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 3iu3_1_H DATA FIRST_RESID 1 DATA SEQUENCE QLQQSGTVLA RPGASVKMSc KASGYSFTRY WMHWIKQRPG QGLEWIGAIY DATA SEQUENCE PGNSDTSYNQ KFEGKAKLTA VTSASTAYME LSSLTHEDSA VYYcSRDYGY DATA SEQUENCE YFDFWGQGTT LTVSSASTKG PSVFPLAPSS KSTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVSWNSGA LTSGVHTFPA VLQSSGLYSL SSVVTVPSSS LGTQTYIcNV DATA SEQUENCE NHKPSNTKVD KRVEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.994 176.000 -0.010 0.000 1.003 1 Q CA 0.000 55.757 55.803 -0.077 0.000 1.022 1 Q CB 0.000 28.577 28.738 -0.268 0.000 1.108 2 L N 2.633 123.863 121.223 0.012 0.000 2.353 2 L HA 0.366 4.706 4.340 -0.000 0.000 0.270 2 L C -0.784 176.094 176.870 0.013 0.000 1.003 2 L CA 0.057 54.909 54.840 0.020 0.000 0.862 2 L CB 1.734 43.819 42.059 0.044 0.000 1.221 2 L HN -0.004 nan 8.230 nan 0.000 0.430 3 Q N 3.523 123.310 119.800 -0.022 0.000 2.372 3 Q HA 0.393 4.733 4.340 -0.000 0.000 0.259 3 Q C -0.800 175.186 176.000 -0.023 0.000 0.993 3 Q CA -0.272 55.521 55.803 -0.016 0.000 0.854 3 Q CB 2.071 30.791 28.738 -0.031 0.000 1.231 3 Q HN 0.550 nan 8.270 nan 0.000 0.462 4 Q N 0.729 120.533 119.800 0.007 0.000 2.227 4 Q HA 0.315 4.655 4.340 -0.000 0.000 0.245 4 Q C 0.261 176.277 176.000 0.025 0.000 0.926 4 Q CA -0.420 55.395 55.803 0.021 0.000 0.895 4 Q CB 1.351 30.118 28.738 0.049 0.000 1.230 4 Q HN 0.675 nan 8.270 nan 0.000 0.450 5 S N 0.418 116.139 115.700 0.036 0.000 2.580 5 S HA 0.281 4.751 4.470 -0.000 0.000 0.266 5 S C 0.576 175.197 174.600 0.035 0.000 1.354 5 S CA -0.414 57.805 58.200 0.031 0.000 1.008 5 S CB 0.565 63.789 63.200 0.040 0.000 0.898 5 S HN 0.697 nan 8.310 nan 0.000 0.555 6 G N 0.070 108.885 108.800 0.025 0.000 2.653 6 G HA2 0.411 4.371 3.960 -0.000 0.000 0.265 6 G HA3 0.411 4.371 3.960 -0.000 0.000 0.265 6 G C -0.303 174.612 174.900 0.025 0.000 1.237 6 G CA -0.734 44.378 45.100 0.020 0.000 0.946 6 G HN 0.816 nan 8.290 nan 0.000 0.522 7 T N 0.533 115.096 114.554 0.015 0.000 2.829 7 T HA 0.317 4.666 4.350 -0.000 0.000 0.293 7 T C 0.654 175.367 174.700 0.021 0.000 0.970 7 T CA -0.051 62.059 62.100 0.017 0.000 1.168 7 T CB 0.169 69.034 68.868 -0.005 0.000 0.911 7 T HN 0.612 nan 8.240 nan 0.000 0.535 8 V N 2.948 122.886 119.914 0.040 0.000 2.612 8 V HA 0.749 4.869 4.120 -0.000 0.000 0.301 8 V C -0.403 175.729 176.094 0.064 0.000 1.046 8 V CA -1.150 61.178 62.300 0.046 0.000 0.946 8 V CB 1.249 33.098 31.823 0.043 0.000 1.003 8 V HN 0.474 nan 8.190 nan 0.000 0.459 9 L N 2.839 124.107 121.223 0.075 0.000 2.342 9 L HA 1.008 5.348 4.340 -0.000 0.000 0.271 9 L C 0.156 177.101 176.870 0.124 0.000 1.008 9 L CA -0.167 54.748 54.840 0.124 0.000 0.818 9 L CB 1.691 43.833 42.059 0.139 0.000 1.296 9 L HN 1.238 nan 8.230 nan 0.000 0.427 10 A N 2.636 125.549 122.820 0.154 0.000 2.612 10 A HA 0.859 5.179 4.320 -0.000 0.000 0.293 10 A C -1.187 176.466 177.584 0.115 0.000 1.075 10 A CA -0.807 51.297 52.037 0.113 0.000 0.680 10 A CB 1.572 20.623 19.000 0.086 0.000 1.279 10 A HN 0.592 nan 8.150 nan 0.000 0.411 11 R N 0.627 121.173 120.500 0.077 0.000 2.668 11 R HA 0.560 4.900 4.340 -0.000 0.000 0.279 11 R C -2.762 173.568 176.300 0.049 0.000 0.976 11 R CA -1.916 54.217 56.100 0.056 0.000 0.978 11 R CB 0.791 31.112 30.300 0.036 0.000 1.133 11 R HN 0.376 nan 8.270 nan 0.000 0.484 12 P HA -0.032 nan 4.420 nan 0.000 0.261 12 P C 0.618 177.937 177.300 0.031 0.000 1.183 12 P CA 1.060 64.187 63.100 0.045 0.000 0.761 12 P CB 0.531 32.255 31.700 0.040 0.000 0.785 13 G N 1.671 110.489 108.800 0.030 0.000 2.232 13 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.226 13 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.226 13 G C 0.546 175.454 174.900 0.015 0.000 0.996 13 G CA 0.077 45.188 45.100 0.019 0.000 0.626 13 G HN 0.827 nan 8.290 nan 0.000 0.509 14 A N -0.150 122.682 122.820 0.020 0.000 2.260 14 A HA 0.835 5.155 4.320 -0.000 0.000 0.278 14 A C 0.667 178.256 177.584 0.009 0.000 1.269 14 A CA 1.014 53.060 52.037 0.015 0.000 0.824 14 A CB 0.518 19.531 19.000 0.023 0.000 1.238 14 A HN 1.177 nan 8.150 nan 0.000 0.507 15 S N -2.045 113.657 115.700 0.002 0.000 2.548 15 S HA 0.615 5.085 4.470 -0.000 0.000 0.286 15 S C -1.250 173.342 174.600 -0.014 0.000 1.098 15 S CA -0.423 57.770 58.200 -0.011 0.000 0.930 15 S CB 1.756 64.945 63.200 -0.019 0.000 1.070 15 S HN 0.679 nan 8.310 nan 0.000 0.480 16 V N 2.674 122.569 119.914 -0.032 0.000 2.686 16 V HA 0.513 4.632 4.120 -0.000 0.000 0.306 16 V C -0.612 175.443 176.094 -0.064 0.000 1.065 16 V CA -0.720 61.559 62.300 -0.036 0.000 0.894 16 V CB 2.081 33.886 31.823 -0.031 0.000 1.004 16 V HN 0.777 nan 8.190 nan 0.000 0.424 17 K N 6.522 126.900 120.400 -0.036 0.000 2.367 17 K HA 0.707 5.027 4.320 -0.000 0.000 0.263 17 K C -0.610 176.002 176.600 0.020 0.000 1.000 17 K CA -0.550 55.723 56.287 -0.023 0.000 0.891 17 K CB 1.192 33.693 32.500 0.002 0.000 1.117 17 K HN 0.822 nan 8.250 nan 0.000 0.443 18 M N 1.195 120.782 119.600 -0.023 0.000 2.578 18 M HA 0.498 4.978 4.480 -0.000 0.000 0.321 18 M C -0.497 175.845 176.300 0.071 0.000 1.182 18 M CA -0.670 54.647 55.300 0.027 0.000 0.965 18 M CB 1.905 34.509 32.600 0.006 0.000 1.694 18 M HN 0.450 nan 8.290 nan 0.000 0.461 19 S N 0.960 116.703 115.700 0.072 0.000 2.638 19 S HA 0.779 5.249 4.470 -0.000 0.000 0.302 19 S C -1.039 173.594 174.600 0.055 0.000 1.096 19 S CA -0.782 57.360 58.200 -0.096 0.000 0.953 19 S CB 1.982 64.940 63.200 -0.403 0.000 1.107 19 S HN 1.053 nan 8.310 nan 0.000 0.503 20 c N 2.862 121.440 118.600 -0.037 0.000 2.547 20 c HA 0.597 5.167 4.570 -0.000 0.000 0.327 20 c C -0.732 173.265 174.090 -0.155 0.000 1.076 20 c CA -0.620 55.670 56.329 -0.064 0.000 1.390 20 c CB 0.091 42.514 42.510 -0.145 0.000 1.918 20 c HN 0.916 nan 8.230 nan 0.000 0.438 21 K N 4.069 124.370 120.400 -0.165 0.000 2.262 21 K HA 0.609 4.929 4.320 -0.000 0.000 0.282 21 K C 0.188 176.667 176.600 -0.202 0.000 1.066 21 K CA 0.186 56.340 56.287 -0.222 0.000 0.901 21 K CB 1.386 33.783 32.500 -0.172 0.000 1.089 21 K HN 0.898 nan 8.250 nan 0.000 0.476 22 A N 2.673 125.304 122.820 -0.315 0.000 2.293 22 A HA 0.644 4.964 4.320 -0.000 0.000 0.302 22 A C -0.510 176.879 177.584 -0.325 0.000 1.119 22 A CA -0.353 51.530 52.037 -0.257 0.000 0.823 22 A CB 0.591 19.449 19.000 -0.237 0.000 1.097 22 A HN 0.796 nan 8.150 nan 0.000 0.491 23 S N -0.815 114.731 115.700 -0.258 0.000 2.565 23 S HA 0.630 5.100 4.470 -0.000 0.000 0.274 23 S C 0.192 174.710 174.600 -0.136 0.000 1.144 23 S CA 0.237 58.299 58.200 -0.230 0.000 0.849 23 S CB 0.908 64.018 63.200 -0.151 0.000 1.103 23 S HN 2.663 nan 8.310 nan 0.000 0.455 24 G N 0.301 109.030 108.800 -0.117 0.000 2.176 24 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.232 24 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.232 24 G C -0.293 174.651 174.900 0.074 0.000 0.986 24 G CA 0.872 45.957 45.100 -0.025 0.000 0.643 24 G HN 2.227 nan 8.290 nan 0.000 0.522 25 Y N -1.532 118.717 120.300 -0.085 0.000 2.689 25 Y HA 0.751 5.301 4.550 -0.000 0.000 0.333 25 Y C -0.066 175.871 175.900 0.061 0.000 1.208 25 Y CA -0.973 57.107 58.100 -0.034 0.000 1.055 25 Y CB 0.446 38.803 38.460 -0.170 0.000 1.304 25 Y HN 0.183 nan 8.280 nan 0.000 0.455 26 S N 2.459 118.324 115.700 0.275 0.000 2.429 26 S HA 0.069 4.538 4.470 -0.000 0.000 0.292 26 S C 0.355 175.093 174.600 0.229 0.000 1.183 26 S CA -0.450 57.867 58.200 0.195 0.000 1.088 26 S CB -0.359 62.976 63.200 0.225 0.000 1.018 26 S HN 0.631 nan 8.310 nan 0.000 0.511 27 F N 4.342 124.176 119.950 -0.193 0.000 2.216 27 F HA -0.137 4.390 4.527 -0.000 0.000 0.300 27 F C 2.515 178.262 175.800 -0.089 0.000 1.085 27 F CA 1.824 59.694 58.000 -0.216 0.000 1.326 27 F CB -0.688 38.144 39.000 -0.281 0.000 1.027 27 F HN 0.634 nan 8.300 nan 0.000 0.497 28 T N -2.463 111.969 114.554 -0.204 0.000 3.055 28 T HA -0.011 4.339 4.350 -0.000 0.000 0.265 28 T C 1.933 176.290 174.700 -0.570 0.000 1.111 28 T CA 0.330 62.163 62.100 -0.444 0.000 1.118 28 T CB -0.251 68.475 68.868 -0.237 0.000 0.909 28 T HN 0.117 nan 8.240 nan 0.000 0.501 29 R N 0.003 120.366 120.500 -0.228 0.000 2.240 29 R HA 0.263 4.602 4.340 -0.000 0.000 0.203 29 R C -0.272 175.885 176.300 -0.239 0.000 1.011 29 R CA 0.285 56.266 56.100 -0.199 0.000 1.007 29 R CB -0.265 29.950 30.300 -0.142 0.000 0.911 29 R HN 0.512 nan 8.270 nan 0.000 0.468 30 Y N -1.522 118.691 120.300 -0.145 0.000 2.487 30 Y HA 0.259 4.809 4.550 -0.000 0.000 0.337 30 Y C 0.066 175.908 175.900 -0.097 0.000 1.076 30 Y CA -1.363 56.753 58.100 0.028 0.000 1.115 30 Y CB 0.902 39.420 38.460 0.097 0.000 1.235 30 Y HN -0.152 nan 8.280 nan 0.000 0.468 31 W N 2.606 124.053 121.300 0.245 0.000 2.237 31 W HA 0.478 5.138 4.660 -0.000 0.000 0.335 31 W C -0.311 176.213 176.519 0.009 0.000 1.230 31 W CA -0.422 56.999 57.345 0.126 0.000 1.253 31 W CB 0.810 30.347 29.460 0.129 0.000 1.129 31 W HN 0.240 nan 8.180 nan 0.000 0.590 32 M N 2.998 122.682 119.600 0.139 0.000 2.067 32 M HA 0.299 4.779 4.480 -0.000 0.000 0.286 32 M C -1.478 174.768 176.300 -0.090 0.000 0.922 32 M CA -0.389 54.905 55.300 -0.011 0.000 0.937 32 M CB 0.505 33.100 32.600 -0.007 0.000 1.550 32 M HN 0.398 nan 8.290 nan 0.000 0.433 33 H N 2.421 121.358 119.070 -0.222 0.000 2.482 33 H HA 0.597 5.153 4.556 -0.000 0.000 0.344 33 H C -1.572 173.574 175.328 -0.303 0.000 1.151 33 H CA 0.619 56.571 56.048 -0.160 0.000 1.300 33 H CB 0.952 30.486 29.762 -0.379 0.000 1.494 33 H HN 0.677 nan 8.280 nan 0.000 0.542 34 W N 2.162 123.444 121.300 -0.030 0.000 2.656 34 W HA 0.517 5.177 4.660 -0.000 0.000 0.327 34 W C -1.172 175.359 176.519 0.019 0.000 1.041 34 W CA -0.410 56.926 57.345 -0.015 0.000 1.229 34 W CB 0.939 30.356 29.460 -0.071 0.000 1.397 34 W HN 0.282 nan 8.180 nan 0.000 0.479 35 I N 2.938 123.723 120.570 0.358 0.000 2.498 35 I HA 0.306 4.476 4.170 -0.000 0.000 0.290 35 I C -0.234 176.069 176.117 0.310 0.000 1.032 35 I CA -1.136 60.381 61.300 0.362 0.000 1.073 35 I CB 1.879 40.185 38.000 0.510 0.000 1.251 35 I HN 0.201 nan 8.210 nan 0.000 0.426 36 K N 5.233 125.718 120.400 0.143 0.000 2.159 36 K HA 0.539 4.859 4.320 -0.000 0.000 0.266 36 K C -0.963 175.650 176.600 0.021 0.000 0.975 36 K CA -0.553 55.679 56.287 -0.090 0.000 0.865 36 K CB 1.193 33.609 32.500 -0.140 0.000 1.087 36 K HN 0.699 nan 8.250 nan 0.000 0.446 37 Q N 4.745 124.506 119.800 -0.066 0.000 2.414 37 Q HA 0.209 4.549 4.340 -0.000 0.000 0.256 37 Q C -1.198 174.790 176.000 -0.019 0.000 0.974 37 Q CA -0.666 55.163 55.803 0.043 0.000 0.723 37 Q CB 1.127 29.970 28.738 0.176 0.000 1.281 37 Q HN 0.547 nan 8.270 nan 0.000 0.470 38 R N 3.521 124.029 120.500 0.013 0.000 2.438 38 R HA 0.260 4.600 4.340 -0.000 0.000 0.287 38 R C -2.311 174.023 176.300 0.057 0.000 1.077 38 R CA -1.657 54.461 56.100 0.029 0.000 1.034 38 R CB 0.458 30.791 30.300 0.056 0.000 0.993 38 R HN 0.457 nan 8.270 nan 0.000 0.459 39 P HA -0.130 nan 4.420 nan 0.000 0.253 39 P C 0.660 178.008 177.300 0.080 0.000 1.159 39 P CA 1.322 64.469 63.100 0.079 0.000 0.779 39 P CB 0.253 32.014 31.700 0.102 0.000 0.745 40 G N 2.546 111.389 108.800 0.072 0.000 2.383 40 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.229 40 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.229 40 G C 0.425 175.363 174.900 0.063 0.000 1.089 40 G CA -0.078 45.062 45.100 0.067 0.000 0.640 40 G HN 0.521 nan 8.290 nan 0.000 0.510 41 Q N 0.578 120.418 119.800 0.068 0.000 2.370 41 Q HA 0.568 4.908 4.340 -0.000 0.000 0.186 41 Q C 1.329 177.372 176.000 0.072 0.000 1.093 41 Q CA 0.525 56.369 55.803 0.069 0.000 1.142 41 Q CB 0.210 28.993 28.738 0.076 0.000 1.175 41 Q HN 0.634 nan 8.270 nan 0.000 0.625 42 G N -0.797 108.050 108.800 0.079 0.000 2.574 42 G HA2 0.520 4.480 3.960 -0.000 0.000 0.248 42 G HA3 0.520 4.480 3.960 -0.000 0.000 0.248 42 G C -1.060 173.908 174.900 0.113 0.000 1.422 42 G CA -0.743 44.408 45.100 0.085 0.000 1.051 42 G HN 0.376 nan 8.290 nan 0.000 0.560 43 L N 0.469 121.771 121.223 0.133 0.000 2.296 43 L HA 0.420 4.760 4.340 -0.000 0.000 0.286 43 L C -0.342 176.660 176.870 0.220 0.000 1.023 43 L CA -0.335 54.617 54.840 0.187 0.000 0.812 43 L CB 1.595 43.779 42.059 0.208 0.000 1.223 43 L HN 0.476 nan 8.230 nan 0.000 0.421 44 E N 2.038 122.381 120.200 0.238 0.000 2.179 44 E HA 0.174 4.524 4.350 -0.000 0.000 0.275 44 E C -1.393 175.398 176.600 0.318 0.000 0.945 44 E CA -0.762 55.810 56.400 0.286 0.000 0.792 44 E CB 2.115 31.997 29.700 0.304 0.000 1.125 44 E HN 0.405 nan 8.360 nan 0.000 0.397 45 W N 4.300 125.711 121.300 0.185 0.000 2.266 45 W HA 0.232 4.892 4.660 -0.000 0.000 0.317 45 W C -0.147 176.431 176.519 0.099 0.000 1.310 45 W CA -0.071 57.386 57.345 0.187 0.000 1.207 45 W CB 0.390 29.982 29.460 0.221 0.000 1.199 45 W HN 0.622 nan 8.180 nan 0.000 0.544 46 I N 4.241 124.480 120.570 -0.552 0.000 2.685 46 I HA 0.405 4.575 4.170 -0.000 0.000 0.251 46 I C 1.429 176.934 176.117 -1.019 0.000 1.102 46 I CA 0.915 61.780 61.300 -0.725 0.000 1.442 46 I CB -0.421 37.258 38.000 -0.535 0.000 1.194 46 I HN 0.578 nan 8.210 nan 0.000 0.448 47 G N -0.113 107.859 108.800 -1.381 0.000 2.321 47 G HA2 0.666 4.626 3.960 -0.000 0.000 0.296 47 G HA3 0.666 4.626 3.960 -0.000 0.000 0.296 47 G C -2.130 172.471 174.900 -0.498 0.000 1.287 47 G CA 0.058 44.397 45.100 -1.268 0.000 0.846 47 G HN 0.328 nan 8.290 nan 0.000 0.508 48 A N -0.890 121.793 122.820 -0.228 0.000 2.572 48 A HA 0.856 5.176 4.320 -0.000 0.000 0.295 48 A C -1.514 176.159 177.584 0.148 0.000 1.072 48 A CA -0.427 51.605 52.037 -0.009 0.000 0.691 48 A CB 1.735 20.667 19.000 -0.114 0.000 1.291 48 A HN 1.791 nan 8.150 nan 0.000 0.404 49 I N 0.578 121.268 120.570 0.201 0.000 2.569 49 I HA 0.545 4.715 4.170 -0.000 0.000 0.290 49 I C -1.946 174.051 176.117 -0.200 0.000 1.088 49 I CA -0.764 60.573 61.300 0.062 0.000 1.047 49 I CB 1.769 39.793 38.000 0.040 0.000 1.237 49 I HN 0.752 nan 8.210 nan 0.000 0.421 50 Y N 9.497 129.347 120.300 -0.749 0.000 2.417 50 Y HA 0.522 5.072 4.550 -0.000 0.000 0.336 50 Y C -2.173 173.382 175.900 -0.576 0.000 0.961 50 Y CA -2.145 55.316 58.100 -1.065 0.000 1.215 50 Y CB 1.299 38.663 38.460 -1.827 0.000 1.120 50 Y HN 0.433 nan 8.280 nan 0.000 0.499 51 P HA 0.002 nan 4.420 nan 0.000 0.233 51 P C 1.429 178.460 177.300 -0.449 0.000 1.167 51 P CA 1.257 64.023 63.100 -0.557 0.000 0.770 51 P CB 0.409 31.600 31.700 -0.848 0.000 0.837 52 G N 0.739 109.132 108.800 -0.679 0.000 2.433 52 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.216 52 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.216 52 G C 0.308 175.178 174.900 -0.049 0.000 1.186 52 G CA 0.465 45.384 45.100 -0.303 0.000 0.779 52 G HN 0.455 nan 8.290 nan 0.000 0.543 53 N N -1.723 117.016 118.700 0.065 0.000 2.504 53 N HA 0.363 5.103 4.740 -0.000 0.000 0.280 53 N C -0.275 175.251 175.510 0.027 0.000 1.052 53 N CA -0.358 52.719 53.050 0.046 0.000 0.887 53 N CB 1.910 40.433 38.487 0.060 0.000 1.323 53 N HN -0.098 nan 8.380 nan 0.000 0.509 54 S N 1.278 116.976 115.700 -0.004 0.000 3.338 54 S HA -0.174 4.296 4.470 -0.000 0.000 0.211 54 S C -0.220 174.393 174.600 0.022 0.000 0.810 54 S CA 0.027 58.224 58.200 -0.006 0.000 1.535 54 S CB -1.263 61.946 63.200 0.015 0.000 1.460 54 S HN 0.584 nan 8.310 nan 0.000 0.567 55 D N 2.262 122.666 120.400 0.006 0.000 2.313 55 D HA 0.310 4.949 4.640 -0.000 0.000 0.239 55 D C 0.143 176.531 176.300 0.146 0.000 1.142 55 D CA 0.015 54.060 54.000 0.074 0.000 0.847 55 D CB 1.163 42.003 40.800 0.067 0.000 1.082 55 D HN 0.508 nan 8.370 nan 0.000 0.480 56 T N 0.082 114.744 114.554 0.180 0.000 2.856 56 T HA 0.639 4.988 4.350 -0.000 0.000 0.283 56 T C -0.251 174.533 174.700 0.140 0.000 1.008 56 T CA -0.902 61.272 62.100 0.124 0.000 0.997 56 T CB 1.657 70.541 68.868 0.027 0.000 0.992 56 T HN 0.095 nan 8.240 nan 0.000 0.454 57 S N 1.359 117.072 115.700 0.022 0.000 2.521 57 S HA 0.712 5.181 4.470 -0.000 0.000 0.295 57 S C -1.791 172.720 174.600 -0.149 0.000 1.098 57 S CA -0.690 57.574 58.200 0.107 0.000 0.999 57 S CB 0.604 63.947 63.200 0.238 0.000 1.034 57 S HN 0.663 nan 8.310 nan 0.000 0.483 58 Y N 2.122 122.495 120.300 0.123 0.000 2.524 58 Y HA 0.457 5.007 4.550 -0.000 0.000 0.344 58 Y C 0.502 176.465 175.900 0.104 0.000 1.012 58 Y CA -1.006 57.081 58.100 -0.022 0.000 1.068 58 Y CB 1.133 39.608 38.460 0.025 0.000 1.249 58 Y HN 0.610 nan 8.280 nan 0.000 0.468 59 N N 1.761 120.563 118.700 0.170 0.000 2.513 59 N HA -0.044 4.696 4.740 -0.000 0.000 0.268 59 N C 0.946 176.665 175.510 0.349 0.000 1.180 59 N CA 0.255 53.544 53.050 0.397 0.000 0.948 59 N CB 1.425 40.182 38.487 0.450 0.000 1.083 59 N HN 0.825 nan 8.380 nan 0.000 0.455 60 Q N 3.653 123.625 119.800 0.286 0.000 2.156 60 Q HA -0.217 4.123 4.340 -0.000 0.000 0.211 60 Q C 0.881 176.945 176.000 0.107 0.000 0.995 60 Q CA 2.117 58.024 55.803 0.174 0.000 0.877 60 Q CB 0.066 28.889 28.738 0.142 0.000 0.920 60 Q HN 0.640 nan 8.270 nan 0.000 0.416 61 K N -1.524 118.935 120.400 0.098 0.000 2.439 61 K HA -0.037 4.283 4.320 -0.000 0.000 0.197 61 K C 0.541 176.922 176.600 -0.365 0.000 1.041 61 K CA 0.615 56.815 56.287 -0.145 0.000 0.970 61 K CB 0.184 32.542 32.500 -0.238 0.000 0.773 61 K HN 0.238 nan 8.250 nan 0.000 0.479 62 F N -0.066 119.922 119.950 0.062 0.000 2.746 62 F HA 0.176 4.703 4.527 -0.000 0.000 0.320 62 F C 1.399 177.186 175.800 -0.022 0.000 1.097 62 F CA -0.346 57.679 58.000 0.042 0.000 1.195 62 F CB 0.541 39.585 39.000 0.073 0.000 1.056 62 F HN -0.060 nan 8.300 nan 0.000 0.562 63 E N 0.619 120.854 120.200 0.058 0.000 2.085 63 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 63 E C 2.492 178.992 176.600 -0.166 0.000 0.994 63 E CA 1.345 57.657 56.400 -0.147 0.000 0.801 63 E CB -0.349 29.291 29.700 -0.100 0.000 0.743 63 E HN 0.473 nan 8.360 nan 0.000 0.453 64 G N 0.468 109.217 108.800 -0.085 0.000 2.448 64 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 64 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 64 G C 1.643 176.513 174.900 -0.049 0.000 1.135 64 G CA 0.553 45.609 45.100 -0.074 0.000 0.784 64 G HN 0.021 nan 8.290 nan 0.000 0.543 65 K N 0.102 120.499 120.400 -0.004 0.000 2.168 65 K HA 0.444 4.764 4.320 -0.000 0.000 0.201 65 K C 0.938 177.567 176.600 0.049 0.000 1.049 65 K CA 0.684 57.000 56.287 0.048 0.000 0.974 65 K CB 0.174 32.750 32.500 0.127 0.000 0.792 65 K HN 0.218 nan 8.250 nan 0.000 0.463 66 A N 0.526 123.389 122.820 0.071 0.000 2.350 66 A HA 0.610 4.930 4.320 -0.000 0.000 0.324 66 A C -1.221 176.380 177.584 0.027 0.000 1.118 66 A CA -0.531 51.530 52.037 0.041 0.000 0.783 66 A CB 0.995 20.044 19.000 0.082 0.000 1.236 66 A HN 0.100 nan 8.150 nan 0.000 0.457 67 K N 2.004 122.406 120.400 0.003 0.000 2.463 67 K HA 0.595 4.915 4.320 -0.000 0.000 0.255 67 K C -1.877 174.736 176.600 0.021 0.000 0.942 67 K CA -0.492 55.830 56.287 0.058 0.000 0.814 67 K CB 1.073 33.564 32.500 -0.015 0.000 1.122 67 K HN 0.521 nan 8.250 nan 0.000 0.425 68 L N 3.928 125.217 121.223 0.110 0.000 2.265 68 L HA 0.417 4.757 4.340 -0.000 0.000 0.289 68 L C 0.027 176.924 176.870 0.044 0.000 1.033 68 L CA -0.036 54.780 54.840 -0.041 0.000 0.814 68 L CB 1.427 43.407 42.059 -0.132 0.000 1.203 68 L HN 0.777 nan 8.230 nan 0.000 0.423 69 T N 0.370 114.963 114.554 0.064 0.000 2.940 69 T HA 0.987 5.337 4.350 -0.000 0.000 0.288 69 T C -0.525 174.311 174.700 0.226 0.000 1.045 69 T CA -0.838 61.326 62.100 0.106 0.000 1.018 69 T CB 2.260 71.153 68.868 0.041 0.000 1.151 69 T HN 0.663 nan 8.240 nan 0.000 0.529 70 A N 0.564 123.515 122.820 0.218 0.000 2.517 70 A HA 0.654 4.974 4.320 -0.000 0.000 0.297 70 A C -1.217 176.528 177.584 0.268 0.000 1.050 70 A CA -0.774 51.462 52.037 0.332 0.000 0.694 70 A CB 1.704 20.871 19.000 0.279 0.000 1.277 70 A HN 0.847 nan 8.150 nan 0.000 0.400 71 V N 2.970 123.081 119.914 0.327 0.000 2.328 71 V HA 0.312 4.432 4.120 -0.000 0.000 0.278 71 V C 1.575 177.778 176.094 0.182 0.000 1.021 71 V CA 0.509 62.926 62.300 0.196 0.000 0.838 71 V CB 0.860 32.781 31.823 0.162 0.000 0.999 71 V HN 1.209 nan 8.190 nan 0.000 0.447 72 T N 0.625 115.288 114.554 0.181 0.000 2.904 72 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 72 T C 1.968 176.706 174.700 0.064 0.000 1.059 72 T CA 1.406 63.633 62.100 0.212 0.000 1.137 72 T CB -0.118 68.838 68.868 0.146 0.000 0.879 72 T HN 0.702 nan 8.240 nan 0.000 0.467 73 S N 1.734 117.450 115.700 0.027 0.000 2.423 73 S HA 0.259 4.729 4.470 -0.000 0.000 0.231 73 S C 2.187 176.757 174.600 -0.050 0.000 1.014 73 S CA 0.516 58.710 58.200 -0.010 0.000 0.965 73 S CB -0.613 62.585 63.200 -0.003 0.000 0.785 73 S HN 0.738 nan 8.310 nan 0.000 0.495 74 A N 0.316 123.097 122.820 -0.066 0.000 2.308 74 A HA 0.598 4.918 4.320 -0.000 0.000 0.217 74 A C 1.176 178.602 177.584 -0.263 0.000 1.216 74 A CA 0.401 52.372 52.037 -0.110 0.000 0.864 74 A CB -0.397 18.582 19.000 -0.034 0.000 0.902 74 A HN 0.679 nan 8.150 nan 0.000 0.499 75 S N -0.016 115.436 115.700 -0.414 0.000 3.641 75 S HA -0.132 4.338 4.470 -0.000 0.000 0.346 75 S C 0.166 173.976 174.600 -1.317 0.000 1.074 75 S CA 1.076 58.671 58.200 -1.008 0.000 1.026 75 S CB -1.981 60.812 63.200 -0.678 0.000 0.908 75 S HN 0.761 nan 8.310 nan 0.000 0.479 76 T N 1.305 115.377 114.554 -0.805 0.000 2.841 76 T HA 0.732 5.082 4.350 -0.000 0.000 0.283 76 T C -0.050 174.552 174.700 -0.163 0.000 1.000 76 T CA 0.013 61.821 62.100 -0.487 0.000 0.977 76 T CB 1.946 70.612 68.868 -0.335 0.000 0.979 76 T HN 0.502 nan 8.240 nan 0.000 0.446 77 A N 2.740 125.524 122.820 -0.060 0.000 2.317 77 A HA 0.811 5.131 4.320 -0.000 0.000 0.327 77 A C -1.437 176.193 177.584 0.076 0.000 1.178 77 A CA -0.630 51.564 52.037 0.261 0.000 0.817 77 A CB 0.505 19.789 19.000 0.474 0.000 1.189 77 A HN 0.791 nan 8.150 nan 0.000 0.489 78 Y N 0.641 121.077 120.300 0.227 0.000 2.549 78 Y HA 0.733 5.283 4.550 -0.000 0.000 0.339 78 Y C 0.200 175.926 175.900 -0.290 0.000 1.053 78 Y CA -0.941 57.174 58.100 0.025 0.000 1.105 78 Y CB 2.158 40.610 38.460 -0.013 0.000 1.258 78 Y HN 0.573 nan 8.280 nan 0.000 0.478 79 M N 2.077 121.467 119.600 -0.350 0.000 2.182 79 M HA 0.263 4.743 4.480 -0.000 0.000 0.266 79 M C -1.774 174.313 176.300 -0.354 0.000 0.989 79 M CA -0.245 54.680 55.300 -0.625 0.000 1.003 79 M CB 1.647 33.386 32.600 -1.435 0.000 1.812 79 M HN 0.802 nan 8.290 nan 0.000 0.472 80 E N 3.051 123.120 120.200 -0.217 0.000 2.227 80 E HA 0.456 4.806 4.350 -0.000 0.000 0.282 80 E C -1.354 175.156 176.600 -0.150 0.000 1.015 80 E CA -0.692 55.619 56.400 -0.148 0.000 0.823 80 E CB 1.969 31.615 29.700 -0.090 0.000 1.081 80 E HN 0.389 nan 8.360 nan 0.000 0.396 81 L N 2.449 123.590 121.223 -0.137 0.000 2.313 81 L HA 0.291 4.631 4.340 -0.000 0.000 0.283 81 L C -0.467 176.375 176.870 -0.047 0.000 1.013 81 L CA -0.178 54.604 54.840 -0.096 0.000 0.816 81 L CB 1.726 43.702 42.059 -0.139 0.000 1.236 81 L HN 0.397 nan 8.230 nan 0.000 0.419 82 S N 0.590 116.277 115.700 -0.022 0.000 2.638 82 S HA 0.506 4.976 4.470 -0.000 0.000 0.298 82 S C -0.083 174.516 174.600 -0.001 0.000 1.111 82 S CA -0.429 57.761 58.200 -0.016 0.000 1.027 82 S CB 1.482 64.667 63.200 -0.024 0.000 1.064 82 S HN 0.757 nan 8.310 nan 0.000 0.525 83 S N 0.457 116.156 115.700 -0.001 0.000 3.231 83 S HA -0.196 4.274 4.470 -0.000 0.000 0.334 83 S C -0.111 174.499 174.600 0.017 0.000 0.910 83 S CA 0.107 58.311 58.200 0.005 0.000 1.342 83 S CB -1.938 61.261 63.200 -0.001 0.000 0.950 83 S HN 0.562 nan 8.310 nan 0.000 0.526 84 L N 1.677 122.915 121.223 0.027 0.000 2.416 84 L HA 0.479 4.818 4.340 -0.000 0.000 0.272 84 L C 1.071 177.972 176.870 0.051 0.000 1.161 84 L CA 0.220 55.087 54.840 0.045 0.000 0.845 84 L CB 1.017 43.109 42.059 0.054 0.000 1.119 84 L HN 0.679 nan 8.230 nan 0.000 0.464 85 T N 0.032 114.616 114.554 0.051 0.000 2.938 85 T HA 0.176 4.525 4.350 -0.000 0.000 0.285 85 T C 1.184 175.926 174.700 0.070 0.000 1.028 85 T CA -0.471 61.663 62.100 0.055 0.000 1.005 85 T CB 0.899 69.774 68.868 0.013 0.000 1.157 85 T HN 0.793 nan 8.240 nan 0.000 0.550 86 H N 0.702 119.811 119.070 0.064 0.000 2.489 86 H HA 0.087 4.642 4.556 -0.000 0.000 0.293 86 H C 1.091 176.478 175.328 0.098 0.000 1.066 86 H CA 1.515 57.610 56.048 0.078 0.000 1.305 86 H CB 0.088 29.881 29.762 0.052 0.000 1.386 86 H HN 0.713 nan 8.280 nan 0.000 0.551 87 E N 0.442 120.290 120.200 -0.587 0.000 2.511 87 E HA -0.062 4.288 4.350 -0.000 0.000 0.196 87 E C 0.846 177.421 176.600 -0.041 0.000 1.066 87 E CA 0.188 56.359 56.400 -0.381 0.000 0.871 87 E CB 0.212 29.701 29.700 -0.352 0.000 0.863 87 E HN 0.580 nan 8.360 nan 0.000 0.520 88 D N 0.479 120.909 120.400 0.050 0.000 2.327 88 D HA 0.001 4.641 4.640 -0.000 0.000 0.205 88 D C 0.161 176.612 176.300 0.253 0.000 0.989 88 D CA 0.268 54.389 54.000 0.201 0.000 0.873 88 D CB 0.295 41.211 40.800 0.193 0.000 0.955 88 D HN -0.094 nan 8.370 nan 0.000 0.515 89 S N 1.149 116.961 115.700 0.187 0.000 2.752 89 S HA 0.330 4.800 4.470 -0.000 0.000 0.329 89 S C 0.290 174.978 174.600 0.146 0.000 1.204 89 S CA -0.200 58.121 58.200 0.202 0.000 1.252 89 S CB 0.351 63.682 63.200 0.219 0.000 1.053 89 S HN 0.316 nan 8.310 nan 0.000 0.533 90 A N 3.459 126.354 122.820 0.125 0.000 2.536 90 A HA 0.732 5.052 4.320 -0.000 0.000 0.293 90 A C -1.112 176.408 177.584 -0.106 0.000 1.119 90 A CA -0.751 51.247 52.037 -0.066 0.000 0.654 90 A CB 0.840 19.661 19.000 -0.298 0.000 1.291 90 A HN 0.458 nan 8.150 nan 0.000 0.439 91 V N 0.583 120.362 119.914 -0.224 0.000 2.427 91 V HA 0.494 4.613 4.120 -0.000 0.000 0.286 91 V C -1.296 174.539 176.094 -0.431 0.000 1.034 91 V CA -0.126 62.032 62.300 -0.237 0.000 0.893 91 V CB 0.816 32.492 31.823 -0.244 0.000 0.982 91 V HN 0.659 nan 8.190 nan 0.000 0.452 92 Y N 3.645 123.852 120.300 -0.154 0.000 2.341 92 Y HA 0.611 5.161 4.550 -0.000 0.000 0.338 92 Y C -0.600 175.249 175.900 -0.085 0.000 0.965 92 Y CA -0.609 57.491 58.100 -0.001 0.000 1.108 92 Y CB 1.574 40.133 38.460 0.165 0.000 1.180 92 Y HN 0.523 nan 8.280 nan 0.000 0.458 93 Y N 2.208 122.701 120.300 0.321 0.000 2.352 93 Y HA 0.470 5.020 4.550 -0.000 0.000 0.339 93 Y C 0.226 176.081 175.900 -0.076 0.000 0.992 93 Y CA -1.522 56.699 58.100 0.201 0.000 1.100 93 Y CB 1.164 39.861 38.460 0.396 0.000 1.192 93 Y HN 0.734 nan 8.280 nan 0.000 0.458 94 c N 0.816 119.254 118.600 -0.271 0.000 2.405 94 c HA 0.890 5.460 4.570 -0.000 0.000 0.365 94 c C 0.229 174.042 174.090 -0.462 0.000 1.233 94 c CA -0.692 55.145 56.329 -0.819 0.000 2.230 94 c CB 0.749 42.490 42.510 -1.282 0.000 2.443 94 c HN 0.814 nan 8.230 nan 0.000 0.556 95 S N 1.390 116.728 115.700 -0.602 0.000 2.546 95 S HA 0.524 4.994 4.470 -0.000 0.000 0.272 95 S C -0.841 173.450 174.600 -0.516 0.000 1.140 95 S CA -0.574 57.202 58.200 -0.708 0.000 0.920 95 S CB 1.082 63.402 63.200 -1.466 0.000 1.083 95 S HN 1.017 nan 8.310 nan 0.000 0.476 96 R N 2.130 122.440 120.500 -0.317 0.000 2.441 96 R HA 0.298 4.638 4.340 -0.000 0.000 0.284 96 R C -1.084 175.190 176.300 -0.044 0.000 1.070 96 R CA -0.344 55.668 56.100 -0.147 0.000 1.047 96 R CB 0.591 30.759 30.300 -0.219 0.000 1.016 96 R HN 0.587 nan 8.270 nan 0.000 0.477 97 D N 2.986 123.482 120.400 0.159 0.000 2.329 97 D HA 0.011 4.651 4.640 -0.000 0.000 0.232 97 D C -0.437 176.124 176.300 0.435 0.000 1.088 97 D CA -0.189 54.009 54.000 0.330 0.000 0.835 97 D CB 0.814 41.877 40.800 0.438 0.000 1.078 97 D HN 0.521 nan 8.370 nan 0.000 0.495 98 Y N 3.546 123.983 120.300 0.228 0.000 2.461 98 Y HA 0.270 4.820 4.550 -0.000 0.000 0.277 98 Y C 1.461 177.358 175.900 -0.004 0.000 1.182 98 Y CA 0.654 58.834 58.100 0.133 0.000 1.276 98 Y CB 0.155 38.627 38.460 0.020 0.000 1.087 98 Y HN 0.626 nan 8.280 nan 0.000 0.519 99 G N 0.220 108.996 108.800 -0.040 0.000 4.526 99 G HA2 -0.453 3.507 3.960 -0.000 0.000 0.217 99 G HA3 -0.453 3.507 3.960 -0.000 0.000 0.217 99 G C 1.244 175.967 174.900 -0.294 0.000 1.428 99 G CA 0.557 45.511 45.100 -0.244 0.000 0.928 99 G HN 0.427 nan 8.290 nan 0.000 0.639 100 Y N 1.106 121.165 120.300 -0.401 0.000 2.165 100 Y HA 0.219 4.769 4.550 -0.000 0.000 0.286 100 Y C 1.671 177.475 175.900 -0.161 0.000 1.155 100 Y CA 2.043 59.941 58.100 -0.337 0.000 1.164 100 Y CB -0.224 37.930 38.460 -0.511 0.000 0.978 100 Y HN 0.771 nan 8.280 nan 0.000 0.513 101 Y N -6.269 114.176 120.300 0.242 0.000 2.853 101 Y HA 0.489 5.039 4.550 -0.000 0.000 0.326 101 Y C -1.492 174.601 175.900 0.321 0.000 1.384 101 Y CA -2.607 55.564 58.100 0.118 0.000 1.077 101 Y CB 0.270 38.799 38.460 0.115 0.000 1.395 101 Y HN -0.376 nan 8.280 nan 0.000 0.451 102 F N 2.904 123.088 119.950 0.390 0.000 2.368 102 F HA 0.227 4.754 4.527 -0.000 0.000 0.362 102 F C 0.752 176.775 175.800 0.370 0.000 1.137 102 F CA -1.783 56.334 58.000 0.194 0.000 1.161 102 F CB 0.295 39.205 39.000 -0.149 0.000 1.265 102 F HN 0.655 nan 8.300 nan 0.000 0.530 103 D N 1.317 122.013 120.400 0.494 0.000 2.194 103 D HA -0.084 4.556 4.640 -0.000 0.000 0.204 103 D C 0.029 176.201 176.300 -0.213 0.000 0.964 103 D CA 0.908 55.031 54.000 0.204 0.000 0.846 103 D CB -0.151 40.704 40.800 0.091 0.000 0.962 103 D HN 0.218 nan 8.370 nan 0.000 0.490 104 F N -0.881 119.150 119.950 0.135 0.000 2.556 104 F HA 0.475 5.002 4.527 -0.000 0.000 0.314 104 F C -0.791 175.049 175.800 0.066 0.000 1.106 104 F CA -1.172 56.902 58.000 0.123 0.000 0.911 104 F CB 1.636 40.610 39.000 -0.043 0.000 1.190 104 F HN -0.255 nan 8.300 nan 0.000 0.448 105 W N 0.975 122.358 121.300 0.140 0.000 2.820 105 W HA 0.720 5.380 4.660 -0.000 0.000 0.350 105 W C 0.340 176.917 176.519 0.097 0.000 1.116 105 W CA -1.254 56.132 57.345 0.069 0.000 1.146 105 W CB 0.930 30.377 29.460 -0.022 0.000 1.433 105 W HN 0.654 nan 8.180 nan 0.000 0.561 106 G N 0.687 109.682 108.800 0.326 0.000 2.621 106 G HA2 0.254 4.214 3.960 -0.000 0.000 0.271 106 G HA3 0.254 4.214 3.960 -0.000 0.000 0.271 106 G C 0.549 175.655 174.900 0.342 0.000 1.236 106 G CA -0.332 44.915 45.100 0.246 0.000 0.958 106 G HN 0.495 nan 8.290 nan 0.000 0.512 107 Q N -0.394 119.547 119.800 0.235 0.000 2.432 107 Q HA 0.259 4.599 4.340 -0.000 0.000 0.205 107 Q C 0.792 176.935 176.000 0.238 0.000 0.945 107 Q CA 0.977 56.917 55.803 0.229 0.000 0.924 107 Q CB -0.172 28.642 28.738 0.127 0.000 1.016 107 Q HN 1.825 nan 8.270 nan 0.000 0.503 108 G N 0.382 109.274 108.800 0.154 0.000 2.712 108 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.686 108 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.686 108 G C -0.953 173.911 174.900 -0.060 0.000 1.181 108 G CA -0.294 44.710 45.100 -0.160 0.000 0.762 108 G HN 0.193 nan 8.290 nan 0.000 0.641 109 T N 1.771 116.304 114.554 -0.034 0.000 2.792 109 T HA 0.655 5.005 4.350 -0.000 0.000 0.280 109 T C 0.223 174.976 174.700 0.087 0.000 0.990 109 T CA -0.208 61.929 62.100 0.062 0.000 0.960 109 T CB 1.670 70.620 68.868 0.136 0.000 0.939 109 T HN 0.724 nan 8.240 nan 0.000 0.439 110 T N 4.480 119.072 114.554 0.063 0.000 2.733 110 T HA 0.424 4.773 4.350 -0.000 0.000 0.294 110 T C -0.190 174.583 174.700 0.122 0.000 0.956 110 T CA -0.470 61.676 62.100 0.077 0.000 0.987 110 T CB 0.238 69.122 68.868 0.027 0.000 0.920 110 T HN 0.339 nan 8.240 nan 0.000 0.470 111 L N 3.873 125.218 121.223 0.203 0.000 2.309 111 L HA 0.546 4.886 4.340 -0.000 0.000 0.282 111 L C -0.324 176.659 176.870 0.189 0.000 1.036 111 L CA -0.356 54.604 54.840 0.199 0.000 0.806 111 L CB 1.388 43.615 42.059 0.280 0.000 1.220 111 L HN 0.611 nan 8.230 nan 0.000 0.429 112 T N 3.618 118.279 114.554 0.178 0.000 2.841 112 T HA 0.424 4.774 4.350 -0.000 0.000 0.285 112 T C -0.618 174.243 174.700 0.268 0.000 0.991 112 T CA -0.374 61.868 62.100 0.236 0.000 0.966 112 T CB 1.855 70.863 68.868 0.233 0.000 0.962 112 T HN 0.243 nan 8.240 nan 0.000 0.438 113 V N 3.794 123.865 119.914 0.260 0.000 2.350 113 V HA 0.799 4.919 4.120 -0.000 0.000 0.285 113 V C -0.065 176.147 176.094 0.197 0.000 1.014 113 V CA -0.569 61.857 62.300 0.211 0.000 0.831 113 V CB 0.830 32.752 31.823 0.164 0.000 1.000 113 V HN 1.085 nan 8.190 nan 0.000 0.433 114 S N 2.297 118.085 115.700 0.147 0.000 2.588 114 S HA 0.392 4.862 4.470 -0.000 0.000 0.269 114 S C 0.318 174.871 174.600 -0.079 0.000 1.157 114 S CA 0.019 58.218 58.200 -0.002 0.000 0.824 114 S CB 1.860 64.987 63.200 -0.122 0.000 1.126 114 S HN 0.899 nan 8.310 nan 0.000 0.464 115 S N 0.167 115.797 115.700 -0.117 0.000 2.710 115 S HA 0.527 4.997 4.470 -0.000 0.000 0.224 115 S C 0.710 175.199 174.600 -0.184 0.000 0.948 115 S CA -0.080 58.055 58.200 -0.108 0.000 0.949 115 S CB -0.745 62.413 63.200 -0.071 0.000 0.778 115 S HN 1.284 nan 8.310 nan 0.000 0.498 116 A N 1.897 124.494 122.820 -0.371 0.000 2.302 116 A HA 0.726 5.045 4.320 -0.000 0.000 0.285 116 A C 0.464 177.821 177.584 -0.378 0.000 1.105 116 A CA -0.497 51.252 52.037 -0.480 0.000 0.816 116 A CB 0.724 19.222 19.000 -0.836 0.000 1.067 116 A HN 0.648 nan 8.150 nan 0.000 0.489 117 S N 0.114 115.732 115.700 -0.136 0.000 2.621 117 S HA 0.551 5.021 4.470 -0.000 0.000 0.302 117 S C -0.072 174.697 174.600 0.283 0.000 1.093 117 S CA -0.522 57.730 58.200 0.087 0.000 1.017 117 S CB 0.948 64.188 63.200 0.066 0.000 1.077 117 S HN 0.663 nan 8.310 nan 0.000 0.517 118 T N 2.649 117.422 114.554 0.364 0.000 2.708 118 T HA 0.095 4.445 4.350 -0.000 0.000 0.271 118 T C -0.014 174.858 174.700 0.287 0.000 0.985 118 T CA 0.578 62.902 62.100 0.373 0.000 1.229 118 T CB -0.617 68.385 68.868 0.224 0.000 0.934 118 T HN 0.573 nan 8.240 nan 0.000 0.522 119 K N 2.219 122.824 120.400 0.342 0.000 2.259 119 K HA 0.605 4.925 4.320 -0.000 0.000 0.249 119 K C 0.296 177.058 176.600 0.269 0.000 0.942 119 K CA -0.787 55.648 56.287 0.246 0.000 0.816 119 K CB 1.517 34.133 32.500 0.193 0.000 1.155 119 K HN 0.632 nan 8.250 nan 0.000 0.428 120 G N 3.400 112.313 108.800 0.189 0.000 2.377 120 G HA2 0.347 4.307 3.960 -0.000 0.000 0.299 120 G HA3 0.347 4.307 3.960 -0.000 0.000 0.299 120 G C -2.463 172.459 174.900 0.037 0.000 1.150 120 G CA -1.280 43.907 45.100 0.145 0.000 0.847 120 G HN 0.436 nan 8.290 nan 0.000 0.501 121 P HA 0.131 nan 4.420 nan 0.000 0.269 121 P C -0.234 177.004 177.300 -0.103 0.000 1.209 121 P CA -0.123 62.939 63.100 -0.064 0.000 0.776 121 P CB 1.098 32.657 31.700 -0.236 0.000 0.876 122 S N 1.016 116.635 115.700 -0.134 0.000 2.480 122 S HA 0.351 4.821 4.470 -0.000 0.000 0.286 122 S C 0.015 174.277 174.600 -0.563 0.000 1.180 122 S CA -0.609 57.373 58.200 -0.364 0.000 1.075 122 S CB 0.710 63.676 63.200 -0.389 0.000 0.996 122 S HN 0.204 nan 8.310 nan 0.000 0.487 123 V N 4.780 124.328 119.914 -0.609 0.000 2.378 123 V HA 0.480 4.600 4.120 -0.000 0.000 0.288 123 V C -1.041 174.772 176.094 -0.468 0.000 1.016 123 V CA -0.562 61.480 62.300 -0.431 0.000 0.840 123 V CB 0.260 31.942 31.823 -0.235 0.000 0.994 123 V HN 0.714 nan 8.190 nan 0.000 0.431 124 F N 6.286 126.257 119.950 0.035 0.000 2.450 124 F HA 0.652 5.179 4.527 -0.000 0.000 0.332 124 F C -2.077 173.758 175.800 0.059 0.000 1.093 124 F CA -3.003 55.023 58.000 0.043 0.000 1.003 124 F CB 1.684 40.711 39.000 0.046 0.000 1.151 124 F HN 0.276 nan 8.300 nan 0.000 0.474 125 P HA 0.235 nan 4.420 nan 0.000 0.280 125 P C -0.863 176.546 177.300 0.181 0.000 1.244 125 P CA -0.194 63.023 63.100 0.195 0.000 0.784 125 P CB 1.165 32.961 31.700 0.161 0.000 0.913 126 L N 2.528 123.860 121.223 0.182 0.000 2.315 126 L HA 0.401 4.741 4.340 -0.000 0.000 0.278 126 L C 0.921 177.854 176.870 0.106 0.000 1.088 126 L CA -0.821 54.102 54.840 0.138 0.000 0.899 126 L CB 0.408 42.556 42.059 0.148 0.000 1.277 126 L HN 0.389 nan 8.230 nan 0.000 0.431 127 A N 5.329 128.200 122.820 0.084 0.000 2.488 127 A HA 0.468 4.788 4.320 -0.000 0.000 0.249 127 A C -2.203 175.403 177.584 0.037 0.000 1.083 127 A CA -0.883 51.193 52.037 0.065 0.000 0.768 127 A CB -0.369 18.666 19.000 0.058 0.000 1.017 127 A HN 0.381 nan 8.150 nan 0.000 0.496 128 P HA 0.340 nan 4.420 nan 0.000 0.276 128 P C -0.316 176.990 177.300 0.009 0.000 1.230 128 P CA -0.021 63.078 63.100 -0.002 0.000 0.776 128 P CB 1.186 32.872 31.700 -0.023 0.000 0.888 129 S N -0.015 115.687 115.700 0.003 0.000 2.671 129 S HA 0.462 4.932 4.470 -0.000 0.000 0.277 129 S C -0.315 174.286 174.600 0.002 0.000 1.165 129 S CA -0.776 57.428 58.200 0.006 0.000 0.822 129 S CB 0.776 63.981 63.200 0.009 0.000 1.150 129 S HN 0.304 nan 8.310 nan 0.000 0.479 130 S N 0.303 116.005 115.700 0.003 0.000 4.051 130 S HA 0.436 4.906 4.470 -0.000 0.000 0.215 130 S C 0.183 174.783 174.600 0.001 0.000 1.289 130 S CA -0.220 57.981 58.200 0.001 0.000 0.907 130 S CB -0.523 62.679 63.200 0.003 0.000 1.603 130 S HN 0.816 nan 8.310 nan 0.000 0.453 131 K N 0.643 121.043 120.400 -0.001 0.000 2.014 131 K HA 0.020 4.340 4.320 -0.000 0.000 0.138 131 K C 0.221 176.821 176.600 -0.001 0.000 2.057 131 K CA 0.828 57.115 56.287 -0.000 0.000 1.047 131 K CB -0.297 32.204 32.500 0.002 0.000 2.102 131 K HN 0.502 nan 8.250 nan 0.000 0.436 132 S N 0.048 115.746 115.700 -0.003 0.000 2.668 132 S HA 0.355 4.825 4.470 -0.000 0.000 0.244 132 S C -0.108 174.483 174.600 -0.015 0.000 1.140 132 S CA -0.084 58.112 58.200 -0.007 0.000 1.134 132 S CB 0.250 63.447 63.200 -0.005 0.000 0.954 132 S HN 0.209 nan 8.310 nan 0.000 0.490 133 T N -2.003 112.544 114.554 -0.012 0.000 2.916 133 T HA 0.726 5.075 4.350 -0.000 0.000 0.292 133 T C -0.273 174.421 174.700 -0.010 0.000 1.055 133 T CA -0.727 61.365 62.100 -0.014 0.000 1.009 133 T CB 1.902 70.762 68.868 -0.012 0.000 1.118 133 T HN -0.060 nan 8.240 nan 0.000 0.497 134 S N 0.739 116.433 115.700 -0.010 0.000 2.327 134 S HA 0.583 5.052 4.470 -0.000 0.000 0.203 134 S C 1.230 175.826 174.600 -0.006 0.000 1.326 134 S CA -0.075 58.121 58.200 -0.006 0.000 1.248 134 S CB -0.212 62.985 63.200 -0.005 0.000 1.199 134 S HN 1.514 nan 8.310 nan 0.000 0.422 135 G N 2.252 111.048 108.800 -0.006 0.000 4.430 135 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.332 135 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.332 135 G C 1.181 176.078 174.900 -0.006 0.000 1.338 135 G CA 0.532 45.630 45.100 -0.004 0.000 1.024 135 G HN 0.815 nan 8.290 nan 0.000 0.750 136 G N 0.603 109.400 108.800 -0.006 0.000 2.434 136 G HA2 0.296 4.256 3.960 -0.000 0.000 0.214 136 G HA3 0.296 4.256 3.960 -0.000 0.000 0.214 136 G C 1.162 176.054 174.900 -0.012 0.000 1.202 136 G CA 2.644 47.740 45.100 -0.007 0.000 0.788 136 G HN 1.859 nan 8.290 nan 0.000 0.539 137 T N -1.610 112.934 114.554 -0.017 0.000 2.907 137 T HA 0.733 5.083 4.350 -0.000 0.000 0.284 137 T C -0.351 174.327 174.700 -0.036 0.000 1.004 137 T CA -0.190 61.892 62.100 -0.029 0.000 1.063 137 T CB 2.146 70.996 68.868 -0.029 0.000 0.992 137 T HN 0.539 nan 8.240 nan 0.000 0.483 138 A N 1.397 124.182 122.820 -0.059 0.000 2.356 138 A HA 0.911 5.231 4.320 -0.000 0.000 0.323 138 A C -0.177 177.343 177.584 -0.107 0.000 1.119 138 A CA -0.980 51.015 52.037 -0.070 0.000 0.790 138 A CB 1.216 20.173 19.000 -0.072 0.000 1.273 138 A HN 1.473 nan 8.150 nan 0.000 0.452 139 A N 0.989 123.755 122.820 -0.089 0.000 2.331 139 A HA 0.759 5.079 4.320 -0.000 0.000 0.320 139 A C -0.650 176.867 177.584 -0.111 0.000 1.138 139 A CA -0.418 51.559 52.037 -0.100 0.000 0.790 139 A CB 0.450 19.428 19.000 -0.036 0.000 1.206 139 A HN 1.984 nan 8.150 nan 0.000 0.470 140 L N 0.035 121.151 121.223 -0.178 0.000 2.409 140 L HA 1.095 5.435 4.340 -0.000 0.000 0.255 140 L C -0.048 176.756 176.870 -0.111 0.000 1.027 140 L CA -0.115 54.641 54.840 -0.141 0.000 0.834 140 L CB 1.747 43.668 42.059 -0.230 0.000 1.426 140 L HN 1.239 nan 8.230 nan 0.000 0.411 141 G N -0.979 107.889 108.800 0.114 0.000 2.489 141 G HA2 0.552 4.512 3.960 -0.000 0.000 0.305 141 G HA3 0.552 4.512 3.960 -0.000 0.000 0.305 141 G C -2.009 173.181 174.900 0.483 0.000 1.311 141 G CA -0.449 44.877 45.100 0.376 0.000 0.813 141 G HN 0.806 nan 8.290 nan 0.000 0.480 142 c N -0.341 118.526 118.600 0.445 0.000 2.498 142 c HA 0.672 5.242 4.570 -0.000 0.000 0.316 142 c C -0.341 173.871 174.090 0.203 0.000 1.209 142 c CA -0.524 55.944 56.329 0.232 0.000 1.518 142 c CB 0.758 43.287 42.510 0.031 0.000 2.147 142 c HN 0.727 nan 8.230 nan 0.000 0.483 143 L N 5.092 126.433 121.223 0.196 0.000 2.270 143 L HA 0.511 4.851 4.340 -0.000 0.000 0.286 143 L C -0.375 176.590 176.870 0.158 0.000 1.059 143 L CA 0.309 55.276 54.840 0.212 0.000 0.839 143 L CB 0.596 42.819 42.059 0.274 0.000 1.221 143 L HN 0.531 nan 8.230 nan 0.000 0.431 144 V N 5.784 125.776 119.914 0.129 0.000 2.339 144 V HA 0.349 4.469 4.120 -0.000 0.000 0.261 144 V C 0.377 176.598 176.094 0.211 0.000 1.058 144 V CA -0.431 61.915 62.300 0.076 0.000 0.897 144 V CB 0.290 32.115 31.823 0.004 0.000 1.052 144 V HN 0.670 nan 8.190 nan 0.000 0.480 145 K N 2.874 123.377 120.400 0.172 0.000 2.259 145 K HA 0.400 4.720 4.320 -0.000 0.000 0.249 145 K C -0.829 175.897 176.600 0.210 0.000 0.942 145 K CA -0.654 55.769 56.287 0.227 0.000 0.816 145 K CB 1.238 33.910 32.500 0.286 0.000 1.155 145 K HN 0.645 nan 8.250 nan 0.000 0.428 146 D N 2.127 122.622 120.400 0.158 0.000 2.990 146 D HA -0.218 4.422 4.640 -0.000 0.000 0.245 146 D C -1.356 175.039 176.300 0.158 0.000 1.120 146 D CA 1.212 55.273 54.000 0.101 0.000 0.838 146 D CB -1.239 39.623 40.800 0.103 0.000 1.000 146 D HN 0.490 nan 8.370 nan 0.000 0.420 147 Y N -1.297 119.052 120.300 0.081 0.000 2.553 147 Y HA 0.796 5.346 4.550 -0.000 0.000 0.347 147 Y C -1.360 174.714 175.900 0.290 0.000 1.019 147 Y CA -1.692 56.436 58.100 0.046 0.000 1.032 147 Y CB 1.653 39.964 38.460 -0.248 0.000 1.284 147 Y HN -0.008 nan 8.280 nan 0.000 0.466 148 F N 4.476 124.596 119.950 0.284 0.000 2.628 148 F HA 0.727 5.253 4.527 -0.000 0.000 0.309 148 F C -2.838 173.224 175.800 0.437 0.000 1.108 148 F CA -2.120 56.088 58.000 0.347 0.000 0.971 148 F CB 2.588 41.715 39.000 0.212 0.000 1.279 148 F HN 0.433 nan 8.300 nan 0.000 0.441 149 P HA 0.257 nan 4.420 nan 0.000 0.341 149 P C -1.032 176.230 177.300 -0.062 0.000 1.297 149 P CA -0.134 62.484 63.100 -0.803 0.000 0.761 149 P CB 1.019 32.090 31.700 -1.047 0.000 1.574 150 E N -0.262 119.768 120.200 -0.284 0.000 2.314 150 E HA 0.332 4.682 4.350 -0.000 0.000 0.262 150 E C -1.790 174.772 176.600 -0.064 0.000 1.093 150 E CA -1.407 54.913 56.400 -0.134 0.000 0.908 150 E CB -0.074 29.421 29.700 -0.342 0.000 1.091 150 E HN 0.429 nan 8.360 nan 0.000 0.425 151 P HA 0.267 nan 4.420 nan 0.000 0.286 151 P C -0.917 176.417 177.300 0.057 0.000 1.292 151 P CA -0.510 62.597 63.100 0.011 0.000 0.842 151 P CB 1.083 32.771 31.700 -0.019 0.000 1.207 152 V N -0.877 119.010 119.914 -0.046 0.000 2.994 152 V HA 0.560 4.680 4.120 -0.000 0.000 0.318 152 V C -0.499 175.537 176.094 -0.097 0.000 1.085 152 V CA -0.340 61.864 62.300 -0.161 0.000 0.998 152 V CB 2.046 33.537 31.823 -0.554 0.000 1.063 152 V HN 0.659 nan 8.190 nan 0.000 0.447 153 T N 2.990 117.481 114.554 -0.104 0.000 2.840 153 T HA 0.610 4.960 4.350 -0.000 0.000 0.287 153 T C -1.096 173.538 174.700 -0.110 0.000 0.991 153 T CA -0.259 61.792 62.100 -0.082 0.000 0.964 153 T CB 1.315 70.145 68.868 -0.064 0.000 0.954 153 T HN 0.520 nan 8.240 nan 0.000 0.438 154 V N 3.257 123.113 119.914 -0.097 0.000 2.540 154 V HA 0.881 5.001 4.120 -0.000 0.000 0.302 154 V C -0.070 175.949 176.094 -0.126 0.000 1.035 154 V CA -0.870 61.341 62.300 -0.149 0.000 0.873 154 V CB 1.625 33.370 31.823 -0.130 0.000 0.992 154 V HN 1.006 nan 8.190 nan 0.000 0.428 155 S N 2.468 118.041 115.700 -0.212 0.000 2.588 155 S HA 0.802 5.272 4.470 -0.000 0.000 0.275 155 S C -1.829 172.619 174.600 -0.254 0.000 1.130 155 S CA -0.820 57.311 58.200 -0.115 0.000 0.855 155 S CB 1.703 64.879 63.200 -0.040 0.000 1.116 155 S HN 0.546 nan 8.310 nan 0.000 0.472 156 W N 1.207 122.514 121.300 0.011 0.000 2.573 156 W HA 0.567 5.227 4.660 -0.000 0.000 0.326 156 W C -0.022 176.515 176.519 0.031 0.000 1.049 156 W CA -0.228 57.139 57.345 0.037 0.000 1.220 156 W CB 0.836 30.333 29.460 0.061 0.000 1.373 156 W HN 0.831 nan 8.180 nan 0.000 0.507 157 N N 2.202 121.050 118.700 0.247 0.000 2.688 157 N HA -0.241 4.499 4.740 -0.000 0.000 0.258 157 N C 0.317 175.867 175.510 0.067 0.000 1.016 157 N CA 1.568 54.697 53.050 0.131 0.000 0.747 157 N CB -1.552 37.009 38.487 0.123 0.000 0.895 157 N HN 0.615 nan 8.380 nan 0.000 0.543 158 S N -2.663 113.054 115.700 0.030 0.000 3.225 158 S HA -0.228 4.242 4.470 -0.000 0.000 0.308 158 S C 1.365 175.974 174.600 0.016 0.000 1.270 158 S CA 2.248 60.452 58.200 0.006 0.000 1.011 158 S CB -1.377 61.822 63.200 -0.000 0.000 1.138 158 S HN 1.649 nan 8.310 nan 0.000 0.661 159 G N -0.866 107.960 108.800 0.044 0.000 2.184 159 G HA2 0.008 3.967 3.960 -0.000 0.000 0.206 159 G HA3 0.008 3.967 3.960 -0.000 0.000 0.206 159 G C 0.712 175.643 174.900 0.052 0.000 0.995 159 G CA 0.810 45.938 45.100 0.046 0.000 0.651 159 G HN 1.496 nan 8.290 nan 0.000 0.511 160 A N -0.784 122.070 122.820 0.057 0.000 2.014 160 A HA 0.570 4.890 4.320 -0.000 0.000 0.218 160 A C 1.185 178.803 177.584 0.057 0.000 1.163 160 A CA 1.581 53.644 52.037 0.044 0.000 0.652 160 A CB 0.040 19.058 19.000 0.031 0.000 0.808 160 A HN 1.241 nan 8.150 nan 0.000 0.449 161 L N 0.524 121.807 121.223 0.100 0.000 2.257 161 L HA 0.505 4.845 4.340 -0.000 0.000 0.290 161 L C 0.483 177.406 176.870 0.089 0.000 1.044 161 L CA 0.670 55.571 54.840 0.101 0.000 0.810 161 L CB 1.215 43.371 42.059 0.161 0.000 1.193 161 L HN 0.189 nan 8.230 nan 0.000 0.425 162 T N 0.590 115.161 114.554 0.029 0.000 3.115 162 T HA 0.121 4.470 4.350 -0.000 0.000 0.256 162 T C 0.595 175.262 174.700 -0.055 0.000 0.970 162 T CA 0.048 62.151 62.100 0.004 0.000 1.010 162 T CB 0.105 68.974 68.868 0.001 0.000 1.151 162 T HN 0.471 nan 8.240 nan 0.000 0.479 163 S N 0.883 116.549 115.700 -0.056 0.000 2.516 163 S HA 0.418 4.888 4.470 -0.000 0.000 0.282 163 S C 1.417 175.934 174.600 -0.137 0.000 1.286 163 S CA 0.835 58.984 58.200 -0.084 0.000 1.066 163 S CB -0.153 63.015 63.200 -0.053 0.000 0.884 163 S HN 0.892 nan 8.310 nan 0.000 0.491 164 G N 2.951 111.635 108.800 -0.195 0.000 2.143 164 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.248 164 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.248 164 G C -0.005 174.664 174.900 -0.385 0.000 0.991 164 G CA 0.123 45.069 45.100 -0.257 0.000 0.689 164 G HN 0.841 nan 8.290 nan 0.000 0.522 165 V N 0.671 120.344 119.914 -0.401 0.000 2.439 165 V HA 0.587 4.707 4.120 -0.000 0.000 0.282 165 V C 0.181 175.972 176.094 -0.505 0.000 1.039 165 V CA -0.523 61.565 62.300 -0.353 0.000 0.913 165 V CB 1.325 33.065 31.823 -0.138 0.000 0.983 165 V HN 0.411 nan 8.190 nan 0.000 0.460 166 H N 1.482 120.453 119.070 -0.164 0.000 2.589 166 H HA 0.508 5.064 4.556 -0.000 0.000 0.335 166 H C -0.343 174.766 175.328 -0.364 0.000 1.019 166 H CA -0.408 55.447 56.048 -0.322 0.000 1.213 166 H CB 1.583 31.046 29.762 -0.499 0.000 1.472 166 H HN 0.603 nan 8.280 nan 0.000 0.508 167 T N 4.621 119.074 114.554 -0.168 0.000 2.772 167 T HA 0.256 4.606 4.350 -0.000 0.000 0.288 167 T C -0.204 174.418 174.700 -0.129 0.000 0.994 167 T CA -0.631 61.421 62.100 -0.080 0.000 0.951 167 T CB 0.011 68.901 68.868 0.036 0.000 0.933 167 T HN 0.248 nan 8.240 nan 0.000 0.447 168 F N 3.582 123.611 119.950 0.131 0.000 2.418 168 F HA 0.359 4.886 4.527 -0.000 0.000 0.341 168 F C -1.612 174.248 175.800 0.101 0.000 1.120 168 F CA -2.329 55.733 58.000 0.104 0.000 1.232 168 F CB -0.000 39.055 39.000 0.092 0.000 1.175 168 F HN 0.325 nan 8.300 nan 0.000 0.569 169 P HA 0.063 nan 4.420 nan 0.000 0.266 169 P C -0.839 176.587 177.300 0.210 0.000 1.195 169 P CA -0.180 63.037 63.100 0.194 0.000 0.768 169 P CB 0.372 32.169 31.700 0.163 0.000 0.838 170 A N 3.034 125.968 122.820 0.190 0.000 2.498 170 A HA 0.244 4.564 4.320 -0.000 0.000 0.239 170 A C -0.093 177.628 177.584 0.228 0.000 1.068 170 A CA 0.088 52.260 52.037 0.225 0.000 0.766 170 A CB -0.054 19.059 19.000 0.189 0.000 1.003 170 A HN 0.392 nan 8.150 nan 0.000 0.497 171 V N 3.905 123.948 119.914 0.215 0.000 2.378 171 V HA 0.243 4.363 4.120 -0.000 0.000 0.288 171 V C -0.240 175.917 176.094 0.106 0.000 1.016 171 V CA -0.514 61.877 62.300 0.152 0.000 0.840 171 V CB 1.272 33.145 31.823 0.084 0.000 0.994 171 V HN 0.818 nan 8.190 nan 0.000 0.431 172 L N 6.616 127.873 121.223 0.056 0.000 2.456 172 L HA 0.326 4.666 4.340 -0.000 0.000 0.277 172 L C 0.433 177.195 176.870 -0.181 0.000 1.124 172 L CA 0.672 55.366 54.840 -0.244 0.000 0.880 172 L CB 0.460 42.350 42.059 -0.282 0.000 1.192 172 L HN 0.692 nan 8.230 nan 0.000 0.463 173 Q N 2.206 121.884 119.800 -0.204 0.000 2.382 173 Q HA 0.175 4.515 4.340 -0.000 0.000 0.229 173 Q C 1.348 177.255 176.000 -0.155 0.000 1.006 173 Q CA 0.378 56.100 55.803 -0.136 0.000 0.916 173 Q CB 0.807 29.483 28.738 -0.105 0.000 1.235 173 Q HN 0.832 nan 8.270 nan 0.000 0.512 174 S N -0.666 114.965 115.700 -0.113 0.000 2.447 174 S HA -0.156 4.314 4.470 -0.000 0.000 0.233 174 S C 1.689 176.216 174.600 -0.121 0.000 1.006 174 S CA 1.063 59.195 58.200 -0.114 0.000 0.957 174 S CB -0.322 62.827 63.200 -0.084 0.000 0.773 174 S HN 0.655 nan 8.310 nan 0.000 0.507 175 S N 0.646 116.277 115.700 -0.115 0.000 2.603 175 S HA 0.340 4.810 4.470 -0.000 0.000 0.229 175 S C 1.682 176.187 174.600 -0.158 0.000 0.972 175 S CA 0.567 58.699 58.200 -0.113 0.000 0.935 175 S CB -0.903 62.247 63.200 -0.083 0.000 0.769 175 S HN 1.482 nan 8.310 nan 0.000 0.536 176 G N 0.321 108.996 108.800 -0.208 0.000 2.176 176 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.253 176 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.253 176 G C -0.114 174.582 174.900 -0.340 0.000 0.979 176 G CA 0.281 45.210 45.100 -0.285 0.000 0.641 176 G HN 0.547 nan 8.290 nan 0.000 0.530 177 L N -0.322 120.738 121.223 -0.272 0.000 2.334 177 L HA 0.720 5.060 4.340 -0.000 0.000 0.272 177 L C 0.458 177.103 176.870 -0.374 0.000 1.020 177 L CA -1.552 53.155 54.840 -0.222 0.000 0.812 177 L CB 0.991 42.995 42.059 -0.090 0.000 1.264 177 L HN 0.066 nan 8.230 nan 0.000 0.439 178 Y N 0.146 120.244 120.300 -0.336 0.000 2.354 178 Y HA 0.525 5.075 4.550 -0.000 0.000 0.322 178 Y C 0.501 176.082 175.900 -0.532 0.000 1.253 178 Y CA -0.157 57.629 58.100 -0.522 0.000 1.272 178 Y CB 1.831 39.785 38.460 -0.844 0.000 1.255 178 Y HN 0.470 nan 8.280 nan 0.000 0.500 179 S N 1.909 117.589 115.700 -0.035 0.000 2.543 179 S HA 0.751 5.221 4.470 -0.000 0.000 0.273 179 S C -2.003 172.734 174.600 0.229 0.000 1.152 179 S CA -0.668 57.621 58.200 0.149 0.000 0.910 179 S CB 0.453 63.717 63.200 0.107 0.000 1.105 179 S HN 0.608 nan 8.310 nan 0.000 0.465 180 L N 1.057 122.461 121.223 0.301 0.000 2.568 180 L HA 0.928 5.268 4.340 -0.000 0.000 0.257 180 L C -0.768 176.256 176.870 0.257 0.000 1.024 180 L CA -0.549 54.453 54.840 0.271 0.000 0.854 180 L CB 1.458 43.696 42.059 0.299 0.000 1.460 180 L HN 0.401 nan 8.230 nan 0.000 0.409 181 S N 0.160 116.045 115.700 0.309 0.000 2.503 181 S HA 0.768 5.238 4.470 -0.000 0.000 0.301 181 S C -0.712 174.137 174.600 0.415 0.000 1.087 181 S CA -0.590 57.811 58.200 0.336 0.000 1.042 181 S CB 1.608 64.995 63.200 0.312 0.000 1.043 181 S HN 0.820 nan 8.310 nan 0.000 0.489 182 S N 1.811 117.715 115.700 0.340 0.000 2.454 182 S HA 0.747 5.217 4.470 -0.000 0.000 0.306 182 S C -0.939 173.935 174.600 0.456 0.000 1.100 182 S CA -0.502 57.917 58.200 0.364 0.000 1.087 182 S CB 0.866 64.275 63.200 0.347 0.000 1.019 182 S HN 0.536 nan 8.310 nan 0.000 0.480 183 V N 5.163 125.256 119.914 0.298 0.000 2.925 183 V HA 0.857 4.977 4.120 -0.000 0.000 0.311 183 V C -1.102 174.929 176.094 -0.106 0.000 1.104 183 V CA -0.447 61.942 62.300 0.149 0.000 0.954 183 V CB 2.189 34.165 31.823 0.255 0.000 1.022 183 V HN 0.734 nan 8.190 nan 0.000 0.427 184 V N 5.034 124.746 119.914 -0.336 0.000 2.808 184 V HA 0.753 4.873 4.120 -0.000 0.000 0.308 184 V C -0.293 175.597 176.094 -0.340 0.000 1.099 184 V CA 0.081 62.108 62.300 -0.455 0.000 0.920 184 V CB 2.747 34.057 31.823 -0.856 0.000 1.014 184 V HN 1.093 nan 8.190 nan 0.000 0.425 185 T N 4.177 118.592 114.554 -0.231 0.000 2.767 185 T HA 0.765 5.115 4.350 -0.000 0.000 0.284 185 T C -0.355 174.240 174.700 -0.175 0.000 0.973 185 T CA -0.346 61.654 62.100 -0.167 0.000 0.996 185 T CB 1.182 70.006 68.868 -0.072 0.000 0.927 185 T HN 1.324 nan 8.240 nan 0.000 0.456 186 V N -0.238 119.569 119.914 -0.178 0.000 3.074 186 V HA 0.826 4.946 4.120 -0.000 0.000 0.314 186 V C -3.126 172.928 176.094 -0.066 0.000 1.117 186 V CA -3.466 58.760 62.300 -0.123 0.000 1.014 186 V CB 1.509 33.231 31.823 -0.168 0.000 1.057 186 V HN 0.579 nan 8.190 nan 0.000 0.438 187 P HA 0.283 nan 4.420 nan 0.000 0.268 187 P C 0.671 177.969 177.300 -0.003 0.000 1.205 187 P CA 0.201 63.295 63.100 -0.009 0.000 0.771 187 P CB 0.919 32.623 31.700 0.006 0.000 0.858 188 S N 1.146 116.842 115.700 -0.006 0.000 2.399 188 S HA -0.144 4.326 4.470 -0.000 0.000 0.231 188 S C 1.817 176.426 174.600 0.016 0.000 1.022 188 S CA 1.785 59.983 58.200 -0.002 0.000 0.983 188 S CB -0.742 62.456 63.200 -0.004 0.000 0.803 188 S HN 0.658 nan 8.310 nan 0.000 0.480 189 S N 2.283 117.994 115.700 0.018 0.000 2.406 189 S HA -0.076 4.394 4.470 -0.000 0.000 0.228 189 S C 1.908 176.531 174.600 0.038 0.000 1.020 189 S CA 1.024 59.238 58.200 0.024 0.000 0.965 189 S CB -0.690 62.520 63.200 0.017 0.000 0.798 189 S HN 0.605 nan 8.310 nan 0.000 0.488 190 S N 1.636 117.367 115.700 0.051 0.000 2.555 190 S HA 0.144 4.614 4.470 -0.000 0.000 0.230 190 S C 1.592 176.272 174.600 0.134 0.000 0.978 190 S CA 0.465 58.711 58.200 0.078 0.000 0.934 190 S CB -0.705 62.550 63.200 0.091 0.000 0.766 190 S HN 0.484 nan 8.310 nan 0.000 0.533 191 L N 1.485 122.785 121.223 0.129 0.000 2.275 191 L HA 0.122 4.462 4.340 -0.000 0.000 0.215 191 L C 2.343 179.288 176.870 0.125 0.000 1.119 191 L CA 1.176 56.119 54.840 0.171 0.000 0.790 191 L CB -0.800 41.311 42.059 0.086 0.000 0.919 191 L HN 0.455 nan 8.230 nan 0.000 0.443 192 G N -1.367 107.478 108.800 0.075 0.000 2.404 192 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.215 192 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.215 192 G C 1.342 176.263 174.900 0.035 0.000 1.174 192 G CA 1.143 46.273 45.100 0.049 0.000 0.780 192 G HN 0.385 nan 8.290 nan 0.000 0.537 193 T N 0.906 115.474 114.554 0.023 0.000 2.837 193 T HA 0.086 4.435 4.350 -0.000 0.000 0.242 193 T C 0.958 175.630 174.700 -0.047 0.000 1.044 193 T CA 0.082 62.178 62.100 -0.007 0.000 1.202 193 T CB -0.206 68.655 68.868 -0.012 0.000 0.905 193 T HN 0.101 nan 8.240 nan 0.000 0.413 194 Q N 3.053 122.799 119.800 -0.089 0.000 2.269 194 Q HA 0.088 4.427 4.340 -0.000 0.000 0.300 194 Q C -0.295 175.459 176.000 -0.410 0.000 1.070 194 Q CA 0.614 56.251 55.803 -0.277 0.000 0.957 194 Q CB -0.096 28.415 28.738 -0.379 0.000 1.131 194 Q HN 0.369 nan 8.270 nan 0.000 0.377 195 T N 3.092 117.434 114.554 -0.352 0.000 2.909 195 T HA 0.379 4.729 4.350 -0.000 0.000 0.289 195 T C -0.436 174.025 174.700 -0.398 0.000 1.005 195 T CA -0.207 61.754 62.100 -0.231 0.000 1.084 195 T CB 0.262 69.080 68.868 -0.084 0.000 0.975 195 T HN 0.259 nan 8.240 nan 0.000 0.509 196 Y N 2.352 122.720 120.300 0.112 0.000 2.338 196 Y HA 0.528 5.078 4.550 -0.000 0.000 0.328 196 Y C 0.203 176.260 175.900 0.261 0.000 0.965 196 Y CA -1.375 56.848 58.100 0.206 0.000 1.208 196 Y CB 0.662 39.230 38.460 0.180 0.000 1.132 196 Y HN 0.530 nan 8.280 nan 0.000 0.469 197 I N 1.225 122.010 120.570 0.359 0.000 2.465 197 I HA 0.729 4.899 4.170 -0.000 0.000 0.291 197 I C -0.301 175.812 176.117 -0.006 0.000 1.014 197 I CA -1.028 60.372 61.300 0.166 0.000 1.093 197 I CB 1.354 39.388 38.000 0.056 0.000 1.267 197 I HN 0.585 nan 8.210 nan 0.000 0.431 198 c N 3.992 122.363 118.600 -0.381 0.000 2.350 198 c HA 0.591 5.161 4.570 -0.000 0.000 0.348 198 c C -0.338 173.468 174.090 -0.472 0.000 1.260 198 c CA -0.495 55.285 56.329 -0.914 0.000 1.966 198 c CB 0.610 42.190 42.510 -1.550 0.000 2.380 198 c HN 0.828 nan 8.230 nan 0.000 0.535 199 N N 3.140 121.583 118.700 -0.427 0.000 2.469 199 N HA 0.406 5.146 4.740 -0.000 0.000 0.253 199 N C -1.003 174.359 175.510 -0.246 0.000 0.970 199 N CA -0.229 52.670 53.050 -0.252 0.000 0.940 199 N CB 1.813 40.199 38.487 -0.170 0.000 1.128 199 N HN 0.661 nan 8.380 nan 0.000 0.503 200 V N 2.744 122.535 119.914 -0.206 0.000 2.347 200 V HA 0.295 4.415 4.120 -0.000 0.000 0.280 200 V C 0.229 176.242 176.094 -0.136 0.000 1.021 200 V CA -0.774 61.414 62.300 -0.187 0.000 0.847 200 V CB 1.045 32.748 31.823 -0.200 0.000 0.990 200 V HN 0.602 nan 8.190 nan 0.000 0.444 201 N N 2.997 121.627 118.700 -0.117 0.000 2.407 201 N HA 0.346 5.086 4.740 -0.000 0.000 0.277 201 N C -1.135 174.357 175.510 -0.030 0.000 0.995 201 N CA -0.476 52.531 53.050 -0.072 0.000 0.903 201 N CB 1.036 39.481 38.487 -0.071 0.000 1.218 201 N HN 0.830 nan 8.380 nan 0.000 0.487 202 H N 3.471 122.458 119.070 -0.138 0.000 2.675 202 H HA 0.119 4.675 4.556 -0.000 0.000 0.258 202 H C 0.282 175.560 175.328 -0.083 0.000 1.271 202 H CA -0.490 55.475 56.048 -0.137 0.000 1.462 202 H CB 0.927 30.594 29.762 -0.158 0.000 1.467 202 H HN 0.520 nan 8.280 nan 0.000 0.501 203 K N 3.068 123.325 120.400 -0.239 0.000 2.052 203 K HA -0.134 4.186 4.320 -0.000 0.000 0.215 203 K C -0.955 175.472 176.600 -0.289 0.000 1.053 203 K CA 1.869 58.025 56.287 -0.218 0.000 0.934 203 K CB -0.892 31.513 32.500 -0.158 0.000 0.717 203 K HN 0.496 nan 8.250 nan 0.000 0.450 204 P HA -0.114 nan 4.420 nan 0.000 0.219 204 P C 0.584 177.754 177.300 -0.218 0.000 1.146 204 P CA 1.507 64.400 63.100 -0.344 0.000 0.808 204 P CB 0.086 31.535 31.700 -0.417 0.000 0.779 205 S N -3.142 112.417 115.700 -0.234 0.000 2.539 205 S HA 0.174 4.644 4.470 -0.000 0.000 0.221 205 S C 0.765 175.363 174.600 -0.004 0.000 0.987 205 S CA -0.067 58.127 58.200 -0.009 0.000 0.929 205 S CB -0.952 62.361 63.200 0.189 0.000 0.832 205 S HN -0.008 nan 8.310 nan 0.000 0.492 206 N N 1.206 119.876 118.700 -0.051 0.000 2.721 206 N HA -0.147 4.593 4.740 -0.000 0.000 0.249 206 N C -1.031 174.474 175.510 -0.010 0.000 1.072 206 N CA 1.157 54.188 53.050 -0.032 0.000 0.710 206 N CB -1.813 36.662 38.487 -0.020 0.000 0.993 206 N HN 0.553 nan 8.380 nan 0.000 0.547 207 T N 0.886 115.443 114.554 0.006 0.000 2.829 207 T HA 0.494 4.844 4.350 -0.000 0.000 0.282 207 T C -0.087 174.609 174.700 -0.007 0.000 0.990 207 T CA -0.498 61.613 62.100 0.018 0.000 1.028 207 T CB 1.993 70.901 68.868 0.067 0.000 0.951 207 T HN 0.252 nan 8.240 nan 0.000 0.460 208 K N 1.967 122.352 120.400 -0.026 0.000 2.550 208 K HA 0.646 4.966 4.320 -0.000 0.000 0.252 208 K C -2.146 174.422 176.600 -0.054 0.000 0.943 208 K CA -0.727 55.532 56.287 -0.046 0.000 0.806 208 K CB 2.288 34.762 32.500 -0.043 0.000 1.289 208 K HN 0.446 nan 8.250 nan 0.000 0.435 209 V N 3.346 123.215 119.914 -0.076 0.000 2.711 209 V HA 0.405 4.525 4.120 -0.000 0.000 0.304 209 V C -2.048 173.987 176.094 -0.098 0.000 1.097 209 V CA -0.604 61.648 62.300 -0.080 0.000 0.906 209 V CB 1.973 33.742 31.823 -0.090 0.000 1.015 209 V HN 0.816 nan 8.190 nan 0.000 0.427 210 D N 4.864 125.216 120.400 -0.079 0.000 2.233 210 D HA 0.586 5.225 4.640 -0.000 0.000 0.240 210 D C -0.590 175.671 176.300 -0.065 0.000 1.074 210 D CA -0.092 53.857 54.000 -0.084 0.000 0.838 210 D CB 1.913 42.676 40.800 -0.061 0.000 1.124 210 D HN 0.529 nan 8.370 nan 0.000 0.475 211 K N 1.027 121.381 120.400 -0.076 0.000 2.345 211 K HA 0.347 4.667 4.320 -0.000 0.000 0.255 211 K C -0.623 175.987 176.600 0.017 0.000 0.934 211 K CA -0.804 55.465 56.287 -0.030 0.000 0.801 211 K CB 1.605 34.083 32.500 -0.037 0.000 1.137 211 K HN 0.197 nan 8.250 nan 0.000 0.424 212 R N 3.563 124.096 120.500 0.054 0.000 2.265 212 R HA 0.264 4.604 4.340 -0.000 0.000 0.314 212 R C -0.998 175.386 176.300 0.140 0.000 1.053 212 R CA -0.466 55.695 56.100 0.102 0.000 0.931 212 R CB 0.665 31.012 30.300 0.079 0.000 1.024 212 R HN 0.367 nan 8.270 nan 0.000 0.457 213 V N 4.795 124.837 119.914 0.215 0.000 2.338 213 V HA 0.068 4.188 4.120 -0.000 0.000 0.255 213 V C 0.140 176.339 176.094 0.175 0.000 1.082 213 V CA -0.252 62.178 62.300 0.218 0.000 0.951 213 V CB 0.494 32.497 31.823 0.301 0.000 1.102 213 V HN 0.724 nan 8.190 nan 0.000 0.489 214 E N 7.213 127.490 120.200 0.128 0.000 2.194 214 E HA 0.390 4.740 4.350 -0.000 0.000 0.284 214 E C -2.150 174.501 176.600 0.086 0.000 1.035 214 E CA -1.447 55.014 56.400 0.102 0.000 0.836 214 E CB 0.908 30.657 29.700 0.081 0.000 1.070 214 E HN 0.472 nan 8.360 nan 0.000 0.401 215 P HA 0.000 nan 4.420 nan 0.000 0.216 215 P CA 0.000 63.135 63.100 0.059 0.000 0.800 215 P CB 0.000 31.736 31.700 0.060 0.000 0.726