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 3bwy_1_A DATA FIRST_RESID 2 DATA SEQUENCE GDTKEQRILN HVLQHAEPGN AQSVLEAIDT YCEQKEWAMN VGDKKGKIVD DATA SEQUENCE AVIQEHQPSV LLELGAYCGY SAVRMARLLS PGARLITIEI NPDCAAITQR DATA SEQUENCE MVDFAGMKDK VTLVVGASQD IIPQLKKKYD VDTLDMVFLD HWKDRYLPDT DATA SEQUENCE LLLEECGLLR KGTVLLADNV ICPGAPDFLA HVRGSSCFEC THYQSFLEYR DATA SEQUENCE EVVDGLEKAI YKGP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 4.042 3.960 0.136 0.000 0.244 2 G C 0.000 174.907 174.900 0.012 0.000 0.946 2 G CA 0.000 45.108 45.100 0.014 0.000 0.502 3 D N -1.891 118.519 120.400 0.017 0.000 2.639 3 D HA 0.664 5.386 4.640 0.136 0.000 0.271 3 D C -0.045 176.269 176.300 0.023 0.000 1.254 3 D CA 0.028 54.036 54.000 0.013 0.000 0.810 3 D CB 1.128 41.932 40.800 0.006 0.000 1.351 3 D HN 0.804 nan 8.370 nan 0.000 0.427 4 T N -3.277 111.289 114.554 0.019 0.000 2.950 4 T HA 0.405 4.837 4.350 0.136 0.000 0.288 4 T C 0.990 175.712 174.700 0.035 0.000 1.035 4 T CA -0.758 61.362 62.100 0.035 0.000 1.028 4 T CB 2.090 70.980 68.868 0.036 0.000 1.109 4 T HN 0.605 nan 8.240 nan 0.000 0.514 5 K N 0.345 120.785 120.400 0.068 0.000 2.044 5 K HA -0.214 4.188 4.320 0.136 0.000 0.210 5 K C 1.843 178.453 176.600 0.017 0.000 1.049 5 K CA 2.097 58.436 56.287 0.087 0.000 0.927 5 K CB -0.251 32.337 32.500 0.147 0.000 0.713 5 K HN 0.694 nan 8.250 nan 0.000 0.443 6 E N 0.637 120.830 120.200 -0.012 0.000 2.110 6 E HA -0.188 4.244 4.350 0.136 0.000 0.193 6 E C 2.104 178.619 176.600 -0.141 0.000 0.988 6 E CA 1.472 57.791 56.400 -0.135 0.000 0.804 6 E CB -0.037 29.557 29.700 -0.177 0.000 0.745 6 E HN 0.412 nan 8.360 nan 0.000 0.458 7 Q N 0.065 119.811 119.800 -0.089 0.000 2.119 7 Q HA -0.064 4.358 4.340 0.136 0.000 0.201 7 Q C 2.178 178.105 176.000 -0.122 0.000 0.972 7 Q CA 1.069 56.816 55.803 -0.093 0.000 0.847 7 Q CB -0.093 28.613 28.738 -0.053 0.000 0.903 7 Q HN 0.198 nan 8.270 nan 0.000 0.433 8 R N 0.208 120.637 120.500 -0.117 0.000 2.092 8 R HA -0.077 4.345 4.340 0.136 0.000 0.231 8 R C 2.201 178.230 176.300 -0.451 0.000 1.119 8 R CA 1.047 57.035 56.100 -0.187 0.000 0.970 8 R CB -0.254 30.015 30.300 -0.052 0.000 0.864 8 R HN 0.274 nan 8.270 nan 0.000 0.440 9 I N 0.585 120.889 120.570 -0.443 0.000 2.202 9 I HA -0.277 3.975 4.170 0.136 0.000 0.242 9 I C 2.333 178.272 176.117 -0.297 0.000 1.091 9 I CA 0.829 61.824 61.300 -0.509 0.000 1.368 9 I CB -0.260 37.580 38.000 -0.267 0.000 1.058 9 I HN 0.119 nan 8.210 nan 0.000 0.410 10 L N 1.392 122.478 121.223 -0.228 0.000 2.012 10 L HA -0.263 4.159 4.340 0.136 0.000 0.210 10 L C 2.155 178.898 176.870 -0.211 0.000 1.073 10 L CA 2.140 56.862 54.840 -0.197 0.000 0.748 10 L CB -0.990 40.969 42.059 -0.168 0.000 0.891 10 L HN 0.245 nan 8.230 nan 0.000 0.431 11 N N -1.445 117.145 118.700 -0.183 0.000 2.149 11 N HA -0.297 4.525 4.740 0.136 0.000 0.188 11 N C 2.075 177.507 175.510 -0.129 0.000 1.019 11 N CA 1.676 54.634 53.050 -0.154 0.000 0.857 11 N CB -0.236 38.189 38.487 -0.104 0.000 0.997 11 N HN 0.647 nan 8.380 nan 0.000 0.426 12 H N -0.651 118.293 119.070 -0.210 0.000 2.319 12 H HA -0.037 4.601 4.556 0.136 0.000 0.299 12 H C 1.845 177.168 175.328 -0.008 0.000 1.092 12 H CA 2.061 58.079 56.048 -0.051 0.000 1.302 12 H CB -0.350 29.250 29.762 -0.269 0.000 1.373 12 H HN 0.074 nan 8.280 nan 0.000 0.497 13 V N 0.618 120.443 119.914 -0.148 0.000 2.261 13 V HA -0.265 3.937 4.120 0.136 0.000 0.246 13 V C 2.713 178.499 176.094 -0.514 0.000 1.047 13 V CA 1.965 64.117 62.300 -0.248 0.000 1.015 13 V CB -0.692 30.997 31.823 -0.224 0.000 0.642 13 V HN 0.422 nan 8.190 nan 0.000 0.446 14 L N -0.566 120.290 121.223 -0.612 0.000 2.127 14 L HA -0.248 4.174 4.340 0.136 0.000 0.211 14 L C 2.575 179.213 176.870 -0.386 0.000 1.089 14 L CA 1.678 56.077 54.840 -0.736 0.000 0.757 14 L CB -0.486 41.303 42.059 -0.450 0.000 0.899 14 L HN 0.433 nan 8.230 nan 0.000 0.434 15 Q N -1.771 117.813 119.800 -0.360 0.000 2.376 15 Q HA -0.047 4.375 4.340 0.136 0.000 0.206 15 Q C 1.278 176.890 176.000 -0.647 0.000 0.921 15 Q CA 0.716 56.244 55.803 -0.458 0.000 0.911 15 Q CB 0.387 28.811 28.738 -0.524 0.000 1.032 15 Q HN 0.625 nan 8.270 nan 0.000 0.510 16 H N -1.314 117.617 119.070 -0.231 0.000 3.205 16 H HA 0.362 5.000 4.556 0.136 0.000 0.252 16 H C -0.023 175.253 175.328 -0.086 0.000 1.015 16 H CA 0.135 56.063 56.048 -0.201 0.000 1.192 16 H CB 0.831 30.347 29.762 -0.411 0.000 1.474 16 H HN 0.095 nan 8.280 nan 0.000 0.484 17 A N 1.000 123.856 122.820 0.059 0.000 2.287 17 A HA 0.247 4.649 4.320 0.136 0.000 0.273 17 A C -0.080 177.658 177.584 0.257 0.000 1.091 17 A CA -0.450 51.690 52.037 0.171 0.000 0.817 17 A CB 0.400 19.534 19.000 0.223 0.000 1.069 17 A HN 0.400 nan 8.150 nan 0.000 0.492 18 E N 1.057 121.358 120.200 0.168 0.000 2.194 18 E HA 0.346 4.778 4.350 0.136 0.000 0.284 18 E C -2.451 174.087 176.600 -0.103 0.000 1.035 18 E CA -2.026 54.407 56.400 0.055 0.000 0.836 18 E CB 0.474 30.181 29.700 0.012 0.000 1.070 18 E HN 0.302 nan 8.360 nan 0.000 0.401 19 P HA 0.024 nan 4.420 nan 0.000 0.262 19 P C 0.378 177.398 177.300 -0.467 0.000 1.182 19 P CA 0.994 63.587 63.100 -0.845 0.000 0.761 19 P CB 0.674 32.010 31.700 -0.608 0.000 0.795 20 G N 1.963 110.478 108.800 -0.474 0.000 2.179 20 G HA2 -0.249 3.793 3.960 0.136 0.000 0.260 20 G HA3 -0.249 3.793 3.960 0.136 0.000 0.260 20 G C 0.288 175.101 174.900 -0.145 0.000 0.977 20 G CA -0.135 44.818 45.100 -0.244 0.000 0.641 20 G HN 0.689 nan 8.290 nan 0.000 0.533 21 N N 0.555 119.180 118.700 -0.124 0.000 2.621 21 N HA 0.645 5.467 4.740 0.136 0.000 0.237 21 N C 1.316 176.815 175.510 -0.018 0.000 0.997 21 N CA 0.581 53.598 53.050 -0.055 0.000 0.918 21 N CB 0.896 39.362 38.487 -0.035 0.000 1.122 21 N HN 0.412 nan 8.380 nan 0.000 0.510 22 A N 3.316 126.119 122.820 -0.027 0.000 1.908 22 A HA -0.166 4.236 4.320 0.136 0.000 0.218 22 A C 1.847 179.419 177.584 -0.020 0.000 1.181 22 A CA 1.261 53.284 52.037 -0.022 0.000 0.627 22 A CB -0.219 18.755 19.000 -0.044 0.000 0.818 22 A HN 0.721 nan 8.150 nan 0.000 0.445 23 Q N -0.534 119.256 119.800 -0.018 0.000 2.124 23 Q HA -0.139 4.283 4.340 0.136 0.000 0.202 23 Q C 2.416 178.431 176.000 0.025 0.000 0.977 23 Q CA 1.608 57.406 55.803 -0.008 0.000 0.850 23 Q CB -0.594 28.142 28.738 -0.004 0.000 0.901 23 Q HN 0.662 nan 8.270 nan 0.000 0.429 24 S N 0.232 115.955 115.700 0.039 0.000 2.383 24 S HA -0.092 4.460 4.470 0.136 0.000 0.227 24 S C 2.087 176.750 174.600 0.105 0.000 1.026 24 S CA 0.850 59.092 58.200 0.071 0.000 0.981 24 S CB -0.024 63.219 63.200 0.071 0.000 0.818 24 S HN 0.169 nan 8.310 nan 0.000 0.472 25 V N 2.147 122.127 119.914 0.111 0.000 2.295 25 V HA -0.151 4.051 4.120 0.136 0.000 0.246 25 V C 2.398 178.562 176.094 0.116 0.000 1.049 25 V CA 1.898 64.278 62.300 0.134 0.000 1.024 25 V CB -0.696 31.215 31.823 0.146 0.000 0.648 25 V HN 0.481 nan 8.190 nan 0.000 0.447 26 L N -0.431 120.824 121.223 0.054 0.000 2.017 26 L HA -0.175 4.246 4.340 0.136 0.000 0.208 26 L C 2.587 179.590 176.870 0.222 0.000 1.073 26 L CA 1.714 56.593 54.840 0.065 0.000 0.745 26 L CB -0.718 41.264 42.059 -0.129 0.000 0.894 26 L HN 0.366 nan 8.230 nan 0.000 0.432 27 E N 0.275 120.566 120.200 0.152 0.000 2.110 27 E HA -0.202 4.230 4.350 0.136 0.000 0.193 27 E C 2.305 179.013 176.600 0.180 0.000 0.988 27 E CA 1.078 57.575 56.400 0.161 0.000 0.804 27 E CB -0.140 29.628 29.700 0.113 0.000 0.745 27 E HN 0.507 nan 8.360 nan 0.000 0.458 28 A N 1.367 124.302 122.820 0.192 0.000 1.902 28 A HA -0.163 4.239 4.320 0.136 0.000 0.217 28 A C 2.179 179.939 177.584 0.294 0.000 1.181 28 A CA 1.009 53.205 52.037 0.264 0.000 0.623 28 A CB -0.554 18.573 19.000 0.211 0.000 0.818 28 A HN 0.120 nan 8.150 nan 0.000 0.443 29 I N -0.078 120.641 120.570 0.249 0.000 2.226 29 I HA -0.250 4.002 4.170 0.136 0.000 0.245 29 I C 1.868 178.047 176.117 0.103 0.000 1.100 29 I CA 1.545 62.966 61.300 0.201 0.000 1.374 29 I CB -0.437 37.747 38.000 0.307 0.000 1.057 29 I HN 0.249 nan 8.210 nan 0.000 0.413 30 D N 0.317 120.826 120.400 0.182 0.000 2.117 30 D HA -0.127 4.595 4.640 0.136 0.000 0.198 30 D C 2.249 178.515 176.300 -0.056 0.000 0.982 30 D CA 1.506 55.582 54.000 0.127 0.000 0.828 30 D CB -0.360 40.632 40.800 0.319 0.000 0.967 30 D HN 0.254 nan 8.370 nan 0.000 0.464 31 T N 0.094 114.660 114.554 0.021 0.000 2.708 31 T HA -0.203 4.229 4.350 0.136 0.000 0.266 31 T C 1.814 176.413 174.700 -0.169 0.000 1.037 31 T CA 0.934 63.013 62.100 -0.035 0.000 1.146 31 T CB -0.519 68.379 68.868 0.049 0.000 0.865 31 T HN 0.199 nan 8.240 nan 0.000 0.435 32 Y N 0.866 120.965 120.300 -0.335 0.000 2.165 32 Y HA -0.223 4.408 4.550 0.136 0.000 0.286 32 Y C 2.546 178.214 175.900 -0.386 0.000 1.155 32 Y CA 0.893 58.699 58.100 -0.490 0.000 1.164 32 Y CB -0.559 37.526 38.460 -0.625 0.000 0.978 32 Y HN 0.225 nan 8.280 nan 0.000 0.513 33 C N 0.119 119.180 119.300 -0.398 0.000 2.467 33 C HA -0.076 4.466 4.460 0.136 0.000 0.279 33 C C 2.451 177.050 174.990 -0.652 0.000 1.347 33 C CA 1.012 59.637 59.018 -0.655 0.000 1.748 33 C CB -0.885 26.151 27.740 -1.174 0.000 1.977 33 C HN 0.589 nan 8.230 nan 0.000 0.501 34 E N 0.289 120.160 120.200 -0.547 0.000 2.107 34 E HA -0.157 4.275 4.350 0.136 0.000 0.191 34 E C 2.273 178.762 176.600 -0.185 0.000 0.982 34 E CA 0.891 57.150 56.400 -0.236 0.000 0.809 34 E CB -0.049 29.587 29.700 -0.106 0.000 0.756 34 E HN 0.660 nan 8.360 nan 0.000 0.459 35 Q N -0.204 119.442 119.800 -0.256 0.000 2.339 35 Q HA 0.067 4.489 4.340 0.136 0.000 0.205 35 Q C 1.554 177.377 176.000 -0.296 0.000 0.925 35 Q CA 0.611 56.275 55.803 -0.231 0.000 0.898 35 Q CB 0.504 29.114 28.738 -0.213 0.000 1.013 35 Q HN 0.085 nan 8.270 nan 0.000 0.504 36 K N 0.634 120.741 120.400 -0.488 0.000 2.354 36 K HA 0.259 4.661 4.320 0.136 0.000 0.210 36 K C 0.120 176.489 176.600 -0.384 0.000 1.184 36 K CA 0.577 56.538 56.287 -0.544 0.000 0.880 36 K CB 0.919 32.816 32.500 -1.005 0.000 1.328 36 K HN 0.072 nan 8.250 nan 0.000 0.466 37 E N 0.237 120.184 120.200 -0.423 0.000 2.294 37 E HA 0.103 4.535 4.350 0.136 0.000 0.272 37 E C -1.618 174.968 176.600 -0.024 0.000 0.896 37 E CA -0.510 55.824 56.400 -0.110 0.000 0.802 37 E CB 1.643 31.361 29.700 0.029 0.000 1.267 37 E HN 0.051 nan 8.360 nan 0.000 0.406 38 W N 3.470 124.723 121.300 -0.077 0.000 2.231 38 W HA 0.293 5.034 4.660 0.135 0.000 0.341 38 W C -0.479 176.089 176.519 0.081 0.000 1.298 38 W CA 0.489 57.831 57.345 -0.005 0.000 1.266 38 W CB 0.528 30.020 29.460 0.053 0.000 1.172 38 W HN 0.552 nan 8.180 nan 0.000 0.568 39 A N 6.304 128.692 122.820 -0.720 0.000 2.609 39 A HA 0.480 4.882 4.320 0.136 0.000 0.291 39 A C -0.339 176.543 177.584 -1.170 0.000 1.096 39 A CA -0.715 50.955 52.037 -0.611 0.000 0.684 39 A CB 1.194 20.184 19.000 -0.017 0.000 1.282 39 A HN 0.892 nan 8.150 nan 0.000 0.412 40 M N 0.680 119.821 119.600 -0.764 0.000 2.866 40 M HA 0.254 4.816 4.480 0.136 0.000 0.231 40 M C -0.495 175.646 176.300 -0.264 0.000 1.302 40 M CA -0.051 54.913 55.300 -0.559 0.000 1.083 40 M CB -1.501 30.961 32.600 -0.229 0.000 1.499 40 M HN 0.550 nan 8.290 nan 0.000 0.451 41 N N 0.271 118.854 118.700 -0.196 0.000 2.482 41 N HA 0.059 4.881 4.740 0.136 0.000 0.260 41 N C 1.065 176.437 175.510 -0.230 0.000 1.236 41 N CA -0.384 52.571 53.050 -0.159 0.000 0.938 41 N CB 1.606 39.831 38.487 -0.436 0.000 1.128 41 N HN 0.184 nan 8.380 nan 0.000 0.448 42 V N 1.580 121.469 119.914 -0.043 0.000 2.469 42 V HA -0.043 4.159 4.120 0.136 0.000 0.251 42 V C 1.030 177.038 176.094 -0.143 0.000 1.064 42 V CA 2.148 64.469 62.300 0.036 0.000 1.066 42 V CB -1.411 30.570 31.823 0.264 0.000 0.667 42 V HN 1.038 nan 8.190 nan 0.000 0.461 43 G N -0.477 108.118 108.800 -0.341 0.000 2.760 43 G HA2 -0.299 3.743 3.960 0.136 0.000 0.246 43 G HA3 -0.299 3.743 3.960 0.136 0.000 0.246 43 G C 0.003 174.907 174.900 0.007 0.000 1.359 43 G CA 0.290 45.132 45.100 -0.429 0.000 0.861 43 G HN 0.402 nan 8.290 nan 0.000 0.541 44 D N -0.434 119.982 120.400 0.026 0.000 2.123 44 D HA 0.031 4.753 4.640 0.136 0.000 0.200 44 D C 2.436 178.779 176.300 0.072 0.000 0.976 44 D CA 1.762 55.836 54.000 0.124 0.000 0.831 44 D CB -0.028 40.860 40.800 0.146 0.000 0.974 44 D HN 0.483 nan 8.370 nan 0.000 0.469 45 K N 0.124 120.553 120.400 0.049 0.000 2.001 45 K HA -0.076 4.326 4.320 0.136 0.000 0.208 45 K C 2.172 178.810 176.600 0.063 0.000 1.048 45 K CA 0.950 57.286 56.287 0.082 0.000 0.932 45 K CB -0.006 32.586 32.500 0.153 0.000 0.715 45 K HN 0.071 nan 8.250 nan 0.000 0.437 46 K N 0.161 120.592 120.400 0.051 0.000 2.148 46 K HA -0.062 4.340 4.320 0.136 0.000 0.204 46 K C 2.245 178.860 176.600 0.025 0.000 1.050 46 K CA 1.073 57.386 56.287 0.044 0.000 0.942 46 K CB -0.178 32.361 32.500 0.065 0.000 0.724 46 K HN 0.257 nan 8.250 nan 0.000 0.446 47 G N 1.966 110.795 108.800 0.048 0.000 2.450 47 G HA2 -0.265 3.777 3.960 0.136 0.000 0.220 47 G HA3 -0.265 3.777 3.960 0.136 0.000 0.220 47 G C 1.287 176.177 174.900 -0.017 0.000 1.130 47 G CA 0.723 45.845 45.100 0.036 0.000 0.760 47 G HN 0.249 nan 8.290 nan 0.000 0.557 48 K N -0.213 120.185 120.400 -0.004 0.000 2.148 48 K HA 0.076 4.478 4.320 0.136 0.000 0.204 48 K C 2.353 178.912 176.600 -0.069 0.000 1.050 48 K CA 0.735 57.005 56.287 -0.027 0.000 0.942 48 K CB -0.156 32.341 32.500 -0.006 0.000 0.724 48 K HN 0.355 nan 8.250 nan 0.000 0.446 49 I N 0.448 120.969 120.570 -0.082 0.000 2.286 49 I HA -0.240 4.012 4.170 0.136 0.000 0.245 49 I C 2.146 178.174 176.117 -0.150 0.000 1.104 49 I CA 0.822 62.030 61.300 -0.154 0.000 1.397 49 I CB -0.272 37.635 38.000 -0.154 0.000 1.072 49 I HN -0.097 nan 8.210 nan 0.000 0.417 50 V N 1.054 120.890 119.914 -0.130 0.000 2.287 50 V HA -0.329 3.873 4.120 0.136 0.000 0.248 50 V C 2.119 178.121 176.094 -0.153 0.000 1.053 50 V CA 2.147 64.334 62.300 -0.190 0.000 1.027 50 V CB -0.734 30.891 31.823 -0.331 0.000 0.646 50 V HN 0.401 nan 8.190 nan 0.000 0.447 51 D N 0.447 120.773 120.400 -0.125 0.000 2.104 51 D HA -0.160 4.562 4.640 0.136 0.000 0.194 51 D C 2.213 178.467 176.300 -0.075 0.000 0.994 51 D CA 1.806 55.749 54.000 -0.095 0.000 0.830 51 D CB -0.455 40.300 40.800 -0.075 0.000 0.959 51 D HN 0.459 nan 8.370 nan 0.000 0.452 52 A N 0.395 123.163 122.820 -0.087 0.000 1.933 52 A HA -0.118 4.284 4.320 0.136 0.000 0.218 52 A C 2.504 180.058 177.584 -0.049 0.000 1.175 52 A CA 1.146 53.134 52.037 -0.081 0.000 0.628 52 A CB -0.620 18.306 19.000 -0.124 0.000 0.814 52 A HN 0.158 nan 8.150 nan 0.000 0.444 53 V N 0.654 120.540 119.914 -0.045 0.000 2.358 53 V HA -0.227 3.975 4.120 0.136 0.000 0.246 53 V C 2.432 178.598 176.094 0.120 0.000 1.047 53 V CA 1.626 63.967 62.300 0.069 0.000 1.035 53 V CB -0.630 31.220 31.823 0.045 0.000 0.658 53 V HN 0.526 nan 8.190 nan 0.000 0.452 54 I N 0.014 120.599 120.570 0.025 0.000 2.163 54 I HA -0.305 3.946 4.170 0.136 0.000 0.243 54 I C 2.623 178.759 176.117 0.032 0.000 1.085 54 I CA 1.841 63.156 61.300 0.025 0.000 1.347 54 I CB -0.981 36.999 38.000 -0.033 0.000 1.044 54 I HN 0.434 nan 8.210 nan 0.000 0.408 55 Q N 0.499 120.299 119.800 0.000 0.000 2.124 55 Q HA -0.202 4.220 4.340 0.136 0.000 0.202 55 Q C 2.005 177.991 176.000 -0.024 0.000 0.977 55 Q CA 1.321 57.115 55.803 -0.014 0.000 0.850 55 Q CB -0.080 28.641 28.738 -0.028 0.000 0.901 55 Q HN 0.555 nan 8.270 nan 0.000 0.429 56 E N -0.646 119.538 120.200 -0.026 0.000 2.274 56 E HA -0.116 4.316 4.350 0.136 0.000 0.194 56 E C 1.428 177.848 176.600 -0.299 0.000 0.996 56 E CA 0.597 56.917 56.400 -0.133 0.000 0.840 56 E CB 0.212 29.835 29.700 -0.128 0.000 0.772 56 E HN 0.478 nan 8.360 nan 0.000 0.491 57 H N -0.565 118.509 119.070 0.007 0.000 2.855 57 H HA 0.122 4.815 4.556 0.228 0.000 0.259 57 H C 0.136 175.470 175.328 0.010 0.000 0.972 57 H CA 0.204 56.262 56.048 0.017 0.000 1.213 57 H CB 0.820 30.599 29.762 0.028 0.000 1.451 57 H HN 0.006 nan 8.280 nan 0.000 0.484 58 Q N 0.885 120.735 119.800 0.084 0.000 2.439 58 Q HA -0.115 4.307 4.340 0.136 0.000 0.325 58 Q C -2.273 173.761 176.000 0.057 0.000 1.372 58 Q CA 0.264 56.094 55.803 0.045 0.000 0.909 58 Q CB -1.720 27.029 28.738 0.018 0.000 1.167 58 Q HN 0.527 nan 8.270 nan 0.000 0.418 59 P HA 0.090 nan 4.420 nan 0.000 0.268 59 P C 0.338 177.656 177.300 0.029 0.000 1.205 59 P CA 0.063 63.194 63.100 0.051 0.000 0.771 59 P CB 1.017 32.741 31.700 0.040 0.000 0.858 60 S N 0.846 116.563 115.700 0.028 0.000 2.439 60 S HA 0.081 4.633 4.470 0.136 0.000 0.224 60 S C 0.817 175.426 174.600 0.015 0.000 1.029 60 S CA 0.227 58.439 58.200 0.019 0.000 0.946 60 S CB 0.222 63.434 63.200 0.020 0.000 0.797 60 S HN 0.363 nan 8.310 nan 0.000 0.504 61 V N 2.887 122.811 119.914 0.016 0.000 2.409 61 V HA 0.520 4.721 4.120 0.136 0.000 0.290 61 V C -1.121 174.977 176.094 0.007 0.000 1.017 61 V CA -0.719 61.588 62.300 0.011 0.000 0.841 61 V CB 1.516 33.348 31.823 0.015 0.000 1.003 61 V HN 0.237 nan 8.190 nan 0.000 0.426 62 L N 6.261 127.484 121.223 -0.000 0.000 2.333 62 L HA 0.773 5.195 4.340 0.136 0.000 0.280 62 L C -1.083 175.779 176.870 -0.014 0.000 1.004 62 L CA -0.435 54.403 54.840 -0.003 0.000 0.820 62 L CB 1.624 43.681 42.059 -0.004 0.000 1.247 62 L HN 0.608 nan 8.230 nan 0.000 0.416 63 L N 4.575 125.786 121.223 -0.019 0.000 2.296 63 L HA 0.577 4.999 4.340 0.136 0.000 0.286 63 L C -0.564 176.283 176.870 -0.038 0.000 1.023 63 L CA 0.045 54.857 54.840 -0.047 0.000 0.812 63 L CB 1.486 43.504 42.059 -0.069 0.000 1.223 63 L HN 0.823 nan 8.230 nan 0.000 0.421 64 E N 5.219 125.389 120.200 -0.049 0.000 2.171 64 E HA 0.463 4.895 4.350 0.136 0.000 0.271 64 E C -1.675 174.824 176.600 -0.168 0.000 0.916 64 E CA -0.651 55.728 56.400 -0.036 0.000 0.774 64 E CB 1.188 30.921 29.700 0.055 0.000 1.128 64 E HN 0.704 nan 8.360 nan 0.000 0.403 65 L N 4.475 125.506 121.223 -0.320 0.000 2.277 65 L HA 0.592 5.014 4.340 0.136 0.000 0.284 65 L C 0.064 176.655 176.870 -0.464 0.000 1.028 65 L CA -0.484 54.036 54.840 -0.534 0.000 0.835 65 L CB 1.305 42.748 42.059 -1.027 0.000 1.215 65 L HN 0.884 nan 8.230 nan 0.000 0.425 66 G N 2.149 110.788 108.800 -0.270 0.000 3.238 66 G HA2 0.062 4.104 3.960 0.136 0.000 0.684 66 G HA3 0.062 4.104 3.960 0.136 0.000 0.684 66 G C 0.148 175.013 174.900 -0.059 0.000 1.156 66 G CA -0.182 44.818 45.100 -0.167 0.000 1.048 66 G HN 0.781 nan 8.290 nan 0.000 0.462 67 A N 2.943 125.755 122.820 -0.014 0.000 1.942 67 A HA 0.565 4.967 4.320 0.136 0.000 0.209 67 A C 1.429 179.106 177.584 0.155 0.000 1.214 67 A CA 1.679 53.751 52.037 0.059 0.000 0.686 67 A CB -0.206 18.806 19.000 0.019 0.000 0.871 67 A HN 2.371 nan 8.150 nan 0.000 0.460 68 Y N -1.206 119.074 120.300 -0.033 0.000 2.852 68 Y HA -0.452 4.180 4.550 0.135 0.000 0.469 68 Y C 1.631 177.537 175.900 0.009 0.000 1.168 68 Y CA 1.300 59.393 58.100 -0.013 0.000 2.632 68 Y CB -1.490 36.971 38.460 0.002 0.000 1.196 68 Y HN 0.324 nan 8.280 nan 0.000 0.624 69 C N 1.191 120.336 119.300 -0.259 0.000 2.906 69 C HA 0.559 5.101 4.460 0.136 0.000 0.274 69 C C 1.608 176.568 174.990 -0.050 0.000 1.257 69 C CA 0.833 59.694 59.018 -0.262 0.000 1.695 69 C CB -0.367 27.135 27.740 -0.397 0.000 1.958 69 C HN 1.517 nan 8.230 nan 0.000 0.619 70 G N -0.311 108.519 108.800 0.050 0.000 2.159 70 G HA2 -0.347 3.695 3.960 0.136 0.000 0.227 70 G HA3 -0.347 3.695 3.960 0.136 0.000 0.227 70 G C 0.420 175.389 174.900 0.115 0.000 0.986 70 G CA 0.389 45.530 45.100 0.069 0.000 0.651 70 G HN 0.470 nan 8.290 nan 0.000 0.523 71 Y N 2.577 122.906 120.300 0.048 0.000 2.070 71 Y HA -0.167 4.463 4.550 0.134 0.000 0.280 71 Y C 2.968 178.898 175.900 0.049 0.000 1.148 71 Y CA 3.443 61.578 58.100 0.060 0.000 1.125 71 Y CB -0.343 38.173 38.460 0.093 0.000 0.975 71 Y HN 0.591 nan 8.280 nan 0.000 0.492 72 S N 0.301 116.168 115.700 0.278 0.000 2.402 72 S HA -0.156 4.396 4.470 0.136 0.000 0.229 72 S C 2.152 176.756 174.600 0.006 0.000 1.021 72 S CA 0.806 59.080 58.200 0.123 0.000 0.974 72 S CB -1.022 62.337 63.200 0.266 0.000 0.800 72 S HN 0.556 nan 8.310 nan 0.000 0.484 73 A N 1.620 124.464 122.820 0.041 0.000 1.902 73 A HA 0.078 4.480 4.320 0.136 0.000 0.217 73 A C 2.413 179.973 177.584 -0.041 0.000 1.181 73 A CA 1.611 53.649 52.037 0.003 0.000 0.623 73 A CB -1.111 17.900 19.000 0.019 0.000 0.818 73 A HN 0.443 nan 8.150 nan 0.000 0.443 74 V N -0.113 119.765 119.914 -0.060 0.000 2.343 74 V HA -0.249 3.953 4.120 0.136 0.000 0.247 74 V C 2.640 178.652 176.094 -0.137 0.000 1.051 74 V CA 2.317 64.564 62.300 -0.088 0.000 1.036 74 V CB -0.796 30.973 31.823 -0.090 0.000 0.654 74 V HN 0.661 nan 8.190 nan 0.000 0.451 75 R N -0.434 119.936 120.500 -0.217 0.000 2.073 75 R HA -0.152 4.270 4.340 0.136 0.000 0.234 75 R C 2.316 178.522 176.300 -0.157 0.000 1.134 75 R CA 1.920 57.879 56.100 -0.234 0.000 0.952 75 R CB -0.218 29.890 30.300 -0.321 0.000 0.850 75 R HN 0.427 nan 8.270 nan 0.000 0.433 76 M N -0.538 118.976 119.600 -0.143 0.000 2.156 76 M HA -0.023 4.538 4.480 0.136 0.000 0.264 76 M C 2.465 178.716 176.300 -0.081 0.000 1.067 76 M CA 1.513 56.741 55.300 -0.120 0.000 1.131 76 M CB -0.196 32.328 32.600 -0.127 0.000 1.368 76 M HN 0.288 nan 8.290 nan 0.000 0.416 77 A N 1.485 124.264 122.820 -0.068 0.000 1.978 77 A HA -0.203 4.199 4.320 0.136 0.000 0.220 77 A C 2.142 179.698 177.584 -0.048 0.000 1.170 77 A CA 1.921 53.929 52.037 -0.048 0.000 0.636 77 A CB -0.890 18.087 19.000 -0.038 0.000 0.810 77 A HN 0.626 nan 8.150 nan 0.000 0.448 78 R N -0.224 120.240 120.500 -0.060 0.000 2.237 78 R HA 0.055 4.477 4.340 0.136 0.000 0.219 78 R C 0.990 177.261 176.300 -0.048 0.000 1.080 78 R CA 1.495 57.563 56.100 -0.054 0.000 0.995 78 R CB -0.456 29.807 30.300 -0.062 0.000 0.875 78 R HN 0.474 nan 8.270 nan 0.000 0.462 79 L N 1.133 122.325 121.223 -0.051 0.000 2.640 79 L HA 0.301 4.722 4.340 0.136 0.000 0.230 79 L C 0.481 177.332 176.870 -0.031 0.000 1.123 79 L CA -0.325 54.490 54.840 -0.042 0.000 0.900 79 L CB 0.187 42.217 42.059 -0.049 0.000 1.146 79 L HN 0.071 nan 8.230 nan 0.000 0.484 80 L N -0.585 120.621 121.223 -0.029 0.000 2.418 80 L HA 0.253 4.675 4.340 0.136 0.000 0.265 80 L C 0.586 177.446 176.870 -0.016 0.000 1.143 80 L CA -0.144 54.685 54.840 -0.019 0.000 0.809 80 L CB 1.299 43.347 42.059 -0.018 0.000 1.124 80 L HN 0.019 nan 8.230 nan 0.000 0.456 81 S N 1.182 116.876 115.700 -0.010 0.000 2.652 81 S HA 0.336 4.888 4.470 0.136 0.000 0.270 81 S C -2.297 172.299 174.600 -0.008 0.000 1.243 81 S CA -1.017 57.178 58.200 -0.009 0.000 0.999 81 S CB 0.877 64.074 63.200 -0.005 0.000 0.973 81 S HN 0.405 nan 8.310 nan 0.000 0.544 82 P HA 0.181 nan 4.420 nan 0.000 0.265 82 P C 0.904 178.202 177.300 -0.003 0.000 1.193 82 P CA 0.909 64.004 63.100 -0.007 0.000 0.765 82 P CB 0.024 31.720 31.700 -0.007 0.000 0.823 83 G N 1.525 110.324 108.800 -0.002 0.000 2.253 83 G HA2 -0.229 3.813 3.960 0.136 0.000 0.251 83 G HA3 -0.229 3.813 3.960 0.136 0.000 0.251 83 G C 0.518 175.420 174.900 0.003 0.000 0.998 83 G CA 0.143 45.244 45.100 0.001 0.000 0.621 83 G HN 0.875 nan 8.290 nan 0.000 0.524 84 A N 0.308 123.129 122.820 0.002 0.000 2.406 84 A HA 0.729 5.131 4.320 0.136 0.000 0.243 84 A C 0.758 178.343 177.584 0.002 0.000 1.082 84 A CA 1.073 53.112 52.037 0.003 0.000 0.786 84 A CB 0.200 19.201 19.000 0.001 0.000 1.029 84 A HN 1.585 nan 8.150 nan 0.000 0.495 85 R N 0.153 120.655 120.500 0.003 0.000 2.698 85 R HA 0.691 5.113 4.340 0.136 0.000 0.275 85 R C -1.847 174.451 176.300 -0.003 0.000 1.001 85 R CA -0.842 55.260 56.100 0.002 0.000 0.896 85 R CB 1.114 31.420 30.300 0.009 0.000 1.218 85 R HN 0.553 nan 8.270 nan 0.000 0.462 86 L N 3.333 124.551 121.223 -0.008 0.000 2.296 86 L HA 0.555 4.976 4.340 0.136 0.000 0.286 86 L C -1.235 175.622 176.870 -0.021 0.000 1.023 86 L CA -0.743 54.088 54.840 -0.014 0.000 0.812 86 L CB 1.455 43.504 42.059 -0.016 0.000 1.223 86 L HN 0.728 nan 8.230 nan 0.000 0.421 87 I N 4.325 124.873 120.570 -0.037 0.000 2.339 87 I HA 0.345 4.597 4.170 0.136 0.000 0.290 87 I C -0.035 176.030 176.117 -0.086 0.000 0.994 87 I CA -0.293 60.964 61.300 -0.072 0.000 1.191 87 I CB 1.730 39.667 38.000 -0.106 0.000 1.343 87 I HN 0.601 nan 8.210 nan 0.000 0.458 88 T N 7.514 122.017 114.554 -0.086 0.000 2.812 88 T HA 0.647 5.078 4.350 0.136 0.000 0.282 88 T C -0.617 174.016 174.700 -0.112 0.000 0.990 88 T CA -0.401 61.650 62.100 -0.082 0.000 0.960 88 T CB 0.589 69.434 68.868 -0.037 0.000 0.948 88 T HN 0.323 nan 8.240 nan 0.000 0.438 89 I N 4.069 124.556 120.570 -0.138 0.000 2.354 89 I HA 0.560 4.811 4.170 0.136 0.000 0.292 89 I C -0.348 175.694 176.117 -0.124 0.000 0.989 89 I CA -0.782 60.430 61.300 -0.147 0.000 1.188 89 I CB 1.776 39.669 38.000 -0.177 0.000 1.342 89 I HN 0.521 nan 8.210 nan 0.000 0.457 90 E N 5.835 125.980 120.200 -0.091 0.000 2.263 90 E HA 0.312 4.744 4.350 0.136 0.000 0.268 90 E C -0.316 176.247 176.600 -0.061 0.000 0.884 90 E CA -0.448 55.905 56.400 -0.078 0.000 0.766 90 E CB 1.831 31.503 29.700 -0.047 0.000 1.196 90 E HN 0.627 nan 8.360 nan 0.000 0.416 91 I N 3.270 123.795 120.570 -0.075 0.000 2.617 91 I HA 0.059 4.311 4.170 0.136 0.000 0.256 91 I C 0.309 176.419 176.117 -0.011 0.000 1.167 91 I CA 0.363 61.638 61.300 -0.043 0.000 1.469 91 I CB 0.234 38.202 38.000 -0.053 0.000 1.098 91 I HN 0.442 nan 8.210 nan 0.000 0.436 92 N N 1.153 119.847 118.700 -0.009 0.000 2.414 92 N HA 0.130 4.952 4.740 0.136 0.000 0.256 92 N C -1.982 173.538 175.510 0.017 0.000 1.029 92 N CA -1.502 51.562 53.050 0.023 0.000 0.948 92 N CB 1.686 40.204 38.487 0.051 0.000 1.102 92 N HN -0.047 nan 8.380 nan 0.000 0.496 93 P HA -0.076 nan 4.420 nan 0.000 0.218 93 P C 0.543 177.849 177.300 0.009 0.000 1.149 93 P CA 0.993 64.100 63.100 0.013 0.000 0.817 93 P CB 0.439 32.150 31.700 0.017 0.000 0.785 94 D N -1.171 119.238 120.400 0.014 0.000 2.117 94 D HA -0.109 4.613 4.640 0.136 0.000 0.198 94 D C 1.922 178.217 176.300 -0.009 0.000 0.982 94 D CA 0.995 54.998 54.000 0.006 0.000 0.828 94 D CB -0.631 40.178 40.800 0.014 0.000 0.967 94 D HN 0.155 nan 8.370 nan 0.000 0.464 95 C N 1.348 120.649 119.300 0.001 0.000 2.425 95 C HA -0.057 4.485 4.460 0.136 0.000 0.277 95 C C 2.983 177.958 174.990 -0.025 0.000 1.280 95 C CA 0.730 59.736 59.018 -0.020 0.000 1.744 95 C CB -0.929 26.832 27.740 0.035 0.000 1.989 95 C HN 0.358 nan 8.230 nan 0.000 0.491 96 A N 0.652 123.466 122.820 -0.011 0.000 1.877 96 A HA 0.012 4.414 4.320 0.136 0.000 0.216 96 A C 2.384 179.960 177.584 -0.014 0.000 1.186 96 A CA 2.183 54.213 52.037 -0.012 0.000 0.620 96 A CB -0.964 18.031 19.000 -0.008 0.000 0.822 96 A HN 0.577 nan 8.150 nan 0.000 0.443 97 A N -0.057 122.755 122.820 -0.014 0.000 1.908 97 A HA -0.119 4.283 4.320 0.136 0.000 0.218 97 A C 2.134 179.701 177.584 -0.027 0.000 1.181 97 A CA 1.599 53.626 52.037 -0.015 0.000 0.627 97 A CB -0.650 18.343 19.000 -0.012 0.000 0.818 97 A HN 0.513 nan 8.150 nan 0.000 0.445 98 I N -0.644 119.899 120.570 -0.045 0.000 2.163 98 I HA -0.249 4.003 4.170 0.136 0.000 0.243 98 I C 2.642 178.726 176.117 -0.055 0.000 1.085 98 I CA 1.835 63.094 61.300 -0.068 0.000 1.347 98 I CB -0.703 37.229 38.000 -0.114 0.000 1.044 98 I HN 0.258 nan 8.210 nan 0.000 0.408 99 T N -0.319 114.208 114.554 -0.044 0.000 2.684 99 T HA -0.282 4.150 4.350 0.136 0.000 0.267 99 T C 1.839 176.535 174.700 -0.007 0.000 1.036 99 T CA 1.659 63.746 62.100 -0.021 0.000 1.148 99 T CB -0.244 68.618 68.868 -0.009 0.000 0.863 99 T HN 0.254 nan 8.240 nan 0.000 0.436 100 Q N 0.874 120.671 119.800 -0.006 0.000 2.124 100 Q HA -0.045 4.376 4.340 0.136 0.000 0.202 100 Q C 2.268 178.276 176.000 0.013 0.000 0.977 100 Q CA 1.539 57.344 55.803 0.004 0.000 0.850 100 Q CB -0.200 28.540 28.738 0.004 0.000 0.901 100 Q HN 0.285 nan 8.270 nan 0.000 0.429 101 R N -0.775 119.727 120.500 0.004 0.000 2.081 101 R HA -0.100 4.322 4.340 0.136 0.000 0.235 101 R C 2.009 178.333 176.300 0.041 0.000 1.131 101 R CA 1.797 57.906 56.100 0.014 0.000 0.960 101 R CB -0.404 29.884 30.300 -0.020 0.000 0.856 101 R HN 0.389 nan 8.270 nan 0.000 0.436 102 M N -0.748 118.862 119.600 0.015 0.000 2.099 102 M HA -0.072 4.489 4.480 0.136 0.000 0.262 102 M C 1.825 178.176 176.300 0.085 0.000 1.067 102 M CA 1.455 56.778 55.300 0.038 0.000 1.124 102 M CB -0.136 32.465 32.600 0.002 0.000 1.353 102 M HN 0.041 nan 8.290 nan 0.000 0.410 103 V N 0.692 120.634 119.914 0.048 0.000 2.287 103 V HA -0.318 3.884 4.120 0.136 0.000 0.248 103 V C 1.936 178.057 176.094 0.045 0.000 1.053 103 V CA 2.212 64.533 62.300 0.036 0.000 1.027 103 V CB -0.999 30.833 31.823 0.016 0.000 0.646 103 V HN 0.438 nan 8.190 nan 0.000 0.447 104 D N -0.715 119.718 120.400 0.056 0.000 2.097 104 D HA -0.171 4.551 4.640 0.136 0.000 0.195 104 D C 1.871 178.209 176.300 0.064 0.000 0.989 104 D CA 1.267 55.296 54.000 0.047 0.000 0.827 104 D CB -0.387 40.443 40.800 0.050 0.000 0.966 104 D HN 0.446 nan 8.370 nan 0.000 0.456 105 F N 1.471 121.405 119.950 -0.027 0.000 2.171 105 F HA -0.132 4.476 4.527 0.135 0.000 0.300 105 F C 2.061 177.844 175.800 -0.028 0.000 1.090 105 F CA 1.377 59.359 58.000 -0.029 0.000 1.293 105 F CB -0.015 38.966 39.000 -0.031 0.000 1.013 105 F HN -0.067 nan 8.300 nan 0.000 0.486 106 A N -0.271 122.614 122.820 0.108 0.000 2.235 106 A HA 0.301 4.703 4.320 0.136 0.000 0.208 106 A C 1.834 179.384 177.584 -0.057 0.000 1.172 106 A CA 0.824 52.874 52.037 0.023 0.000 0.786 106 A CB -1.474 17.556 19.000 0.050 0.000 0.804 106 A HN 0.974 nan 8.150 nan 0.000 0.479 107 G N -1.799 106.958 108.800 -0.072 0.000 2.143 107 G HA2 -0.233 3.809 3.960 0.136 0.000 0.248 107 G HA3 -0.233 3.809 3.960 0.136 0.000 0.248 107 G C 0.494 175.368 174.900 -0.042 0.000 0.991 107 G CA 0.566 45.624 45.100 -0.070 0.000 0.689 107 G HN 0.292 nan 8.290 nan 0.000 0.522 108 M N 0.045 119.629 119.600 -0.026 0.000 2.419 108 M HA 0.172 4.734 4.480 0.136 0.000 0.252 108 M C 2.186 178.478 176.300 -0.013 0.000 1.143 108 M CA 0.831 56.119 55.300 -0.021 0.000 0.985 108 M CB 0.064 32.652 32.600 -0.021 0.000 1.489 108 M HN 0.619 nan 8.290 nan 0.000 0.484 109 K N -0.140 120.253 120.400 -0.011 0.000 2.209 109 K HA -0.132 4.270 4.320 0.136 0.000 0.204 109 K C 0.540 177.137 176.600 -0.004 0.000 1.048 109 K CA 1.389 57.673 56.287 -0.004 0.000 0.940 109 K CB -0.107 32.392 32.500 -0.001 0.000 0.729 109 K HN 0.111 nan 8.250 nan 0.000 0.451 110 D N 0.852 121.247 120.400 -0.009 0.000 2.363 110 D HA -0.025 4.696 4.640 0.136 0.000 0.220 110 D C 1.170 177.467 176.300 -0.005 0.000 0.994 110 D CA 0.638 54.634 54.000 -0.007 0.000 0.890 110 D CB 0.312 41.106 40.800 -0.010 0.000 0.906 110 D HN 0.224 nan 8.370 nan 0.000 0.530 111 K N 0.067 120.462 120.400 -0.007 0.000 2.354 111 K HA 0.163 4.565 4.320 0.136 0.000 0.194 111 K C 0.154 176.751 176.600 -0.005 0.000 1.038 111 K CA 0.102 56.384 56.287 -0.008 0.000 1.052 111 K CB 1.871 34.362 32.500 -0.015 0.000 0.861 111 K HN -0.031 nan 8.250 nan 0.000 0.535 112 V N 1.614 121.526 119.914 -0.002 0.000 2.540 112 V HA 0.282 4.484 4.120 0.136 0.000 0.302 112 V C -0.379 175.717 176.094 0.005 0.000 1.035 112 V CA -0.712 61.587 62.300 -0.003 0.000 0.873 112 V CB 1.996 33.816 31.823 -0.005 0.000 0.992 112 V HN -0.042 nan 8.190 nan 0.000 0.428 113 T N 5.942 120.498 114.554 0.003 0.000 2.821 113 T HA 0.484 4.916 4.350 0.136 0.000 0.307 113 T C -0.561 174.131 174.700 -0.014 0.000 1.034 113 T CA -0.211 61.897 62.100 0.014 0.000 0.953 113 T CB 0.940 69.832 68.868 0.041 0.000 0.968 113 T HN 0.409 nan 8.240 nan 0.000 0.462 114 L N 5.700 126.921 121.223 -0.004 0.000 2.292 114 L HA 0.664 5.086 4.340 0.136 0.000 0.284 114 L C -0.808 176.050 176.870 -0.021 0.000 1.065 114 L CA -0.213 54.614 54.840 -0.022 0.000 0.806 114 L CB 0.878 42.932 42.059 -0.007 0.000 1.175 114 L HN 0.388 nan 8.230 nan 0.000 0.431 115 V N 5.710 125.582 119.914 -0.071 0.000 2.487 115 V HA 0.443 4.645 4.120 0.136 0.000 0.298 115 V C -0.397 175.666 176.094 -0.052 0.000 1.028 115 V CA -0.827 61.427 62.300 -0.076 0.000 0.860 115 V CB 1.791 33.463 31.823 -0.252 0.000 0.991 115 V HN 0.504 nan 8.190 nan 0.000 0.427 116 V N 4.276 124.185 119.914 -0.008 0.000 2.383 116 V HA 0.947 5.149 4.120 0.136 0.000 0.275 116 V C 0.714 176.807 176.094 -0.001 0.000 1.036 116 V CA 0.635 62.931 62.300 -0.006 0.000 0.889 116 V CB 0.590 32.419 31.823 0.009 0.000 0.985 116 V HN 1.239 nan 8.190 nan 0.000 0.459 117 G N 3.510 112.300 108.800 -0.016 0.000 2.337 117 G HA2 0.549 4.591 3.960 0.136 0.000 0.298 117 G HA3 0.549 4.591 3.960 0.136 0.000 0.298 117 G C -0.942 173.945 174.900 -0.022 0.000 1.335 117 G CA -0.265 44.831 45.100 -0.007 0.000 0.875 117 G HN 1.010 nan 8.290 nan 0.000 0.579 118 A N 0.005 122.822 122.820 -0.005 0.000 2.363 118 A HA 0.648 5.050 4.320 0.136 0.000 0.270 118 A C 1.774 179.353 177.584 -0.007 0.000 1.121 118 A CA 0.908 52.944 52.037 -0.000 0.000 0.800 118 A CB 0.559 19.573 19.000 0.024 0.000 1.052 118 A HN 2.197 nan 8.150 nan 0.000 0.493 119 S N 1.737 117.432 115.700 -0.008 0.000 2.380 119 S HA -0.313 4.239 4.470 0.136 0.000 0.229 119 S C 1.691 176.293 174.600 0.004 0.000 1.043 119 S CA 1.694 59.878 58.200 -0.027 0.000 1.038 119 S CB -0.548 62.647 63.200 -0.009 0.000 0.872 119 S HN 0.879 nan 8.310 nan 0.000 0.456 120 Q N 1.323 121.145 119.800 0.036 0.000 2.291 120 Q HA -0.114 4.308 4.340 0.136 0.000 0.205 120 Q C 0.801 176.816 176.000 0.026 0.000 0.970 120 Q CA 1.514 57.339 55.803 0.036 0.000 0.876 120 Q CB -0.583 28.181 28.738 0.044 0.000 0.935 120 Q HN 0.526 nan 8.270 nan 0.000 0.455 121 D N 0.624 121.038 120.400 0.023 0.000 2.240 121 D HA 0.041 4.762 4.640 0.136 0.000 0.206 121 D C 1.976 178.294 176.300 0.030 0.000 0.963 121 D CA 0.389 54.405 54.000 0.027 0.000 0.863 121 D CB 0.299 41.116 40.800 0.028 0.000 0.973 121 D HN 0.206 nan 8.370 nan 0.000 0.501 122 I N 0.849 121.425 120.570 0.009 0.000 2.480 122 I HA -0.041 4.211 4.170 0.136 0.000 0.251 122 I C 2.479 178.595 176.117 -0.001 0.000 1.124 122 I CA 0.375 61.675 61.300 0.001 0.000 1.444 122 I CB -0.758 37.191 38.000 -0.084 0.000 1.098 122 I HN -0.042 nan 8.210 nan 0.000 0.428 123 I N 1.765 122.326 120.570 -0.016 0.000 2.151 123 I HA -0.245 4.006 4.170 0.136 0.000 0.243 123 I C -0.472 175.656 176.117 0.019 0.000 1.080 123 I CA 1.944 63.238 61.300 -0.011 0.000 1.339 123 I CB -1.603 36.389 38.000 -0.013 0.000 1.039 123 I HN 0.146 nan 8.210 nan 0.000 0.409 124 P HA -0.135 nan 4.420 nan 0.000 0.230 124 P C 0.888 178.219 177.300 0.052 0.000 1.158 124 P CA 1.187 64.308 63.100 0.035 0.000 0.769 124 P CB -0.012 31.707 31.700 0.032 0.000 0.807 125 Q N -1.608 118.239 119.800 0.079 0.000 2.282 125 Q HA 0.187 4.609 4.340 0.136 0.000 0.206 125 Q C 1.690 177.804 176.000 0.190 0.000 0.878 125 Q CA -0.048 55.827 55.803 0.120 0.000 0.944 125 Q CB -0.176 28.660 28.738 0.163 0.000 1.100 125 Q HN 0.269 nan 8.270 nan 0.000 0.509 126 L N 0.627 121.944 121.223 0.157 0.000 2.083 126 L HA -0.200 4.222 4.340 0.136 0.000 0.209 126 L C 2.124 179.091 176.870 0.162 0.000 1.083 126 L CA 1.434 56.393 54.840 0.198 0.000 0.752 126 L CB -0.199 41.900 42.059 0.067 0.000 0.899 126 L HN 0.181 nan 8.230 nan 0.000 0.433 127 K N 0.359 120.813 120.400 0.090 0.000 2.031 127 K HA -0.169 4.233 4.320 0.136 0.000 0.205 127 K C 2.141 178.767 176.600 0.043 0.000 1.049 127 K CA 1.479 57.802 56.287 0.059 0.000 0.939 127 K CB -0.060 32.463 32.500 0.038 0.000 0.717 127 K HN 0.366 nan 8.250 nan 0.000 0.438 128 K N 0.988 121.409 120.400 0.035 0.000 2.167 128 K HA -0.082 4.320 4.320 0.136 0.000 0.203 128 K C 1.491 178.063 176.600 -0.048 0.000 1.052 128 K CA 1.237 57.524 56.287 0.000 0.000 0.956 128 K CB 0.100 32.602 32.500 0.002 0.000 0.735 128 K HN -0.017 nan 8.250 nan 0.000 0.451 129 K N -0.756 119.599 120.400 -0.075 0.000 2.370 129 K HA 0.086 4.488 4.320 0.136 0.000 0.194 129 K C 0.385 176.629 176.600 -0.592 0.000 1.070 129 K CA 0.257 56.348 56.287 -0.326 0.000 0.998 129 K CB 0.455 32.711 32.500 -0.406 0.000 0.911 129 K HN 0.117 nan 8.250 nan 0.000 0.533 130 Y N 0.742 121.040 120.300 -0.003 0.000 2.588 130 Y HA 0.139 4.772 4.550 0.139 0.000 0.247 130 Y C -0.572 175.326 175.900 -0.003 0.000 1.157 130 Y CA -0.760 57.337 58.100 -0.004 0.000 1.215 130 Y CB 0.562 39.018 38.460 -0.006 0.000 1.245 130 Y HN -0.017 nan 8.280 nan 0.000 0.534 131 D N 0.290 120.727 120.400 0.062 0.000 2.723 131 D HA -0.143 4.579 4.640 0.136 0.000 0.236 131 D C -0.633 175.702 176.300 0.058 0.000 1.138 131 D CA 0.510 54.535 54.000 0.041 0.000 0.676 131 D CB -1.193 39.620 40.800 0.023 0.000 1.069 131 D HN 0.021 nan 8.370 nan 0.000 0.430 132 V N 0.567 120.526 119.914 0.075 0.000 2.509 132 V HA 0.197 4.399 4.120 0.136 0.000 0.284 132 V C 1.240 177.357 176.094 0.039 0.000 1.047 132 V CA -0.266 62.068 62.300 0.057 0.000 0.952 132 V CB 2.060 33.919 31.823 0.060 0.000 0.988 132 V HN 0.031 nan 8.190 nan 0.000 0.469 133 D N 2.383 122.801 120.400 0.030 0.000 2.648 133 D HA 0.077 4.799 4.640 0.136 0.000 0.261 133 D C 0.792 177.105 176.300 0.022 0.000 1.261 133 D CA 1.268 55.283 54.000 0.025 0.000 1.011 133 D CB 0.555 41.369 40.800 0.022 0.000 1.092 133 D HN 0.702 nan 8.370 nan 0.000 0.417 134 T N -1.361 113.206 114.554 0.021 0.000 2.916 134 T HA 0.660 5.092 4.350 0.136 0.000 0.292 134 T C -0.055 174.655 174.700 0.016 0.000 1.064 134 T CA -0.905 61.205 62.100 0.017 0.000 1.011 134 T CB 1.462 70.344 68.868 0.023 0.000 1.152 134 T HN 0.035 nan 8.240 nan 0.000 0.510 135 L N 1.580 122.808 121.223 0.008 0.000 2.325 135 L HA 0.420 4.842 4.340 0.136 0.000 0.279 135 L C 0.618 177.499 176.870 0.018 0.000 1.054 135 L CA -0.902 53.943 54.840 0.007 0.000 0.804 135 L CB 1.139 43.194 42.059 -0.006 0.000 1.200 135 L HN 0.762 nan 8.230 nan 0.000 0.436 136 D N 1.710 122.123 120.400 0.022 0.000 2.216 136 D HA 0.086 4.808 4.640 0.136 0.000 0.208 136 D C 0.260 176.572 176.300 0.019 0.000 0.960 136 D CA 1.177 55.197 54.000 0.033 0.000 0.861 136 D CB 0.775 41.599 40.800 0.040 0.000 0.985 136 D HN 0.377 nan 8.370 nan 0.000 0.493 137 M N 0.374 119.980 119.600 0.009 0.000 2.520 137 M HA 0.346 4.908 4.480 0.136 0.000 0.280 137 M C -2.309 173.996 176.300 0.008 0.000 1.232 137 M CA -0.548 54.752 55.300 -0.001 0.000 0.892 137 M CB 2.914 35.509 32.600 -0.009 0.000 1.728 137 M HN -0.376 nan 8.290 nan 0.000 0.475 138 V N 3.290 123.215 119.914 0.018 0.000 2.577 138 V HA 0.509 4.711 4.120 0.136 0.000 0.303 138 V C -1.479 174.650 176.094 0.058 0.000 1.042 138 V CA -0.596 61.709 62.300 0.008 0.000 0.872 138 V CB 1.815 33.620 31.823 -0.030 0.000 0.998 138 V HN 0.726 nan 8.190 nan 0.000 0.423 139 F N 6.171 126.046 119.950 -0.124 0.000 2.361 139 F HA 0.719 5.316 4.527 0.118 0.000 0.364 139 F C -0.655 175.010 175.800 -0.225 0.000 1.120 139 F CA -1.149 56.767 58.000 -0.140 0.000 1.102 139 F CB 1.033 39.978 39.000 -0.092 0.000 1.183 139 F HN 0.303 nan 8.300 nan 0.000 0.476 140 L N 6.327 127.140 121.223 -0.682 0.000 2.260 140 L HA 0.341 4.763 4.340 0.136 0.000 0.289 140 L C -0.131 176.140 176.870 -0.999 0.000 1.057 140 L CA 0.138 54.444 54.840 -0.889 0.000 0.811 140 L CB 0.963 42.315 42.059 -1.178 0.000 1.184 140 L HN 0.552 nan 8.230 nan 0.000 0.429 141 D N 0.259 120.296 120.400 -0.604 0.000 3.279 141 D HA 0.081 4.803 4.640 0.136 0.000 0.336 141 D C 0.014 176.324 176.300 0.017 0.000 1.512 141 D CA -0.179 53.644 54.000 -0.296 0.000 0.754 141 D CB 0.184 40.604 40.800 -0.633 0.000 1.278 141 D HN 0.536 nan 8.370 nan 0.000 0.553 142 H N -1.912 117.132 119.070 -0.043 0.000 3.209 142 H HA 0.459 5.096 4.556 0.135 0.000 0.225 142 H C 0.031 175.401 175.328 0.071 0.000 1.599 142 H CA -1.019 54.948 56.048 -0.135 0.000 1.691 142 H CB -0.675 28.952 29.762 -0.224 0.000 1.473 142 H HN 0.012 nan 8.280 nan 0.000 0.981 143 W N 1.000 122.232 121.300 -0.113 0.000 2.210 143 W HA 0.133 4.875 4.660 0.137 0.000 0.330 143 W C 0.996 177.282 176.519 -0.390 0.000 1.334 143 W CA -1.010 56.212 57.345 -0.206 0.000 1.227 143 W CB 0.758 30.122 29.460 -0.160 0.000 1.178 143 W HN 0.366 nan 8.180 nan 0.000 0.560 144 K N 1.671 121.958 120.400 -0.189 0.000 2.288 144 K HA -0.137 4.264 4.320 0.136 0.000 0.201 144 K C 1.257 177.591 176.600 -0.443 0.000 1.048 144 K CA 1.148 57.035 56.287 -0.668 0.000 0.956 144 K CB -0.575 31.562 32.500 -0.605 0.000 0.746 144 K HN 0.582 nan 8.250 nan 0.000 0.461 145 D N 0.217 120.493 120.400 -0.206 0.000 2.378 145 D HA -0.138 4.584 4.640 0.136 0.000 0.222 145 D C 1.283 177.533 176.300 -0.083 0.000 0.980 145 D CA 0.560 54.489 54.000 -0.118 0.000 0.907 145 D CB 0.042 40.798 40.800 -0.074 0.000 0.899 145 D HN -0.080 nan 8.370 nan 0.000 0.527 146 R N -0.680 119.733 120.500 -0.144 0.000 2.300 146 R HA 0.069 4.490 4.340 0.136 0.000 0.199 146 R C 1.213 177.524 176.300 0.018 0.000 0.920 146 R CA -0.030 56.001 56.100 -0.114 0.000 1.046 146 R CB -0.535 29.567 30.300 -0.331 0.000 0.984 146 R HN 0.259 nan 8.270 nan 0.000 0.493 147 Y N 0.775 120.953 120.300 -0.204 0.000 2.145 147 Y HA -0.190 4.452 4.550 0.153 0.000 0.286 147 Y C 2.166 178.094 175.900 0.047 0.000 1.145 147 Y CA 0.565 58.568 58.100 -0.162 0.000 1.148 147 Y CB -0.768 37.441 38.460 -0.418 0.000 0.981 147 Y HN -0.044 nan 8.280 nan 0.000 0.507 148 L N 1.394 122.791 121.223 0.291 0.000 1.976 148 L HA -0.068 4.354 4.340 0.136 0.000 0.209 148 L C -0.556 176.364 176.870 0.084 0.000 1.071 148 L CA 1.991 56.960 54.840 0.216 0.000 0.746 148 L CB -1.946 40.185 42.059 0.120 0.000 0.890 148 L HN 0.001 nan 8.230 nan 0.000 0.432 149 P HA -0.130 nan 4.420 nan 0.000 0.218 149 P C 0.647 177.979 177.300 0.053 0.000 1.149 149 P CA 1.482 64.601 63.100 0.032 0.000 0.817 149 P CB -0.064 31.651 31.700 0.026 0.000 0.785 150 D N -0.871 119.582 120.400 0.089 0.000 2.194 150 D HA -0.063 4.659 4.640 0.136 0.000 0.204 150 D C 1.917 178.262 176.300 0.075 0.000 0.964 150 D CA 1.159 55.213 54.000 0.091 0.000 0.846 150 D CB -0.827 40.066 40.800 0.154 0.000 0.962 150 D HN 0.121 nan 8.370 nan 0.000 0.490 151 T N 1.025 115.643 114.554 0.107 0.000 2.746 151 T HA -0.056 4.376 4.350 0.136 0.000 0.267 151 T C 2.179 176.941 174.700 0.104 0.000 1.039 151 T CA 0.584 62.761 62.100 0.129 0.000 1.142 151 T CB -0.164 68.836 68.868 0.220 0.000 0.866 151 T HN 0.131 nan 8.240 nan 0.000 0.444 152 L N 0.292 121.545 121.223 0.050 0.000 2.093 152 L HA -0.004 4.418 4.340 0.136 0.000 0.208 152 L C 2.445 179.341 176.870 0.043 0.000 1.085 152 L CA 0.959 55.822 54.840 0.038 0.000 0.755 152 L CB -0.565 41.478 42.059 -0.026 0.000 0.904 152 L HN 0.250 nan 8.230 nan 0.000 0.435 153 L N -0.568 120.676 121.223 0.035 0.000 2.046 153 L HA -0.231 4.190 4.340 0.136 0.000 0.208 153 L C 2.523 179.405 176.870 0.019 0.000 1.077 153 L CA 1.188 56.044 54.840 0.028 0.000 0.747 153 L CB -0.425 41.651 42.059 0.027 0.000 0.896 153 L HN 0.245 nan 8.230 nan 0.000 0.432 154 L N -0.437 120.796 121.223 0.017 0.000 2.042 154 L HA -0.251 4.171 4.340 0.136 0.000 0.210 154 L C 2.641 179.489 176.870 -0.036 0.000 1.076 154 L CA 1.433 56.267 54.840 -0.009 0.000 0.749 154 L CB -0.466 41.588 42.059 -0.009 0.000 0.893 154 L HN 0.331 nan 8.230 nan 0.000 0.432 155 E N 0.289 120.473 120.200 -0.027 0.000 2.047 155 E HA -0.237 4.195 4.350 0.136 0.000 0.191 155 E C 2.005 178.599 176.600 -0.010 0.000 0.987 155 E CA 1.305 57.663 56.400 -0.069 0.000 0.799 155 E CB 0.081 29.794 29.700 0.021 0.000 0.752 155 E HN 0.498 nan 8.360 nan 0.000 0.449 156 E N -0.532 119.681 120.200 0.023 0.000 2.204 156 E HA -0.135 4.296 4.350 0.136 0.000 0.194 156 E C 1.889 178.502 176.600 0.021 0.000 0.989 156 E CA 0.723 57.142 56.400 0.031 0.000 0.824 156 E CB 0.035 29.756 29.700 0.036 0.000 0.756 156 E HN 0.323 nan 8.360 nan 0.000 0.477 157 C N 0.132 119.440 119.300 0.012 0.000 2.576 157 C HA 0.181 4.723 4.460 0.136 0.000 0.267 157 C C 1.657 176.652 174.990 0.008 0.000 1.364 157 C CA 0.524 59.549 59.018 0.012 0.000 1.723 157 C CB -1.007 26.740 27.740 0.011 0.000 1.778 157 C HN 0.699 nan 8.230 nan 0.000 0.572 158 G N 0.575 109.375 108.800 -0.001 0.000 2.136 158 G HA2 -0.249 3.793 3.960 0.136 0.000 0.242 158 G HA3 -0.249 3.793 3.960 0.136 0.000 0.242 158 G C 0.480 175.374 174.900 -0.010 0.000 0.989 158 G CA 0.298 45.399 45.100 0.002 0.000 0.682 158 G HN 0.527 nan 8.290 nan 0.000 0.522 159 L N -0.487 120.717 121.223 -0.031 0.000 2.509 159 L HA 0.391 4.813 4.340 0.136 0.000 0.222 159 L C 1.423 178.260 176.870 -0.055 0.000 1.123 159 L CA 0.243 55.065 54.840 -0.030 0.000 0.856 159 L CB 0.022 42.066 42.059 -0.024 0.000 0.985 159 L HN 0.229 nan 8.230 nan 0.000 0.456 160 L N 0.584 121.731 121.223 -0.127 0.000 2.343 160 L HA 0.453 4.875 4.340 0.136 0.000 0.275 160 L C -0.155 176.694 176.870 -0.035 0.000 1.056 160 L CA -0.714 54.009 54.840 -0.195 0.000 0.804 160 L CB 1.291 42.955 42.059 -0.657 0.000 1.203 160 L HN 0.118 nan 8.230 nan 0.000 0.440 161 R N 0.805 121.356 120.500 0.085 0.000 2.888 161 R HA 0.455 4.877 4.340 0.136 0.000 0.266 161 R C -0.863 175.592 176.300 0.258 0.000 1.020 161 R CA -1.142 55.060 56.100 0.170 0.000 0.963 161 R CB 0.779 31.133 30.300 0.090 0.000 1.197 161 R HN 0.327 nan 8.270 nan 0.000 0.481 162 K N 0.483 120.981 120.400 0.162 0.000 2.491 162 K HA 0.190 4.592 4.320 0.136 0.000 0.279 162 K C 0.398 177.050 176.600 0.086 0.000 1.026 162 K CA 1.619 57.946 56.287 0.067 0.000 1.070 162 K CB -0.166 32.322 32.500 -0.021 0.000 0.887 162 K HN 0.869 nan 8.250 nan 0.000 0.481 163 G N 2.551 111.408 108.800 0.095 0.000 2.213 163 G HA2 -0.243 3.799 3.960 0.136 0.000 0.236 163 G HA3 -0.243 3.799 3.960 0.136 0.000 0.236 163 G C 0.152 175.124 174.900 0.119 0.000 0.991 163 G CA 0.201 45.367 45.100 0.111 0.000 0.629 163 G HN 0.673 nan 8.290 nan 0.000 0.517 164 T N 1.461 116.095 114.554 0.133 0.000 2.908 164 T HA 0.396 4.828 4.350 0.136 0.000 0.301 164 T C 0.577 175.331 174.700 0.090 0.000 1.019 164 T CA 0.396 62.553 62.100 0.096 0.000 1.152 164 T CB 1.917 70.834 68.868 0.081 0.000 0.966 164 T HN 0.523 nan 8.240 nan 0.000 0.540 165 V N 5.785 125.696 119.914 -0.005 0.000 2.407 165 V HA 0.352 4.553 4.120 0.136 0.000 0.278 165 V C 0.238 176.354 176.094 0.037 0.000 1.037 165 V CA -0.710 61.562 62.300 -0.047 0.000 0.900 165 V CB 0.996 32.615 31.823 -0.340 0.000 0.983 165 V HN 0.674 nan 8.190 nan 0.000 0.459 166 L N 5.865 127.159 121.223 0.119 0.000 2.282 166 L HA 0.580 5.002 4.340 0.136 0.000 0.288 166 L C -0.692 176.257 176.870 0.131 0.000 1.033 166 L CA -0.593 54.322 54.840 0.124 0.000 0.807 166 L CB 1.554 43.727 42.059 0.190 0.000 1.209 166 L HN 0.438 nan 8.230 nan 0.000 0.423 167 L N 3.784 125.076 121.223 0.116 0.000 2.342 167 L HA 0.703 5.125 4.340 0.136 0.000 0.276 167 L C -0.354 176.579 176.870 0.104 0.000 0.997 167 L CA -0.193 54.754 54.840 0.178 0.000 0.838 167 L CB 1.487 43.684 42.059 0.230 0.000 1.224 167 L HN 0.650 nan 8.230 nan 0.000 0.416 168 A N 3.544 126.383 122.820 0.031 0.000 2.287 168 A HA 0.563 4.965 4.320 0.136 0.000 0.317 168 A C -0.604 176.993 177.584 0.022 0.000 1.220 168 A CA -0.612 51.289 52.037 -0.227 0.000 0.835 168 A CB 0.487 19.225 19.000 -0.436 0.000 1.180 168 A HN 0.694 nan 8.150 nan 0.000 0.500 169 D N 1.317 121.699 120.400 -0.029 0.000 2.357 169 D HA 0.199 4.921 4.640 0.136 0.000 0.242 169 D C 0.404 176.829 176.300 0.208 0.000 1.153 169 D CA 0.880 54.964 54.000 0.141 0.000 0.918 169 D CB 0.165 41.023 40.800 0.098 0.000 1.181 169 D HN 0.649 nan 8.370 nan 0.000 0.435 170 N N -0.125 118.678 118.700 0.172 0.000 2.776 170 N HA -0.216 4.606 4.740 0.136 0.000 0.249 170 N C 0.875 176.459 175.510 0.123 0.000 1.111 170 N CA 0.601 53.731 53.050 0.134 0.000 0.711 170 N CB -1.374 37.174 38.487 0.102 0.000 1.065 170 N HN 0.252 nan 8.380 nan 0.000 0.556 171 V N -3.043 116.980 119.914 0.182 0.000 2.970 171 V HA 0.022 4.224 4.120 0.136 0.000 0.260 171 V C 1.524 177.702 176.094 0.140 0.000 1.100 171 V CA 1.411 63.828 62.300 0.195 0.000 1.122 171 V CB -0.274 31.728 31.823 0.297 0.000 0.721 171 V HN 0.460 nan 8.190 nan 0.000 0.483 172 I N -0.635 120.013 120.570 0.130 0.000 2.729 172 I HA 0.220 4.472 4.170 0.136 0.000 0.256 172 I C 1.033 177.176 176.117 0.043 0.000 1.115 172 I CA 0.798 62.146 61.300 0.079 0.000 1.446 172 I CB 0.618 38.673 38.000 0.091 0.000 1.176 172 I HN 0.430 nan 8.210 nan 0.000 0.446 173 C N 2.037 121.368 119.300 0.052 0.000 2.505 173 C HA 0.417 4.959 4.460 0.136 0.000 0.342 173 C C -1.979 173.037 174.990 0.043 0.000 1.121 173 C CA -1.235 57.801 59.018 0.031 0.000 1.306 173 C CB 1.089 28.851 27.740 0.036 0.000 1.897 173 C HN 0.038 nan 8.230 nan 0.000 0.446 174 P HA 0.211 nan 4.420 nan 0.000 0.229 174 P C 0.570 177.847 177.300 -0.039 0.000 1.160 174 P CA 1.799 64.882 63.100 -0.028 0.000 0.777 174 P CB 0.004 31.673 31.700 -0.052 0.000 0.814 175 G N -0.914 107.866 108.800 -0.033 0.000 2.576 175 G HA2 0.262 4.304 3.960 0.136 0.000 0.686 175 G HA3 0.262 4.304 3.960 0.136 0.000 0.686 175 G C -0.812 174.038 174.900 -0.082 0.000 1.242 175 G CA -0.453 44.630 45.100 -0.028 0.000 0.819 175 G HN 0.223 nan 8.290 nan 0.000 0.655 176 A N 2.429 125.236 122.820 -0.022 0.000 3.409 176 A HA 0.790 5.192 4.320 0.136 0.000 0.282 176 A C -0.988 176.664 177.584 0.113 0.000 1.064 176 A CA 0.019 52.040 52.037 -0.026 0.000 0.889 176 A CB 1.127 20.082 19.000 -0.076 0.000 1.251 176 A HN 0.564 nan 8.150 nan 0.000 0.538 177 P HA -0.086 nan 4.420 nan 0.000 0.218 177 P C 0.436 177.776 177.300 0.067 0.000 1.152 177 P CA 1.020 64.152 63.100 0.054 0.000 0.826 177 P CB 0.374 32.082 31.700 0.013 0.000 0.790 178 D N -0.384 120.058 120.400 0.071 0.000 2.117 178 D HA -0.147 4.575 4.640 0.136 0.000 0.198 178 D C 1.879 178.254 176.300 0.125 0.000 0.982 178 D CA 0.822 54.866 54.000 0.074 0.000 0.828 178 D CB -0.964 39.867 40.800 0.051 0.000 0.967 178 D HN 0.126 nan 8.370 nan 0.000 0.464 179 F N 1.890 121.863 119.950 0.038 0.000 2.095 179 F HA -0.184 4.407 4.527 0.107 0.000 0.298 179 F C 2.202 178.039 175.800 0.062 0.000 1.104 179 F CA 1.244 59.288 58.000 0.073 0.000 1.232 179 F CB -0.424 38.664 39.000 0.147 0.000 0.987 179 F HN -0.144 nan 8.300 nan 0.000 0.475 180 L N 0.013 121.259 121.223 0.038 0.000 2.042 180 L HA -0.233 4.188 4.340 0.136 0.000 0.210 180 L C 2.828 179.614 176.870 -0.140 0.000 1.076 180 L CA 1.298 56.082 54.840 -0.093 0.000 0.749 180 L CB -1.242 40.850 42.059 0.056 0.000 0.893 180 L HN 0.308 nan 8.230 nan 0.000 0.432 181 A N -0.823 121.964 122.820 -0.056 0.000 1.933 181 A HA -0.283 4.119 4.320 0.136 0.000 0.218 181 A C 2.071 179.617 177.584 -0.063 0.000 1.175 181 A CA 1.866 53.876 52.037 -0.044 0.000 0.628 181 A CB -0.750 18.249 19.000 -0.002 0.000 0.814 181 A HN 0.521 nan 8.150 nan 0.000 0.444 182 H N 0.427 119.400 119.070 -0.161 0.000 2.270 182 H HA -0.113 4.520 4.556 0.129 0.000 0.299 182 H C 2.049 177.245 175.328 -0.219 0.000 1.077 182 H CA 2.905 58.856 56.048 -0.161 0.000 1.294 182 H CB -0.308 29.355 29.762 -0.165 0.000 1.371 182 H HN 0.274 nan 8.280 nan 0.000 0.491 183 V N -0.855 118.751 119.914 -0.513 0.000 2.427 183 V HA -0.109 4.092 4.120 0.136 0.000 0.248 183 V C 2.331 178.264 176.094 -0.269 0.000 1.051 183 V CA 1.860 63.798 62.300 -0.604 0.000 1.048 183 V CB -0.552 30.689 31.823 -0.970 0.000 0.666 183 V HN 0.271 nan 8.190 nan 0.000 0.456 184 R N 1.242 121.608 120.500 -0.224 0.000 2.066 184 R HA 0.053 4.475 4.340 0.136 0.000 0.232 184 R C 2.587 178.834 176.300 -0.089 0.000 1.131 184 R CA 1.566 57.597 56.100 -0.116 0.000 0.955 184 R CB -0.972 29.270 30.300 -0.097 0.000 0.851 184 R HN 0.608 nan 8.270 nan 0.000 0.432 185 G N 0.331 109.065 108.800 -0.110 0.000 2.422 185 G HA2 -0.183 3.859 3.960 0.136 0.000 0.218 185 G HA3 -0.183 3.859 3.960 0.136 0.000 0.218 185 G C 0.582 175.432 174.900 -0.084 0.000 1.140 185 G CA 0.111 45.162 45.100 -0.082 0.000 0.775 185 G HN 0.262 nan 8.290 nan 0.000 0.545 186 S N 0.310 115.930 115.700 -0.133 0.000 2.549 186 S HA 0.257 4.809 4.470 0.136 0.000 0.279 186 S C 1.843 176.427 174.600 -0.026 0.000 1.321 186 S CA 0.389 58.532 58.200 -0.095 0.000 1.054 186 S CB 1.012 64.122 63.200 -0.150 0.000 0.899 186 S HN 0.422 nan 8.310 nan 0.000 0.497 187 S N 3.102 118.777 115.700 -0.041 0.000 2.555 187 S HA -0.055 4.497 4.470 0.136 0.000 0.230 187 S C 1.466 176.000 174.600 -0.110 0.000 0.978 187 S CA 0.427 58.593 58.200 -0.057 0.000 0.934 187 S CB -0.763 62.401 63.200 -0.059 0.000 0.766 187 S HN 0.742 nan 8.310 nan 0.000 0.533 188 C N 0.671 119.889 119.300 -0.137 0.000 2.562 188 C HA 0.466 5.008 4.460 0.136 0.000 0.266 188 C C 0.047 174.672 174.990 -0.608 0.000 1.382 188 C CA -0.585 58.199 59.018 -0.390 0.000 1.742 188 C CB -1.810 25.707 27.740 -0.372 0.000 1.812 188 C HN 0.550 nan 8.230 nan 0.000 0.559 189 F N 0.313 120.221 119.950 -0.071 0.000 2.561 189 F HA 0.373 4.924 4.527 0.040 0.000 0.313 189 F C -0.160 175.614 175.800 -0.042 0.000 1.126 189 F CA -0.699 57.289 58.000 -0.020 0.000 0.918 189 F CB 0.989 39.983 39.000 -0.010 0.000 1.199 189 F HN -0.093 nan 8.300 nan 0.000 0.444 190 E N 2.913 123.208 120.200 0.158 0.000 2.109 190 E HA 0.536 4.968 4.350 0.136 0.000 0.278 190 E C -1.449 175.215 176.600 0.107 0.000 0.954 190 E CA -0.374 56.081 56.400 0.092 0.000 0.779 190 E CB 0.835 30.568 29.700 0.055 0.000 1.093 190 E HN 0.693 nan 8.360 nan 0.000 0.401 191 C N 3.142 122.479 119.300 0.062 0.000 2.435 191 C HA 0.669 5.211 4.460 0.136 0.000 0.333 191 C C -0.301 174.687 174.990 -0.003 0.000 1.202 191 C CA -0.500 58.541 59.018 0.039 0.000 1.830 191 C CB 1.492 29.235 27.740 0.006 0.000 2.326 191 C HN 0.705 nan 8.230 nan 0.000 0.507 192 T N 0.484 115.010 114.554 -0.047 0.000 2.916 192 T HA 0.346 4.777 4.350 0.136 0.000 0.298 192 T C -1.264 173.258 174.700 -0.295 0.000 1.031 192 T CA -0.294 61.689 62.100 -0.195 0.000 0.993 192 T CB 1.040 69.732 68.868 -0.293 0.000 1.045 192 T HN 0.751 nan 8.240 nan 0.000 0.454 193 H N 1.539 120.386 119.070 -0.372 0.000 2.488 193 H HA 0.499 5.135 4.556 0.134 0.000 0.322 193 H C -1.479 173.609 175.328 -0.400 0.000 1.078 193 H CA -0.560 55.323 56.048 -0.276 0.000 1.260 193 H CB 0.406 30.098 29.762 -0.117 0.000 1.425 193 H HN 0.618 nan 8.280 nan 0.000 0.471 194 Y N 4.074 124.068 120.300 -0.509 0.000 2.478 194 Y HA 0.153 4.776 4.550 0.121 0.000 0.329 194 Y C 0.358 175.959 175.900 -0.498 0.000 0.967 194 Y CA -0.768 57.126 58.100 -0.342 0.000 1.255 194 Y CB 0.955 39.322 38.460 -0.156 0.000 1.103 194 Y HN 0.581 nan 8.280 nan 0.000 0.497 195 Q N 2.254 121.928 119.800 -0.211 0.000 2.340 195 Q HA 0.501 4.923 4.340 0.136 0.000 0.249 195 Q C -0.293 175.622 176.000 -0.141 0.000 0.957 195 Q CA 0.179 55.905 55.803 -0.128 0.000 0.882 195 Q CB 1.331 30.079 28.738 0.018 0.000 1.235 195 Q HN 0.763 nan 8.270 nan 0.000 0.439 196 S N 2.008 117.563 115.700 -0.242 0.000 3.725 196 S HA 0.587 5.139 4.470 0.136 0.000 0.307 196 S C -1.878 172.314 174.600 -0.679 0.000 1.149 196 S CA -0.648 57.353 58.200 -0.331 0.000 1.207 196 S CB 0.361 63.526 63.200 -0.058 0.000 1.611 196 S HN 0.519 nan 8.310 nan 0.000 0.592 197 F N 1.244 121.221 119.950 0.045 0.000 2.576 197 F HA 0.618 5.228 4.527 0.138 0.000 0.313 197 F C -0.359 175.467 175.800 0.043 0.000 1.078 197 F CA -0.782 57.246 58.000 0.046 0.000 0.921 197 F CB 1.489 40.513 39.000 0.039 0.000 1.232 197 F HN 0.484 nan 8.300 nan 0.000 0.459 198 L N 3.770 125.140 121.223 0.244 0.000 2.514 198 L HA 0.063 4.485 4.340 0.136 0.000 0.280 198 L C 0.557 177.525 176.870 0.164 0.000 1.223 198 L CA -0.134 54.824 54.840 0.196 0.000 0.864 198 L CB 0.191 42.372 42.059 0.203 0.000 1.118 198 L HN 0.599 nan 8.230 nan 0.000 0.494 199 E N 4.905 125.129 120.200 0.041 0.000 2.652 199 E HA -0.213 4.219 4.350 0.136 0.000 0.255 199 E C -0.366 176.151 176.600 -0.140 0.000 0.952 199 E CA 0.120 56.309 56.400 -0.353 0.000 0.947 199 E CB -0.357 28.923 29.700 -0.699 0.000 0.912 199 E HN 0.657 nan 8.360 nan 0.000 0.489 200 Y N -0.295 120.097 120.300 0.152 0.000 4.668 200 Y HA -0.280 4.354 4.550 0.139 0.000 0.234 200 Y C 0.322 176.339 175.900 0.194 0.000 1.056 200 Y CA 1.220 59.412 58.100 0.153 0.000 2.025 200 Y CB -1.616 36.928 38.460 0.139 0.000 1.613 200 Y HN 0.576 nan 8.280 nan 0.000 0.653 201 R N -0.415 120.233 120.500 0.247 0.000 2.831 201 R HA 0.479 4.901 4.340 0.136 0.000 0.266 201 R C 0.469 176.821 176.300 0.086 0.000 1.051 201 R CA -0.769 55.429 56.100 0.165 0.000 0.943 201 R CB 0.870 31.271 30.300 0.169 0.000 1.228 201 R HN 0.259 nan 8.270 nan 0.000 0.467 202 E N 0.225 120.457 120.200 0.054 0.000 2.481 202 E HA 0.136 4.568 4.350 0.136 0.000 0.198 202 E C -0.049 176.702 176.600 0.251 0.000 1.027 202 E CA -0.074 56.348 56.400 0.037 0.000 0.900 202 E CB 0.765 30.436 29.700 -0.048 0.000 0.993 202 E HN 0.101 nan 8.360 nan 0.000 0.482 203 V N 2.282 122.320 119.914 0.207 0.000 2.599 203 V HA -0.053 4.148 4.120 0.136 0.000 0.300 203 V C 0.632 176.878 176.094 0.253 0.000 1.034 203 V CA -0.044 62.364 62.300 0.180 0.000 1.115 203 V CB 0.931 32.813 31.823 0.097 0.000 0.934 203 V HN -0.031 nan 8.190 nan 0.000 0.485 204 V N 5.019 125.026 119.914 0.155 0.000 2.655 204 V HA 0.208 4.410 4.120 0.136 0.000 0.300 204 V C 0.200 176.306 176.094 0.019 0.000 1.044 204 V CA 0.444 62.751 62.300 0.012 0.000 1.095 204 V CB 1.269 33.070 31.823 -0.037 0.000 0.952 204 V HN 1.074 nan 8.190 nan 0.000 0.485 205 D N 1.667 122.053 120.400 -0.024 0.000 2.744 205 D HA 0.814 5.536 4.640 0.136 0.000 0.304 205 D C -0.235 176.079 176.300 0.023 0.000 1.179 205 D CA 0.283 54.306 54.000 0.039 0.000 1.024 205 D CB 2.312 43.160 40.800 0.080 0.000 1.453 205 D HN 0.786 nan 8.370 nan 0.000 0.529 206 G N -0.551 108.298 108.800 0.081 0.000 2.623 206 G HA2 0.569 4.611 3.960 0.136 0.000 0.290 206 G HA3 0.569 4.611 3.960 0.136 0.000 0.290 206 G C -1.905 173.033 174.900 0.062 0.000 1.437 206 G CA -0.598 44.507 45.100 0.008 0.000 0.798 206 G HN 0.367 nan 8.290 nan 0.000 0.488 207 L N -0.066 121.154 121.223 -0.005 0.000 2.334 207 L HA 0.708 5.130 4.340 0.136 0.000 0.273 207 L C -0.194 176.744 176.870 0.113 0.000 1.013 207 L CA -0.828 54.085 54.840 0.122 0.000 0.816 207 L CB 2.226 44.398 42.059 0.188 0.000 1.278 207 L HN 0.564 nan 8.230 nan 0.000 0.431 208 E N 1.908 122.242 120.200 0.223 0.000 2.151 208 E HA 0.318 4.750 4.350 0.136 0.000 0.275 208 E C -1.070 175.667 176.600 0.227 0.000 0.936 208 E CA -0.569 55.973 56.400 0.236 0.000 0.777 208 E CB 1.216 31.121 29.700 0.342 0.000 1.108 208 E HN 0.343 nan 8.360 nan 0.000 0.401 209 K N 2.892 123.396 120.400 0.173 0.000 2.263 209 K HA 0.645 5.047 4.320 0.136 0.000 0.272 209 K C -1.484 175.206 176.600 0.150 0.000 1.033 209 K CA -0.596 55.805 56.287 0.190 0.000 0.884 209 K CB 0.918 33.579 32.500 0.267 0.000 1.107 209 K HN 0.488 nan 8.250 nan 0.000 0.460 210 A N 6.395 129.321 122.820 0.177 0.000 2.310 210 A HA 0.457 4.859 4.320 0.136 0.000 0.304 210 A C -0.633 177.139 177.584 0.314 0.000 1.231 210 A CA -0.800 51.361 52.037 0.206 0.000 0.799 210 A CB 0.300 19.348 19.000 0.079 0.000 1.162 210 A HN 0.786 nan 8.150 nan 0.000 0.486 211 I N 2.860 123.598 120.570 0.279 0.000 2.315 211 I HA 0.155 4.407 4.170 0.136 0.000 0.291 211 I C -0.373 175.888 176.117 0.240 0.000 1.006 211 I CA -0.632 60.803 61.300 0.226 0.000 1.265 211 I CB 0.900 38.990 38.000 0.149 0.000 1.387 211 I HN 0.709 nan 8.210 nan 0.000 0.475 212 Y N 7.037 127.362 120.300 0.042 0.000 2.511 212 Y HA 0.032 4.620 4.550 0.063 0.000 0.332 212 Y C 0.814 176.602 175.900 -0.186 0.000 1.177 212 Y CA 0.077 58.021 58.100 -0.259 0.000 1.422 212 Y CB 0.690 39.025 38.460 -0.208 0.000 1.271 212 Y HN 0.488 nan 8.280 nan 0.000 0.550 213 K N 3.727 123.696 120.400 -0.719 0.000 2.358 213 K HA 0.394 4.796 4.320 0.136 0.000 0.200 213 K C 0.124 176.331 176.600 -0.656 0.000 1.030 213 K CA 0.454 56.433 56.287 -0.514 0.000 1.097 213 K CB 0.478 32.773 32.500 -0.342 0.000 0.862 213 K HN 0.945 nan 8.250 nan 0.000 0.534 214 G N 2.514 110.556 108.800 -1.264 0.000 2.515 214 G HA2 -0.112 3.930 3.960 0.136 0.000 0.686 214 G HA3 -0.112 3.930 3.960 0.136 0.000 0.686 214 G C -3.109 171.418 174.900 -0.621 0.000 1.274 214 G CA -1.189 43.475 45.100 -0.727 0.000 0.874 214 G HN -0.139 nan 8.290 nan 0.000 0.631 215 P HA 0.000 nan 4.420 nan 0.000 0.216 215 P CA 0.000 63.071 63.100 -0.049 0.000 0.800 215 P CB 0.000 31.742 31.700 0.070 0.000 0.726