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 2xe0_1_B DATA FIRST_RESID 2 DATA SEQUENCE NTKYNKEFLL YLAGFVDGDG SIIAQIKPRA SNKFAHQLSL TFAVTQKTQR DATA SEQUENCE RWFLDKLVDE IGVGYVYDSG SVSDYRLSEI KPLHNFLTQL QPFLKLKQKQ DATA SEQUENCE ANLVLAIIEQ LPSAKASPDA FLEVCTWVDQ IAALNDSKTR ATTSATVRAA DATA SEQUENCE LD 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.476 175.510 -0.057 0.000 1.280 2 N CA 0.000 53.054 53.050 0.006 0.000 0.885 2 N CB 0.000 38.494 38.487 0.012 0.000 1.341 3 T N 1.064 115.548 114.554 -0.117 0.000 2.940 3 T HA 0.081 4.435 4.350 0.007 0.000 0.309 3 T C 0.612 175.068 174.700 -0.408 0.000 1.056 3 T CA 0.525 62.459 62.100 -0.276 0.000 1.137 3 T CB 1.145 69.769 68.868 -0.407 0.000 0.976 3 T HN 0.096 nan 8.240 nan 0.000 0.547 4 K N 1.811 121.997 120.400 -0.356 0.000 2.182 4 K HA 0.431 4.756 4.320 0.007 0.000 0.262 4 K C -1.594 174.826 176.600 -0.300 0.000 0.957 4 K CA -0.597 55.542 56.287 -0.248 0.000 0.842 4 K CB 0.649 33.095 32.500 -0.090 0.000 1.099 4 K HN 0.479 nan 8.250 nan 0.000 0.438 5 Y N 2.014 122.366 120.300 0.086 0.000 2.387 5 Y HA 0.270 4.826 4.550 0.011 0.000 0.336 5 Y C 0.313 176.291 175.900 0.129 0.000 1.067 5 Y CA -0.895 57.275 58.100 0.116 0.000 1.114 5 Y CB 1.295 39.908 38.460 0.256 0.000 1.208 5 Y HN 0.700 nan 8.280 nan 0.000 0.458 6 N N 1.915 120.773 118.700 0.263 0.000 2.458 6 N HA -0.053 4.691 4.740 0.007 0.000 0.258 6 N C 1.038 176.688 175.510 0.233 0.000 1.219 6 N CA 0.257 53.422 53.050 0.192 0.000 0.902 6 N CB 0.735 39.300 38.487 0.130 0.000 1.076 6 N HN 0.719 nan 8.380 nan 0.000 0.455 7 K N 2.443 122.920 120.400 0.128 0.000 2.097 7 K HA -0.135 4.189 4.320 0.007 0.000 0.206 7 K C 1.038 177.579 176.600 -0.098 0.000 1.049 7 K CA 1.243 57.544 56.287 0.024 0.000 0.933 7 K CB 0.080 32.598 32.500 0.030 0.000 0.717 7 K HN 0.658 nan 8.250 nan 0.000 0.442 8 E N -0.345 119.850 120.200 -0.007 0.000 2.077 8 E HA -0.198 4.156 4.350 0.007 0.000 0.193 8 E C 1.808 178.431 176.600 0.039 0.000 0.989 8 E CA 1.198 57.591 56.400 -0.011 0.000 0.800 8 E CB -0.155 29.560 29.700 0.025 0.000 0.746 8 E HN 0.349 nan 8.360 nan 0.000 0.452 9 F N 1.434 121.369 119.950 -0.025 0.000 2.134 9 F HA -0.154 4.376 4.527 0.006 0.000 0.299 9 F C 1.931 177.743 175.800 0.021 0.000 1.097 9 F CA 1.148 59.155 58.000 0.011 0.000 1.264 9 F CB -0.192 38.822 39.000 0.023 0.000 1.001 9 F HN -0.099 nan 8.300 nan 0.000 0.479 10 L N -0.156 120.966 121.223 -0.168 0.000 2.083 10 L HA -0.217 4.127 4.340 0.007 0.000 0.209 10 L C 2.523 179.177 176.870 -0.361 0.000 1.083 10 L CA 1.088 55.761 54.840 -0.278 0.000 0.752 10 L CB -0.710 41.345 42.059 -0.007 0.000 0.899 10 L HN 0.269 nan 8.230 nan 0.000 0.433 11 L N -1.560 119.376 121.223 -0.479 0.000 2.017 11 L HA -0.274 4.070 4.340 0.007 0.000 0.208 11 L C 2.589 179.366 176.870 -0.156 0.000 1.073 11 L CA 1.443 56.038 54.840 -0.409 0.000 0.745 11 L CB -0.541 41.284 42.059 -0.389 0.000 0.894 11 L HN 0.194 nan 8.230 nan 0.000 0.432 12 Y N -0.065 120.120 120.300 -0.191 0.000 2.145 12 Y HA -0.305 4.249 4.550 0.006 0.000 0.286 12 Y C 2.337 178.190 175.900 -0.079 0.000 1.145 12 Y CA 1.671 59.712 58.100 -0.099 0.000 1.148 12 Y CB -0.117 38.300 38.460 -0.072 0.000 0.981 12 Y HN 0.063 nan 8.280 nan 0.000 0.507 13 L N 0.705 121.841 121.223 -0.145 0.000 2.083 13 L HA -0.068 4.276 4.340 0.007 0.000 0.209 13 L C 2.428 179.267 176.870 -0.052 0.000 1.083 13 L CA 2.029 56.778 54.840 -0.152 0.000 0.752 13 L CB -1.349 40.487 42.059 -0.372 0.000 0.899 13 L HN 0.305 nan 8.230 nan 0.000 0.433 14 A N -0.619 122.155 122.820 -0.075 0.000 1.902 14 A HA -0.074 4.250 4.320 0.007 0.000 0.217 14 A C 2.351 179.925 177.584 -0.017 0.000 1.181 14 A CA 1.534 53.569 52.037 -0.004 0.000 0.623 14 A CB -1.530 17.499 19.000 0.047 0.000 0.818 14 A HN 0.509 nan 8.150 nan 0.000 0.443 15 G N -1.527 107.226 108.800 -0.078 0.000 2.418 15 G HA2 -0.222 3.742 3.960 0.007 0.000 0.217 15 G HA3 -0.222 3.742 3.960 0.007 0.000 0.217 15 G C 1.471 176.303 174.900 -0.114 0.000 1.158 15 G CA 1.096 46.135 45.100 -0.102 0.000 0.771 15 G HN 0.458 nan 8.290 nan 0.000 0.545 16 F N 0.947 120.731 119.950 -0.278 0.000 2.134 16 F HA -0.060 4.471 4.527 0.007 0.000 0.299 16 F C 2.737 178.495 175.800 -0.070 0.000 1.097 16 F CA 1.170 59.049 58.000 -0.201 0.000 1.264 16 F CB -0.037 38.831 39.000 -0.218 0.000 1.001 16 F HN 0.003 nan 8.300 nan 0.000 0.479 17 V N -0.029 119.966 119.914 0.135 0.000 2.343 17 V HA -0.292 3.832 4.120 0.007 0.000 0.247 17 V C 1.976 178.076 176.094 0.010 0.000 1.051 17 V CA 2.136 64.515 62.300 0.132 0.000 1.036 17 V CB -0.630 31.367 31.823 0.290 0.000 0.654 17 V HN 0.255 nan 8.190 nan 0.000 0.451 18 D N 0.290 120.678 120.400 -0.020 0.000 2.178 18 D HA -0.093 4.551 4.640 0.007 0.000 0.201 18 D C 2.056 178.292 176.300 -0.107 0.000 0.980 18 D CA 1.545 55.517 54.000 -0.046 0.000 0.842 18 D CB -0.247 40.528 40.800 -0.042 0.000 0.948 18 D HN 0.484 nan 8.370 nan 0.000 0.472 19 G N -0.083 108.599 108.800 -0.198 0.000 2.508 19 G HA2 -0.125 3.840 3.960 0.007 0.000 0.212 19 G HA3 -0.125 3.840 3.960 0.007 0.000 0.212 19 G C 1.080 175.805 174.900 -0.292 0.000 1.206 19 G CA 0.226 45.168 45.100 -0.263 0.000 0.822 19 G HN 0.069 nan 8.290 nan 0.000 0.550 20 D N 0.422 120.556 120.400 -0.443 0.000 2.363 20 D HA 0.240 4.884 4.640 0.007 0.000 0.214 20 D C 1.119 177.325 176.300 -0.157 0.000 1.093 20 D CA 0.068 53.870 54.000 -0.329 0.000 0.837 20 D CB 0.743 41.256 40.800 -0.479 0.000 0.948 20 D HN 0.266 nan 8.370 nan 0.000 0.507 21 G N -0.610 108.124 108.800 -0.110 0.000 2.491 21 G HA2 0.508 4.472 3.960 0.007 0.000 0.327 21 G HA3 0.508 4.472 3.960 0.007 0.000 0.327 21 G C -0.804 174.075 174.900 -0.035 0.000 1.189 21 G CA -0.376 44.693 45.100 -0.050 0.000 0.956 21 G HN 0.000 nan 8.290 nan 0.000 0.491 22 S N -0.974 114.699 115.700 -0.046 0.000 2.546 22 S HA 0.587 5.061 4.470 0.007 0.000 0.272 22 S C -1.135 173.510 174.600 0.075 0.000 1.140 22 S CA -0.608 57.595 58.200 0.005 0.000 0.920 22 S CB 0.988 64.178 63.200 -0.016 0.000 1.083 22 S HN 0.441 nan 8.310 nan 0.000 0.476 23 I N 5.096 125.738 120.570 0.119 0.000 2.382 23 I HA 0.493 4.667 4.170 0.007 0.000 0.285 23 I C -0.935 175.248 176.117 0.110 0.000 1.007 23 I CA -0.418 60.985 61.300 0.171 0.000 1.142 23 I CB 1.373 39.487 38.000 0.190 0.000 1.289 23 I HN 0.512 nan 8.210 nan 0.000 0.453 24 I N 5.739 126.375 120.570 0.110 0.000 2.433 24 I HA 0.702 4.876 4.170 0.007 0.000 0.292 24 I C -0.044 176.121 176.117 0.081 0.000 1.001 24 I CA -0.516 60.830 61.300 0.077 0.000 1.119 24 I CB 1.999 40.034 38.000 0.059 0.000 1.289 24 I HN 0.549 nan 8.210 nan 0.000 0.438 25 A N 5.774 128.633 122.820 0.064 0.000 2.343 25 A HA 0.815 5.139 4.320 0.007 0.000 0.316 25 A C -0.827 176.781 177.584 0.041 0.000 1.104 25 A CA -0.472 51.601 52.037 0.060 0.000 0.768 25 A CB 1.337 20.375 19.000 0.062 0.000 1.213 25 A HN 0.738 nan 8.150 nan 0.000 0.456 26 Q N 0.730 120.554 119.800 0.040 0.000 2.423 26 Q HA 0.616 4.960 4.340 0.007 0.000 0.278 26 Q C -1.462 174.557 176.000 0.031 0.000 1.097 26 Q CA -0.514 55.308 55.803 0.032 0.000 0.809 26 Q CB 2.789 31.550 28.738 0.039 0.000 1.391 26 Q HN 0.730 nan 8.270 nan 0.000 0.428 27 I N 2.155 122.740 120.570 0.024 0.000 2.354 27 I HA 0.335 4.509 4.170 0.007 0.000 0.286 27 I C -0.606 175.575 176.117 0.107 0.000 1.007 27 I CA -0.580 60.747 61.300 0.046 0.000 1.167 27 I CB 0.925 38.899 38.000 -0.044 0.000 1.320 27 I HN 0.204 nan 8.210 nan 0.000 0.458 28 K N 7.178 127.673 120.400 0.159 0.000 2.213 28 K HA 0.469 4.794 4.320 0.007 0.000 0.270 28 K C -2.661 174.078 176.600 0.232 0.000 1.002 28 K CA -1.862 54.519 56.287 0.157 0.000 0.868 28 K CB 1.368 33.928 32.500 0.099 0.000 1.093 28 K HN 0.139 nan 8.250 nan 0.000 0.454 29 P HA 0.162 nan 4.420 nan 0.000 0.276 29 P C -0.893 176.385 177.300 -0.037 0.000 1.243 29 P CA -0.147 63.004 63.100 0.085 0.000 0.768 29 P CB 0.600 32.350 31.700 0.083 0.000 0.856 30 R N 2.833 123.258 120.500 -0.125 0.000 2.538 30 R HA 0.540 4.884 4.340 0.007 0.000 0.292 30 R C 0.824 177.047 176.300 -0.129 0.000 1.008 30 R CA -0.531 55.519 56.100 -0.083 0.000 0.896 30 R CB 1.565 31.848 30.300 -0.028 0.000 1.187 30 R HN 0.420 nan 8.270 nan 0.000 0.440 31 A N 1.831 124.591 122.820 -0.101 0.000 1.902 31 A HA -0.148 4.177 4.320 0.007 0.000 0.217 31 A C 1.632 179.161 177.584 -0.093 0.000 1.181 31 A CA 1.979 53.956 52.037 -0.100 0.000 0.623 31 A CB -0.360 18.597 19.000 -0.073 0.000 0.818 31 A HN 0.792 nan 8.150 nan 0.000 0.443 32 S N 0.135 115.791 115.700 -0.073 0.000 2.500 32 S HA -0.066 4.408 4.470 0.007 0.000 0.239 32 S C 0.579 175.132 174.600 -0.080 0.000 0.989 32 S CA 0.503 58.663 58.200 -0.066 0.000 0.951 32 S CB -0.724 62.449 63.200 -0.046 0.000 0.759 32 S HN 0.624 nan 8.310 nan 0.000 0.523 33 N N 1.601 120.248 118.700 -0.089 0.000 2.530 33 N HA 0.287 5.031 4.740 0.007 0.000 0.277 33 N C 0.879 176.285 175.510 -0.173 0.000 1.168 33 N CA -0.378 52.611 53.050 -0.100 0.000 0.979 33 N CB 0.759 39.211 38.487 -0.059 0.000 1.141 33 N HN 0.291 nan 8.380 nan 0.000 0.459 34 K N 0.990 121.244 120.400 -0.242 0.000 2.057 34 K HA -0.075 4.249 4.320 0.007 0.000 0.207 34 K C 0.165 176.374 176.600 -0.650 0.000 1.049 34 K CA 1.582 57.594 56.287 -0.458 0.000 0.931 34 K CB -0.013 32.140 32.500 -0.579 0.000 0.714 34 K HN 0.509 nan 8.250 nan 0.000 0.440 35 F N -0.207 119.564 119.950 -0.297 0.000 2.641 35 F HA 0.429 4.960 4.527 0.006 0.000 0.302 35 F C 0.902 176.598 175.800 -0.175 0.000 1.098 35 F CA 0.172 57.976 58.000 -0.327 0.000 1.318 35 F CB 0.889 39.448 39.000 -0.735 0.000 1.035 35 F HN 0.235 nan 8.300 nan 0.000 0.551 36 A N -0.922 121.832 122.820 -0.110 0.000 3.384 36 A HA -0.267 4.057 4.320 0.007 0.000 0.260 36 A C -0.058 177.251 177.584 -0.459 0.000 1.168 36 A CA 1.066 52.956 52.037 -0.244 0.000 1.253 36 A CB -2.544 16.302 19.000 -0.257 0.000 1.122 36 A HN 0.532 nan 8.150 nan 0.000 0.934 37 H N -1.679 117.419 119.070 0.046 0.000 2.895 37 H HA 0.704 5.264 4.556 0.006 0.000 0.373 37 H C -0.360 175.062 175.328 0.158 0.000 1.174 37 H CA -0.070 56.054 56.048 0.128 0.000 1.144 37 H CB 1.137 31.043 29.762 0.240 0.000 1.793 37 H HN 0.406 nan 8.280 nan 0.000 0.551 38 Q N 1.456 121.421 119.800 0.275 0.000 2.337 38 Q HA 0.465 4.809 4.340 0.007 0.000 0.266 38 Q C -1.639 174.494 176.000 0.221 0.000 1.023 38 Q CA -0.664 55.270 55.803 0.218 0.000 0.829 38 Q CB 1.183 29.995 28.738 0.124 0.000 1.306 38 Q HN 0.589 nan 8.270 nan 0.000 0.449 39 L N 2.272 123.622 121.223 0.212 0.000 2.312 39 L HA 0.572 4.917 4.340 0.007 0.000 0.281 39 L C -0.159 176.775 176.870 0.106 0.000 1.070 39 L CA -0.547 54.374 54.840 0.136 0.000 0.805 39 L CB 1.671 43.794 42.059 0.107 0.000 1.174 39 L HN 0.570 nan 8.230 nan 0.000 0.434 40 S N 3.390 119.141 115.700 0.084 0.000 2.526 40 S HA 0.785 5.259 4.470 0.007 0.000 0.293 40 S C -0.828 173.821 174.600 0.081 0.000 1.092 40 S CA -0.537 57.710 58.200 0.079 0.000 0.980 40 S CB 1.197 64.436 63.200 0.065 0.000 1.048 40 S HN 0.403 nan 8.310 nan 0.000 0.483 41 L N 3.230 124.509 121.223 0.095 0.000 2.410 41 L HA 0.625 4.969 4.340 0.007 0.000 0.270 41 L C -0.710 176.235 176.870 0.126 0.000 0.983 41 L CA -0.615 54.291 54.840 0.111 0.000 0.822 41 L CB 2.451 44.584 42.059 0.124 0.000 1.285 41 L HN 0.547 nan 8.230 nan 0.000 0.409 42 T N 1.210 115.845 114.554 0.134 0.000 2.893 42 T HA 0.491 4.846 4.350 0.007 0.000 0.293 42 T C -1.082 173.755 174.700 0.229 0.000 1.027 42 T CA -0.465 61.728 62.100 0.154 0.000 0.988 42 T CB 2.091 71.015 68.868 0.092 0.000 1.043 42 T HN 0.286 nan 8.240 nan 0.000 0.461 43 F N 2.796 122.816 119.950 0.116 0.000 2.426 43 F HA 0.742 5.275 4.527 0.010 0.000 0.348 43 F C -0.475 175.422 175.800 0.162 0.000 1.124 43 F CA -0.893 57.201 58.000 0.157 0.000 1.008 43 F CB 0.422 39.551 39.000 0.215 0.000 1.139 43 F HN 0.767 nan 8.300 nan 0.000 0.452 44 A N 5.396 127.944 122.820 -0.454 0.000 2.386 44 A HA 0.819 5.143 4.320 0.007 0.000 0.311 44 A C -1.838 175.517 177.584 -0.381 0.000 1.068 44 A CA -0.714 51.125 52.037 -0.331 0.000 0.743 44 A CB 1.639 20.578 19.000 -0.102 0.000 1.258 44 A HN 0.594 nan 8.150 nan 0.000 0.429 45 V N 1.595 121.429 119.914 -0.134 0.000 2.487 45 V HA 0.600 4.724 4.120 0.007 0.000 0.298 45 V C -0.037 176.109 176.094 0.087 0.000 1.028 45 V CA -0.376 61.930 62.300 0.010 0.000 0.860 45 V CB 1.816 33.714 31.823 0.126 0.000 0.991 45 V HN 0.949 nan 8.190 nan 0.000 0.427 46 T N 4.451 119.044 114.554 0.065 0.000 2.859 46 T HA 0.745 5.099 4.350 0.007 0.000 0.281 46 T C -0.645 174.093 174.700 0.063 0.000 1.005 46 T CA -0.499 61.633 62.100 0.053 0.000 1.025 46 T CB 1.788 70.663 68.868 0.012 0.000 0.977 46 T HN 0.690 nan 8.240 nan 0.000 0.458 47 Q N 0.905 120.736 119.800 0.051 0.000 2.522 47 Q HA 0.378 4.722 4.340 0.007 0.000 0.285 47 Q C -1.312 174.692 176.000 0.007 0.000 0.982 47 Q CA -0.752 55.063 55.803 0.020 0.000 0.805 47 Q CB 1.665 30.412 28.738 0.015 0.000 1.457 47 Q HN 0.493 nan 8.270 nan 0.000 0.394 48 K N 0.312 120.706 120.400 -0.010 0.000 2.436 48 K HA 0.097 4.422 4.320 0.007 0.000 0.275 48 K C 0.221 176.827 176.600 0.009 0.000 0.999 48 K CA 0.686 56.974 56.287 0.002 0.000 0.980 48 K CB 0.581 33.081 32.500 -0.000 0.000 0.919 48 K HN 0.727 nan 8.250 nan 0.000 0.484 49 T N 2.151 116.722 114.554 0.028 0.000 2.929 49 T HA -0.192 4.163 4.350 0.007 0.000 0.271 49 T C 1.615 176.352 174.700 0.061 0.000 1.085 49 T CA 1.224 63.350 62.100 0.043 0.000 1.125 49 T CB -0.064 68.833 68.868 0.049 0.000 0.874 49 T HN 0.676 nan 8.240 nan 0.000 0.494 50 Q N 1.169 121.006 119.800 0.063 0.000 2.291 50 Q HA -0.072 4.272 4.340 0.007 0.000 0.206 50 Q C 1.510 177.600 176.000 0.149 0.000 0.976 50 Q CA 1.136 57.001 55.803 0.102 0.000 0.875 50 Q CB 0.024 28.813 28.738 0.085 0.000 0.927 50 Q HN 0.396 nan 8.270 nan 0.000 0.450 51 R N -0.039 120.482 120.500 0.035 0.000 2.633 51 R HA 0.226 4.570 4.340 0.007 0.000 0.348 51 R C 1.328 177.446 176.300 -0.303 0.000 1.100 51 R CA -0.267 55.727 56.100 -0.177 0.000 1.068 51 R CB 0.295 30.448 30.300 -0.246 0.000 1.351 51 R HN 0.153 nan 8.270 nan 0.000 0.575 52 R N 1.304 121.775 120.500 -0.049 0.000 2.193 52 R HA -0.118 4.227 4.340 0.007 0.000 0.229 52 R C 1.699 178.012 176.300 0.022 0.000 1.110 52 R CA 1.319 57.422 56.100 0.005 0.000 0.988 52 R CB 0.020 30.365 30.300 0.074 0.000 0.871 52 R HN 0.476 nan 8.270 nan 0.000 0.458 53 W N -0.508 120.854 121.300 0.103 0.000 2.374 53 W HA -0.217 4.447 4.660 0.007 0.000 0.288 53 W C 1.318 177.891 176.519 0.090 0.000 1.218 53 W CA 0.136 57.529 57.345 0.079 0.000 1.245 53 W CB -1.120 28.380 29.460 0.067 0.000 1.126 53 W HN -0.002 nan 8.180 nan 0.000 0.545 54 F N 2.184 121.644 119.950 -0.816 0.000 2.113 54 F HA -0.110 4.422 4.527 0.008 0.000 0.297 54 F C 2.462 178.069 175.800 -0.321 0.000 1.103 54 F CA 2.147 59.677 58.000 -0.784 0.000 1.248 54 F CB -0.576 37.728 39.000 -1.159 0.000 0.999 54 F HN -0.279 nan 8.300 nan 0.000 0.475 55 L N -0.210 120.956 121.223 -0.094 0.000 2.093 55 L HA -0.203 4.141 4.340 0.007 0.000 0.208 55 L C 2.070 178.919 176.870 -0.035 0.000 1.085 55 L CA 1.207 56.017 54.840 -0.049 0.000 0.755 55 L CB -0.918 41.191 42.059 0.083 0.000 0.904 55 L HN 0.079 nan 8.230 nan 0.000 0.435 56 D N 0.408 120.811 120.400 0.006 0.000 2.117 56 D HA -0.203 4.441 4.640 0.007 0.000 0.197 56 D C 2.113 178.406 176.300 -0.011 0.000 0.987 56 D CA 1.186 55.204 54.000 0.030 0.000 0.829 56 D CB -0.045 40.799 40.800 0.073 0.000 0.961 56 D HN 0.232 nan 8.370 nan 0.000 0.460 57 K N 0.137 120.511 120.400 -0.043 0.000 2.097 57 K HA -0.138 4.186 4.320 0.007 0.000 0.206 57 K C 2.051 178.555 176.600 -0.161 0.000 1.049 57 K CA 0.508 56.744 56.287 -0.085 0.000 0.933 57 K CB -0.130 32.314 32.500 -0.094 0.000 0.717 57 K HN -0.034 nan 8.250 nan 0.000 0.442 58 L N 0.424 121.495 121.223 -0.253 0.000 2.083 58 L HA -0.149 4.195 4.340 0.007 0.000 0.209 58 L C 1.966 178.697 176.870 -0.233 0.000 1.083 58 L CA 1.287 55.937 54.840 -0.318 0.000 0.752 58 L CB -0.257 41.476 42.059 -0.543 0.000 0.899 58 L HN -0.006 nan 8.230 nan 0.000 0.433 59 V N -0.477 119.392 119.914 -0.075 0.000 2.343 59 V HA -0.289 3.835 4.120 0.007 0.000 0.247 59 V C 2.201 178.284 176.094 -0.018 0.000 1.051 59 V CA 1.866 64.196 62.300 0.049 0.000 1.036 59 V CB -0.771 31.096 31.823 0.073 0.000 0.654 59 V HN 0.436 nan 8.190 nan 0.000 0.451 60 D N 0.034 120.410 120.400 -0.041 0.000 2.097 60 D HA -0.166 4.478 4.640 0.007 0.000 0.195 60 D C 2.210 178.470 176.300 -0.068 0.000 0.989 60 D CA 1.460 55.432 54.000 -0.047 0.000 0.827 60 D CB -0.151 40.620 40.800 -0.048 0.000 0.966 60 D HN 0.565 nan 8.370 nan 0.000 0.456 61 E N 0.269 120.406 120.200 -0.105 0.000 2.047 61 E HA -0.067 4.287 4.350 0.007 0.000 0.191 61 E C 2.396 178.945 176.600 -0.086 0.000 0.987 61 E CA 0.460 56.752 56.400 -0.181 0.000 0.799 61 E CB 0.024 29.562 29.700 -0.269 0.000 0.752 61 E HN 0.284 nan 8.360 nan 0.000 0.449 62 I N -0.280 120.277 120.570 -0.021 0.000 2.315 62 I HA -0.098 4.076 4.170 0.007 0.000 0.248 62 I C 1.780 177.988 176.117 0.152 0.000 1.117 62 I CA 0.979 62.318 61.300 0.065 0.000 1.404 62 I CB -0.283 37.633 38.000 -0.140 0.000 1.071 62 I HN 0.348 nan 8.210 nan 0.000 0.419 63 G N 1.055 109.885 108.800 0.051 0.000 2.176 63 G HA2 -0.223 3.741 3.960 0.007 0.000 0.253 63 G HA3 -0.223 3.741 3.960 0.007 0.000 0.253 63 G C 0.055 174.956 174.900 0.001 0.000 0.979 63 G CA 0.260 45.375 45.100 0.026 0.000 0.641 63 G HN 0.320 nan 8.290 nan 0.000 0.530 64 V N -1.132 118.782 119.914 0.001 0.000 3.216 64 V HA 0.894 5.019 4.120 0.007 0.000 0.302 64 V C 0.581 176.619 176.094 -0.093 0.000 1.286 64 V CA 1.156 63.415 62.300 -0.069 0.000 1.048 64 V CB 1.807 33.621 31.823 -0.016 0.000 1.081 64 V HN 2.392 nan 8.190 nan 0.000 0.442 65 G N 2.191 110.786 108.800 -0.341 0.000 2.712 65 G HA2 -0.040 3.924 3.960 0.007 0.000 0.683 65 G HA3 -0.040 3.924 3.960 0.007 0.000 0.683 65 G C -1.545 172.916 174.900 -0.732 0.000 1.320 65 G CA 0.067 44.881 45.100 -0.478 0.000 0.847 65 G HN 1.513 nan 8.290 nan 0.000 0.553 66 Y N -2.093 118.000 120.300 -0.345 0.000 2.609 66 Y HA 0.662 5.216 4.550 0.007 0.000 0.342 66 Y C 0.370 175.940 175.900 -0.550 0.000 1.058 66 Y CA -1.333 56.527 58.100 -0.400 0.000 1.055 66 Y CB 2.177 40.345 38.460 -0.486 0.000 1.292 66 Y HN 0.507 nan 8.280 nan 0.000 0.476 67 V N 1.808 121.516 119.914 -0.343 0.000 2.459 67 V HA 0.458 4.582 4.120 0.007 0.000 0.295 67 V C -1.208 174.614 176.094 -0.453 0.000 1.029 67 V CA -1.083 61.054 62.300 -0.271 0.000 0.874 67 V CB 0.969 32.765 31.823 -0.045 0.000 0.985 67 V HN 0.637 nan 8.190 nan 0.000 0.438 68 Y N 1.368 121.694 120.300 0.043 0.000 2.499 68 Y HA 0.664 5.218 4.550 0.006 0.000 0.347 68 Y C -0.509 175.405 175.900 0.024 0.000 0.987 68 Y CA -1.161 56.953 58.100 0.023 0.000 1.044 68 Y CB 2.001 40.459 38.460 -0.004 0.000 1.245 68 Y HN 0.567 nan 8.280 nan 0.000 0.461 69 D N 0.745 121.252 120.400 0.179 0.000 2.498 69 D HA 0.535 5.179 4.640 0.007 0.000 0.247 69 D C -1.112 175.238 176.300 0.083 0.000 1.070 69 D CA -0.692 53.372 54.000 0.107 0.000 0.842 69 D CB 2.181 43.029 40.800 0.079 0.000 1.361 69 D HN 0.308 nan 8.370 nan 0.000 0.484 70 S N 0.097 115.832 115.700 0.058 0.000 2.575 70 S HA 0.647 5.121 4.470 0.007 0.000 0.278 70 S C 0.451 175.068 174.600 0.029 0.000 1.139 70 S CA 0.210 58.430 58.200 0.034 0.000 0.954 70 S CB 1.178 64.390 63.200 0.020 0.000 1.054 70 S HN 0.794 nan 8.310 nan 0.000 0.483 71 G N 3.308 112.122 108.800 0.023 0.000 2.611 71 G HA2 -0.292 3.672 3.960 0.007 0.000 0.301 71 G HA3 -0.292 3.672 3.960 0.007 0.000 0.301 71 G C 0.750 175.665 174.900 0.026 0.000 1.233 71 G CA 0.792 45.905 45.100 0.021 0.000 0.993 71 G HN 1.787 nan 8.290 nan 0.000 0.553 72 S N -0.387 115.327 115.700 0.023 0.000 2.575 72 S HA 0.549 5.023 4.470 0.007 0.000 0.237 72 S C 0.493 175.109 174.600 0.027 0.000 0.975 72 S CA 0.871 59.087 58.200 0.026 0.000 0.960 72 S CB 0.093 63.306 63.200 0.022 0.000 0.822 72 S HN 2.192 nan 8.310 nan 0.000 0.472 73 V N -1.413 118.518 119.914 0.029 0.000 2.864 73 V HA 0.896 5.020 4.120 0.007 0.000 0.314 73 V C -0.708 175.414 176.094 0.046 0.000 1.073 73 V CA -0.564 61.754 62.300 0.031 0.000 0.956 73 V CB 1.860 33.696 31.823 0.021 0.000 1.023 73 V HN 0.229 nan 8.190 nan 0.000 0.435 74 S N 2.041 117.772 115.700 0.052 0.000 2.607 74 S HA 0.720 5.194 4.470 0.007 0.000 0.303 74 S C -1.295 173.356 174.600 0.085 0.000 1.086 74 S CA -0.498 57.746 58.200 0.073 0.000 0.995 74 S CB 1.654 64.895 63.200 0.068 0.000 1.084 74 S HN 0.963 nan 8.310 nan 0.000 0.507 75 D N 0.764 121.233 120.400 0.115 0.000 2.649 75 D HA 0.345 4.989 4.640 0.007 0.000 0.249 75 D C -1.434 174.953 176.300 0.145 0.000 1.112 75 D CA -0.365 53.709 54.000 0.123 0.000 0.850 75 D CB 1.102 41.982 40.800 0.134 0.000 1.399 75 D HN 0.472 nan 8.370 nan 0.000 0.503 76 Y N 2.488 122.804 120.300 0.027 0.000 2.308 76 Y HA 0.538 5.091 4.550 0.005 0.000 0.329 76 Y C -0.452 175.459 175.900 0.019 0.000 1.111 76 Y CA -0.304 57.801 58.100 0.007 0.000 1.179 76 Y CB 0.734 39.180 38.460 -0.022 0.000 1.201 76 Y HN 0.233 nan 8.280 nan 0.000 0.483 77 R N 5.400 125.500 120.500 -0.666 0.000 2.628 77 R HA 0.580 4.924 4.340 0.007 0.000 0.288 77 R C -2.240 173.798 176.300 -0.437 0.000 0.980 77 R CA -1.083 54.817 56.100 -0.333 0.000 0.891 77 R CB 1.731 32.078 30.300 0.079 0.000 1.188 77 R HN 0.734 nan 8.270 nan 0.000 0.450 78 L N 2.024 123.193 121.223 -0.089 0.000 2.372 78 L HA 0.460 4.804 4.340 0.007 0.000 0.274 78 L C -0.563 176.405 176.870 0.163 0.000 0.988 78 L CA 0.415 55.296 54.840 0.069 0.000 0.833 78 L CB 2.296 44.459 42.059 0.173 0.000 1.236 78 L HN 0.628 nan 8.230 nan 0.000 0.410 79 S N 1.709 117.503 115.700 0.157 0.000 2.554 79 S HA 0.238 4.712 4.470 0.007 0.000 0.227 79 S C 0.310 174.996 174.600 0.143 0.000 1.050 79 S CA -0.200 58.089 58.200 0.148 0.000 0.927 79 S CB 0.154 63.428 63.200 0.122 0.000 0.859 79 S HN 0.677 nan 8.310 nan 0.000 0.494 80 E N 2.324 122.612 120.200 0.147 0.000 2.493 80 E HA 0.013 4.367 4.350 0.007 0.000 0.255 80 E C 1.202 177.882 176.600 0.132 0.000 0.999 80 E CA -0.127 56.352 56.400 0.132 0.000 0.934 80 E CB 0.447 30.223 29.700 0.128 0.000 0.940 80 E HN 0.473 nan 8.360 nan 0.000 0.473 81 I N 2.482 123.126 120.570 0.123 0.000 2.286 81 I HA -0.248 3.926 4.170 0.007 0.000 0.248 81 I C 2.201 178.406 176.117 0.148 0.000 1.115 81 I CA 1.118 62.498 61.300 0.134 0.000 1.392 81 I CB -0.182 37.885 38.000 0.113 0.000 1.065 81 I HN 0.390 nan 8.210 nan 0.000 0.418 82 K N 1.579 122.051 120.400 0.119 0.000 2.002 82 K HA -0.077 4.247 4.320 0.007 0.000 0.209 82 K C -0.263 176.436 176.600 0.164 0.000 1.048 82 K CA 1.698 58.056 56.287 0.119 0.000 0.930 82 K CB -0.888 31.661 32.500 0.082 0.000 0.714 82 K HN 0.291 nan 8.250 nan 0.000 0.438 83 P HA -0.140 nan 4.420 nan 0.000 0.217 83 P C 1.321 178.749 177.300 0.213 0.000 1.150 83 P CA 0.792 63.993 63.100 0.168 0.000 0.832 83 P CB 0.031 31.806 31.700 0.126 0.000 0.787 84 L N -0.982 120.361 121.223 0.200 0.000 2.046 84 L HA -0.184 4.161 4.340 0.007 0.000 0.208 84 L C 2.472 179.473 176.870 0.217 0.000 1.077 84 L CA 1.917 56.886 54.840 0.215 0.000 0.747 84 L CB -1.419 40.758 42.059 0.197 0.000 0.896 84 L HN 0.088 nan 8.230 nan 0.000 0.432 85 H N -0.902 118.241 119.070 0.123 0.000 2.321 85 H HA -0.180 4.381 4.556 0.008 0.000 0.300 85 H C 2.034 177.418 175.328 0.092 0.000 1.087 85 H CA 1.895 57.998 56.048 0.091 0.000 1.319 85 H CB 0.120 29.927 29.762 0.075 0.000 1.379 85 H HN 0.437 nan 8.280 nan 0.000 0.501 86 N N 0.191 119.031 118.700 0.234 0.000 2.084 86 N HA -0.183 4.561 4.740 0.007 0.000 0.190 86 N C 1.981 177.599 175.510 0.181 0.000 1.030 86 N CA 1.454 54.619 53.050 0.191 0.000 0.849 86 N CB -0.679 37.942 38.487 0.222 0.000 1.012 86 N HN 0.264 nan 8.380 nan 0.000 0.423 87 F N 0.853 120.856 119.950 0.089 0.000 2.102 87 F HA 0.023 4.552 4.527 0.003 0.000 0.298 87 F C 1.902 177.641 175.800 -0.101 0.000 1.105 87 F CA 1.214 59.231 58.000 0.030 0.000 1.239 87 F CB -0.400 38.564 39.000 -0.059 0.000 0.991 87 F HN 0.062 nan 8.300 nan 0.000 0.474 88 L N -0.492 120.600 121.223 -0.219 0.000 2.141 88 L HA -0.203 4.141 4.340 0.007 0.000 0.209 88 L C 2.310 178.991 176.870 -0.314 0.000 1.094 88 L CA 1.577 56.215 54.840 -0.337 0.000 0.763 88 L CB -1.023 40.941 42.059 -0.158 0.000 0.908 88 L HN 0.185 nan 8.230 nan 0.000 0.437 89 T N -0.840 113.549 114.554 -0.276 0.000 2.708 89 T HA -0.220 4.135 4.350 0.007 0.000 0.266 89 T C 1.889 176.468 174.700 -0.202 0.000 1.037 89 T CA 1.315 63.265 62.100 -0.250 0.000 1.146 89 T CB -0.104 68.628 68.868 -0.227 0.000 0.865 89 T HN 0.405 nan 8.240 nan 0.000 0.435 90 Q N 0.043 119.745 119.800 -0.163 0.000 2.079 90 Q HA 0.007 4.351 4.340 0.007 0.000 0.200 90 Q C 2.318 178.199 176.000 -0.199 0.000 0.974 90 Q CA 0.913 56.648 55.803 -0.113 0.000 0.840 90 Q CB -0.294 28.487 28.738 0.071 0.000 0.898 90 Q HN 0.293 nan 8.270 nan 0.000 0.430 91 L N 1.369 122.352 121.223 -0.399 0.000 2.093 91 L HA -0.223 4.121 4.340 0.007 0.000 0.208 91 L C 2.401 179.117 176.870 -0.255 0.000 1.085 91 L CA 1.946 56.562 54.840 -0.373 0.000 0.755 91 L CB -0.442 41.194 42.059 -0.705 0.000 0.904 91 L HN 0.239 nan 8.230 nan 0.000 0.435 92 Q N -0.366 119.263 119.800 -0.285 0.000 2.170 92 Q HA -0.110 4.234 4.340 0.007 0.000 0.203 92 Q C -0.731 175.109 176.000 -0.266 0.000 0.976 92 Q CA 1.699 57.363 55.803 -0.231 0.000 0.858 92 Q CB -2.201 26.418 28.738 -0.198 0.000 0.907 92 Q HN 0.290 nan 8.270 nan 0.000 0.433 93 P HA -0.085 nan 4.420 nan 0.000 0.218 93 P C 0.279 177.282 177.300 -0.494 0.000 1.149 93 P CA 1.074 63.848 63.100 -0.544 0.000 0.817 93 P CB -0.109 31.084 31.700 -0.844 0.000 0.785 94 F N -1.829 118.071 119.950 -0.083 0.000 2.789 94 F HA 0.152 4.682 4.527 0.006 0.000 0.300 94 F C 1.227 176.985 175.800 -0.070 0.000 1.132 94 F CA -0.299 57.658 58.000 -0.072 0.000 1.404 94 F CB -1.075 37.878 39.000 -0.079 0.000 1.114 94 F HN -0.205 nan 8.300 nan 0.000 0.584 95 L N 0.776 122.020 121.223 0.033 0.000 2.397 95 L HA 0.162 4.506 4.340 0.007 0.000 0.271 95 L C 1.145 178.013 176.870 -0.004 0.000 1.148 95 L CA 0.082 54.928 54.840 0.010 0.000 0.825 95 L CB 1.117 43.164 42.059 -0.019 0.000 1.117 95 L HN 0.061 nan 8.230 nan 0.000 0.456 96 K N 2.161 122.560 120.400 -0.002 0.000 2.312 96 K HA 0.196 4.521 4.320 0.007 0.000 0.206 96 K C 1.667 178.257 176.600 -0.016 0.000 1.121 96 K CA 0.173 56.454 56.287 -0.011 0.000 0.923 96 K CB 0.165 32.661 32.500 -0.007 0.000 1.162 96 K HN 0.424 nan 8.250 nan 0.000 0.478 97 L N 1.433 122.647 121.223 -0.015 0.000 2.056 97 L HA -0.100 4.244 4.340 0.007 0.000 0.207 97 L C 1.459 178.322 176.870 -0.011 0.000 1.078 97 L CA 1.449 56.279 54.840 -0.016 0.000 0.749 97 L CB -0.173 41.872 42.059 -0.022 0.000 0.901 97 L HN 0.106 nan 8.230 nan 0.000 0.433 98 K N -0.632 119.767 120.400 -0.002 0.000 2.498 98 K HA 0.046 4.370 4.320 0.007 0.000 0.207 98 K C 1.443 178.041 176.600 -0.003 0.000 1.033 98 K CA -0.155 56.137 56.287 0.009 0.000 1.138 98 K CB 0.596 33.120 32.500 0.039 0.000 0.860 98 K HN 0.183 nan 8.250 nan 0.000 0.490 99 Q N 1.754 121.541 119.800 -0.023 0.000 2.084 99 Q HA -0.153 4.191 4.340 0.007 0.000 0.202 99 Q C 1.419 177.388 176.000 -0.051 0.000 0.978 99 Q CA 1.588 57.363 55.803 -0.046 0.000 0.844 99 Q CB 0.270 28.974 28.738 -0.056 0.000 0.898 99 Q HN 0.171 nan 8.270 nan 0.000 0.426 100 K N -0.103 120.271 120.400 -0.044 0.000 2.057 100 K HA -0.198 4.126 4.320 0.007 0.000 0.207 100 K C 2.164 178.739 176.600 -0.042 0.000 1.049 100 K CA 1.592 57.848 56.287 -0.051 0.000 0.931 100 K CB -0.017 32.455 32.500 -0.046 0.000 0.714 100 K HN 0.247 nan 8.250 nan 0.000 0.440 101 Q N 0.349 120.139 119.800 -0.017 0.000 2.124 101 Q HA -0.111 4.233 4.340 0.007 0.000 0.202 101 Q C 2.038 178.043 176.000 0.008 0.000 0.977 101 Q CA 1.691 57.497 55.803 0.006 0.000 0.850 101 Q CB -0.236 28.520 28.738 0.030 0.000 0.901 101 Q HN 0.345 nan 8.270 nan 0.000 0.429 102 A N 0.982 123.798 122.820 -0.006 0.000 1.902 102 A HA -0.212 4.112 4.320 0.007 0.000 0.217 102 A C 1.798 179.349 177.584 -0.055 0.000 1.181 102 A CA 1.604 53.626 52.037 -0.025 0.000 0.623 102 A CB -0.497 18.468 19.000 -0.059 0.000 0.818 102 A HN 0.296 nan 8.150 nan 0.000 0.443 103 N N 0.109 118.764 118.700 -0.075 0.000 2.142 103 N HA -0.075 4.669 4.740 0.007 0.000 0.186 103 N C 1.668 177.119 175.510 -0.098 0.000 1.023 103 N CA 1.253 54.246 53.050 -0.096 0.000 0.852 103 N CB -0.492 37.928 38.487 -0.110 0.000 0.998 103 N HN 0.485 nan 8.380 nan 0.000 0.424 104 L N 0.364 121.534 121.223 -0.090 0.000 2.083 104 L HA -0.105 4.240 4.340 0.007 0.000 0.209 104 L C 2.226 179.094 176.870 -0.003 0.000 1.083 104 L CA 0.604 55.386 54.840 -0.097 0.000 0.752 104 L CB -0.271 41.749 42.059 -0.064 0.000 0.899 104 L HN -0.035 nan 8.230 nan 0.000 0.433 105 V N -0.055 119.876 119.914 0.029 0.000 2.343 105 V HA -0.284 3.841 4.120 0.007 0.000 0.247 105 V C 2.338 178.487 176.094 0.091 0.000 1.051 105 V CA 1.597 63.944 62.300 0.078 0.000 1.036 105 V CB -0.258 31.613 31.823 0.082 0.000 0.654 105 V HN 0.336 nan 8.190 nan 0.000 0.451 106 L N -0.104 121.143 121.223 0.040 0.000 2.046 106 L HA -0.155 4.189 4.340 0.007 0.000 0.208 106 L C 2.708 179.651 176.870 0.122 0.000 1.077 106 L CA 1.586 56.465 54.840 0.066 0.000 0.747 106 L CB -0.765 41.251 42.059 -0.072 0.000 0.896 106 L HN 0.362 nan 8.230 nan 0.000 0.432 107 A N 0.178 123.017 122.820 0.032 0.000 1.902 107 A HA -0.181 4.143 4.320 0.007 0.000 0.217 107 A C 2.220 179.921 177.584 0.194 0.000 1.181 107 A CA 1.454 53.499 52.037 0.013 0.000 0.623 107 A CB -0.641 18.213 19.000 -0.244 0.000 0.818 107 A HN 0.349 nan 8.150 nan 0.000 0.443 108 I N -0.282 120.445 120.570 0.263 0.000 2.226 108 I HA -0.268 3.907 4.170 0.007 0.000 0.245 108 I C 2.319 178.572 176.117 0.226 0.000 1.100 108 I CA 1.316 62.833 61.300 0.360 0.000 1.374 108 I CB -0.284 37.878 38.000 0.269 0.000 1.057 108 I HN 0.326 nan 8.210 nan 0.000 0.413 109 I N 0.579 121.263 120.570 0.189 0.000 2.226 109 I HA -0.286 3.888 4.170 0.007 0.000 0.245 109 I C 2.362 178.546 176.117 0.112 0.000 1.100 109 I CA 1.585 62.977 61.300 0.154 0.000 1.374 109 I CB -0.393 37.730 38.000 0.205 0.000 1.057 109 I HN 0.293 nan 8.210 nan 0.000 0.413 110 E N 0.205 120.482 120.200 0.129 0.000 2.110 110 E HA -0.220 4.134 4.350 0.007 0.000 0.193 110 E C 1.581 178.242 176.600 0.102 0.000 0.988 110 E CA 0.795 57.247 56.400 0.085 0.000 0.804 110 E CB 0.034 29.797 29.700 0.105 0.000 0.745 110 E HN 0.369 nan 8.360 nan 0.000 0.458 111 Q N 0.177 120.075 119.800 0.163 0.000 2.280 111 Q HA 0.060 4.404 4.340 0.007 0.000 0.202 111 Q C 1.510 177.567 176.000 0.095 0.000 0.903 111 Q CA 0.016 55.912 55.803 0.155 0.000 0.948 111 Q CB 0.418 29.319 28.738 0.271 0.000 1.058 111 Q HN 0.188 nan 8.270 nan 0.000 0.493 112 L N 1.214 122.492 121.223 0.092 0.000 2.046 112 L HA -0.068 4.276 4.340 0.007 0.000 0.208 112 L C -0.844 176.074 176.870 0.080 0.000 1.077 112 L CA 1.887 56.777 54.840 0.083 0.000 0.747 112 L CB -1.355 40.755 42.059 0.085 0.000 0.896 112 L HN 0.090 nan 8.230 nan 0.000 0.432 113 P HA -0.087 nan 4.420 nan 0.000 0.217 113 P C 1.766 179.104 177.300 0.064 0.000 1.150 113 P CA 1.601 64.738 63.100 0.063 0.000 0.832 113 P CB 0.021 31.750 31.700 0.048 0.000 0.787 114 S N -0.118 115.615 115.700 0.055 0.000 2.402 114 S HA -0.120 4.354 4.470 0.007 0.000 0.229 114 S C 2.087 176.706 174.600 0.033 0.000 1.021 114 S CA 1.246 59.471 58.200 0.042 0.000 0.974 114 S CB -1.166 62.055 63.200 0.035 0.000 0.800 114 S HN 0.136 nan 8.310 nan 0.000 0.484 115 A N 2.624 125.466 122.820 0.038 0.000 1.933 115 A HA -0.123 4.201 4.320 0.007 0.000 0.218 115 A C 2.109 179.775 177.584 0.135 0.000 1.175 115 A CA 1.173 53.242 52.037 0.054 0.000 0.628 115 A CB -0.348 18.692 19.000 0.066 0.000 0.814 115 A HN 0.402 nan 8.150 nan 0.000 0.444 116 K N 0.039 120.540 120.400 0.168 0.000 2.097 116 K HA -0.033 4.291 4.320 0.007 0.000 0.205 116 K C 2.233 178.999 176.600 0.276 0.000 1.050 116 K CA 1.223 57.653 56.287 0.238 0.000 0.938 116 K CB -0.597 31.999 32.500 0.160 0.000 0.718 116 K HN 0.422 nan 8.250 nan 0.000 0.442 117 A N 1.308 124.225 122.820 0.161 0.000 1.898 117 A HA -0.063 4.261 4.320 0.007 0.000 0.216 117 A C 1.472 179.172 177.584 0.193 0.000 1.181 117 A CA 1.271 53.394 52.037 0.144 0.000 0.620 117 A CB -0.046 19.003 19.000 0.082 0.000 0.819 117 A HN 0.277 nan 8.150 nan 0.000 0.442 118 S N -2.201 113.572 115.700 0.121 0.000 2.548 118 S HA 0.527 5.002 4.470 0.007 0.000 0.286 118 S C -2.188 172.282 174.600 -0.217 0.000 1.098 118 S CA -1.317 56.932 58.200 0.081 0.000 0.930 118 S CB 1.883 65.099 63.200 0.028 0.000 1.070 118 S HN 0.020 nan 8.310 nan 0.000 0.480 119 P HA -0.061 nan 4.420 nan 0.000 0.216 119 P C 0.515 177.690 177.300 -0.208 0.000 1.153 119 P CA 1.224 64.067 63.100 -0.429 0.000 0.848 119 P CB 0.016 31.770 31.700 0.091 0.000 0.787 120 D N 0.263 120.605 120.400 -0.098 0.000 2.144 120 D HA -0.090 4.555 4.640 0.007 0.000 0.199 120 D C 2.122 178.346 176.300 -0.127 0.000 0.984 120 D CA 1.438 55.389 54.000 -0.082 0.000 0.834 120 D CB -0.581 40.194 40.800 -0.042 0.000 0.955 120 D HN 0.138 nan 8.370 nan 0.000 0.465 121 A N 0.609 123.349 122.820 -0.133 0.000 1.898 121 A HA -0.155 4.169 4.320 0.007 0.000 0.216 121 A C 2.047 179.485 177.584 -0.242 0.000 1.181 121 A CA 0.792 52.732 52.037 -0.163 0.000 0.620 121 A CB -0.899 18.040 19.000 -0.101 0.000 0.819 121 A HN 0.208 nan 8.150 nan 0.000 0.442 122 F N 0.024 119.716 119.950 -0.429 0.000 2.134 122 F HA -0.125 4.405 4.527 0.005 0.000 0.299 122 F C 1.832 177.398 175.800 -0.391 0.000 1.097 122 F CA 1.639 59.361 58.000 -0.463 0.000 1.264 122 F CB -0.295 38.260 39.000 -0.741 0.000 1.001 122 F HN 0.192 nan 8.300 nan 0.000 0.479 123 L N 0.678 121.747 121.223 -0.256 0.000 2.083 123 L HA -0.181 4.163 4.340 0.007 0.000 0.209 123 L C 2.415 179.056 176.870 -0.382 0.000 1.083 123 L CA 1.962 56.640 54.840 -0.270 0.000 0.752 123 L CB -0.943 41.038 42.059 -0.131 0.000 0.899 123 L HN 0.301 nan 8.230 nan 0.000 0.433 124 E N -1.056 118.894 120.200 -0.416 0.000 2.106 124 E HA -0.176 4.178 4.350 0.007 0.000 0.192 124 E C 2.100 178.063 176.600 -1.061 0.000 0.984 124 E CA 1.377 57.456 56.400 -0.535 0.000 0.806 124 E CB 0.071 29.528 29.700 -0.405 0.000 0.750 124 E HN 0.384 nan 8.360 nan 0.000 0.458 125 V N 0.434 119.679 119.914 -1.115 0.000 2.515 125 V HA -0.289 3.835 4.120 0.007 0.000 0.250 125 V C 2.417 178.065 176.094 -0.742 0.000 1.058 125 V CA 1.349 62.907 62.300 -1.237 0.000 1.064 125 V CB -0.387 30.948 31.823 -0.812 0.000 0.675 125 V HN 0.507 nan 8.190 nan 0.000 0.461 126 C N 0.540 119.433 119.300 -0.678 0.000 2.425 126 C HA -0.144 4.320 4.460 0.007 0.000 0.277 126 C C 3.172 178.004 174.990 -0.262 0.000 1.280 126 C CA 1.719 60.459 59.018 -0.462 0.000 1.744 126 C CB -1.214 26.234 27.740 -0.487 0.000 1.989 126 C HN 0.787 nan 8.230 nan 0.000 0.491 127 T N -1.875 112.517 114.554 -0.269 0.000 2.867 127 T HA -0.166 4.188 4.350 0.007 0.000 0.268 127 T C 1.503 176.277 174.700 0.124 0.000 1.057 127 T CA 1.251 63.304 62.100 -0.079 0.000 1.136 127 T CB -0.367 68.469 68.868 -0.053 0.000 0.874 127 T HN 0.580 nan 8.240 nan 0.000 0.466 128 W N 1.237 122.485 121.300 -0.087 0.000 2.363 128 W HA 0.129 4.792 4.660 0.004 0.000 0.296 128 W C 2.489 178.973 176.519 -0.059 0.000 1.212 128 W CA -0.621 56.685 57.345 -0.065 0.000 1.260 128 W CB -1.445 27.977 29.460 -0.064 0.000 1.131 128 W HN 0.165 nan 8.180 nan 0.000 0.530 129 V N 0.744 120.740 119.914 0.136 0.000 2.407 129 V HA -0.269 3.856 4.120 0.007 0.000 0.248 129 V C 1.958 178.077 176.094 0.041 0.000 1.055 129 V CA 2.225 64.559 62.300 0.057 0.000 1.049 129 V CB -0.788 31.023 31.823 -0.020 0.000 0.662 129 V HN -0.027 nan 8.190 nan 0.000 0.455 130 D N -0.454 119.964 120.400 0.029 0.000 2.144 130 D HA -0.168 4.476 4.640 0.007 0.000 0.199 130 D C 2.338 178.658 176.300 0.033 0.000 0.984 130 D CA 1.137 55.148 54.000 0.019 0.000 0.834 130 D CB -0.180 40.624 40.800 0.006 0.000 0.955 130 D HN 0.498 nan 8.370 nan 0.000 0.465 131 Q N -0.112 119.724 119.800 0.059 0.000 2.084 131 Q HA -0.073 4.271 4.340 0.007 0.000 0.202 131 Q C 2.418 178.435 176.000 0.028 0.000 0.978 131 Q CA 0.737 56.566 55.803 0.042 0.000 0.844 131 Q CB 0.017 28.784 28.738 0.048 0.000 0.898 131 Q HN 0.351 nan 8.270 nan 0.000 0.426 132 I N 0.384 120.978 120.570 0.040 0.000 2.179 132 I HA -0.283 3.891 4.170 0.007 0.000 0.242 132 I C 2.396 178.528 176.117 0.026 0.000 1.088 132 I CA 1.006 62.326 61.300 0.033 0.000 1.357 132 I CB -0.421 37.608 38.000 0.048 0.000 1.051 132 I HN 0.167 nan 8.210 nan 0.000 0.409 133 A N 0.735 123.570 122.820 0.024 0.000 1.933 133 A HA -0.142 4.182 4.320 0.007 0.000 0.218 133 A C 2.538 180.128 177.584 0.010 0.000 1.175 133 A CA 1.785 53.832 52.037 0.016 0.000 0.628 133 A CB -0.762 18.246 19.000 0.013 0.000 0.814 133 A HN 0.440 nan 8.150 nan 0.000 0.444 134 A N -0.255 122.571 122.820 0.010 0.000 1.933 134 A HA -0.028 4.296 4.320 0.007 0.000 0.218 134 A C 2.146 179.731 177.584 0.002 0.000 1.175 134 A CA 1.432 53.472 52.037 0.005 0.000 0.628 134 A CB -0.564 18.439 19.000 0.006 0.000 0.814 134 A HN 0.474 nan 8.150 nan 0.000 0.444 135 L N -0.268 120.957 121.223 0.003 0.000 2.083 135 L HA -0.131 4.214 4.340 0.007 0.000 0.209 135 L C 0.657 177.527 176.870 0.000 0.000 1.083 135 L CA 0.385 55.225 54.840 -0.000 0.000 0.752 135 L CB -0.653 41.405 42.059 -0.001 0.000 0.899 135 L HN 0.339 nan 8.230 nan 0.000 0.433 136 N N 0.196 118.899 118.700 0.005 0.000 2.354 136 N HA 0.004 4.748 4.740 0.007 0.000 0.246 136 N C -0.295 175.215 175.510 -0.001 0.000 1.285 136 N CA -0.040 53.012 53.050 0.004 0.000 0.925 136 N CB 0.235 38.728 38.487 0.010 0.000 1.174 136 N HN -0.052 nan 8.380 nan 0.000 0.478 137 D N -0.145 120.252 120.400 -0.005 0.000 2.619 137 D HA -0.005 4.639 4.640 0.007 0.000 0.224 137 D C -0.219 176.078 176.300 -0.005 0.000 1.133 137 D CA 0.215 54.211 54.000 -0.007 0.000 1.017 137 D CB -0.439 40.353 40.800 -0.012 0.000 1.077 137 D HN 0.165 nan 8.370 nan 0.000 0.503 138 S N 1.049 116.748 115.700 -0.002 0.000 2.481 138 S HA 0.119 4.594 4.470 0.007 0.000 0.276 138 S C 1.101 175.700 174.600 -0.002 0.000 1.247 138 S CA -0.121 58.079 58.200 -0.000 0.000 1.053 138 S CB 0.623 63.824 63.200 0.002 0.000 0.925 138 S HN 0.235 nan 8.310 nan 0.000 0.491 139 K N 1.974 122.372 120.400 -0.002 0.000 2.474 139 K HA 0.096 4.420 4.320 0.007 0.000 0.204 139 K C 0.855 177.454 176.600 -0.001 0.000 1.220 139 K CA 0.393 56.679 56.287 -0.002 0.000 0.966 139 K CB 0.673 33.170 32.500 -0.004 0.000 1.049 139 K HN 0.708 nan 8.250 nan 0.000 0.554 140 T N -1.357 113.197 114.554 0.000 0.000 3.288 140 T HA 0.244 4.599 4.350 0.007 0.000 0.293 140 T C 0.108 174.810 174.700 0.003 0.000 1.008 140 T CA -0.527 61.574 62.100 0.001 0.000 0.929 140 T CB 0.192 69.060 68.868 0.000 0.000 1.152 140 T HN -0.088 nan 8.240 nan 0.000 0.517 141 R N 0.857 121.359 120.500 0.004 0.000 2.401 141 R HA 0.576 4.920 4.340 0.007 0.000 0.299 141 R C 0.983 177.287 176.300 0.006 0.000 1.064 141 R CA 0.375 56.478 56.100 0.005 0.000 1.000 141 R CB 0.483 30.785 30.300 0.004 0.000 0.973 141 R HN 0.367 nan 8.270 nan 0.000 0.438 142 A N 3.197 126.023 122.820 0.010 0.000 1.944 142 A HA 0.129 4.454 4.320 0.007 0.000 0.207 142 A C 0.255 177.848 177.584 0.014 0.000 1.265 142 A CA 0.531 52.576 52.037 0.013 0.000 0.712 142 A CB 0.380 19.391 19.000 0.019 0.000 0.915 142 A HN 0.639 nan 8.150 nan 0.000 0.470 143 T N 0.980 115.544 114.554 0.015 0.000 2.767 143 T HA 0.584 4.938 4.350 0.007 0.000 0.284 143 T C -0.447 174.237 174.700 -0.027 0.000 0.973 143 T CA -0.102 62.003 62.100 0.008 0.000 0.996 143 T CB 1.524 70.415 68.868 0.038 0.000 0.927 143 T HN 0.198 nan 8.240 nan 0.000 0.456 144 T N 0.805 115.327 114.554 -0.053 0.000 2.864 144 T HA 0.342 4.696 4.350 0.007 0.000 0.289 144 T C 1.609 176.246 174.700 -0.105 0.000 1.082 144 T CA -0.584 61.479 62.100 -0.062 0.000 1.009 144 T CB 1.532 70.377 68.868 -0.037 0.000 1.234 144 T HN 0.576 nan 8.240 nan 0.000 0.526 145 S N 0.503 116.143 115.700 -0.100 0.000 2.399 145 S HA -0.084 4.391 4.470 0.007 0.000 0.231 145 S C 2.264 176.814 174.600 -0.084 0.000 1.022 145 S CA 0.986 59.114 58.200 -0.121 0.000 0.983 145 S CB -0.723 62.407 63.200 -0.117 0.000 0.803 145 S HN 0.762 nan 8.310 nan 0.000 0.480 146 A N 2.014 124.801 122.820 -0.055 0.000 1.902 146 A HA -0.044 4.280 4.320 0.007 0.000 0.217 146 A C 2.419 179.990 177.584 -0.022 0.000 1.181 146 A CA 2.040 54.059 52.037 -0.030 0.000 0.623 146 A CB -1.666 17.323 19.000 -0.018 0.000 0.818 146 A HN 0.558 nan 8.150 nan 0.000 0.443 147 T N -0.299 114.235 114.554 -0.033 0.000 2.788 147 T HA -0.105 4.250 4.350 0.007 0.000 0.268 147 T C 1.716 176.408 174.700 -0.014 0.000 1.044 147 T CA 1.474 63.569 62.100 -0.008 0.000 1.139 147 T CB -0.360 68.504 68.868 -0.008 0.000 0.867 147 T HN 0.151 nan 8.240 nan 0.000 0.454 148 V N 1.048 120.897 119.914 -0.109 0.000 2.913 148 V HA -0.024 4.101 4.120 0.007 0.000 0.260 148 V C 1.710 177.838 176.094 0.056 0.000 1.098 148 V CA 1.104 63.347 62.300 -0.095 0.000 1.121 148 V CB -0.659 31.073 31.823 -0.151 0.000 0.714 148 V HN 0.323 nan 8.190 nan 0.000 0.487 149 R N 0.384 120.902 120.500 0.031 0.000 4.779 149 R HA 0.262 4.606 4.340 0.007 0.000 0.217 149 R C 1.364 177.704 176.300 0.067 0.000 1.934 149 R CA 0.364 56.492 56.100 0.046 0.000 1.623 149 R CB -0.159 30.153 30.300 0.020 0.000 1.364 149 R HN 0.452 nan 8.270 nan 0.000 0.799 150 A N 0.090 122.977 122.820 0.111 0.000 2.275 150 A HA 0.134 4.458 4.320 0.007 0.000 0.212 150 A C 1.760 179.406 177.584 0.104 0.000 1.201 150 A CA 0.408 52.514 52.037 0.115 0.000 0.843 150 A CB 0.285 19.389 19.000 0.174 0.000 0.873 150 A HN 0.450 nan 8.150 nan 0.000 0.492 151 A N -0.231 122.657 122.820 0.113 0.000 2.258 151 A HA 0.333 4.657 4.320 0.007 0.000 0.206 151 A C 0.648 178.274 177.584 0.070 0.000 1.222 151 A CA 0.150 52.252 52.037 0.108 0.000 0.822 151 A CB -0.559 18.516 19.000 0.125 0.000 0.804 151 A HN 0.397 nan 8.150 nan 0.000 0.483 152 L N 2.004 123.261 121.223 0.056 0.000 2.352 152 L HA 0.344 4.688 4.340 0.007 0.000 0.272 152 L C -0.610 176.279 176.870 0.032 0.000 1.109 152 L CA -0.454 54.409 54.840 0.038 0.000 0.952 152 L CB -0.329 41.749 42.059 0.032 0.000 1.314 152 L HN 0.525 nan 8.230 nan 0.000 0.427 153 D N 0.000 120.417 120.400 0.029 0.000 6.856 153 D HA 0.000 4.644 4.640 0.007 0.000 0.175 153 D CA 0.000 54.011 54.000 0.019 0.000 0.868 153 D CB 0.000 40.810 40.800 0.017 0.000 0.688 153 D HN 0.000 nan 8.370 nan 0.000 0.683