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 1lbk_1_B DATA FIRST_RESID 1 DATA SEQUENCE PPYTVVYFPV RGRCAALRML LADQGQSWKE EVVTVETWQE GSLKASCLYG DATA SEQUENCE QLPKFQDGDL TLYQSNTILR HLGRTLGLYG KDQQEAALVD MVNDGVEDLR DATA SEQUENCE CKYISLIYTN YEAGKDDYVK ALPGQLKPFE TLLSQNQGGK TFIVGDQISF DATA SEQUENCE ADYNLLDLLL IHEVLAPGCL DAFPLLSAYV GRLSARPKLK AFLASPEYVN DATA SEQUENCE LPMDEKSL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.109 177.300 -0.318 0.000 1.155 1 P CA 0.000 62.680 63.100 -0.700 0.000 0.800 1 P CB 0.000 31.173 31.700 -0.878 0.000 0.726 2 P HA 0.206 nan 4.420 nan 0.000 0.269 2 P C -1.108 176.023 177.300 -0.282 0.000 1.215 2 P CA 0.240 63.178 63.100 -0.269 0.000 0.780 2 P CB 0.396 32.020 31.700 -0.126 0.000 0.898 3 Y N -0.303 119.965 120.300 -0.053 0.000 2.342 3 Y HA 0.443 4.995 4.550 0.003 0.000 0.334 3 Y C 0.860 176.666 175.900 -0.157 0.000 1.067 3 Y CA -0.300 57.685 58.100 -0.192 0.000 1.128 3 Y CB 1.614 40.080 38.460 0.011 0.000 1.200 3 Y HN 0.213 nan 8.280 nan 0.000 0.464 4 T N 2.810 117.224 114.554 -0.235 0.000 2.928 4 T HA 0.451 4.802 4.350 0.003 0.000 0.296 4 T C -1.091 173.534 174.700 -0.126 0.000 1.000 4 T CA -0.664 61.385 62.100 -0.085 0.000 0.989 4 T CB 1.143 69.954 68.868 -0.094 0.000 1.005 4 T HN 0.277 nan 8.240 nan 0.000 0.442 5 V N 3.998 123.999 119.914 0.144 0.000 2.350 5 V HA 0.414 4.536 4.120 0.003 0.000 0.276 5 V C -0.091 176.094 176.094 0.152 0.000 1.028 5 V CA -0.664 61.757 62.300 0.203 0.000 0.860 5 V CB 1.472 33.456 31.823 0.268 0.000 0.990 5 V HN 0.717 nan 8.190 nan 0.000 0.453 6 V N 6.608 126.585 119.914 0.105 0.000 2.328 6 V HA 0.562 4.684 4.120 0.003 0.000 0.278 6 V C -0.700 175.459 176.094 0.108 0.000 1.021 6 V CA -0.418 61.930 62.300 0.080 0.000 0.838 6 V CB 0.830 32.679 31.823 0.044 0.000 0.999 6 V HN 0.780 nan 8.190 nan 0.000 0.447 7 Y N 4.457 124.678 120.300 -0.132 0.000 2.713 7 Y HA 0.620 5.171 4.550 0.003 0.000 0.335 7 Y C -0.780 174.956 175.900 -0.274 0.000 1.222 7 Y CA -1.931 56.008 58.100 -0.269 0.000 1.061 7 Y CB 1.428 39.840 38.460 -0.080 0.000 1.314 7 Y HN 0.465 nan 8.280 nan 0.000 0.453 8 F N 4.007 123.560 119.950 -0.662 0.000 2.440 8 F HA 0.318 4.847 4.527 0.004 0.000 0.323 8 F C -1.646 173.955 175.800 -0.332 0.000 1.192 8 F CA -1.838 55.847 58.000 -0.524 0.000 1.252 8 F CB 0.009 38.591 39.000 -0.697 0.000 1.214 8 F HN 0.190 nan 8.300 nan 0.000 0.578 9 P HA 0.140 nan 4.420 nan 0.000 0.230 9 P C -0.991 176.326 177.300 0.028 0.000 1.791 9 P CA 0.315 63.442 63.100 0.044 0.000 1.020 9 P CB -0.154 31.570 31.700 0.041 0.000 1.977 10 V N -0.969 118.977 119.914 0.054 0.000 3.232 10 V HA 0.454 4.576 4.120 0.003 0.000 0.303 10 V C 1.252 177.484 176.094 0.230 0.000 1.311 10 V CA -1.185 61.161 62.300 0.078 0.000 1.061 10 V CB 2.218 34.057 31.823 0.027 0.000 1.085 10 V HN -0.028 nan 8.190 nan 0.000 0.447 11 R N 1.256 121.856 120.500 0.167 0.000 2.055 11 R HA 0.298 4.639 4.340 0.003 0.000 0.228 11 R C 1.746 178.227 176.300 0.302 0.000 1.143 11 R CA 1.408 57.628 56.100 0.201 0.000 0.945 11 R CB -0.849 29.491 30.300 0.067 0.000 0.841 11 R HN 1.464 nan 8.270 nan 0.000 0.429 12 G N 1.263 110.221 108.800 0.263 0.000 2.684 12 G HA2 -0.416 3.545 3.960 0.003 0.000 0.342 12 G HA3 -0.416 3.545 3.960 0.003 0.000 0.342 12 G C 0.511 175.530 174.900 0.199 0.000 1.316 12 G CA 0.955 46.237 45.100 0.303 0.000 0.994 12 G HN 0.411 nan 8.290 nan 0.000 0.541 13 R N -0.727 119.872 120.500 0.165 0.000 2.319 13 R HA 0.238 4.580 4.340 0.003 0.000 0.204 13 R C 1.652 177.821 176.300 -0.217 0.000 0.954 13 R CA 0.603 56.690 56.100 -0.022 0.000 1.066 13 R CB -0.376 29.923 30.300 -0.002 0.000 0.991 13 R HN 0.384 nan 8.270 nan 0.000 0.486 14 C N -1.125 118.008 119.300 -0.279 0.000 3.228 14 C HA 0.305 4.766 4.460 0.003 0.000 0.290 14 C C 2.362 177.302 174.990 -0.083 0.000 1.301 14 C CA -0.235 58.603 59.018 -0.300 0.000 1.703 14 C CB 0.160 27.628 27.740 -0.453 0.000 2.141 14 C HN 0.551 nan 8.230 nan 0.000 0.656 15 A N 1.375 124.222 122.820 0.045 0.000 1.883 15 A HA -0.027 4.294 4.320 0.003 0.000 0.217 15 A C 2.357 179.993 177.584 0.087 0.000 1.186 15 A CA 2.254 54.394 52.037 0.172 0.000 0.624 15 A CB -0.889 18.250 19.000 0.232 0.000 0.822 15 A HN 0.551 nan 8.150 nan 0.000 0.444 16 A N 0.199 123.026 122.820 0.012 0.000 1.877 16 A HA -0.011 4.311 4.320 0.003 0.000 0.216 16 A C 2.135 179.613 177.584 -0.176 0.000 1.186 16 A CA 1.811 53.835 52.037 -0.021 0.000 0.620 16 A CB -0.866 18.137 19.000 0.006 0.000 0.822 16 A HN 1.101 nan 8.150 nan 0.000 0.443 17 L N -1.874 119.191 121.223 -0.263 0.000 2.201 17 L HA 0.009 4.351 4.340 0.003 0.000 0.212 17 L C 2.121 178.628 176.870 -0.605 0.000 1.105 17 L CA 1.962 56.533 54.840 -0.448 0.000 0.775 17 L CB -0.654 41.107 42.059 -0.496 0.000 0.913 17 L HN 0.184 nan 8.230 nan 0.000 0.440 18 R N -0.331 119.876 120.500 -0.489 0.000 2.073 18 R HA 0.077 4.419 4.340 0.003 0.000 0.229 18 R C 2.283 178.097 176.300 -0.810 0.000 1.120 18 R CA 1.764 57.462 56.100 -0.671 0.000 0.967 18 R CB -0.435 29.795 30.300 -0.118 0.000 0.862 18 R HN 0.398 nan 8.270 nan 0.000 0.436 19 M N 0.484 119.798 119.600 -0.476 0.000 2.117 19 M HA -0.184 4.297 4.480 0.003 0.000 0.262 19 M C 2.339 178.232 176.300 -0.678 0.000 1.065 19 M CA 1.515 56.566 55.300 -0.415 0.000 1.114 19 M CB -0.301 32.275 32.600 -0.040 0.000 1.361 19 M HN 0.223 nan 8.290 nan 0.000 0.408 20 L N 0.582 121.222 121.223 -0.971 0.000 1.994 20 L HA -0.235 4.106 4.340 0.003 0.000 0.208 20 L C 2.245 178.603 176.870 -0.854 0.000 1.071 20 L CA 1.481 55.459 54.840 -1.437 0.000 0.745 20 L CB -0.213 41.180 42.059 -1.111 0.000 0.892 20 L HN 0.263 nan 8.230 nan 0.000 0.431 21 L N -0.312 120.429 121.223 -0.803 0.000 2.017 21 L HA -0.217 4.124 4.340 0.003 0.000 0.208 21 L C 2.845 179.498 176.870 -0.361 0.000 1.073 21 L CA 1.270 55.712 54.840 -0.663 0.000 0.745 21 L CB -0.887 40.495 42.059 -1.128 0.000 0.894 21 L HN 0.379 nan 8.230 nan 0.000 0.432 22 A N -0.073 122.488 122.820 -0.432 0.000 1.858 22 A HA -0.297 4.025 4.320 0.003 0.000 0.216 22 A C 1.994 179.516 177.584 -0.104 0.000 1.190 22 A CA 2.187 54.129 52.037 -0.158 0.000 0.617 22 A CB -0.749 17.953 19.000 -0.497 0.000 0.827 22 A HN 0.435 nan 8.150 nan 0.000 0.443 23 D N -1.084 119.213 120.400 -0.172 0.000 2.218 23 D HA -0.111 4.531 4.640 0.003 0.000 0.204 23 D C 1.660 177.947 176.300 -0.021 0.000 0.976 23 D CA 0.947 54.928 54.000 -0.032 0.000 0.853 23 D CB -0.002 40.853 40.800 0.092 0.000 0.939 23 D HN 0.300 nan 8.370 nan 0.000 0.481 24 Q N -0.542 119.199 119.800 -0.097 0.000 2.322 24 Q HA 0.207 4.548 4.340 0.003 0.000 0.203 24 Q C 1.198 177.196 176.000 -0.003 0.000 0.923 24 Q CA 0.590 56.363 55.803 -0.050 0.000 0.949 24 Q CB 0.436 29.110 28.738 -0.106 0.000 1.039 24 Q HN 0.381 nan 8.270 nan 0.000 0.496 25 G N 1.388 110.200 108.800 0.018 0.000 2.225 25 G HA2 -0.247 3.715 3.960 0.003 0.000 0.267 25 G HA3 -0.247 3.715 3.960 0.003 0.000 0.267 25 G C 0.116 175.073 174.900 0.095 0.000 1.024 25 G CA 0.191 45.326 45.100 0.057 0.000 0.784 25 G HN 0.216 nan 8.290 nan 0.000 0.507 26 Q N -0.096 119.780 119.800 0.126 0.000 2.260 26 Q HA 0.636 4.978 4.340 0.003 0.000 0.238 26 Q C 0.206 176.419 176.000 0.356 0.000 0.948 26 Q CA -0.126 55.813 55.803 0.227 0.000 0.895 26 Q CB 1.584 30.451 28.738 0.216 0.000 1.218 26 Q HN 0.272 nan 8.270 nan 0.000 0.470 27 S N 1.045 116.958 115.700 0.354 0.000 2.549 27 S HA 0.758 5.229 4.470 0.003 0.000 0.297 27 S C -0.895 174.005 174.600 0.500 0.000 1.115 27 S CA -0.760 57.614 58.200 0.290 0.000 1.059 27 S CB 0.830 64.099 63.200 0.115 0.000 1.046 27 S HN 0.590 nan 8.310 nan 0.000 0.506 28 W N 1.342 122.701 121.300 0.097 0.000 3.066 28 W HA 0.747 5.409 4.660 0.003 0.000 0.330 28 W C -1.677 174.879 176.519 0.062 0.000 1.253 28 W CA -0.978 56.436 57.345 0.115 0.000 1.187 28 W CB 0.570 30.115 29.460 0.141 0.000 1.434 28 W HN 0.479 nan 8.180 nan 0.000 0.572 29 K N 1.672 122.185 120.400 0.188 0.000 2.182 29 K HA 0.401 4.722 4.320 0.003 0.000 0.262 29 K C -0.773 175.930 176.600 0.172 0.000 0.957 29 K CA -0.220 56.096 56.287 0.048 0.000 0.842 29 K CB 1.459 33.982 32.500 0.038 0.000 1.099 29 K HN 0.416 nan 8.250 nan 0.000 0.438 30 E N 3.249 123.503 120.200 0.090 0.000 2.109 30 E HA 0.162 4.514 4.350 0.003 0.000 0.278 30 E C -0.789 175.874 176.600 0.106 0.000 0.954 30 E CA -0.497 56.006 56.400 0.171 0.000 0.779 30 E CB 1.477 31.277 29.700 0.167 0.000 1.093 30 E HN 0.492 nan 8.360 nan 0.000 0.401 31 E N 2.525 122.790 120.200 0.109 0.000 2.063 31 E HA 0.218 4.569 4.350 0.003 0.000 0.265 31 E C -0.459 176.185 176.600 0.074 0.000 0.919 31 E CA -0.615 55.828 56.400 0.072 0.000 0.756 31 E CB 1.657 31.389 29.700 0.053 0.000 1.120 31 E HN 0.169 nan 8.360 nan 0.000 0.414 32 V N 3.431 123.386 119.914 0.068 0.000 2.530 32 V HA 0.113 4.235 4.120 0.003 0.000 0.282 32 V C 0.386 176.507 176.094 0.044 0.000 1.048 32 V CA -0.470 61.865 62.300 0.060 0.000 0.997 32 V CB 1.398 33.260 31.823 0.065 0.000 0.987 32 V HN 0.297 nan 8.190 nan 0.000 0.477 33 V N 5.021 124.940 119.914 0.008 0.000 2.328 33 V HA 0.336 4.458 4.120 0.003 0.000 0.278 33 V C 0.587 176.769 176.094 0.146 0.000 1.021 33 V CA -0.503 61.821 62.300 0.041 0.000 0.838 33 V CB 1.686 33.450 31.823 -0.098 0.000 0.999 33 V HN 1.054 nan 8.190 nan 0.000 0.447 34 T N 1.922 116.573 114.554 0.162 0.000 2.868 34 T HA 0.301 4.653 4.350 0.003 0.000 0.292 34 T C 1.316 176.160 174.700 0.240 0.000 1.028 34 T CA -0.470 61.730 62.100 0.165 0.000 1.059 34 T CB 1.546 70.480 68.868 0.110 0.000 0.991 34 T HN 0.169 nan 8.240 nan 0.000 0.531 35 V N 1.346 121.359 119.914 0.166 0.000 2.392 35 V HA -0.172 3.950 4.120 0.003 0.000 0.249 35 V C 2.802 179.018 176.094 0.204 0.000 1.059 35 V CA 2.390 64.785 62.300 0.158 0.000 1.051 35 V CB -1.084 30.761 31.823 0.037 0.000 0.658 35 V HN 1.087 nan 8.190 nan 0.000 0.455 36 E N 0.036 120.321 120.200 0.141 0.000 2.058 36 E HA -0.240 4.112 4.350 0.003 0.000 0.194 36 E C 2.231 178.914 176.600 0.140 0.000 0.997 36 E CA 1.987 58.456 56.400 0.114 0.000 0.801 36 E CB -0.190 29.556 29.700 0.077 0.000 0.746 36 E HN 0.612 nan 8.360 nan 0.000 0.450 37 T N 0.677 115.332 114.554 0.169 0.000 2.746 37 T HA -0.191 4.161 4.350 0.003 0.000 0.267 37 T C 1.212 176.052 174.700 0.233 0.000 1.039 37 T CA 1.204 63.406 62.100 0.170 0.000 1.142 37 T CB -0.467 68.504 68.868 0.172 0.000 0.866 37 T HN 0.434 nan 8.240 nan 0.000 0.444 38 W N 1.836 123.209 121.300 0.121 0.000 2.358 38 W HA -0.140 4.521 4.660 0.002 0.000 0.303 38 W C 1.975 178.551 176.519 0.096 0.000 1.208 38 W CA 1.050 58.489 57.345 0.156 0.000 1.274 38 W CB -0.149 29.500 29.460 0.315 0.000 1.138 38 W HN 0.377 nan 8.180 nan 0.000 0.515 39 Q N -0.087 119.807 119.800 0.157 0.000 2.364 39 Q HA -0.220 4.122 4.340 0.003 0.000 0.207 39 Q C 2.030 178.004 176.000 -0.044 0.000 0.970 39 Q CA 1.062 56.878 55.803 0.021 0.000 0.888 39 Q CB -0.374 28.404 28.738 0.067 0.000 0.951 39 Q HN 0.245 nan 8.270 nan 0.000 0.469 40 E N 0.107 120.294 120.200 -0.023 0.000 2.118 40 E HA -0.195 4.157 4.350 0.003 0.000 0.195 40 E C 1.415 177.957 176.600 -0.096 0.000 0.992 40 E CA 1.551 57.928 56.400 -0.037 0.000 0.804 40 E CB 0.000 29.697 29.700 -0.006 0.000 0.741 40 E HN 0.463 nan 8.360 nan 0.000 0.458 41 G N -0.229 108.459 108.800 -0.187 0.000 2.308 41 G HA2 -0.386 3.575 3.960 0.003 0.000 0.221 41 G HA3 -0.386 3.575 3.960 0.003 0.000 0.221 41 G C 1.347 176.112 174.900 -0.224 0.000 1.032 41 G CA 1.361 46.311 45.100 -0.250 0.000 0.623 41 G HN 0.516 nan 8.290 nan 0.000 0.506 42 S N 0.557 116.176 115.700 -0.136 0.000 2.356 42 S HA 0.021 4.493 4.470 0.003 0.000 0.223 42 S C 2.309 176.852 174.600 -0.095 0.000 1.032 42 S CA 1.992 60.136 58.200 -0.094 0.000 1.005 42 S CB -0.328 62.844 63.200 -0.046 0.000 0.867 42 S HN 1.192 nan 8.310 nan 0.000 0.449 43 L N 2.033 123.206 121.223 -0.084 0.000 2.017 43 L HA 0.036 4.377 4.340 0.003 0.000 0.208 43 L C 2.583 179.396 176.870 -0.094 0.000 1.073 43 L CA 2.151 56.985 54.840 -0.011 0.000 0.745 43 L CB -0.946 41.188 42.059 0.124 0.000 0.894 43 L HN 0.382 nan 8.230 nan 0.000 0.432 44 K N -0.628 119.493 120.400 -0.465 0.000 2.044 44 K HA -0.221 4.101 4.320 0.003 0.000 0.210 44 K C 1.932 178.388 176.600 -0.241 0.000 1.049 44 K CA 1.621 57.518 56.287 -0.650 0.000 0.927 44 K CB -0.318 31.453 32.500 -1.216 0.000 0.713 44 K HN 0.472 nan 8.250 nan 0.000 0.443 45 A N 0.708 123.400 122.820 -0.213 0.000 2.019 45 A HA -0.130 4.192 4.320 0.003 0.000 0.219 45 A C 1.990 179.521 177.584 -0.089 0.000 1.164 45 A CA 2.028 53.988 52.037 -0.128 0.000 0.644 45 A CB -0.497 18.436 19.000 -0.112 0.000 0.805 45 A HN 0.568 nan 8.150 nan 0.000 0.449 46 S N -1.917 113.746 115.700 -0.062 0.000 2.528 46 S HA 0.058 4.530 4.470 0.003 0.000 0.219 46 S C 0.594 175.175 174.600 -0.032 0.000 0.985 46 S CA 0.097 58.282 58.200 -0.025 0.000 0.914 46 S CB -0.996 62.216 63.200 0.020 0.000 0.776 46 S HN 0.420 nan 8.310 nan 0.000 0.526 47 C N 2.536 121.801 119.300 -0.058 0.000 2.514 47 C HA 0.390 4.852 4.460 0.003 0.000 0.392 47 C C 1.870 176.541 174.990 -0.531 0.000 1.294 47 C CA -0.752 58.115 59.018 -0.252 0.000 1.957 47 C CB 0.144 27.906 27.740 0.036 0.000 2.541 47 C HN 0.629 nan 8.230 nan 0.000 0.569 48 L N 3.451 124.000 121.223 -1.123 0.000 1.997 48 L HA -0.181 4.161 4.340 0.003 0.000 0.216 48 L C 1.253 177.716 176.870 -0.679 0.000 1.074 48 L CA 2.347 56.662 54.840 -0.876 0.000 0.763 48 L CB -0.548 40.865 42.059 -1.076 0.000 0.890 48 L HN 0.794 nan 8.230 nan 0.000 0.434 49 Y N -0.357 119.773 120.300 -0.282 0.000 2.658 49 Y HA 0.479 5.031 4.550 0.003 0.000 0.276 49 Y C 1.588 177.477 175.900 -0.019 0.000 1.167 49 Y CA -0.283 57.759 58.100 -0.096 0.000 1.230 49 Y CB -0.186 38.252 38.460 -0.037 0.000 1.144 49 Y HN 0.246 nan 8.280 nan 0.000 0.529 50 G N 0.569 109.404 108.800 0.059 0.000 2.203 50 G HA2 -0.265 3.696 3.960 0.003 0.000 0.263 50 G HA3 -0.265 3.696 3.960 0.003 0.000 0.263 50 G C 0.013 175.145 174.900 0.388 0.000 1.012 50 G CA 0.404 45.594 45.100 0.149 0.000 0.749 50 G HN 0.434 nan 8.290 nan 0.000 0.512 51 Q N -1.650 118.378 119.800 0.380 0.000 2.553 51 Q HA 0.773 5.115 4.340 0.003 0.000 0.293 51 Q C -0.286 175.911 176.000 0.329 0.000 1.038 51 Q CA -1.028 55.026 55.803 0.417 0.000 0.777 51 Q CB 1.824 30.735 28.738 0.289 0.000 1.487 51 Q HN 0.218 nan 8.270 nan 0.000 0.426 52 L N 1.460 122.770 121.223 0.146 0.000 2.313 52 L HA 0.629 4.970 4.340 0.003 0.000 0.268 52 L C -2.142 174.869 176.870 0.236 0.000 1.010 52 L CA -2.072 52.836 54.840 0.114 0.000 0.814 52 L CB 1.463 43.346 42.059 -0.293 0.000 1.304 52 L HN 0.450 nan 8.230 nan 0.000 0.441 53 P HA 0.113 nan 4.420 nan 0.000 0.272 53 P C -1.508 175.864 177.300 0.120 0.000 1.223 53 P CA -0.377 62.756 63.100 0.055 0.000 0.784 53 P CB 1.304 32.862 31.700 -0.238 0.000 0.923 54 K N 1.768 122.213 120.400 0.075 0.000 2.270 54 K HA 0.503 4.824 4.320 0.003 0.000 0.255 54 K C -1.870 174.715 176.600 -0.025 0.000 0.936 54 K CA -0.718 55.521 56.287 -0.081 0.000 0.809 54 K CB 1.049 33.548 32.500 -0.001 0.000 1.131 54 K HN 0.345 nan 8.250 nan 0.000 0.427 55 F N 2.776 122.545 119.950 -0.302 0.000 2.547 55 F HA 0.318 4.846 4.527 0.003 0.000 0.316 55 F C -1.083 174.614 175.800 -0.171 0.000 1.121 55 F CA -0.493 57.394 58.000 -0.187 0.000 0.911 55 F CB 2.177 41.068 39.000 -0.181 0.000 1.179 55 F HN 0.517 nan 8.300 nan 0.000 0.443 56 Q N 4.066 123.506 119.800 -0.599 0.000 2.322 56 Q HA 0.335 4.677 4.340 0.003 0.000 0.265 56 Q C -1.837 173.852 176.000 -0.518 0.000 0.985 56 Q CA -0.374 55.181 55.803 -0.412 0.000 0.849 56 Q CB 1.447 30.032 28.738 -0.255 0.000 1.274 56 Q HN 0.554 nan 8.270 nan 0.000 0.449 57 D N 3.415 123.674 120.400 -0.235 0.000 2.420 57 D HA 0.483 5.124 4.640 0.003 0.000 0.255 57 D C 0.529 176.787 176.300 -0.070 0.000 1.185 57 D CA 0.759 54.719 54.000 -0.067 0.000 0.904 57 D CB 0.474 41.430 40.800 0.260 0.000 1.102 57 D HN 0.698 nan 8.370 nan 0.000 0.534 58 G N 4.808 113.537 108.800 -0.118 0.000 2.596 58 G HA2 -0.334 3.627 3.960 0.003 0.000 0.304 58 G HA3 -0.334 3.627 3.960 0.003 0.000 0.304 58 G C 0.659 175.516 174.900 -0.072 0.000 1.189 58 G CA 0.651 45.697 45.100 -0.089 0.000 0.986 58 G HN 0.607 nan 8.290 nan 0.000 0.548 59 D N 0.530 120.900 120.400 -0.049 0.000 2.349 59 D HA 0.285 4.927 4.640 0.003 0.000 0.214 59 D C 0.997 177.272 176.300 -0.042 0.000 1.063 59 D CA 0.126 54.100 54.000 -0.042 0.000 0.847 59 D CB 0.266 41.049 40.800 -0.028 0.000 0.933 59 D HN 0.490 nan 8.370 nan 0.000 0.513 60 L N 1.324 122.519 121.223 -0.048 0.000 2.292 60 L HA 0.399 4.740 4.340 0.003 0.000 0.284 60 L C -0.739 176.077 176.870 -0.090 0.000 1.065 60 L CA 0.152 54.957 54.840 -0.057 0.000 0.806 60 L CB 1.757 43.782 42.059 -0.057 0.000 1.175 60 L HN -0.240 nan 8.230 nan 0.000 0.431 61 T N 6.503 121.002 114.554 -0.092 0.000 2.779 61 T HA 0.633 4.985 4.350 0.003 0.000 0.280 61 T C -0.342 174.248 174.700 -0.183 0.000 0.987 61 T CA -0.331 61.678 62.100 -0.153 0.000 0.966 61 T CB 0.798 69.592 68.868 -0.124 0.000 0.933 61 T HN 0.452 nan 8.240 nan 0.000 0.442 62 L N 2.699 123.771 121.223 -0.252 0.000 2.323 62 L HA 0.724 5.066 4.340 0.003 0.000 0.265 62 L C -1.235 175.378 176.870 -0.428 0.000 1.012 62 L CA -1.187 53.533 54.840 -0.200 0.000 0.820 62 L CB 1.777 43.786 42.059 -0.082 0.000 1.334 62 L HN 0.600 nan 8.230 nan 0.000 0.427 63 Y N -0.582 119.762 120.300 0.073 0.000 2.638 63 Y HA 0.521 5.072 4.550 0.003 0.000 0.339 63 Y C -0.841 175.122 175.900 0.104 0.000 1.084 63 Y CA -0.820 57.346 58.100 0.110 0.000 1.068 63 Y CB 1.714 40.267 38.460 0.155 0.000 1.294 63 Y HN 0.422 nan 8.280 nan 0.000 0.480 64 Q N 0.163 120.116 119.800 0.256 0.000 2.554 64 Q HA -0.122 4.219 4.340 0.003 0.000 0.224 64 Q C 0.834 176.827 176.000 -0.011 0.000 1.291 64 Q CA 0.552 56.424 55.803 0.115 0.000 0.526 64 Q CB -0.910 27.897 28.738 0.115 0.000 0.663 64 Q HN 0.997 nan 8.270 nan 0.000 0.319 65 S N 1.278 116.950 115.700 -0.047 0.000 2.374 65 S HA -0.201 4.271 4.470 0.003 0.000 0.227 65 S C 1.148 175.655 174.600 -0.155 0.000 1.037 65 S CA 1.584 59.706 58.200 -0.130 0.000 1.024 65 S CB 0.024 63.157 63.200 -0.112 0.000 0.861 65 S HN 0.638 nan 8.310 nan 0.000 0.456 66 N N 1.037 119.676 118.700 -0.103 0.000 2.396 66 N HA 0.008 4.750 4.740 0.003 0.000 0.180 66 N C 1.597 176.993 175.510 -0.190 0.000 1.028 66 N CA 1.421 54.395 53.050 -0.126 0.000 0.893 66 N CB -0.695 37.761 38.487 -0.051 0.000 0.967 66 N HN 0.512 nan 8.380 nan 0.000 0.440 67 T N 1.618 116.093 114.554 -0.131 0.000 2.857 67 T HA 0.091 4.443 4.350 0.003 0.000 0.266 67 T C 2.106 176.692 174.700 -0.190 0.000 1.048 67 T CA 0.444 62.474 62.100 -0.117 0.000 1.139 67 T CB 0.063 68.914 68.868 -0.028 0.000 0.874 67 T HN 0.156 nan 8.240 nan 0.000 0.455 68 I N 0.709 121.118 120.570 -0.268 0.000 2.226 68 I HA -0.123 4.048 4.170 0.003 0.000 0.245 68 I C 2.236 178.068 176.117 -0.475 0.000 1.100 68 I CA 1.138 62.166 61.300 -0.453 0.000 1.374 68 I CB -0.378 37.225 38.000 -0.662 0.000 1.057 68 I HN 0.194 nan 8.210 nan 0.000 0.413 69 L N 0.194 121.146 121.223 -0.452 0.000 2.046 69 L HA -0.205 4.137 4.340 0.003 0.000 0.208 69 L C 2.794 179.180 176.870 -0.807 0.000 1.077 69 L CA 1.484 56.016 54.840 -0.513 0.000 0.747 69 L CB -0.514 41.324 42.059 -0.370 0.000 0.896 69 L HN 0.174 nan 8.230 nan 0.000 0.432 70 R N -1.355 118.628 120.500 -0.863 0.000 2.115 70 R HA -0.185 4.156 4.340 0.003 0.000 0.230 70 R C 2.283 178.396 176.300 -0.311 0.000 1.111 70 R CA 1.250 56.820 56.100 -0.883 0.000 0.976 70 R CB -0.397 29.618 30.300 -0.474 0.000 0.870 70 R HN 0.387 nan 8.270 nan 0.000 0.445 71 H N 0.976 119.871 119.070 -0.291 0.000 2.326 71 H HA -0.024 4.533 4.556 0.003 0.000 0.301 71 H C 1.866 177.117 175.328 -0.128 0.000 1.081 71 H CA 1.566 57.528 56.048 -0.144 0.000 1.334 71 H CB -0.189 29.496 29.762 -0.128 0.000 1.385 71 H HN 0.035 nan 8.280 nan 0.000 0.504 72 L N -0.574 120.440 121.223 -0.349 0.000 2.093 72 L HA -0.045 4.297 4.340 0.003 0.000 0.208 72 L C 2.801 179.538 176.870 -0.222 0.000 1.085 72 L CA 1.061 55.682 54.840 -0.364 0.000 0.755 72 L CB -0.706 41.095 42.059 -0.430 0.000 0.904 72 L HN 0.503 nan 8.230 nan 0.000 0.435 73 G N -0.333 108.357 108.800 -0.184 0.000 2.402 73 G HA2 -0.265 3.697 3.960 0.003 0.000 0.216 73 G HA3 -0.265 3.697 3.960 0.003 0.000 0.216 73 G C 1.753 176.744 174.900 0.152 0.000 1.162 73 G CA 0.575 45.695 45.100 0.033 0.000 0.777 73 G HN 0.239 nan 8.290 nan 0.000 0.539 74 R N 0.297 120.892 120.500 0.159 0.000 2.066 74 R HA -0.087 4.254 4.340 0.003 0.000 0.232 74 R C 2.846 179.159 176.300 0.022 0.000 1.131 74 R CA 2.053 58.252 56.100 0.165 0.000 0.955 74 R CB -0.514 29.862 30.300 0.128 0.000 0.851 74 R HN 0.470 nan 8.270 nan 0.000 0.432 75 T N -1.773 112.727 114.554 -0.091 0.000 3.023 75 T HA 0.033 4.384 4.350 0.003 0.000 0.266 75 T C 1.652 176.328 174.700 -0.040 0.000 1.093 75 T CA 0.619 62.663 62.100 -0.093 0.000 1.129 75 T CB 0.066 68.811 68.868 -0.205 0.000 0.899 75 T HN 0.210 nan 8.240 nan 0.000 0.491 76 L N 0.527 121.728 121.223 -0.036 0.000 2.728 76 L HA 0.446 4.788 4.340 0.003 0.000 0.238 76 L C 1.568 178.445 176.870 0.011 0.000 1.143 76 L CA 0.075 54.908 54.840 -0.012 0.000 0.937 76 L CB -0.138 41.900 42.059 -0.036 0.000 1.225 76 L HN 0.523 nan 8.230 nan 0.000 0.507 77 G N 1.526 110.346 108.800 0.033 0.000 2.256 77 G HA2 -0.263 3.699 3.960 0.003 0.000 0.272 77 G HA3 -0.263 3.699 3.960 0.003 0.000 0.272 77 G C 0.113 175.048 174.900 0.058 0.000 1.076 77 G CA -0.002 45.127 45.100 0.049 0.000 0.882 77 G HN 0.338 nan 8.290 nan 0.000 0.497 78 L N -0.890 120.394 121.223 0.102 0.000 3.096 78 L HA 0.431 4.773 4.340 0.003 0.000 0.272 78 L C 0.137 177.118 176.870 0.185 0.000 1.311 78 L CA -0.671 54.222 54.840 0.089 0.000 0.943 78 L CB 0.355 42.471 42.059 0.096 0.000 1.348 78 L HN 0.172 nan 8.230 nan 0.000 0.562 79 Y N 1.193 121.536 120.300 0.071 0.000 2.720 79 Y HA 0.527 5.078 4.550 0.003 0.000 0.264 79 Y C 0.741 176.661 175.900 0.033 0.000 0.989 79 Y CA -0.632 57.536 58.100 0.113 0.000 1.100 79 Y CB 0.785 39.352 38.460 0.179 0.000 1.196 79 Y HN 0.360 nan 8.280 nan 0.000 0.631 80 G N 1.611 110.513 108.800 0.169 0.000 2.733 80 G HA2 -0.280 3.681 3.960 0.003 0.000 0.686 80 G HA3 -0.280 3.681 3.960 0.003 0.000 0.686 80 G C 0.652 175.588 174.900 0.061 0.000 1.373 80 G CA -0.124 45.032 45.100 0.094 0.000 0.838 80 G HN 0.518 nan 8.290 nan 0.000 0.588 81 K N -0.304 120.117 120.400 0.035 0.000 2.305 81 K HA 0.253 4.574 4.320 0.003 0.000 0.199 81 K C 0.581 177.189 176.600 0.014 0.000 1.047 81 K CA 1.507 57.807 56.287 0.022 0.000 0.976 81 K CB 0.179 32.691 32.500 0.019 0.000 0.765 81 K HN 0.852 nan 8.250 nan 0.000 0.474 82 D N -1.166 119.242 120.400 0.013 0.000 2.759 82 D HA 0.022 4.663 4.640 0.003 0.000 0.321 82 D C 0.334 176.630 176.300 -0.006 0.000 1.267 82 D CA -0.833 53.167 54.000 0.000 0.000 0.933 82 D CB 0.627 41.429 40.800 0.002 0.000 1.431 82 D HN -0.110 nan 8.370 nan 0.000 0.504 83 Q N -0.817 118.973 119.800 -0.016 0.000 2.170 83 Q HA -0.214 4.127 4.340 0.003 0.000 0.203 83 Q C 1.742 177.741 176.000 -0.000 0.000 0.976 83 Q CA 1.531 57.320 55.803 -0.022 0.000 0.858 83 Q CB -0.015 28.708 28.738 -0.024 0.000 0.907 83 Q HN 0.603 nan 8.270 nan 0.000 0.433 84 Q N 1.036 120.839 119.800 0.006 0.000 2.046 84 Q HA -0.182 4.159 4.340 0.003 0.000 0.200 84 Q C 1.682 177.697 176.000 0.025 0.000 0.975 84 Q CA 1.209 57.020 55.803 0.013 0.000 0.836 84 Q CB 0.192 28.936 28.738 0.009 0.000 0.896 84 Q HN 0.367 nan 8.270 nan 0.000 0.428 85 E N -0.073 120.144 120.200 0.028 0.000 2.150 85 E HA -0.178 4.174 4.350 0.003 0.000 0.193 85 E C 1.916 178.562 176.600 0.078 0.000 0.985 85 E CA 0.743 57.167 56.400 0.040 0.000 0.814 85 E CB -0.096 29.626 29.700 0.037 0.000 0.752 85 E HN 0.482 nan 8.360 nan 0.000 0.466 86 A N 1.663 124.539 122.820 0.094 0.000 1.902 86 A HA -0.141 4.180 4.320 0.003 0.000 0.217 86 A C 2.409 180.120 177.584 0.212 0.000 1.181 86 A CA 1.741 53.892 52.037 0.191 0.000 0.623 86 A CB -0.542 18.444 19.000 -0.023 0.000 0.818 86 A HN 0.292 nan 8.150 nan 0.000 0.443 87 A N -0.287 122.597 122.820 0.106 0.000 1.930 87 A HA -0.005 4.316 4.320 0.003 0.000 0.217 87 A C 2.145 179.776 177.584 0.078 0.000 1.175 87 A CA 1.428 53.521 52.037 0.093 0.000 0.627 87 A CB -0.565 18.465 19.000 0.050 0.000 0.815 87 A HN 0.478 nan 8.150 nan 0.000 0.443 88 L N -0.573 120.681 121.223 0.052 0.000 2.093 88 L HA -0.138 4.203 4.340 0.003 0.000 0.208 88 L C 2.472 179.342 176.870 0.001 0.000 1.085 88 L CA 0.864 55.716 54.840 0.020 0.000 0.755 88 L CB -0.603 41.461 42.059 0.007 0.000 0.904 88 L HN 0.231 nan 8.230 nan 0.000 0.435 89 V N -0.205 119.709 119.914 0.000 0.000 2.343 89 V HA -0.283 3.839 4.120 0.003 0.000 0.247 89 V C 2.124 178.153 176.094 -0.109 0.000 1.051 89 V CA 1.843 64.059 62.300 -0.139 0.000 1.036 89 V CB -0.478 31.219 31.823 -0.209 0.000 0.654 89 V HN 0.429 nan 8.190 nan 0.000 0.451 90 D N -0.648 119.804 120.400 0.086 0.000 2.117 90 D HA -0.188 4.454 4.640 0.003 0.000 0.198 90 D C 2.054 178.405 176.300 0.085 0.000 0.982 90 D CA 1.441 55.532 54.000 0.151 0.000 0.828 90 D CB -0.224 40.704 40.800 0.213 0.000 0.967 90 D HN 0.389 nan 8.370 nan 0.000 0.464 91 M N 0.367 120.000 119.600 0.055 0.000 2.108 91 M HA -0.169 4.313 4.480 0.003 0.000 0.261 91 M C 1.897 178.221 176.300 0.041 0.000 1.066 91 M CA 1.178 56.499 55.300 0.036 0.000 1.107 91 M CB 0.142 32.750 32.600 0.013 0.000 1.356 91 M HN -0.151 nan 8.290 nan 0.000 0.406 92 V N 0.686 120.619 119.914 0.032 0.000 2.307 92 V HA -0.264 3.858 4.120 0.003 0.000 0.245 92 V C 1.979 178.142 176.094 0.114 0.000 1.045 92 V CA 2.234 64.589 62.300 0.092 0.000 1.024 92 V CB -1.082 30.754 31.823 0.021 0.000 0.651 92 V HN 0.563 nan 8.190 nan 0.000 0.449 93 N N 0.261 118.980 118.700 0.032 0.000 2.166 93 N HA -0.178 4.563 4.740 0.003 0.000 0.186 93 N C 1.464 177.041 175.510 0.112 0.000 1.019 93 N CA 1.445 54.538 53.050 0.073 0.000 0.856 93 N CB -0.170 38.414 38.487 0.162 0.000 0.993 93 N HN 0.420 nan 8.380 nan 0.000 0.426 94 D N -0.972 119.492 120.400 0.107 0.000 2.144 94 D HA -0.053 4.588 4.640 0.003 0.000 0.199 94 D C 1.826 178.192 176.300 0.109 0.000 0.984 94 D CA 1.177 55.234 54.000 0.096 0.000 0.834 94 D CB -0.732 40.113 40.800 0.076 0.000 0.955 94 D HN 0.433 nan 8.370 nan 0.000 0.465 95 G N 0.452 109.337 108.800 0.141 0.000 2.408 95 G HA2 -0.167 3.794 3.960 0.003 0.000 0.217 95 G HA3 -0.167 3.794 3.960 0.003 0.000 0.217 95 G C 1.844 176.942 174.900 0.330 0.000 1.150 95 G CA 0.507 45.726 45.100 0.197 0.000 0.776 95 G HN 0.225 nan 8.290 nan 0.000 0.542 96 V N 0.842 120.915 119.914 0.266 0.000 2.358 96 V HA -0.144 3.977 4.120 0.003 0.000 0.246 96 V C 2.671 178.828 176.094 0.105 0.000 1.047 96 V CA 2.271 64.628 62.300 0.095 0.000 1.035 96 V CB -0.229 31.569 31.823 -0.042 0.000 0.658 96 V HN 0.478 nan 8.190 nan 0.000 0.452 97 E N 0.739 121.003 120.200 0.106 0.000 2.085 97 E HA -0.242 4.110 4.350 0.003 0.000 0.194 97 E C 1.763 178.433 176.600 0.117 0.000 0.994 97 E CA 1.835 58.294 56.400 0.099 0.000 0.801 97 E CB -0.407 29.342 29.700 0.082 0.000 0.743 97 E HN 0.586 nan 8.360 nan 0.000 0.453 98 D N -0.275 120.196 120.400 0.119 0.000 2.104 98 D HA -0.166 4.475 4.640 0.003 0.000 0.194 98 D C 1.865 178.255 176.300 0.150 0.000 0.994 98 D CA 1.161 55.230 54.000 0.116 0.000 0.830 98 D CB -0.415 40.440 40.800 0.093 0.000 0.959 98 D HN 0.231 nan 8.370 nan 0.000 0.452 99 L N 0.802 122.130 121.223 0.174 0.000 2.093 99 L HA -0.047 4.295 4.340 0.003 0.000 0.208 99 L C 2.182 179.230 176.870 0.297 0.000 1.085 99 L CA 1.509 56.476 54.840 0.212 0.000 0.755 99 L CB -0.405 41.760 42.059 0.175 0.000 0.904 99 L HN -0.116 nan 8.230 nan 0.000 0.435 100 R N -1.410 119.234 120.500 0.239 0.000 2.096 100 R HA -0.180 4.162 4.340 0.003 0.000 0.235 100 R C 2.295 178.776 176.300 0.303 0.000 1.127 100 R CA 1.861 58.125 56.100 0.273 0.000 0.968 100 R CB -0.578 29.827 30.300 0.175 0.000 0.861 100 R HN 0.507 nan 8.270 nan 0.000 0.440 101 C N 0.623 120.057 119.300 0.224 0.000 2.435 101 C HA 0.000 4.462 4.460 0.003 0.000 0.279 101 C C 2.362 177.485 174.990 0.222 0.000 1.321 101 C CA 0.657 59.790 59.018 0.190 0.000 1.752 101 C CB -0.534 27.285 27.740 0.132 0.000 1.959 101 C HN 0.502 nan 8.230 nan 0.000 0.500 102 K N -0.393 120.172 120.400 0.274 0.000 2.057 102 K HA -0.160 4.162 4.320 0.003 0.000 0.206 102 K C 1.957 178.808 176.600 0.417 0.000 1.050 102 K CA 1.492 57.980 56.287 0.334 0.000 0.935 102 K CB -0.401 32.312 32.500 0.356 0.000 0.715 102 K HN 0.610 nan 8.250 nan 0.000 0.439 103 Y N 1.896 122.396 120.300 0.334 0.000 2.145 103 Y HA -0.203 4.350 4.550 0.004 0.000 0.286 103 Y C 1.849 177.777 175.900 0.047 0.000 1.145 103 Y CA 1.335 59.512 58.100 0.129 0.000 1.148 103 Y CB -0.218 38.335 38.460 0.154 0.000 0.981 103 Y HN -0.059 nan 8.280 nan 0.000 0.507 104 I N -0.839 119.822 120.570 0.151 0.000 2.226 104 I HA -0.336 3.835 4.170 0.003 0.000 0.245 104 I C 2.786 178.986 176.117 0.139 0.000 1.100 104 I CA 1.719 63.112 61.300 0.155 0.000 1.374 104 I CB -0.637 37.510 38.000 0.244 0.000 1.057 104 I HN 0.261 nan 8.210 nan 0.000 0.413 105 S N 0.878 116.645 115.700 0.113 0.000 2.382 105 S HA -0.195 4.277 4.470 0.003 0.000 0.228 105 S C 1.980 176.605 174.600 0.041 0.000 1.027 105 S CA 1.378 59.638 58.200 0.101 0.000 0.991 105 S CB -0.305 62.964 63.200 0.116 0.000 0.823 105 S HN 0.336 nan 8.310 nan 0.000 0.469 106 L N 2.708 123.903 121.223 -0.046 0.000 1.976 106 L HA 0.026 4.367 4.340 0.003 0.000 0.209 106 L C 2.194 178.982 176.870 -0.137 0.000 1.071 106 L CA 2.316 57.087 54.840 -0.115 0.000 0.746 106 L CB -0.866 40.988 42.059 -0.342 0.000 0.890 106 L HN 0.616 nan 8.230 nan 0.000 0.432 107 I N -3.642 116.695 120.570 -0.388 0.000 2.454 107 I HA -0.233 3.939 4.170 0.003 0.000 0.254 107 I C 1.703 177.499 176.117 -0.535 0.000 1.156 107 I CA 1.520 62.475 61.300 -0.575 0.000 1.433 107 I CB -0.643 36.760 38.000 -0.995 0.000 1.082 107 I HN 0.230 nan 8.210 nan 0.000 0.432 108 Y N 1.534 121.736 120.300 -0.163 0.000 2.497 108 Y HA 0.080 4.631 4.550 0.002 0.000 0.265 108 Y C 2.491 178.361 175.900 -0.051 0.000 1.111 108 Y CA 0.978 59.016 58.100 -0.103 0.000 1.288 108 Y CB 0.246 38.653 38.460 -0.088 0.000 1.082 108 Y HN 0.360 nan 8.280 nan 0.000 0.536 109 T N -4.295 110.314 114.554 0.093 0.000 3.016 109 T HA 0.198 4.550 4.350 0.003 0.000 0.271 109 T C 0.419 175.148 174.700 0.048 0.000 0.968 109 T CA -0.056 62.086 62.100 0.070 0.000 0.891 109 T CB -0.212 68.698 68.868 0.070 0.000 1.149 109 T HN 0.250 nan 8.240 nan 0.000 0.524 110 N N -0.401 118.325 118.700 0.043 0.000 2.704 110 N HA 0.084 4.825 4.740 0.003 0.000 0.226 110 N C -0.389 175.140 175.510 0.032 0.000 1.368 110 N CA -0.186 52.885 53.050 0.035 0.000 1.385 110 N CB 0.305 38.812 38.487 0.033 0.000 1.500 110 N HN 0.129 nan 8.380 nan 0.000 0.580 111 Y N 1.482 121.719 120.300 -0.105 0.000 2.079 111 Y HA -0.116 4.436 4.550 0.002 0.000 0.267 111 Y C 2.245 178.090 175.900 -0.092 0.000 1.104 111 Y CA 2.192 60.206 58.100 -0.143 0.000 1.086 111 Y CB -0.306 38.042 38.460 -0.186 0.000 0.989 111 Y HN 0.267 nan 8.280 nan 0.000 0.477 112 E N 0.157 120.221 120.200 -0.226 0.000 2.086 112 E HA -0.253 4.099 4.350 0.003 0.000 0.200 112 E C 2.157 178.633 176.600 -0.206 0.000 1.012 112 E CA 1.937 58.167 56.400 -0.283 0.000 0.812 112 E CB -0.691 28.963 29.700 -0.077 0.000 0.743 112 E HN 0.551 nan 8.360 nan 0.000 0.453 113 A N -0.929 121.825 122.820 -0.110 0.000 2.016 113 A HA 0.114 4.435 4.320 0.003 0.000 0.217 113 A C 2.218 179.765 177.584 -0.062 0.000 1.162 113 A CA 1.389 53.385 52.037 -0.068 0.000 0.662 113 A CB -0.377 18.605 19.000 -0.029 0.000 0.812 113 A HN 0.339 nan 8.150 nan 0.000 0.450 114 G N -0.867 107.891 108.800 -0.070 0.000 2.921 114 G HA2 0.028 3.989 3.960 0.003 0.000 0.213 114 G HA3 0.028 3.989 3.960 0.003 0.000 0.213 114 G C 1.344 176.230 174.900 -0.023 0.000 1.143 114 G CA 0.656 45.745 45.100 -0.019 0.000 0.764 114 G HN 0.507 nan 8.290 nan 0.000 0.542 115 K N 0.989 121.288 120.400 -0.168 0.000 2.059 115 K HA -0.197 4.125 4.320 0.003 0.000 0.212 115 K C 1.770 178.360 176.600 -0.016 0.000 1.050 115 K CA 1.965 58.136 56.287 -0.193 0.000 0.927 115 K CB -0.142 32.065 32.500 -0.488 0.000 0.714 115 K HN 0.144 nan 8.250 nan 0.000 0.447 116 D N 0.852 121.233 120.400 -0.031 0.000 2.097 116 D HA -0.163 4.478 4.640 0.003 0.000 0.195 116 D C 1.657 177.994 176.300 0.061 0.000 0.989 116 D CA 1.258 55.268 54.000 0.015 0.000 0.827 116 D CB -0.324 40.472 40.800 -0.007 0.000 0.966 116 D HN 0.345 nan 8.370 nan 0.000 0.456 117 D N -0.237 120.201 120.400 0.064 0.000 2.144 117 D HA -0.157 4.485 4.640 0.003 0.000 0.199 117 D C 1.973 178.341 176.300 0.113 0.000 0.984 117 D CA 0.551 54.594 54.000 0.072 0.000 0.834 117 D CB -0.308 40.528 40.800 0.060 0.000 0.955 117 D HN 0.290 nan 8.370 nan 0.000 0.465 118 Y N 1.845 122.166 120.300 0.036 0.000 2.145 118 Y HA -0.215 4.336 4.550 0.002 0.000 0.286 118 Y C 2.286 178.245 175.900 0.098 0.000 1.145 118 Y CA 1.102 59.247 58.100 0.075 0.000 1.148 118 Y CB -0.340 38.172 38.460 0.087 0.000 0.981 118 Y HN -0.240 nan 8.280 nan 0.000 0.507 119 V N 0.793 120.906 119.914 0.332 0.000 2.407 119 V HA -0.317 3.805 4.120 0.003 0.000 0.248 119 V C 2.148 178.314 176.094 0.120 0.000 1.055 119 V CA 2.280 64.728 62.300 0.246 0.000 1.049 119 V CB -0.580 31.358 31.823 0.193 0.000 0.662 119 V HN 0.364 nan 8.190 nan 0.000 0.455 120 K N 0.440 120.889 120.400 0.082 0.000 2.148 120 K HA -0.044 4.277 4.320 0.003 0.000 0.204 120 K C 2.080 178.693 176.600 0.022 0.000 1.050 120 K CA 1.427 57.742 56.287 0.048 0.000 0.942 120 K CB -0.290 32.232 32.500 0.037 0.000 0.724 120 K HN 0.482 nan 8.250 nan 0.000 0.446 121 A N 0.862 123.671 122.820 -0.019 0.000 2.178 121 A HA 0.004 4.326 4.320 0.003 0.000 0.211 121 A C 1.866 179.392 177.584 -0.097 0.000 1.157 121 A CA 0.213 52.212 52.037 -0.065 0.000 0.780 121 A CB -0.180 18.756 19.000 -0.107 0.000 0.828 121 A HN 0.156 nan 8.150 nan 0.000 0.476 122 L N 0.783 121.956 121.223 -0.083 0.000 2.042 122 L HA -0.060 4.281 4.340 0.003 0.000 0.210 122 L C -0.802 176.078 176.870 0.018 0.000 1.076 122 L CA 2.365 57.171 54.840 -0.057 0.000 0.749 122 L CB -1.214 40.898 42.059 0.087 0.000 0.893 122 L HN 0.142 nan 8.230 nan 0.000 0.432 123 P HA -0.130 nan 4.420 nan 0.000 0.216 123 P C 1.569 178.972 177.300 0.172 0.000 1.153 123 P CA 1.876 65.142 63.100 0.277 0.000 0.858 123 P CB -0.385 31.461 31.700 0.244 0.000 0.789 124 G N -0.712 108.125 108.800 0.062 0.000 2.443 124 G HA2 -0.214 3.747 3.960 0.003 0.000 0.219 124 G HA3 -0.214 3.747 3.960 0.003 0.000 0.219 124 G C 1.510 176.374 174.900 -0.059 0.000 1.131 124 G CA 0.460 45.565 45.100 0.008 0.000 0.775 124 G HN 0.234 nan 8.290 nan 0.000 0.547 125 Q N -0.337 119.414 119.800 -0.082 0.000 2.331 125 Q HA 0.227 4.568 4.340 0.003 0.000 0.203 125 Q C 2.495 178.430 176.000 -0.107 0.000 0.944 125 Q CA 0.364 56.105 55.803 -0.103 0.000 0.892 125 Q CB 0.154 28.825 28.738 -0.112 0.000 0.983 125 Q HN 0.498 nan 8.270 nan 0.000 0.482 126 L N -0.193 120.920 121.223 -0.183 0.000 2.354 126 L HA 0.026 4.368 4.340 0.003 0.000 0.212 126 L C 2.097 178.692 176.870 -0.458 0.000 1.091 126 L CA 0.275 54.934 54.840 -0.300 0.000 0.828 126 L CB -0.093 41.591 42.059 -0.624 0.000 0.973 126 L HN 0.056 nan 8.230 nan 0.000 0.461 127 K N 0.572 120.753 120.400 -0.366 0.000 2.113 127 K HA -0.195 4.127 4.320 0.003 0.000 0.208 127 K C -0.483 175.988 176.600 -0.215 0.000 1.047 127 K CA 1.605 57.785 56.287 -0.177 0.000 0.928 127 K CB -1.070 31.449 32.500 0.031 0.000 0.716 127 K HN 0.254 nan 8.250 nan 0.000 0.446 128 P HA -0.152 nan 4.420 nan 0.000 0.216 128 P C 0.925 177.934 177.300 -0.484 0.000 1.150 128 P CA 1.284 64.108 63.100 -0.459 0.000 0.837 128 P CB -0.007 31.288 31.700 -0.674 0.000 0.786 129 F N -0.425 119.406 119.950 -0.197 0.000 2.259 129 F HA -0.077 4.451 4.527 0.002 0.000 0.298 129 F C 2.418 178.084 175.800 -0.222 0.000 1.088 129 F CA 1.032 58.901 58.000 -0.218 0.000 1.358 129 F CB -1.196 37.657 39.000 -0.245 0.000 1.040 129 F HN -0.048 nan 8.300 nan 0.000 0.505 130 E N 0.306 120.462 120.200 -0.072 0.000 2.072 130 E HA -0.142 4.210 4.350 0.003 0.000 0.191 130 E C 2.066 178.648 176.600 -0.031 0.000 0.985 130 E CA 1.958 58.339 56.400 -0.031 0.000 0.801 130 E CB -0.485 29.262 29.700 0.078 0.000 0.750 130 E HN 0.208 nan 8.360 nan 0.000 0.452 131 T N 0.877 115.397 114.554 -0.057 0.000 2.746 131 T HA -0.106 4.245 4.350 0.003 0.000 0.267 131 T C 1.794 176.452 174.700 -0.069 0.000 1.039 131 T CA 1.343 63.408 62.100 -0.057 0.000 1.142 131 T CB -0.272 68.549 68.868 -0.078 0.000 0.866 131 T HN 0.124 nan 8.240 nan 0.000 0.444 132 L N 0.214 121.382 121.223 -0.092 0.000 2.042 132 L HA -0.098 4.243 4.340 0.003 0.000 0.210 132 L C 2.435 179.257 176.870 -0.080 0.000 1.076 132 L CA 0.744 55.535 54.840 -0.081 0.000 0.749 132 L CB -0.537 41.477 42.059 -0.075 0.000 0.893 132 L HN 0.210 nan 8.230 nan 0.000 0.432 133 L N 0.017 121.178 121.223 -0.103 0.000 2.012 133 L HA -0.220 4.121 4.340 0.003 0.000 0.210 133 L C 2.949 179.776 176.870 -0.071 0.000 1.073 133 L CA 2.263 57.029 54.840 -0.123 0.000 0.748 133 L CB -1.035 40.925 42.059 -0.165 0.000 0.891 133 L HN 0.419 nan 8.230 nan 0.000 0.431 134 S N -1.393 114.278 115.700 -0.048 0.000 2.419 134 S HA -0.230 4.242 4.470 0.003 0.000 0.233 134 S C 1.599 176.181 174.600 -0.030 0.000 1.016 134 S CA 1.047 59.230 58.200 -0.030 0.000 0.974 134 S CB -0.489 62.702 63.200 -0.016 0.000 0.786 134 S HN 0.649 nan 8.310 nan 0.000 0.492 135 Q N 0.751 120.529 119.800 -0.036 0.000 2.360 135 Q HA 0.284 4.626 4.340 0.003 0.000 0.202 135 Q C -0.213 175.771 176.000 -0.027 0.000 0.915 135 Q CA -0.066 55.719 55.803 -0.030 0.000 0.943 135 Q CB -0.042 28.677 28.738 -0.032 0.000 1.064 135 Q HN 0.536 nan 8.270 nan 0.000 0.511 136 N N 0.944 119.625 118.700 -0.031 0.000 2.623 136 N HA 0.056 4.797 4.740 0.003 0.000 0.256 136 N C -1.073 174.422 175.510 -0.025 0.000 1.045 136 N CA -0.155 52.882 53.050 -0.023 0.000 0.863 136 N CB 0.440 38.914 38.487 -0.023 0.000 1.182 136 N HN -0.015 nan 8.380 nan 0.000 0.523 137 Q N 2.278 122.068 119.800 -0.017 0.000 2.434 137 Q HA -0.217 4.125 4.340 0.003 0.000 0.299 137 Q C 0.688 176.672 176.000 -0.028 0.000 1.286 137 Q CA 0.893 56.684 55.803 -0.020 0.000 0.872 137 Q CB -1.656 27.071 28.738 -0.019 0.000 1.193 137 Q HN 1.040 nan 8.270 nan 0.000 0.466 138 G N -1.541 107.243 108.800 -0.026 0.000 2.180 138 G HA2 -0.249 3.713 3.960 0.003 0.000 0.263 138 G HA3 -0.249 3.713 3.960 0.003 0.000 0.263 138 G C 0.757 175.638 174.900 -0.032 0.000 0.989 138 G CA 0.856 45.941 45.100 -0.025 0.000 0.692 138 G HN 1.635 nan 8.290 nan 0.000 0.526 139 G N -0.885 107.888 108.800 -0.046 0.000 2.153 139 G HA2 -0.298 3.664 3.960 0.003 0.000 0.252 139 G HA3 -0.298 3.664 3.960 0.003 0.000 0.252 139 G C 1.012 175.879 174.900 -0.055 0.000 0.994 139 G CA 1.292 46.355 45.100 -0.061 0.000 0.698 139 G HN 0.921 nan 8.290 nan 0.000 0.521 140 K N 0.008 120.368 120.400 -0.065 0.000 2.426 140 K HA 0.084 4.406 4.320 0.003 0.000 0.193 140 K C 2.009 178.508 176.600 -0.168 0.000 1.028 140 K CA 1.381 57.618 56.287 -0.084 0.000 1.047 140 K CB 0.182 32.642 32.500 -0.065 0.000 0.821 140 K HN 0.694 nan 8.250 nan 0.000 0.513 141 T N -1.720 112.709 114.554 -0.209 0.000 2.435 141 T HA 0.334 4.685 4.350 0.003 0.000 0.177 141 T C 0.428 174.719 174.700 -0.683 0.000 0.716 141 T CA -0.315 61.508 62.100 -0.462 0.000 1.523 141 T CB -0.118 68.617 68.868 -0.223 0.000 2.878 141 T HN -0.105 nan 8.240 nan 0.000 0.405 142 F N -0.803 119.180 119.950 0.054 0.000 2.712 142 F HA 0.655 5.183 4.527 0.002 0.000 0.367 142 F C 1.228 177.022 175.800 -0.009 0.000 1.132 142 F CA -1.483 56.574 58.000 0.094 0.000 1.066 142 F CB 0.648 39.658 39.000 0.018 0.000 1.416 142 F HN 0.183 nan 8.300 nan 0.000 0.515 143 I N 0.397 121.067 120.570 0.167 0.000 2.394 143 I HA 0.030 4.201 4.170 0.003 0.000 0.251 143 I C -0.048 176.059 176.117 -0.017 0.000 1.136 143 I CA 1.257 62.521 61.300 -0.060 0.000 1.425 143 I CB 0.001 37.944 38.000 -0.095 0.000 1.079 143 I HN 0.087 nan 8.210 nan 0.000 0.425 144 V N 0.802 120.735 119.914 0.033 0.000 2.569 144 V HA 0.705 4.827 4.120 0.003 0.000 0.301 144 V C 0.278 176.406 176.094 0.057 0.000 1.044 144 V CA -0.334 61.975 62.300 0.015 0.000 0.874 144 V CB 0.620 32.426 31.823 -0.028 0.000 1.002 144 V HN 0.568 nan 8.190 nan 0.000 0.424 145 G N 5.117 113.951 108.800 0.057 0.000 2.645 145 G HA2 -0.198 3.764 3.960 0.003 0.000 0.246 145 G HA3 -0.198 3.764 3.960 0.003 0.000 0.246 145 G C -0.011 174.979 174.900 0.151 0.000 1.322 145 G CA 0.491 45.636 45.100 0.075 0.000 0.898 145 G HN 1.207 nan 8.290 nan 0.000 0.573 146 D N -0.297 120.197 120.400 0.156 0.000 2.402 146 D HA 0.306 4.948 4.640 0.003 0.000 0.216 146 D C 0.872 177.385 176.300 0.355 0.000 1.128 146 D CA 0.833 54.983 54.000 0.248 0.000 0.833 146 D CB 0.093 40.974 40.800 0.136 0.000 0.971 146 D HN 0.974 nan 8.370 nan 0.000 0.503 147 Q N -0.458 119.434 119.800 0.154 0.000 2.397 147 Q HA 0.412 4.753 4.340 0.003 0.000 0.275 147 Q C -0.706 174.845 176.000 -0.748 0.000 1.090 147 Q CA -1.168 54.498 55.803 -0.228 0.000 0.809 147 Q CB 1.999 30.664 28.738 -0.121 0.000 1.362 147 Q HN 0.149 nan 8.270 nan 0.000 0.431 148 I N 2.229 121.987 120.570 -1.354 0.000 2.754 148 I HA 0.144 4.316 4.170 0.003 0.000 0.285 148 I C -0.362 175.469 176.117 -0.477 0.000 1.166 148 I CA 0.384 60.980 61.300 -1.174 0.000 1.417 148 I CB 0.795 38.189 38.000 -1.010 0.000 1.382 148 I HN 0.955 nan 8.210 nan 0.000 0.588 149 S N 5.025 120.504 115.700 -0.369 0.000 2.667 149 S HA 0.355 4.826 4.470 0.003 0.000 0.292 149 S C 0.511 175.003 174.600 -0.181 0.000 1.126 149 S CA -0.695 57.356 58.200 -0.248 0.000 0.881 149 S CB 1.173 64.165 63.200 -0.347 0.000 1.132 149 S HN 0.645 nan 8.310 nan 0.000 0.492 150 F N 0.067 119.969 119.950 -0.080 0.000 2.269 150 F HA 0.226 4.755 4.527 0.002 0.000 0.301 150 F C 2.147 177.931 175.800 -0.026 0.000 1.082 150 F CA 0.699 58.697 58.000 -0.003 0.000 1.360 150 F CB -1.066 37.829 39.000 -0.175 0.000 1.041 150 F HN 0.638 nan 8.300 nan 0.000 0.512 151 A N 0.597 122.956 122.820 -0.768 0.000 2.015 151 A HA -0.141 4.181 4.320 0.003 0.000 0.219 151 A C 2.009 179.473 177.584 -0.201 0.000 1.163 151 A CA 1.646 53.403 52.037 -0.466 0.000 0.646 151 A CB -0.892 17.763 19.000 -0.574 0.000 0.806 151 A HN 0.466 nan 8.150 nan 0.000 0.448 152 D N -1.106 119.162 120.400 -0.220 0.000 2.117 152 D HA -0.146 4.495 4.640 0.003 0.000 0.198 152 D C 1.606 177.785 176.300 -0.201 0.000 0.982 152 D CA 1.422 55.329 54.000 -0.156 0.000 0.828 152 D CB -0.242 40.386 40.800 -0.286 0.000 0.967 152 D HN 0.605 nan 8.370 nan 0.000 0.464 153 Y N 1.066 121.329 120.300 -0.062 0.000 2.200 153 Y HA -0.130 4.422 4.550 0.002 0.000 0.290 153 Y C 2.288 178.155 175.900 -0.055 0.000 1.137 153 Y CA 0.792 58.850 58.100 -0.069 0.000 1.163 153 Y CB -0.600 37.806 38.460 -0.090 0.000 0.988 153 Y HN -0.062 nan 8.280 nan 0.000 0.518 154 N N 0.423 119.184 118.700 0.103 0.000 2.142 154 N HA -0.147 4.595 4.740 0.003 0.000 0.186 154 N C 1.783 177.273 175.510 -0.033 0.000 1.023 154 N CA 0.901 53.976 53.050 0.040 0.000 0.852 154 N CB -0.437 38.084 38.487 0.056 0.000 0.998 154 N HN 0.291 nan 8.380 nan 0.000 0.424 155 L N 0.289 121.463 121.223 -0.082 0.000 2.056 155 L HA 0.001 4.343 4.340 0.003 0.000 0.207 155 L C 2.069 178.885 176.870 -0.090 0.000 1.078 155 L CA 1.268 55.999 54.840 -0.182 0.000 0.749 155 L CB -1.051 40.884 42.059 -0.207 0.000 0.901 155 L HN 0.244 nan 8.230 nan 0.000 0.433 156 L N -0.044 121.165 121.223 -0.023 0.000 2.012 156 L HA -0.249 4.092 4.340 0.003 0.000 0.210 156 L C 2.188 179.056 176.870 -0.004 0.000 1.073 156 L CA 2.390 57.212 54.840 -0.030 0.000 0.748 156 L CB -1.093 40.917 42.059 -0.081 0.000 0.891 156 L HN 0.530 nan 8.230 nan 0.000 0.431 157 D N -1.040 119.372 120.400 0.019 0.000 2.104 157 D HA -0.247 4.395 4.640 0.003 0.000 0.194 157 D C 2.121 178.430 176.300 0.016 0.000 0.994 157 D CA 1.509 55.537 54.000 0.046 0.000 0.830 157 D CB -0.198 40.639 40.800 0.062 0.000 0.959 157 D HN 0.300 nan 8.370 nan 0.000 0.452 158 L N 0.091 121.302 121.223 -0.019 0.000 2.083 158 L HA -0.013 4.329 4.340 0.003 0.000 0.209 158 L C 2.142 179.045 176.870 0.056 0.000 1.083 158 L CA 1.344 56.179 54.840 -0.009 0.000 0.752 158 L CB -0.441 41.569 42.059 -0.081 0.000 0.899 158 L HN 0.206 nan 8.230 nan 0.000 0.433 159 L N -1.650 119.563 121.223 -0.016 0.000 2.056 159 L HA -0.219 4.123 4.340 0.003 0.000 0.207 159 L C 2.461 179.372 176.870 0.069 0.000 1.078 159 L CA 1.107 55.955 54.840 0.014 0.000 0.749 159 L CB -0.579 41.477 42.059 -0.005 0.000 0.901 159 L HN 0.259 nan 8.230 nan 0.000 0.433 160 L N -0.328 120.925 121.223 0.050 0.000 2.046 160 L HA -0.246 4.096 4.340 0.003 0.000 0.208 160 L C 2.525 179.421 176.870 0.043 0.000 1.077 160 L CA 1.367 56.244 54.840 0.062 0.000 0.747 160 L CB -0.436 41.674 42.059 0.085 0.000 0.896 160 L HN 0.228 nan 8.230 nan 0.000 0.432 161 I N -0.783 119.783 120.570 -0.007 0.000 2.208 161 I HA -0.328 3.844 4.170 0.003 0.000 0.245 161 I C 2.380 178.382 176.117 -0.193 0.000 1.097 161 I CA 1.462 62.669 61.300 -0.155 0.000 1.363 161 I CB -0.377 37.397 38.000 -0.377 0.000 1.051 161 I HN 0.289 nan 8.210 nan 0.000 0.413 162 H N 0.203 119.218 119.070 -0.091 0.000 2.495 162 H HA -0.068 4.490 4.556 0.003 0.000 0.287 162 H C 2.013 177.379 175.328 0.063 0.000 1.033 162 H CA 0.862 56.919 56.048 0.015 0.000 1.307 162 H CB 0.011 29.804 29.762 0.050 0.000 1.401 162 H HN 0.341 nan 8.280 nan 0.000 0.555 163 E N -0.096 120.186 120.200 0.137 0.000 2.204 163 E HA -0.101 4.250 4.350 0.003 0.000 0.194 163 E C 1.911 178.561 176.600 0.083 0.000 0.989 163 E CA 0.919 57.386 56.400 0.111 0.000 0.824 163 E CB 0.197 29.951 29.700 0.089 0.000 0.756 163 E HN 0.259 nan 8.360 nan 0.000 0.477 164 V N 1.168 121.116 119.914 0.056 0.000 2.407 164 V HA -0.197 3.924 4.120 0.003 0.000 0.245 164 V C 2.211 178.341 176.094 0.061 0.000 1.041 164 V CA 1.061 63.388 62.300 0.044 0.000 1.040 164 V CB -0.241 31.593 31.823 0.018 0.000 0.671 164 V HN 0.211 nan 8.190 nan 0.000 0.455 165 L N 0.619 121.881 121.223 0.065 0.000 2.056 165 L HA 0.149 4.490 4.340 0.003 0.000 0.207 165 L C 1.214 178.162 176.870 0.129 0.000 1.078 165 L CA 2.137 57.042 54.840 0.110 0.000 0.749 165 L CB -0.349 41.776 42.059 0.111 0.000 0.901 165 L HN 0.236 nan 8.230 nan 0.000 0.433 166 A N -0.443 122.464 122.820 0.144 0.000 2.815 166 A HA 0.606 4.927 4.320 0.003 0.000 0.318 166 A C -2.561 175.098 177.584 0.125 0.000 1.186 166 A CA -1.188 50.935 52.037 0.144 0.000 0.754 166 A CB -0.146 18.970 19.000 0.192 0.000 1.151 166 A HN 0.085 nan 8.150 nan 0.000 0.452 167 P HA 0.226 nan 4.420 nan 0.000 0.261 167 P C 1.232 178.582 177.300 0.083 0.000 1.173 167 P CA 2.300 65.448 63.100 0.081 0.000 0.760 167 P CB 0.704 32.441 31.700 0.061 0.000 0.783 168 G N 2.567 111.417 108.800 0.084 0.000 2.179 168 G HA2 -0.376 3.586 3.960 0.003 0.000 0.260 168 G HA3 -0.376 3.586 3.960 0.003 0.000 0.260 168 G C 1.152 176.116 174.900 0.107 0.000 0.977 168 G CA 0.213 45.361 45.100 0.081 0.000 0.641 168 G HN 0.714 nan 8.290 nan 0.000 0.533 169 C N -0.458 118.925 119.300 0.140 0.000 2.409 169 C HA 0.357 4.819 4.460 0.003 0.000 0.288 169 C C 2.378 177.525 174.990 0.262 0.000 1.395 169 C CA 1.134 60.265 59.018 0.189 0.000 1.792 169 C CB -1.160 26.706 27.740 0.210 0.000 1.847 169 C HN 0.474 nan 8.230 nan 0.000 0.534 170 L N 0.650 122.005 121.223 0.220 0.000 2.607 170 L HA 0.121 4.463 4.340 0.003 0.000 0.228 170 L C 1.763 178.759 176.870 0.210 0.000 1.123 170 L CA 0.361 55.370 54.840 0.282 0.000 0.890 170 L CB -0.528 41.643 42.059 0.186 0.000 1.103 170 L HN 0.212 nan 8.230 nan 0.000 0.468 171 D N 1.405 121.874 120.400 0.115 0.000 2.218 171 D HA -0.135 4.507 4.640 0.003 0.000 0.204 171 D C 2.029 178.305 176.300 -0.041 0.000 0.976 171 D CA 1.272 55.296 54.000 0.040 0.000 0.853 171 D CB 0.266 41.080 40.800 0.022 0.000 0.939 171 D HN 0.304 nan 8.370 nan 0.000 0.481 172 A N -0.433 122.301 122.820 -0.145 0.000 2.238 172 A HA 0.089 4.411 4.320 0.003 0.000 0.208 172 A C 0.110 177.259 177.584 -0.725 0.000 1.177 172 A CA -0.015 51.751 52.037 -0.451 0.000 0.804 172 A CB -0.221 18.405 19.000 -0.625 0.000 0.823 172 A HN 0.040 nan 8.150 nan 0.000 0.482 173 F N 0.082 120.043 119.950 0.017 0.000 2.564 173 F HA 0.318 4.847 4.527 0.002 0.000 0.368 173 F C -1.614 174.196 175.800 0.017 0.000 1.127 173 F CA -2.354 55.655 58.000 0.015 0.000 1.170 173 F CB 1.439 40.453 39.000 0.022 0.000 1.397 173 F HN -0.001 nan 8.300 nan 0.000 0.493 174 P HA -0.223 nan 4.420 nan 0.000 0.216 174 P C 1.669 179.022 177.300 0.088 0.000 1.153 174 P CA 1.380 64.524 63.100 0.074 0.000 0.858 174 P CB 0.651 32.370 31.700 0.032 0.000 0.789 175 L N -0.959 120.320 121.223 0.093 0.000 2.027 175 L HA -0.084 4.257 4.340 0.003 0.000 0.206 175 L C 2.920 179.844 176.870 0.089 0.000 1.074 175 L CA 1.543 56.421 54.840 0.064 0.000 0.745 175 L CB -1.793 40.282 42.059 0.026 0.000 0.898 175 L HN -0.116 nan 8.230 nan 0.000 0.433 176 L N -1.603 119.685 121.223 0.109 0.000 2.046 176 L HA -0.221 4.121 4.340 0.003 0.000 0.208 176 L C 2.546 179.527 176.870 0.185 0.000 1.077 176 L CA 1.054 55.969 54.840 0.124 0.000 0.747 176 L CB -0.536 41.570 42.059 0.077 0.000 0.896 176 L HN 0.225 nan 8.230 nan 0.000 0.432 177 S N -0.066 115.727 115.700 0.156 0.000 2.353 177 S HA -0.223 4.248 4.470 0.003 0.000 0.222 177 S C 2.173 176.830 174.600 0.094 0.000 1.035 177 S CA 1.414 59.686 58.200 0.119 0.000 1.025 177 S CB -0.360 62.900 63.200 0.100 0.000 0.902 177 S HN 0.519 nan 8.310 nan 0.000 0.440 178 A N 0.384 123.258 122.820 0.089 0.000 1.933 178 A HA -0.121 4.201 4.320 0.003 0.000 0.218 178 A C 1.961 179.588 177.584 0.071 0.000 1.175 178 A CA 1.676 53.749 52.037 0.060 0.000 0.628 178 A CB -0.972 18.055 19.000 0.045 0.000 0.814 178 A HN 0.611 nan 8.150 nan 0.000 0.444 179 Y N 0.667 120.945 120.300 -0.036 0.000 2.128 179 Y HA -0.200 4.352 4.550 0.002 0.000 0.284 179 Y C 2.279 178.149 175.900 -0.049 0.000 1.154 179 Y CA 2.036 60.100 58.100 -0.060 0.000 1.149 179 Y CB -0.434 37.993 38.460 -0.055 0.000 0.976 179 Y HN 0.059 nan 8.280 nan 0.000 0.505 180 V N 0.179 120.078 119.914 -0.025 0.000 2.358 180 V HA -0.242 3.879 4.120 0.003 0.000 0.246 180 V C 2.614 178.640 176.094 -0.112 0.000 1.047 180 V CA 1.946 64.172 62.300 -0.123 0.000 1.035 180 V CB -1.518 30.308 31.823 0.005 0.000 0.658 180 V HN 0.635 nan 8.190 nan 0.000 0.452 181 G N -0.591 108.179 108.800 -0.050 0.000 2.418 181 G HA2 -0.279 3.683 3.960 0.003 0.000 0.217 181 G HA3 -0.279 3.683 3.960 0.003 0.000 0.217 181 G C 1.722 176.582 174.900 -0.067 0.000 1.158 181 G CA 0.896 45.972 45.100 -0.040 0.000 0.771 181 G HN 0.414 nan 8.290 nan 0.000 0.545 182 R N -0.110 120.335 120.500 -0.092 0.000 2.070 182 R HA 0.064 4.406 4.340 0.003 0.000 0.233 182 R C 2.591 178.812 176.300 -0.132 0.000 1.137 182 R CA 1.131 57.167 56.100 -0.107 0.000 0.945 182 R CB -0.389 29.836 30.300 -0.125 0.000 0.845 182 R HN 0.374 nan 8.270 nan 0.000 0.430 183 L N 0.176 121.262 121.223 -0.229 0.000 2.083 183 L HA -0.120 4.222 4.340 0.003 0.000 0.209 183 L C 2.352 179.153 176.870 -0.114 0.000 1.083 183 L CA 1.213 55.927 54.840 -0.210 0.000 0.752 183 L CB -0.288 41.534 42.059 -0.396 0.000 0.899 183 L HN 0.216 nan 8.230 nan 0.000 0.433 184 S N -0.134 115.500 115.700 -0.109 0.000 2.474 184 S HA -0.047 4.425 4.470 0.003 0.000 0.235 184 S C 1.898 176.480 174.600 -0.031 0.000 0.997 184 S CA 0.937 59.101 58.200 -0.059 0.000 0.949 184 S CB -0.060 63.108 63.200 -0.053 0.000 0.766 184 S HN 0.481 nan 8.310 nan 0.000 0.517 185 A N 1.120 123.921 122.820 -0.033 0.000 2.195 185 A HA 0.199 4.521 4.320 0.003 0.000 0.210 185 A C 0.862 178.447 177.584 0.002 0.000 1.165 185 A CA -0.202 51.827 52.037 -0.014 0.000 0.806 185 A CB -0.020 18.969 19.000 -0.019 0.000 0.847 185 A HN 0.329 nan 8.150 nan 0.000 0.482 186 R N 0.718 121.221 120.500 0.006 0.000 2.480 186 R HA 0.122 4.463 4.340 0.003 0.000 0.303 186 R C -1.791 174.532 176.300 0.039 0.000 0.985 186 R CA -1.141 54.978 56.100 0.030 0.000 1.051 186 R CB 0.023 30.352 30.300 0.048 0.000 0.935 186 R HN 0.157 nan 8.270 nan 0.000 0.410 187 P HA -0.326 nan 4.420 nan 0.000 0.216 187 P C 0.482 177.815 177.300 0.055 0.000 1.151 187 P CA 1.717 64.841 63.100 0.041 0.000 0.953 187 P CB 0.186 31.909 31.700 0.038 0.000 0.789 188 K N -1.465 118.973 120.400 0.062 0.000 2.097 188 K HA -0.142 4.180 4.320 0.003 0.000 0.206 188 K C 2.050 178.714 176.600 0.107 0.000 1.049 188 K CA 1.114 57.448 56.287 0.078 0.000 0.933 188 K CB -0.853 31.685 32.500 0.063 0.000 0.717 188 K HN 0.056 nan 8.250 nan 0.000 0.442 189 L N 1.930 123.211 121.223 0.096 0.000 2.093 189 L HA -0.118 4.224 4.340 0.003 0.000 0.208 189 L C 2.212 179.147 176.870 0.108 0.000 1.085 189 L CA 1.747 56.659 54.840 0.120 0.000 0.755 189 L CB -0.375 41.745 42.059 0.102 0.000 0.904 189 L HN 0.016 nan 8.230 nan 0.000 0.435 190 K N -0.569 119.869 120.400 0.063 0.000 2.032 190 K HA -0.196 4.126 4.320 0.003 0.000 0.209 190 K C 1.995 178.621 176.600 0.043 0.000 1.048 190 K CA 1.507 57.814 56.287 0.033 0.000 0.927 190 K CB -0.262 32.253 32.500 0.025 0.000 0.712 190 K HN 0.430 nan 8.250 nan 0.000 0.441 191 A N 0.794 123.657 122.820 0.073 0.000 1.883 191 A HA -0.185 4.136 4.320 0.003 0.000 0.217 191 A C 2.022 179.668 177.584 0.104 0.000 1.186 191 A CA 1.525 53.609 52.037 0.079 0.000 0.624 191 A CB -0.875 18.179 19.000 0.090 0.000 0.822 191 A HN 0.537 nan 8.150 nan 0.000 0.444 192 F N 0.697 120.649 119.950 0.004 0.000 2.102 192 F HA -0.129 4.400 4.527 0.003 0.000 0.298 192 F C 1.879 177.653 175.800 -0.043 0.000 1.105 192 F CA 1.726 59.733 58.000 0.012 0.000 1.239 192 F CB -0.390 38.624 39.000 0.023 0.000 0.991 192 F HN 0.131 nan 8.300 nan 0.000 0.474 193 L N -0.175 120.906 121.223 -0.237 0.000 2.265 193 L HA -0.164 4.177 4.340 0.003 0.000 0.215 193 L C 2.430 179.203 176.870 -0.161 0.000 1.117 193 L CA 1.050 55.602 54.840 -0.481 0.000 0.782 193 L CB -0.990 40.875 42.059 -0.322 0.000 0.914 193 L HN 0.294 nan 8.230 nan 0.000 0.441 194 A N -0.769 122.003 122.820 -0.080 0.000 2.238 194 A HA 0.080 4.402 4.320 0.003 0.000 0.210 194 A C 1.295 178.870 177.584 -0.015 0.000 1.179 194 A CA 0.292 52.321 52.037 -0.014 0.000 0.827 194 A CB -0.122 18.877 19.000 -0.001 0.000 0.856 194 A HN 0.392 nan 8.150 nan 0.000 0.488 195 S N -0.408 115.258 115.700 -0.056 0.000 2.592 195 S HA 0.363 4.834 4.470 0.003 0.000 0.271 195 S C -1.824 172.752 174.600 -0.039 0.000 1.326 195 S CA -0.905 57.270 58.200 -0.042 0.000 1.024 195 S CB 0.964 64.141 63.200 -0.039 0.000 0.921 195 S HN 0.017 nan 8.310 nan 0.000 0.527 196 P HA -0.110 nan 4.420 nan 0.000 0.218 196 P C 1.365 178.650 177.300 -0.025 0.000 1.148 196 P CA 1.184 64.272 63.100 -0.020 0.000 0.822 196 P CB 0.033 31.727 31.700 -0.010 0.000 0.784 197 E N -1.874 118.315 120.200 -0.018 0.000 2.130 197 E HA -0.254 4.097 4.350 0.003 0.000 0.196 197 E C 1.701 178.300 176.600 -0.001 0.000 0.998 197 E CA 1.152 57.562 56.400 0.017 0.000 0.806 197 E CB -0.296 29.447 29.700 0.072 0.000 0.738 197 E HN 0.268 nan 8.360 nan 0.000 0.459 198 Y N -0.577 119.555 120.300 -0.281 0.000 2.314 198 Y HA 0.009 4.561 4.550 0.003 0.000 0.294 198 Y C 1.996 177.805 175.900 -0.152 0.000 1.139 198 Y CA 0.770 58.683 58.100 -0.312 0.000 1.162 198 Y CB -0.209 37.848 38.460 -0.671 0.000 1.121 198 Y HN -0.151 nan 8.280 nan 0.000 0.529 199 V N 1.580 121.438 119.914 -0.094 0.000 2.332 199 V HA -0.321 3.801 4.120 0.003 0.000 0.248 199 V C 1.322 177.329 176.094 -0.144 0.000 1.055 199 V CA 2.278 64.505 62.300 -0.121 0.000 1.038 199 V CB -0.693 31.123 31.823 -0.010 0.000 0.651 199 V HN 0.462 nan 8.190 nan 0.000 0.450 200 N N -0.089 118.553 118.700 -0.097 0.000 2.383 200 N HA 0.115 4.857 4.740 0.003 0.000 0.192 200 N C 0.017 175.480 175.510 -0.078 0.000 1.141 200 N CA 0.130 53.136 53.050 -0.073 0.000 0.851 200 N CB 0.086 38.549 38.487 -0.039 0.000 0.976 200 N HN 0.302 nan 8.380 nan 0.000 0.465 201 L N 2.697 123.849 121.223 -0.119 0.000 2.289 201 L HA 0.406 4.748 4.340 0.003 0.000 0.285 201 L C -2.083 174.717 176.870 -0.116 0.000 1.049 201 L CA -2.233 52.554 54.840 -0.087 0.000 0.804 201 L CB 0.908 42.931 42.059 -0.061 0.000 1.195 201 L HN -0.054 nan 8.230 nan 0.000 0.428 202 P HA 0.063 nan 4.420 nan 0.000 0.269 202 P C 0.557 177.817 177.300 -0.067 0.000 1.215 202 P CA -0.166 62.889 63.100 -0.074 0.000 0.780 202 P CB 0.720 32.386 31.700 -0.057 0.000 0.898 203 M N 0.156 119.714 119.600 -0.070 0.000 2.067 203 M HA -0.068 4.414 4.480 0.003 0.000 0.260 203 M C 0.481 176.799 176.300 0.029 0.000 1.069 203 M CA 1.801 57.079 55.300 -0.037 0.000 1.117 203 M CB -0.260 32.319 32.600 -0.036 0.000 1.334 203 M HN 0.370 nan 8.290 nan 0.000 0.407 204 D N -1.218 119.188 120.400 0.010 0.000 2.477 204 D HA 0.178 4.820 4.640 0.003 0.000 0.234 204 D C 0.079 176.391 176.300 0.021 0.000 1.048 204 D CA -0.354 53.680 54.000 0.057 0.000 0.959 204 D CB 1.350 42.160 40.800 0.016 0.000 1.408 204 D HN -0.055 nan 8.370 nan 0.000 0.496 205 E N 0.247 120.486 120.200 0.066 0.000 2.333 205 E HA -0.146 4.205 4.350 0.003 0.000 0.198 205 E C 1.627 178.217 176.600 -0.017 0.000 1.007 205 E CA 0.728 57.097 56.400 -0.051 0.000 0.845 205 E CB 0.113 29.710 29.700 -0.171 0.000 0.766 205 E HN 0.343 nan 8.360 nan 0.000 0.507 206 K N 0.279 120.716 120.400 0.061 0.000 2.152 206 K HA -0.108 4.213 4.320 0.003 0.000 0.206 206 K C 1.318 177.857 176.600 -0.101 0.000 1.048 206 K CA 1.323 57.586 56.287 -0.040 0.000 0.933 206 K CB -0.016 32.249 32.500 -0.391 0.000 0.721 206 K HN 0.006 nan 8.250 nan 0.000 0.447 207 S N 0.646 116.283 115.700 -0.104 0.000 2.607 207 S HA 0.092 4.564 4.470 0.003 0.000 0.224 207 S C 0.614 175.167 174.600 -0.078 0.000 0.969 207 S CA 0.135 58.277 58.200 -0.096 0.000 0.927 207 S CB -0.075 63.071 63.200 -0.090 0.000 0.772 207 S HN 0.173 nan 8.310 nan 0.000 0.533 208 L N 0.000 121.172 121.223 -0.085 0.000 2.949 208 L HA 0.000 4.342 4.340 0.003 0.000 0.249 208 L CA 0.000 54.787 54.840 -0.089 0.000 0.813 208 L CB 0.000 41.973 42.059 -0.143 0.000 0.961 208 L HN 0.000 nan 8.230 nan 0.000 0.502