0.023 0.000 0.928 258 R CB 2.096 32.394 30.300 -0.002 0.000 1.191 258 R HN 0.751 nan 8.270 nan 0.000 0.471 259 G N 1.137 109.930 108.800 -0.012 0.000 2.566 259 G HA2 0.582 4.542 3.960 -0.001 0.000 0.311 259 G HA3 0.582 4.542 3.960 -0.001 0.000 0.311 259 G C -1.850 173.080 174.900 0.050 0.000 1.322 259 G CA -0.314 44.780 45.100 -0.010 0.000 0.969 259 G HN 0.361 nan 8.290 nan 0.000 0.490 260 F N 3.141 123.007 119.950 -0.140 0.000 2.507 260 F HA 0.703 5.230 4.527 -0.001 0.000 0.325 260 F C -0.188 175.479 175.800 -0.222 0.000 1.116 260 F CA -0.995 56.909 58.000 -0.160 0.000 0.930 260 F CB 2.209 41.146 39.000 -0.105 0.000 1.146 260 F HN 0.525 nan 8.300 nan 0.000 0.447 261 V N 3.585 122.974 119.914 -0.875 0.000 2.925 261 V HA 0.747 4.867 4.120 -0.001 0.000 0.311 261 V C -1.147 174.444 176.094 -0.838 0.000 1.104 261 V CA -1.038 60.758 62.300 -0.839 0.000 0.954 261 V CB 2.176 33.419 31.823 -0.968 0.000 1.022 261 V HN 0.809 nan 8.190 nan 0.000 0.427 262 R N 1.787 122.049 120.500 -0.395 0.000 2.575 262 R HA 0.798 5.138 4.340 -0.001 0.000 0.293 262 R C -0.190 176.154 176.300 0.072 0.000 0.983 262 R CA -0.346 55.687 56.100 -0.112 0.000 0.887 262 R CB 2.468 32.665 30.300 -0.172 0.000 1.184 262 R HN 1.169 nan 8.270 nan 0.000 0.445 263 G N 1.269 110.138 108.800 0.115 0.000 2.630 263 G HA2 0.618 4.578 3.960 -0.001 0.000 0.296 263 G HA3 0.618 4.578 3.960 -0.001 0.000 0.296 263 G C -1.197 173.632 174.900 -0.119 0.000 1.285 263 G CA -0.490 44.500 45.100 -0.184 0.000 0.958 263 G HN 0.476 nan 8.290 nan 0.000 0.479 264 E N -0.602 119.500 120.200 -0.163 0.000 2.321 264 E HA 0.359 4.709 4.350 -0.001 0.000 0.278 264 E C -1.734 174.773 176.600 -0.155 0.000 0.902 264 E CA -0.497 55.837 56.400 -0.110 0.000 0.758 264 E CB 2.741 32.427 29.700 -0.024 0.000 1.213 264 E HN 0.317 nan 8.360 nan 0.000 0.426 265 F N 1.939 121.812 119.950 -0.127 0.000 2.427 265 F HA 0.442 4.968 4.527 -0.001 0.000 0.346 265 F C -0.610 175.050 175.800 -0.232 0.000 1.120 265 F CA -0.484 57.448 58.000 -0.112 0.000 1.033 265 F CB 0.851 39.686 39.000 -0.275 0.000 1.126 265 F HN 0.370 nan 8.300 nan 0.000 0.462 266 Y N 0.314 120.720 120.300 0.176 0.000 2.462 266 Y HA 0.411 4.961 4.550 -0.001 0.000 0.346 266 Y C 0.472 176.503 175.900 0.217 0.000 0.976 266 Y CA -1.352 56.839 58.100 0.151 0.000 1.044 266 Y CB 1.870 40.380 38.460 0.085 0.000 1.230 266 Y HN 0.596 nan 8.280 nan 0.000 0.455 267 T N -2.030 112.752 114.554 0.380 0.000 2.828 267 T HA 0.066 4.416 4.350 -0.001 0.000 0.290 267 T C 1.030 175.993 174.700 0.438 0.000 1.019 267 T CA -0.473 61.854 62.100 0.378 0.000 1.031 267 T CB 1.095 70.138 68.868 0.291 0.000 1.001 267 T HN 0.852 nan 8.240 nan 0.000 0.531 268 Q N -0.157 119.925 119.800 0.469 0.000 2.181 268 Q HA -0.169 4.171 4.340 -0.001 0.000 0.205 268 Q C 1.253 177.429 176.000 0.293 0.000 0.980 268 Q CA 1.655 57.726 55.803 0.446 0.000 0.862 268 Q CB -0.145 28.756 28.738 0.271 0.000 0.905 268 Q HN 0.702 nan 8.270 nan 0.000 0.429 269 D N -1.433 119.109 120.400 0.238 0.000 2.371 269 D HA -0.001 4.639 4.640 -0.001 0.000 0.221 269 D C 0.878 177.285 176.300 0.179 0.000 0.986 269 D CA 1.140 55.246 54.000 0.177 0.000 0.899 269 D CB 0.422 41.312 40.800 0.150 0.000 0.902 269 D HN 0.520 nan 8.370 nan 0.000 0.530 270 G N -0.089 108.850 108.800 0.232 0.000 2.148 270 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.203 270 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.203 270 G C 0.258 175.343 174.900 0.307 0.000 0.993 270 G CA -0.017 45.223 45.100 0.233 0.000 0.661 270 G HN 0.240 nan 8.290 nan 0.000 0.518 271 V N 1.621 121.705 119.914 0.282 0.000 2.488 271 V HA 0.513 4.633 4.120 -0.001 0.000 0.277 271 V C 0.802 177.020 176.094 0.207 0.000 1.046 271 V CA -0.557 61.881 62.300 0.230 0.000 0.986 271 V CB 1.523 33.455 31.823 0.181 0.000 0.989 271 V HN 0.440 nan 8.190 nan 0.000 0.475 272 L N 6.639 127.920 121.223 0.097 0.000 2.325 272 L HA 0.256 4.595 4.340 -0.001 0.000 0.284 272 L C 0.721 177.582 176.870 -0.014 0.000 1.089 272 L CA 0.787 55.511 54.840 -0.194 0.000 0.836 272 L CB 1.046 42.982 42.059 -0.205 0.000 1.184 272 L HN 0.479 nan 8.230 nan 0.000 0.444 273 V N 4.782 124.678 119.914 -0.030 0.000 2.685 273 V HA 0.504 4.623 4.120 -0.001 0.000 0.244 273 V C 0.836 176.922 176.094 -0.013 0.000 1.054 273 V CA 0.907 63.229 62.300 0.037 0.000 1.076 273 V CB -0.306 31.478 31.823 -0.065 0.000 0.725 273 V HN 0.928 nan 8.190 nan 0.000 0.467 274 A N -1.238 121.544 122.820 -0.064 0.000 2.597 274 A HA 0.737 5.056 4.320 -0.001 0.000 0.292 274 A C -0.905 176.617 177.584 -0.103 0.000 1.057 274 A CA -0.331 51.529 52.037 -0.295 0.000 0.674 274 A CB 1.436 20.133 19.000 -0.505 0.000 1.278 274 A HN 0.043 nan 8.150 nan 0.000 0.416 275 S N -0.077 115.530 115.700 -0.156 0.000 2.568 275 S HA 0.917 5.387 4.470 -0.001 0.000 0.293 275 S C -0.342 174.318 174.600 0.100 0.000 1.089 275 S CA -0.004 58.234 58.200 0.064 0.000 0.945 275 S CB 1.915 65.234 63.200 0.199 0.000 1.077 275 S HN 1.535 nan 8.310 nan 0.000 0.485 276 T N -1.384 113.228 114.554 0.096 0.000 2.903 276 T HA 0.834 5.183 4.350 -0.001 0.000 0.299 276 T C -1.194 173.675 174.700 0.282 0.000 1.093 276 T CA -0.715 61.437 62.100 0.087 0.000 1.002 276 T CB 1.257 70.038 68.868 -0.145 0.000 1.127 276 T HN 0.382 nan 8.240 nan 0.000 0.488 277 V N 1.552 121.634 119.914 0.281 0.000 2.851 277 V HA 0.757 4.877 4.120 -0.001 0.000 0.307 277 V C -0.944 175.208 176.094 0.097 0.000 1.129 277 V CA -0.703 61.691 62.300 0.157 0.000 0.932 277 V CB 1.847 33.769 31.823 0.166 0.000 1.024 277 V HN 1.162 nan 8.190 nan 0.000 0.426 278 Q N 2.467 122.166 119.800 -0.169 0.000 2.386 278 Q HA 0.584 4.924 4.340 -0.001 0.000 0.274 278 Q C -1.682 174.220 176.000 -0.164 0.000 1.011 278 Q CA -0.556 55.201 55.803 -0.076 0.000 0.867 278 Q CB 2.974 31.735 28.738 0.039 0.000 1.409 278 Q HN 0.865 nan 8.270 nan 0.000 0.395 279 E N 1.421 121.652 120.200 0.052 0.000 2.256 279 E HA 0.812 5.162 4.350 -0.001 0.000 0.267 279 E C -1.296 175.333 176.600 0.049 0.000 0.892 279 E CA -0.811 55.662 56.400 0.121 0.000 0.775 279 E CB 1.955 31.805 29.700 0.251 0.000 1.207 279 E HN 0.752 nan 8.360 nan 0.000 0.420 280 G N 1.094 109.901 108.800 0.012 0.000 2.692 280 G HA2 0.406 4.365 3.960 -0.001 0.000 0.291 280 G HA3 0.406 4.365 3.960 -0.001 0.000 0.291 280 G C -1.104 173.794 174.900 -0.003 0.000 1.423 280 G CA -0.631 44.467 45.100 -0.003 0.000 0.843 280 G HN 0.429 nan 8.290 nan 0.000 0.486 281 V N 1.204 121.121 119.914 0.005 0.000 2.715 281 V HA 0.396 4.515 4.120 -0.001 0.000 0.299 281 V C 0.416 176.491 176.094 -0.031 0.000 1.054 281 V CA 0.416 62.715 62.300 -0.002 0.000 1.077 281 V CB 1.014 32.849 31.823 0.019 0.000 0.972 281 V HN 0.630 nan 8.190 nan 0.000 0.484 282 M N 6.273 125.840 119.600 -0.055 0.000 2.122 282 M HA 0.494 4.974 4.480 -0.001 0.000 0.269 282 M C -0.722 175.503 176.300 -0.125 0.000 0.954 282 M CA -0.282 54.968 55.300 -0.085 0.000 0.998 282 M CB 1.961 34.499 32.600 -0.103 0.000 1.755 282 M HN 0.586 nan 8.290 nan 0.000 0.459 283 R N 1.584 121.987 120.500 -0.160 0.000 2.750 283 R HA 0.475 4.814 4.340 -0.001 0.000 0.281 283 R C -0.683 175.424 176.300 -0.322 0.000 0.972 283 R CA -0.696 55.230 56.100 -0.289 0.000 0.912 283 R CB 2.644 32.663 30.300 -0.468 0.000 1.187 283 R HN 0.634 nan 8.270 nan 0.000 0.464 284 N N 1.483 120.002 118.700 -0.303 0.000 2.706 284 N HA 0.120 4.860 4.740 -0.001 0.000 0.240 284 N C -0.905 174.500 175.510 -0.174 0.000 1.039 284 N CA -0.452 52.486 53.050 -0.186 0.000 0.888 284 N CB 0.548 38.971 38.487 -0.108 0.000 1.128 284 N HN 0.561 nan 8.380 nan 0.000 0.512 285 H N 3.637 122.704 119.070 -0.005 0.000 3.356 285 H HA 0.113 4.669 4.556 -0.001 0.000 0.260 285 H C 0.254 175.581 175.328 -0.002 0.000 1.570 285 H CA 0.209 56.255 56.048 -0.003 0.000 1.547 285 H CB -0.524 29.239 29.762 0.001 0.000 1.774 285 H HN 0.665 nan 8.280 nan 0.000 0.542 286 N N 0.000 118.750 118.700 0.083 0.000 1.763 286 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 286 N CA 0.000 53.081 53.050 0.052 0.000 0.885 286 N CB 0.000 38.520 38.487 0.055 0.000 1.341 286 N HN 0.000 nan 8.380 nan 0.000 0.667