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 1xmn_1_D DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ENXXXQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF G 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.137 176.117 0.034 0.000 1.063 16 I CA 0.000 61.319 61.300 0.031 0.000 1.566 16 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 17 V N 5.746 125.688 119.914 0.047 0.000 2.427 17 V HA 0.468 4.588 4.120 0.001 0.000 0.286 17 V C 0.803 176.926 176.094 0.049 0.000 1.034 17 V CA -0.333 61.993 62.300 0.044 0.000 0.893 17 V CB 1.392 33.243 31.823 0.046 0.000 0.982 17 V HN 0.851 nan 8.190 nan 0.000 0.452 18 E N 1.716 121.940 120.200 0.038 0.000 2.637 18 E HA -0.181 4.169 4.350 0.001 0.000 0.265 18 E C 0.536 177.160 176.600 0.041 0.000 1.073 18 E CA 1.023 57.446 56.400 0.038 0.000 0.778 18 E CB -1.114 28.615 29.700 0.048 0.000 1.362 18 E HN 1.009 nan 8.360 nan 0.000 0.413 19 G N -0.282 108.535 108.800 0.029 0.000 2.736 19 G HA2 0.719 4.679 3.960 0.001 0.000 0.229 19 G HA3 0.719 4.679 3.960 0.001 0.000 0.229 19 G C -0.049 174.855 174.900 0.007 0.000 1.380 19 G CA 0.386 45.498 45.100 0.020 0.000 1.040 19 G HN 0.386 nan 8.290 nan 0.000 0.568 20 S N -1.390 114.306 115.700 -0.008 0.000 2.638 20 S HA 0.487 4.958 4.470 0.001 0.000 0.274 20 S C -1.749 172.836 174.600 -0.025 0.000 1.157 20 S CA -0.842 57.353 58.200 -0.009 0.000 0.826 20 S CB 1.891 65.091 63.200 0.000 0.000 1.139 20 S HN 0.331 nan 8.310 nan 0.000 0.474 21 D N 1.701 122.094 120.400 -0.012 0.000 2.458 21 D HA 0.525 5.165 4.640 0.001 0.000 0.243 21 D C 0.574 176.879 176.300 0.008 0.000 1.146 21 D CA 0.474 54.471 54.000 -0.006 0.000 0.877 21 D CB 0.907 41.726 40.800 0.032 0.000 1.176 21 D HN 0.856 nan 8.370 nan 0.000 0.461 22 A N 2.999 125.820 122.820 0.000 0.000 2.366 22 A HA 0.219 4.539 4.320 0.001 0.000 0.249 22 A C 0.517 178.143 177.584 0.069 0.000 1.084 22 A CA -0.340 51.694 52.037 -0.004 0.000 0.794 22 A CB 0.341 19.301 19.000 -0.066 0.000 1.034 22 A HN 0.561 nan 8.150 nan 0.000 0.491 23 E N 0.309 120.494 120.200 -0.024 0.000 2.318 23 E HA 0.288 4.638 4.350 0.001 0.000 0.265 23 E C -0.339 176.176 176.600 -0.142 0.000 1.069 23 E CA -0.734 55.626 56.400 -0.067 0.000 0.893 23 E CB 0.690 30.346 29.700 -0.073 0.000 1.076 23 E HN 0.461 nan 8.360 nan 0.000 0.414 24 I N 2.043 122.475 120.570 -0.231 0.000 2.741 24 I HA -0.052 4.119 4.170 0.001 0.000 0.288 24 I C 1.504 177.547 176.117 -0.124 0.000 1.192 24 I CA 1.139 62.294 61.300 -0.242 0.000 1.426 24 I CB -0.550 37.344 38.000 -0.177 0.000 1.367 24 I HN 0.940 nan 8.210 nan 0.000 0.563 25 G N 5.595 114.348 108.800 -0.078 0.000 2.168 25 G HA2 -0.374 3.586 3.960 0.001 0.000 0.263 25 G HA3 -0.374 3.586 3.960 0.001 0.000 0.263 25 G C 1.034 175.759 174.900 -0.292 0.000 0.977 25 G CA 0.677 45.681 45.100 -0.161 0.000 0.659 25 G HN 0.642 nan 8.290 nan 0.000 0.533 26 M N 0.187 119.625 119.600 -0.270 0.000 2.296 26 M HA 0.186 4.666 4.480 0.001 0.000 0.265 26 M C 1.403 177.354 176.300 -0.582 0.000 1.064 26 M CA 2.082 57.175 55.300 -0.346 0.000 1.109 26 M CB 0.200 32.658 32.600 -0.237 0.000 1.396 26 M HN 0.419 nan 8.290 nan 0.000 0.430 27 S N 0.496 115.831 115.700 -0.609 0.000 2.235 27 S HA 0.344 4.814 4.470 0.001 0.000 0.152 27 S C -1.927 172.108 174.600 -0.941 0.000 1.649 27 S CA -1.323 56.311 58.200 -0.943 0.000 1.277 27 S CB 0.585 63.474 63.200 -0.517 0.000 1.299 27 S HN 0.249 nan 8.310 nan 0.000 0.388 28 P HA -0.006 nan 4.420 nan 0.000 0.228 28 P C 0.608 177.739 177.300 -0.281 0.000 1.151 28 P CA 0.615 63.405 63.100 -0.518 0.000 0.770 28 P CB -0.297 31.162 31.700 -0.401 0.000 0.786 29 W N -1.068 120.232 121.300 0.000 0.000 3.278 29 W HA 0.473 5.133 4.660 0.000 0.000 0.308 29 W C 0.526 177.083 176.519 0.063 0.000 1.253 29 W CA -0.823 56.532 57.345 0.018 0.000 1.759 29 W CB -1.425 28.027 29.460 -0.012 0.000 1.093 29 W HN -0.167 nan 8.180 nan 0.000 0.648 30 Q N 1.975 121.828 119.800 0.087 0.000 2.311 30 Q HA 0.339 4.679 4.340 0.001 0.000 0.272 30 Q C -0.726 175.431 176.000 0.262 0.000 1.012 30 Q CA 0.274 56.187 55.803 0.183 0.000 0.891 30 Q CB 0.976 29.758 28.738 0.073 0.000 1.201 30 Q HN 0.118 nan 8.270 nan 0.000 0.391 31 V N 5.162 125.251 119.914 0.292 0.000 2.789 31 V HA 0.479 4.599 4.120 0.001 0.000 0.311 31 V C -0.460 175.802 176.094 0.280 0.000 1.073 31 V CA -0.792 61.668 62.300 0.266 0.000 0.921 31 V CB 2.101 34.054 31.823 0.217 0.000 1.009 31 V HN 0.842 nan 8.190 nan 0.000 0.426 32 M N 4.663 124.398 119.600 0.225 0.000 2.268 32 M HA 0.534 5.014 4.480 0.001 0.000 0.344 32 M C -0.942 175.424 176.300 0.111 0.000 1.106 32 M CA -0.397 54.977 55.300 0.123 0.000 1.010 32 M CB 1.885 34.510 32.600 0.042 0.000 1.649 32 M HN 0.402 nan 8.290 nan 0.000 0.443 33 L N 3.873 125.083 121.223 -0.021 0.000 2.280 33 L HA 0.555 4.895 4.340 0.001 0.000 0.287 33 L C -1.658 175.138 176.870 -0.125 0.000 1.023 33 L CA -0.328 54.518 54.840 0.009 0.000 0.819 33 L CB 0.631 42.691 42.059 0.001 0.000 1.212 33 L HN 0.619 nan 8.230 nan 0.000 0.420 34 F N 3.867 123.813 119.950 -0.006 0.000 2.492 34 F HA 0.536 5.063 4.527 0.001 0.000 0.327 34 F C 0.637 176.429 175.800 -0.013 0.000 1.079 34 F CA -0.449 57.540 58.000 -0.018 0.000 0.967 34 F CB 1.709 40.690 39.000 -0.033 0.000 1.169 34 F HN 0.464 nan 8.300 nan 0.000 0.472 35 R N 0.228 120.838 120.500 0.184 0.000 2.523 35 R HA 0.445 4.786 4.340 0.001 0.000 0.229 35 R C -0.154 176.217 176.300 0.117 0.000 1.265 35 R CA -0.588 55.575 56.100 0.105 0.000 1.081 35 R CB 0.999 31.334 30.300 0.058 0.000 1.540 35 R HN 0.611 nan 8.270 nan 0.000 0.560 36 S N 1.564 117.278 115.700 0.023 0.000 2.498 36 S HA 0.197 4.667 4.470 0.001 0.000 0.281 36 S C -1.931 172.678 174.600 0.015 0.000 1.265 36 S CA -1.362 56.847 58.200 0.015 0.000 1.071 36 S CB 0.379 63.581 63.200 0.004 0.000 0.894 36 S HN 0.384 nan 8.310 nan 0.000 0.491 37 P HA 0.118 nan 4.420 nan 0.000 0.275 37 P C -0.631 176.692 177.300 0.037 0.000 1.227 37 P CA -0.545 62.566 63.100 0.020 0.000 0.781 37 P CB 0.416 32.126 31.700 0.016 0.000 0.906 38 Q N 1.756 121.581 119.800 0.042 0.000 2.308 38 Q HA -0.054 4.287 4.340 0.001 0.000 0.313 38 Q C -0.332 175.732 176.000 0.107 0.000 1.075 38 Q CA 0.960 56.810 55.803 0.078 0.000 0.995 38 Q CB 0.189 28.957 28.738 0.051 0.000 1.107 38 Q HN 0.585 nan 8.270 nan 0.000 0.380 39 E N 4.098 124.401 120.200 0.173 0.000 2.422 39 E HA 0.174 4.524 4.350 0.001 0.000 0.289 39 E C -2.083 174.514 176.600 -0.004 0.000 0.985 39 E CA -0.795 55.664 56.400 0.099 0.000 0.812 39 E CB 0.735 30.457 29.700 0.037 0.000 1.226 39 E HN 0.547 nan 8.360 nan 0.000 0.419 40 L N 5.957 127.052 121.223 -0.214 0.000 2.315 40 L HA 0.289 4.629 4.340 0.001 0.000 0.283 40 L C -0.215 176.464 176.870 -0.320 0.000 1.089 40 L CA 0.349 54.782 54.840 -0.679 0.000 0.833 40 L CB 0.458 42.134 42.059 -0.639 0.000 1.170 40 L HN 0.868 nan 8.230 nan 0.000 0.442 41 L N 3.770 124.824 121.223 -0.283 0.000 2.145 41 L HA 0.173 4.513 4.340 0.001 0.000 0.201 41 L C 0.509 177.331 176.870 -0.081 0.000 1.075 41 L CA 0.393 55.159 54.840 -0.122 0.000 0.773 41 L CB 0.012 42.025 42.059 -0.076 0.000 0.936 41 L HN 0.625 nan 8.230 nan 0.000 0.451 42 c N -2.324 116.218 118.600 -0.097 0.000 3.272 42 c HA 0.624 5.195 4.570 0.001 0.000 0.363 42 c C 0.370 174.472 174.090 0.019 0.000 1.514 42 c CA -0.940 55.374 56.329 -0.025 0.000 1.185 42 c CB 0.899 43.387 42.510 -0.038 0.000 1.716 42 c HN 0.404 nan 8.230 nan 0.000 0.440 43 G N -0.220 108.628 108.800 0.079 0.000 2.613 43 G HA2 0.915 4.875 3.960 0.001 0.000 0.303 43 G HA3 0.915 4.875 3.960 0.001 0.000 0.303 43 G C -0.785 174.192 174.900 0.129 0.000 1.312 43 G CA 0.327 45.516 45.100 0.150 0.000 1.036 43 G HN 1.722 nan 8.290 nan 0.000 0.513 44 A N -1.177 121.746 122.820 0.172 0.000 2.515 44 A HA 0.806 5.126 4.320 0.001 0.000 0.292 44 A C -0.494 177.217 177.584 0.211 0.000 1.065 44 A CA 0.188 52.326 52.037 0.169 0.000 0.641 44 A CB 0.878 19.969 19.000 0.152 0.000 1.306 44 A HN 2.128 nan 8.150 nan 0.000 0.441 45 S N -0.643 115.184 115.700 0.212 0.000 2.569 45 S HA 0.714 5.184 4.470 0.001 0.000 0.280 45 S C -1.260 173.478 174.600 0.230 0.000 1.111 45 S CA -0.588 57.759 58.200 0.245 0.000 0.887 45 S CB 1.488 64.816 63.200 0.214 0.000 1.095 45 S HN 1.831 nan 8.310 nan 0.000 0.476 46 L N 3.014 124.391 121.223 0.257 0.000 2.260 46 L HA 0.561 4.901 4.340 0.001 0.000 0.289 46 L C 0.479 177.453 176.870 0.172 0.000 1.057 46 L CA -0.447 54.530 54.840 0.229 0.000 0.811 46 L CB 0.570 42.771 42.059 0.237 0.000 1.184 46 L HN 0.862 nan 8.230 nan 0.000 0.429 47 I N 1.255 121.930 120.570 0.175 0.000 4.018 47 I HA 0.425 4.596 4.170 0.001 0.000 0.337 47 I C 0.261 176.459 176.117 0.136 0.000 1.327 47 I CA 0.225 61.592 61.300 0.111 0.000 1.100 47 I CB 0.009 38.072 38.000 0.105 0.000 1.025 47 I HN 0.599 nan 8.210 nan 0.000 0.396 48 S N 0.428 116.269 115.700 0.235 0.000 2.656 48 S HA 0.130 4.601 4.470 0.001 0.000 0.265 48 S C -0.107 174.733 174.600 0.400 0.000 1.132 48 S CA -0.038 58.352 58.200 0.315 0.000 0.819 48 S CB 0.801 64.190 63.200 0.315 0.000 1.119 48 S HN 0.271 nan 8.310 nan 0.000 0.476 49 D N 0.148 120.774 120.400 0.376 0.000 2.348 49 D HA 0.015 4.655 4.640 0.001 0.000 0.216 49 D C 1.157 177.513 176.300 0.093 0.000 0.970 49 D CA 0.570 54.678 54.000 0.179 0.000 0.889 49 D CB -0.087 40.612 40.800 -0.168 0.000 0.912 49 D HN 0.386 nan 8.370 nan 0.000 0.524 50 R N -1.483 119.078 120.500 0.102 0.000 2.487 50 R HA 0.183 4.523 4.340 0.001 0.000 0.272 50 R C -0.548 175.579 176.300 -0.288 0.000 0.928 50 R CA -0.131 55.901 56.100 -0.113 0.000 1.077 50 R CB 0.295 30.472 30.300 -0.204 0.000 1.265 50 R HN 0.138 nan 8.270 nan 0.000 0.537 51 W N 0.270 121.626 121.300 0.093 0.000 2.702 51 W HA 0.532 5.193 4.660 0.000 0.000 0.331 51 W C -0.448 176.134 176.519 0.106 0.000 1.049 51 W CA -0.692 56.705 57.345 0.087 0.000 1.230 51 W CB 1.745 31.237 29.460 0.053 0.000 1.408 51 W HN -0.423 nan 8.180 nan 0.000 0.492 52 V N 4.488 124.611 119.914 0.348 0.000 2.588 52 V HA 0.428 4.548 4.120 0.001 0.000 0.304 52 V C -0.915 175.344 176.094 0.275 0.000 1.042 52 V CA -1.039 61.419 62.300 0.264 0.000 0.877 52 V CB 1.593 33.531 31.823 0.192 0.000 0.996 52 V HN 0.360 nan 8.190 nan 0.000 0.425 53 L N 4.361 125.725 121.223 0.236 0.000 2.322 53 L HA 0.894 5.234 4.340 0.001 0.000 0.279 53 L C 0.019 177.001 176.870 0.187 0.000 1.036 53 L CA 0.959 55.934 54.840 0.224 0.000 0.807 53 L CB 1.880 44.062 42.059 0.204 0.000 1.226 53 L HN 0.865 nan 8.230 nan 0.000 0.433 54 T N 2.594 117.248 114.554 0.168 0.000 2.671 54 T HA 0.788 5.139 4.350 0.001 0.000 0.300 54 T C -1.429 173.306 174.700 0.058 0.000 1.238 54 T CA -0.043 62.119 62.100 0.105 0.000 1.020 54 T CB 1.063 69.975 68.868 0.073 0.000 1.503 54 T HN 0.862 nan 8.240 nan 0.000 0.497 55 A N 0.597 123.397 122.820 -0.034 0.000 2.327 55 A HA 0.720 5.041 4.320 0.001 0.000 0.283 55 A C 1.464 178.921 177.584 -0.211 0.000 1.127 55 A CA 0.274 52.243 52.037 -0.113 0.000 0.810 55 A CB 0.307 19.178 19.000 -0.215 0.000 1.066 55 A HN 1.203 nan 8.150 nan 0.000 0.492 56 A N 1.191 123.835 122.820 -0.293 0.000 1.972 56 A HA -0.144 4.176 4.320 0.001 0.000 0.219 56 A C 1.773 179.103 177.584 -0.423 0.000 1.169 56 A CA 1.761 53.498 52.037 -0.500 0.000 0.635 56 A CB -0.953 17.386 19.000 -1.102 0.000 0.810 56 A HN 1.067 nan 8.150 nan 0.000 0.446 57 H N -1.904 117.029 119.070 -0.230 0.000 2.495 57 H HA -0.067 4.490 4.556 0.001 0.000 0.287 57 H C 1.904 177.241 175.328 0.015 0.000 1.033 57 H CA 1.299 57.364 56.048 0.028 0.000 1.307 57 H CB -0.885 28.975 29.762 0.164 0.000 1.401 57 H HN 0.412 nan 8.280 nan 0.000 0.555 58 c N 1.442 119.837 118.600 -0.342 0.000 2.410 58 c HA 0.056 4.626 4.570 0.001 0.000 0.281 58 c C 1.587 175.634 174.090 -0.071 0.000 1.318 58 c CA 0.194 56.411 56.329 -0.187 0.000 1.776 58 c CB -0.923 41.460 42.510 -0.211 0.000 1.942 58 c HN 0.345 nan 8.230 nan 0.000 0.508 59 L N -0.534 120.645 121.223 -0.073 0.000 2.332 59 L HA 0.393 4.734 4.340 0.001 0.000 0.269 59 L C 0.428 177.281 176.870 -0.029 0.000 1.016 59 L CA -0.053 54.762 54.840 -0.042 0.000 0.809 59 L CB 0.926 42.961 42.059 -0.040 0.000 1.280 59 L HN -0.082 nan 8.230 nan 0.000 0.447 60 T N -0.883 113.654 114.554 -0.029 0.000 2.902 60 T HA 0.123 4.473 4.350 0.001 0.000 0.280 60 T C 0.884 175.565 174.700 -0.032 0.000 0.992 60 T CA -0.361 61.718 62.100 -0.035 0.000 1.015 60 T CB 1.161 70.010 68.868 -0.031 0.000 1.044 60 T HN 0.645 nan 8.240 nan 0.000 0.520 61 E N 1.789 121.963 120.200 -0.043 0.000 2.114 61 E HA -0.151 4.199 4.350 0.001 0.000 0.199 61 E C 1.682 178.268 176.600 -0.023 0.000 1.008 61 E CA 1.920 58.296 56.400 -0.039 0.000 0.810 61 E CB -0.198 29.468 29.700 -0.056 0.000 0.739 61 E HN 0.650 nan 8.360 nan 0.000 0.456 62 N N 0.232 118.919 118.700 -0.023 0.000 2.521 62 N HA -0.052 4.689 4.740 0.001 0.000 0.188 62 N C 0.356 175.861 175.510 -0.008 0.000 1.146 62 N CA 0.330 53.370 53.050 -0.015 0.000 0.893 62 N CB 0.314 38.790 38.487 -0.017 0.000 0.975 62 N HN 0.100 nan 8.380 nan 0.000 0.451 63 D N 0.134 120.531 120.400 -0.006 0.000 2.333 63 D HA 0.088 4.728 4.640 0.001 0.000 0.208 63 D C 0.333 176.643 176.300 0.017 0.000 0.984 63 D CA 0.618 54.620 54.000 0.002 0.000 0.873 63 D CB 0.582 41.380 40.800 -0.002 0.000 0.935 63 D HN 0.240 nan 8.370 nan 0.000 0.521 64 L N -0.210 121.025 121.223 0.019 0.000 2.279 64 L HA 0.600 4.940 4.340 0.001 0.000 0.262 64 L C -0.425 176.473 176.870 0.047 0.000 1.019 64 L CA -0.900 53.966 54.840 0.043 0.000 0.823 64 L CB 2.158 44.241 42.059 0.040 0.000 1.358 64 L HN -0.304 nan 8.230 nan 0.000 0.432 65 L N 0.753 122.026 121.223 0.083 0.000 2.540 65 L HA 0.720 5.060 4.340 0.001 0.000 0.256 65 L C -1.106 175.845 176.870 0.135 0.000 1.001 65 L CA -0.992 53.893 54.840 0.074 0.000 0.843 65 L CB 2.622 44.702 42.059 0.035 0.000 1.436 65 L HN 0.414 nan 8.230 nan 0.000 0.410 66 V N -0.970 119.011 119.914 0.111 0.000 2.769 66 V HA 0.704 4.824 4.120 0.001 0.000 0.312 66 V C -0.760 175.411 176.094 0.128 0.000 1.061 66 V CA -0.797 61.595 62.300 0.154 0.000 0.931 66 V CB 2.019 33.918 31.823 0.126 0.000 1.010 66 V HN 0.756 nan 8.190 nan 0.000 0.433 67 R N 3.191 123.791 120.500 0.166 0.000 2.534 67 R HA 0.802 5.143 4.340 0.001 0.000 0.301 67 R C -1.230 175.142 176.300 0.120 0.000 0.961 67 R CA -0.602 55.557 56.100 0.097 0.000 0.871 67 R CB 2.260 32.589 30.300 0.048 0.000 1.170 67 R HN 0.777 nan 8.270 nan 0.000 0.446 68 I N 0.043 120.674 120.570 0.102 0.000 2.740 68 I HA 0.412 4.582 4.170 0.001 0.000 0.303 68 I C 0.950 177.134 176.117 0.111 0.000 1.044 68 I CA -0.592 60.788 61.300 0.133 0.000 1.064 68 I CB 2.194 40.281 38.000 0.146 0.000 1.249 68 I HN 0.884 nan 8.210 nan 0.000 0.433 69 G N 2.819 111.704 108.800 0.141 0.000 2.143 69 G HA2 -0.223 3.738 3.960 0.001 0.000 0.249 69 G HA3 -0.223 3.738 3.960 0.001 0.000 0.249 69 G C 0.111 175.072 174.900 0.102 0.000 0.981 69 G CA -0.246 44.931 45.100 0.128 0.000 0.665 69 G HN 0.579 nan 8.290 nan 0.000 0.528 70 K N -0.971 119.525 120.400 0.160 0.000 2.154 70 K HA 0.538 4.858 4.320 0.001 0.000 0.264 70 K C 0.789 177.640 176.600 0.418 0.000 1.008 70 K CA -0.195 56.200 56.287 0.180 0.000 0.937 70 K CB 1.143 33.662 32.500 0.032 0.000 1.002 70 K HN 0.338 nan 8.250 nan 0.000 0.469 71 H N -0.183 119.030 119.070 0.238 0.000 2.381 71 H HA 0.133 4.690 4.556 0.001 0.000 0.252 71 H C 0.083 175.638 175.328 0.378 0.000 0.920 71 H CA 0.306 56.517 56.048 0.271 0.000 1.100 71 H CB 0.548 30.364 29.762 0.090 0.000 1.435 71 H HN 0.433 nan 8.280 nan 0.000 0.454 72 S N 0.812 116.584 115.700 0.120 0.000 2.537 72 S HA 0.158 4.628 4.470 0.001 0.000 0.275 72 S C 1.381 175.980 174.600 -0.002 0.000 1.272 72 S CA -0.561 57.662 58.200 0.039 0.000 1.050 72 S CB 0.848 64.059 63.200 0.020 0.000 0.961 72 S HN 0.553 nan 8.310 nan 0.000 0.496 73 R N 2.250 122.753 120.500 0.005 0.000 2.148 73 R HA -0.076 4.264 4.340 0.001 0.000 0.227 73 R C 1.324 177.507 176.300 -0.195 0.000 1.103 73 R CA 2.152 58.059 56.100 -0.321 0.000 0.983 73 R CB -0.453 29.822 30.300 -0.041 0.000 0.874 73 R HN 0.850 nan 8.270 nan 0.000 0.451 74 T N -2.929 111.582 114.554 -0.071 0.000 3.125 74 T HA 0.261 4.611 4.350 0.001 0.000 0.252 74 T C 0.525 175.215 174.700 -0.017 0.000 0.981 74 T CA -0.591 61.489 62.100 -0.033 0.000 1.069 74 T CB 0.027 68.893 68.868 -0.003 0.000 1.091 74 T HN -0.017 nan 8.240 nan 0.000 0.460 75 R N 1.246 121.745 120.500 -0.002 0.000 2.734 75 R HA 0.450 4.790 4.340 0.001 0.000 0.266 75 R C -0.051 176.270 176.300 0.035 0.000 1.044 75 R CA -0.480 55.635 56.100 0.024 0.000 1.128 75 R CB -0.314 30.000 30.300 0.023 0.000 1.010 75 R HN 0.425 nan 8.270 nan 0.000 0.461 76 Y N 0.961 121.228 120.300 -0.054 0.000 2.561 76 Y HA 0.413 4.963 4.550 0.001 0.000 0.422 76 Y C 0.067 175.936 175.900 -0.051 0.000 1.402 76 Y CA -0.020 58.042 58.100 -0.064 0.000 1.876 76 Y CB 0.750 39.172 38.460 -0.065 0.000 1.768 76 Y HN 0.254 nan 8.280 nan 0.000 0.631 77 R N 0.739 120.932 120.500 -0.512 0.000 2.604 77 R HA 0.189 4.529 4.340 0.001 0.000 0.270 77 R C -1.039 175.161 176.300 -0.167 0.000 1.052 77 R CA -0.451 55.526 56.100 -0.206 0.000 0.902 77 R CB 1.067 31.398 30.300 0.052 0.000 1.233 77 R HN 0.848 nan 8.270 nan 0.000 0.455 78 N N 0.978 119.630 118.700 -0.079 0.000 2.713 78 N HA -0.237 4.504 4.740 0.001 0.000 0.251 78 N C 0.508 175.958 175.510 -0.099 0.000 1.117 78 N CA 1.741 54.761 53.050 -0.050 0.000 0.770 78 N CB -0.900 37.574 38.487 -0.022 0.000 1.137 78 N HN 0.618 nan 8.380 nan 0.000 0.566 79 I N -0.910 119.538 120.570 -0.204 0.000 3.669 79 I HA 0.027 4.197 4.170 0.001 0.000 0.255 79 I C 0.896 176.918 176.117 -0.158 0.000 1.144 79 I CA -0.219 60.920 61.300 -0.269 0.000 1.447 79 I CB 0.069 37.743 38.000 -0.542 0.000 1.622 79 I HN 0.150 nan 8.210 nan 0.000 0.435 80 E N 3.219 123.287 120.200 -0.220 0.000 2.374 80 E HA 0.321 4.671 4.350 0.001 0.000 0.260 80 E C -0.854 175.722 176.600 -0.039 0.000 1.101 80 E CA -0.391 55.935 56.400 -0.123 0.000 0.907 80 E CB 0.959 30.547 29.700 -0.187 0.000 1.014 80 E HN -0.017 nan 8.360 nan 0.000 0.427 81 K N 1.633 122.044 120.400 0.018 0.000 2.477 81 K HA 0.480 4.800 4.320 0.001 0.000 0.255 81 K C -0.358 176.269 176.600 0.045 0.000 0.952 81 K CA -0.757 55.557 56.287 0.045 0.000 0.826 81 K CB 1.909 34.446 32.500 0.061 0.000 1.331 81 K HN 0.724 nan 8.250 nan 0.000 0.437 82 I N -1.935 118.657 120.570 0.038 0.000 2.603 82 I HA 0.640 4.811 4.170 0.001 0.000 0.300 82 I C -0.375 175.757 176.117 0.024 0.000 1.017 82 I CA -0.639 60.675 61.300 0.024 0.000 1.098 82 I CB 2.232 40.230 38.000 -0.004 0.000 1.279 82 I HN 0.236 nan 8.210 nan 0.000 0.437 83 S N 4.619 120.335 115.700 0.027 0.000 2.569 83 S HA 0.666 5.136 4.470 0.001 0.000 0.280 83 S C -0.599 174.008 174.600 0.011 0.000 1.111 83 S CA -0.845 57.365 58.200 0.018 0.000 0.887 83 S CB 2.124 65.340 63.200 0.027 0.000 1.095 83 S HN 0.595 nan 8.310 nan 0.000 0.476 84 M N 1.989 121.587 119.600 -0.004 0.000 2.478 84 M HA 0.498 4.979 4.480 0.001 0.000 0.327 84 M C -0.975 175.314 176.300 -0.020 0.000 1.187 84 M CA -0.537 54.757 55.300 -0.010 0.000 1.022 84 M CB 0.788 33.377 32.600 -0.018 0.000 1.629 84 M HN 0.379 nan 8.290 nan 0.000 0.461 85 L N 1.405 122.616 121.223 -0.019 0.000 2.292 85 L HA 0.231 4.572 4.340 0.001 0.000 0.284 85 L C 1.099 177.937 176.870 -0.053 0.000 1.065 85 L CA -0.041 54.778 54.840 -0.034 0.000 0.806 85 L CB 1.013 43.059 42.059 -0.021 0.000 1.175 85 L HN 0.857 nan 8.230 nan 0.000 0.431 86 E N 2.447 122.600 120.200 -0.078 0.000 2.102 86 E HA -0.028 4.322 4.350 0.001 0.000 0.190 86 E C 0.079 176.627 176.600 -0.088 0.000 0.971 86 E CA 0.642 56.997 56.400 -0.075 0.000 0.821 86 E CB 0.657 30.304 29.700 -0.088 0.000 0.777 86 E HN 0.448 nan 8.360 nan 0.000 0.460 87 K N 0.050 120.382 120.400 -0.113 0.000 2.557 87 K HA 0.381 4.702 4.320 0.001 0.000 0.261 87 K C -1.822 174.624 176.600 -0.257 0.000 0.932 87 K CA -0.376 55.778 56.287 -0.222 0.000 0.829 87 K CB 1.384 33.713 32.500 -0.286 0.000 1.358 87 K HN -0.003 nan 8.250 nan 0.000 0.430 88 I N 4.015 124.375 120.570 -0.349 0.000 2.392 88 I HA 0.382 4.553 4.170 0.001 0.000 0.295 88 I C -0.902 174.969 176.117 -0.410 0.000 0.985 88 I CA -0.872 60.307 61.300 -0.203 0.000 1.221 88 I CB 1.067 39.008 38.000 -0.098 0.000 1.366 88 I HN 0.542 nan 8.210 nan 0.000 0.467 89 Y N 6.298 126.673 120.300 0.126 0.000 2.363 89 Y HA 0.508 5.059 4.550 0.001 0.000 0.325 89 Y C -0.143 175.964 175.900 0.346 0.000 0.984 89 Y CA -0.521 57.690 58.100 0.183 0.000 1.248 89 Y CB 1.082 39.629 38.460 0.144 0.000 1.116 89 Y HN 0.311 nan 8.280 nan 0.000 0.470 90 I N 3.283 124.055 120.570 0.336 0.000 2.385 90 I HA 0.156 4.327 4.170 0.001 0.000 0.294 90 I C 0.437 176.655 176.117 0.168 0.000 0.988 90 I CA -0.930 60.498 61.300 0.213 0.000 1.265 90 I CB 0.828 38.895 38.000 0.113 0.000 1.388 90 I HN 0.588 nan 8.210 nan 0.000 0.480 91 H N 8.859 127.729 119.070 -0.332 0.000 3.125 91 H HA 0.005 4.561 4.556 0.001 0.000 0.310 91 H C -1.564 173.664 175.328 -0.167 0.000 0.980 91 H CA -0.997 54.613 56.048 -0.731 0.000 1.422 91 H CB 1.157 30.346 29.762 -0.956 0.000 1.432 91 H HN 0.380 nan 8.280 nan 0.000 0.577 92 P HA -0.133 nan 4.420 nan 0.000 0.221 92 P C 0.478 177.901 177.300 0.205 0.000 1.145 92 P CA 1.275 64.447 63.100 0.121 0.000 0.795 92 P CB 0.261 32.008 31.700 0.078 0.000 0.775 93 R N -1.543 119.183 120.500 0.376 0.000 2.586 93 R HA 0.132 4.472 4.340 0.001 0.000 0.336 93 R C 0.151 176.492 176.300 0.068 0.000 1.060 93 R CA -0.730 55.470 56.100 0.167 0.000 1.079 93 R CB -0.311 30.058 30.300 0.116 0.000 1.317 93 R HN 0.129 nan 8.270 nan 0.000 0.568 94 Y N 1.944 122.253 120.300 0.016 0.000 2.650 94 Y HA -0.003 4.547 4.550 0.000 0.000 0.331 94 Y C -0.035 175.861 175.900 -0.006 0.000 1.165 94 Y CA -0.642 57.446 58.100 -0.021 0.000 1.473 94 Y CB 0.161 38.663 38.460 0.070 0.000 1.224 94 Y HN -0.080 nan 8.280 nan 0.000 0.533 95 N N 8.683 127.177 118.700 -0.343 0.000 2.918 95 N HA 0.023 4.763 4.740 0.001 0.000 0.247 95 N C -0.332 174.756 175.510 -0.704 0.000 1.117 95 N CA -0.504 52.227 53.050 -0.531 0.000 1.005 95 N CB -0.159 38.132 38.487 -0.327 0.000 1.297 95 N HN 0.849 nan 8.380 nan 0.000 0.513 96 W N 3.651 124.388 121.300 -0.939 0.000 2.423 96 W HA 0.185 4.845 4.660 0.000 0.000 0.447 96 W C 0.849 177.164 176.519 -0.340 0.000 0.711 96 W CA -0.645 56.292 57.345 -0.681 0.000 2.283 96 W CB -0.873 28.222 29.460 -0.609 0.000 0.914 96 W HN 0.524 nan 8.180 nan 0.000 0.641 97 E N 3.183 123.149 120.200 -0.391 0.000 2.504 97 E HA -0.394 3.957 4.350 0.001 0.000 0.252 97 E C 1.299 177.712 176.600 -0.312 0.000 1.018 97 E CA 3.349 59.566 56.400 -0.304 0.000 1.151 97 E CB -0.383 29.146 29.700 -0.287 0.000 1.081 97 E HN 0.428 nan 8.360 nan 0.000 0.509 98 N N -0.461 118.041 118.700 -0.330 0.000 2.194 98 N HA 0.045 4.785 4.740 0.001 0.000 0.231 98 N C 0.183 175.436 175.510 -0.428 0.000 1.247 98 N CA 0.258 53.049 53.050 -0.431 0.000 0.884 98 N CB 0.729 38.999 38.487 -0.361 0.000 1.146 98 N HN 0.331 nan 8.380 nan 0.000 0.516 99 L N 0.526 121.591 121.223 -0.264 0.000 4.089 99 L HA -0.205 4.135 4.340 0.001 0.000 0.408 99 L C -0.623 176.287 176.870 0.067 0.000 1.184 99 L CA 0.271 55.085 54.840 -0.044 0.000 0.947 99 L CB -2.056 39.950 42.059 -0.088 0.000 2.066 99 L HN 0.361 nan 8.230 nan 0.000 0.851 100 D N 1.283 121.664 120.400 -0.031 0.000 2.458 100 D HA 0.260 4.900 4.640 0.001 0.000 0.243 100 D C 0.835 177.154 176.300 0.031 0.000 1.146 100 D CA 0.549 54.550 54.000 0.001 0.000 0.877 100 D CB 0.336 41.094 40.800 -0.070 0.000 1.176 100 D HN 0.273 nan 8.370 nan 0.000 0.461 101 R N 1.883 122.381 120.500 -0.004 0.000 3.261 101 R HA -0.197 4.143 4.340 0.001 0.000 0.257 101 R C -0.802 175.500 176.300 0.002 0.000 1.014 101 R CA 0.420 56.438 56.100 -0.138 0.000 0.681 101 R CB -1.700 28.306 30.300 -0.490 0.000 1.155 101 R HN 0.451 nan 8.270 nan 0.000 0.424 102 D N 1.503 121.967 120.400 0.107 0.000 2.545 102 D HA 0.313 4.953 4.640 0.001 0.000 0.227 102 D C -0.142 176.140 176.300 -0.029 0.000 1.150 102 D CA 0.195 54.240 54.000 0.076 0.000 1.046 102 D CB 0.107 41.055 40.800 0.246 0.000 1.098 102 D HN 0.407 nan 8.370 nan 0.000 0.502 103 I N 0.861 121.351 120.570 -0.134 0.000 2.827 103 I HA 0.676 4.847 4.170 0.001 0.000 0.298 103 I C -1.821 174.268 176.117 -0.045 0.000 1.235 103 I CA -0.622 60.655 61.300 -0.038 0.000 1.021 103 I CB 1.778 39.803 38.000 0.042 0.000 1.259 103 I HN 0.254 nan 8.210 nan 0.000 0.427 104 A N 6.916 129.826 122.820 0.149 0.000 2.594 104 A HA 0.803 5.123 4.320 0.001 0.000 0.295 104 A C -2.167 175.664 177.584 0.411 0.000 1.071 104 A CA -0.525 51.690 52.037 0.297 0.000 0.685 104 A CB 1.765 20.835 19.000 0.117 0.000 1.285 104 A HN 0.631 nan 8.150 nan 0.000 0.405 105 L N 1.066 122.599 121.223 0.517 0.000 2.342 105 L HA 0.709 5.050 4.340 0.001 0.000 0.271 105 L C -0.547 176.618 176.870 0.491 0.000 1.008 105 L CA -0.380 54.741 54.840 0.468 0.000 0.818 105 L CB 2.082 44.361 42.059 0.368 0.000 1.296 105 L HN 0.769 nan 8.230 nan 0.000 0.427 106 M N 3.363 123.215 119.600 0.420 0.000 2.197 106 M HA 0.369 4.849 4.480 0.001 0.000 0.301 106 M C -0.807 175.541 176.300 0.081 0.000 0.987 106 M CA -0.478 54.968 55.300 0.244 0.000 0.921 106 M CB 2.245 34.929 32.600 0.141 0.000 1.569 106 M HN 0.343 nan 8.290 nan 0.000 0.431 107 K N 4.289 124.590 120.400 -0.165 0.000 2.227 107 K HA 0.537 4.857 4.320 0.001 0.000 0.280 107 K C -1.061 175.338 176.600 -0.336 0.000 1.041 107 K CA -0.431 55.445 56.287 -0.684 0.000 0.905 107 K CB 0.840 32.774 32.500 -0.944 0.000 1.068 107 K HN 0.724 nan 8.250 nan 0.000 0.470 108 L N 4.721 125.763 121.223 -0.302 0.000 2.397 108 L HA 0.112 4.452 4.340 0.001 0.000 0.271 108 L C 1.587 178.367 176.870 -0.150 0.000 1.148 108 L CA -0.117 54.632 54.840 -0.152 0.000 0.825 108 L CB 0.774 42.779 42.059 -0.090 0.000 1.117 108 L HN 0.787 nan 8.230 nan 0.000 0.456 109 K N 1.149 121.494 120.400 -0.092 0.000 2.147 109 K HA -0.081 4.239 4.320 0.001 0.000 0.205 109 K C 0.035 176.596 176.600 -0.064 0.000 1.049 109 K CA 1.082 57.325 56.287 -0.072 0.000 0.936 109 K CB 0.295 32.767 32.500 -0.047 0.000 0.722 109 K HN 0.360 nan 8.250 nan 0.000 0.446 110 K N 0.758 121.124 120.400 -0.058 0.000 2.426 110 K HA 0.357 4.677 4.320 0.001 0.000 0.251 110 K C -2.806 173.763 176.600 -0.052 0.000 0.941 110 K CA -1.815 54.444 56.287 -0.048 0.000 0.808 110 K CB 1.786 34.267 32.500 -0.032 0.000 1.265 110 K HN 0.068 nan 8.250 nan 0.000 0.432 111 P HA 0.184 nan 4.420 nan 0.000 0.271 111 P C -0.416 176.851 177.300 -0.056 0.000 1.216 111 P CA -0.321 62.742 63.100 -0.062 0.000 0.776 111 P CB 1.011 32.664 31.700 -0.078 0.000 0.881 112 V N 2.638 122.530 119.914 -0.037 0.000 2.567 112 V HA 0.546 4.666 4.120 0.001 0.000 0.289 112 V C -0.026 176.011 176.094 -0.096 0.000 1.049 112 V CA -0.657 61.641 62.300 -0.004 0.000 0.969 112 V CB 1.032 32.912 31.823 0.095 0.000 0.995 112 V HN 0.764 nan 8.190 nan 0.000 0.471 113 A N 6.347 129.137 122.820 -0.050 0.000 2.328 113 A HA 0.692 5.012 4.320 0.001 0.000 0.284 113 A C -0.467 177.167 177.584 0.084 0.000 1.160 113 A CA -0.409 51.567 52.037 -0.102 0.000 0.818 113 A CB 0.048 19.028 19.000 -0.032 0.000 1.087 113 A HN 0.676 nan 8.150 nan 0.000 0.504 114 F N 1.619 121.617 119.950 0.081 0.000 2.444 114 F HA 0.505 5.032 4.527 0.001 0.000 0.331 114 F C 1.345 177.207 175.800 0.102 0.000 1.167 114 F CA 0.068 58.135 58.000 0.112 0.000 1.262 114 F CB 0.755 39.845 39.000 0.150 0.000 1.196 114 F HN 0.772 nan 8.300 nan 0.000 0.583 115 S N -0.733 115.154 115.700 0.312 0.000 2.800 115 S HA 0.333 4.804 4.470 0.001 0.000 0.293 115 S C -0.062 174.553 174.600 0.024 0.000 1.209 115 S CA -0.728 57.570 58.200 0.163 0.000 0.884 115 S CB 1.120 64.438 63.200 0.197 0.000 1.244 115 S HN 0.320 nan 8.310 nan 0.000 0.540 116 D N -0.086 120.214 120.400 -0.166 0.000 2.312 116 D HA 0.135 4.775 4.640 0.001 0.000 0.211 116 D C 0.589 176.497 176.300 -0.654 0.000 0.964 116 D CA 1.252 54.963 54.000 -0.482 0.000 0.877 116 D CB -0.252 40.106 40.800 -0.737 0.000 0.924 116 D HN 0.573 nan 8.370 nan 0.000 0.515 117 Y N -0.741 119.544 120.300 -0.025 0.000 2.430 117 Y HA 0.366 4.917 4.550 0.000 0.000 0.248 117 Y C 0.689 176.576 175.900 -0.022 0.000 1.108 117 Y CA -0.237 57.834 58.100 -0.049 0.000 1.264 117 Y CB 1.001 39.442 38.460 -0.032 0.000 1.172 117 Y HN -0.201 nan 8.280 nan 0.000 0.520 118 I N 0.591 121.253 120.570 0.153 0.000 2.439 118 I HA 0.357 4.528 4.170 0.001 0.000 0.285 118 I C -1.258 174.953 176.117 0.157 0.000 1.021 118 I CA -0.530 60.874 61.300 0.173 0.000 1.091 118 I CB 1.540 39.692 38.000 0.254 0.000 1.242 118 I HN 0.053 nan 8.210 nan 0.000 0.439 119 H N 7.337 126.348 119.070 -0.097 0.000 3.085 119 H HA 0.417 4.973 4.556 0.001 0.000 0.356 119 H C -2.940 172.323 175.328 -0.107 0.000 1.178 119 H CA -1.059 54.802 56.048 -0.312 0.000 1.214 119 H CB 3.083 32.740 29.762 -0.175 0.000 1.881 119 H HN 0.211 nan 8.280 nan 0.000 0.538 120 P HA 0.121 nan 4.420 nan 0.000 0.278 120 P C -0.581 176.675 177.300 -0.074 0.000 1.238 120 P CA -0.292 62.660 63.100 -0.247 0.000 0.794 120 P CB 1.853 33.341 31.700 -0.353 0.000 0.955 121 V N 3.166 122.991 119.914 -0.149 0.000 2.863 121 V HA 0.253 4.374 4.120 0.001 0.000 0.307 121 V C -0.084 175.782 176.094 -0.380 0.000 1.061 121 V CA -0.425 61.496 62.300 -0.630 0.000 1.024 121 V CB 1.228 32.338 31.823 -1.188 0.000 1.049 121 V HN 0.693 nan 8.190 nan 0.000 0.471 122 C N 5.314 124.342 119.300 -0.453 0.000 2.459 122 C HA 0.497 4.958 4.460 0.001 0.000 0.374 122 C C 0.180 175.090 174.990 -0.133 0.000 1.241 122 C CA -0.837 57.971 59.018 -0.349 0.000 2.352 122 C CB 0.043 27.331 27.740 -0.755 0.000 2.490 122 C HN 0.726 nan 8.230 nan 0.000 0.583 123 L N 4.700 125.945 121.223 0.037 0.000 2.325 123 L HA 0.422 4.762 4.340 0.001 0.000 0.279 123 L C -1.825 175.251 176.870 0.342 0.000 1.054 123 L CA -1.372 53.569 54.840 0.168 0.000 0.804 123 L CB 1.293 43.426 42.059 0.124 0.000 1.200 123 L HN 0.459 nan 8.230 nan 0.000 0.436 124 P HA 0.104 nan 4.420 nan 0.000 0.274 124 P C -1.544 175.855 177.300 0.166 0.000 1.231 124 P CA -0.382 62.833 63.100 0.191 0.000 0.790 124 P CB 0.980 32.702 31.700 0.037 0.000 0.951 125 D N -0.079 120.306 120.400 -0.025 0.000 2.442 125 D HA 0.256 4.896 4.640 0.001 0.000 0.254 125 D C 1.371 177.493 176.300 -0.296 0.000 1.069 125 D CA -0.960 53.053 54.000 0.022 0.000 1.017 125 D CB 0.882 41.688 40.800 0.009 0.000 1.172 125 D HN 0.215 nan 8.370 nan 0.000 0.561 126 R N -0.545 119.851 120.500 -0.174 0.000 2.117 126 R HA -0.226 4.114 4.340 0.001 0.000 0.243 126 R C 1.379 177.418 176.300 -0.435 0.000 1.143 126 R CA 1.575 57.393 56.100 -0.470 0.000 0.968 126 R CB -0.043 30.285 30.300 0.047 0.000 0.863 126 R HN 0.534 nan 8.270 nan 0.000 0.444 127 E N -0.030 120.013 120.200 -0.263 0.000 2.072 127 E HA -0.029 4.322 4.350 0.001 0.000 0.190 127 E C -0.090 176.333 176.600 -0.294 0.000 0.982 127 E CA 1.070 57.336 56.400 -0.223 0.000 0.803 127 E CB -0.019 29.594 29.700 -0.144 0.000 0.755 127 E HN 0.173 nan 8.360 nan 0.000 0.453 128 T N 1.278 115.609 114.554 -0.372 0.000 2.829 128 T HA 0.170 4.521 4.350 0.001 0.000 0.293 128 T C 0.885 175.323 174.700 -0.436 0.000 0.970 128 T CA 0.628 62.445 62.100 -0.472 0.000 1.168 128 T CB 0.214 68.618 68.868 -0.773 0.000 0.911 128 T HN 0.264 nan 8.240 nan 0.000 0.535 129 L N 1.357 122.503 121.223 -0.127 0.000 2.143 129 L HA -0.149 4.191 4.340 0.001 0.000 0.481 129 L C 0.581 177.354 176.870 -0.162 0.000 0.721 129 L CA 0.475 55.297 54.840 -0.032 0.000 3.051 129 L CB -1.007 41.008 42.059 -0.075 0.000 0.790 129 L HN 0.521 nan 8.230 nan 0.000 0.723 130 L N 2.648 123.701 121.223 -0.284 0.000 2.384 130 L HA 0.194 4.534 4.340 0.001 0.000 0.258 130 L C 0.223 176.844 176.870 -0.414 0.000 1.266 130 L CA 0.681 55.295 54.840 -0.376 0.000 1.162 130 L CB -0.038 41.801 42.059 -0.367 0.000 1.375 130 L HN 0.213 nan 8.230 nan 0.000 0.420 131 Q N 1.345 120.813 119.800 -0.555 0.000 2.359 131 Q HA 0.591 4.931 4.340 0.001 0.000 0.274 131 Q C -0.399 175.320 176.000 -0.469 0.000 1.074 131 Q CA -0.878 54.550 55.803 -0.625 0.000 0.810 131 Q CB 2.754 30.850 28.738 -1.070 0.000 1.342 131 Q HN 0.542 nan 8.270 nan 0.000 0.427 132 A N 0.714 123.355 122.820 -0.297 0.000 2.540 132 A HA 0.419 4.739 4.320 0.001 0.000 0.239 132 A C 1.220 178.758 177.584 -0.077 0.000 1.061 132 A CA 1.296 53.230 52.037 -0.172 0.000 0.758 132 A CB -0.617 18.302 19.000 -0.135 0.000 0.991 132 A HN 1.091 nan 8.150 nan 0.000 0.502 133 G N 0.583 109.382 108.800 -0.003 0.000 2.284 133 G HA2 -0.229 3.732 3.960 0.001 0.000 0.230 133 G HA3 -0.229 3.732 3.960 0.001 0.000 0.230 133 G C 0.107 175.129 174.900 0.204 0.000 1.021 133 G CA 0.332 45.489 45.100 0.095 0.000 0.619 133 G HN 0.799 nan 8.290 nan 0.000 0.510 134 Y N 2.310 122.569 120.300 -0.068 0.000 2.442 134 Y HA 0.520 5.071 4.550 0.000 0.000 0.330 134 Y C 1.204 177.080 175.900 -0.040 0.000 1.129 134 Y CA -0.512 57.550 58.100 -0.062 0.000 1.365 134 Y CB 0.608 39.017 38.460 -0.085 0.000 1.233 134 Y HN 0.144 nan 8.280 nan 0.000 0.529 135 K N 1.869 122.307 120.400 0.064 0.000 2.143 135 K HA 0.625 4.945 4.320 0.001 0.000 0.272 135 K C 0.381 176.963 176.600 -0.031 0.000 1.001 135 K CA -0.485 55.811 56.287 0.016 0.000 0.915 135 K CB 1.245 33.732 32.500 -0.022 0.000 1.047 135 K HN 0.861 nan 8.250 nan 0.000 0.458 136 G N 1.005 109.697 108.800 -0.181 0.000 2.788 136 G HA2 0.524 4.484 3.960 0.001 0.000 0.293 136 G HA3 0.524 4.484 3.960 0.001 0.000 0.293 136 G C -1.371 173.137 174.900 -0.654 0.000 1.305 136 G CA -0.645 44.050 45.100 -0.675 0.000 1.005 136 G HN 0.522 nan 8.290 nan 0.000 0.496 137 R N -0.491 119.631 120.500 -0.629 0.000 2.561 137 R HA 0.619 4.960 4.340 0.001 0.000 0.297 137 R C -1.576 174.550 176.300 -0.290 0.000 0.969 137 R CA -0.425 55.499 56.100 -0.294 0.000 0.879 137 R CB 2.055 32.330 30.300 -0.042 0.000 1.178 137 R HN 0.327 nan 8.270 nan 0.000 0.445 138 V N 3.059 122.892 119.914 -0.134 0.000 2.628 138 V HA 0.559 4.679 4.120 0.001 0.000 0.306 138 V C -0.284 175.814 176.094 0.006 0.000 1.045 138 V CA -0.645 61.667 62.300 0.020 0.000 0.905 138 V CB 1.957 33.884 31.823 0.174 0.000 0.997 138 V HN 1.001 nan 8.190 nan 0.000 0.436 139 T N 0.302 114.865 114.554 0.014 0.000 2.909 139 T HA 0.946 5.296 4.350 0.001 0.000 0.299 139 T C -0.245 174.394 174.700 -0.101 0.000 1.073 139 T CA -0.351 61.697 62.100 -0.086 0.000 0.999 139 T CB 2.085 70.873 68.868 -0.133 0.000 1.098 139 T HN 1.455 nan 8.240 nan 0.000 0.477 140 G N -0.064 108.594 108.800 -0.237 0.000 2.338 140 G HA2 0.411 4.371 3.960 0.001 0.000 0.295 140 G HA3 0.411 4.371 3.960 0.001 0.000 0.295 140 G C -1.269 173.475 174.900 -0.260 0.000 1.461 140 G CA -0.851 44.135 45.100 -0.190 0.000 0.817 140 G HN 0.667 nan 8.290 nan 0.000 0.556 141 W N 1.294 122.594 121.300 -0.001 0.000 3.067 141 W HA 0.375 5.035 4.660 0.001 0.000 0.417 141 W C 1.063 177.573 176.519 -0.014 0.000 1.029 141 W CA -0.086 57.250 57.345 -0.015 0.000 1.992 141 W CB 0.907 30.350 29.460 -0.028 0.000 1.122 141 W HN 0.812 nan 8.180 nan 0.000 0.681 142 G N 0.992 109.884 108.800 0.153 0.000 2.611 142 G HA2 0.020 3.980 3.960 0.001 0.000 0.273 142 G HA3 0.020 3.980 3.960 0.001 0.000 0.273 142 G C 0.104 175.053 174.900 0.082 0.000 1.305 142 G CA -0.680 44.483 45.100 0.105 0.000 1.010 142 G HN 0.095 nan 8.290 nan 0.000 0.509 143 N N -0.472 118.268 118.700 0.065 0.000 2.357 143 N HA -0.027 4.713 4.740 0.001 0.000 0.257 143 N C 1.264 176.802 175.510 0.047 0.000 1.250 143 N CA -0.269 52.813 53.050 0.053 0.000 0.862 143 N CB 0.981 39.496 38.487 0.047 0.000 1.066 143 N HN 0.291 nan 8.380 nan 0.000 0.468 144 L N 0.925 122.173 121.223 0.042 0.000 2.395 144 L HA 0.002 4.343 4.340 0.001 0.000 0.218 144 L C 0.350 177.240 176.870 0.032 0.000 1.130 144 L CA 0.638 55.499 54.840 0.035 0.000 0.826 144 L CB -0.133 41.945 42.059 0.032 0.000 0.941 144 L HN 0.299 nan 8.230 nan 0.000 0.451 145 K N -1.059 119.360 120.400 0.033 0.000 2.556 145 K HA 0.183 4.503 4.320 0.001 0.000 0.274 145 K C -0.978 175.640 176.600 0.030 0.000 0.966 145 K CA -0.969 55.336 56.287 0.030 0.000 0.865 145 K CB 2.077 34.592 32.500 0.025 0.000 1.444 145 K HN 0.045 nan 8.250 nan 0.000 0.433 146 E N 3.011 123.228 120.200 0.028 0.000 2.491 146 E HA -0.072 4.279 4.350 0.001 0.000 0.250 146 E C 0.581 177.197 176.600 0.026 0.000 1.061 146 E CA -0.092 56.325 56.400 0.028 0.000 0.942 146 E CB 0.168 29.883 29.700 0.025 0.000 0.957 146 E HN 0.575 nan 8.360 nan 0.000 0.480 152 P HA -0.040 nan 4.420 nan 0.000 0.267 152 P C 0.257 177.643 177.300 0.143 0.000 1.200 152 P CA 0.290 63.454 63.100 0.106 0.000 0.772 152 P CB 0.866 32.621 31.700 0.091 0.000 0.855 153 S N 1.219 116.974 115.700 0.091 0.000 2.436 153 S HA 0.071 4.542 4.470 0.001 0.000 0.228 153 S C 1.089 175.747 174.600 0.097 0.000 1.014 153 S CA 0.549 58.795 58.200 0.078 0.000 0.950 153 S CB -0.677 62.547 63.200 0.040 0.000 0.784 153 S HN 0.547 nan 8.310 nan 0.000 0.504 154 V N -1.297 118.655 119.914 0.063 0.000 2.962 154 V HA 0.715 4.835 4.120 0.001 0.000 0.313 154 V C -0.322 175.706 176.094 -0.109 0.000 1.099 154 V CA -1.662 60.605 62.300 -0.056 0.000 0.971 154 V CB 1.293 32.904 31.823 -0.355 0.000 1.028 154 V HN 0.239 nan 8.190 nan 0.000 0.430 155 L N 3.108 124.149 121.223 -0.304 0.000 2.615 155 L HA 0.221 4.561 4.340 0.001 0.000 0.284 155 L C 0.250 176.837 176.870 -0.471 0.000 1.237 155 L CA 1.275 55.571 54.840 -0.906 0.000 0.905 155 L CB -0.116 41.424 42.059 -0.866 0.000 1.149 155 L HN 0.860 nan 8.230 nan 0.000 0.499 156 Q N 3.860 123.394 119.800 -0.443 0.000 2.226 156 Q HA 0.615 4.955 4.340 0.001 0.000 0.256 156 Q C -1.062 174.824 176.000 -0.191 0.000 0.962 156 Q CA -0.534 55.137 55.803 -0.219 0.000 0.887 156 Q CB 2.321 30.979 28.738 -0.133 0.000 1.282 156 Q HN 0.591 nan 8.270 nan 0.000 0.449 157 V N 1.213 121.060 119.914 -0.111 0.000 2.888 157 V HA 0.752 4.872 4.120 0.001 0.000 0.309 157 V C -1.594 174.481 176.094 -0.032 0.000 1.114 157 V CA -0.656 61.594 62.300 -0.084 0.000 0.940 157 V CB 2.368 34.134 31.823 -0.095 0.000 1.021 157 V HN 0.527 nan 8.190 nan 0.000 0.426 158 V N 6.034 125.941 119.914 -0.013 0.000 2.891 158 V HA 0.645 4.766 4.120 0.001 0.000 0.304 158 V C -1.272 174.829 176.094 0.012 0.000 1.171 158 V CA -0.680 61.636 62.300 0.026 0.000 0.943 158 V CB 2.647 34.506 31.823 0.060 0.000 1.037 158 V HN 0.989 nan 8.190 nan 0.000 0.427 159 N N 5.982 124.704 118.700 0.036 0.000 2.421 159 N HA 0.726 5.467 4.740 0.001 0.000 0.285 159 N C -1.155 174.361 175.510 0.011 0.000 1.027 159 N CA -0.178 52.872 53.050 -0.000 0.000 0.918 159 N CB 1.928 40.435 38.487 0.034 0.000 1.152 159 N HN 0.587 nan 8.380 nan 0.000 0.485 160 L N 2.352 123.529 121.223 -0.077 0.000 2.422 160 L HA 0.552 4.892 4.340 0.001 0.000 0.264 160 L C -2.447 174.350 176.870 -0.122 0.000 0.984 160 L CA -1.892 52.852 54.840 -0.160 0.000 0.819 160 L CB 3.251 45.304 42.059 -0.011 0.000 1.330 160 L HN 0.267 nan 8.230 nan 0.000 0.410 161 P HA 0.276 nan 4.420 nan 0.000 0.284 161 P C -0.510 176.764 177.300 -0.044 0.000 1.253 161 P CA -0.298 62.730 63.100 -0.120 0.000 0.800 161 P CB 1.308 32.894 31.700 -0.190 0.000 0.961 162 I N 2.217 122.788 120.570 0.001 0.000 2.692 162 I HA 0.074 4.245 4.170 0.001 0.000 0.284 162 I C 0.620 176.656 176.117 -0.135 0.000 1.159 162 I CA -0.087 61.160 61.300 -0.088 0.000 1.423 162 I CB 0.619 38.506 38.000 -0.187 0.000 1.380 162 I HN 0.070 nan 8.210 nan 0.000 0.580 163 V N 5.178 124.978 119.914 -0.191 0.000 2.667 163 V HA 0.200 4.320 4.120 0.001 0.000 0.308 163 V C -0.204 175.756 176.094 -0.223 0.000 1.048 163 V CA -0.910 61.234 62.300 -0.260 0.000 0.928 163 V CB 1.809 33.330 31.823 -0.504 0.000 1.004 163 V HN 0.638 nan 8.190 nan 0.000 0.444 164 E N 1.995 122.082 120.200 -0.188 0.000 2.502 164 E HA 0.019 4.369 4.350 0.001 0.000 0.261 164 E C 1.058 177.587 176.600 -0.118 0.000 0.974 164 E CA 0.273 56.594 56.400 -0.132 0.000 0.936 164 E CB 0.242 29.883 29.700 -0.099 0.000 0.926 164 E HN 0.507 nan 8.360 nan 0.000 0.459 165 R N 3.925 124.385 120.500 -0.066 0.000 2.091 165 R HA -0.128 4.212 4.340 0.001 0.000 0.238 165 R C -0.847 175.453 176.300 0.000 0.000 1.136 165 R CA 1.458 57.548 56.100 -0.016 0.000 0.959 165 R CB -0.816 29.494 30.300 0.017 0.000 0.856 165 R HN 0.455 nan 8.270 nan 0.000 0.437 166 P HA -0.122 nan 4.420 nan 0.000 0.216 166 P C 1.151 178.457 177.300 0.010 0.000 1.150 166 P CA 1.040 64.145 63.100 0.009 0.000 0.837 166 P CB 0.100 31.800 31.700 0.000 0.000 0.786 167 V N -0.887 119.004 119.914 -0.038 0.000 2.379 167 V HA -0.241 3.880 4.120 0.001 0.000 0.245 167 V C 2.490 178.553 176.094 -0.051 0.000 1.044 167 V CA 1.808 64.073 62.300 -0.058 0.000 1.036 167 V CB -1.414 30.313 31.823 -0.160 0.000 0.664 167 V HN 0.202 nan 8.190 nan 0.000 0.453 168 c N -0.157 118.383 118.600 -0.101 0.000 2.432 168 c HA -0.169 4.402 4.570 0.001 0.000 0.277 168 c C 2.787 177.033 174.090 0.259 0.000 1.249 168 c CA 1.436 57.766 56.329 0.002 0.000 1.725 168 c CB -0.889 41.577 42.510 -0.074 0.000 2.028 168 c HN 0.599 nan 8.230 nan 0.000 0.477 169 K N 0.825 121.335 120.400 0.183 0.000 2.057 169 K HA -0.207 4.113 4.320 0.001 0.000 0.207 169 K C 1.426 178.124 176.600 0.163 0.000 1.049 169 K CA 2.102 58.500 56.287 0.186 0.000 0.931 169 K CB -0.325 32.247 32.500 0.119 0.000 0.714 169 K HN 0.390 nan 8.250 nan 0.000 0.440 170 D N -0.344 120.137 120.400 0.134 0.000 2.363 170 D HA -0.041 4.599 4.640 0.001 0.000 0.220 170 D C 1.440 177.835 176.300 0.158 0.000 0.994 170 D CA 0.710 54.782 54.000 0.121 0.000 0.890 170 D CB 0.224 41.078 40.800 0.091 0.000 0.906 170 D HN 0.291 nan 8.370 nan 0.000 0.530 171 S N -2.129 113.709 115.700 0.229 0.000 2.558 171 S HA 0.071 4.542 4.470 0.001 0.000 0.217 171 S C 0.813 175.559 174.600 0.244 0.000 0.975 171 S CA -0.116 58.251 58.200 0.277 0.000 0.912 171 S CB 0.346 63.825 63.200 0.466 0.000 0.776 171 S HN 0.096 nan 8.310 nan 0.000 0.526 172 T N -0.038 114.650 114.554 0.224 0.000 2.889 172 T HA 0.475 4.825 4.350 0.001 0.000 0.315 172 T C -0.233 174.533 174.700 0.110 0.000 1.291 172 T CA -0.793 61.414 62.100 0.180 0.000 1.028 172 T CB 1.669 70.683 68.868 0.243 0.000 1.235 172 T HN 0.112 nan 8.240 nan 0.000 0.491 173 R N 1.760 122.296 120.500 0.060 0.000 2.317 173 R HA 0.370 4.710 4.340 0.001 0.000 0.208 173 R C 0.469 176.753 176.300 -0.027 0.000 0.914 173 R CA 0.030 56.141 56.100 0.018 0.000 1.060 173 R CB 0.083 30.386 30.300 0.005 0.000 1.015 173 R HN 0.546 nan 8.270 nan 0.000 0.498 174 I N 1.676 122.214 120.570 -0.053 0.000 2.529 174 I HA 0.023 4.194 4.170 0.001 0.000 0.284 174 I C 0.742 176.788 176.117 -0.119 0.000 1.082 174 I CA -0.216 60.980 61.300 -0.174 0.000 1.406 174 I CB 0.668 38.424 38.000 -0.407 0.000 1.405 174 I HN -0.041 nan 8.210 nan 0.000 0.548 175 R N 7.316 127.732 120.500 -0.139 0.000 2.399 175 R HA 0.224 4.565 4.340 0.001 0.000 0.324 175 R C -0.298 175.974 176.300 -0.046 0.000 1.030 175 R CA -0.217 55.838 56.100 -0.075 0.000 0.984 175 R CB 0.128 30.375 30.300 -0.088 0.000 0.961 175 R HN 0.598 nan 8.270 nan 0.000 0.433 176 I N 1.203 121.803 120.570 0.051 0.000 2.677 176 I HA 0.539 4.709 4.170 0.001 0.000 0.305 176 I C -0.050 176.137 176.117 0.118 0.000 0.988 176 I CA -0.592 60.795 61.300 0.146 0.000 1.260 176 I CB 1.984 40.154 38.000 0.283 0.000 1.410 176 I HN 0.603 nan 8.210 nan 0.000 0.523 177 T N -0.583 114.059 114.554 0.148 0.000 2.864 177 T HA 0.353 4.704 4.350 0.001 0.000 0.289 177 T C 0.279 175.054 174.700 0.126 0.000 1.082 177 T CA -0.640 61.518 62.100 0.098 0.000 1.009 177 T CB 1.609 70.509 68.868 0.052 0.000 1.234 177 T HN 0.618 nan 8.240 nan 0.000 0.526 178 D N 0.525 120.968 120.400 0.072 0.000 2.371 178 D HA -0.002 4.638 4.640 0.001 0.000 0.221 178 D C 0.928 177.256 176.300 0.046 0.000 0.986 178 D CA 0.452 54.486 54.000 0.057 0.000 0.899 178 D CB -0.091 40.704 40.800 -0.007 0.000 0.902 178 D HN 0.445 nan 8.370 nan 0.000 0.530 179 N N 0.017 118.763 118.700 0.076 0.000 2.370 179 N HA 0.082 4.822 4.740 0.001 0.000 0.198 179 N C 0.331 175.986 175.510 0.242 0.000 1.156 179 N CA 0.263 53.374 53.050 0.101 0.000 0.839 179 N CB 0.566 39.071 38.487 0.029 0.000 0.989 179 N HN 0.294 nan 8.380 nan 0.000 0.468 180 M N -0.103 119.674 119.600 0.296 0.000 2.691 180 M HA 0.514 4.995 4.480 0.001 0.000 0.293 180 M C -1.281 175.245 176.300 0.377 0.000 1.259 180 M CA -1.086 54.401 55.300 0.311 0.000 0.827 180 M CB 2.572 35.404 32.600 0.387 0.000 1.753 180 M HN -0.062 nan 8.290 nan 0.000 0.465 181 F N -0.237 119.783 119.950 0.117 0.000 2.654 181 F HA 0.803 5.331 4.527 0.000 0.000 0.308 181 F C -1.190 174.444 175.800 -0.276 0.000 1.108 181 F CA -1.572 56.380 58.000 -0.080 0.000 0.957 181 F CB 0.627 39.519 39.000 -0.180 0.000 1.309 181 F HN 0.879 nan 8.300 nan 0.000 0.446 182 c N 2.197 120.635 118.600 -0.272 0.000 2.562 182 c HA 1.035 5.605 4.570 0.001 0.000 0.332 182 c C -0.394 173.571 174.090 -0.208 0.000 1.201 182 c CA 0.079 56.041 56.329 -0.612 0.000 1.803 182 c CB 0.691 42.393 42.510 -1.347 0.000 2.328 182 c HN 1.642 nan 8.230 nan 0.000 0.500 183 A N 1.645 124.418 122.820 -0.080 0.000 2.455 183 A HA 0.718 5.038 4.320 0.001 0.000 0.300 183 A C -1.465 176.210 177.584 0.152 0.000 1.040 183 A CA -0.445 51.605 52.037 0.023 0.000 0.697 183 A CB 0.613 19.637 19.000 0.040 0.000 1.265 183 A HN 0.889 nan 8.150 nan 0.000 0.407 184 Y N 1.198 121.620 120.300 0.204 0.000 2.336 184 Y HA 0.230 4.780 4.550 0.001 0.000 0.331 184 Y C 1.523 177.563 175.900 0.234 0.000 1.211 184 Y CA 0.366 58.570 58.100 0.173 0.000 1.346 184 Y CB 1.056 39.575 38.460 0.098 0.000 1.271 184 Y HN 0.744 nan 8.280 nan 0.000 0.538 185 K N 1.517 122.152 120.400 0.390 0.000 2.459 185 K HA 0.016 4.336 4.320 0.001 0.000 0.193 185 K C 0.026 176.744 176.600 0.196 0.000 1.030 185 K CA 0.124 56.605 56.287 0.323 0.000 1.026 185 K CB 0.010 32.658 32.500 0.247 0.000 0.809 185 K HN 0.617 nan 8.250 nan 0.000 0.504 186 K N 1.032 121.221 120.400 -0.352 0.000 2.355 186 K HA -0.268 4.052 4.320 0.001 0.000 0.431 186 K C -0.155 176.229 176.600 -0.360 0.000 1.858 186 K CA 1.141 57.108 56.287 -0.533 0.000 1.425 186 K CB -0.140 31.687 32.500 -1.121 0.000 1.203 186 K HN 0.209 nan 8.250 nan 0.000 0.676 187 R N -0.472 119.940 120.500 -0.146 0.000 3.018 187 R HA 0.784 5.124 4.340 0.001 0.000 0.243 187 R C -0.286 176.145 176.300 0.218 0.000 1.315 187 R CA -0.717 55.435 56.100 0.086 0.000 1.039 187 R CB 2.112 32.435 30.300 0.037 0.000 1.315 187 R HN 0.865 nan 8.270 nan 0.000 0.492 188 G N 0.714 109.626 108.800 0.186 0.000 2.326 188 G HA2 0.266 4.226 3.960 0.001 0.000 0.478 188 G HA3 0.266 4.226 3.960 0.001 0.000 0.478 188 G C -2.028 172.964 174.900 0.153 0.000 1.551 188 G CA -0.616 44.587 45.100 0.172 0.000 0.946 188 G HN 0.589 nan 8.290 nan 0.000 0.671 189 D N -0.668 119.806 120.400 0.122 0.000 2.755 189 D HA 0.751 5.391 4.640 0.001 0.000 0.277 189 D C 0.272 176.640 176.300 0.113 0.000 1.261 189 D CA 0.683 54.756 54.000 0.123 0.000 0.759 189 D CB 1.442 42.292 40.800 0.083 0.000 1.279 189 D HN 1.235 nan 8.370 nan 0.000 0.420 190 A N -0.015 122.877 122.820 0.120 0.000 2.240 190 A HA 0.820 5.140 4.320 0.001 0.000 0.292 190 A C -0.122 177.495 177.584 0.055 0.000 1.121 190 A CA -0.123 51.970 52.037 0.093 0.000 0.851 190 A CB 0.827 19.877 19.000 0.084 0.000 1.167 190 A HN 0.740 nan 8.150 nan 0.000 0.503 191 c N -1.796 116.835 118.600 0.052 0.000 3.314 191 c HA 0.567 5.137 4.570 0.001 0.000 0.344 191 c C -0.898 173.229 174.090 0.061 0.000 1.461 191 c CA -0.572 55.787 56.329 0.050 0.000 1.249 191 c CB 0.590 43.129 42.510 0.050 0.000 1.632 191 c HN 1.002 nan 8.230 nan 0.000 0.452 192 E N 0.495 120.732 120.200 0.062 0.000 2.481 192 E HA 0.394 4.744 4.350 0.001 0.000 0.263 192 E C 1.037 177.682 176.600 0.074 0.000 0.992 192 E CA 2.170 58.614 56.400 0.073 0.000 0.938 192 E CB 0.105 29.842 29.700 0.061 0.000 0.933 192 E HN 1.413 nan 8.360 nan 0.000 0.453 193 G N 3.020 111.871 108.800 0.085 0.000 2.234 193 G HA2 -0.281 3.679 3.960 0.001 0.000 0.235 193 G HA3 -0.281 3.679 3.960 0.001 0.000 0.235 193 G C 0.770 175.720 174.900 0.084 0.000 0.997 193 G CA 0.250 45.393 45.100 0.072 0.000 0.623 193 G HN 0.570 nan 8.290 nan 0.000 0.514 194 D N 1.024 121.478 120.400 0.089 0.000 2.333 194 D HA 0.196 4.837 4.640 0.001 0.000 0.208 194 D C 1.390 177.747 176.300 0.095 0.000 0.984 194 D CA 0.706 54.762 54.000 0.092 0.000 0.873 194 D CB 0.112 40.961 40.800 0.082 0.000 0.935 194 D HN 0.372 nan 8.370 nan 0.000 0.521 195 S N -0.533 115.227 115.700 0.100 0.000 2.558 195 S HA 0.274 4.745 4.470 0.001 0.000 0.291 195 S C 1.581 176.199 174.600 0.029 0.000 1.306 195 S CA 0.859 59.111 58.200 0.086 0.000 1.056 195 S CB 0.953 64.221 63.200 0.114 0.000 0.836 195 S HN 0.476 nan 8.310 nan 0.000 0.504 196 G N 1.976 110.796 108.800 0.035 0.000 2.253 196 G HA2 -0.202 3.758 3.960 0.001 0.000 0.251 196 G HA3 -0.202 3.758 3.960 0.001 0.000 0.251 196 G C 0.452 175.426 174.900 0.124 0.000 0.998 196 G CA -0.014 45.119 45.100 0.055 0.000 0.621 196 G HN 1.165 nan 8.290 nan 0.000 0.524 197 G N 1.354 110.237 108.800 0.139 0.000 2.594 197 G HA2 0.521 4.481 3.960 0.001 0.000 0.243 197 G HA3 0.521 4.481 3.960 0.001 0.000 0.243 197 G C -1.797 173.233 174.900 0.217 0.000 1.229 197 G CA 0.071 45.273 45.100 0.170 0.000 0.843 197 G HN 0.426 nan 8.290 nan 0.000 0.578 198 P HA 0.314 nan 4.420 nan 0.000 0.286 198 P C -1.393 176.082 177.300 0.291 0.000 1.261 198 P CA -0.631 62.621 63.100 0.255 0.000 0.821 198 P CB 1.607 33.433 31.700 0.210 0.000 1.013 199 F N 4.459 124.507 119.950 0.164 0.000 2.347 199 F HA 0.384 4.912 4.527 0.000 0.000 0.366 199 F C -0.526 175.346 175.800 0.119 0.000 1.107 199 F CA -0.648 57.408 58.000 0.093 0.000 1.058 199 F CB 0.649 39.618 39.000 -0.053 0.000 1.236 199 F HN 0.156 nan 8.300 nan 0.000 0.456 200 V N 4.314 124.218 119.914 -0.016 0.000 2.881 200 V HA 0.724 4.844 4.120 0.001 0.000 0.316 200 V C -0.643 175.531 176.094 0.132 0.000 1.070 200 V CA -0.940 61.446 62.300 0.144 0.000 0.976 200 V CB 2.076 34.040 31.823 0.235 0.000 1.038 200 V HN 0.810 nan 8.190 nan 0.000 0.446 201 M N 2.362 122.104 119.600 0.236 0.000 2.433 201 M HA 0.510 4.991 4.480 0.001 0.000 0.290 201 M C -0.964 175.286 176.300 -0.083 0.000 1.173 201 M CA -0.525 54.824 55.300 0.082 0.000 0.905 201 M CB 2.774 35.408 32.600 0.058 0.000 1.692 201 M HN 0.795 nan 8.290 nan 0.000 0.462 202 K N 1.446 121.531 120.400 -0.524 0.000 2.253 202 K HA 0.372 4.693 4.320 0.001 0.000 0.277 202 K C 0.269 176.631 176.600 -0.396 0.000 1.053 202 K CA -0.113 55.650 56.287 -0.873 0.000 0.892 202 K CB 1.508 33.052 32.500 -1.593 0.000 1.102 202 K HN 0.766 nan 8.250 nan 0.000 0.469 203 S N 3.851 119.441 115.700 -0.183 0.000 2.159 203 S HA -0.186 4.284 4.470 0.001 0.000 0.163 203 S C 0.854 175.368 174.600 -0.142 0.000 1.394 203 S CA 1.367 59.504 58.200 -0.106 0.000 2.434 203 S CB -0.423 62.794 63.200 0.028 0.000 0.341 203 S HN 1.033 nan 8.310 nan 0.000 0.348 204 N N 0.720 119.415 118.700 -0.009 0.000 2.300 204 N HA -0.395 4.345 4.740 0.001 0.000 0.235 204 N C 0.283 175.793 175.510 0.000 0.000 1.305 204 N CA 1.254 54.312 53.050 0.013 0.000 0.781 204 N CB -1.460 37.060 38.487 0.055 0.000 1.217 204 N HN 0.694 nan 8.380 nan 0.000 0.603 205 N N -1.157 117.518 118.700 -0.042 0.000 2.828 205 N HA -0.188 4.552 4.740 0.001 0.000 0.248 205 N C -0.890 174.557 175.510 -0.105 0.000 1.044 205 N CA 1.484 54.483 53.050 -0.085 0.000 0.851 205 N CB -0.607 37.855 38.487 -0.042 0.000 1.136 205 N HN 0.600 nan 8.380 nan 0.000 0.572 206 R N -0.928 119.530 120.500 -0.070 0.000 2.536 206 R HA 0.418 4.758 4.340 0.001 0.000 0.279 206 R C -0.537 175.634 176.300 -0.216 0.000 1.001 206 R CA -0.541 55.496 56.100 -0.106 0.000 1.027 206 R CB 0.610 30.810 30.300 -0.166 0.000 1.096 206 R HN 0.107 nan 8.270 nan 0.000 0.502 207 W N 1.632 122.813 121.300 -0.198 0.000 2.351 207 W HA 0.280 4.940 4.660 0.000 0.000 0.311 207 W C -0.521 175.689 176.519 -0.516 0.000 1.168 207 W CA 0.052 57.261 57.345 -0.228 0.000 1.200 207 W CB 0.546 29.883 29.460 -0.205 0.000 1.221 207 W HN 0.396 nan 8.180 nan 0.000 0.519 208 Y N 1.346 121.644 120.300 -0.004 0.000 2.409 208 Y HA 0.216 4.767 4.550 0.001 0.000 0.343 208 Y C 0.157 176.045 175.900 -0.021 0.000 0.973 208 Y CA -1.313 56.755 58.100 -0.053 0.000 1.064 208 Y CB 1.844 40.281 38.460 -0.038 0.000 1.207 208 Y HN 0.307 nan 8.280 nan 0.000 0.452 209 Q N 3.532 123.382 119.800 0.083 0.000 2.361 209 Q HA 0.204 4.544 4.340 0.001 0.000 0.250 209 Q C -0.037 176.096 176.000 0.221 0.000 1.023 209 Q CA -0.389 55.486 55.803 0.120 0.000 0.915 209 Q CB 0.628 29.396 28.738 0.049 0.000 1.238 209 Q HN 0.762 nan 8.270 nan 0.000 0.451 210 M N 2.009 121.781 119.600 0.287 0.000 2.501 210 M HA 0.287 4.768 4.480 0.001 0.000 0.261 210 M C 0.696 177.204 176.300 0.345 0.000 1.129 210 M CA 0.506 55.949 55.300 0.238 0.000 1.126 210 M CB 0.211 32.885 32.600 0.122 0.000 1.359 210 M HN 0.576 nan 8.290 nan 0.000 0.471 211 G N 0.212 109.279 108.800 0.446 0.000 2.708 211 G HA2 0.739 4.700 3.960 0.001 0.000 0.289 211 G HA3 0.739 4.700 3.960 0.001 0.000 0.289 211 G C -1.506 173.597 174.900 0.338 0.000 1.416 211 G CA -0.595 44.731 45.100 0.376 0.000 0.829 211 G HN 0.126 nan 8.290 nan 0.000 0.480 212 I N 0.681 121.414 120.570 0.272 0.000 2.466 212 I HA 0.249 4.419 4.170 0.001 0.000 0.289 212 I C 0.004 176.247 176.117 0.211 0.000 1.026 212 I CA -1.026 60.424 61.300 0.250 0.000 1.078 212 I CB 2.304 40.411 38.000 0.178 0.000 1.249 212 I HN 0.146 nan 8.210 nan 0.000 0.429 213 V N 5.042 125.084 119.914 0.213 0.000 2.539 213 V HA -0.073 4.048 4.120 0.001 0.000 0.300 213 V C 0.957 177.039 176.094 -0.020 0.000 1.019 213 V CA 0.914 63.181 62.300 -0.056 0.000 1.160 213 V CB 0.834 32.679 31.823 0.037 0.000 0.901 213 V HN 0.986 nan 8.190 nan 0.000 0.481 214 S N 5.141 120.771 115.700 -0.117 0.000 2.979 214 S HA 0.313 4.783 4.470 0.001 0.000 0.243 214 S C 0.016 174.796 174.600 0.299 0.000 1.036 214 S CA 0.053 58.365 58.200 0.187 0.000 0.846 214 S CB 0.488 63.833 63.200 0.241 0.000 0.806 214 S HN 0.882 nan 8.310 nan 0.000 0.568 215 W N -0.364 120.897 121.300 -0.065 0.000 2.923 215 W HA 0.639 5.299 4.660 0.000 0.000 0.373 215 W C -0.368 176.145 176.519 -0.010 0.000 1.205 215 W CA -0.485 56.820 57.345 -0.068 0.000 1.180 215 W CB 0.260 29.652 29.460 -0.114 0.000 1.477 215 W HN 0.448 nan 8.180 nan 0.000 0.581 216 G N 0.052 109.052 108.800 0.334 0.000 2.489 216 G HA2 0.523 4.483 3.960 0.001 0.000 0.305 216 G HA3 0.523 4.483 3.960 0.001 0.000 0.305 216 G C -1.998 173.073 174.900 0.284 0.000 1.311 216 G CA -0.780 44.444 45.100 0.206 0.000 0.813 216 G HN 0.536 nan 8.290 nan 0.000 0.480 220 c N 0.588 119.206 118.600 0.030 0.000 3.370 220 c HA 0.794 5.364 4.570 0.001 0.000 0.190 220 c C 0.174 174.277 174.090 0.022 0.000 1.647 220 c CA -0.551 55.796 56.329 0.030 0.000 1.277 220 c CB -1.347 41.184 42.510 0.036 0.000 2.037 220 c HN 0.637 nan 8.230 nan 0.000 0.537 221 R N 0.286 120.769 120.500 -0.029 0.000 3.329 221 R HA 0.149 4.489 4.340 0.001 0.000 0.251 221 R C -2.120 174.133 176.300 -0.078 0.000 1.023 221 R CA -0.723 55.355 56.100 -0.037 0.000 1.009 221 R CB 0.656 30.941 30.300 -0.026 0.000 1.250 221 R HN 0.188 nan 8.270 nan 0.000 0.518 222 D N 0.759 121.127 120.400 -0.053 0.000 2.458 222 D HA 0.225 4.865 4.640 0.001 0.000 0.243 222 D C 1.375 177.615 176.300 -0.099 0.000 1.146 222 D CA 2.057 56.019 54.000 -0.063 0.000 0.877 222 D CB 0.939 41.727 40.800 -0.020 0.000 1.176 222 D HN 0.771 nan 8.370 nan 0.000 0.461 223 G N 1.502 110.201 108.800 -0.168 0.000 2.159 223 G HA2 -0.250 3.711 3.960 0.001 0.000 0.256 223 G HA3 -0.250 3.711 3.960 0.001 0.000 0.256 223 G C 0.387 175.098 174.900 -0.314 0.000 0.977 223 G CA 0.161 45.168 45.100 -0.155 0.000 0.652 223 G HN 0.407 nan 8.290 nan 0.000 0.531 224 K N -0.578 119.518 120.400 -0.506 0.000 2.267 224 K HA 0.766 5.086 4.320 0.001 0.000 0.246 224 K C -0.880 175.247 176.600 -0.787 0.000 0.954 224 K CA -0.645 55.401 56.287 -0.402 0.000 0.824 224 K CB 1.621 34.042 32.500 -0.132 0.000 1.167 224 K HN 0.208 nan 8.250 nan 0.000 0.431 225 Y N -1.491 118.836 120.300 0.045 0.000 2.524 225 Y HA 0.414 4.964 4.550 0.001 0.000 0.347 225 Y C 0.778 176.600 175.900 -0.129 0.000 1.005 225 Y CA -1.190 56.868 58.100 -0.070 0.000 1.025 225 Y CB 1.942 40.279 38.460 -0.205 0.000 1.275 225 Y HN 0.675 nan 8.280 nan 0.000 0.460 226 G N 1.287 110.087 108.800 0.001 0.000 2.432 226 G HA2 0.446 4.406 3.960 0.001 0.000 0.257 226 G HA3 0.446 4.406 3.960 0.001 0.000 0.257 226 G C -1.410 173.219 174.900 -0.451 0.000 1.238 226 G CA -0.102 44.906 45.100 -0.153 0.000 0.838 226 G HN 0.335 nan 8.290 nan 0.000 0.547 227 F N 0.309 119.745 119.950 -0.857 0.000 2.450 227 F HA 0.582 5.109 4.527 0.000 0.000 0.332 227 F C -0.428 174.736 175.800 -1.060 0.000 1.093 227 F CA -0.406 57.016 58.000 -0.965 0.000 1.003 227 F CB 2.085 40.066 39.000 -1.699 0.000 1.151 227 F HN 0.330 nan 8.300 nan 0.000 0.474 228 Y N -0.219 119.695 120.300 -0.643 0.000 2.499 228 Y HA 0.413 4.963 4.550 0.000 0.000 0.347 228 Y C 0.135 175.755 175.900 -0.467 0.000 0.987 228 Y CA -1.480 56.226 58.100 -0.656 0.000 1.044 228 Y CB 1.540 39.263 38.460 -1.229 0.000 1.245 228 Y HN 0.389 nan 8.280 nan 0.000 0.461 229 T N 2.478 117.018 114.554 -0.023 0.000 2.870 229 T HA -0.032 4.319 4.350 0.001 0.000 0.300 229 T C -0.177 174.635 174.700 0.186 0.000 0.989 229 T CA -0.071 62.096 62.100 0.112 0.000 1.139 229 T CB -0.154 68.799 68.868 0.143 0.000 0.920 229 T HN 0.464 nan 8.240 nan 0.000 0.537 230 H N 4.614 123.803 119.070 0.198 0.000 3.205 230 H HA 0.154 4.710 4.556 0.001 0.000 0.262 230 H C 1.080 176.561 175.328 0.255 0.000 1.333 230 H CA -0.493 55.754 56.048 0.331 0.000 1.499 230 H CB -0.164 29.771 29.762 0.288 0.000 1.609 230 H HN 0.393 nan 8.280 nan 0.000 0.498 231 V N 5.816 125.972 119.914 0.403 0.000 2.252 231 V HA -0.316 3.804 4.120 0.001 0.000 0.249 231 V C 2.238 178.557 176.094 0.374 0.000 1.056 231 V CA 2.047 64.554 62.300 0.345 0.000 1.022 231 V CB -0.910 31.088 31.823 0.292 0.000 0.641 231 V HN 0.595 nan 8.190 nan 0.000 0.445 232 F N 1.232 121.378 119.950 0.325 0.000 2.126 232 F HA -0.164 4.364 4.527 0.001 0.000 0.299 232 F C 2.590 178.517 175.800 0.211 0.000 1.096 232 F CA 1.641 59.791 58.000 0.251 0.000 1.255 232 F CB -0.386 38.749 39.000 0.225 0.000 0.997 232 F HN -0.044 nan 8.300 nan 0.000 0.479 233 R N 0.378 120.913 120.500 0.059 0.000 2.159 233 R HA -0.082 4.259 4.340 0.001 0.000 0.237 233 R C 1.744 177.961 176.300 -0.138 0.000 1.131 233 R CA 1.282 57.233 56.100 -0.250 0.000 0.982 233 R CB -0.758 29.331 30.300 -0.352 0.000 0.868 233 R HN 0.387 nan 8.270 nan 0.000 0.453 234 L N 0.001 121.241 121.223 0.027 0.000 2.769 234 L HA 0.182 4.522 4.340 0.001 0.000 0.240 234 L C 1.950 178.933 176.870 0.189 0.000 1.163 234 L CA -0.105 54.818 54.840 0.140 0.000 0.962 234 L CB 0.135 42.316 42.059 0.204 0.000 1.258 234 L HN -0.035 nan 8.230 nan 0.000 0.513 235 K N 0.601 121.023 120.400 0.036 0.000 2.209 235 K HA -0.154 4.167 4.320 0.001 0.000 0.204 235 K C 2.174 178.785 176.600 0.019 0.000 1.048 235 K CA 0.956 57.269 56.287 0.043 0.000 0.940 235 K CB 0.238 32.742 32.500 0.007 0.000 0.729 235 K HN 0.033 nan 8.250 nan 0.000 0.451 236 K N -0.338 120.062 120.400 -0.000 0.000 2.057 236 K HA -0.175 4.145 4.320 0.001 0.000 0.207 236 K C 1.376 178.004 176.600 0.047 0.000 1.049 236 K CA 1.591 57.881 56.287 0.006 0.000 0.931 236 K CB -0.732 31.771 32.500 0.005 0.000 0.714 236 K HN 0.579 nan 8.250 nan 0.000 0.440 237 W N 1.133 122.415 121.300 -0.028 0.000 2.379 237 W HA -0.030 4.631 4.660 0.001 0.000 0.307 237 W C 1.654 178.131 176.519 -0.070 0.000 1.200 237 W CA 1.188 58.507 57.345 -0.043 0.000 1.297 237 W CB -0.351 29.107 29.460 -0.003 0.000 1.140 237 W HN 0.106 nan 8.180 nan 0.000 0.507 238 I N 0.555 121.066 120.570 -0.098 0.000 2.163 238 I HA -0.372 3.798 4.170 0.001 0.000 0.243 238 I C 2.513 178.348 176.117 -0.470 0.000 1.085 238 I CA 1.972 63.047 61.300 -0.374 0.000 1.347 238 I CB -0.857 37.110 38.000 -0.054 0.000 1.044 238 I HN 0.076 nan 8.210 nan 0.000 0.408 239 Q N 1.339 120.972 119.800 -0.278 0.000 2.084 239 Q HA -0.235 4.106 4.340 0.001 0.000 0.202 239 Q C 2.122 177.934 176.000 -0.315 0.000 0.978 239 Q CA 1.755 57.400 55.803 -0.262 0.000 0.844 239 Q CB -0.236 28.418 28.738 -0.141 0.000 0.898 239 Q HN 0.321 nan 8.270 nan 0.000 0.426 240 K N -0.868 119.349 120.400 -0.306 0.000 2.063 240 K HA -0.138 4.182 4.320 0.001 0.000 0.208 240 K C 1.763 178.150 176.600 -0.354 0.000 1.048 240 K CA 1.579 57.700 56.287 -0.277 0.000 0.928 240 K CB -0.060 32.312 32.500 -0.213 0.000 0.713 240 K HN 0.156 nan 8.250 nan 0.000 0.442 241 V N 1.599 121.162 119.914 -0.584 0.000 2.307 241 V HA -0.230 3.891 4.120 0.001 0.000 0.245 241 V C 2.306 178.058 176.094 -0.571 0.000 1.045 241 V CA 1.685 63.639 62.300 -0.577 0.000 1.024 241 V CB -0.307 30.884 31.823 -1.054 0.000 0.651 241 V HN 0.324 nan 8.190 nan 0.000 0.449 242 I N 0.201 120.270 120.570 -0.835 0.000 2.286 242 I HA -0.218 3.952 4.170 0.001 0.000 0.248 242 I C 2.191 178.097 176.117 -0.352 0.000 1.115 242 I CA 1.459 62.226 61.300 -0.888 0.000 1.392 242 I CB -0.463 36.982 38.000 -0.924 0.000 1.065 242 I HN 0.335 nan 8.210 nan 0.000 0.418 243 D N 0.500 120.725 120.400 -0.292 0.000 2.123 243 D HA -0.145 4.496 4.640 0.001 0.000 0.200 243 D C 2.270 178.457 176.300 -0.189 0.000 0.976 243 D CA 1.147 55.035 54.000 -0.185 0.000 0.831 243 D CB -0.186 40.513 40.800 -0.168 0.000 0.974 243 D HN 0.425 nan 8.370 nan 0.000 0.469 244 Q N -0.941 118.693 119.800 -0.276 0.000 2.187 244 Q HA -0.005 4.336 4.340 0.001 0.000 0.199 244 Q C 0.909 176.516 176.000 -0.655 0.000 0.957 244 Q CA 0.777 56.279 55.803 -0.501 0.000 0.857 244 Q CB 0.129 28.438 28.738 -0.715 0.000 0.929 244 Q HN 0.314 nan 8.270 nan 0.000 0.453 245 F N -0.715 119.205 119.950 -0.049 0.000 2.688 245 F HA 0.323 4.850 4.527 0.001 0.000 0.310 245 F C 1.099 177.061 175.800 0.270 0.000 1.098 245 F CA -0.578 57.485 58.000 0.104 0.000 1.228 245 F CB 0.482 39.543 39.000 0.103 0.000 1.042 245 F HN -0.102 nan 8.300 nan 0.000 0.557 246 G N 0.000 109.004 108.800 0.340 0.000 5.446 246 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 246 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 246 G CA 0.000 45.353 45.100 0.421 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925