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 3h0t_1_A DATA FIRST_RESID 1 DATA SEQUENCE NFMLTQPHSV SESPGKTVTI ScTRSSGSIA SYYVQWYQQR PGSSPTTVIY DATA SEQUENCE EDSQRPSGVP DRFSGSIDSS SNSASLTISG LKTEDEADYY cQSYDSSNVV DATA SEQUENCE FGGGTKLTVL GQPKAAPSVT LFPPSSEELQ ANKATLVcLI SDFYPGAVTV DATA SEQUENCE AWKADSSPVK AGVETTTPSK QSNNKYAASS YLSLTPEQWK SHRSYScQVT DATA SEQUENCE HEGSTVEKTV APTECS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.539 175.510 0.049 0.000 1.280 1 N CA 0.000 53.099 53.050 0.082 0.000 0.885 1 N CB 0.000 38.512 38.487 0.041 0.000 1.341 2 F N 1.503 121.431 119.950 -0.038 0.000 2.682 2 F HA 0.282 4.799 4.527 -0.017 0.000 0.328 2 F C 0.139 175.926 175.800 -0.023 0.000 1.207 2 F CA -0.112 57.866 58.000 -0.037 0.000 1.379 2 F CB 0.263 39.222 39.000 -0.068 0.000 1.100 2 F HN -0.208 nan 8.300 nan 0.000 0.621 3 M N 1.327 120.885 119.600 -0.069 0.000 2.619 3 M HA 0.564 5.033 4.480 -0.018 0.000 0.297 3 M C -1.399 174.927 176.300 0.044 0.000 1.229 3 M CA -0.684 54.539 55.300 -0.127 0.000 0.860 3 M CB 2.515 35.095 32.600 -0.033 0.000 1.741 3 M HN 0.522 nan 8.290 nan 0.000 0.462 4 L N 1.069 122.300 121.223 0.013 0.000 2.349 4 L HA 0.599 4.929 4.340 -0.018 0.000 0.278 4 L C -0.843 176.062 176.870 0.060 0.000 0.996 4 L CA -0.563 54.317 54.840 0.066 0.000 0.825 4 L CB 2.008 44.097 42.059 0.049 0.000 1.243 4 L HN 0.658 nan 8.230 nan 0.000 0.412 5 T N 2.404 116.999 114.554 0.069 0.000 2.792 5 T HA 0.515 4.854 4.350 -0.018 0.000 0.280 5 T C -0.521 174.230 174.700 0.086 0.000 0.990 5 T CA -0.724 61.419 62.100 0.071 0.000 0.960 5 T CB 1.530 70.435 68.868 0.062 0.000 0.939 5 T HN 0.493 nan 8.240 nan 0.000 0.439 6 Q N 2.484 122.338 119.800 0.090 0.000 2.387 6 Q HA 0.524 4.854 4.340 -0.018 0.000 0.273 6 Q C -2.584 173.465 176.000 0.081 0.000 1.089 6 Q CA -2.543 53.324 55.803 0.106 0.000 0.824 6 Q CB 1.271 30.086 28.738 0.129 0.000 1.367 6 Q HN 0.381 nan 8.270 nan 0.000 0.443 7 P HA -0.114 nan 4.420 nan 0.000 0.268 7 P C -0.165 177.176 177.300 0.069 0.000 1.208 7 P CA 0.395 63.532 63.100 0.062 0.000 0.777 7 P CB 0.845 32.567 31.700 0.036 0.000 0.875 8 H N 1.073 120.134 119.070 -0.015 0.000 2.357 8 H HA -0.028 4.517 4.556 -0.018 0.000 0.301 8 H C 0.675 175.981 175.328 -0.036 0.000 1.082 8 H CA 1.656 57.690 56.048 -0.024 0.000 1.342 8 H CB 0.274 30.019 29.762 -0.028 0.000 1.389 8 H HN 0.541 nan 8.280 nan 0.000 0.511 9 S N -1.185 114.509 115.700 -0.010 0.000 2.625 9 S HA 0.627 5.086 4.470 -0.018 0.000 0.271 9 S C -1.497 173.077 174.600 -0.043 0.000 1.161 9 S CA -0.530 57.627 58.200 -0.071 0.000 0.820 9 S CB 2.187 65.343 63.200 -0.074 0.000 1.137 9 S HN 0.045 nan 8.310 nan 0.000 0.470 10 V N 1.433 121.313 119.914 -0.056 0.000 3.000 10 V HA 0.830 4.939 4.120 -0.018 0.000 0.300 10 V C -0.914 175.143 176.094 -0.062 0.000 1.251 10 V CA 0.001 62.269 62.300 -0.054 0.000 0.972 10 V CB 2.149 33.940 31.823 -0.052 0.000 1.065 10 V HN 1.456 nan 8.190 nan 0.000 0.431 11 S N 3.007 118.670 115.700 -0.061 0.000 2.564 11 S HA 0.985 5.445 4.470 -0.018 0.000 0.274 11 S C -1.283 173.296 174.600 -0.036 0.000 1.124 11 S CA -0.635 57.533 58.200 -0.054 0.000 0.869 11 S CB 2.846 66.000 63.200 -0.077 0.000 1.105 11 S HN 0.861 nan 8.310 nan 0.000 0.472 12 E N 0.144 120.334 120.200 -0.018 0.000 2.388 12 E HA 0.528 4.867 4.350 -0.018 0.000 0.281 12 E C -1.341 175.262 176.600 0.005 0.000 1.046 12 E CA -0.285 56.105 56.400 -0.017 0.000 0.825 12 E CB 2.107 31.780 29.700 -0.046 0.000 1.243 12 E HN 0.654 nan 8.360 nan 0.000 0.438 13 S N 3.123 118.828 115.700 0.008 0.000 2.592 13 S HA 0.451 4.911 4.470 -0.018 0.000 0.271 13 S C -2.313 172.291 174.600 0.007 0.000 1.326 13 S CA -0.967 57.245 58.200 0.020 0.000 1.024 13 S CB 0.590 63.800 63.200 0.017 0.000 0.921 13 S HN 0.340 nan 8.310 nan 0.000 0.527 14 P HA 0.154 nan 4.420 nan 0.000 0.265 14 P C 0.845 178.142 177.300 -0.005 0.000 1.193 14 P CA 0.683 63.788 63.100 0.008 0.000 0.765 14 P CB 0.279 31.991 31.700 0.020 0.000 0.823 15 G N 2.326 111.116 108.800 -0.017 0.000 2.299 15 G HA2 -0.221 3.728 3.960 -0.018 0.000 0.237 15 G HA3 -0.221 3.728 3.960 -0.018 0.000 0.237 15 G C 0.238 175.116 174.900 -0.037 0.000 1.027 15 G CA 0.017 45.103 45.100 -0.023 0.000 0.619 15 G HN 0.579 nan 8.290 nan 0.000 0.513 16 K N 0.521 120.897 120.400 -0.040 0.000 2.155 16 K HA 0.583 4.892 4.320 -0.018 0.000 0.237 16 K C -0.191 176.362 176.600 -0.078 0.000 1.040 16 K CA 0.035 56.292 56.287 -0.050 0.000 0.912 16 K CB 0.458 32.934 32.500 -0.039 0.000 1.137 16 K HN 0.094 nan 8.250 nan 0.000 0.498 17 T N 0.780 115.285 114.554 -0.083 0.000 2.824 17 T HA 0.362 4.701 4.350 -0.018 0.000 0.280 17 T C -1.063 173.566 174.700 -0.119 0.000 0.995 17 T CA -0.685 61.348 62.100 -0.112 0.000 1.009 17 T CB 1.393 70.202 68.868 -0.098 0.000 0.955 17 T HN 0.279 nan 8.240 nan 0.000 0.452 18 V N 2.854 122.670 119.914 -0.162 0.000 2.876 18 V HA 0.759 4.869 4.120 -0.018 0.000 0.312 18 V C -0.778 175.192 176.094 -0.208 0.000 1.085 18 V CA -0.267 61.934 62.300 -0.164 0.000 0.945 18 V CB 2.603 34.328 31.823 -0.163 0.000 1.017 18 V HN 0.947 nan 8.190 nan 0.000 0.428 19 T N 6.828 121.277 114.554 -0.176 0.000 2.863 19 T HA 0.668 5.007 4.350 -0.018 0.000 0.285 19 T C -0.804 173.791 174.700 -0.176 0.000 1.009 19 T CA -0.206 61.776 62.100 -0.197 0.000 0.989 19 T CB 1.282 70.065 68.868 -0.141 0.000 1.004 19 T HN 0.533 nan 8.240 nan 0.000 0.455 20 I N 2.425 122.858 120.570 -0.229 0.000 2.439 20 I HA 0.357 4.517 4.170 -0.018 0.000 0.285 20 I C 0.122 176.209 176.117 -0.050 0.000 1.021 20 I CA -0.579 60.635 61.300 -0.143 0.000 1.091 20 I CB 1.887 39.764 38.000 -0.205 0.000 1.242 20 I HN 0.518 nan 8.210 nan 0.000 0.439 21 S N 4.153 119.897 115.700 0.074 0.000 2.687 21 S HA 0.494 4.953 4.470 -0.018 0.000 0.283 21 S C -0.627 174.149 174.600 0.293 0.000 1.170 21 S CA -0.635 57.673 58.200 0.179 0.000 1.008 21 S CB 1.959 65.219 63.200 0.098 0.000 1.026 21 S HN 0.765 nan 8.310 nan 0.000 0.541 22 c N 2.706 121.482 118.600 0.293 0.000 2.571 22 c HA 0.594 5.153 4.570 -0.018 0.000 0.343 22 c C -0.302 173.859 174.090 0.119 0.000 1.082 22 c CA -0.430 56.018 56.329 0.198 0.000 1.339 22 c CB -0.544 42.049 42.510 0.139 0.000 1.893 22 c HN 0.833 nan 8.230 nan 0.000 0.445 23 T N 5.236 119.846 114.554 0.093 0.000 2.806 23 T HA 0.396 4.736 4.350 -0.018 0.000 0.290 23 T C -0.079 174.668 174.700 0.078 0.000 0.966 23 T CA -0.119 62.026 62.100 0.074 0.000 1.060 23 T CB 0.757 69.663 68.868 0.063 0.000 0.927 23 T HN 0.802 nan 8.240 nan 0.000 0.485 24 R N 2.105 122.649 120.500 0.073 0.000 2.265 24 R HA 0.311 4.641 4.340 -0.018 0.000 0.319 24 R C 1.589 177.947 176.300 0.096 0.000 1.006 24 R CA -0.279 55.884 56.100 0.105 0.000 0.880 24 R CB 0.595 30.923 30.300 0.048 0.000 1.077 24 R HN 0.807 nan 8.270 nan 0.000 0.454 25 S N 2.169 117.955 115.700 0.143 0.000 2.345 25 S HA -0.070 4.389 4.470 -0.018 0.000 0.220 25 S C 0.624 175.275 174.600 0.084 0.000 1.031 25 S CA 0.884 59.146 58.200 0.105 0.000 0.996 25 S CB -0.120 63.147 63.200 0.111 0.000 0.882 25 S HN 0.647 nan 8.310 nan 0.000 0.445 26 S N -0.656 115.109 115.700 0.108 0.000 2.632 26 S HA 0.767 5.226 4.470 -0.018 0.000 0.289 26 S C 0.127 174.677 174.600 -0.082 0.000 1.115 26 S CA -0.443 57.778 58.200 0.035 0.000 0.889 26 S CB 1.130 64.362 63.200 0.052 0.000 1.116 26 S HN 1.813 nan 8.310 nan 0.000 0.486 27 G N 0.504 109.251 108.800 -0.088 0.000 2.733 27 G HA2 0.128 4.077 3.960 -0.018 0.000 0.686 27 G HA3 0.128 4.077 3.960 -0.018 0.000 0.686 27 G C -0.294 174.563 174.900 -0.071 0.000 1.373 27 G CA -0.378 44.648 45.100 -0.122 0.000 0.838 27 G HN 1.890 nan 8.290 nan 0.000 0.588 28 S N 0.033 115.740 115.700 0.011 0.000 2.465 28 S HA 0.453 4.912 4.470 -0.018 0.000 0.279 28 S C 1.603 176.192 174.600 -0.018 0.000 1.201 28 S CA 0.201 58.387 58.200 -0.024 0.000 1.053 28 S CB 1.128 64.289 63.200 -0.065 0.000 0.953 28 S HN 1.626 nan 8.310 nan 0.000 0.488 29 I N 5.528 126.075 120.570 -0.039 0.000 2.286 29 I HA -0.023 4.136 4.170 -0.018 0.000 0.248 29 I C 2.252 178.331 176.117 -0.063 0.000 1.115 29 I CA 1.999 63.276 61.300 -0.039 0.000 1.392 29 I CB -0.566 37.424 38.000 -0.016 0.000 1.065 29 I HN 0.861 nan 8.210 nan 0.000 0.418 30 A N -1.053 121.712 122.820 -0.090 0.000 2.119 30 A HA -0.078 4.231 4.320 -0.018 0.000 0.217 30 A C 2.301 179.735 177.584 -0.250 0.000 1.153 30 A CA 1.552 53.509 52.037 -0.134 0.000 0.692 30 A CB -0.681 18.256 19.000 -0.105 0.000 0.799 30 A HN 0.476 nan 8.150 nan 0.000 0.458 31 S N -1.462 114.033 115.700 -0.341 0.000 2.496 31 S HA 0.161 4.621 4.470 -0.018 0.000 0.224 31 S C -0.257 173.781 174.600 -0.935 0.000 0.996 31 S CA 0.294 58.095 58.200 -0.666 0.000 0.927 31 S CB -0.231 62.454 63.200 -0.860 0.000 0.774 31 S HN 0.604 nan 8.310 nan 0.000 0.524 32 Y N -0.639 119.425 120.300 -0.393 0.000 2.462 32 Y HA 0.508 5.047 4.550 -0.018 0.000 0.346 32 Y C -0.534 175.106 175.900 -0.433 0.000 0.976 32 Y CA -1.737 56.020 58.100 -0.572 0.000 1.044 32 Y CB 0.609 38.519 38.460 -0.916 0.000 1.230 32 Y HN -0.077 nan 8.280 nan 0.000 0.455 33 Y N 1.217 121.496 120.300 -0.035 0.000 2.497 33 Y HA 0.316 4.856 4.550 -0.018 0.000 0.334 33 Y C 0.112 176.019 175.900 0.012 0.000 1.199 33 Y CA -0.456 57.686 58.100 0.070 0.000 1.425 33 Y CB 0.513 39.113 38.460 0.233 0.000 1.291 33 Y HN 0.261 nan 8.280 nan 0.000 0.562 34 V N 4.575 124.592 119.914 0.172 0.000 2.370 34 V HA 0.315 4.425 4.120 -0.018 0.000 0.283 34 V C -0.432 175.636 176.094 -0.043 0.000 1.023 34 V CA -0.862 61.432 62.300 -0.010 0.000 0.857 34 V CB 1.276 33.068 31.823 -0.051 0.000 0.985 34 V HN 0.633 nan 8.190 nan 0.000 0.443 35 Q N 2.886 122.576 119.800 -0.183 0.000 2.226 35 Q HA 0.578 4.907 4.340 -0.018 0.000 0.256 35 Q C -1.345 174.318 176.000 -0.562 0.000 0.962 35 Q CA -0.121 55.517 55.803 -0.275 0.000 0.887 35 Q CB 2.048 30.586 28.738 -0.333 0.000 1.282 35 Q HN 0.686 nan 8.270 nan 0.000 0.449 36 W N 1.463 122.557 121.300 -0.344 0.000 2.702 36 W HA 0.530 5.179 4.660 -0.018 0.000 0.331 36 W C -1.139 175.191 176.519 -0.314 0.000 1.049 36 W CA -0.423 56.813 57.345 -0.181 0.000 1.230 36 W CB 1.132 30.616 29.460 0.041 0.000 1.408 36 W HN 0.491 nan 8.180 nan 0.000 0.492 37 Y N 1.472 122.102 120.300 0.551 0.000 2.409 37 Y HA 0.372 4.912 4.550 -0.018 0.000 0.343 37 Y C 0.104 176.234 175.900 0.383 0.000 0.973 37 Y CA -1.433 56.905 58.100 0.398 0.000 1.064 37 Y CB 1.790 40.444 38.460 0.324 0.000 1.207 37 Y HN 0.304 nan 8.280 nan 0.000 0.452 38 Q N 2.733 122.744 119.800 0.352 0.000 2.245 38 Q HA 0.422 4.751 4.340 -0.018 0.000 0.256 38 Q C -1.357 174.656 176.000 0.022 0.000 0.942 38 Q CA -0.818 54.986 55.803 0.001 0.000 0.896 38 Q CB 1.590 30.322 28.738 -0.011 0.000 1.272 38 Q HN 0.818 nan 8.270 nan 0.000 0.442 39 Q N 3.773 123.536 119.800 -0.062 0.000 2.350 39 Q HA 0.313 4.642 4.340 -0.018 0.000 0.255 39 Q C -1.311 174.676 176.000 -0.021 0.000 0.951 39 Q CA -0.502 55.309 55.803 0.012 0.000 0.751 39 Q CB 1.255 30.052 28.738 0.098 0.000 1.296 39 Q HN 0.624 nan 8.270 nan 0.000 0.453 40 R N 3.158 123.650 120.500 -0.014 0.000 2.582 40 R HA 0.345 4.674 4.340 -0.018 0.000 0.271 40 R C -2.312 174.004 176.300 0.027 0.000 1.078 40 R CA -1.694 54.411 56.100 0.009 0.000 1.127 40 R CB 0.161 30.474 30.300 0.020 0.000 1.038 40 R HN 0.432 nan 8.270 nan 0.000 0.500 41 P HA 0.014 nan 4.420 nan 0.000 0.267 41 P C 0.482 177.805 177.300 0.039 0.000 1.205 41 P CA 0.556 63.689 63.100 0.054 0.000 0.765 41 P CB 0.579 32.328 31.700 0.083 0.000 0.828 42 G N 1.693 110.511 108.800 0.030 0.000 2.162 42 G HA2 -0.204 3.746 3.960 -0.018 0.000 0.260 42 G HA3 -0.204 3.746 3.960 -0.018 0.000 0.260 42 G C 0.164 175.068 174.900 0.006 0.000 0.976 42 G CA 0.144 45.254 45.100 0.017 0.000 0.655 42 G HN 0.604 nan 8.290 nan 0.000 0.533 43 S N -0.595 115.107 115.700 0.004 0.000 2.638 43 S HA 0.811 5.271 4.470 -0.018 0.000 0.302 43 S C 0.312 174.900 174.600 -0.021 0.000 1.096 43 S CA -0.005 58.191 58.200 -0.006 0.000 0.953 43 S CB 1.909 65.110 63.200 0.002 0.000 1.107 43 S HN 1.354 nan 8.310 nan 0.000 0.503 44 S N 1.117 116.799 115.700 -0.030 0.000 2.603 44 S HA 0.516 4.975 4.470 -0.018 0.000 0.268 44 S C -2.791 171.783 174.600 -0.044 0.000 1.317 44 S CA -1.023 57.145 58.200 -0.052 0.000 1.012 44 S CB -0.416 62.753 63.200 -0.052 0.000 0.926 44 S HN 0.371 nan 8.310 nan 0.000 0.539 45 P HA 0.350 nan 4.420 nan 0.000 0.272 45 P C -0.667 176.647 177.300 0.024 0.000 1.240 45 P CA -0.290 62.794 63.100 -0.028 0.000 0.791 45 P CB 0.363 31.991 31.700 -0.120 0.000 0.978 46 T N 0.384 115.001 114.554 0.106 0.000 2.886 46 T HA 0.342 4.681 4.350 -0.018 0.000 0.292 46 T C -0.596 174.267 174.700 0.271 0.000 1.012 46 T CA -0.496 61.681 62.100 0.128 0.000 0.982 46 T CB 0.827 69.731 68.868 0.060 0.000 1.018 46 T HN 0.175 nan 8.240 nan 0.000 0.451 47 T N 2.534 117.263 114.554 0.293 0.000 2.814 47 T HA 0.240 4.579 4.350 -0.018 0.000 0.297 47 T C 1.708 176.505 174.700 0.162 0.000 0.956 47 T CA -0.430 61.868 62.100 0.331 0.000 1.123 47 T CB 0.686 69.736 68.868 0.303 0.000 0.902 47 T HN 0.572 nan 8.240 nan 0.000 0.528 48 V N 1.039 121.040 119.914 0.145 0.000 3.085 48 V HA 0.452 4.561 4.120 -0.018 0.000 0.245 48 V C 0.373 176.542 176.094 0.125 0.000 1.114 48 V CA 0.358 62.690 62.300 0.053 0.000 1.108 48 V CB 0.095 31.882 31.823 -0.060 0.000 0.798 48 V HN 0.593 nan 8.190 nan 0.000 0.471 49 I N 1.569 122.256 120.570 0.196 0.000 2.569 49 I HA 0.562 4.722 4.170 -0.018 0.000 0.290 49 I C -0.855 175.389 176.117 0.211 0.000 1.088 49 I CA -1.154 60.264 61.300 0.198 0.000 1.047 49 I CB 1.925 40.091 38.000 0.276 0.000 1.237 49 I HN 0.528 nan 8.210 nan 0.000 0.421 50 Y N 2.089 122.413 120.300 0.039 0.000 2.633 50 Y HA 0.628 5.168 4.550 -0.018 0.000 0.339 50 Y C 0.159 176.053 175.900 -0.010 0.000 1.045 50 Y CA -1.278 56.819 58.100 -0.005 0.000 1.098 50 Y CB 0.845 39.291 38.460 -0.023 0.000 1.296 50 Y HN 0.634 nan 8.280 nan 0.000 0.494 51 E N 2.309 122.479 120.200 -0.051 0.000 2.160 51 E HA -0.306 4.033 4.350 -0.018 0.000 0.180 51 E C -0.589 176.034 176.600 0.038 0.000 1.452 51 E CA 1.217 57.494 56.400 -0.206 0.000 0.683 51 E CB -1.275 28.034 29.700 -0.653 0.000 1.072 51 E HN 0.856 nan 8.360 nan 0.000 0.332 52 D N -2.051 118.447 120.400 0.164 0.000 3.031 52 D HA -0.288 4.341 4.640 -0.018 0.000 0.180 52 D C 0.887 177.257 176.300 0.117 0.000 1.571 52 D CA 2.495 56.597 54.000 0.169 0.000 2.057 52 D CB -1.368 39.538 40.800 0.178 0.000 1.356 52 D HN 0.578 nan 8.370 nan 0.000 0.442 53 S N -2.971 112.734 115.700 0.009 0.000 2.702 53 S HA 0.093 4.552 4.470 -0.018 0.000 0.257 53 S C -0.045 174.482 174.600 -0.121 0.000 0.981 53 S CA -0.596 57.593 58.200 -0.019 0.000 1.414 53 S CB 0.557 63.758 63.200 0.002 0.000 1.239 53 S HN 0.061 nan 8.310 nan 0.000 0.676 54 Q N 2.495 122.103 119.800 -0.320 0.000 2.311 54 Q HA 0.266 4.595 4.340 -0.018 0.000 0.272 54 Q C -0.211 175.579 176.000 -0.351 0.000 1.012 54 Q CA 0.580 56.064 55.803 -0.532 0.000 0.891 54 Q CB 0.651 28.578 28.738 -1.350 0.000 1.201 54 Q HN 0.505 nan 8.270 nan 0.000 0.391 55 R N 4.800 125.242 120.500 -0.096 0.000 2.288 55 R HA 0.349 4.678 4.340 -0.018 0.000 0.326 55 R C -2.224 174.179 176.300 0.172 0.000 0.959 55 R CA -1.677 54.458 56.100 0.058 0.000 0.834 55 R CB 0.807 31.136 30.300 0.048 0.000 1.157 55 R HN 0.367 nan 8.270 nan 0.000 0.470 56 P HA -0.063 nan 4.420 nan 0.000 0.269 56 P C -0.449 176.917 177.300 0.111 0.000 1.217 56 P CA -0.139 63.103 63.100 0.236 0.000 0.783 56 P CB 0.699 32.492 31.700 0.155 0.000 0.898 57 S N 0.261 116.009 115.700 0.080 0.000 2.546 57 S HA 0.304 4.763 4.470 -0.018 0.000 0.290 57 S C 1.428 176.047 174.600 0.032 0.000 1.262 57 S CA 1.102 59.332 58.200 0.049 0.000 1.083 57 S CB -1.478 61.743 63.200 0.035 0.000 0.859 57 S HN 0.882 nan 8.310 nan 0.000 0.495 58 G N 3.117 111.934 108.800 0.028 0.000 2.213 58 G HA2 -0.219 3.730 3.960 -0.018 0.000 0.226 58 G HA3 -0.219 3.730 3.960 -0.018 0.000 0.226 58 G C 0.043 174.944 174.900 0.003 0.000 0.992 58 G CA -0.069 45.041 45.100 0.017 0.000 0.632 58 G HN 0.935 nan 8.290 nan 0.000 0.511 59 V N 3.145 123.055 119.914 -0.006 0.000 2.455 59 V HA 0.399 4.509 4.120 -0.018 0.000 0.273 59 V C -1.258 174.852 176.094 0.026 0.000 1.045 59 V CA -1.189 61.072 62.300 -0.065 0.000 0.976 59 V CB 1.082 32.845 31.823 -0.101 0.000 0.993 59 V HN 0.157 nan 8.190 nan 0.000 0.475 60 P HA -0.031 nan 4.420 nan 0.000 0.264 60 P C 0.666 178.103 177.300 0.229 0.000 1.179 60 P CA 0.124 63.337 63.100 0.189 0.000 0.763 60 P CB 0.403 32.286 31.700 0.306 0.000 0.806 61 D N 3.513 123.998 120.400 0.141 0.000 2.371 61 D HA -0.138 4.491 4.640 -0.018 0.000 0.221 61 D C 1.002 177.356 176.300 0.090 0.000 0.986 61 D CA 0.573 54.636 54.000 0.105 0.000 0.899 61 D CB -0.117 40.718 40.800 0.059 0.000 0.902 61 D HN 0.419 nan 8.370 nan 0.000 0.530 62 R N -0.146 120.413 120.500 0.099 0.000 2.200 62 R HA -0.034 4.296 4.340 -0.018 0.000 0.234 62 R C 0.220 176.432 176.300 -0.147 0.000 1.127 62 R CA 0.519 56.599 56.100 -0.034 0.000 0.989 62 R CB -0.266 29.982 30.300 -0.088 0.000 0.869 62 R HN 0.161 nan 8.270 nan 0.000 0.459 63 F N 0.927 120.848 119.950 -0.048 0.000 2.411 63 F HA 0.183 4.699 4.527 -0.018 0.000 0.350 63 F C 0.427 176.176 175.800 -0.085 0.000 1.114 63 F CA -0.420 57.532 58.000 -0.081 0.000 1.135 63 F CB 1.466 40.446 39.000 -0.034 0.000 1.120 63 F HN -0.131 nan 8.300 nan 0.000 0.495 64 S N 1.317 117.011 115.700 -0.009 0.000 2.540 64 S HA 0.853 5.312 4.470 -0.018 0.000 0.275 64 S C -0.530 174.012 174.600 -0.096 0.000 1.123 64 S CA -0.992 57.192 58.200 -0.027 0.000 0.907 64 S CB 1.547 64.724 63.200 -0.038 0.000 1.081 64 S HN 0.840 nan 8.310 nan 0.000 0.476 65 G N 0.706 109.484 108.800 -0.038 0.000 2.434 65 G HA2 0.718 4.667 3.960 -0.018 0.000 0.330 65 G HA3 0.718 4.667 3.960 -0.018 0.000 0.330 65 G C -0.443 174.477 174.900 0.032 0.000 1.155 65 G CA -0.479 44.620 45.100 -0.002 0.000 0.917 65 G HN 1.533 nan 8.290 nan 0.000 0.493 66 S N -0.471 115.272 115.700 0.072 0.000 2.625 66 S HA 0.766 5.225 4.470 -0.018 0.000 0.271 66 S C -1.266 173.395 174.600 0.102 0.000 1.161 66 S CA -0.872 57.364 58.200 0.060 0.000 0.820 66 S CB 1.895 65.103 63.200 0.014 0.000 1.137 66 S HN 0.536 nan 8.310 nan 0.000 0.470 67 I N 1.290 121.900 120.570 0.067 0.000 2.686 67 I HA 0.536 4.696 4.170 -0.018 0.000 0.295 67 I C -1.429 174.709 176.117 0.035 0.000 1.114 67 I CA -0.275 61.063 61.300 0.063 0.000 1.038 67 I CB 2.060 40.087 38.000 0.044 0.000 1.238 67 I HN 0.902 nan 8.210 nan 0.000 0.420 68 D N 2.840 123.260 120.400 0.033 0.000 2.400 68 D HA 0.185 4.814 4.640 -0.018 0.000 0.272 68 D C 0.851 177.156 176.300 0.009 0.000 1.220 68 D CA -0.002 54.009 54.000 0.018 0.000 0.897 68 D CB 1.063 41.877 40.800 0.023 0.000 1.134 68 D HN 0.419 nan 8.370 nan 0.000 0.507 69 S N 1.021 116.718 115.700 -0.004 0.000 2.488 69 S HA -0.164 4.295 4.470 -0.018 0.000 0.246 69 S C 1.766 176.359 174.600 -0.011 0.000 0.992 69 S CA 1.622 59.813 58.200 -0.015 0.000 0.963 69 S CB 0.126 63.309 63.200 -0.029 0.000 0.754 69 S HN 0.490 nan 8.310 nan 0.000 0.519 70 S N 1.091 116.788 115.700 -0.005 0.000 2.325 70 S HA -0.058 4.401 4.470 -0.018 0.000 0.214 70 S C 1.926 176.527 174.600 0.002 0.000 1.031 70 S CA 1.612 59.810 58.200 -0.003 0.000 0.972 70 S CB -0.643 62.556 63.200 -0.003 0.000 0.908 70 S HN 0.688 nan 8.310 nan 0.000 0.453 71 S N 1.204 116.909 115.700 0.008 0.000 2.561 71 S HA 0.137 4.597 4.470 -0.018 0.000 0.225 71 S C 0.730 175.341 174.600 0.019 0.000 0.977 71 S CA 0.703 58.912 58.200 0.015 0.000 0.926 71 S CB -0.720 62.492 63.200 0.019 0.000 0.769 71 S HN 0.687 nan 8.310 nan 0.000 0.533 72 N N 1.147 119.856 118.700 0.014 0.000 2.756 72 N HA -0.173 4.556 4.740 -0.018 0.000 0.248 72 N C -0.880 174.647 175.510 0.028 0.000 1.062 72 N CA 0.836 53.893 53.050 0.012 0.000 0.696 72 N CB -1.516 36.975 38.487 0.007 0.000 0.946 72 N HN 0.789 nan 8.380 nan 0.000 0.548 73 S N -1.591 114.133 115.700 0.040 0.000 2.614 73 S HA 0.842 5.301 4.470 -0.018 0.000 0.275 73 S C -0.156 174.504 174.600 0.101 0.000 1.161 73 S CA -0.313 57.929 58.200 0.071 0.000 0.969 73 S CB 1.765 65.008 63.200 0.073 0.000 1.059 73 S HN 0.641 nan 8.310 nan 0.000 0.482 74 A N 2.602 125.511 122.820 0.148 0.000 2.271 74 A HA 0.887 5.196 4.320 -0.018 0.000 0.288 74 A C 0.163 178.001 177.584 0.423 0.000 1.094 74 A CA -0.622 51.571 52.037 0.259 0.000 0.828 74 A CB 0.690 19.838 19.000 0.247 0.000 1.091 74 A HN 1.105 nan 8.150 nan 0.000 0.493 75 S N -0.535 115.414 115.700 0.416 0.000 2.546 75 S HA 0.517 4.976 4.470 -0.018 0.000 0.272 75 S C -1.388 173.056 174.600 -0.260 0.000 1.140 75 S CA -0.418 57.868 58.200 0.144 0.000 0.920 75 S CB 1.426 64.644 63.200 0.029 0.000 1.083 75 S HN 0.912 nan 8.310 nan 0.000 0.476 76 L N 2.854 123.589 121.223 -0.813 0.000 2.325 76 L HA 0.742 5.071 4.340 -0.018 0.000 0.281 76 L C -0.745 175.757 176.870 -0.614 0.000 1.004 76 L CA 0.364 54.571 54.840 -1.056 0.000 0.823 76 L CB 1.465 42.403 42.059 -1.868 0.000 1.236 76 L HN 0.652 nan 8.230 nan 0.000 0.415 77 T N 6.404 120.700 114.554 -0.428 0.000 2.807 77 T HA 0.668 5.007 4.350 -0.018 0.000 0.279 77 T C -0.361 174.112 174.700 -0.378 0.000 0.993 77 T CA -0.172 61.726 62.100 -0.336 0.000 0.970 77 T CB 1.054 69.790 68.868 -0.219 0.000 0.950 77 T HN 0.444 nan 8.240 nan 0.000 0.441 78 I N 2.829 123.150 120.570 -0.415 0.000 2.466 78 I HA 0.440 4.600 4.170 -0.018 0.000 0.289 78 I C 0.308 176.217 176.117 -0.346 0.000 1.026 78 I CA -0.802 60.183 61.300 -0.525 0.000 1.078 78 I CB 1.997 39.556 38.000 -0.736 0.000 1.249 78 I HN 0.661 nan 8.210 nan 0.000 0.429 79 S N 3.149 118.677 115.700 -0.286 0.000 2.664 79 S HA 0.741 5.201 4.470 -0.018 0.000 0.304 79 S C 0.649 175.158 174.600 -0.152 0.000 1.099 79 S CA -0.215 57.877 58.200 -0.180 0.000 1.003 79 S CB 1.695 64.817 63.200 -0.129 0.000 1.092 79 S HN 1.208 nan 8.310 nan 0.000 0.525 80 G N 0.869 109.609 108.800 -0.101 0.000 2.386 80 G HA2 -0.212 3.737 3.960 -0.018 0.000 0.295 80 G HA3 -0.212 3.737 3.960 -0.018 0.000 0.295 80 G C -0.157 174.698 174.900 -0.074 0.000 0.979 80 G CA 0.146 45.205 45.100 -0.070 0.000 1.193 80 G HN 0.820 nan 8.290 nan 0.000 0.508 81 L N -0.424 120.748 121.223 -0.085 0.000 2.525 81 L HA 0.243 4.573 4.340 -0.018 0.000 0.278 81 L C 1.009 177.864 176.870 -0.024 0.000 1.218 81 L CA 0.671 55.463 54.840 -0.079 0.000 0.878 81 L CB 0.454 42.470 42.059 -0.071 0.000 1.127 81 L HN 0.383 nan 8.230 nan 0.000 0.492 82 K N 0.135 120.537 120.400 0.003 0.000 2.340 82 K HA 0.283 4.592 4.320 -0.018 0.000 0.244 82 K C 0.801 177.440 176.600 0.065 0.000 0.973 82 K CA -0.408 55.902 56.287 0.038 0.000 0.828 82 K CB 1.768 34.299 32.500 0.051 0.000 1.226 82 K HN 0.616 nan 8.250 nan 0.000 0.437 83 T N -1.936 112.659 114.554 0.070 0.000 2.881 83 T HA -0.175 4.164 4.350 -0.018 0.000 0.270 83 T C 1.447 176.211 174.700 0.106 0.000 1.068 83 T CA 1.609 63.761 62.100 0.087 0.000 1.131 83 T CB -0.322 68.594 68.868 0.081 0.000 0.871 83 T HN 0.776 nan 8.240 nan 0.000 0.479 84 E N 1.202 121.465 120.200 0.105 0.000 2.273 84 E HA -0.231 4.108 4.350 -0.018 0.000 0.198 84 E C 1.192 177.899 176.600 0.179 0.000 1.002 84 E CA 1.606 58.081 56.400 0.125 0.000 0.828 84 E CB -0.492 29.279 29.700 0.119 0.000 0.747 84 E HN 0.497 nan 8.360 nan 0.000 0.491 85 D N 1.219 121.743 120.400 0.205 0.000 2.347 85 D HA -0.036 4.593 4.640 -0.018 0.000 0.213 85 D C 0.143 176.639 176.300 0.326 0.000 0.985 85 D CA 0.333 54.525 54.000 0.321 0.000 0.879 85 D CB -0.150 40.774 40.800 0.206 0.000 0.919 85 D HN 0.355 nan 8.370 nan 0.000 0.526 86 E N 0.600 120.926 120.200 0.210 0.000 2.498 86 E HA 0.250 4.590 4.350 -0.018 0.000 0.252 86 E C -0.560 176.128 176.600 0.145 0.000 1.025 86 E CA -0.184 56.325 56.400 0.182 0.000 0.938 86 E CB 0.252 30.040 29.700 0.147 0.000 0.947 86 E HN 0.131 nan 8.360 nan 0.000 0.478 87 A N 4.523 127.414 122.820 0.117 0.000 2.490 87 A HA 0.284 4.593 4.320 -0.018 0.000 0.292 87 A C -1.640 175.864 177.584 -0.134 0.000 1.047 87 A CA -0.969 51.022 52.037 -0.077 0.000 0.632 87 A CB 0.987 19.811 19.000 -0.293 0.000 1.323 87 A HN 0.570 nan 8.150 nan 0.000 0.448 88 D N 0.252 120.548 120.400 -0.173 0.000 2.255 88 D HA 0.578 5.207 4.640 -0.018 0.000 0.249 88 D C -1.321 174.821 176.300 -0.263 0.000 1.078 88 D CA 0.983 54.896 54.000 -0.144 0.000 0.896 88 D CB 0.715 41.489 40.800 -0.044 0.000 1.194 88 D HN 0.350 nan 8.370 nan 0.000 0.429 89 Y N 0.888 121.182 120.300 -0.011 0.000 2.409 89 Y HA 0.379 4.919 4.550 -0.017 0.000 0.343 89 Y C -0.596 175.368 175.900 0.106 0.000 0.973 89 Y CA -0.871 57.353 58.100 0.205 0.000 1.064 89 Y CB 1.426 40.026 38.460 0.233 0.000 1.207 89 Y HN 0.248 nan 8.280 nan 0.000 0.452 90 Y N 1.754 122.377 120.300 0.538 0.000 2.425 90 Y HA 0.525 5.064 4.550 -0.018 0.000 0.344 90 Y C 0.064 176.135 175.900 0.284 0.000 0.969 90 Y CA -1.268 57.081 58.100 0.414 0.000 1.052 90 Y CB 1.450 40.174 38.460 0.440 0.000 1.215 90 Y HN 0.773 nan 8.280 nan 0.000 0.451 91 c N 2.357 120.956 118.600 -0.003 0.000 2.351 91 c HA 0.814 5.373 4.570 -0.018 0.000 0.359 91 c C -0.563 173.401 174.090 -0.211 0.000 1.193 91 c CA -0.471 55.453 56.329 -0.676 0.000 2.270 91 c CB 1.365 43.074 42.510 -1.335 0.000 2.369 91 c HN 0.863 nan 8.230 nan 0.000 0.553 92 Q N 1.605 121.209 119.800 -0.326 0.000 2.353 92 Q HA 0.617 4.946 4.340 -0.018 0.000 0.275 92 Q C -1.119 174.777 176.000 -0.174 0.000 1.029 92 Q CA 0.128 55.778 55.803 -0.256 0.000 0.848 92 Q CB 2.434 30.956 28.738 -0.359 0.000 1.390 92 Q HN 1.062 nan 8.270 nan 0.000 0.401 93 S N 1.726 117.379 115.700 -0.078 0.000 3.070 93 S HA 0.860 5.319 4.470 -0.018 0.000 0.320 93 S C -1.937 172.766 174.600 0.171 0.000 1.215 93 S CA 0.073 58.285 58.200 0.019 0.000 0.956 93 S CB 0.887 64.030 63.200 -0.094 0.000 1.337 93 S HN 0.646 nan 8.310 nan 0.000 0.639 94 Y N -0.003 120.343 120.300 0.077 0.000 2.788 94 Y HA 0.746 5.285 4.550 -0.018 0.000 0.335 94 Y C -1.191 174.468 175.900 -0.403 0.000 1.287 94 Y CA -0.706 57.427 58.100 0.055 0.000 1.068 94 Y CB 0.101 38.580 38.460 0.032 0.000 1.340 94 Y HN 0.742 nan 8.280 nan 0.000 0.449 95 D N -1.253 119.046 120.400 -0.168 0.000 3.076 95 D HA 0.274 4.903 4.640 -0.018 0.000 0.301 95 D C 0.577 176.914 176.300 0.061 0.000 1.260 95 D CA 0.028 53.674 54.000 -0.590 0.000 1.027 95 D CB 0.750 41.125 40.800 -0.708 0.000 1.370 95 D HN 0.551 nan 8.370 nan 0.000 0.602 96 S N -1.419 114.322 115.700 0.069 0.000 2.453 96 S HA -0.012 4.448 4.470 -0.018 0.000 0.231 96 S C 1.162 175.822 174.600 0.100 0.000 1.005 96 S CA 1.539 59.822 58.200 0.138 0.000 0.949 96 S CB -0.419 62.855 63.200 0.124 0.000 0.774 96 S HN 0.404 nan 8.310 nan 0.000 0.510 97 S N 0.441 116.196 115.700 0.090 0.000 2.539 97 S HA 0.375 4.834 4.470 -0.018 0.000 0.226 97 S C -0.019 174.629 174.600 0.079 0.000 1.054 97 S CA -0.476 57.770 58.200 0.077 0.000 0.910 97 S CB 0.179 63.419 63.200 0.067 0.000 0.818 97 S HN 0.589 nan 8.310 nan 0.000 0.490 98 N N -0.188 118.580 118.700 0.114 0.000 2.494 98 N HA 0.494 5.223 4.740 -0.018 0.000 0.270 98 N C -1.713 173.885 175.510 0.147 0.000 1.285 98 N CA -0.585 52.523 53.050 0.096 0.000 0.812 98 N CB 2.144 40.658 38.487 0.045 0.000 1.557 98 N HN -0.168 nan 8.380 nan 0.000 0.487 99 V N 1.587 121.557 119.914 0.093 0.000 2.432 99 V HA 0.443 4.552 4.120 -0.018 0.000 0.275 99 V C -0.442 175.644 176.094 -0.012 0.000 1.043 99 V CA -0.418 61.932 62.300 0.084 0.000 0.925 99 V CB 1.211 33.060 31.823 0.043 0.000 0.985 99 V HN 0.364 nan 8.190 nan 0.000 0.466 100 V N 5.720 125.587 119.914 -0.078 0.000 2.487 100 V HA 0.511 4.620 4.120 -0.018 0.000 0.298 100 V C -0.559 175.444 176.094 -0.151 0.000 1.028 100 V CA -0.582 61.610 62.300 -0.180 0.000 0.860 100 V CB 1.671 33.127 31.823 -0.611 0.000 0.991 100 V HN 0.643 nan 8.190 nan 0.000 0.427 101 F N 2.117 122.055 119.950 -0.019 0.000 2.379 101 F HA 0.681 5.198 4.527 -0.017 0.000 0.332 101 F C 1.225 177.056 175.800 0.052 0.000 1.096 101 F CA -0.090 57.942 58.000 0.054 0.000 1.105 101 F CB 1.095 40.136 39.000 0.069 0.000 1.189 101 F HN 0.595 nan 8.300 nan 0.000 0.515 102 G N 0.385 109.352 108.800 0.280 0.000 2.684 102 G HA2 0.360 4.309 3.960 -0.018 0.000 0.255 102 G HA3 0.360 4.309 3.960 -0.018 0.000 0.255 102 G C 0.958 176.028 174.900 0.283 0.000 1.219 102 G CA -0.233 44.986 45.100 0.198 0.000 0.901 102 G HN 0.921 nan 8.290 nan 0.000 0.548 103 G N -1.471 107.430 108.800 0.169 0.000 2.777 103 G HA2 0.495 4.445 3.960 -0.018 0.000 0.211 103 G HA3 0.495 4.445 3.960 -0.018 0.000 0.211 103 G C 0.925 175.860 174.900 0.059 0.000 1.149 103 G CA 0.892 46.090 45.100 0.164 0.000 0.785 103 G HN 1.966 nan 8.290 nan 0.000 0.536 104 G N -1.725 106.984 108.800 -0.152 0.000 2.675 104 G HA2 0.197 4.146 3.960 -0.018 0.000 0.686 104 G HA3 0.197 4.146 3.960 -0.018 0.000 0.686 104 G C -0.673 174.034 174.900 -0.320 0.000 1.215 104 G CA -0.379 44.309 45.100 -0.687 0.000 0.777 104 G HN 0.613 nan 8.290 nan 0.000 0.638 105 T N 1.676 116.072 114.554 -0.263 0.000 2.881 105 T HA 0.469 4.809 4.350 -0.018 0.000 0.291 105 T C 0.149 174.799 174.700 -0.084 0.000 0.990 105 T CA -0.652 61.382 62.100 -0.111 0.000 0.976 105 T CB 1.606 70.494 68.868 0.033 0.000 0.970 105 T HN 0.707 nan 8.240 nan 0.000 0.438 106 K N 3.433 123.740 120.400 -0.155 0.000 2.349 106 K HA 0.347 4.656 4.320 -0.018 0.000 0.289 106 K C -0.642 175.946 176.600 -0.020 0.000 1.064 106 K CA -0.637 55.592 56.287 -0.097 0.000 0.947 106 K CB 0.310 32.705 32.500 -0.177 0.000 1.007 106 K HN 0.355 nan 8.250 nan 0.000 0.478 107 L N 4.588 125.863 121.223 0.088 0.000 2.265 107 L HA 0.330 4.659 4.340 -0.018 0.000 0.289 107 L C -0.924 175.983 176.870 0.061 0.000 1.033 107 L CA 0.295 55.191 54.840 0.093 0.000 0.814 107 L CB 1.570 43.766 42.059 0.229 0.000 1.203 107 L HN 0.533 nan 8.230 nan 0.000 0.423 108 T N 4.443 118.994 114.554 -0.005 0.000 2.824 108 T HA 0.544 4.883 4.350 -0.018 0.000 0.280 108 T C -0.589 174.129 174.700 0.031 0.000 0.995 108 T CA -0.402 61.692 62.100 -0.010 0.000 1.009 108 T CB 1.593 70.369 68.868 -0.153 0.000 0.955 108 T HN 0.333 nan 8.240 nan 0.000 0.452 109 V N 4.860 124.829 119.914 0.090 0.000 2.311 109 V HA 0.292 4.401 4.120 -0.018 0.000 0.275 109 V C 0.208 176.396 176.094 0.156 0.000 1.022 109 V CA -0.783 61.573 62.300 0.093 0.000 0.830 109 V CB 0.788 32.664 31.823 0.087 0.000 1.012 109 V HN 0.761 nan 8.190 nan 0.000 0.452 110 L N 4.617 125.929 121.223 0.148 0.000 2.597 110 L HA 0.199 4.528 4.340 -0.018 0.000 0.271 110 L C 1.467 178.457 176.870 0.201 0.000 1.157 110 L CA 0.532 55.520 54.840 0.247 0.000 0.928 110 L CB 0.341 42.512 42.059 0.187 0.000 1.216 110 L HN 0.798 nan 8.230 nan 0.000 0.481 111 G N 3.401 112.337 108.800 0.227 0.000 3.159 111 G HA2 0.182 4.131 3.960 -0.018 0.000 0.232 111 G HA3 0.182 4.131 3.960 -0.018 0.000 0.232 111 G C 0.160 175.021 174.900 -0.066 0.000 1.116 111 G CA 0.052 45.185 45.100 0.056 0.000 0.767 111 G HN 0.669 nan 8.290 nan 0.000 0.547 112 Q N -0.757 118.966 119.800 -0.129 0.000 2.687 112 Q HA 0.455 4.784 4.340 -0.018 0.000 0.295 112 Q C -3.269 172.684 176.000 -0.079 0.000 0.920 112 Q CA -1.759 53.925 55.803 -0.197 0.000 0.766 112 Q CB 0.806 29.308 28.738 -0.393 0.000 1.467 112 Q HN -0.119 nan 8.270 nan 0.000 0.415 113 P HA 0.068 nan 4.420 nan 0.000 0.267 113 P C -1.009 176.402 177.300 0.185 0.000 1.200 113 P CA 0.005 63.148 63.100 0.072 0.000 0.772 113 P CB 0.445 32.169 31.700 0.039 0.000 0.855 114 K N 1.374 121.932 120.400 0.263 0.000 2.355 114 K HA 0.534 4.843 4.320 -0.018 0.000 0.270 114 K C -0.196 176.569 176.600 0.274 0.000 1.003 114 K CA -0.119 56.384 56.287 0.360 0.000 0.957 114 K CB 0.549 33.203 32.500 0.257 0.000 0.939 114 K HN 0.500 nan 8.250 nan 0.000 0.482 115 A N 1.383 124.395 122.820 0.321 0.000 2.437 115 A HA 0.576 4.885 4.320 -0.018 0.000 0.293 115 A C -0.831 176.812 177.584 0.099 0.000 1.038 115 A CA -0.781 51.368 52.037 0.188 0.000 0.708 115 A CB 1.426 20.512 19.000 0.143 0.000 1.251 115 A HN 0.721 nan 8.150 nan 0.000 0.409 116 A N 3.663 126.508 122.820 0.041 0.000 2.386 116 A HA 0.694 5.003 4.320 -0.018 0.000 0.248 116 A C -2.240 175.271 177.584 -0.121 0.000 1.082 116 A CA -1.127 50.854 52.037 -0.094 0.000 0.789 116 A CB -0.442 18.567 19.000 0.016 0.000 1.025 116 A HN 0.585 nan 8.150 nan 0.000 0.490 117 P HA 0.161 nan 4.420 nan 0.000 0.271 117 P C -0.376 176.912 177.300 -0.020 0.000 1.218 117 P CA -0.058 63.013 63.100 -0.049 0.000 0.780 117 P CB 0.728 32.288 31.700 -0.234 0.000 0.901 118 S N 0.909 116.629 115.700 0.033 0.000 2.545 118 S HA 0.340 4.799 4.470 -0.018 0.000 0.275 118 S C 0.059 174.652 174.600 -0.012 0.000 1.299 118 S CA -0.424 57.778 58.200 0.003 0.000 1.048 118 S CB 0.325 63.534 63.200 0.015 0.000 0.938 118 S HN 0.196 nan 8.310 nan 0.000 0.496 119 V N 3.512 123.395 119.914 -0.052 0.000 2.588 119 V HA 0.554 4.663 4.120 -0.018 0.000 0.304 119 V C -0.282 175.749 176.094 -0.106 0.000 1.042 119 V CA -0.667 61.584 62.300 -0.081 0.000 0.877 119 V CB 2.189 33.941 31.823 -0.119 0.000 0.996 119 V HN 0.913 nan 8.190 nan 0.000 0.425 120 T N 5.536 120.012 114.554 -0.129 0.000 2.841 120 T HA 0.563 4.902 4.350 -0.018 0.000 0.285 120 T C -0.948 173.586 174.700 -0.276 0.000 0.991 120 T CA -0.380 61.571 62.100 -0.249 0.000 0.966 120 T CB 1.679 70.322 68.868 -0.375 0.000 0.962 120 T HN 0.380 nan 8.240 nan 0.000 0.438 121 L N 3.986 125.047 121.223 -0.269 0.000 2.265 121 L HA 0.642 4.971 4.340 -0.018 0.000 0.289 121 L C -1.536 175.220 176.870 -0.189 0.000 1.033 121 L CA -0.823 53.938 54.840 -0.132 0.000 0.814 121 L CB -0.141 41.889 42.059 -0.047 0.000 1.203 121 L HN 0.540 nan 8.230 nan 0.000 0.423 122 F N 7.003 126.978 119.950 0.042 0.000 2.410 122 F HA 0.561 5.083 4.527 -0.008 0.000 0.349 122 F C -1.696 174.088 175.800 -0.025 0.000 1.117 122 F CA -1.878 56.131 58.000 0.015 0.000 1.104 122 F CB 0.736 39.736 39.000 -0.000 0.000 1.122 122 F HN 0.455 nan 8.300 nan 0.000 0.483 123 P HA 0.135 nan 4.420 nan 0.000 0.273 123 P C -2.603 174.540 177.300 -0.262 0.000 1.250 123 P CA -1.449 61.561 63.100 -0.151 0.000 0.793 123 P CB -0.319 31.383 31.700 0.004 0.000 1.011 124 P HA -0.010 nan 4.420 nan 0.000 0.266 124 P C 0.156 177.315 177.300 -0.235 0.000 1.195 124 P CA 0.337 63.165 63.100 -0.453 0.000 0.768 124 P CB -0.068 31.192 31.700 -0.733 0.000 0.838 125 S N 0.689 116.306 115.700 -0.138 0.000 2.585 125 S HA 0.051 4.511 4.470 -0.018 0.000 0.273 125 S C 1.608 176.179 174.600 -0.049 0.000 1.339 125 S CA 0.012 58.171 58.200 -0.068 0.000 1.028 125 S CB 0.720 63.885 63.200 -0.059 0.000 0.906 125 S HN 0.469 nan 8.310 nan 0.000 0.528 126 S N 1.295 116.992 115.700 -0.005 0.000 2.383 126 S HA -0.187 4.273 4.470 -0.018 0.000 0.229 126 S C 1.618 176.218 174.600 -0.000 0.000 1.030 126 S CA 1.734 59.943 58.200 0.016 0.000 1.002 126 S CB -0.753 62.466 63.200 0.032 0.000 0.829 126 S HN 0.828 nan 8.310 nan 0.000 0.467 127 E N 0.481 120.673 120.200 -0.013 0.000 2.077 127 E HA -0.183 4.156 4.350 -0.018 0.000 0.193 127 E C 2.202 178.785 176.600 -0.028 0.000 0.989 127 E CA 1.329 57.718 56.400 -0.017 0.000 0.800 127 E CB -0.211 29.476 29.700 -0.022 0.000 0.746 127 E HN 0.664 nan 8.360 nan 0.000 0.452 128 E N 0.730 120.903 120.200 -0.046 0.000 2.110 128 E HA -0.178 4.161 4.350 -0.018 0.000 0.193 128 E C 2.113 178.685 176.600 -0.048 0.000 0.988 128 E CA 0.604 56.969 56.400 -0.058 0.000 0.804 128 E CB 0.048 29.695 29.700 -0.088 0.000 0.745 128 E HN 0.235 nan 8.360 nan 0.000 0.458 129 L N 0.680 121.880 121.223 -0.039 0.000 2.131 129 L HA -0.193 4.136 4.340 -0.018 0.000 0.210 129 L C 2.610 179.485 176.870 0.008 0.000 1.092 129 L CA 0.707 55.543 54.840 -0.006 0.000 0.759 129 L CB -0.372 41.705 42.059 0.030 0.000 0.903 129 L HN 0.146 nan 8.230 nan 0.000 0.435 130 Q N 0.070 119.873 119.800 0.004 0.000 2.226 130 Q HA -0.093 4.236 4.340 -0.018 0.000 0.204 130 Q C 2.177 178.176 176.000 -0.002 0.000 0.975 130 Q CA 1.471 57.277 55.803 0.006 0.000 0.866 130 Q CB -0.267 28.473 28.738 0.003 0.000 0.915 130 Q HN 0.499 nan 8.270 nan 0.000 0.440 131 A N 0.771 123.584 122.820 -0.012 0.000 2.259 131 A HA -0.017 4.292 4.320 -0.018 0.000 0.208 131 A C 0.581 178.156 177.584 -0.016 0.000 1.201 131 A CA 0.570 52.597 52.037 -0.017 0.000 0.824 131 A CB -0.393 18.590 19.000 -0.028 0.000 0.838 131 A HN 0.458 nan 8.150 nan 0.000 0.485 132 N N -1.546 117.150 118.700 -0.007 0.000 2.776 132 N HA -0.132 4.598 4.740 -0.018 0.000 0.250 132 N C -0.565 174.939 175.510 -0.010 0.000 1.112 132 N CA 1.286 54.336 53.050 0.000 0.000 0.733 132 N CB -0.775 37.713 38.487 0.001 0.000 1.097 132 N HN 0.506 nan 8.380 nan 0.000 0.558 133 K N -0.593 119.791 120.400 -0.027 0.000 2.409 133 K HA 0.897 5.206 4.320 -0.018 0.000 0.252 133 K C -1.004 175.550 176.600 -0.077 0.000 1.036 133 K CA -0.337 55.922 56.287 -0.047 0.000 0.871 133 K CB 1.890 34.352 32.500 -0.063 0.000 1.374 133 K HN 0.119 nan 8.250 nan 0.000 0.459 134 A N 0.911 123.664 122.820 -0.113 0.000 2.497 134 A HA 0.476 4.786 4.320 -0.018 0.000 0.280 134 A C -1.155 176.280 177.584 -0.249 0.000 1.065 134 A CA -0.527 51.383 52.037 -0.212 0.000 0.781 134 A CB 0.925 19.801 19.000 -0.207 0.000 1.289 134 A HN 0.422 nan 8.150 nan 0.000 0.415 135 T N 3.264 117.669 114.554 -0.249 0.000 2.786 135 T HA 0.531 4.870 4.350 -0.018 0.000 0.283 135 T C -0.245 174.325 174.700 -0.216 0.000 0.992 135 T CA -0.157 61.824 62.100 -0.198 0.000 0.954 135 T CB 0.671 69.474 68.868 -0.109 0.000 0.934 135 T HN 0.480 nan 8.240 nan 0.000 0.440 136 L N 3.579 124.654 121.223 -0.247 0.000 2.290 136 L HA 0.524 4.854 4.340 -0.018 0.000 0.284 136 L C -0.323 176.595 176.870 0.080 0.000 1.078 136 L CA -0.667 54.105 54.840 -0.114 0.000 0.815 136 L CB 1.078 43.060 42.059 -0.129 0.000 1.162 136 L HN 0.342 nan 8.230 nan 0.000 0.435 137 V N 2.892 122.924 119.914 0.196 0.000 2.384 137 V HA 0.204 4.313 4.120 -0.018 0.000 0.287 137 V C -0.355 175.897 176.094 0.264 0.000 1.020 137 V CA -0.611 61.790 62.300 0.168 0.000 0.850 137 V CB 1.630 33.544 31.823 0.151 0.000 0.987 137 V HN 0.851 nan 8.190 nan 0.000 0.436 138 c N 7.853 126.570 118.600 0.196 0.000 2.223 138 c HA 0.672 5.231 4.570 -0.018 0.000 0.324 138 c C -0.209 173.892 174.090 0.017 0.000 1.196 138 c CA -0.720 55.657 56.329 0.079 0.000 1.628 138 c CB -0.303 42.191 42.510 -0.028 0.000 2.229 138 c HN 0.804 nan 8.230 nan 0.000 0.486 139 L N 8.157 129.418 121.223 0.064 0.000 2.276 139 L HA 0.686 5.016 4.340 -0.018 0.000 0.286 139 L C -0.589 176.308 176.870 0.045 0.000 1.061 139 L CA 0.197 55.087 54.840 0.084 0.000 0.807 139 L CB 0.630 42.805 42.059 0.192 0.000 1.177 139 L HN 0.631 nan 8.230 nan 0.000 0.429 140 I N 5.336 125.955 120.570 0.081 0.000 2.411 140 I HA 0.479 4.638 4.170 -0.018 0.000 0.284 140 I C -0.314 175.968 176.117 0.275 0.000 1.012 140 I CA -0.187 61.175 61.300 0.105 0.000 1.119 140 I CB 1.471 39.489 38.000 0.030 0.000 1.261 140 I HN 0.783 nan 8.210 nan 0.000 0.448 141 S N 2.477 118.324 115.700 0.245 0.000 2.599 141 S HA 0.567 5.026 4.470 -0.018 0.000 0.287 141 S C -0.258 174.480 174.600 0.230 0.000 1.105 141 S CA -0.653 57.687 58.200 0.232 0.000 0.899 141 S CB 2.049 65.319 63.200 0.117 0.000 1.100 141 S HN 0.667 nan 8.310 nan 0.000 0.482 142 D N -0.069 120.383 120.400 0.087 0.000 2.723 142 D HA -0.133 4.496 4.640 -0.018 0.000 0.236 142 D C -0.445 175.910 176.300 0.093 0.000 1.138 142 D CA 1.331 55.352 54.000 0.033 0.000 0.676 142 D CB -1.682 39.143 40.800 0.041 0.000 1.069 142 D HN 0.571 nan 8.370 nan 0.000 0.430 143 F N -1.253 118.737 119.950 0.066 0.000 2.497 143 F HA 0.770 5.286 4.527 -0.019 0.000 0.331 143 F C -0.522 175.434 175.800 0.261 0.000 1.060 143 F CA -1.368 56.628 58.000 -0.006 0.000 0.989 143 F CB 1.181 40.005 39.000 -0.294 0.000 1.245 143 F HN -0.065 nan 8.300 nan 0.000 0.486 144 Y N 1.085 121.559 120.300 0.291 0.000 2.357 144 Y HA 0.439 4.978 4.550 -0.019 0.000 0.319 144 Y C -3.136 173.017 175.900 0.422 0.000 1.225 144 Y CA -2.278 56.011 58.100 0.316 0.000 1.095 144 Y CB 2.003 40.580 38.460 0.196 0.000 1.302 144 Y HN 0.421 nan 8.280 nan 0.000 0.429 145 P HA 0.232 nan 4.420 nan 0.000 0.273 145 P C -0.128 177.118 177.300 -0.089 0.000 1.250 145 P CA 0.022 62.792 63.100 -0.551 0.000 0.793 145 P CB 0.788 32.230 31.700 -0.431 0.000 1.011 146 G N 0.057 108.536 108.800 -0.535 0.000 3.636 146 G HA2 0.471 4.420 3.960 -0.018 0.000 0.260 146 G HA3 0.471 4.420 3.960 -0.018 0.000 0.260 146 G C -0.406 174.395 174.900 -0.165 0.000 1.014 146 G CA -0.055 44.617 45.100 -0.713 0.000 1.797 146 G HN 0.594 nan 8.290 nan 0.000 0.637 147 A N 0.669 123.589 122.820 0.167 0.000 2.375 147 A HA 0.762 5.072 4.320 -0.018 0.000 0.295 147 A C -0.414 177.279 177.584 0.182 0.000 1.066 147 A CA -0.527 51.608 52.037 0.164 0.000 0.722 147 A CB 1.527 20.570 19.000 0.072 0.000 1.206 147 A HN 1.188 nan 8.150 nan 0.000 0.435 148 V N -0.751 119.223 119.914 0.099 0.000 3.141 148 V HA 0.924 5.033 4.120 -0.018 0.000 0.312 148 V C -0.286 175.723 176.094 -0.141 0.000 1.157 148 V CA -0.699 61.536 62.300 -0.108 0.000 1.041 148 V CB 1.628 33.229 31.823 -0.370 0.000 1.071 148 V HN 0.686 nan 8.190 nan 0.000 0.441 149 T N 1.460 115.893 114.554 -0.201 0.000 2.812 149 T HA 0.708 5.047 4.350 -0.018 0.000 0.282 149 T C -0.686 173.929 174.700 -0.142 0.000 0.990 149 T CA -0.298 61.681 62.100 -0.202 0.000 0.960 149 T CB 1.449 70.170 68.868 -0.245 0.000 0.948 149 T HN 0.743 nan 8.240 nan 0.000 0.438 150 V N 2.452 122.311 119.914 -0.092 0.000 2.555 150 V HA 0.942 5.051 4.120 -0.018 0.000 0.302 150 V C -0.065 175.997 176.094 -0.054 0.000 1.038 150 V CA -0.778 61.462 62.300 -0.099 0.000 0.887 150 V CB 1.573 33.362 31.823 -0.056 0.000 0.991 150 V HN 1.075 nan 8.190 nan 0.000 0.434 151 A N 3.255 126.006 122.820 -0.116 0.000 2.539 151 A HA 0.905 5.214 4.320 -0.018 0.000 0.296 151 A C -2.064 175.447 177.584 -0.121 0.000 1.073 151 A CA -0.582 51.442 52.037 -0.022 0.000 0.700 151 A CB 1.426 20.411 19.000 -0.024 0.000 1.296 151 A HN 0.755 nan 8.150 nan 0.000 0.405 152 W N 0.670 121.981 121.300 0.019 0.000 2.761 152 W HA 0.683 5.332 4.660 -0.018 0.000 0.340 152 W C -0.064 176.482 176.519 0.044 0.000 1.072 152 W CA -0.189 57.183 57.345 0.044 0.000 1.215 152 W CB 2.255 31.753 29.460 0.062 0.000 1.420 152 W HN 0.624 nan 8.180 nan 0.000 0.519 153 K N 1.577 122.146 120.400 0.281 0.000 2.385 153 K HA 0.862 5.171 4.320 -0.018 0.000 0.248 153 K C -1.060 175.640 176.600 0.167 0.000 0.955 153 K CA -1.145 55.245 56.287 0.171 0.000 0.816 153 K CB 2.220 34.757 32.500 0.061 0.000 1.250 153 K HN 0.403 nan 8.250 nan 0.000 0.434 154 A N 2.455 125.261 122.820 -0.023 0.000 2.304 154 A HA 0.503 4.812 4.320 -0.018 0.000 0.314 154 A C -0.365 177.048 177.584 -0.285 0.000 1.187 154 A CA -0.345 51.444 52.037 -0.413 0.000 0.810 154 A CB 0.374 19.022 19.000 -0.587 0.000 1.183 154 A HN 0.861 nan 8.150 nan 0.000 0.487 155 D N 1.283 121.496 120.400 -0.313 0.000 3.771 155 D HA -0.205 4.424 4.640 -0.018 0.000 0.145 155 D C 1.097 177.355 176.300 -0.069 0.000 0.892 155 D CA 2.229 56.157 54.000 -0.119 0.000 1.080 155 D CB -1.013 39.784 40.800 -0.005 0.000 0.498 155 D HN 0.551 nan 8.370 nan 0.000 0.499 156 S N -0.514 115.168 115.700 -0.030 0.000 2.557 156 S HA 0.274 4.734 4.470 -0.018 0.000 0.223 156 S C 0.088 174.686 174.600 -0.003 0.000 0.969 156 S CA -0.089 58.101 58.200 -0.016 0.000 0.927 156 S CB 0.558 63.751 63.200 -0.011 0.000 0.806 156 S HN 0.294 nan 8.310 nan 0.000 0.489 157 S N 3.403 119.103 115.700 0.000 0.000 2.525 157 S HA 0.472 4.932 4.470 -0.018 0.000 0.290 157 S C -2.691 171.928 174.600 0.032 0.000 1.152 157 S CA -1.273 56.938 58.200 0.018 0.000 1.072 157 S CB 1.116 64.333 63.200 0.029 0.000 1.027 157 S HN 0.049 nan 8.310 nan 0.000 0.500 158 P HA 0.177 nan 4.420 nan 0.000 0.266 158 P C -1.195 176.154 177.300 0.082 0.000 1.195 158 P CA -0.135 63.005 63.100 0.066 0.000 0.768 158 P CB 0.401 32.132 31.700 0.051 0.000 0.838 159 V N 4.831 124.820 119.914 0.125 0.000 2.531 159 V HA 0.275 4.384 4.120 -0.018 0.000 0.301 159 V C 0.806 176.975 176.094 0.124 0.000 1.034 159 V CA -0.327 62.045 62.300 0.120 0.000 0.865 159 V CB 2.093 34.012 31.823 0.159 0.000 0.995 159 V HN 0.515 nan 8.190 nan 0.000 0.424 160 K N 2.170 122.617 120.400 0.078 0.000 2.367 160 K HA 0.380 4.690 4.320 -0.018 0.000 0.198 160 K C 0.892 177.510 176.600 0.030 0.000 1.132 160 K CA 0.557 56.883 56.287 0.065 0.000 0.941 160 K CB 0.780 33.313 32.500 0.055 0.000 1.052 160 K HN 0.712 nan 8.250 nan 0.000 0.507 161 A N 0.778 123.609 122.820 0.019 0.000 2.511 161 A HA 0.415 4.724 4.320 -0.018 0.000 0.242 161 A C 1.046 178.606 177.584 -0.039 0.000 1.069 161 A CA 1.071 53.108 52.037 -0.002 0.000 0.763 161 A CB -0.404 18.602 19.000 0.009 0.000 1.001 161 A HN 0.547 nan 8.150 nan 0.000 0.498 162 G N 0.799 109.568 108.800 -0.052 0.000 2.159 162 G HA2 -0.144 3.805 3.960 -0.018 0.000 0.256 162 G HA3 -0.144 3.805 3.960 -0.018 0.000 0.256 162 G C 0.112 174.924 174.900 -0.147 0.000 0.977 162 G CA 0.166 45.209 45.100 -0.096 0.000 0.652 162 G HN 1.405 nan 8.290 nan 0.000 0.531 163 V N 1.093 120.939 119.914 -0.113 0.000 2.439 163 V HA 0.684 4.793 4.120 -0.018 0.000 0.282 163 V C -0.115 175.982 176.094 0.004 0.000 1.039 163 V CA -0.597 61.634 62.300 -0.114 0.000 0.913 163 V CB 1.728 33.530 31.823 -0.035 0.000 0.983 163 V HN 0.295 nan 8.190 nan 0.000 0.460 164 E N 2.284 122.528 120.200 0.073 0.000 2.293 164 E HA 0.624 4.963 4.350 -0.018 0.000 0.270 164 E C -1.026 175.725 176.600 0.250 0.000 0.879 164 E CA -0.534 55.952 56.400 0.143 0.000 0.756 164 E CB 2.525 32.291 29.700 0.110 0.000 1.208 164 E HN 0.643 nan 8.360 nan 0.000 0.428 165 T N 1.003 115.680 114.554 0.205 0.000 2.916 165 T HA 0.414 4.753 4.350 -0.018 0.000 0.298 165 T C -0.121 174.684 174.700 0.175 0.000 1.031 165 T CA -0.821 61.398 62.100 0.199 0.000 0.993 165 T CB 1.541 70.511 68.868 0.170 0.000 1.045 165 T HN 0.509 nan 8.240 nan 0.000 0.454 166 T N 0.244 114.904 114.554 0.177 0.000 2.899 166 T HA 0.486 4.825 4.350 -0.018 0.000 0.284 166 T C 0.310 175.102 174.700 0.154 0.000 1.004 166 T CA -0.673 61.524 62.100 0.162 0.000 1.043 166 T CB 0.600 69.569 68.868 0.168 0.000 1.013 166 T HN 0.416 nan 8.240 nan 0.000 0.518 167 T N 4.107 118.747 114.554 0.144 0.000 2.851 167 T HA 0.337 4.677 4.350 -0.018 0.000 0.298 167 T C -2.168 172.646 174.700 0.189 0.000 0.977 167 T CA -0.548 61.643 62.100 0.151 0.000 1.126 167 T CB 0.314 69.256 68.868 0.123 0.000 0.916 167 T HN 0.513 nan 8.240 nan 0.000 0.529 168 P HA 0.171 nan 4.420 nan 0.000 0.266 168 P C -0.622 176.884 177.300 0.343 0.000 1.195 168 P CA -0.049 63.251 63.100 0.333 0.000 0.768 168 P CB 0.495 32.432 31.700 0.396 0.000 0.838 169 S N 0.968 116.870 115.700 0.336 0.000 2.638 169 S HA 0.499 4.958 4.470 -0.018 0.000 0.274 169 S C -0.939 173.661 174.600 0.001 0.000 1.157 169 S CA -1.099 57.255 58.200 0.257 0.000 0.826 169 S CB 1.414 64.692 63.200 0.130 0.000 1.139 169 S HN 0.158 nan 8.310 nan 0.000 0.474 170 K N 1.161 121.427 120.400 -0.223 0.000 2.270 170 K HA 0.287 4.596 4.320 -0.018 0.000 0.276 170 K C 0.151 176.593 176.600 -0.263 0.000 1.023 170 K CA -0.241 55.741 56.287 -0.508 0.000 0.955 170 K CB 0.585 32.822 32.500 -0.439 0.000 0.975 170 K HN 0.577 nan 8.250 nan 0.000 0.471 171 Q N 0.236 119.872 119.800 -0.274 0.000 2.185 171 Q HA 0.134 4.463 4.340 -0.018 0.000 0.225 171 Q C 1.070 176.985 176.000 -0.142 0.000 0.983 171 Q CA -0.511 55.198 55.803 -0.157 0.000 0.950 171 Q CB 0.966 29.627 28.738 -0.130 0.000 1.176 171 Q HN 0.542 nan 8.270 nan 0.000 0.510 172 S N 1.447 117.091 115.700 -0.092 0.000 2.402 172 S HA -0.168 4.291 4.470 -0.018 0.000 0.233 172 S C 1.237 175.785 174.600 -0.087 0.000 1.030 172 S CA 1.762 59.916 58.200 -0.077 0.000 1.003 172 S CB -0.325 62.845 63.200 -0.051 0.000 0.813 172 S HN 0.681 nan 8.310 nan 0.000 0.477 173 N N 0.619 119.261 118.700 -0.097 0.000 2.383 173 N HA 0.082 4.811 4.740 -0.018 0.000 0.192 173 N C -0.016 175.415 175.510 -0.132 0.000 1.141 173 N CA 0.436 53.427 53.050 -0.098 0.000 0.851 173 N CB -0.849 37.589 38.487 -0.081 0.000 0.976 173 N HN 0.444 nan 8.380 nan 0.000 0.465 174 N N -1.831 116.767 118.700 -0.170 0.000 2.965 174 N HA -0.187 4.543 4.740 -0.018 0.000 0.232 174 N C -0.797 174.577 175.510 -0.227 0.000 0.913 174 N CA 1.148 54.074 53.050 -0.208 0.000 0.981 174 N CB -0.729 37.671 38.487 -0.146 0.000 1.077 174 N HN 0.393 nan 8.380 nan 0.000 0.589 175 K N -0.268 120.018 120.400 -0.190 0.000 2.155 175 K HA 0.411 4.720 4.320 -0.018 0.000 0.237 175 K C -0.552 175.833 176.600 -0.358 0.000 1.040 175 K CA -0.089 56.139 56.287 -0.099 0.000 0.912 175 K CB 0.429 32.904 32.500 -0.041 0.000 1.137 175 K HN -0.009 nan 8.250 nan 0.000 0.498 176 Y N -0.709 119.334 120.300 -0.430 0.000 2.509 176 Y HA 0.517 5.056 4.550 -0.018 0.000 0.341 176 Y C -0.125 175.302 175.900 -0.787 0.000 1.038 176 Y CA -0.780 56.944 58.100 -0.626 0.000 1.089 176 Y CB 2.159 40.082 38.460 -0.894 0.000 1.241 176 Y HN 0.602 nan 8.280 nan 0.000 0.468 177 A N 1.152 123.874 122.820 -0.163 0.000 2.423 177 A HA 0.992 5.301 4.320 -0.018 0.000 0.304 177 A C -1.318 176.445 177.584 0.299 0.000 1.104 177 A CA -0.276 51.825 52.037 0.106 0.000 0.757 177 A CB 1.320 20.367 19.000 0.079 0.000 1.313 177 A HN 0.939 nan 8.150 nan 0.000 0.423 178 A N 0.087 123.140 122.820 0.389 0.000 2.594 178 A HA 0.918 5.227 4.320 -0.018 0.000 0.291 178 A C -0.342 177.333 177.584 0.151 0.000 1.105 178 A CA 0.119 52.325 52.037 0.281 0.000 0.694 178 A CB 1.243 20.438 19.000 0.325 0.000 1.291 178 A HN 2.269 nan 8.150 nan 0.000 0.410 179 S N -0.369 115.385 115.700 0.091 0.000 2.569 179 S HA 0.887 5.347 4.470 -0.018 0.000 0.280 179 S C -0.555 173.992 174.600 -0.088 0.000 1.111 179 S CA -0.256 57.918 58.200 -0.043 0.000 0.887 179 S CB 1.670 64.814 63.200 -0.093 0.000 1.095 179 S HN 1.830 nan 8.310 nan 0.000 0.476 180 S N 0.312 115.884 115.700 -0.212 0.000 2.579 180 S HA 0.782 5.241 4.470 -0.018 0.000 0.272 180 S C -2.243 172.265 174.600 -0.153 0.000 1.141 180 S CA -0.612 57.576 58.200 -0.019 0.000 0.843 180 S CB 0.988 64.358 63.200 0.283 0.000 1.122 180 S HN 0.701 nan 8.310 nan 0.000 0.468 181 Y N 1.524 121.929 120.300 0.175 0.000 2.457 181 Y HA 0.650 5.190 4.550 -0.017 0.000 0.343 181 Y C -0.829 174.771 175.900 -0.500 0.000 0.994 181 Y CA -0.916 57.129 58.100 -0.092 0.000 1.031 181 Y CB 1.840 40.254 38.460 -0.076 0.000 1.246 181 Y HN 0.519 nan 8.280 nan 0.000 0.449 182 L N 2.950 123.756 121.223 -0.695 0.000 2.318 182 L HA 0.598 4.927 4.340 -0.018 0.000 0.277 182 L C -0.803 175.800 176.870 -0.445 0.000 1.008 182 L CA -0.341 53.967 54.840 -0.887 0.000 0.846 182 L CB 1.107 42.253 42.059 -1.523 0.000 1.220 182 L HN 0.540 nan 8.230 nan 0.000 0.423 183 S N 6.139 121.668 115.700 -0.285 0.000 2.452 183 S HA 0.751 5.210 4.470 -0.018 0.000 0.284 183 S C -0.294 174.209 174.600 -0.162 0.000 1.171 183 S CA -0.403 57.681 58.200 -0.194 0.000 1.064 183 S CB 0.544 63.659 63.200 -0.141 0.000 0.967 183 S HN 0.534 nan 8.310 nan 0.000 0.484 184 L N 1.941 123.079 121.223 -0.140 0.000 2.327 184 L HA 0.601 4.930 4.340 -0.018 0.000 0.258 184 L C 0.535 177.391 176.870 -0.023 0.000 1.024 184 L CA -1.106 53.694 54.840 -0.065 0.000 0.825 184 L CB 2.058 44.081 42.059 -0.060 0.000 1.386 184 L HN 0.581 nan 8.230 nan 0.000 0.417 185 T N -3.192 111.380 114.554 0.030 0.000 2.882 185 T HA 0.261 4.600 4.350 -0.018 0.000 0.287 185 T C -2.112 172.651 174.700 0.105 0.000 1.014 185 T CA -1.678 60.450 62.100 0.047 0.000 1.049 185 T CB 1.246 70.145 68.868 0.053 0.000 1.001 185 T HN 0.327 nan 8.240 nan 0.000 0.525 186 P HA -0.080 nan 4.420 nan 0.000 0.219 186 P C 1.140 178.561 177.300 0.202 0.000 1.146 186 P CA 0.923 64.132 63.100 0.182 0.000 0.808 186 P CB 0.083 31.860 31.700 0.129 0.000 0.779 187 E N -0.270 120.011 120.200 0.135 0.000 2.072 187 E HA -0.165 4.174 4.350 -0.018 0.000 0.191 187 E C 2.140 178.827 176.600 0.145 0.000 0.985 187 E CA 1.176 57.642 56.400 0.110 0.000 0.801 187 E CB -1.040 28.703 29.700 0.072 0.000 0.750 187 E HN 0.377 nan 8.360 nan 0.000 0.452 188 Q N -0.301 119.611 119.800 0.186 0.000 2.061 188 Q HA -0.166 4.164 4.340 -0.018 0.000 0.204 188 Q C 2.008 178.267 176.000 0.432 0.000 0.984 188 Q CA 1.476 57.453 55.803 0.290 0.000 0.846 188 Q CB -0.436 28.453 28.738 0.252 0.000 0.902 188 Q HN 0.496 nan 8.270 nan 0.000 0.421 189 W N 1.741 123.137 121.300 0.161 0.000 2.335 189 W HA -0.243 4.410 4.660 -0.011 0.000 0.311 189 W C 1.125 177.806 176.519 0.269 0.000 1.213 189 W CA 1.397 58.845 57.345 0.172 0.000 1.274 189 W CB 0.027 29.494 29.460 0.010 0.000 1.148 189 W HN 0.046 nan 8.180 nan 0.000 0.498 190 K N 0.318 120.732 120.400 0.024 0.000 2.296 190 K HA -0.040 4.269 4.320 -0.018 0.000 0.200 190 K C 2.111 178.665 176.600 -0.076 0.000 1.048 190 K CA 1.143 57.350 56.287 -0.133 0.000 0.966 190 K CB -0.234 32.250 32.500 -0.026 0.000 0.754 190 K HN -0.120 nan 8.250 nan 0.000 0.466 191 S N -0.042 115.664 115.700 0.010 0.000 2.507 191 S HA -0.040 4.419 4.470 -0.018 0.000 0.235 191 S C -0.051 174.388 174.600 -0.268 0.000 0.988 191 S CA 0.844 58.984 58.200 -0.100 0.000 0.944 191 S CB -0.147 62.996 63.200 -0.095 0.000 0.762 191 S HN 0.319 nan 8.310 nan 0.000 0.526 192 H N -1.470 117.548 119.070 -0.087 0.000 2.834 192 H HA 0.481 5.026 4.556 -0.018 0.000 0.369 192 H C 0.633 175.826 175.328 -0.224 0.000 1.174 192 H CA -0.801 55.142 56.048 -0.175 0.000 1.165 192 H CB 1.071 30.635 29.762 -0.329 0.000 1.820 192 H HN -0.168 nan 8.280 nan 0.000 0.558 193 R N 0.141 120.596 120.500 -0.076 0.000 2.173 193 R HA 0.143 4.472 4.340 -0.018 0.000 0.208 193 R C -0.198 176.027 176.300 -0.124 0.000 1.035 193 R CA 0.708 56.744 56.100 -0.106 0.000 1.004 193 R CB 0.439 30.694 30.300 -0.076 0.000 0.917 193 R HN 0.606 nan 8.270 nan 0.000 0.462 194 S N -2.073 113.520 115.700 -0.178 0.000 2.587 194 S HA 0.491 4.950 4.470 -0.018 0.000 0.269 194 S C -1.517 172.897 174.600 -0.309 0.000 1.154 194 S CA -1.055 57.074 58.200 -0.118 0.000 0.824 194 S CB 1.125 64.301 63.200 -0.040 0.000 1.118 194 S HN 0.036 nan 8.310 nan 0.000 0.462 195 Y N 0.021 120.410 120.300 0.149 0.000 2.512 195 Y HA 0.741 5.282 4.550 -0.015 0.000 0.348 195 Y C -0.012 176.004 175.900 0.192 0.000 0.990 195 Y CA -0.469 57.762 58.100 0.218 0.000 1.033 195 Y CB 2.872 41.570 38.460 0.396 0.000 1.259 195 Y HN 0.871 nan 8.280 nan 0.000 0.461 196 S N 1.025 116.912 115.700 0.312 0.000 2.536 196 S HA 0.462 4.921 4.470 -0.018 0.000 0.287 196 S C -1.541 172.964 174.600 -0.159 0.000 1.101 196 S CA -0.690 57.557 58.200 0.078 0.000 0.950 196 S CB 1.731 64.934 63.200 0.005 0.000 1.056 196 S HN 0.737 nan 8.310 nan 0.000 0.481 197 c N 3.356 121.687 118.600 -0.448 0.000 2.281 197 c HA 0.617 5.176 4.570 -0.018 0.000 0.325 197 c C -0.189 173.620 174.090 -0.469 0.000 1.282 197 c CA -0.247 55.543 56.329 -0.898 0.000 1.640 197 c CB -0.102 41.871 42.510 -0.895 0.000 2.288 197 c HN 0.933 nan 8.230 nan 0.000 0.507 198 Q N 4.499 124.047 119.800 -0.419 0.000 2.316 198 Q HA 0.731 5.061 4.340 -0.018 0.000 0.264 198 Q C -1.620 174.239 176.000 -0.234 0.000 0.987 198 Q CA -0.419 55.235 55.803 -0.249 0.000 0.852 198 Q CB 1.699 30.334 28.738 -0.172 0.000 1.287 198 Q HN 0.690 nan 8.270 nan 0.000 0.448 199 V N 3.172 122.970 119.914 -0.193 0.000 2.577 199 V HA 0.427 4.536 4.120 -0.018 0.000 0.303 199 V C -0.570 175.438 176.094 -0.144 0.000 1.042 199 V CA -0.635 61.551 62.300 -0.190 0.000 0.872 199 V CB 2.162 33.851 31.823 -0.223 0.000 0.998 199 V HN 0.844 nan 8.190 nan 0.000 0.423 200 T N 3.605 118.079 114.554 -0.133 0.000 2.824 200 T HA 0.618 4.957 4.350 -0.018 0.000 0.280 200 T C -1.051 173.612 174.700 -0.061 0.000 0.995 200 T CA -0.333 61.713 62.100 -0.091 0.000 1.009 200 T CB 0.853 69.659 68.868 -0.103 0.000 0.955 200 T HN 0.854 nan 8.240 nan 0.000 0.452 201 H N 1.646 120.634 119.070 -0.136 0.000 2.966 201 H HA 0.317 4.862 4.556 -0.017 0.000 0.347 201 H C -0.298 174.994 175.328 -0.059 0.000 1.048 201 H CA -0.355 55.623 56.048 -0.118 0.000 1.295 201 H CB 0.712 30.392 29.762 -0.136 0.000 1.744 201 H HN 0.569 nan 8.280 nan 0.000 0.513 202 E N 3.763 123.701 120.200 -0.436 0.000 2.440 202 E HA -0.215 4.124 4.350 -0.018 0.000 0.246 202 E C 0.847 177.375 176.600 -0.119 0.000 1.165 202 E CA 1.311 57.538 56.400 -0.289 0.000 0.726 202 E CB -1.652 27.871 29.700 -0.295 0.000 1.271 202 E HN 1.235 nan 8.360 nan 0.000 0.397 203 G N -0.402 108.340 108.800 -0.096 0.000 2.153 203 G HA2 -0.363 3.587 3.960 -0.018 0.000 0.252 203 G HA3 -0.363 3.587 3.960 -0.018 0.000 0.252 203 G C 0.234 175.112 174.900 -0.037 0.000 0.994 203 G CA 1.188 46.252 45.100 -0.059 0.000 0.698 203 G HN 1.075 nan 8.290 nan 0.000 0.521 204 S N -1.694 113.992 115.700 -0.023 0.000 2.667 204 S HA 0.894 5.353 4.470 -0.018 0.000 0.292 204 S C -0.547 174.043 174.600 -0.018 0.000 1.126 204 S CA 0.051 58.243 58.200 -0.013 0.000 0.881 204 S CB 2.781 65.983 63.200 0.003 0.000 1.132 204 S HN 0.641 nan 8.310 nan 0.000 0.492 205 T N 0.963 115.500 114.554 -0.028 0.000 2.893 205 T HA 0.707 5.046 4.350 -0.018 0.000 0.291 205 T C -1.012 173.657 174.700 -0.052 0.000 1.028 205 T CA -0.584 61.487 62.100 -0.049 0.000 0.995 205 T CB 1.523 70.357 68.868 -0.056 0.000 1.051 205 T HN 0.704 nan 8.240 nan 0.000 0.470 206 V N 1.784 121.654 119.914 -0.074 0.000 2.735 206 V HA 0.684 4.793 4.120 -0.018 0.000 0.310 206 V C -0.373 175.660 176.094 -0.102 0.000 1.061 206 V CA -0.905 61.349 62.300 -0.077 0.000 0.913 206 V CB 1.899 33.669 31.823 -0.088 0.000 1.005 206 V HN 0.941 nan 8.190 nan 0.000 0.428 207 E N 2.986 123.130 120.200 -0.093 0.000 2.256 207 E HA 0.527 4.866 4.350 -0.018 0.000 0.268 207 E C -1.385 175.157 176.600 -0.097 0.000 0.877 207 E CA -0.878 55.455 56.400 -0.111 0.000 0.757 207 E CB 1.720 31.366 29.700 -0.090 0.000 1.183 207 E HN 0.537 nan 8.360 nan 0.000 0.418 208 K N 2.537 122.866 120.400 -0.119 0.000 2.221 208 K HA 0.452 4.761 4.320 -0.018 0.000 0.258 208 K C -1.006 175.562 176.600 -0.053 0.000 0.944 208 K CA -0.729 55.507 56.287 -0.086 0.000 0.823 208 K CB 2.069 34.506 32.500 -0.105 0.000 1.113 208 K HN 0.512 nan 8.250 nan 0.000 0.431 209 T N 1.289 115.839 114.554 -0.007 0.000 2.848 209 T HA 0.451 4.790 4.350 -0.018 0.000 0.285 209 T C -0.285 174.469 174.700 0.090 0.000 0.995 209 T CA -0.761 61.367 62.100 0.047 0.000 0.970 209 T CB 1.431 70.316 68.868 0.027 0.000 0.976 209 T HN 0.396 nan 8.240 nan 0.000 0.441 210 V N 0.105 120.130 119.914 0.184 0.000 2.960 210 V HA 1.049 5.158 4.120 -0.018 0.000 0.315 210 V C -0.397 175.853 176.094 0.259 0.000 1.087 210 V CA -1.364 61.077 62.300 0.235 0.000 0.982 210 V CB 1.509 33.527 31.823 0.325 0.000 1.039 210 V HN 1.055 nan 8.190 nan 0.000 0.437 211 A N 3.125 126.059 122.820 0.190 0.000 2.350 211 A HA 0.909 5.219 4.320 -0.018 0.000 0.324 211 A C -1.804 175.748 177.584 -0.053 0.000 1.118 211 A CA -1.901 50.159 52.037 0.038 0.000 0.783 211 A CB 1.598 20.601 19.000 0.004 0.000 1.236 211 A HN 0.714 nan 8.150 nan 0.000 0.457 212 P HA -0.086 nan 4.420 nan 0.000 0.222 212 P C 1.001 178.216 177.300 -0.141 0.000 1.147 212 P CA 1.619 64.329 63.100 -0.651 0.000 0.790 212 P CB -0.234 30.712 31.700 -1.255 0.000 0.780 213 T N -2.846 111.643 114.554 -0.108 0.000 3.406 213 T HA 0.126 4.466 4.350 -0.018 0.000 0.244 213 T C 0.316 175.032 174.700 0.026 0.000 0.949 213 T CA -0.460 61.623 62.100 -0.029 0.000 0.926 213 T CB -0.775 68.066 68.868 -0.044 0.000 1.089 213 T HN 0.137 nan 8.240 nan 0.000 0.604 214 E N 0.858 121.105 120.200 0.078 0.000 2.200 214 E HA 0.386 4.725 4.350 -0.018 0.000 0.283 214 E C -0.500 176.154 176.600 0.090 0.000 1.015 214 E CA -0.767 55.688 56.400 0.092 0.000 0.819 214 E CB 0.520 30.301 29.700 0.135 0.000 1.081 214 E HN 0.533 nan 8.360 nan 0.000 0.397 215 C N 3.060 122.399 119.300 0.065 0.000 1.305 215 C HA -0.125 4.324 4.460 -0.018 0.000 0.189 215 C C 0.174 175.189 174.990 0.042 0.000 0.682 215 C CA 0.982 60.028 59.018 0.046 0.000 3.356 215 C CB -2.362 25.399 27.740 0.034 0.000 2.054 215 C HN 0.875 nan 8.230 nan 0.000 0.345 216 S N 0.000 115.720 115.700 0.034 0.000 2.498 216 S HA 0.000 4.459 4.470 -0.018 0.000 0.327 216 S CA 0.000 58.218 58.200 0.029 0.000 1.107 216 S CB 0.000 63.216 63.200 0.026 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517