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 2zok_1_A DATA FIRST_RESID 2 DATA SEQUENCE PHSMRYFETA VSRPGLEEPR YISVGYVDNK EFVRFDSDAE NPRYEPRAPW DATA SEQUENCE MEQEGPEYWE RETQKAKGQE QWFRVSLRNL LGYYNQSAGG SHTLQQMSGc DATA SEQUENCE DLGSDWRLLR GYLQFAYEGR DYIALNEDLK TWTAADMAAQ ITRRKWEQSG DATA SEQUENCE AAEHYKAYLE GEcVEWLHRY LKNGNATLLR TDSPKAHVTH HXXXXXXXTL DATA SEQUENCE RCWALGFYPA DITLTWXXXX XXXXXXMELV ETRPAGDGTF QKWASVVVXX DATA SEQUENCE XXXQNYXCRV YHEGLPEPLT LRWER 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.005 177.300 -0.491 0.000 1.155 2 P CA 0.000 62.951 63.100 -0.249 0.000 0.800 2 P CB 0.000 31.565 31.700 -0.224 0.000 0.726 3 H N 0.196 119.240 119.070 -0.045 0.000 2.928 3 H HA 0.833 5.388 4.556 -0.001 0.000 0.371 3 H C -0.439 174.852 175.328 -0.061 0.000 1.186 3 H CA -0.312 55.676 56.048 -0.099 0.000 1.134 3 H CB 2.683 32.310 29.762 -0.225 0.000 1.824 3 H HN 0.467 nan 8.280 nan 0.000 0.554 4 S N 1.070 116.816 115.700 0.076 0.000 2.567 4 S HA 0.600 5.070 4.470 -0.001 0.000 0.270 4 S C -1.046 173.586 174.600 0.053 0.000 1.152 4 S CA -0.968 57.268 58.200 0.059 0.000 0.835 4 S CB 2.675 65.894 63.200 0.032 0.000 1.115 4 S HN 0.591 nan 8.310 nan 0.000 0.459 5 M N 1.624 121.282 119.600 0.098 0.000 2.446 5 M HA 0.686 5.165 4.480 -0.001 0.000 0.294 5 M C -1.755 174.671 176.300 0.210 0.000 1.158 5 M CA -0.365 55.018 55.300 0.139 0.000 0.899 5 M CB 1.779 34.498 32.600 0.198 0.000 1.687 5 M HN 0.819 nan 8.290 nan 0.000 0.455 6 R N 2.903 123.537 120.500 0.224 0.000 2.725 6 R HA 0.457 4.796 4.340 -0.001 0.000 0.277 6 R C -2.143 174.310 176.300 0.256 0.000 0.987 6 R CA -0.591 55.707 56.100 0.329 0.000 0.901 6 R CB 1.914 32.425 30.300 0.351 0.000 1.207 6 R HN 0.740 nan 8.270 nan 0.000 0.463 7 Y N 1.371 121.947 120.300 0.460 0.000 2.341 7 Y HA 0.442 4.992 4.550 -0.001 0.000 0.338 7 Y C -0.297 175.941 175.900 0.563 0.000 0.965 7 Y CA -0.581 57.770 58.100 0.418 0.000 1.108 7 Y CB 1.398 40.029 38.460 0.283 0.000 1.180 7 Y HN 0.313 nan 8.280 nan 0.000 0.458 8 F N 2.793 122.924 119.950 0.303 0.000 2.361 8 F HA 0.412 4.939 4.527 -0.001 0.000 0.364 8 F C -0.038 175.849 175.800 0.145 0.000 1.117 8 F CA -1.533 56.606 58.000 0.232 0.000 1.071 8 F CB 1.083 40.261 39.000 0.296 0.000 1.188 8 F HN 0.428 nan 8.300 nan 0.000 0.464 9 E N 1.616 121.958 120.200 0.237 0.000 2.238 9 E HA 0.657 5.006 4.350 -0.001 0.000 0.267 9 E C -0.912 175.689 176.600 0.002 0.000 0.887 9 E CA -0.852 55.565 56.400 0.028 0.000 0.769 9 E CB 2.390 32.164 29.700 0.122 0.000 1.187 9 E HN 0.362 nan 8.360 nan 0.000 0.416 10 T N 0.983 115.399 114.554 -0.230 0.000 2.916 10 T HA 0.649 4.999 4.350 -0.001 0.000 0.298 10 T C -1.178 173.441 174.700 -0.135 0.000 1.031 10 T CA -0.758 61.306 62.100 -0.061 0.000 0.993 10 T CB 1.597 70.451 68.868 -0.023 0.000 1.045 10 T HN 0.501 nan 8.240 nan 0.000 0.454 11 A N 2.263 125.169 122.820 0.143 0.000 2.359 11 A HA 0.780 5.099 4.320 -0.001 0.000 0.303 11 A C -0.954 176.773 177.584 0.239 0.000 1.066 11 A CA -0.652 51.523 52.037 0.230 0.000 0.730 11 A CB 1.195 20.446 19.000 0.418 0.000 1.211 11 A HN 0.670 nan 8.150 nan 0.000 0.439 12 V N 3.133 123.144 119.914 0.161 0.000 2.407 12 V HA 0.450 4.569 4.120 -0.001 0.000 0.291 12 V C 0.638 176.802 176.094 0.117 0.000 1.018 12 V CA -0.298 62.077 62.300 0.125 0.000 0.842 12 V CB 1.404 33.268 31.823 0.068 0.000 0.996 12 V HN 1.099 nan 8.190 nan 0.000 0.426 13 S N 5.755 121.534 115.700 0.133 0.000 2.614 13 S HA 0.651 5.120 4.470 -0.001 0.000 0.265 13 S C -0.186 174.449 174.600 0.058 0.000 1.303 13 S CA -0.664 57.605 58.200 0.114 0.000 1.000 13 S CB 0.937 64.230 63.200 0.156 0.000 0.935 13 S HN 0.684 nan 8.310 nan 0.000 0.551 14 R N 1.051 121.582 120.500 0.051 0.000 2.476 14 R HA 0.480 4.820 4.340 -0.001 0.000 0.305 14 R C -3.008 173.306 176.300 0.023 0.000 0.965 14 R CA -1.866 54.249 56.100 0.025 0.000 0.867 14 R CB 1.570 31.885 30.300 0.025 0.000 1.176 14 R HN 0.462 nan 8.270 nan 0.000 0.447 15 P HA 0.200 nan 4.420 nan 0.000 0.268 15 P C 0.182 177.489 177.300 0.012 0.000 1.204 15 P CA 0.428 63.535 63.100 0.012 0.000 0.768 15 P CB 0.994 32.693 31.700 -0.003 0.000 0.842 16 G N 1.270 110.079 108.800 0.015 0.000 2.466 16 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.316 16 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.316 16 G C 0.367 175.275 174.900 0.014 0.000 1.270 16 G CA -0.454 44.652 45.100 0.011 0.000 0.982 16 G HN 0.405 nan 8.290 nan 0.000 0.506 17 L N 0.399 121.629 121.223 0.011 0.000 2.456 17 L HA 0.172 4.511 4.340 -0.001 0.000 0.224 17 L C 1.471 178.350 176.870 0.015 0.000 1.148 17 L CA 0.701 55.548 54.840 0.011 0.000 0.825 17 L CB -0.396 41.667 42.059 0.007 0.000 0.937 17 L HN 0.566 nan 8.230 nan 0.000 0.450 18 E N 0.964 121.173 120.200 0.016 0.000 2.413 18 E HA 0.003 4.353 4.350 -0.001 0.000 0.263 18 E C 0.149 176.767 176.600 0.030 0.000 1.015 18 E CA -0.153 56.259 56.400 0.021 0.000 0.916 18 E CB 0.699 30.410 29.700 0.018 0.000 0.947 18 E HN 0.091 nan 8.360 nan 0.000 0.440 19 E N 3.071 123.293 120.200 0.036 0.000 2.312 19 E HA 0.272 4.622 4.350 -0.001 0.000 0.259 19 E C -2.184 174.456 176.600 0.067 0.000 1.122 19 E CA -1.918 54.512 56.400 0.050 0.000 0.922 19 E CB 0.232 29.961 29.700 0.050 0.000 1.109 19 E HN 0.343 nan 8.360 nan 0.000 0.442 20 P HA 0.093 nan 4.420 nan 0.000 0.272 20 P C -0.382 176.988 177.300 0.118 0.000 1.240 20 P CA -0.001 63.166 63.100 0.113 0.000 0.791 20 P CB 0.518 32.314 31.700 0.159 0.000 0.978 21 R N 1.852 122.416 120.500 0.107 0.000 2.265 21 R HA 0.324 4.664 4.340 -0.001 0.000 0.319 21 R C -1.398 174.985 176.300 0.137 0.000 1.006 21 R CA -0.538 55.621 56.100 0.099 0.000 0.880 21 R CB 0.141 30.467 30.300 0.043 0.000 1.077 21 R HN 0.498 nan 8.270 nan 0.000 0.454 22 Y N 5.762 126.081 120.300 0.032 0.000 2.352 22 Y HA 0.517 5.067 4.550 -0.001 0.000 0.339 22 Y C -1.178 174.751 175.900 0.048 0.000 0.992 22 Y CA -0.797 57.299 58.100 -0.007 0.000 1.100 22 Y CB 1.042 39.492 38.460 -0.016 0.000 1.192 22 Y HN 0.488 nan 8.280 nan 0.000 0.458 23 I N 5.018 125.178 120.570 -0.684 0.000 2.533 23 I HA 0.337 4.507 4.170 -0.001 0.000 0.290 23 I C -0.857 174.827 176.117 -0.720 0.000 1.056 23 I CA -0.805 60.198 61.300 -0.495 0.000 1.057 23 I CB 2.186 40.049 38.000 -0.229 0.000 1.240 23 I HN 0.568 nan 8.210 nan 0.000 0.423 24 S N 5.115 120.559 115.700 -0.427 0.000 2.502 24 S HA 0.744 5.214 4.470 -0.001 0.000 0.304 24 S C -0.994 173.632 174.600 0.042 0.000 1.097 24 S CA -0.463 57.644 58.200 -0.154 0.000 1.045 24 S CB 1.383 64.598 63.200 0.026 0.000 1.019 24 S HN 0.309 nan 8.310 nan 0.000 0.481 25 V N 4.063 124.026 119.914 0.081 0.000 2.444 25 V HA 0.680 4.799 4.120 -0.001 0.000 0.294 25 V C 0.799 176.695 176.094 -0.330 0.000 1.022 25 V CA -0.703 61.521 62.300 -0.126 0.000 0.850 25 V CB 1.323 33.026 31.823 -0.201 0.000 0.992 25 V HN 0.952 nan 8.190 nan 0.000 0.426 26 G N 3.095 111.528 108.800 -0.611 0.000 2.377 26 G HA2 0.616 4.576 3.960 -0.001 0.000 0.299 26 G HA3 0.616 4.576 3.960 -0.001 0.000 0.299 26 G C -1.464 173.057 174.900 -0.631 0.000 1.150 26 G CA -0.250 44.269 45.100 -0.969 0.000 0.847 26 G HN 0.516 nan 8.290 nan 0.000 0.501 27 Y N 0.203 120.507 120.300 0.007 0.000 2.446 27 Y HA 0.529 5.079 4.550 -0.001 0.000 0.345 27 Y C -0.103 175.803 175.900 0.009 0.000 0.984 27 Y CA -0.855 57.288 58.100 0.071 0.000 1.058 27 Y CB 2.889 41.248 38.460 -0.168 0.000 1.220 27 Y HN 0.337 nan 8.280 nan 0.000 0.455 28 V N 2.837 122.805 119.914 0.090 0.000 2.483 28 V HA 0.236 4.355 4.120 -0.001 0.000 0.297 28 V C -0.853 175.290 176.094 0.081 0.000 1.027 28 V CA -1.116 61.146 62.300 -0.063 0.000 0.855 28 V CB 1.410 33.052 31.823 -0.302 0.000 0.995 28 V HN 0.902 nan 8.190 nan 0.000 0.424 29 D N 4.560 124.993 120.400 0.055 0.000 2.701 29 D HA -0.198 4.442 4.640 -0.001 0.000 0.235 29 D C 0.831 177.165 176.300 0.057 0.000 1.155 29 D CA 1.326 55.357 54.000 0.052 0.000 0.649 29 D CB -0.886 39.959 40.800 0.075 0.000 1.050 29 D HN 0.827 nan 8.370 nan 0.000 0.425 30 N N -2.633 116.099 118.700 0.053 0.000 2.925 30 N HA -0.242 4.497 4.740 -0.001 0.000 0.244 30 N C 0.075 175.685 175.510 0.167 0.000 1.000 30 N CA 1.450 54.502 53.050 0.003 0.000 0.895 30 N CB -0.713 37.734 38.487 -0.066 0.000 1.119 30 N HN 0.501 nan 8.380 nan 0.000 0.569 31 K N 2.004 122.581 120.400 0.295 0.000 2.323 31 K HA 0.354 4.673 4.320 -0.001 0.000 0.259 31 K C -0.375 176.436 176.600 0.353 0.000 0.947 31 K CA -0.562 55.944 56.287 0.364 0.000 0.819 31 K CB 1.332 34.053 32.500 0.367 0.000 1.109 31 K HN 0.153 nan 8.250 nan 0.000 0.429 32 E N 3.645 123.994 120.200 0.249 0.000 2.465 32 E HA -0.035 4.315 4.350 -0.001 0.000 0.260 32 E C -0.286 176.311 176.600 -0.004 0.000 0.980 32 E CA 0.258 56.593 56.400 -0.107 0.000 0.927 32 E CB 0.263 29.873 29.700 -0.150 0.000 0.934 32 E HN 0.643 nan 8.360 nan 0.000 0.459 33 F N 3.939 123.693 119.950 -0.328 0.000 2.819 33 F HA 0.252 4.778 4.527 -0.001 0.000 0.325 33 F C -0.563 175.059 175.800 -0.297 0.000 1.041 33 F CA -0.051 57.725 58.000 -0.373 0.000 1.184 33 F CB 0.295 39.034 39.000 -0.435 0.000 1.019 33 F HN 0.167 nan 8.300 nan 0.000 0.590 34 V N -0.438 119.004 119.914 -0.788 0.000 3.147 34 V HA 0.728 4.847 4.120 -0.001 0.000 0.306 34 V C -1.123 174.863 176.094 -0.180 0.000 1.209 34 V CA -1.149 60.892 62.300 -0.431 0.000 1.023 34 V CB 1.919 33.442 31.823 -0.500 0.000 1.059 34 V HN 0.471 nan 8.190 nan 0.000 0.435 35 R N 1.867 122.417 120.500 0.083 0.000 2.535 35 R HA 0.647 4.986 4.340 -0.001 0.000 0.274 35 R C -2.560 173.753 176.300 0.022 0.000 1.090 35 R CA -0.505 55.615 56.100 0.032 0.000 0.930 35 R CB 2.261 32.504 30.300 -0.095 0.000 1.223 35 R HN 0.908 nan 8.270 nan 0.000 0.441 36 F N 3.262 123.001 119.950 -0.352 0.000 2.495 36 F HA 0.506 5.032 4.527 -0.001 0.000 0.327 36 F C -1.223 174.391 175.800 -0.310 0.000 1.103 36 F CA -0.501 57.202 58.000 -0.494 0.000 0.949 36 F CB 1.826 40.226 39.000 -1.000 0.000 1.142 36 F HN 0.479 nan 8.300 nan 0.000 0.457 37 D N 2.646 122.494 120.400 -0.920 0.000 2.736 37 D HA 0.143 4.783 4.640 -0.001 0.000 0.243 37 D C 0.375 176.251 176.300 -0.706 0.000 1.304 37 D CA -0.068 53.603 54.000 -0.547 0.000 0.934 37 D CB 2.086 42.691 40.800 -0.326 0.000 1.382 37 D HN 0.554 nan 8.370 nan 0.000 0.571 38 S N 2.433 117.958 115.700 -0.291 0.000 2.469 38 S HA -0.147 4.323 4.470 -0.001 0.000 0.238 38 S C 0.948 175.477 174.600 -0.119 0.000 0.998 38 S CA 0.821 58.959 58.200 -0.103 0.000 0.957 38 S CB 0.101 63.427 63.200 0.209 0.000 0.764 38 S HN 0.378 nan 8.310 nan 0.000 0.514 39 D N 1.940 122.261 120.400 -0.130 0.000 2.349 39 D HA 0.407 5.046 4.640 -0.001 0.000 0.215 39 D C 0.932 177.158 176.300 -0.123 0.000 1.016 39 D CA 0.504 54.446 54.000 -0.096 0.000 0.870 39 D CB -0.009 40.748 40.800 -0.071 0.000 0.917 39 D HN 0.609 nan 8.370 nan 0.000 0.524 40 A N 0.650 123.355 122.820 -0.191 0.000 2.429 40 A HA 0.069 4.389 4.320 -0.001 0.000 0.242 40 A C 1.287 178.789 177.584 -0.137 0.000 1.088 40 A CA -0.126 51.803 52.037 -0.181 0.000 0.784 40 A CB 0.465 19.315 19.000 -0.251 0.000 1.038 40 A HN -0.076 nan 8.150 nan 0.000 0.501 41 E N 0.648 120.782 120.200 -0.109 0.000 2.023 41 E HA -0.142 4.207 4.350 -0.001 0.000 0.196 41 E C 0.809 177.366 176.600 -0.072 0.000 1.003 41 E CA 1.798 58.151 56.400 -0.078 0.000 0.809 41 E CB -0.051 29.608 29.700 -0.068 0.000 0.755 41 E HN 0.683 nan 8.360 nan 0.000 0.449 42 N N 0.771 119.420 118.700 -0.084 0.000 2.564 42 N HA 0.189 4.929 4.740 -0.001 0.000 0.248 42 N C -2.740 172.701 175.510 -0.115 0.000 0.986 42 N CA -1.917 51.091 53.050 -0.069 0.000 0.921 42 N CB 0.988 39.451 38.487 -0.041 0.000 1.136 42 N HN -0.167 nan 8.380 nan 0.000 0.509 43 P HA 0.188 nan 4.420 nan 0.000 0.266 43 P C -0.943 176.304 177.300 -0.088 0.000 1.215 43 P CA 0.139 63.043 63.100 -0.327 0.000 0.763 43 P CB 0.608 32.114 31.700 -0.323 0.000 0.806 44 R N 2.196 122.611 120.500 -0.142 0.000 2.680 44 R HA 0.407 4.747 4.340 -0.001 0.000 0.269 44 R C -1.112 175.329 176.300 0.235 0.000 1.026 44 R CA -0.789 55.418 56.100 0.178 0.000 0.889 44 R CB 0.721 31.067 30.300 0.078 0.000 1.241 44 R HN 0.257 nan 8.270 nan 0.000 0.463 45 Y N 1.596 122.155 120.300 0.431 0.000 2.610 45 Y HA 0.084 4.634 4.550 -0.001 0.000 0.332 45 Y C 0.366 176.351 175.900 0.142 0.000 1.201 45 Y CA 1.057 59.369 58.100 0.354 0.000 1.465 45 Y CB 0.698 39.408 38.460 0.417 0.000 1.283 45 Y HN 0.221 nan 8.280 nan 0.000 0.563 46 E N 5.607 125.916 120.200 0.182 0.000 2.222 46 E HA 0.305 4.654 4.350 -0.001 0.000 0.267 46 E C -2.710 173.784 176.600 -0.177 0.000 0.884 46 E CA -2.431 53.857 56.400 -0.186 0.000 0.764 46 E CB 1.587 31.179 29.700 -0.180 0.000 1.169 46 E HN 0.284 nan 8.360 nan 0.000 0.413 47 P HA 0.152 nan 4.420 nan 0.000 0.271 47 P C 0.141 177.332 177.300 -0.183 0.000 1.216 47 P CA -0.135 62.864 63.100 -0.169 0.000 0.771 47 P CB 0.973 32.551 31.700 -0.204 0.000 0.864 48 R N 1.123 121.505 120.500 -0.197 0.000 2.509 48 R HA 0.421 4.761 4.340 -0.001 0.000 0.297 48 R C 0.275 176.453 176.300 -0.203 0.000 0.951 48 R CA -0.192 55.797 56.100 -0.186 0.000 1.103 48 R CB 0.849 31.044 30.300 -0.175 0.000 1.283 48 R HN 0.501 nan 8.270 nan 0.000 0.534 49 A N 1.565 124.184 122.820 -0.336 0.000 2.371 49 A HA 0.597 4.917 4.320 -0.001 0.000 0.311 49 A C -2.214 175.073 177.584 -0.495 0.000 1.068 49 A CA -1.426 50.330 52.037 -0.468 0.000 0.744 49 A CB 1.909 20.405 19.000 -0.840 0.000 1.239 49 A HN -0.192 nan 8.150 nan 0.000 0.435 50 P HA -0.107 nan 4.420 nan 0.000 0.221 50 P C 1.279 178.596 177.300 0.028 0.000 1.150 50 P CA 0.992 64.051 63.100 -0.069 0.000 0.800 50 P CB -0.026 31.692 31.700 0.030 0.000 0.787 51 W N -2.078 119.273 121.300 0.085 0.000 2.632 51 W HA 0.030 4.690 4.660 -0.001 0.000 0.248 51 W C 0.717 177.312 176.519 0.127 0.000 1.259 51 W CA 0.369 57.772 57.345 0.097 0.000 1.288 51 W CB -1.416 28.097 29.460 0.090 0.000 1.136 51 W HN -0.041 nan 8.180 nan 0.000 0.640 52 M N 1.105 120.641 119.600 -0.106 0.000 2.514 52 M HA 0.008 4.487 4.480 -0.001 0.000 0.258 52 M C 1.319 177.760 176.300 0.237 0.000 1.119 52 M CA 0.924 56.235 55.300 0.018 0.000 1.111 52 M CB -0.803 31.726 32.600 -0.120 0.000 1.390 52 M HN 0.043 nan 8.290 nan 0.000 0.475 53 E N 0.030 120.318 120.200 0.148 0.000 2.418 53 E HA -0.168 4.182 4.350 -0.001 0.000 0.197 53 E C 1.861 178.584 176.600 0.205 0.000 1.026 53 E CA 0.462 56.959 56.400 0.162 0.000 0.862 53 E CB -0.040 29.693 29.700 0.055 0.000 0.799 53 E HN 0.497 nan 8.360 nan 0.000 0.518 54 Q N 0.759 120.679 119.800 0.200 0.000 2.124 54 Q HA -0.118 4.222 4.340 -0.001 0.000 0.202 54 Q C 0.080 176.184 176.000 0.172 0.000 0.977 54 Q CA 0.721 56.632 55.803 0.179 0.000 0.850 54 Q CB 0.325 29.177 28.738 0.190 0.000 0.901 54 Q HN 0.126 nan 8.270 nan 0.000 0.429 55 E N 0.771 121.065 120.200 0.157 0.000 2.417 55 E HA 0.071 4.420 4.350 -0.001 0.000 0.261 55 E C -0.072 176.680 176.600 0.253 0.000 1.000 55 E CA 0.326 56.733 56.400 0.011 0.000 0.919 55 E CB 0.710 30.044 29.700 -0.609 0.000 0.955 55 E HN 0.330 nan 8.360 nan 0.000 0.455 56 G N 3.407 112.324 108.800 0.194 0.000 2.616 56 G HA2 0.161 4.120 3.960 -0.001 0.000 0.268 56 G HA3 0.161 4.120 3.960 -0.001 0.000 0.268 56 G C -1.533 173.580 174.900 0.356 0.000 1.213 56 G CA -0.987 44.271 45.100 0.263 0.000 0.926 56 G HN 0.286 nan 8.290 nan 0.000 0.523 57 P HA -0.071 nan 4.420 nan 0.000 0.218 57 P C 1.461 178.929 177.300 0.281 0.000 1.148 57 P CA 1.172 64.492 63.100 0.367 0.000 0.822 57 P CB 0.250 32.086 31.700 0.226 0.000 0.784 58 E N -1.793 118.524 120.200 0.196 0.000 2.150 58 E HA -0.212 4.137 4.350 -0.001 0.000 0.193 58 E C 1.948 178.602 176.600 0.090 0.000 0.985 58 E CA 0.799 57.280 56.400 0.135 0.000 0.814 58 E CB -0.562 29.211 29.700 0.121 0.000 0.752 58 E HN 0.328 nan 8.360 nan 0.000 0.466 59 Y N 0.053 120.314 120.300 -0.066 0.000 2.145 59 Y HA -0.261 4.289 4.550 -0.001 0.000 0.286 59 Y C 1.656 177.348 175.900 -0.346 0.000 1.145 59 Y CA 1.777 59.713 58.100 -0.274 0.000 1.148 59 Y CB -0.435 37.766 38.460 -0.432 0.000 0.981 59 Y HN 0.040 nan 8.280 nan 0.000 0.507 60 W N 0.854 122.264 121.300 0.183 0.000 2.409 60 W HA -0.073 4.586 4.660 -0.001 0.000 0.299 60 W C 2.600 179.144 176.519 0.041 0.000 1.203 60 W CA 1.290 58.703 57.345 0.112 0.000 1.298 60 W CB -0.556 29.012 29.460 0.181 0.000 1.127 60 W HN 0.160 nan 8.180 nan 0.000 0.528 61 E N 1.346 121.688 120.200 0.236 0.000 2.058 61 E HA -0.297 4.052 4.350 -0.001 0.000 0.194 61 E C 2.308 178.931 176.600 0.039 0.000 0.997 61 E CA 1.543 58.026 56.400 0.138 0.000 0.801 61 E CB -0.290 29.481 29.700 0.119 0.000 0.746 61 E HN 0.226 nan 8.360 nan 0.000 0.450 62 R N 0.109 120.577 120.500 -0.054 0.000 2.081 62 R HA -0.140 4.200 4.340 -0.001 0.000 0.235 62 R C 2.216 178.388 176.300 -0.215 0.000 1.131 62 R CA 1.590 57.608 56.100 -0.137 0.000 0.960 62 R CB 0.025 30.216 30.300 -0.182 0.000 0.856 62 R HN 0.172 nan 8.270 nan 0.000 0.436 63 E N -0.186 119.810 120.200 -0.340 0.000 2.072 63 E HA -0.123 4.226 4.350 -0.001 0.000 0.191 63 E C 1.975 178.636 176.600 0.103 0.000 0.985 63 E CA 1.712 57.912 56.400 -0.333 0.000 0.801 63 E CB -0.415 28.860 29.700 -0.708 0.000 0.750 63 E HN 0.357 nan 8.360 nan 0.000 0.452 64 T N 1.973 116.658 114.554 0.218 0.000 2.759 64 T HA -0.180 4.169 4.350 -0.001 0.000 0.269 64 T C 1.948 176.669 174.700 0.036 0.000 1.042 64 T CA 1.416 63.651 62.100 0.226 0.000 1.140 64 T CB -0.158 68.874 68.868 0.273 0.000 0.864 64 T HN 0.229 nan 8.240 nan 0.000 0.455 65 Q N 0.702 120.508 119.800 0.010 0.000 2.096 65 Q HA -0.105 4.234 4.340 -0.001 0.000 0.204 65 Q C 2.433 178.386 176.000 -0.078 0.000 0.982 65 Q CA 1.320 57.104 55.803 -0.033 0.000 0.850 65 Q CB -0.147 28.573 28.738 -0.030 0.000 0.901 65 Q HN 0.497 nan 8.270 nan 0.000 0.422 66 K N 0.391 120.738 120.400 -0.090 0.000 2.026 66 K HA -0.131 4.189 4.320 -0.001 0.000 0.208 66 K C 2.203 178.711 176.600 -0.154 0.000 1.048 66 K CA 1.185 57.404 56.287 -0.114 0.000 0.929 66 K CB -0.283 32.131 32.500 -0.144 0.000 0.713 66 K HN 0.157 nan 8.250 nan 0.000 0.439 67 A N 2.262 124.967 122.820 -0.192 0.000 1.908 67 A HA -0.211 4.108 4.320 -0.001 0.000 0.218 67 A C 1.980 179.166 177.584 -0.663 0.000 1.181 67 A CA 1.575 53.282 52.037 -0.550 0.000 0.627 67 A CB -0.283 17.937 19.000 -1.300 0.000 0.818 67 A HN 0.111 nan 8.150 nan 0.000 0.445 68 K N -0.619 119.523 120.400 -0.430 0.000 2.057 68 K HA -0.127 4.192 4.320 -0.001 0.000 0.207 68 K C 2.168 178.653 176.600 -0.190 0.000 1.049 68 K CA 1.328 57.472 56.287 -0.238 0.000 0.931 68 K CB -1.099 31.349 32.500 -0.086 0.000 0.714 68 K HN 0.485 nan 8.250 nan 0.000 0.440 69 G N 1.922 110.632 108.800 -0.150 0.000 2.459 69 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.217 69 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.217 69 G C 1.503 176.372 174.900 -0.052 0.000 1.183 69 G CA 0.516 45.569 45.100 -0.079 0.000 0.776 69 G HN 0.262 nan 8.290 nan 0.000 0.552 70 Q N 0.215 119.925 119.800 -0.149 0.000 2.096 70 Q HA -0.148 4.192 4.340 -0.001 0.000 0.204 70 Q C 2.359 178.203 176.000 -0.259 0.000 0.982 70 Q CA 1.638 57.374 55.803 -0.111 0.000 0.850 70 Q CB -0.507 28.094 28.738 -0.228 0.000 0.901 70 Q HN 0.794 nan 8.270 nan 0.000 0.422 71 E N 0.233 119.999 120.200 -0.724 0.000 2.058 71 E HA -0.224 4.126 4.350 -0.001 0.000 0.194 71 E C 1.924 178.486 176.600 -0.062 0.000 0.997 71 E CA 1.074 57.143 56.400 -0.552 0.000 0.801 71 E CB 0.238 29.713 29.700 -0.375 0.000 0.746 71 E HN 0.254 nan 8.360 nan 0.000 0.450 72 Q N -0.325 119.465 119.800 -0.017 0.000 2.079 72 Q HA -0.184 4.155 4.340 -0.001 0.000 0.200 72 Q C 1.811 177.885 176.000 0.123 0.000 0.974 72 Q CA 1.443 57.275 55.803 0.049 0.000 0.840 72 Q CB -0.755 27.999 28.738 0.026 0.000 0.898 72 Q HN 0.501 nan 8.270 nan 0.000 0.430 73 W N 0.721 122.023 121.300 0.004 0.000 2.318 73 W HA -0.257 4.402 4.660 -0.001 0.000 0.313 73 W C 1.808 178.346 176.519 0.032 0.000 1.221 73 W CA 1.619 58.975 57.345 0.017 0.000 1.266 73 W CB -0.442 29.041 29.460 0.038 0.000 1.150 73 W HN 0.059 nan 8.180 nan 0.000 0.496 74 F N 0.406 120.576 119.950 0.366 0.000 2.171 74 F HA -0.155 4.371 4.527 -0.001 0.000 0.300 74 F C 2.535 178.357 175.800 0.036 0.000 1.090 74 F CA 2.127 60.290 58.000 0.272 0.000 1.293 74 F CB -1.026 38.196 39.000 0.370 0.000 1.013 74 F HN -0.218 nan 8.300 nan 0.000 0.486 75 R N -0.170 120.442 120.500 0.186 0.000 2.094 75 R HA -0.172 4.168 4.340 -0.001 0.000 0.239 75 R C 2.152 178.409 176.300 -0.071 0.000 1.137 75 R CA 1.857 57.992 56.100 0.058 0.000 0.943 75 R CB -1.069 29.255 30.300 0.040 0.000 0.850 75 R HN 0.167 nan 8.270 nan 0.000 0.433 76 V N 0.373 120.193 119.914 -0.157 0.000 2.358 76 V HA -0.222 3.898 4.120 -0.001 0.000 0.246 76 V C 2.223 178.087 176.094 -0.384 0.000 1.047 76 V CA 1.942 64.088 62.300 -0.257 0.000 1.035 76 V CB -0.347 31.299 31.823 -0.295 0.000 0.658 76 V HN 0.303 nan 8.190 nan 0.000 0.452 77 S N -0.066 115.299 115.700 -0.559 0.000 2.368 77 S HA -0.103 4.366 4.470 -0.001 0.000 0.225 77 S C 1.930 176.247 174.600 -0.472 0.000 1.030 77 S CA 1.376 59.176 58.200 -0.667 0.000 0.999 77 S CB -0.359 62.208 63.200 -1.055 0.000 0.844 77 S HN 0.440 nan 8.310 nan 0.000 0.459 78 L N 0.658 121.712 121.223 -0.282 0.000 2.042 78 L HA -0.150 4.190 4.340 -0.001 0.000 0.210 78 L C 2.748 179.474 176.870 -0.239 0.000 1.076 78 L CA 1.346 56.078 54.840 -0.180 0.000 0.749 78 L CB -0.307 41.769 42.059 0.028 0.000 0.893 78 L HN 0.212 nan 8.230 nan 0.000 0.432 79 R N -0.295 120.070 120.500 -0.226 0.000 2.075 79 R HA -0.128 4.211 4.340 -0.001 0.000 0.232 79 R C 2.175 178.263 176.300 -0.352 0.000 1.126 79 R CA 1.387 57.353 56.100 -0.223 0.000 0.963 79 R CB -0.111 30.084 30.300 -0.174 0.000 0.858 79 R HN 0.357 nan 8.270 nan 0.000 0.435 80 N N 0.510 118.928 118.700 -0.471 0.000 2.104 80 N HA -0.169 4.570 4.740 -0.001 0.000 0.190 80 N C 1.735 176.557 175.510 -1.148 0.000 1.024 80 N CA 1.219 53.816 53.050 -0.755 0.000 0.853 80 N CB -0.240 37.826 38.487 -0.701 0.000 1.008 80 N HN 0.201 nan 8.380 nan 0.000 0.424 81 L N 0.584 121.282 121.223 -0.876 0.000 2.083 81 L HA -0.108 4.232 4.340 -0.001 0.000 0.209 81 L C 2.325 178.975 176.870 -0.368 0.000 1.083 81 L CA 0.651 55.056 54.840 -0.723 0.000 0.752 81 L CB -0.396 41.030 42.059 -1.054 0.000 0.899 81 L HN 0.187 nan 8.230 nan 0.000 0.433 82 L N -0.363 120.664 121.223 -0.327 0.000 2.043 82 L HA -0.216 4.123 4.340 -0.001 0.000 0.212 82 L C 2.567 179.352 176.870 -0.142 0.000 1.075 82 L CA 1.808 56.532 54.840 -0.193 0.000 0.752 82 L CB -1.096 40.857 42.059 -0.176 0.000 0.891 82 L HN 0.382 nan 8.230 nan 0.000 0.432 83 G N -1.295 107.355 108.800 -0.249 0.000 2.404 83 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.215 83 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.215 83 G C 1.234 176.083 174.900 -0.085 0.000 1.174 83 G CA 0.451 45.441 45.100 -0.184 0.000 0.780 83 G HN 0.262 nan 8.290 nan 0.000 0.537 84 Y N -0.405 119.799 120.300 -0.161 0.000 2.293 84 Y HA 0.036 4.586 4.550 -0.001 0.000 0.291 84 Y C 1.900 177.618 175.900 -0.304 0.000 1.137 84 Y CA -0.035 57.898 58.100 -0.279 0.000 1.202 84 Y CB -0.710 37.486 38.460 -0.441 0.000 0.990 84 Y HN 0.306 nan 8.280 nan 0.000 0.537 85 Y N 0.003 120.366 120.300 0.105 0.000 2.524 85 Y HA 0.188 4.737 4.550 -0.001 0.000 0.266 85 Y C 0.262 176.187 175.900 0.042 0.000 1.180 85 Y CA -0.711 57.443 58.100 0.091 0.000 1.244 85 Y CB -0.435 38.109 38.460 0.141 0.000 1.125 85 Y HN 0.071 nan 8.280 nan 0.000 0.524 86 N N 1.660 120.435 118.700 0.124 0.000 2.714 86 N HA -0.222 4.517 4.740 -0.001 0.000 0.253 86 N C -0.621 174.932 175.510 0.071 0.000 1.024 86 N CA 0.807 53.900 53.050 0.072 0.000 0.726 86 N CB -1.165 37.362 38.487 0.065 0.000 0.908 86 N HN 0.560 nan 8.380 nan 0.000 0.542 87 Q N -0.384 119.443 119.800 0.044 0.000 2.240 87 Q HA 0.553 4.892 4.340 -0.001 0.000 0.260 87 Q C 0.068 176.089 176.000 0.035 0.000 1.018 87 Q CA -0.616 55.204 55.803 0.029 0.000 0.898 87 Q CB 1.625 30.307 28.738 -0.094 0.000 1.301 87 Q HN 0.218 nan 8.270 nan 0.000 0.469 88 S N -0.508 115.257 115.700 0.109 0.000 2.508 88 S HA 0.456 4.925 4.470 -0.001 0.000 0.284 88 S C 0.347 175.066 174.600 0.198 0.000 1.192 88 S CA -0.191 58.079 58.200 0.117 0.000 1.070 88 S CB 1.231 64.489 63.200 0.097 0.000 1.004 88 S HN 0.688 nan 8.310 nan 0.000 0.493 89 A N 3.907 126.799 122.820 0.120 0.000 2.209 89 A HA 0.213 4.533 4.320 -0.001 0.000 0.212 89 A C 1.925 179.566 177.584 0.096 0.000 1.158 89 A CA 1.079 53.193 52.037 0.129 0.000 0.742 89 A CB -1.012 18.028 19.000 0.067 0.000 0.790 89 A HN 1.053 nan 8.150 nan 0.000 0.472 90 G N -0.161 108.683 108.800 0.074 0.000 2.498 90 G HA2 0.255 4.215 3.960 -0.001 0.000 0.219 90 G HA3 0.255 4.215 3.960 -0.001 0.000 0.219 90 G C 0.769 175.675 174.900 0.010 0.000 1.119 90 G CA 0.763 45.886 45.100 0.038 0.000 0.766 90 G HN 0.751 nan 8.290 nan 0.000 0.552 91 G N -0.668 108.138 108.800 0.010 0.000 2.434 91 G HA2 0.438 4.398 3.960 -0.001 0.000 0.330 91 G HA3 0.438 4.398 3.960 -0.001 0.000 0.330 91 G C -0.412 174.285 174.900 -0.337 0.000 1.155 91 G CA -0.126 44.879 45.100 -0.157 0.000 0.917 91 G HN 0.157 nan 8.290 nan 0.000 0.493 92 S N 0.016 115.506 115.700 -0.349 0.000 2.565 92 S HA 0.419 4.888 4.470 -0.001 0.000 0.276 92 S C -0.401 173.820 174.600 -0.632 0.000 1.326 92 S CA -0.563 57.438 58.200 -0.332 0.000 1.045 92 S CB 0.067 63.176 63.200 -0.151 0.000 0.918 92 S HN 0.541 nan 8.310 nan 0.000 0.505 93 H N 1.849 120.935 119.070 0.028 0.000 2.821 93 H HA 0.444 4.999 4.556 -0.001 0.000 0.373 93 H C -0.737 174.632 175.328 0.069 0.000 1.165 93 H CA -0.589 55.466 56.048 0.012 0.000 1.154 93 H CB 1.816 31.651 29.762 0.123 0.000 1.765 93 H HN 0.491 nan 8.280 nan 0.000 0.549 94 T N 2.693 117.324 114.554 0.127 0.000 2.841 94 T HA 0.295 4.645 4.350 -0.001 0.000 0.285 94 T C -0.632 174.246 174.700 0.298 0.000 0.991 94 T CA -0.602 61.596 62.100 0.163 0.000 0.966 94 T CB 1.244 70.146 68.868 0.057 0.000 0.962 94 T HN 0.167 nan 8.240 nan 0.000 0.438 95 L N 3.873 125.343 121.223 0.411 0.000 2.333 95 L HA 0.580 4.920 4.340 -0.001 0.000 0.280 95 L C -0.754 176.458 176.870 0.569 0.000 1.004 95 L CA -0.177 54.975 54.840 0.521 0.000 0.820 95 L CB 1.575 43.967 42.059 0.554 0.000 1.247 95 L HN 0.626 nan 8.230 nan 0.000 0.416 96 Q N 3.562 123.653 119.800 0.484 0.000 2.365 96 Q HA 0.572 4.912 4.340 -0.001 0.000 0.269 96 Q C -1.447 174.779 176.000 0.376 0.000 1.061 96 Q CA -0.620 55.416 55.803 0.389 0.000 0.816 96 Q CB 2.791 31.640 28.738 0.186 0.000 1.325 96 Q HN 0.629 nan 8.270 nan 0.000 0.446 97 Q N 2.191 122.159 119.800 0.281 0.000 2.375 97 Q HA 0.590 4.929 4.340 -0.001 0.000 0.271 97 Q C -1.592 174.347 176.000 -0.102 0.000 1.074 97 Q CA -0.507 55.281 55.803 -0.025 0.000 0.808 97 Q CB 1.767 30.528 28.738 0.038 0.000 1.327 97 Q HN 0.618 nan 8.270 nan 0.000 0.441 98 M N 2.429 121.897 119.600 -0.220 0.000 2.243 98 M HA 0.480 4.959 4.480 -0.001 0.000 0.324 98 M C -1.128 175.171 176.300 -0.003 0.000 1.031 98 M CA -0.517 54.685 55.300 -0.163 0.000 0.949 98 M CB 2.191 34.588 32.600 -0.338 0.000 1.615 98 M HN 0.751 nan 8.290 nan 0.000 0.430 99 S N 1.345 117.159 115.700 0.190 0.000 2.579 99 S HA 1.042 5.511 4.470 -0.001 0.000 0.272 99 S C -0.466 174.376 174.600 0.404 0.000 1.141 99 S CA -0.367 57.988 58.200 0.258 0.000 0.843 99 S CB 2.429 65.748 63.200 0.197 0.000 1.122 99 S HN 1.133 nan 8.310 nan 0.000 0.468 100 G N -0.508 108.548 108.800 0.426 0.000 2.356 100 G HA2 0.428 4.388 3.960 -0.001 0.000 0.266 100 G HA3 0.428 4.388 3.960 -0.001 0.000 0.266 100 G C -1.087 174.039 174.900 0.377 0.000 1.312 100 G CA -0.094 45.257 45.100 0.419 0.000 0.922 100 G HN 2.072 nan 8.290 nan 0.000 0.480 101 c N -0.877 117.902 118.600 0.299 0.000 2.888 101 c HA 0.843 5.413 4.570 -0.001 0.000 0.308 101 c C -1.281 172.954 174.090 0.242 0.000 1.213 101 c CA -1.300 55.181 56.329 0.253 0.000 1.461 101 c CB 1.566 44.133 42.510 0.095 0.000 1.934 101 c HN 0.721 nan 8.230 nan 0.000 0.474 102 D N 1.664 122.229 120.400 0.276 0.000 2.168 102 D HA 0.721 5.360 4.640 -0.001 0.000 0.246 102 D C -0.339 176.034 176.300 0.123 0.000 1.050 102 D CA -0.025 54.091 54.000 0.193 0.000 0.857 102 D CB 1.648 42.593 40.800 0.242 0.000 1.169 102 D HN 0.587 nan 8.370 nan 0.000 0.453 103 L N 0.697 121.984 121.223 0.107 0.000 2.319 103 L HA 0.633 4.973 4.340 -0.001 0.000 0.267 103 L C 1.150 178.100 176.870 0.133 0.000 1.011 103 L CA -1.118 53.794 54.840 0.121 0.000 0.818 103 L CB 1.840 43.971 42.059 0.119 0.000 1.316 103 L HN 0.322 nan 8.230 nan 0.000 0.432 104 G N -0.418 108.474 108.800 0.153 0.000 2.580 104 G HA2 0.234 4.193 3.960 -0.001 0.000 0.278 104 G HA3 0.234 4.193 3.960 -0.001 0.000 0.278 104 G C 0.933 175.985 174.900 0.253 0.000 1.212 104 G CA 0.178 45.367 45.100 0.148 0.000 0.939 104 G HN 0.756 nan 8.290 nan 0.000 0.513 105 S N -0.537 115.281 115.700 0.196 0.000 2.442 105 S HA -0.164 4.306 4.470 -0.001 0.000 0.236 105 S C 1.524 176.304 174.600 0.299 0.000 1.007 105 S CA 1.641 59.999 58.200 0.263 0.000 0.965 105 S CB -0.170 63.104 63.200 0.122 0.000 0.773 105 S HN 0.704 nan 8.310 nan 0.000 0.504 106 D N -0.738 119.785 120.400 0.205 0.000 2.349 106 D HA -0.125 4.515 4.640 -0.001 0.000 0.224 106 D C -0.003 176.432 176.300 0.224 0.000 1.029 106 D CA 0.075 54.146 54.000 0.118 0.000 0.879 106 D CB -0.750 40.080 40.800 0.050 0.000 0.906 106 D HN 0.519 nan 8.370 nan 0.000 0.528 107 W N 0.288 121.617 121.300 0.049 0.000 2.279 107 W HA -0.205 4.454 4.660 -0.001 0.000 0.275 107 W C 0.083 176.708 176.519 0.176 0.000 1.083 107 W CA -0.750 56.640 57.345 0.075 0.000 0.504 107 W CB -2.473 26.907 29.460 -0.132 0.000 2.112 107 W HN 0.025 nan 8.180 nan 0.000 1.261 108 R N 0.684 121.356 120.500 0.287 0.000 2.531 108 R HA 0.396 4.735 4.340 -0.001 0.000 0.273 108 R C 0.413 176.806 176.300 0.155 0.000 1.070 108 R CA -1.123 55.095 56.100 0.197 0.000 1.112 108 R CB 0.588 30.959 30.300 0.118 0.000 1.049 108 R HN -0.049 nan 8.270 nan 0.000 0.508 109 L N 3.389 124.674 121.223 0.104 0.000 2.534 109 L HA -0.041 4.298 4.340 -0.001 0.000 0.271 109 L C 0.741 177.641 176.870 0.050 0.000 1.178 109 L CA 0.823 55.699 54.840 0.060 0.000 0.907 109 L CB 0.314 42.386 42.059 0.021 0.000 1.164 109 L HN 0.636 nan 8.230 nan 0.000 0.482 110 L N 4.051 125.306 121.223 0.054 0.000 2.221 110 L HA 0.298 4.637 4.340 -0.001 0.000 0.202 110 L C 0.832 177.702 176.870 -0.001 0.000 1.074 110 L CA 0.109 54.971 54.840 0.037 0.000 0.795 110 L CB -0.035 42.059 42.059 0.059 0.000 0.960 110 L HN 0.667 nan 8.230 nan 0.000 0.458 111 R N -0.547 119.950 120.500 -0.005 0.000 2.633 111 R HA 0.440 4.779 4.340 -0.001 0.000 0.255 111 R C -1.091 175.131 176.300 -0.129 0.000 1.106 111 R CA -0.289 55.731 56.100 -0.133 0.000 0.959 111 R CB 1.529 31.690 30.300 -0.232 0.000 1.259 111 R HN 0.026 nan 8.270 nan 0.000 0.453 112 G N 2.024 110.698 108.800 -0.210 0.000 2.434 112 G HA2 0.591 4.550 3.960 -0.001 0.000 0.330 112 G HA3 0.591 4.550 3.960 -0.001 0.000 0.330 112 G C -1.628 173.106 174.900 -0.277 0.000 1.155 112 G CA -0.243 44.803 45.100 -0.091 0.000 0.917 112 G HN 0.379 nan 8.290 nan 0.000 0.493 113 Y N -0.627 119.717 120.300 0.074 0.000 2.457 113 Y HA 0.592 5.142 4.550 -0.001 0.000 0.343 113 Y C -0.464 175.472 175.900 0.060 0.000 0.994 113 Y CA -0.895 57.242 58.100 0.061 0.000 1.031 113 Y CB 2.782 41.288 38.460 0.077 0.000 1.246 113 Y HN 0.502 nan 8.280 nan 0.000 0.449 114 L N 3.753 125.068 121.223 0.153 0.000 2.555 114 L HA 0.543 4.882 4.340 -0.001 0.000 0.264 114 L C -1.671 175.242 176.870 0.072 0.000 0.972 114 L CA -0.114 54.755 54.840 0.047 0.000 0.876 114 L CB 1.438 43.486 42.059 -0.018 0.000 1.216 114 L HN 0.726 nan 8.230 nan 0.000 0.415 115 Q N 4.251 124.001 119.800 -0.084 0.000 2.331 115 Q HA 0.608 4.947 4.340 -0.001 0.000 0.272 115 Q C -1.677 174.182 176.000 -0.235 0.000 1.062 115 Q CA -0.463 55.346 55.803 0.009 0.000 0.806 115 Q CB 2.860 31.625 28.738 0.046 0.000 1.312 115 Q HN 0.498 nan 8.270 nan 0.000 0.431 116 F N 0.693 120.788 119.950 0.242 0.000 2.532 116 F HA 0.809 5.335 4.527 -0.001 0.000 0.321 116 F C -0.064 175.897 175.800 0.269 0.000 1.089 116 F CA -0.830 57.325 58.000 0.258 0.000 0.926 116 F CB 1.933 41.123 39.000 0.315 0.000 1.168 116 F HN 0.551 nan 8.300 nan 0.000 0.459 117 A N 2.240 125.311 122.820 0.418 0.000 2.386 117 A HA 0.714 5.033 4.320 -0.001 0.000 0.311 117 A C -2.292 175.521 177.584 0.382 0.000 1.068 117 A CA -0.614 51.630 52.037 0.347 0.000 0.743 117 A CB 1.134 20.256 19.000 0.204 0.000 1.258 117 A HN 0.660 nan 8.150 nan 0.000 0.429 118 Y N 1.301 121.703 120.300 0.171 0.000 2.376 118 Y HA 0.448 4.997 4.550 -0.001 0.000 0.340 118 Y C 0.321 176.245 175.900 0.040 0.000 0.965 118 Y CA -0.926 57.212 58.100 0.064 0.000 1.078 118 Y CB 1.217 39.649 38.460 -0.048 0.000 1.193 118 Y HN 0.909 nan 8.280 nan 0.000 0.452 119 E N 3.614 123.545 120.200 -0.448 0.000 2.440 119 E HA -0.246 4.103 4.350 -0.001 0.000 0.246 119 E C 1.085 177.608 176.600 -0.130 0.000 1.165 119 E CA 1.303 57.480 56.400 -0.372 0.000 0.726 119 E CB -1.723 27.665 29.700 -0.520 0.000 1.271 119 E HN 1.300 nan 8.360 nan 0.000 0.397 120 G N 0.078 108.862 108.800 -0.027 0.000 2.162 120 G HA2 -0.396 3.564 3.960 -0.001 0.000 0.260 120 G HA3 -0.396 3.564 3.960 -0.001 0.000 0.260 120 G C 0.264 175.186 174.900 0.037 0.000 0.976 120 G CA 0.855 45.964 45.100 0.015 0.000 0.655 120 G HN 0.579 nan 8.290 nan 0.000 0.533 121 R N -0.248 120.288 120.500 0.060 0.000 2.803 121 R HA 0.629 4.968 4.340 -0.001 0.000 0.276 121 R C -1.124 175.277 176.300 0.168 0.000 0.978 121 R CA -1.071 55.083 56.100 0.091 0.000 0.939 121 R CB 1.257 31.599 30.300 0.070 0.000 1.179 121 R HN -0.041 nan 8.270 nan 0.000 0.472 122 D N 1.405 121.898 120.400 0.154 0.000 2.583 122 D HA -0.103 4.537 4.640 -0.001 0.000 0.232 122 D C -0.283 176.176 176.300 0.264 0.000 1.128 122 D CA 0.697 54.812 54.000 0.191 0.000 0.859 122 D CB 0.345 41.223 40.800 0.130 0.000 1.169 122 D HN 0.579 nan 8.370 nan 0.000 0.481 123 Y N 2.893 123.309 120.300 0.192 0.000 2.740 123 Y HA 0.393 4.942 4.550 -0.001 0.000 0.257 123 Y C 0.131 176.107 175.900 0.127 0.000 1.064 123 Y CA 0.013 58.223 58.100 0.183 0.000 1.351 123 Y CB 0.659 39.258 38.460 0.231 0.000 1.439 123 Y HN 0.419 nan 8.280 nan 0.000 0.488 124 I N 0.817 121.528 120.570 0.235 0.000 2.752 124 I HA 0.665 4.834 4.170 -0.001 0.000 0.295 124 I C -1.770 174.605 176.117 0.430 0.000 1.219 124 I CA -1.006 60.396 61.300 0.170 0.000 1.030 124 I CB 2.052 39.999 38.000 -0.089 0.000 1.259 124 I HN 0.187 nan 8.210 nan 0.000 0.423 125 A N 6.027 129.105 122.820 0.430 0.000 2.475 125 A HA 0.703 5.023 4.320 -0.001 0.000 0.301 125 A C -1.802 176.079 177.584 0.494 0.000 1.059 125 A CA -0.542 51.760 52.037 0.441 0.000 0.710 125 A CB 1.731 20.878 19.000 0.245 0.000 1.288 125 A HN 0.613 nan 8.150 nan 0.000 0.408 126 L N 1.986 123.370 121.223 0.270 0.000 2.331 126 L HA 0.329 4.668 4.340 -0.001 0.000 0.278 126 L C 0.008 176.793 176.870 -0.141 0.000 1.106 126 L CA -0.148 54.538 54.840 -0.258 0.000 0.824 126 L CB 0.188 41.981 42.059 -0.443 0.000 1.142 126 L HN 0.708 nan 8.230 nan 0.000 0.443 127 N N 3.088 121.679 118.700 -0.182 0.000 2.354 127 N HA -0.004 4.736 4.740 -0.001 0.000 0.246 127 N C 0.682 176.105 175.510 -0.145 0.000 1.285 127 N CA -0.158 52.826 53.050 -0.110 0.000 0.925 127 N CB 0.431 38.870 38.487 -0.081 0.000 1.174 127 N HN 0.700 nan 8.380 nan 0.000 0.478 128 E N 0.152 120.278 120.200 -0.123 0.000 2.265 128 E HA -0.201 4.148 4.350 -0.001 0.000 0.196 128 E C 0.332 176.855 176.600 -0.127 0.000 0.996 128 E CA 0.939 57.248 56.400 -0.151 0.000 0.832 128 E CB 0.089 29.711 29.700 -0.130 0.000 0.756 128 E HN 0.541 nan 8.360 nan 0.000 0.491 129 D N 0.345 120.681 120.400 -0.106 0.000 2.310 129 D HA -0.202 4.437 4.640 -0.001 0.000 0.212 129 D C 1.127 177.365 176.300 -0.103 0.000 0.965 129 D CA 0.498 54.445 54.000 -0.088 0.000 0.879 129 D CB -0.410 40.348 40.800 -0.069 0.000 0.921 129 D HN 0.366 nan 8.370 nan 0.000 0.510 130 L N -1.538 119.597 121.223 -0.147 0.000 4.040 130 L HA -0.289 4.051 4.340 -0.001 0.000 0.410 130 L C 1.021 177.789 176.870 -0.170 0.000 1.187 130 L CA 0.821 55.562 54.840 -0.165 0.000 0.956 130 L CB -1.626 40.376 42.059 -0.096 0.000 2.022 130 L HN 0.197 nan 8.230 nan 0.000 0.897 131 K N -1.249 119.035 120.400 -0.194 0.000 2.550 131 K HA 0.173 4.493 4.320 -0.001 0.000 0.205 131 K C 0.855 177.340 176.600 -0.193 0.000 1.429 131 K CA 0.947 57.150 56.287 -0.140 0.000 0.997 131 K CB 1.117 33.579 32.500 -0.063 0.000 1.328 131 K HN 0.459 nan 8.250 nan 0.000 0.546 132 T N -1.696 112.715 114.554 -0.239 0.000 2.942 132 T HA 0.553 4.902 4.350 -0.001 0.000 0.289 132 T C -1.066 173.457 174.700 -0.295 0.000 1.044 132 T CA -0.796 61.201 62.100 -0.173 0.000 1.023 132 T CB 1.317 70.168 68.868 -0.027 0.000 1.123 132 T HN 0.084 nan 8.240 nan 0.000 0.512 133 W N 0.250 121.609 121.300 0.098 0.000 2.666 133 W HA 0.567 5.226 4.660 -0.001 0.000 0.334 133 W C -0.329 176.218 176.519 0.046 0.000 1.051 133 W CA -0.716 56.691 57.345 0.103 0.000 1.224 133 W CB 2.108 31.649 29.460 0.135 0.000 1.405 133 W HN 0.603 nan 8.180 nan 0.000 0.513 134 T N 2.596 117.317 114.554 0.278 0.000 2.770 134 T HA 0.632 4.982 4.350 -0.001 0.000 0.283 134 T C -0.217 174.548 174.700 0.109 0.000 0.988 134 T CA -0.455 61.735 62.100 0.150 0.000 0.957 134 T CB 0.826 69.754 68.868 0.100 0.000 0.930 134 T HN 0.477 nan 8.240 nan 0.000 0.443 135 A N 2.072 124.900 122.820 0.012 0.000 2.301 135 A HA 0.765 5.084 4.320 -0.001 0.000 0.312 135 A C 1.207 178.729 177.584 -0.104 0.000 1.182 135 A CA -0.617 51.346 52.037 -0.124 0.000 0.826 135 A CB 0.632 19.514 19.000 -0.196 0.000 1.134 135 A HN 0.946 nan 8.150 nan 0.000 0.501 136 A N 1.603 124.339 122.820 -0.139 0.000 2.132 136 A HA 0.407 4.726 4.320 -0.001 0.000 0.213 136 A C 0.536 178.098 177.584 -0.037 0.000 1.154 136 A CA 1.435 53.444 52.037 -0.047 0.000 0.753 136 A CB -0.253 18.755 19.000 0.015 0.000 0.826 136 A HN 0.981 nan 8.150 nan 0.000 0.469 137 D N -4.117 116.230 120.400 -0.088 0.000 2.779 137 D HA 0.094 4.733 4.640 -0.001 0.000 0.331 137 D C 0.514 176.747 176.300 -0.113 0.000 1.331 137 D CA -0.253 53.720 54.000 -0.044 0.000 0.866 137 D CB -0.187 40.649 40.800 0.059 0.000 1.409 137 D HN -0.082 nan 8.370 nan 0.000 0.486 138 M N 0.227 119.773 119.600 -0.090 0.000 2.200 138 M HA 0.079 4.559 4.480 -0.001 0.000 0.265 138 M C 1.727 177.885 176.300 -0.236 0.000 1.066 138 M CA 1.999 57.217 55.300 -0.138 0.000 1.127 138 M CB -0.232 32.311 32.600 -0.095 0.000 1.379 138 M HN 0.552 nan 8.290 nan 0.000 0.420 139 A N 0.664 123.319 122.820 -0.274 0.000 1.865 139 A HA -0.091 4.229 4.320 -0.001 0.000 0.217 139 A C 2.320 179.614 177.584 -0.483 0.000 1.191 139 A CA 2.030 53.798 52.037 -0.447 0.000 0.623 139 A CB -1.304 17.258 19.000 -0.730 0.000 0.826 139 A HN 0.660 nan 8.150 nan 0.000 0.444 140 A N -1.225 121.286 122.820 -0.515 0.000 2.019 140 A HA -0.173 4.146 4.320 -0.001 0.000 0.219 140 A C 2.072 179.303 177.584 -0.587 0.000 1.164 140 A CA 1.990 53.496 52.037 -0.884 0.000 0.644 140 A CB -0.466 17.797 19.000 -1.229 0.000 0.805 140 A HN 0.577 nan 8.150 nan 0.000 0.449 141 Q N 0.107 119.666 119.800 -0.403 0.000 2.226 141 Q HA -0.102 4.237 4.340 -0.001 0.000 0.204 141 Q C 1.635 177.430 176.000 -0.342 0.000 0.975 141 Q CA 1.549 57.169 55.803 -0.307 0.000 0.866 141 Q CB -0.529 28.087 28.738 -0.204 0.000 0.915 141 Q HN 0.753 nan 8.270 nan 0.000 0.440 142 I N -0.698 119.613 120.570 -0.432 0.000 2.127 142 I HA -0.325 3.844 4.170 -0.001 0.000 0.241 142 I C 2.059 177.884 176.117 -0.486 0.000 1.075 142 I CA 1.651 62.671 61.300 -0.467 0.000 1.334 142 I CB -0.767 36.819 38.000 -0.690 0.000 1.040 142 I HN 0.181 nan 8.210 nan 0.000 0.405 143 T N 0.394 114.580 114.554 -0.614 0.000 2.720 143 T HA -0.246 4.103 4.350 -0.001 0.000 0.268 143 T C 2.003 176.175 174.700 -0.879 0.000 1.037 143 T CA 1.671 63.295 62.100 -0.794 0.000 1.144 143 T CB -0.361 67.993 68.868 -0.857 0.000 0.864 143 T HN 0.327 nan 8.240 nan 0.000 0.444 144 R N 0.658 120.780 120.500 -0.630 0.000 2.081 144 R HA -0.075 4.264 4.340 -0.001 0.000 0.235 144 R C 2.495 178.678 176.300 -0.196 0.000 1.131 144 R CA 1.153 57.010 56.100 -0.404 0.000 0.960 144 R CB -0.004 30.176 30.300 -0.201 0.000 0.856 144 R HN 0.147 nan 8.270 nan 0.000 0.436 145 R N 0.886 121.277 120.500 -0.182 0.000 2.092 145 R HA -0.109 4.231 4.340 -0.001 0.000 0.231 145 R C 2.171 178.451 176.300 -0.034 0.000 1.119 145 R CA 1.327 57.380 56.100 -0.079 0.000 0.970 145 R CB -0.528 29.718 30.300 -0.090 0.000 0.864 145 R HN 0.325 nan 8.270 nan 0.000 0.440 146 K N -0.267 120.084 120.400 -0.081 0.000 2.026 146 K HA -0.166 4.153 4.320 -0.001 0.000 0.208 146 K C 1.775 178.508 176.600 0.223 0.000 1.048 146 K CA 1.377 57.685 56.287 0.036 0.000 0.929 146 K CB -0.075 32.417 32.500 -0.014 0.000 0.713 146 K HN 0.098 nan 8.250 nan 0.000 0.439 147 W N 1.680 122.900 121.300 -0.133 0.000 2.436 147 W HA 0.008 4.667 4.660 -0.001 0.000 0.284 147 W C 1.833 178.392 176.519 0.068 0.000 1.225 147 W CA 0.454 57.735 57.345 -0.107 0.000 1.271 147 W CB -0.548 28.656 29.460 -0.427 0.000 1.114 147 W HN 0.258 nan 8.180 nan 0.000 0.559 148 E N -0.088 120.296 120.200 0.307 0.000 2.051 148 E HA -0.250 4.100 4.350 -0.001 0.000 0.192 148 E C 2.024 178.737 176.600 0.187 0.000 0.991 148 E CA 1.378 57.947 56.400 0.281 0.000 0.799 148 E CB -0.223 29.602 29.700 0.209 0.000 0.748 148 E HN 0.038 nan 8.360 nan 0.000 0.449 149 Q N 0.134 120.016 119.800 0.138 0.000 2.152 149 Q HA -0.128 4.211 4.340 -0.001 0.000 0.206 149 Q C 2.013 178.070 176.000 0.095 0.000 0.985 149 Q CA 1.814 57.674 55.803 0.096 0.000 0.863 149 Q CB -0.202 28.576 28.738 0.067 0.000 0.904 149 Q HN 0.263 nan 8.270 nan 0.000 0.422 150 S N -2.098 113.672 115.700 0.117 0.000 2.557 150 S HA 0.333 4.803 4.470 -0.001 0.000 0.223 150 S C 1.130 175.781 174.600 0.086 0.000 0.969 150 S CA 0.183 58.432 58.200 0.081 0.000 0.927 150 S CB 0.276 63.512 63.200 0.059 0.000 0.806 150 S HN 0.409 nan 8.310 nan 0.000 0.489 151 G N 1.238 110.122 108.800 0.141 0.000 2.341 151 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.292 151 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.292 151 G C 1.003 176.002 174.900 0.165 0.000 1.021 151 G CA 0.243 45.439 45.100 0.160 0.000 0.905 151 G HN 1.156 nan 8.290 nan 0.000 0.508 152 A N -0.231 122.701 122.820 0.187 0.000 1.948 152 A HA 0.170 4.490 4.320 -0.001 0.000 0.220 152 A C 2.862 180.675 177.584 0.382 0.000 1.177 152 A CA 2.492 54.603 52.037 0.123 0.000 0.636 152 A CB -0.736 18.169 19.000 -0.157 0.000 0.815 152 A HN 1.924 nan 8.150 nan 0.000 0.449 153 A N -0.159 123.021 122.820 0.599 0.000 1.978 153 A HA -0.205 4.114 4.320 -0.001 0.000 0.220 153 A C 1.868 179.592 177.584 0.233 0.000 1.170 153 A CA 1.724 54.035 52.037 0.456 0.000 0.636 153 A CB -0.519 18.566 19.000 0.141 0.000 0.810 153 A HN 0.697 nan 8.150 nan 0.000 0.448 154 E N -1.360 118.936 120.200 0.161 0.000 2.051 154 E HA -0.246 4.104 4.350 -0.001 0.000 0.192 154 E C 1.944 178.582 176.600 0.063 0.000 0.991 154 E CA 1.405 57.859 56.400 0.090 0.000 0.799 154 E CB -0.377 29.368 29.700 0.075 0.000 0.748 154 E HN 0.910 nan 8.360 nan 0.000 0.449 155 H N -0.061 118.961 119.070 -0.080 0.000 2.352 155 H HA -0.201 4.355 4.556 -0.001 0.000 0.299 155 H C 1.597 176.826 175.328 -0.166 0.000 1.097 155 H CA 1.871 57.806 56.048 -0.190 0.000 1.311 155 H CB -0.178 29.364 29.762 -0.366 0.000 1.377 155 H HN 0.169 nan 8.280 nan 0.000 0.504 156 Y N 0.697 120.994 120.300 -0.004 0.000 2.163 156 Y HA -0.102 4.448 4.550 -0.001 0.000 0.288 156 Y C 2.786 178.703 175.900 0.028 0.000 1.136 156 Y CA 1.492 59.591 58.100 -0.002 0.000 1.147 156 Y CB -0.582 37.956 38.460 0.131 0.000 0.987 156 Y HN 0.189 nan 8.280 nan 0.000 0.509 157 K N 0.446 120.935 120.400 0.147 0.000 2.089 157 K HA -0.260 4.059 4.320 -0.001 0.000 0.210 157 K C 2.250 178.868 176.600 0.029 0.000 1.048 157 K CA 1.536 57.859 56.287 0.060 0.000 0.926 157 K CB -0.372 32.143 32.500 0.026 0.000 0.714 157 K HN 0.280 nan 8.250 nan 0.000 0.448 158 A N 0.146 122.971 122.820 0.009 0.000 1.902 158 A HA -0.192 4.128 4.320 -0.001 0.000 0.217 158 A C 2.063 179.643 177.584 -0.006 0.000 1.181 158 A CA 1.516 53.549 52.037 -0.007 0.000 0.623 158 A CB -0.868 18.125 19.000 -0.012 0.000 0.818 158 A HN 0.626 nan 8.150 nan 0.000 0.443 159 Y N 0.476 120.709 120.300 -0.112 0.000 2.133 159 Y HA -0.130 4.420 4.550 -0.001 0.000 0.287 159 Y C 1.909 177.810 175.900 0.002 0.000 1.134 159 Y CA 1.898 59.952 58.100 -0.078 0.000 1.133 159 Y CB -0.354 38.023 38.460 -0.137 0.000 0.987 159 Y HN 0.191 nan 8.280 nan 0.000 0.502 160 L N -0.027 121.148 121.223 -0.081 0.000 2.093 160 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 160 L C 2.223 179.004 176.870 -0.148 0.000 1.085 160 L CA 1.734 56.494 54.840 -0.134 0.000 0.755 160 L CB -0.438 41.660 42.059 0.065 0.000 0.904 160 L HN 0.269 nan 8.230 nan 0.000 0.435 161 E N -0.589 119.554 120.200 -0.095 0.000 2.299 161 E HA -0.028 4.322 4.350 -0.001 0.000 0.193 161 E C 1.807 178.351 176.600 -0.093 0.000 0.998 161 E CA 0.571 56.926 56.400 -0.074 0.000 0.851 161 E CB 0.143 29.820 29.700 -0.039 0.000 0.795 161 E HN 0.512 nan 8.360 nan 0.000 0.492 162 G N 0.855 109.585 108.800 -0.117 0.000 2.543 162 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.221 162 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.221 162 G C 1.121 175.952 174.900 -0.115 0.000 1.902 162 G CA -0.162 44.884 45.100 -0.091 0.000 0.838 162 G HN 0.012 nan 8.290 nan 0.000 0.650 163 E N -0.577 119.564 120.200 -0.099 0.000 2.160 163 E HA -0.150 4.200 4.350 -0.001 0.000 0.195 163 E C 2.429 178.992 176.600 -0.063 0.000 0.991 163 E CA 0.856 57.282 56.400 0.043 0.000 0.810 163 E CB -0.194 29.591 29.700 0.141 0.000 0.742 163 E HN 0.337 nan 8.360 nan 0.000 0.466 164 c N 0.143 118.463 118.600 -0.468 0.000 2.432 164 c HA -0.109 4.460 4.570 -0.001 0.000 0.277 164 c C 2.652 176.652 174.090 -0.151 0.000 1.249 164 c CA 0.680 56.799 56.329 -0.349 0.000 1.725 164 c CB -0.732 41.488 42.510 -0.483 0.000 2.028 164 c HN 0.196 nan 8.230 nan 0.000 0.477 165 V N 1.083 120.862 119.914 -0.224 0.000 2.307 165 V HA -0.122 3.997 4.120 -0.001 0.000 0.245 165 V C 2.675 178.417 176.094 -0.585 0.000 1.045 165 V CA 2.099 64.188 62.300 -0.351 0.000 1.024 165 V CB -0.714 30.949 31.823 -0.268 0.000 0.651 165 V HN 0.508 nan 8.190 nan 0.000 0.449 166 E N -0.781 119.201 120.200 -0.362 0.000 2.047 166 E HA -0.214 4.135 4.350 -0.001 0.000 0.191 166 E C 2.010 178.380 176.600 -0.382 0.000 0.987 166 E CA 1.496 57.689 56.400 -0.345 0.000 0.799 166 E CB -0.379 29.177 29.700 -0.241 0.000 0.752 166 E HN 0.778 nan 8.360 nan 0.000 0.449 167 W N 0.951 122.078 121.300 -0.289 0.000 2.388 167 W HA -0.092 4.568 4.660 -0.001 0.000 0.294 167 W C 2.231 178.339 176.519 -0.685 0.000 1.212 167 W CA 0.193 57.261 57.345 -0.463 0.000 1.271 167 W CB -0.674 28.613 29.460 -0.288 0.000 1.126 167 W HN 0.096 nan 8.180 nan 0.000 0.535 168 L N 0.102 121.225 121.223 -0.168 0.000 2.042 168 L HA -0.234 4.105 4.340 -0.001 0.000 0.210 168 L C 2.218 178.920 176.870 -0.279 0.000 1.076 168 L CA 2.130 56.880 54.840 -0.151 0.000 0.749 168 L CB -1.304 40.679 42.059 -0.126 0.000 0.893 168 L HN 0.163 nan 8.230 nan 0.000 0.432 169 H N -1.163 117.733 119.070 -0.291 0.000 2.319 169 H HA -0.221 4.335 4.556 -0.001 0.000 0.299 169 H C 2.384 177.605 175.328 -0.179 0.000 1.092 169 H CA 1.378 57.292 56.048 -0.223 0.000 1.302 169 H CB -0.041 29.739 29.762 0.031 0.000 1.373 169 H HN 0.309 nan 8.280 nan 0.000 0.497 170 R N 0.543 120.966 120.500 -0.129 0.000 2.096 170 R HA -0.212 4.127 4.340 -0.001 0.000 0.240 170 R C 1.798 178.034 176.300 -0.106 0.000 1.139 170 R CA 1.918 57.909 56.100 -0.183 0.000 0.952 170 R CB -0.265 29.812 30.300 -0.372 0.000 0.854 170 R HN 0.320 nan 8.270 nan 0.000 0.436 171 Y N 0.792 121.072 120.300 -0.034 0.000 2.200 171 Y HA -0.128 4.421 4.550 -0.001 0.000 0.290 171 Y C 2.212 177.795 175.900 -0.527 0.000 1.137 171 Y CA 0.836 58.832 58.100 -0.174 0.000 1.163 171 Y CB -0.686 37.712 38.460 -0.103 0.000 0.988 171 Y HN 0.045 nan 8.280 nan 0.000 0.518 172 L N 0.159 121.161 121.223 -0.368 0.000 2.046 172 L HA -0.252 4.087 4.340 -0.001 0.000 0.208 172 L C 2.564 179.285 176.870 -0.249 0.000 1.077 172 L CA 1.891 56.389 54.840 -0.570 0.000 0.747 172 L CB -0.566 40.714 42.059 -1.298 0.000 0.896 172 L HN 0.174 nan 8.230 nan 0.000 0.432 173 K N 0.390 120.778 120.400 -0.020 0.000 1.985 173 K HA -0.192 4.128 4.320 -0.001 0.000 0.210 173 K C 1.908 178.490 176.600 -0.030 0.000 1.047 173 K CA 1.898 58.249 56.287 0.106 0.000 0.932 173 K CB -0.041 32.541 32.500 0.136 0.000 0.716 173 K HN 0.193 nan 8.250 nan 0.000 0.439 174 N N -0.064 118.600 118.700 -0.059 0.000 2.309 174 N HA -0.074 4.666 4.740 -0.001 0.000 0.182 174 N C 1.420 176.824 175.510 -0.177 0.000 1.018 174 N CA 1.381 54.420 53.050 -0.018 0.000 0.876 174 N CB -0.211 38.369 38.487 0.155 0.000 0.972 174 N HN 0.431 nan 8.380 nan 0.000 0.434 175 G N -0.484 107.929 108.800 -0.644 0.000 3.233 175 G HA2 -0.075 3.885 3.960 -0.001 0.000 0.234 175 G HA3 -0.075 3.885 3.960 -0.001 0.000 0.234 175 G C 1.282 175.861 174.900 -0.535 0.000 1.137 175 G CA -0.191 44.215 45.100 -1.158 0.000 0.763 175 G HN 0.240 nan 8.290 nan 0.000 0.549 176 N N 1.891 120.432 118.700 -0.265 0.000 2.037 176 N HA -0.210 4.530 4.740 -0.001 0.000 0.196 176 N C 2.363 177.846 175.510 -0.045 0.000 1.034 176 N CA 2.300 55.290 53.050 -0.100 0.000 0.861 176 N CB -0.231 38.251 38.487 -0.008 0.000 1.039 176 N HN 0.212 nan 8.380 nan 0.000 0.427 177 A N -0.992 121.814 122.820 -0.023 0.000 1.902 177 A HA -0.103 4.216 4.320 -0.001 0.000 0.217 177 A C 2.366 179.982 177.584 0.053 0.000 1.181 177 A CA 2.132 54.185 52.037 0.028 0.000 0.623 177 A CB -1.246 17.779 19.000 0.042 0.000 0.818 177 A HN 0.467 nan 8.150 nan 0.000 0.443 178 T N 0.848 115.431 114.554 0.048 0.000 2.674 178 T HA -0.115 4.235 4.350 -0.001 0.000 0.265 178 T C 1.832 176.615 174.700 0.138 0.000 1.039 178 T CA 1.651 63.824 62.100 0.122 0.000 1.150 178 T CB -0.491 68.525 68.868 0.247 0.000 0.864 178 T HN 0.412 nan 8.240 nan 0.000 0.427 179 L N 0.255 121.505 121.223 0.045 0.000 2.046 179 L HA -0.041 4.298 4.340 -0.001 0.000 0.208 179 L C 2.376 179.326 176.870 0.133 0.000 1.077 179 L CA 0.794 55.690 54.840 0.093 0.000 0.747 179 L CB -0.754 41.289 42.059 -0.026 0.000 0.896 179 L HN 0.174 nan 8.230 nan 0.000 0.432 180 L N -0.304 120.980 121.223 0.101 0.000 2.353 180 L HA -0.037 4.303 4.340 -0.001 0.000 0.220 180 L C 1.515 178.466 176.870 0.135 0.000 1.133 180 L CA 1.056 55.961 54.840 0.108 0.000 0.798 180 L CB -0.701 41.409 42.059 0.086 0.000 0.922 180 L HN 0.099 nan 8.230 nan 0.000 0.445 181 R N 0.129 120.734 120.500 0.174 0.000 2.623 181 R HA 0.206 4.545 4.340 -0.001 0.000 0.271 181 R C 0.226 176.710 176.300 0.307 0.000 1.043 181 R CA 0.688 56.913 56.100 0.209 0.000 1.083 181 R CB 0.220 30.634 30.300 0.191 0.000 0.974 181 R HN 0.229 nan 8.270 nan 0.000 0.436 182 T N -1.488 113.234 114.554 0.279 0.000 2.896 182 T HA 0.381 4.731 4.350 -0.001 0.000 0.297 182 T C -0.927 173.972 174.700 0.331 0.000 1.108 182 T CA -1.089 61.220 62.100 0.349 0.000 1.004 182 T CB 2.484 71.499 68.868 0.246 0.000 1.159 182 T HN 0.308 nan 8.240 nan 0.000 0.499 183 D N 1.479 122.118 120.400 0.398 0.000 2.593 183 D HA 0.421 5.061 4.640 -0.001 0.000 0.251 183 D C -0.468 175.988 176.300 0.260 0.000 1.140 183 D CA -0.394 53.774 54.000 0.280 0.000 0.855 183 D CB 2.210 43.163 40.800 0.255 0.000 1.267 183 D HN 0.527 nan 8.370 nan 0.000 0.532 184 S N 2.716 118.527 115.700 0.186 0.000 2.564 184 S HA 0.281 4.751 4.470 -0.001 0.000 0.278 184 S C -2.124 172.535 174.600 0.099 0.000 1.333 184 S CA -0.890 57.390 58.200 0.133 0.000 1.048 184 S CB 0.741 64.009 63.200 0.113 0.000 0.900 184 S HN 0.323 nan 8.310 nan 0.000 0.505 185 P HA 0.177 nan 4.420 nan 0.000 0.269 185 P C -0.884 176.481 177.300 0.109 0.000 1.209 185 P CA -0.248 62.921 63.100 0.116 0.000 0.776 185 P CB 0.421 32.086 31.700 -0.059 0.000 0.876 186 K N 1.302 121.797 120.400 0.158 0.000 2.206 186 K HA 0.699 5.018 4.320 -0.001 0.000 0.264 186 K C -0.321 176.395 176.600 0.193 0.000 0.967 186 K CA -0.664 55.707 56.287 0.140 0.000 0.844 186 K CB 1.937 34.512 32.500 0.126 0.000 1.099 186 K HN 0.489 nan 8.250 nan 0.000 0.441 187 A N 2.878 125.797 122.820 0.164 0.000 2.350 187 A HA 0.719 5.039 4.320 -0.001 0.000 0.318 187 A C -1.007 176.731 177.584 0.256 0.000 1.132 187 A CA -0.575 51.571 52.037 0.183 0.000 0.811 187 A CB 1.030 20.073 19.000 0.072 0.000 1.313 187 A HN 0.977 nan 8.150 nan 0.000 0.454 188 H N -1.900 117.281 119.070 0.185 0.000 2.987 188 H HA 0.615 5.170 4.556 -0.001 0.000 0.316 188 H C -2.243 173.280 175.328 0.326 0.000 1.380 188 H CA -0.739 55.421 56.048 0.186 0.000 1.160 188 H CB 0.527 30.352 29.762 0.105 0.000 1.865 188 H HN 0.605 nan 8.280 nan 0.000 0.521 189 V N 1.472 121.626 119.914 0.400 0.000 2.680 189 V HA 0.566 4.685 4.120 -0.001 0.000 0.309 189 V C 0.262 176.686 176.094 0.550 0.000 1.052 189 V CA -0.227 62.354 62.300 0.468 0.000 0.908 189 V CB 1.537 33.673 31.823 0.522 0.000 1.001 189 V HN 1.068 nan 8.190 nan 0.000 0.431 190 T N -0.020 114.784 114.554 0.417 0.000 2.907 190 T HA 0.707 5.057 4.350 -0.001 0.000 0.292 190 T C -1.005 173.499 174.700 -0.328 0.000 1.043 190 T CA -0.694 61.509 62.100 0.172 0.000 1.003 190 T CB 1.860 70.943 68.868 0.359 0.000 1.084 190 T HN 0.861 nan 8.240 nan 0.000 0.483 191 H N 0.666 119.165 119.070 -0.952 0.000 2.538 191 H HA 0.612 5.168 4.556 -0.001 0.000 0.353 191 H C -0.588 174.022 175.328 -1.196 0.000 1.109 191 H CA -0.722 54.654 56.048 -1.120 0.000 1.192 191 H CB 1.152 30.051 29.762 -1.438 0.000 1.555 191 H HN 0.714 nan 8.280 nan 0.000 0.518 201 L N 2.884 123.747 121.223 -0.600 0.000 2.282 201 L HA 0.682 5.021 4.340 -0.001 0.000 0.288 201 L C 0.412 177.128 176.870 -0.256 0.000 1.033 201 L CA -0.617 53.873 54.840 -0.582 0.000 0.807 201 L CB 1.312 42.770 42.059 -1.002 0.000 1.209 201 L HN 0.395 nan 8.230 nan 0.000 0.423 202 R N 2.770 123.309 120.500 0.064 0.000 2.451 202 R HA 0.407 4.747 4.340 -0.001 0.000 0.307 202 R C -1.406 175.083 176.300 0.315 0.000 0.965 202 R CA -0.434 55.737 56.100 0.119 0.000 0.865 202 R CB 1.514 31.691 30.300 -0.205 0.000 1.174 202 R HN 0.692 nan 8.270 nan 0.000 0.455 203 C N 6.583 126.106 119.300 0.373 0.000 2.273 203 C HA 0.577 5.037 4.460 -0.001 0.000 0.328 203 C C -0.994 174.041 174.990 0.075 0.000 1.275 203 C CA -0.650 58.484 59.018 0.193 0.000 1.704 203 C CB -0.490 27.150 27.740 -0.168 0.000 2.326 203 C HN 0.864 nan 8.230 nan 0.000 0.517 204 W N 4.353 125.609 121.300 -0.073 0.000 2.520 204 W HA 0.625 5.284 4.660 -0.001 0.000 0.323 204 W C 0.012 176.555 176.519 0.039 0.000 1.062 204 W CA -0.495 56.858 57.345 0.014 0.000 1.215 204 W CB 1.282 30.616 29.460 -0.211 0.000 1.340 204 W HN 0.917 nan 8.180 nan 0.000 0.516 205 A N 4.329 127.376 122.820 0.378 0.000 2.303 205 A HA 0.898 5.218 4.320 -0.001 0.000 0.320 205 A C -1.307 176.621 177.584 0.573 0.000 1.192 205 A CA -0.622 51.612 52.037 0.328 0.000 0.821 205 A CB 0.463 19.500 19.000 0.060 0.000 1.188 205 A HN 0.699 nan 8.150 nan 0.000 0.492 206 L N 1.540 123.049 121.223 0.477 0.000 2.401 206 L HA 0.702 5.041 4.340 -0.001 0.000 0.266 206 L C 1.032 178.072 176.870 0.282 0.000 0.991 206 L CA -0.216 54.852 54.840 0.380 0.000 0.818 206 L CB 2.167 44.409 42.059 0.306 0.000 1.321 206 L HN 1.221 nan 8.230 nan 0.000 0.413 207 G N 1.905 110.769 108.800 0.107 0.000 2.160 207 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.244 207 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.244 207 G C -0.294 174.667 174.900 0.101 0.000 1.022 207 G CA 0.384 45.514 45.100 0.049 0.000 0.741 207 G HN 0.559 nan 8.290 nan 0.000 0.508 208 F N -1.145 118.865 119.950 0.100 0.000 2.397 208 F HA 0.847 5.373 4.527 -0.001 0.000 0.331 208 F C -0.189 175.799 175.800 0.313 0.000 1.090 208 F CA -2.510 55.512 58.000 0.037 0.000 1.065 208 F CB 1.160 39.962 39.000 -0.330 0.000 1.184 208 F HN 0.174 nan 8.300 nan 0.000 0.499 209 Y N 3.936 124.471 120.300 0.391 0.000 2.441 209 Y HA 0.501 5.050 4.550 -0.001 0.000 0.334 209 Y C -2.857 173.336 175.900 0.489 0.000 1.061 209 Y CA -2.513 55.853 58.100 0.444 0.000 1.032 209 Y CB 2.371 41.007 38.460 0.292 0.000 1.266 209 Y HN 0.520 nan 8.280 nan 0.000 0.441 210 P HA 0.163 nan 4.420 nan 0.000 0.293 210 P C -0.228 177.133 177.300 0.101 0.000 1.298 210 P CA 0.403 63.213 63.100 -0.485 0.000 0.757 210 P CB 0.939 32.329 31.700 -0.517 0.000 1.262 211 A N -1.151 121.513 122.820 -0.261 0.000 2.123 211 A HA -0.002 4.317 4.320 -0.001 0.000 0.214 211 A C 0.725 178.312 177.584 0.006 0.000 1.152 211 A CA 0.567 52.371 52.037 -0.388 0.000 0.728 211 A CB -0.906 17.284 19.000 -1.350 0.000 0.814 211 A HN 0.471 nan 8.150 nan 0.000 0.464 212 D N -0.139 120.232 120.400 -0.049 0.000 2.458 212 D HA 0.369 5.009 4.640 -0.001 0.000 0.243 212 D C -0.556 175.759 176.300 0.026 0.000 1.146 212 D CA 0.885 54.856 54.000 -0.048 0.000 0.877 212 D CB 1.225 41.954 40.800 -0.119 0.000 1.176 212 D HN 0.362 nan 8.370 nan 0.000 0.461 213 I N 0.220 120.782 120.570 -0.013 0.000 2.882 213 I HA 0.103 4.272 4.170 -0.001 0.000 0.298 213 I C -1.402 174.689 176.117 -0.043 0.000 1.462 213 I CA -0.272 61.000 61.300 -0.047 0.000 1.000 213 I CB 2.343 40.133 38.000 -0.349 0.000 1.340 213 I HN 0.150 nan 8.210 nan 0.000 0.462 214 T N 6.777 121.335 114.554 0.007 0.000 2.812 214 T HA 0.625 4.975 4.350 -0.001 0.000 0.282 214 T C -0.816 173.925 174.700 0.068 0.000 0.990 214 T CA -0.467 61.661 62.100 0.047 0.000 0.960 214 T CB 1.203 70.108 68.868 0.061 0.000 0.948 214 T HN 0.310 nan 8.240 nan 0.000 0.438 215 L N 3.587 124.816 121.223 0.010 0.000 2.341 215 L HA 0.733 5.072 4.340 -0.001 0.000 0.278 215 L C 0.300 177.168 176.870 -0.004 0.000 1.005 215 L CA -0.904 53.916 54.840 -0.033 0.000 0.818 215 L CB 1.884 43.901 42.059 -0.071 0.000 1.259 215 L HN 0.751 nan 8.230 nan 0.000 0.418 216 T N -2.497 112.038 114.554 -0.031 0.000 2.893 216 T HA 0.556 4.905 4.350 -0.001 0.000 0.293 216 T C -0.871 173.788 174.700 -0.068 0.000 1.027 216 T CA -0.695 61.420 62.100 0.026 0.000 0.988 216 T CB 1.551 70.482 68.868 0.104 0.000 1.043 216 T HN 0.429 nan 8.240 nan 0.000 0.461 229 E N 2.724 122.972 120.200 0.080 0.000 2.331 229 E HA 0.538 4.887 4.350 -0.001 0.000 0.272 229 E C -1.267 175.395 176.600 0.104 0.000 1.036 229 E CA -0.446 56.008 56.400 0.091 0.000 0.864 229 E CB 1.945 31.724 29.700 0.130 0.000 1.035 229 E HN 0.512 nan 8.360 nan 0.000 0.408 230 L N 3.574 124.771 121.223 -0.042 0.000 2.541 230 L HA 0.195 4.535 4.340 -0.001 0.000 0.266 230 L C -0.891 175.767 176.870 -0.354 0.000 0.966 230 L CA -0.801 53.940 54.840 -0.165 0.000 0.871 230 L CB 1.680 43.697 42.059 -0.070 0.000 1.232 230 L HN 0.369 nan 8.230 nan 0.000 0.408 231 V N 1.044 120.514 119.914 -0.739 0.000 2.924 231 V HA 0.470 4.589 4.120 -0.001 0.000 0.305 231 V C 0.489 176.360 176.094 -0.371 0.000 1.073 231 V CA -0.722 61.177 62.300 -0.668 0.000 1.098 231 V CB 0.683 31.901 31.823 -1.008 0.000 1.000 231 V HN 0.709 nan 8.190 nan 0.000 0.484 232 E N 2.169 122.228 120.200 -0.235 0.000 2.465 232 E HA 0.091 4.440 4.350 -0.001 0.000 0.260 232 E C 0.466 177.009 176.600 -0.095 0.000 0.980 232 E CA 0.374 56.698 56.400 -0.128 0.000 0.927 232 E CB 0.413 30.067 29.700 -0.077 0.000 0.934 232 E HN 0.891 nan 8.360 nan 0.000 0.459 233 T N 4.456 118.992 114.554 -0.030 0.000 2.940 233 T HA 0.169 4.519 4.350 -0.001 0.000 0.309 233 T C 0.625 175.391 174.700 0.111 0.000 1.056 233 T CA 0.169 62.307 62.100 0.063 0.000 1.137 233 T CB 0.273 69.186 68.868 0.076 0.000 0.976 233 T HN 0.386 nan 8.240 nan 0.000 0.547 234 R N 2.658 123.271 120.500 0.188 0.000 2.651 234 R HA 0.513 4.852 4.340 -0.001 0.000 0.278 234 R C -3.366 173.046 176.300 0.185 0.000 1.010 234 R CA -2.366 53.840 56.100 0.176 0.000 0.896 234 R CB 1.522 31.870 30.300 0.081 0.000 1.211 234 R HN 0.278 nan 8.270 nan 0.000 0.456 235 P HA 0.086 nan 4.420 nan 0.000 0.276 235 P C 0.093 177.278 177.300 -0.192 0.000 1.235 235 P CA -0.113 62.825 63.100 -0.271 0.000 0.772 235 P CB 1.652 33.223 31.700 -0.216 0.000 0.871 236 A N 3.401 126.060 122.820 -0.268 0.000 2.066 236 A HA 0.252 4.571 4.320 -0.001 0.000 0.218 236 A C 1.690 179.194 177.584 -0.134 0.000 1.157 236 A CA 1.453 53.401 52.037 -0.148 0.000 0.670 236 A CB -1.192 17.724 19.000 -0.140 0.000 0.804 236 A HN 0.689 nan 8.150 nan 0.000 0.453 237 G N -0.172 108.515 108.800 -0.189 0.000 2.201 237 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.212 237 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.212 237 G C 0.229 175.049 174.900 -0.133 0.000 0.994 237 G CA 0.678 45.696 45.100 -0.137 0.000 0.644 237 G HN 0.790 nan 8.290 nan 0.000 0.508 238 D N -0.102 120.205 120.400 -0.154 0.000 2.463 238 D HA 0.450 5.089 4.640 -0.001 0.000 0.224 238 D C 1.697 177.893 176.300 -0.173 0.000 1.174 238 D CA 0.336 54.256 54.000 -0.133 0.000 0.829 238 D CB -0.264 40.475 40.800 -0.102 0.000 0.993 238 D HN 1.520 nan 8.370 nan 0.000 0.497 239 G N 0.056 108.715 108.800 -0.234 0.000 2.199 239 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.254 239 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.254 239 G C 0.561 175.275 174.900 -0.310 0.000 0.982 239 G CA 0.652 45.592 45.100 -0.266 0.000 0.632 239 G HN 0.830 nan 8.290 nan 0.000 0.529 240 T N -1.770 112.585 114.554 -0.332 0.000 2.923 240 T HA 0.813 5.163 4.350 -0.001 0.000 0.281 240 T C -0.074 174.228 174.700 -0.663 0.000 0.995 240 T CA -0.731 61.196 62.100 -0.288 0.000 0.985 240 T CB 2.110 70.908 68.868 -0.116 0.000 1.114 240 T HN 0.405 nan 8.240 nan 0.000 0.548 241 F N -0.379 119.293 119.950 -0.464 0.000 2.631 241 F HA 0.646 5.172 4.527 -0.001 0.000 0.328 241 F C 0.304 175.533 175.800 -0.950 0.000 1.067 241 F CA -0.974 56.627 58.000 -0.666 0.000 0.969 241 F CB 2.314 40.907 39.000 -0.678 0.000 1.332 241 F HN 0.591 nan 8.300 nan 0.000 0.490 242 Q N 0.830 120.482 119.800 -0.246 0.000 2.416 242 Q HA 0.614 4.953 4.340 -0.001 0.000 0.281 242 Q C -1.521 174.669 176.000 0.316 0.000 1.067 242 Q CA -1.299 54.568 55.803 0.106 0.000 0.809 242 Q CB 3.845 32.708 28.738 0.207 0.000 1.418 242 Q HN 0.520 nan 8.270 nan 0.000 0.411 243 K N 1.297 121.963 120.400 0.443 0.000 2.575 243 K HA 0.539 4.859 4.320 -0.001 0.000 0.279 243 K C -1.944 174.739 176.600 0.138 0.000 0.969 243 K CA -0.609 55.786 56.287 0.180 0.000 0.868 243 K CB 2.037 34.667 32.500 0.217 0.000 1.457 243 K HN 0.759 nan 8.250 nan 0.000 0.426 244 W N 0.698 121.942 121.300 -0.094 0.000 3.062 244 W HA 0.821 5.481 4.660 -0.000 0.000 0.336 244 W C -1.897 174.519 176.519 -0.171 0.000 1.224 244 W CA -1.106 56.081 57.345 -0.264 0.000 1.159 244 W CB 1.281 30.253 29.460 -0.814 0.000 1.454 244 W HN 0.692 nan 8.180 nan 0.000 0.569 245 A N 1.838 124.922 122.820 0.440 0.000 2.475 245 A HA 0.818 5.137 4.320 -0.001 0.000 0.301 245 A C -0.801 177.172 177.584 0.648 0.000 1.059 245 A CA -0.412 51.903 52.037 0.462 0.000 0.710 245 A CB 1.761 20.922 19.000 0.268 0.000 1.288 245 A HN 1.030 nan 8.150 nan 0.000 0.408 246 S N -0.140 115.847 115.700 0.479 0.000 2.618 246 S HA 0.898 5.367 4.470 -0.001 0.000 0.277 246 S C -0.292 174.201 174.600 -0.179 0.000 1.138 246 S CA 0.008 58.272 58.200 0.106 0.000 0.844 246 S CB 1.168 64.378 63.200 0.015 0.000 1.127 246 S HN 2.124 nan 8.310 nan 0.000 0.474 247 V N -2.008 117.616 119.914 -0.484 0.000 3.247 247 V HA 0.864 4.983 4.120 -0.001 0.000 0.310 247 V C -0.973 174.876 176.094 -0.408 0.000 1.409 247 V CA -0.887 61.132 62.300 -0.468 0.000 1.013 247 V CB 0.755 32.161 31.823 -0.695 0.000 1.118 247 V HN 0.888 nan 8.190 nan 0.000 0.480 248 V N 1.126 120.806 119.914 -0.390 0.000 2.628 248 V HA 0.848 4.967 4.120 -0.001 0.000 0.306 248 V C -0.008 175.804 176.094 -0.471 0.000 1.045 248 V CA 0.045 62.143 62.300 -0.337 0.000 0.905 248 V CB 1.281 32.997 31.823 -0.178 0.000 0.997 248 V HN 1.144 nan 8.190 nan 0.000 0.436 256 N N -0.205 118.604 118.700 0.182 0.000 2.461 256 N HA 0.082 4.821 4.740 -0.001 0.000 0.188 256 N C -0.795 174.555 175.510 -0.268 0.000 1.134 256 N CA 0.810 53.807 53.050 -0.089 0.000 0.878 256 N CB 0.372 38.698 38.487 -0.268 0.000 0.972 256 N HN 0.353 nan 8.380 nan 0.000 0.456 260 R N 3.667 123.998 120.500 -0.281 0.000 2.514 260 R HA 0.775 5.114 4.340 -0.001 0.000 0.301 260 R C -1.145 174.965 176.300 -0.317 0.000 0.962 260 R CA -0.623 55.317 56.100 -0.267 0.000 0.882 260 R CB 2.117 32.319 30.300 -0.163 0.000 1.143 260 R HN 0.515 nan 8.270 nan 0.000 0.452 261 V N 4.114 123.766 119.914 -0.436 0.000 2.378 261 V HA 0.316 4.435 4.120 -0.001 0.000 0.288 261 V C -1.098 174.703 176.094 -0.488 0.000 1.016 261 V CA -0.801 61.293 62.300 -0.344 0.000 0.840 261 V CB 0.984 32.670 31.823 -0.228 0.000 0.994 261 V HN 0.630 nan 8.190 nan 0.000 0.431 262 Y N 4.061 124.316 120.300 -0.076 0.000 2.356 262 Y HA 0.634 5.184 4.550 -0.001 0.000 0.334 262 Y C 0.226 176.121 175.900 -0.008 0.000 0.958 262 Y CA -0.281 57.792 58.100 -0.045 0.000 1.196 262 Y CB 0.922 39.346 38.460 -0.059 0.000 1.137 262 Y HN 0.641 nan 8.280 nan 0.000 0.485 263 H N 2.563 121.633 119.070 0.001 0.000 3.086 263 H HA 0.100 4.655 4.556 -0.001 0.000 0.353 263 H C 0.197 175.526 175.328 0.003 0.000 1.134 263 H CA -0.480 55.547 56.048 -0.035 0.000 1.248 263 H CB 1.943 31.643 29.762 -0.103 0.000 1.878 263 H HN 0.894 nan 8.280 nan 0.000 0.527 264 E N 2.084 122.052 120.200 -0.387 0.000 2.409 264 E HA -0.033 4.316 4.350 -0.001 0.000 0.198 264 E C 1.358 177.953 176.600 -0.009 0.000 1.024 264 E CA 1.088 57.381 56.400 -0.179 0.000 0.861 264 E CB 0.052 29.606 29.700 -0.244 0.000 0.788 264 E HN 0.655 nan 8.360 nan 0.000 0.521 265 G N 1.212 110.132 108.800 0.199 0.000 2.464 265 G HA2 -0.012 3.947 3.960 -0.001 0.000 0.217 265 G HA3 -0.012 3.947 3.960 -0.001 0.000 0.217 265 G C 0.665 175.680 174.900 0.191 0.000 1.138 265 G CA -0.049 45.236 45.100 0.308 0.000 0.793 265 G HN 0.125 nan 8.290 nan 0.000 0.539 266 L N 0.900 122.222 121.223 0.164 0.000 2.380 266 L HA 0.213 4.552 4.340 -0.001 0.000 0.273 266 L C -0.911 175.993 176.870 0.057 0.000 1.138 266 L CA -1.572 53.321 54.840 0.089 0.000 0.832 266 L CB 1.271 43.361 42.059 0.053 0.000 1.124 266 L HN -0.040 nan 8.230 nan 0.000 0.454 267 P HA -0.167 nan 4.420 nan 0.000 0.216 267 P C -0.521 176.792 177.300 0.021 0.000 1.154 267 P CA 1.345 64.464 63.100 0.031 0.000 0.865 267 P CB 0.200 31.915 31.700 0.026 0.000 0.789 268 E N -3.353 116.853 120.200 0.010 0.000 2.430 268 E HA 0.451 4.801 4.350 -0.001 0.000 0.279 268 E C -3.115 173.459 176.600 -0.042 0.000 1.003 268 E CA -2.688 53.710 56.400 -0.003 0.000 0.801 268 E CB 0.356 30.053 29.700 -0.005 0.000 1.313 268 E HN -0.265 nan 8.360 nan 0.000 0.459 269 P HA -0.002 nan 4.420 nan 0.000 0.265 269 P C -0.617 176.560 177.300 -0.206 0.000 1.187 269 P CA 0.264 63.213 63.100 -0.251 0.000 0.766 269 P CB 0.345 31.777 31.700 -0.447 0.000 0.820 270 L N 1.801 122.888 121.223 -0.226 0.000 2.395 270 L HA 0.491 4.830 4.340 -0.001 0.000 0.269 270 L C 0.911 177.672 176.870 -0.181 0.000 1.133 270 L CA 0.162 54.909 54.840 -0.155 0.000 0.812 270 L CB 0.778 42.767 42.059 -0.116 0.000 1.125 270 L HN 0.310 nan 8.230 nan 0.000 0.452 271 T N 3.602 118.089 114.554 -0.112 0.000 3.011 271 T HA 0.690 5.040 4.350 -0.001 0.000 0.303 271 T C -1.157 173.513 174.700 -0.050 0.000 0.997 271 T CA -0.461 61.582 62.100 -0.096 0.000 1.007 271 T CB 0.693 69.519 68.868 -0.070 0.000 1.017 271 T HN 0.370 nan 8.240 nan 0.000 0.443 272 L N 2.668 123.861 121.223 -0.049 0.000 2.568 272 L HA 0.916 5.256 4.340 -0.001 0.000 0.257 272 L C -0.768 176.144 176.870 0.070 0.000 1.024 272 L CA -1.164 53.683 54.840 0.012 0.000 0.854 272 L CB 1.154 43.227 42.059 0.024 0.000 1.460 272 L HN 0.669 nan 8.230 nan 0.000 0.409 273 R N -0.385 120.216 120.500 0.168 0.000 2.870 273 R HA 0.367 4.707 4.340 -0.001 0.000 0.262 273 R C -1.122 175.405 176.300 0.379 0.000 1.112 273 R CA -0.715 55.586 56.100 0.335 0.000 0.976 273 R CB 0.442 30.939 30.300 0.330 0.000 1.261 273 R HN 0.969 nan 8.270 nan 0.000 0.453 274 W N 1.772 123.223 121.300 0.252 0.000 2.343 274 W HA 0.053 4.714 4.660 0.001 0.000 0.337 274 W C -1.022 175.576 176.519 0.133 0.000 1.320 274 W CA 0.480 57.940 57.345 0.192 0.000 1.290 274 W CB 0.577 30.149 29.460 0.186 0.000 1.206 274 W HN 0.576 nan 8.180 nan 0.000 0.565 275 E N 5.724 125.569 120.200 -0.592 0.000 2.683 275 E HA 0.234 4.584 4.350 -0.001 0.000 0.224 275 E C -0.064 175.878 176.600 -1.097 0.000 1.046 275 E CA -0.519 55.476 56.400 -0.675 0.000 0.811 275 E CB 0.937 30.480 29.700 -0.263 0.000 1.296 275 E HN 0.206 nan 8.360 nan 0.000 0.421 276 R N 0.000 119.801 120.500 -1.166 0.000 2.786 276 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 276 R CA 0.000 55.736 56.100 -0.607 0.000 0.921 276 R CB 0.000 30.035 30.300 -0.442 0.000 0.687 276 R HN 0.000 nan 8.270 nan 0.000 0.535