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 2zsw_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPHSLRYFVT AVSRPGLGEP RYMEVGYVDD TEFVRFDSDA ENPRYEPRAR DATA SEQUENCE WMEQEGPEYW ERETQKAKGN EQSFRVDLRT LLGYYNQSKG GSHTIQVISG DATA SEQUENCE cEVGSDGRLL RGYQQYAYDG CDYIALNEDL KTWTAADMAA LITKHKWEQA DATA SEQUENCE GEAERLRAYL EGTcVEWLRR YLKNGNATLL RTDSPKAHVT HHSRPEDKVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELIQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQYYTcH VYHQGLPEPL TLRWEPP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.971 3.960 0.019 0.000 0.244 1 G C 0.000 174.683 174.900 -0.362 0.000 0.946 1 G CA 0.000 44.986 45.100 -0.189 0.000 0.502 2 P HA 0.473 nan 4.420 nan 0.000 0.274 2 P C -1.070 175.924 177.300 -0.510 0.000 1.256 2 P CA -0.039 62.888 63.100 -0.287 0.000 0.795 2 P CB 1.003 32.637 31.700 -0.109 0.000 1.038 3 H N -1.490 117.603 119.070 0.038 0.000 2.977 3 H HA 0.549 5.116 4.556 0.018 0.000 0.350 3 H C -0.462 174.919 175.328 0.087 0.000 1.238 3 H CA -0.518 55.560 56.048 0.050 0.000 1.124 3 H CB 1.949 31.727 29.762 0.028 0.000 1.866 3 H HN 0.525 nan 8.280 nan 0.000 0.550 4 S N 0.870 116.724 115.700 0.257 0.000 2.536 4 S HA 0.458 4.940 4.470 0.019 0.000 0.271 4 S C -1.416 173.321 174.600 0.228 0.000 1.134 4 S CA -0.894 57.453 58.200 0.245 0.000 0.897 4 S CB 2.127 65.484 63.200 0.262 0.000 1.094 4 S HN 0.389 nan 8.310 nan 0.000 0.473 5 L N 2.320 123.698 121.223 0.257 0.000 2.316 5 L HA 0.733 5.084 4.340 0.019 0.000 0.280 5 L C -0.629 176.419 176.870 0.296 0.000 1.006 5 L CA -0.217 54.781 54.840 0.263 0.000 0.836 5 L CB 0.907 43.166 42.059 0.332 0.000 1.221 5 L HN 0.857 nan 8.230 nan 0.000 0.418 6 R N 3.935 124.576 120.500 0.235 0.000 2.750 6 R HA 0.589 4.940 4.340 0.019 0.000 0.281 6 R C -1.654 174.762 176.300 0.194 0.000 0.972 6 R CA -0.568 55.715 56.100 0.304 0.000 0.912 6 R CB 1.986 32.494 30.300 0.345 0.000 1.187 6 R HN 0.486 nan 8.270 nan 0.000 0.464 7 Y N 1.477 122.093 120.300 0.526 0.000 2.341 7 Y HA 0.406 4.968 4.550 0.018 0.000 0.338 7 Y C -0.672 175.509 175.900 0.468 0.000 0.965 7 Y CA -0.633 57.760 58.100 0.489 0.000 1.108 7 Y CB 1.154 39.824 38.460 0.351 0.000 1.180 7 Y HN 0.385 nan 8.280 nan 0.000 0.458 8 F N 3.070 123.209 119.950 0.316 0.000 2.385 8 F HA 0.525 5.064 4.527 0.020 0.000 0.360 8 F C -0.246 175.582 175.800 0.047 0.000 1.122 8 F CA -1.170 56.935 58.000 0.175 0.000 1.090 8 F CB 0.972 40.105 39.000 0.222 0.000 1.150 8 F HN 0.083 nan 8.300 nan 0.000 0.472 9 V N 3.056 122.984 119.914 0.023 0.000 2.555 9 V HA 0.615 4.746 4.120 0.019 0.000 0.302 9 V C -0.325 175.610 176.094 -0.265 0.000 1.038 9 V CA -0.547 61.639 62.300 -0.190 0.000 0.887 9 V CB 2.233 33.919 31.823 -0.228 0.000 0.991 9 V HN 0.757 nan 8.190 nan 0.000 0.434 10 T N 3.560 117.892 114.554 -0.371 0.000 2.881 10 T HA 0.753 5.114 4.350 0.019 0.000 0.290 10 T C -0.467 174.081 174.700 -0.253 0.000 1.000 10 T CA -0.432 61.521 62.100 -0.246 0.000 0.978 10 T CB 1.708 70.490 68.868 -0.143 0.000 0.997 10 T HN 0.909 nan 8.240 nan 0.000 0.443 11 A N 2.651 125.404 122.820 -0.112 0.000 2.332 11 A HA 0.745 5.076 4.320 0.019 0.000 0.300 11 A C -0.747 176.886 177.584 0.082 0.000 1.153 11 A CA -0.676 51.396 52.037 0.060 0.000 0.764 11 A CB 0.943 20.030 19.000 0.145 0.000 1.174 11 A HN 0.690 nan 8.150 nan 0.000 0.467 12 V N 3.253 123.212 119.914 0.075 0.000 2.376 12 V HA 0.430 4.562 4.120 0.019 0.000 0.287 12 V C 0.662 176.798 176.094 0.071 0.000 1.015 12 V CA -0.344 61.990 62.300 0.057 0.000 0.834 12 V CB 1.110 32.943 31.823 0.015 0.000 1.001 12 V HN 1.057 nan 8.190 nan 0.000 0.428 13 S N 5.247 121.003 115.700 0.093 0.000 2.600 13 S HA 0.647 5.128 4.470 0.019 0.000 0.265 13 S C 0.155 174.786 174.600 0.051 0.000 1.325 13 S CA -0.679 57.575 58.200 0.090 0.000 1.002 13 S CB 0.776 64.055 63.200 0.132 0.000 0.921 13 S HN 0.951 nan 8.310 nan 0.000 0.554 14 R N -0.571 119.955 120.500 0.043 0.000 3.107 14 R HA 0.318 4.669 4.340 0.019 0.000 0.224 14 R C -3.531 172.783 176.300 0.022 0.000 1.734 14 R CA -1.319 54.793 56.100 0.020 0.000 1.303 14 R CB -0.459 29.846 30.300 0.008 0.000 1.570 14 R HN 0.368 nan 8.270 nan 0.000 0.606 15 P HA 0.008 nan 4.420 nan 0.000 0.266 15 P C 0.941 178.252 177.300 0.018 0.000 1.193 15 P CA 1.644 64.762 63.100 0.029 0.000 0.770 15 P CB 0.651 32.373 31.700 0.037 0.000 0.836 16 G N 1.772 110.581 108.800 0.016 0.000 2.244 16 G HA2 -0.271 3.700 3.960 0.019 0.000 0.274 16 G HA3 -0.271 3.700 3.960 0.019 0.000 0.274 16 G C 0.479 175.383 174.900 0.006 0.000 1.002 16 G CA 0.505 45.611 45.100 0.010 0.000 0.740 16 G HN 0.534 nan 8.290 nan 0.000 0.516 17 L N -1.414 119.813 121.223 0.007 0.000 2.993 17 L HA 0.532 4.884 4.340 0.019 0.000 0.264 17 L C 1.221 178.094 176.870 0.004 0.000 1.154 17 L CA 0.399 55.240 54.840 0.003 0.000 0.972 17 L CB 0.523 42.581 42.059 -0.001 0.000 1.373 17 L HN 0.841 nan 8.230 nan 0.000 0.564 18 G N -0.008 108.798 108.800 0.010 0.000 2.369 18 G HA2 -0.009 3.962 3.960 0.019 0.000 0.295 18 G HA3 -0.009 3.962 3.960 0.019 0.000 0.295 18 G C -1.349 173.563 174.900 0.020 0.000 1.298 18 G CA -0.883 44.224 45.100 0.012 0.000 0.940 18 G HN -0.163 nan 8.290 nan 0.000 0.536 19 E N 0.620 120.834 120.200 0.023 0.000 2.404 19 E HA 0.325 4.686 4.350 0.019 0.000 0.261 19 E C -1.943 174.683 176.600 0.044 0.000 1.074 19 E CA -0.972 55.449 56.400 0.034 0.000 0.917 19 E CB 0.272 29.993 29.700 0.035 0.000 0.965 19 E HN 0.206 nan 8.360 nan 0.000 0.433 20 P HA -0.012 nan 4.420 nan 0.000 0.267 20 P C -0.150 177.201 177.300 0.086 0.000 1.201 20 P CA 0.315 63.462 63.100 0.078 0.000 0.775 20 P CB 0.451 32.214 31.700 0.106 0.000 0.854 21 R N 2.401 122.947 120.500 0.076 0.000 2.368 21 R HA 0.404 4.756 4.340 0.019 0.000 0.302 21 R C -1.503 174.871 176.300 0.123 0.000 1.002 21 R CA -0.530 55.610 56.100 0.067 0.000 0.929 21 R CB 0.361 30.667 30.300 0.011 0.000 1.073 21 R HN 0.481 nan 8.270 nan 0.000 0.464 22 Y N 4.371 124.668 120.300 -0.005 0.000 2.462 22 Y HA 0.501 5.062 4.550 0.018 0.000 0.346 22 Y C -1.236 174.672 175.900 0.013 0.000 0.976 22 Y CA -0.888 57.218 58.100 0.010 0.000 1.044 22 Y CB 1.953 40.468 38.460 0.092 0.000 1.230 22 Y HN 0.602 nan 8.280 nan 0.000 0.455 23 M N 4.512 123.714 119.600 -0.662 0.000 2.433 23 M HA 0.353 4.844 4.480 0.019 0.000 0.290 23 M C -1.633 174.290 176.300 -0.629 0.000 1.173 23 M CA -0.525 54.486 55.300 -0.481 0.000 0.905 23 M CB 2.718 35.156 32.600 -0.270 0.000 1.692 23 M HN 0.672 nan 8.290 nan 0.000 0.462 24 E N 2.084 122.111 120.200 -0.290 0.000 2.176 24 E HA 0.569 4.930 4.350 0.019 0.000 0.267 24 E C -1.495 175.072 176.600 -0.055 0.000 0.893 24 E CA -0.643 55.687 56.400 -0.116 0.000 0.761 24 E CB 2.588 32.322 29.700 0.056 0.000 1.133 24 E HN 0.328 nan 8.360 nan 0.000 0.409 25 V N 2.488 122.445 119.914 0.072 0.000 2.443 25 V HA 0.472 4.603 4.120 0.019 0.000 0.293 25 V C 0.375 176.469 176.094 -0.000 0.000 1.021 25 V CA -0.886 61.387 62.300 -0.046 0.000 0.848 25 V CB 1.683 33.467 31.823 -0.065 0.000 0.998 25 V HN 0.754 nan 8.190 nan 0.000 0.424 26 G N 3.321 111.990 108.800 -0.219 0.000 2.377 26 G HA2 0.585 4.556 3.960 0.019 0.000 0.299 26 G HA3 0.585 4.556 3.960 0.019 0.000 0.299 26 G C -1.436 173.284 174.900 -0.300 0.000 1.150 26 G CA -0.190 44.701 45.100 -0.348 0.000 0.847 26 G HN 0.545 nan 8.290 nan 0.000 0.501 27 Y N 0.853 121.262 120.300 0.180 0.000 2.354 27 Y HA 0.361 4.922 4.550 0.018 0.000 0.330 27 Y C -0.207 175.813 175.900 0.199 0.000 1.011 27 Y CA -0.784 57.462 58.100 0.243 0.000 1.099 27 Y CB 2.675 41.150 38.460 0.024 0.000 1.179 27 Y HN 0.331 nan 8.280 nan 0.000 0.442 28 V N 4.136 124.187 119.914 0.228 0.000 2.318 28 V HA 0.202 4.333 4.120 0.019 0.000 0.271 28 V C -0.706 175.485 176.094 0.161 0.000 1.030 28 V CA -0.766 61.561 62.300 0.045 0.000 0.844 28 V CB 0.626 32.320 31.823 -0.214 0.000 1.015 28 V HN 0.898 nan 8.190 nan 0.000 0.460 29 D N 4.380 124.886 120.400 0.176 0.000 2.705 29 D HA -0.181 4.470 4.640 0.019 0.000 0.240 29 D C 0.539 176.936 176.300 0.162 0.000 1.137 29 D CA 1.289 55.390 54.000 0.169 0.000 0.677 29 D CB -0.963 39.947 40.800 0.183 0.000 1.049 29 D HN 0.917 nan 8.370 nan 0.000 0.427 30 D N -3.198 117.294 120.400 0.154 0.000 2.554 30 D HA -0.179 4.473 4.640 0.019 0.000 0.178 30 D C 0.023 176.516 176.300 0.323 0.000 1.054 30 D CA 1.929 55.998 54.000 0.116 0.000 1.052 30 D CB -1.353 39.463 40.800 0.026 0.000 1.112 30 D HN 0.474 nan 8.370 nan 0.000 0.448 31 T N 1.378 116.142 114.554 0.351 0.000 2.761 31 T HA 0.222 4.583 4.350 0.019 0.000 0.296 31 T C 0.354 175.261 174.700 0.345 0.000 0.934 31 T CA -0.299 62.020 62.100 0.365 0.000 1.091 31 T CB 1.281 70.361 68.868 0.352 0.000 0.896 31 T HN 0.166 nan 8.240 nan 0.000 0.515 32 E N 2.690 122.974 120.200 0.141 0.000 2.415 32 E HA 0.099 4.461 4.350 0.019 0.000 0.263 32 E C 0.060 176.652 176.600 -0.013 0.000 0.995 32 E CA -0.200 56.020 56.400 -0.299 0.000 0.915 32 E CB 0.283 29.717 29.700 -0.443 0.000 0.951 32 E HN 0.705 nan 8.360 nan 0.000 0.449 33 F N 3.539 123.335 119.950 -0.257 0.000 2.784 33 F HA 0.236 4.773 4.527 0.018 0.000 0.316 33 F C -0.567 175.113 175.800 -0.199 0.000 1.026 33 F CA -0.195 57.651 58.000 -0.256 0.000 1.188 33 F CB 0.167 39.040 39.000 -0.212 0.000 0.999 33 F HN 0.156 nan 8.300 nan 0.000 0.605 34 V N -0.055 119.324 119.914 -0.892 0.000 2.876 34 V HA 0.737 4.869 4.120 0.019 0.000 0.312 34 V C -0.885 174.976 176.094 -0.388 0.000 1.085 34 V CA -1.095 60.901 62.300 -0.508 0.000 0.945 34 V CB 1.913 33.544 31.823 -0.321 0.000 1.017 34 V HN 0.448 nan 8.190 nan 0.000 0.428 35 R N 2.412 122.710 120.500 -0.337 0.000 2.651 35 R HA 0.702 5.053 4.340 0.019 0.000 0.278 35 R C -2.412 173.596 176.300 -0.486 0.000 1.010 35 R CA -0.596 55.279 56.100 -0.375 0.000 0.896 35 R CB 2.369 32.495 30.300 -0.291 0.000 1.211 35 R HN 0.865 nan 8.270 nan 0.000 0.456 36 F N 2.933 122.482 119.950 -0.669 0.000 2.529 36 F HA 0.429 4.969 4.527 0.020 0.000 0.320 36 F C -1.353 174.274 175.800 -0.288 0.000 1.118 36 F CA -0.608 57.072 58.000 -0.534 0.000 0.915 36 F CB 1.823 40.441 39.000 -0.636 0.000 1.161 36 F HN 0.488 nan 8.300 nan 0.000 0.445 37 D N 2.601 122.450 120.400 -0.919 0.000 2.696 37 D HA 0.197 4.848 4.640 0.019 0.000 0.251 37 D C 0.357 176.224 176.300 -0.721 0.000 1.188 37 D CA -0.134 53.493 54.000 -0.622 0.000 0.876 37 D CB 2.081 42.658 40.800 -0.371 0.000 1.334 37 D HN 0.472 nan 8.370 nan 0.000 0.540 38 S N 2.167 117.619 115.700 -0.413 0.000 2.515 38 S HA -0.061 4.420 4.470 0.019 0.000 0.231 38 S C 0.552 175.066 174.600 -0.144 0.000 0.987 38 S CA 0.122 58.191 58.200 -0.218 0.000 0.936 38 S CB -0.008 63.247 63.200 0.092 0.000 0.766 38 S HN 0.451 nan 8.310 nan 0.000 0.528 39 D N 2.917 123.226 120.400 -0.151 0.000 2.489 39 D HA 0.526 5.178 4.640 0.019 0.000 0.237 39 D C -0.145 176.083 176.300 -0.120 0.000 1.212 39 D CA 0.563 54.498 54.000 -0.107 0.000 1.058 39 D CB 0.179 40.924 40.800 -0.092 0.000 1.098 39 D HN 0.575 nan 8.370 nan 0.000 0.509 40 A N 0.938 123.700 122.820 -0.097 0.000 2.585 40 A HA 0.448 4.779 4.320 0.019 0.000 0.299 40 A C 0.766 178.324 177.584 -0.043 0.000 1.047 40 A CA -0.085 51.904 52.037 -0.079 0.000 0.723 40 A CB 0.529 19.464 19.000 -0.108 0.000 1.275 40 A HN 0.211 nan 8.150 nan 0.000 0.408 41 E N 0.779 120.961 120.200 -0.029 0.000 2.130 41 E HA -0.179 4.183 4.350 0.019 0.000 0.196 41 E C 0.653 177.254 176.600 0.002 0.000 0.998 41 E CA 2.052 58.446 56.400 -0.010 0.000 0.806 41 E CB -0.262 29.432 29.700 -0.010 0.000 0.738 41 E HN 0.816 nan 8.360 nan 0.000 0.459 42 N N 0.260 118.957 118.700 -0.004 0.000 2.790 42 N HA 0.285 5.037 4.740 0.019 0.000 0.256 42 N C -3.034 172.484 175.510 0.014 0.000 1.409 42 N CA -1.412 51.649 53.050 0.017 0.000 0.799 42 N CB 1.523 40.018 38.487 0.013 0.000 1.170 42 N HN 0.071 nan 8.380 nan 0.000 0.507 43 P HA 0.264 nan 4.420 nan 0.000 0.275 43 P C -0.805 176.576 177.300 0.134 0.000 1.228 43 P CA -0.078 62.989 63.100 -0.055 0.000 0.786 43 P CB 0.867 32.476 31.700 -0.151 0.000 0.927 44 R N 1.304 121.846 120.500 0.070 0.000 2.698 44 R HA 0.333 4.684 4.340 0.019 0.000 0.275 44 R C -0.838 175.668 176.300 0.343 0.000 1.001 44 R CA -0.889 55.364 56.100 0.256 0.000 0.896 44 R CB 1.331 31.685 30.300 0.090 0.000 1.218 44 R HN 0.401 nan 8.270 nan 0.000 0.462 45 Y N 1.627 122.155 120.300 0.380 0.000 2.610 45 Y HA -0.032 4.529 4.550 0.019 0.000 0.332 45 Y C 0.448 176.367 175.900 0.032 0.000 1.201 45 Y CA 1.214 59.503 58.100 0.316 0.000 1.465 45 Y CB 0.623 39.298 38.460 0.358 0.000 1.283 45 Y HN 0.374 nan 8.280 nan 0.000 0.563 46 E N 6.046 126.215 120.200 -0.050 0.000 2.256 46 E HA 0.345 4.706 4.350 0.019 0.000 0.267 46 E C -2.591 173.833 176.600 -0.293 0.000 0.892 46 E CA -2.429 53.766 56.400 -0.342 0.000 0.775 46 E CB 1.722 31.252 29.700 -0.285 0.000 1.207 46 E HN 0.305 nan 8.360 nan 0.000 0.420 47 P HA 0.138 nan 4.420 nan 0.000 0.275 47 P C -0.286 176.891 177.300 -0.204 0.000 1.228 47 P CA -0.263 62.739 63.100 -0.163 0.000 0.786 47 P CB 0.978 32.585 31.700 -0.156 0.000 0.927 48 R N 0.384 120.758 120.500 -0.209 0.000 2.541 48 R HA 0.474 4.825 4.340 0.019 0.000 0.332 48 R C 0.115 176.286 176.300 -0.215 0.000 0.951 48 R CA -0.249 55.727 56.100 -0.207 0.000 1.136 48 R CB 0.551 30.723 30.300 -0.213 0.000 1.449 48 R HN 0.539 nan 8.270 nan 0.000 0.531 49 A N 0.099 122.717 122.820 -0.337 0.000 2.414 49 A HA 0.626 4.957 4.320 0.019 0.000 0.306 49 A C 1.063 178.355 177.584 -0.487 0.000 1.054 49 A CA -0.081 51.681 52.037 -0.458 0.000 0.724 49 A CB 1.349 19.877 19.000 -0.787 0.000 1.267 49 A HN 0.120 nan 8.150 nan 0.000 0.418 50 R N 1.652 121.997 120.500 -0.258 0.000 2.105 50 R HA -0.162 4.189 4.340 0.019 0.000 0.239 50 R C 1.804 178.084 176.300 -0.034 0.000 1.135 50 R CA 2.390 58.431 56.100 -0.098 0.000 0.967 50 R CB -1.573 28.731 30.300 0.007 0.000 0.861 50 R HN 1.329 nan 8.270 nan 0.000 0.442 51 W N -1.143 120.207 121.300 0.084 0.000 2.421 51 W HA -0.047 4.624 4.660 0.018 0.000 0.270 51 W C 1.215 177.813 176.519 0.133 0.000 1.233 51 W CA 0.648 58.047 57.345 0.090 0.000 1.226 51 W CB -0.620 28.880 29.460 0.067 0.000 1.121 51 W HN 0.110 nan 8.180 nan 0.000 0.579 52 M N 1.872 121.366 119.600 -0.176 0.000 2.394 52 M HA -0.091 4.400 4.480 0.019 0.000 0.264 52 M C 2.544 179.011 176.300 0.279 0.000 1.073 52 M CA 1.921 57.241 55.300 0.034 0.000 1.111 52 M CB -1.675 30.858 32.600 -0.110 0.000 1.401 52 M HN 0.367 nan 8.290 nan 0.000 0.448 53 E N 0.426 120.746 120.200 0.200 0.000 2.331 53 E HA -0.194 4.167 4.350 0.019 0.000 0.199 53 E C 1.652 178.407 176.600 0.258 0.000 1.008 53 E CA 1.131 57.673 56.400 0.237 0.000 0.843 53 E CB -0.954 28.813 29.700 0.111 0.000 0.761 53 E HN 0.694 nan 8.360 nan 0.000 0.507 54 Q N 0.089 120.028 119.800 0.231 0.000 2.224 54 Q HA -0.060 4.292 4.340 0.019 0.000 0.203 54 Q C 0.365 176.465 176.000 0.167 0.000 0.970 54 Q CA 0.619 56.536 55.803 0.190 0.000 0.865 54 Q CB 0.075 28.927 28.738 0.189 0.000 0.922 54 Q HN 0.535 nan 8.270 nan 0.000 0.445 55 E N 0.984 121.274 120.200 0.150 0.000 2.360 55 E HA 0.177 4.538 4.350 0.019 0.000 0.269 55 E C 0.184 176.880 176.600 0.159 0.000 1.022 55 E CA 0.092 56.484 56.400 -0.013 0.000 0.887 55 E CB 0.740 30.112 29.700 -0.547 0.000 0.990 55 E HN 0.165 nan 8.360 nan 0.000 0.426 56 G N 2.564 111.438 108.800 0.123 0.000 2.580 56 G HA2 0.193 4.165 3.960 0.019 0.000 0.278 56 G HA3 0.193 4.165 3.960 0.019 0.000 0.278 56 G C -1.633 173.434 174.900 0.279 0.000 1.212 56 G CA -1.028 44.192 45.100 0.199 0.000 0.939 56 G HN 0.279 nan 8.290 nan 0.000 0.513 57 P HA -0.073 nan 4.420 nan 0.000 0.219 57 P C 1.455 178.899 177.300 0.239 0.000 1.146 57 P CA 1.161 64.438 63.100 0.295 0.000 0.808 57 P CB 0.246 32.056 31.700 0.183 0.000 0.779 58 E N -1.604 118.694 120.200 0.163 0.000 2.107 58 E HA -0.208 4.153 4.350 0.019 0.000 0.191 58 E C 1.987 178.621 176.600 0.056 0.000 0.982 58 E CA 0.897 57.359 56.400 0.104 0.000 0.809 58 E CB -0.752 29.007 29.700 0.097 0.000 0.756 58 E HN 0.336 nan 8.360 nan 0.000 0.459 59 Y N 0.451 120.691 120.300 -0.100 0.000 2.181 59 Y HA -0.247 4.314 4.550 0.018 0.000 0.288 59 Y C 1.683 177.380 175.900 -0.338 0.000 1.146 59 Y CA 1.636 59.558 58.100 -0.296 0.000 1.164 59 Y CB -0.454 37.703 38.460 -0.504 0.000 0.982 59 Y HN 0.022 nan 8.280 nan 0.000 0.515 60 W N 0.340 121.623 121.300 -0.028 0.000 2.407 60 W HA -0.057 4.615 4.660 0.020 0.000 0.305 60 W C 2.476 178.914 176.519 -0.135 0.000 1.196 60 W CA 0.988 58.269 57.345 -0.107 0.000 1.311 60 W CB -0.629 28.881 29.460 0.083 0.000 1.135 60 W HN 0.052 nan 8.180 nan 0.000 0.514 61 E N 1.285 121.574 120.200 0.149 0.000 2.065 61 E HA -0.301 4.060 4.350 0.019 0.000 0.201 61 E C 2.419 178.984 176.600 -0.058 0.000 1.016 61 E CA 3.009 59.445 56.400 0.059 0.000 0.818 61 E CB -0.459 29.278 29.700 0.061 0.000 0.749 61 E HN 0.143 nan 8.360 nan 0.000 0.453 62 R N 0.941 121.351 120.500 -0.149 0.000 2.081 62 R HA -0.062 4.290 4.340 0.019 0.000 0.235 62 R C 2.224 178.320 176.300 -0.341 0.000 1.131 62 R CA 1.756 57.726 56.100 -0.216 0.000 0.960 62 R CB -1.300 28.873 30.300 -0.212 0.000 0.856 62 R HN 0.245 nan 8.270 nan 0.000 0.436 63 E N 0.263 120.135 120.200 -0.548 0.000 2.072 63 E HA -0.079 4.283 4.350 0.019 0.000 0.190 63 E C 2.193 178.481 176.600 -0.521 0.000 0.982 63 E CA 1.801 57.741 56.400 -0.767 0.000 0.803 63 E CB -0.641 28.268 29.700 -1.319 0.000 0.755 63 E HN 0.605 nan 8.360 nan 0.000 0.453 64 T N 2.356 116.787 114.554 -0.205 0.000 2.652 64 T HA -0.174 4.187 4.350 0.019 0.000 0.267 64 T C 1.792 176.417 174.700 -0.125 0.000 1.039 64 T CA 1.383 63.485 62.100 0.003 0.000 1.153 64 T CB -0.145 68.813 68.868 0.150 0.000 0.863 64 T HN 0.098 nan 8.240 nan 0.000 0.428 65 Q N 0.930 120.668 119.800 -0.105 0.000 2.096 65 Q HA -0.078 4.274 4.340 0.019 0.000 0.204 65 Q C 2.279 178.187 176.000 -0.153 0.000 0.982 65 Q CA 1.403 57.146 55.803 -0.099 0.000 0.850 65 Q CB -0.443 28.252 28.738 -0.071 0.000 0.901 65 Q HN 0.527 nan 8.270 nan 0.000 0.422 66 K N 0.404 120.681 120.400 -0.205 0.000 2.097 66 K HA -0.103 4.228 4.320 0.019 0.000 0.206 66 K C 1.995 178.473 176.600 -0.204 0.000 1.049 66 K CA 1.217 57.380 56.287 -0.207 0.000 0.933 66 K CB -0.069 32.275 32.500 -0.260 0.000 0.717 66 K HN 0.154 nan 8.250 nan 0.000 0.442 67 A N 1.276 123.929 122.820 -0.277 0.000 1.873 67 A HA -0.136 4.196 4.320 0.019 0.000 0.215 67 A C 1.901 179.273 177.584 -0.354 0.000 1.186 67 A CA 1.475 53.320 52.037 -0.321 0.000 0.616 67 A CB -0.384 18.191 19.000 -0.707 0.000 0.823 67 A HN 0.265 nan 8.150 nan 0.000 0.442 68 K N -0.702 119.485 120.400 -0.355 0.000 2.059 68 K HA -0.184 4.148 4.320 0.019 0.000 0.212 68 K C 2.142 178.669 176.600 -0.120 0.000 1.050 68 K CA 1.371 57.586 56.287 -0.120 0.000 0.927 68 K CB -0.617 31.866 32.500 -0.028 0.000 0.714 68 K HN 0.484 nan 8.250 nan 0.000 0.447 69 G N 1.706 110.431 108.800 -0.124 0.000 2.514 69 G HA2 -0.327 3.644 3.960 0.019 0.000 0.217 69 G HA3 -0.327 3.644 3.960 0.019 0.000 0.217 69 G C 1.341 176.166 174.900 -0.124 0.000 1.198 69 G CA 1.198 46.234 45.100 -0.106 0.000 0.780 69 G HN 0.231 nan 8.290 nan 0.000 0.565 70 N N 0.501 119.124 118.700 -0.129 0.000 2.061 70 N HA -0.123 4.628 4.740 0.019 0.000 0.193 70 N C 2.059 177.426 175.510 -0.240 0.000 1.030 70 N CA 1.409 54.409 53.050 -0.083 0.000 0.856 70 N CB -0.493 38.038 38.487 0.073 0.000 1.023 70 N HN 0.656 nan 8.380 nan 0.000 0.424 71 E N 0.364 120.179 120.200 -0.641 0.000 2.070 71 E HA -0.250 4.112 4.350 0.019 0.000 0.197 71 E C 1.486 177.943 176.600 -0.237 0.000 1.004 71 E CA 1.179 57.093 56.400 -0.809 0.000 0.805 71 E CB 0.092 29.535 29.700 -0.428 0.000 0.744 71 E HN 0.273 nan 8.360 nan 0.000 0.451 72 Q N 0.220 119.935 119.800 -0.142 0.000 2.124 72 Q HA -0.105 4.246 4.340 0.019 0.000 0.202 72 Q C 2.280 178.241 176.000 -0.066 0.000 0.977 72 Q CA 1.210 56.971 55.803 -0.069 0.000 0.850 72 Q CB -0.528 28.177 28.738 -0.056 0.000 0.901 72 Q HN 0.188 nan 8.270 nan 0.000 0.429 73 S N -0.181 115.459 115.700 -0.100 0.000 2.359 73 S HA -0.110 4.371 4.470 0.019 0.000 0.224 73 S C 1.665 176.159 174.600 -0.176 0.000 1.035 73 S CA 0.952 59.062 58.200 -0.150 0.000 1.018 73 S CB -0.188 62.889 63.200 -0.205 0.000 0.876 73 S HN 0.316 nan 8.310 nan 0.000 0.448 74 F N 1.615 121.519 119.950 -0.076 0.000 2.293 74 F HA 0.135 4.675 4.527 0.021 0.000 0.300 74 F C 2.479 178.275 175.800 -0.007 0.000 1.086 74 F CA 0.876 58.873 58.000 -0.006 0.000 1.375 74 F CB -0.291 38.736 39.000 0.044 0.000 1.045 74 F HN 0.136 nan 8.300 nan 0.000 0.516 75 R N 0.442 121.008 120.500 0.110 0.000 2.081 75 R HA -0.147 4.204 4.340 0.019 0.000 0.235 75 R C 2.058 178.374 176.300 0.027 0.000 1.131 75 R CA 1.739 57.881 56.100 0.069 0.000 0.960 75 R CB -0.513 29.808 30.300 0.035 0.000 0.856 75 R HN 0.181 nan 8.270 nan 0.000 0.436 76 V N 1.372 121.278 119.914 -0.013 0.000 2.427 76 V HA -0.211 3.920 4.120 0.019 0.000 0.248 76 V C 1.633 177.681 176.094 -0.078 0.000 1.051 76 V CA 1.980 64.250 62.300 -0.050 0.000 1.048 76 V CB -0.511 31.273 31.823 -0.066 0.000 0.666 76 V HN 0.315 nan 8.190 nan 0.000 0.456 77 D N 0.221 120.579 120.400 -0.069 0.000 2.117 77 D HA -0.115 4.536 4.640 0.019 0.000 0.197 77 D C 2.111 178.354 176.300 -0.094 0.000 0.987 77 D CA 1.138 55.078 54.000 -0.100 0.000 0.829 77 D CB -0.276 40.476 40.800 -0.079 0.000 0.961 77 D HN 0.331 nan 8.370 nan 0.000 0.460 78 L N 0.228 121.460 121.223 0.014 0.000 2.046 78 L HA -0.123 4.229 4.340 0.019 0.000 0.208 78 L C 2.523 179.365 176.870 -0.046 0.000 1.077 78 L CA 1.173 56.032 54.840 0.032 0.000 0.747 78 L CB -0.213 41.917 42.059 0.118 0.000 0.896 78 L HN -0.056 nan 8.230 nan 0.000 0.432 79 R N -0.975 119.492 120.500 -0.055 0.000 2.120 79 R HA -0.115 4.236 4.340 0.019 0.000 0.234 79 R C 2.247 178.453 176.300 -0.157 0.000 1.123 79 R CA 1.687 57.741 56.100 -0.076 0.000 0.975 79 R CB -0.473 29.795 30.300 -0.054 0.000 0.866 79 R HN 0.334 nan 8.270 nan 0.000 0.446 80 T N 1.304 115.713 114.554 -0.242 0.000 2.812 80 T HA -0.006 4.355 4.350 0.019 0.000 0.264 80 T C 1.819 176.148 174.700 -0.619 0.000 1.042 80 T CA 0.794 62.633 62.100 -0.434 0.000 1.140 80 T CB -0.003 68.577 68.868 -0.480 0.000 0.870 80 T HN 0.119 nan 8.240 nan 0.000 0.445 81 L N 0.544 121.468 121.223 -0.498 0.000 2.141 81 L HA 0.007 4.358 4.340 0.019 0.000 0.209 81 L C 2.353 179.144 176.870 -0.131 0.000 1.094 81 L CA 0.819 55.390 54.840 -0.447 0.000 0.763 81 L CB -0.559 41.053 42.059 -0.745 0.000 0.908 81 L HN 0.257 nan 8.230 nan 0.000 0.437 82 L N -0.406 120.741 121.223 -0.127 0.000 2.042 82 L HA -0.186 4.165 4.340 0.019 0.000 0.210 82 L C 2.644 179.509 176.870 -0.008 0.000 1.076 82 L CA 1.511 56.322 54.840 -0.049 0.000 0.749 82 L CB -1.115 40.908 42.059 -0.060 0.000 0.893 82 L HN 0.332 nan 8.230 nan 0.000 0.432 83 G N -1.270 107.481 108.800 -0.081 0.000 2.422 83 G HA2 -0.264 3.707 3.960 0.019 0.000 0.218 83 G HA3 -0.264 3.707 3.960 0.019 0.000 0.218 83 G C 1.324 176.266 174.900 0.069 0.000 1.146 83 G CA 0.417 45.494 45.100 -0.038 0.000 0.769 83 G HN 0.219 nan 8.290 nan 0.000 0.547 84 Y N -0.572 119.661 120.300 -0.112 0.000 2.263 84 Y HA 0.079 4.640 4.550 0.018 0.000 0.292 84 Y C 2.164 177.908 175.900 -0.260 0.000 1.130 84 Y CA -0.057 57.907 58.100 -0.227 0.000 1.179 84 Y CB -0.672 37.566 38.460 -0.371 0.000 0.998 84 Y HN 0.287 nan 8.280 nan 0.000 0.532 85 Y N -0.344 120.034 120.300 0.132 0.000 2.462 85 Y HA 0.102 4.664 4.550 0.019 0.000 0.261 85 Y C 1.061 177.002 175.900 0.069 0.000 1.146 85 Y CA 0.099 58.261 58.100 0.104 0.000 1.283 85 Y CB -0.155 38.383 38.460 0.130 0.000 1.090 85 Y HN 0.118 nan 8.280 nan 0.000 0.526 86 N N 1.052 119.851 118.700 0.165 0.000 2.754 86 N HA -0.231 4.520 4.740 0.019 0.000 0.248 86 N C -0.920 174.654 175.510 0.106 0.000 1.093 86 N CA 0.570 53.683 53.050 0.106 0.000 0.699 86 N CB -1.193 37.345 38.487 0.084 0.000 1.016 86 N HN 0.459 nan 8.380 nan 0.000 0.552 87 Q N 0.006 119.871 119.800 0.109 0.000 2.259 87 Q HA 0.395 4.747 4.340 0.019 0.000 0.246 87 Q C 0.537 176.580 176.000 0.072 0.000 0.920 87 Q CA -0.199 55.659 55.803 0.092 0.000 0.895 87 Q CB 1.071 29.844 28.738 0.059 0.000 1.220 87 Q HN 0.496 nan 8.270 nan 0.000 0.439 88 S N 0.703 116.454 115.700 0.085 0.000 2.573 88 S HA -0.024 4.457 4.470 0.019 0.000 0.277 88 S C 0.871 175.521 174.600 0.083 0.000 1.346 88 S CA -0.456 57.788 58.200 0.073 0.000 1.034 88 S CB 1.017 64.257 63.200 0.066 0.000 0.879 88 S HN 0.499 nan 8.310 nan 0.000 0.528 89 K N 2.229 122.665 120.400 0.061 0.000 2.209 89 K HA 0.054 4.386 4.320 0.019 0.000 0.204 89 K C 2.079 178.725 176.600 0.077 0.000 1.048 89 K CA 1.054 57.376 56.287 0.059 0.000 0.940 89 K CB -1.421 31.102 32.500 0.038 0.000 0.729 89 K HN 0.883 nan 8.250 nan 0.000 0.451 90 G N 0.696 109.540 108.800 0.072 0.000 2.880 90 G HA2 0.204 4.175 3.960 0.019 0.000 0.209 90 G HA3 0.204 4.175 3.960 0.019 0.000 0.209 90 G C 0.724 175.656 174.900 0.054 0.000 1.157 90 G CA 0.231 45.364 45.100 0.056 0.000 0.779 90 G HN 0.592 nan 8.290 nan 0.000 0.539 91 G N 0.126 108.986 108.800 0.101 0.000 2.467 91 G HA2 0.382 4.354 3.960 0.019 0.000 0.257 91 G HA3 0.382 4.354 3.960 0.019 0.000 0.257 91 G C -0.033 174.854 174.900 -0.021 0.000 1.227 91 G CA 0.025 45.130 45.100 0.009 0.000 0.835 91 G HN 0.192 nan 8.290 nan 0.000 0.556 92 S N 0.931 116.516 115.700 -0.191 0.000 2.523 92 S HA 0.423 4.904 4.470 0.019 0.000 0.275 92 S C -0.233 174.127 174.600 -0.400 0.000 1.281 92 S CA -0.639 57.470 58.200 -0.151 0.000 1.050 92 S CB 0.104 63.234 63.200 -0.117 0.000 0.937 92 S HN 0.600 nan 8.310 nan 0.000 0.492 93 H N 1.850 120.908 119.070 -0.020 0.000 2.946 93 H HA 0.454 5.021 4.556 0.019 0.000 0.365 93 H C -0.838 174.472 175.328 -0.030 0.000 1.197 93 H CA -0.716 55.287 56.048 -0.076 0.000 1.131 93 H CB 2.041 31.789 29.762 -0.024 0.000 1.849 93 H HN 0.526 nan 8.280 nan 0.000 0.555 94 T N 2.481 117.046 114.554 0.018 0.000 2.881 94 T HA 0.424 4.786 4.350 0.019 0.000 0.291 94 T C 0.307 175.088 174.700 0.136 0.000 0.990 94 T CA -0.569 61.559 62.100 0.047 0.000 0.976 94 T CB 0.922 69.774 68.868 -0.026 0.000 0.970 94 T HN 0.278 nan 8.240 nan 0.000 0.438 95 I N 2.967 123.657 120.570 0.199 0.000 2.392 95 I HA 0.418 4.599 4.170 0.019 0.000 0.295 95 I C 0.129 176.282 176.117 0.060 0.000 0.985 95 I CA -0.630 60.808 61.300 0.231 0.000 1.221 95 I CB 1.530 39.731 38.000 0.335 0.000 1.366 95 I HN 0.416 nan 8.210 nan 0.000 0.467 96 Q N 4.700 124.527 119.800 0.044 0.000 2.347 96 Q HA 0.721 5.072 4.340 0.019 0.000 0.271 96 Q C -1.520 174.409 176.000 -0.118 0.000 1.064 96 Q CA -0.754 55.017 55.803 -0.055 0.000 0.800 96 Q CB 3.453 32.180 28.738 -0.019 0.000 1.304 96 Q HN 0.393 nan 8.270 nan 0.000 0.438 97 V N 2.928 122.719 119.914 -0.206 0.000 2.876 97 V HA 0.565 4.697 4.120 0.019 0.000 0.312 97 V C -0.801 175.162 176.094 -0.218 0.000 1.085 97 V CA -0.679 61.472 62.300 -0.248 0.000 0.945 97 V CB 2.243 33.850 31.823 -0.359 0.000 1.017 97 V HN 0.672 nan 8.190 nan 0.000 0.428 98 I N 3.002 123.467 120.570 -0.175 0.000 2.410 98 I HA 0.573 4.754 4.170 0.019 0.000 0.286 98 I C -0.380 175.776 176.117 0.065 0.000 1.009 98 I CA -0.114 61.024 61.300 -0.270 0.000 1.111 98 I CB 1.916 39.634 38.000 -0.471 0.000 1.262 98 I HN 0.652 nan 8.210 nan 0.000 0.443 99 S N 4.794 120.620 115.700 0.211 0.000 2.614 99 S HA 0.948 5.429 4.470 0.019 0.000 0.288 99 S C -0.557 174.376 174.600 0.555 0.000 1.137 99 S CA -0.137 58.304 58.200 0.402 0.000 0.992 99 S CB 1.658 65.085 63.200 0.377 0.000 1.026 99 S HN 1.031 nan 8.310 nan 0.000 0.486 100 G N 1.672 110.827 108.800 0.593 0.000 2.341 100 G HA2 0.394 4.365 3.960 0.019 0.000 0.293 100 G HA3 0.394 4.365 3.960 0.019 0.000 0.293 100 G C -0.835 174.368 174.900 0.505 0.000 1.298 100 G CA -0.032 45.420 45.100 0.587 0.000 0.868 100 G HN 1.745 nan 8.290 nan 0.000 0.540 101 c N -1.224 117.601 118.600 0.376 0.000 2.614 101 c HA 0.907 5.488 4.570 0.019 0.000 0.320 101 c C -0.305 173.935 174.090 0.250 0.000 1.200 101 c CA -0.977 55.477 56.329 0.209 0.000 1.700 101 c CB 1.567 44.134 42.510 0.095 0.000 2.275 101 c HN 0.962 nan 8.230 nan 0.000 0.492 102 E N 1.195 121.473 120.200 0.131 0.000 2.145 102 E HA 0.575 4.936 4.350 0.019 0.000 0.270 102 E C -0.835 175.802 176.600 0.061 0.000 0.906 102 E CA -0.411 56.074 56.400 0.141 0.000 0.761 102 E CB 1.805 31.595 29.700 0.150 0.000 1.116 102 E HN 0.891 nan 8.360 nan 0.000 0.408 103 V N 1.894 121.855 119.914 0.077 0.000 2.555 103 V HA 0.807 4.938 4.120 0.019 0.000 0.302 103 V C 0.433 176.541 176.094 0.024 0.000 1.038 103 V CA -0.337 61.989 62.300 0.043 0.000 0.887 103 V CB 1.329 33.182 31.823 0.050 0.000 0.991 103 V HN 0.660 nan 8.190 nan 0.000 0.434 104 G N 3.181 111.979 108.800 -0.003 0.000 2.683 104 G HA2 0.318 4.289 3.960 0.019 0.000 0.260 104 G HA3 0.318 4.289 3.960 0.019 0.000 0.260 104 G C 0.989 175.879 174.900 -0.017 0.000 1.238 104 G CA 0.097 45.182 45.100 -0.024 0.000 0.934 104 G HN 1.638 nan 8.290 nan 0.000 0.534 105 S N -0.849 114.831 115.700 -0.033 0.000 2.522 105 S HA -0.096 4.386 4.470 0.019 0.000 0.227 105 S C 1.489 176.087 174.600 -0.003 0.000 0.986 105 S CA 1.289 59.480 58.200 -0.015 0.000 0.929 105 S CB -0.024 63.157 63.200 -0.031 0.000 0.769 105 S HN 0.702 nan 8.310 nan 0.000 0.529 106 D N 0.998 121.392 120.400 -0.010 0.000 2.323 106 D HA 0.169 4.820 4.640 0.019 0.000 0.209 106 D C 1.505 177.799 176.300 -0.010 0.000 0.973 106 D CA 0.872 54.866 54.000 -0.011 0.000 0.874 106 D CB -0.832 39.959 40.800 -0.015 0.000 0.930 106 D HN 0.597 nan 8.370 nan 0.000 0.521 107 G N 0.275 109.072 108.800 -0.004 0.000 2.159 107 G HA2 -0.281 3.690 3.960 0.019 0.000 0.227 107 G HA3 -0.281 3.690 3.960 0.019 0.000 0.227 107 G C 0.247 175.141 174.900 -0.011 0.000 0.986 107 G CA -0.012 45.085 45.100 -0.005 0.000 0.651 107 G HN 0.557 nan 8.290 nan 0.000 0.523 108 R N -0.401 120.091 120.500 -0.012 0.000 2.528 108 R HA 0.670 5.021 4.340 0.019 0.000 0.271 108 R C 0.197 176.487 176.300 -0.016 0.000 1.056 108 R CA -0.749 55.341 56.100 -0.017 0.000 1.117 108 R CB 0.466 30.755 30.300 -0.019 0.000 1.085 108 R HN 0.216 nan 8.270 nan 0.000 0.530 109 L N 4.428 125.638 121.223 -0.022 0.000 2.315 109 L HA 0.158 4.509 4.340 0.019 0.000 0.283 109 L C 0.187 177.035 176.870 -0.037 0.000 1.089 109 L CA 0.496 55.320 54.840 -0.027 0.000 0.833 109 L CB 0.848 42.886 42.059 -0.035 0.000 1.170 109 L HN 0.783 nan 8.230 nan 0.000 0.442 110 L N 4.607 125.807 121.223 -0.038 0.000 2.084 110 L HA 0.160 4.512 4.340 0.019 0.000 0.202 110 L C 0.745 177.566 176.870 -0.081 0.000 1.074 110 L CA 0.737 55.549 54.840 -0.047 0.000 0.757 110 L CB -0.188 41.852 42.059 -0.030 0.000 0.918 110 L HN 0.721 nan 8.230 nan 0.000 0.444 111 R N -1.288 119.131 120.500 -0.135 0.000 2.710 111 R HA 0.639 4.990 4.340 0.019 0.000 0.270 111 R C -0.897 175.193 176.300 -0.351 0.000 1.021 111 R CA -0.741 55.221 56.100 -0.230 0.000 0.889 111 R CB 1.091 31.230 30.300 -0.269 0.000 1.243 111 R HN -0.095 nan 8.270 nan 0.000 0.464 112 G N 0.860 109.461 108.800 -0.332 0.000 2.448 112 G HA2 0.611 4.582 3.960 0.019 0.000 0.324 112 G HA3 0.611 4.582 3.960 0.019 0.000 0.324 112 G C -1.617 173.102 174.900 -0.302 0.000 1.203 112 G CA -0.770 44.176 45.100 -0.256 0.000 0.954 112 G HN 0.413 nan 8.290 nan 0.000 0.480 113 Y N -0.124 120.273 120.300 0.162 0.000 2.341 113 Y HA 0.589 5.151 4.550 0.021 0.000 0.338 113 Y C 0.206 176.253 175.900 0.245 0.000 0.965 113 Y CA -0.958 57.250 58.100 0.180 0.000 1.108 113 Y CB 2.633 41.188 38.460 0.158 0.000 1.180 113 Y HN 0.463 nan 8.280 nan 0.000 0.458 114 Q N 2.962 123.014 119.800 0.421 0.000 2.786 114 Q HA 0.372 4.724 4.340 0.019 0.000 0.240 114 Q C -1.758 174.557 176.000 0.524 0.000 0.928 114 Q CA -0.427 55.669 55.803 0.488 0.000 0.721 114 Q CB 1.042 30.112 28.738 0.554 0.000 1.318 114 Q HN 0.728 nan 8.270 nan 0.000 0.474 115 Q N 2.398 122.450 119.800 0.421 0.000 2.341 115 Q HA 0.405 4.756 4.340 0.019 0.000 0.268 115 Q C -1.313 174.912 176.000 0.375 0.000 1.013 115 Q CA -0.588 55.440 55.803 0.376 0.000 0.798 115 Q CB 1.556 30.424 28.738 0.217 0.000 1.253 115 Q HN 0.506 nan 8.270 nan 0.000 0.457 116 Y N 0.910 121.393 120.300 0.305 0.000 2.334 116 Y HA 0.674 5.237 4.550 0.022 0.000 0.328 116 Y C 0.063 176.144 175.900 0.301 0.000 1.130 116 Y CA -0.638 57.657 58.100 0.326 0.000 1.163 116 Y CB 1.721 40.436 38.460 0.425 0.000 1.207 116 Y HN 0.620 nan 8.280 nan 0.000 0.471 117 A N 2.757 125.795 122.820 0.363 0.000 2.449 117 A HA 0.622 4.953 4.320 0.019 0.000 0.302 117 A C -2.383 175.394 177.584 0.320 0.000 1.048 117 A CA -0.634 51.592 52.037 0.314 0.000 0.708 117 A CB 1.008 20.114 19.000 0.177 0.000 1.274 117 A HN 0.582 nan 8.150 nan 0.000 0.410 118 Y N 1.557 121.937 120.300 0.134 0.000 2.328 118 Y HA 0.424 4.986 4.550 0.020 0.000 0.336 118 Y C -0.144 175.766 175.900 0.017 0.000 0.960 118 Y CA -0.978 57.139 58.100 0.028 0.000 1.134 118 Y CB 1.045 39.471 38.460 -0.056 0.000 1.166 118 Y HN 0.887 nan 8.280 nan 0.000 0.464 119 D N 4.509 124.664 120.400 -0.409 0.000 2.686 119 D HA -0.184 4.467 4.640 0.019 0.000 0.235 119 D C 1.141 177.360 176.300 -0.134 0.000 1.160 119 D CA 1.874 55.673 54.000 -0.335 0.000 0.645 119 D CB -1.081 39.423 40.800 -0.493 0.000 1.039 119 D HN 1.199 nan 8.370 nan 0.000 0.423 120 G N -1.556 107.216 108.800 -0.046 0.000 2.153 120 G HA2 -0.335 3.636 3.960 0.019 0.000 0.252 120 G HA3 -0.335 3.636 3.960 0.019 0.000 0.252 120 G C 0.374 175.294 174.900 0.033 0.000 0.994 120 G CA 0.393 45.493 45.100 -0.001 0.000 0.698 120 G HN 0.634 nan 8.290 nan 0.000 0.521 121 C N 0.704 120.045 119.300 0.069 0.000 2.547 121 C HA 0.522 4.994 4.460 0.019 0.000 0.313 121 C C 0.139 175.244 174.990 0.192 0.000 1.191 121 C CA -1.337 57.748 59.018 0.112 0.000 1.474 121 C CB 1.493 29.295 27.740 0.102 0.000 2.081 121 C HN 0.482 nan 8.230 nan 0.000 0.476 122 D N 1.224 121.732 120.400 0.181 0.000 2.493 122 D HA 0.004 4.655 4.640 0.019 0.000 0.240 122 D C -0.045 176.439 176.300 0.305 0.000 1.142 122 D CA 0.682 54.815 54.000 0.221 0.000 0.872 122 D CB 0.786 41.684 40.800 0.164 0.000 1.173 122 D HN 0.709 nan 8.370 nan 0.000 0.467 123 Y N 2.980 123.406 120.300 0.211 0.000 2.439 123 Y HA 0.362 4.924 4.550 0.019 0.000 0.281 123 Y C 0.276 176.244 175.900 0.112 0.000 1.145 123 Y CA 0.215 58.433 58.100 0.195 0.000 1.252 123 Y CB 0.575 39.188 38.460 0.255 0.000 1.271 123 Y HN 0.420 nan 8.280 nan 0.000 0.516 124 I N 0.315 120.951 120.570 0.109 0.000 3.006 124 I HA 0.662 4.844 4.170 0.019 0.000 0.306 124 I C -1.773 174.513 176.117 0.281 0.000 1.250 124 I CA -1.007 60.285 61.300 -0.013 0.000 0.996 124 I CB 2.155 39.925 38.000 -0.384 0.000 1.261 124 I HN 0.187 nan 8.210 nan 0.000 0.442 125 A N 4.975 128.008 122.820 0.356 0.000 2.594 125 A HA 0.657 4.989 4.320 0.019 0.000 0.295 125 A C -2.001 175.904 177.584 0.535 0.000 1.071 125 A CA -0.523 51.795 52.037 0.469 0.000 0.685 125 A CB 1.574 20.768 19.000 0.324 0.000 1.285 125 A HN 0.614 nan 8.150 nan 0.000 0.405 126 L N 1.753 123.243 121.223 0.446 0.000 2.367 126 L HA 0.341 4.693 4.340 0.019 0.000 0.275 126 L C 0.093 176.964 176.870 0.001 0.000 1.129 126 L CA -0.133 54.721 54.840 0.023 0.000 0.839 126 L CB 0.199 42.191 42.059 -0.112 0.000 1.133 126 L HN 0.709 nan 8.230 nan 0.000 0.453 127 N N 2.342 120.983 118.700 -0.098 0.000 2.354 127 N HA -0.013 4.738 4.740 0.019 0.000 0.246 127 N C 0.944 176.413 175.510 -0.069 0.000 1.285 127 N CA -0.103 52.916 53.050 -0.052 0.000 0.925 127 N CB 0.682 39.131 38.487 -0.064 0.000 1.174 127 N HN 0.580 nan 8.380 nan 0.000 0.478 128 E N -0.015 120.159 120.200 -0.044 0.000 2.160 128 E HA -0.185 4.176 4.350 0.019 0.000 0.195 128 E C 0.869 177.427 176.600 -0.069 0.000 0.991 128 E CA 1.558 57.926 56.400 -0.055 0.000 0.810 128 E CB -0.584 29.094 29.700 -0.037 0.000 0.742 128 E HN 0.739 nan 8.360 nan 0.000 0.466 129 D N 0.193 120.550 120.400 -0.072 0.000 2.384 129 D HA -0.153 4.498 4.640 0.019 0.000 0.222 129 D C 1.127 177.366 176.300 -0.102 0.000 0.976 129 D CA 0.691 54.645 54.000 -0.077 0.000 0.915 129 D CB -0.607 40.150 40.800 -0.072 0.000 0.896 129 D HN 0.415 nan 8.370 nan 0.000 0.523 130 L N -3.160 117.984 121.223 -0.132 0.000 4.367 130 L HA -0.335 4.016 4.340 0.019 0.000 0.424 130 L C 1.561 178.308 176.870 -0.206 0.000 1.152 130 L CA 1.156 55.902 54.840 -0.156 0.000 0.974 130 L CB -2.480 39.521 42.059 -0.097 0.000 2.012 130 L HN 0.514 nan 8.230 nan 0.000 0.922 131 K N -1.023 119.232 120.400 -0.242 0.000 2.548 131 K HA 0.389 4.720 4.320 0.019 0.000 0.209 131 K C 0.722 177.133 176.600 -0.315 0.000 1.420 131 K CA 1.078 57.231 56.287 -0.222 0.000 0.985 131 K CB 0.623 33.051 32.500 -0.119 0.000 1.249 131 K HN 0.460 nan 8.250 nan 0.000 0.557 132 T N -2.970 111.357 114.554 -0.378 0.000 2.888 132 T HA 0.739 5.101 4.350 0.019 0.000 0.288 132 T C -1.161 173.239 174.700 -0.499 0.000 1.063 132 T CA -0.857 61.029 62.100 -0.358 0.000 1.010 132 T CB 1.382 70.184 68.868 -0.110 0.000 1.214 132 T HN 0.393 nan 8.240 nan 0.000 0.533 133 W N -0.036 121.296 121.300 0.053 0.000 2.689 133 W HA 0.595 5.259 4.660 0.006 0.000 0.340 133 W C -0.384 176.143 176.519 0.012 0.000 1.060 133 W CA -0.755 56.621 57.345 0.053 0.000 1.218 133 W CB 1.978 31.469 29.460 0.052 0.000 1.410 133 W HN 0.563 nan 8.180 nan 0.000 0.528 134 T N 2.516 117.229 114.554 0.265 0.000 2.770 134 T HA 0.637 4.999 4.350 0.019 0.000 0.283 134 T C -0.348 174.404 174.700 0.087 0.000 0.988 134 T CA -0.416 61.767 62.100 0.139 0.000 0.957 134 T CB 0.741 69.674 68.868 0.108 0.000 0.930 134 T HN 0.482 nan 8.240 nan 0.000 0.443 135 A N 2.119 124.937 122.820 -0.003 0.000 2.304 135 A HA 0.753 5.085 4.320 0.019 0.000 0.323 135 A C 1.127 178.661 177.584 -0.083 0.000 1.195 135 A CA -0.704 51.256 52.037 -0.128 0.000 0.826 135 A CB 0.723 19.588 19.000 -0.225 0.000 1.184 135 A HN 0.934 nan 8.150 nan 0.000 0.496 136 A N 1.941 124.715 122.820 -0.077 0.000 2.208 136 A HA 0.430 4.761 4.320 0.019 0.000 0.209 136 A C 0.373 177.965 177.584 0.015 0.000 1.161 136 A CA 1.239 53.281 52.037 0.008 0.000 0.782 136 A CB -0.383 18.664 19.000 0.077 0.000 0.816 136 A HN 0.991 nan 8.150 nan 0.000 0.477 137 D N -4.137 116.239 120.400 -0.040 0.000 2.769 137 D HA 0.120 4.771 4.640 0.019 0.000 0.309 137 D C 0.633 176.871 176.300 -0.103 0.000 1.315 137 D CA -0.578 53.411 54.000 -0.018 0.000 0.780 137 D CB -0.378 40.478 40.800 0.092 0.000 1.312 137 D HN -0.132 nan 8.370 nan 0.000 0.437 138 M N 0.052 119.596 119.600 -0.093 0.000 2.144 138 M HA -0.091 4.401 4.480 0.019 0.000 0.260 138 M C 1.993 178.127 176.300 -0.277 0.000 1.067 138 M CA 2.284 57.489 55.300 -0.159 0.000 1.095 138 M CB -1.302 31.224 32.600 -0.123 0.000 1.365 138 M HN 0.604 nan 8.290 nan 0.000 0.406 139 A N 0.906 123.541 122.820 -0.308 0.000 1.858 139 A HA 0.050 4.381 4.320 0.019 0.000 0.216 139 A C 2.507 179.832 177.584 -0.431 0.000 1.190 139 A CA 2.164 53.922 52.037 -0.464 0.000 0.617 139 A CB -1.026 17.554 19.000 -0.699 0.000 0.827 139 A HN 0.518 nan 8.150 nan 0.000 0.443 140 A N -0.528 122.029 122.820 -0.438 0.000 2.070 140 A HA 0.005 4.336 4.320 0.019 0.000 0.220 140 A C 2.077 179.302 177.584 -0.598 0.000 1.159 140 A CA 1.338 52.850 52.037 -0.874 0.000 0.656 140 A CB -0.619 17.684 19.000 -1.161 0.000 0.800 140 A HN 0.488 nan 8.150 nan 0.000 0.453 141 L N -0.341 120.628 121.223 -0.424 0.000 2.131 141 L HA -0.196 4.155 4.340 0.019 0.000 0.210 141 L C 2.311 178.962 176.870 -0.366 0.000 1.092 141 L CA 1.110 55.752 54.840 -0.329 0.000 0.759 141 L CB -0.490 41.428 42.059 -0.236 0.000 0.903 141 L HN 0.440 nan 8.230 nan 0.000 0.435 142 I N -1.091 119.192 120.570 -0.479 0.000 2.252 142 I HA -0.226 3.955 4.170 0.019 0.000 0.245 142 I C 2.391 178.243 176.117 -0.442 0.000 1.102 142 I CA 1.366 62.360 61.300 -0.511 0.000 1.385 142 I CB -0.827 36.644 38.000 -0.882 0.000 1.064 142 I HN 0.199 nan 8.210 nan 0.000 0.414 143 T N 0.762 115.011 114.554 -0.508 0.000 2.821 143 T HA -0.159 4.202 4.350 0.019 0.000 0.267 143 T C 1.934 176.114 174.700 -0.866 0.000 1.046 143 T CA 1.174 62.860 62.100 -0.690 0.000 1.139 143 T CB -0.111 68.298 68.868 -0.766 0.000 0.871 143 T HN 0.283 nan 8.240 nan 0.000 0.454 144 K N 0.294 120.306 120.400 -0.646 0.000 1.991 144 K HA -0.238 4.094 4.320 0.019 0.000 0.212 144 K C 2.548 178.998 176.600 -0.251 0.000 1.049 144 K CA 2.001 58.014 56.287 -0.456 0.000 0.932 144 K CB -0.521 31.830 32.500 -0.250 0.000 0.717 144 K HN 0.630 nan 8.250 nan 0.000 0.441 145 H N -0.544 118.406 119.070 -0.200 0.000 2.321 145 H HA -0.177 4.391 4.556 0.019 0.000 0.295 145 H C 2.238 177.528 175.328 -0.063 0.000 1.102 145 H CA 3.219 59.203 56.048 -0.105 0.000 1.266 145 H CB -1.210 28.480 29.762 -0.120 0.000 1.363 145 H HN 0.494 nan 8.280 nan 0.000 0.492 146 K N -0.253 120.082 120.400 -0.109 0.000 2.057 146 K HA -0.093 4.238 4.320 0.019 0.000 0.207 146 K C 2.066 178.764 176.600 0.163 0.000 1.049 146 K CA 1.527 57.811 56.287 -0.005 0.000 0.931 146 K CB -0.909 31.569 32.500 -0.036 0.000 0.714 146 K HN 0.850 nan 8.250 nan 0.000 0.440 147 W N 1.691 122.882 121.300 -0.181 0.000 2.584 147 W HA 0.083 4.752 4.660 0.015 0.000 0.264 147 W C 2.006 178.547 176.519 0.038 0.000 1.264 147 W CA 0.369 57.620 57.345 -0.157 0.000 1.306 147 W CB -0.022 29.136 29.460 -0.503 0.000 1.110 147 W HN 0.488 nan 8.180 nan 0.000 0.606 148 E N -0.268 120.073 120.200 0.236 0.000 2.046 148 E HA -0.165 4.196 4.350 0.019 0.000 0.190 148 E C 2.332 179.019 176.600 0.145 0.000 0.982 148 E CA 1.840 58.371 56.400 0.218 0.000 0.800 148 E CB -0.743 29.045 29.700 0.148 0.000 0.756 148 E HN 0.478 nan 8.360 nan 0.000 0.449 149 Q N 0.356 120.218 119.800 0.104 0.000 2.444 149 Q HA 0.343 4.694 4.340 0.019 0.000 0.206 149 Q C 1.573 177.616 176.000 0.070 0.000 0.948 149 Q CA 0.982 56.828 55.803 0.071 0.000 0.946 149 Q CB -0.025 28.739 28.738 0.043 0.000 1.027 149 Q HN 0.271 nan 8.270 nan 0.000 0.513 150 A N -0.991 121.885 122.820 0.094 0.000 2.470 150 A HA 0.546 4.878 4.320 0.019 0.000 0.251 150 A C 1.588 179.209 177.584 0.061 0.000 1.245 150 A CA 0.525 52.601 52.037 0.064 0.000 0.932 150 A CB -0.399 18.633 19.000 0.054 0.000 1.037 150 A HN 1.542 nan 8.150 nan 0.000 0.522 151 G N 0.902 109.762 108.800 0.100 0.000 2.386 151 G HA2 -0.306 3.665 3.960 0.019 0.000 0.295 151 G HA3 -0.306 3.665 3.960 0.019 0.000 0.295 151 G C 0.556 175.515 174.900 0.097 0.000 0.979 151 G CA 0.928 46.093 45.100 0.108 0.000 1.193 151 G HN 0.642 nan 8.290 nan 0.000 0.508 152 E N 0.233 120.514 120.200 0.135 0.000 2.107 152 E HA 0.190 4.552 4.350 0.019 0.000 0.191 152 E C 2.652 179.357 176.600 0.174 0.000 0.982 152 E CA 1.893 58.306 56.400 0.021 0.000 0.809 152 E CB -0.475 29.039 29.700 -0.311 0.000 0.756 152 E HN 0.904 nan 8.360 nan 0.000 0.459 153 A N 0.690 123.728 122.820 0.363 0.000 1.917 153 A HA -0.264 4.067 4.320 0.019 0.000 0.219 153 A C 2.300 179.904 177.584 0.034 0.000 1.182 153 A CA 2.169 54.282 52.037 0.127 0.000 0.633 153 A CB -1.164 17.772 19.000 -0.105 0.000 0.819 153 A HN 0.346 nan 8.150 nan 0.000 0.448 154 E N -0.315 119.914 120.200 0.048 0.000 2.051 154 E HA -0.217 4.145 4.350 0.019 0.000 0.192 154 E C 2.345 178.968 176.600 0.039 0.000 0.991 154 E CA 1.480 57.897 56.400 0.028 0.000 0.799 154 E CB -0.518 29.200 29.700 0.029 0.000 0.748 154 E HN 0.697 nan 8.360 nan 0.000 0.449 155 R N -0.669 119.855 120.500 0.040 0.000 2.105 155 R HA -0.119 4.233 4.340 0.019 0.000 0.239 155 R C 2.577 178.924 176.300 0.078 0.000 1.135 155 R CA 1.739 57.862 56.100 0.039 0.000 0.967 155 R CB -0.529 29.770 30.300 -0.001 0.000 0.861 155 R HN 0.393 nan 8.270 nan 0.000 0.442 156 L N 1.037 122.311 121.223 0.084 0.000 2.027 156 L HA -0.137 4.214 4.340 0.019 0.000 0.206 156 L C 2.858 179.831 176.870 0.171 0.000 1.074 156 L CA 2.541 57.473 54.840 0.153 0.000 0.745 156 L CB -1.095 41.059 42.059 0.159 0.000 0.898 156 L HN 0.188 nan 8.230 nan 0.000 0.433 157 R N -0.079 120.470 120.500 0.082 0.000 2.103 157 R HA -0.138 4.214 4.340 0.019 0.000 0.242 157 R C 2.283 178.619 176.300 0.061 0.000 1.142 157 R CA 2.153 58.280 56.100 0.045 0.000 0.960 157 R CB -2.074 28.227 30.300 0.001 0.000 0.858 157 R HN 0.680 nan 8.270 nan 0.000 0.439 158 A N -0.445 122.422 122.820 0.079 0.000 1.902 158 A HA -0.077 4.254 4.320 0.019 0.000 0.217 158 A C 2.313 179.965 177.584 0.113 0.000 1.181 158 A CA 1.646 53.730 52.037 0.078 0.000 0.623 158 A CB -0.706 18.340 19.000 0.077 0.000 0.818 158 A HN 0.833 nan 8.150 nan 0.000 0.443 159 Y N 0.717 121.053 120.300 0.061 0.000 2.145 159 Y HA -0.161 4.398 4.550 0.014 0.000 0.286 159 Y C 1.901 177.870 175.900 0.115 0.000 1.145 159 Y CA 1.840 59.996 58.100 0.093 0.000 1.148 159 Y CB -0.485 38.033 38.460 0.096 0.000 0.981 159 Y HN 0.204 nan 8.280 nan 0.000 0.507 160 L N 0.170 121.349 121.223 -0.073 0.000 1.989 160 L HA -0.239 4.112 4.340 0.019 0.000 0.211 160 L C 2.386 179.184 176.870 -0.120 0.000 1.071 160 L CA 2.136 56.893 54.840 -0.137 0.000 0.749 160 L CB -0.659 41.418 42.059 0.030 0.000 0.890 160 L HN 0.216 nan 8.230 nan 0.000 0.431 161 E N -0.585 119.583 120.200 -0.053 0.000 2.274 161 E HA -0.066 4.296 4.350 0.019 0.000 0.194 161 E C 1.702 178.275 176.600 -0.046 0.000 0.996 161 E CA 0.698 57.074 56.400 -0.041 0.000 0.840 161 E CB 0.092 29.780 29.700 -0.020 0.000 0.772 161 E HN 0.548 nan 8.360 nan 0.000 0.491 162 G N -0.542 108.228 108.800 -0.050 0.000 2.508 162 G HA2 -0.070 3.902 3.960 0.019 0.000 0.217 162 G HA3 -0.070 3.902 3.960 0.019 0.000 0.217 162 G C 1.332 176.215 174.900 -0.028 0.000 2.004 162 G CA 0.416 45.500 45.100 -0.027 0.000 0.750 162 G HN 0.064 nan 8.290 nan 0.000 0.730 163 T N 0.654 115.228 114.554 0.033 0.000 2.653 163 T HA -0.275 4.086 4.350 0.019 0.000 0.268 163 T C 2.289 177.061 174.700 0.120 0.000 1.035 163 T CA 1.699 63.908 62.100 0.181 0.000 1.154 163 T CB -0.742 68.347 68.868 0.368 0.000 0.862 163 T HN 0.362 nan 8.240 nan 0.000 0.441 164 c N 0.954 119.379 118.600 -0.291 0.000 2.413 164 c HA -0.086 4.495 4.570 0.019 0.000 0.278 164 c C 2.808 176.910 174.090 0.020 0.000 1.224 164 c CA 0.876 57.089 56.329 -0.193 0.000 1.732 164 c CB -1.264 40.972 42.510 -0.456 0.000 2.050 164 c HN 0.413 nan 8.230 nan 0.000 0.463 165 V N 0.504 120.394 119.914 -0.040 0.000 2.255 165 V HA -0.246 3.885 4.120 0.019 0.000 0.247 165 V C 2.382 178.453 176.094 -0.038 0.000 1.051 165 V CA 2.606 64.895 62.300 -0.017 0.000 1.018 165 V CB -0.891 30.911 31.823 -0.036 0.000 0.641 165 V HN 0.600 nan 8.190 nan 0.000 0.445 166 E N -1.215 118.938 120.200 -0.079 0.000 2.058 166 E HA -0.261 4.100 4.350 0.019 0.000 0.194 166 E C 1.987 178.407 176.600 -0.301 0.000 0.997 166 E CA 2.161 58.440 56.400 -0.203 0.000 0.801 166 E CB -0.237 29.304 29.700 -0.264 0.000 0.746 166 E HN 0.715 nan 8.360 nan 0.000 0.450 167 W N 0.267 121.461 121.300 -0.176 0.000 2.381 167 W HA -0.100 4.569 4.660 0.016 0.000 0.301 167 W C 2.135 178.336 176.519 -0.530 0.000 1.205 167 W CA 0.294 57.393 57.345 -0.409 0.000 1.285 167 W CB -0.489 28.777 29.460 -0.324 0.000 1.133 167 W HN 0.157 nan 8.180 nan 0.000 0.521 168 L N 1.293 122.534 121.223 0.030 0.000 2.081 168 L HA -0.210 4.142 4.340 0.019 0.000 0.212 168 L C 2.430 179.277 176.870 -0.038 0.000 1.080 168 L CA 2.001 56.891 54.840 0.082 0.000 0.754 168 L CB -0.830 41.306 42.059 0.127 0.000 0.893 168 L HN 0.013 nan 8.230 nan 0.000 0.433 169 R N -0.534 119.908 120.500 -0.097 0.000 2.066 169 R HA -0.203 4.149 4.340 0.019 0.000 0.232 169 R C 2.567 178.769 176.300 -0.162 0.000 1.131 169 R CA 1.534 57.560 56.100 -0.124 0.000 0.955 169 R CB -0.266 29.958 30.300 -0.127 0.000 0.851 169 R HN 0.467 nan 8.270 nan 0.000 0.432 170 R N -0.466 119.888 120.500 -0.243 0.000 2.083 170 R HA -0.200 4.152 4.340 0.019 0.000 0.237 170 R C 1.930 178.192 176.300 -0.063 0.000 1.137 170 R CA 2.019 57.985 56.100 -0.223 0.000 0.951 170 R CB -0.616 29.455 30.300 -0.382 0.000 0.851 170 R HN 0.247 nan 8.270 nan 0.000 0.434 171 Y N 0.787 121.122 120.300 0.058 0.000 2.165 171 Y HA -0.150 4.411 4.550 0.019 0.000 0.286 171 Y C 2.167 177.897 175.900 -0.283 0.000 1.155 171 Y CA 0.962 59.059 58.100 -0.007 0.000 1.164 171 Y CB -0.674 37.771 38.460 -0.026 0.000 0.978 171 Y HN 0.069 nan 8.280 nan 0.000 0.513 172 L N -0.089 121.050 121.223 -0.140 0.000 2.141 172 L HA -0.208 4.144 4.340 0.019 0.000 0.209 172 L C 2.640 179.337 176.870 -0.288 0.000 1.094 172 L CA 1.751 56.409 54.840 -0.304 0.000 0.763 172 L CB -0.684 41.197 42.059 -0.296 0.000 0.908 172 L HN 0.265 nan 8.230 nan 0.000 0.437 173 K N -0.694 119.596 120.400 -0.184 0.000 2.217 173 K HA -0.102 4.230 4.320 0.019 0.000 0.202 173 K C 1.683 178.200 176.600 -0.140 0.000 1.051 173 K CA 1.431 57.633 56.287 -0.142 0.000 0.952 173 K CB -0.634 31.808 32.500 -0.096 0.000 0.736 173 K HN 0.325 nan 8.250 nan 0.000 0.453 174 N N -0.177 118.436 118.700 -0.145 0.000 2.290 174 N HA 0.012 4.764 4.740 0.019 0.000 0.179 174 N C 1.687 177.018 175.510 -0.299 0.000 1.016 174 N CA 1.315 54.323 53.050 -0.070 0.000 0.871 174 N CB 0.325 38.925 38.487 0.189 0.000 0.987 174 N HN 0.472 nan 8.380 nan 0.000 0.431 175 G N -0.336 107.923 108.800 -0.902 0.000 3.651 175 G HA2 -0.004 3.967 3.960 0.019 0.000 0.279 175 G HA3 -0.004 3.967 3.960 0.019 0.000 0.279 175 G C 0.970 175.355 174.900 -0.859 0.000 1.024 175 G CA -0.368 43.778 45.100 -1.589 0.000 0.813 175 G HN 0.196 nan 8.290 nan 0.000 0.518 176 N N 1.311 119.713 118.700 -0.498 0.000 2.084 176 N HA -0.146 4.606 4.740 0.019 0.000 0.190 176 N C 2.501 177.905 175.510 -0.176 0.000 1.030 176 N CA 1.348 54.214 53.050 -0.307 0.000 0.849 176 N CB 0.037 38.390 38.487 -0.224 0.000 1.012 176 N HN 0.227 nan 8.380 nan 0.000 0.423 177 A N 0.399 123.138 122.820 -0.135 0.000 1.917 177 A HA -0.149 4.182 4.320 0.019 0.000 0.219 177 A C 2.361 179.929 177.584 -0.027 0.000 1.182 177 A CA 2.207 54.210 52.037 -0.056 0.000 0.633 177 A CB -1.152 17.828 19.000 -0.033 0.000 0.819 177 A HN 0.444 nan 8.150 nan 0.000 0.448 178 T N 0.409 114.931 114.554 -0.053 0.000 2.643 178 T HA -0.093 4.268 4.350 0.019 0.000 0.264 178 T C 1.838 176.571 174.700 0.055 0.000 1.045 178 T CA 1.583 63.703 62.100 0.034 0.000 1.155 178 T CB -0.457 68.510 68.868 0.163 0.000 0.863 178 T HN 0.354 nan 8.240 nan 0.000 0.420 179 L N 0.368 121.590 121.223 -0.001 0.000 2.079 179 L HA -0.070 4.282 4.340 0.019 0.000 0.210 179 L C 2.310 179.266 176.870 0.143 0.000 1.081 179 L CA 0.674 55.568 54.840 0.090 0.000 0.752 179 L CB -0.532 41.525 42.059 -0.003 0.000 0.896 179 L HN 0.173 nan 8.230 nan 0.000 0.433 180 L N 0.099 121.369 121.223 0.079 0.000 2.362 180 L HA -0.082 4.269 4.340 0.019 0.000 0.219 180 L C 1.637 178.592 176.870 0.142 0.000 1.134 180 L CA 0.851 55.752 54.840 0.101 0.000 0.807 180 L CB -0.806 41.285 42.059 0.054 0.000 0.927 180 L HN 0.273 nan 8.230 nan 0.000 0.447 181 R N -0.712 119.878 120.500 0.149 0.000 2.678 181 R HA 0.036 4.388 4.340 0.019 0.000 0.264 181 R C -0.537 175.927 176.300 0.274 0.000 0.995 181 R CA 0.711 56.907 56.100 0.161 0.000 1.098 181 R CB 0.010 30.370 30.300 0.099 0.000 0.949 181 R HN 0.052 nan 8.270 nan 0.000 0.422 182 T N 2.457 117.156 114.554 0.242 0.000 3.109 182 T HA 0.182 4.543 4.350 0.019 0.000 0.311 182 T C -1.743 173.118 174.700 0.269 0.000 1.011 182 T CA -0.770 61.508 62.100 0.298 0.000 1.026 182 T CB 1.162 70.158 68.868 0.214 0.000 1.047 182 T HN 0.621 nan 8.240 nan 0.000 0.448 183 D N 2.811 123.417 120.400 0.343 0.000 2.427 183 D HA 0.325 4.976 4.640 0.019 0.000 0.226 183 D C 0.036 176.470 176.300 0.223 0.000 1.076 183 D CA -0.235 53.918 54.000 0.256 0.000 0.849 183 D CB 1.598 42.548 40.800 0.251 0.000 1.052 183 D HN 0.371 nan 8.370 nan 0.000 0.515 184 S N 3.271 119.069 115.700 0.163 0.000 2.563 184 S HA 0.149 4.631 4.470 0.019 0.000 0.284 184 S C -1.980 172.639 174.600 0.032 0.000 1.331 184 S CA -0.759 57.499 58.200 0.096 0.000 1.047 184 S CB 0.451 63.706 63.200 0.092 0.000 0.859 184 S HN 0.388 nan 8.310 nan 0.000 0.514 185 P HA 0.262 nan 4.420 nan 0.000 0.277 185 P C -0.989 176.345 177.300 0.056 0.000 1.240 185 P CA -0.502 62.603 63.100 0.009 0.000 0.798 185 P CB 0.575 32.148 31.700 -0.212 0.000 0.979 186 K N 1.102 121.577 120.400 0.125 0.000 2.244 186 K HA 0.678 5.009 4.320 0.019 0.000 0.260 186 K C -0.512 176.195 176.600 0.178 0.000 0.951 186 K CA -0.691 55.668 56.287 0.119 0.000 0.826 186 K CB 2.522 35.091 32.500 0.115 0.000 1.108 186 K HN 0.525 nan 8.250 nan 0.000 0.433 187 A N 3.638 126.549 122.820 0.151 0.000 2.342 187 A HA 0.587 4.918 4.320 0.019 0.000 0.323 187 A C -0.806 176.933 177.584 0.258 0.000 1.125 187 A CA -0.723 51.425 52.037 0.186 0.000 0.785 187 A CB 0.770 19.809 19.000 0.066 0.000 1.221 187 A HN 0.896 nan 8.150 nan 0.000 0.463 188 H N -0.191 118.995 119.070 0.194 0.000 2.894 188 H HA 0.774 5.341 4.556 0.019 0.000 0.368 188 H C -1.780 173.748 175.328 0.333 0.000 1.181 188 H CA -1.208 54.956 56.048 0.194 0.000 1.146 188 H CB 1.001 30.837 29.762 0.123 0.000 1.839 188 H HN 0.350 nan 8.280 nan 0.000 0.557 189 V N 1.999 122.119 119.914 0.344 0.000 2.513 189 V HA 0.388 4.519 4.120 0.019 0.000 0.299 189 V C 0.509 176.932 176.094 0.549 0.000 1.035 189 V CA -0.399 62.163 62.300 0.437 0.000 0.889 189 V CB 1.515 33.665 31.823 0.546 0.000 0.988 189 V HN 1.071 nan 8.190 nan 0.000 0.440 190 T N 0.330 115.148 114.554 0.440 0.000 2.949 190 T HA 0.565 4.927 4.350 0.019 0.000 0.287 190 T C -0.749 173.817 174.700 -0.223 0.000 1.034 190 T CA -0.654 61.598 62.100 0.252 0.000 1.018 190 T CB 1.956 71.014 68.868 0.317 0.000 1.135 190 T HN 0.721 nan 8.240 nan 0.000 0.532 191 H N 0.554 119.094 119.070 -0.884 0.000 2.600 191 H HA 0.410 4.978 4.556 0.019 0.000 0.357 191 H C -1.223 173.437 175.328 -1.112 0.000 1.106 191 H CA -0.500 54.875 56.048 -1.122 0.000 1.193 191 H CB 1.371 30.051 29.762 -1.802 0.000 1.594 191 H HN 0.770 nan 8.280 nan 0.000 0.526 192 H N 1.913 120.687 119.070 -0.494 0.000 2.894 192 H HA 0.141 4.708 4.556 0.019 0.000 0.367 192 H C 0.043 175.182 175.328 -0.314 0.000 1.144 192 H CA -0.608 55.283 56.048 -0.262 0.000 1.180 192 H CB 2.022 31.662 29.762 -0.204 0.000 1.758 192 H HN 0.675 nan 8.280 nan 0.000 0.541 193 S N 2.735 118.411 115.700 -0.040 0.000 2.596 193 S HA 0.495 4.976 4.470 0.019 0.000 0.260 193 S C 0.256 174.806 174.600 -0.085 0.000 1.336 193 S CA -0.536 57.626 58.200 -0.064 0.000 0.993 193 S CB 1.340 64.535 63.200 -0.009 0.000 0.923 193 S HN 0.609 nan 8.310 nan 0.000 0.567 194 R N 0.046 120.495 120.500 -0.085 0.000 2.629 194 R HA 0.370 4.722 4.340 0.019 0.000 0.266 194 R C -3.224 173.040 176.300 -0.060 0.000 1.051 194 R CA -2.006 54.046 56.100 -0.081 0.000 0.895 194 R CB 1.571 31.803 30.300 -0.112 0.000 1.246 194 R HN 0.446 nan 8.270 nan 0.000 0.459 195 P HA -0.182 nan 4.420 nan 0.000 0.257 195 P C 0.080 177.357 177.300 -0.038 0.000 1.153 195 P CA 1.023 64.101 63.100 -0.037 0.000 0.762 195 P CB 0.240 31.920 31.700 -0.033 0.000 0.743 196 E N 2.525 122.708 120.200 -0.029 0.000 3.063 196 E HA -0.298 4.064 4.350 0.019 0.000 0.330 196 E C -0.210 176.372 176.600 -0.031 0.000 1.434 196 E CA 1.370 57.755 56.400 -0.026 0.000 1.556 196 E CB -1.820 27.866 29.700 -0.023 0.000 1.827 196 E HN 0.467 nan 8.360 nan 0.000 0.526 197 D N 2.002 122.382 120.400 -0.034 0.000 2.434 197 D HA 0.336 4.987 4.640 0.019 0.000 0.232 197 D C -0.239 176.029 176.300 -0.055 0.000 1.166 197 D CA 0.149 54.129 54.000 -0.034 0.000 0.830 197 D CB 0.134 40.918 40.800 -0.027 0.000 0.960 197 D HN 0.159 nan 8.370 nan 0.000 0.497 198 K N -0.113 120.243 120.400 -0.074 0.000 2.259 198 K HA 0.637 4.968 4.320 0.019 0.000 0.249 198 K C -0.619 175.888 176.600 -0.155 0.000 0.942 198 K CA -0.993 55.225 56.287 -0.114 0.000 0.816 198 K CB 2.699 35.132 32.500 -0.111 0.000 1.155 198 K HN 0.025 nan 8.250 nan 0.000 0.428 199 V N -1.954 117.817 119.914 -0.237 0.000 3.078 199 V HA 0.677 4.808 4.120 0.019 0.000 0.311 199 V C -0.734 175.101 176.094 -0.432 0.000 1.138 199 V CA -0.737 61.343 62.300 -0.366 0.000 1.007 199 V CB 2.108 33.606 31.823 -0.542 0.000 1.045 199 V HN 0.646 nan 8.190 nan 0.000 0.432 200 T N 4.428 118.713 114.554 -0.447 0.000 2.767 200 T HA 0.677 5.038 4.350 0.019 0.000 0.284 200 T C -0.336 174.091 174.700 -0.455 0.000 0.973 200 T CA -0.162 61.714 62.100 -0.374 0.000 0.996 200 T CB 0.784 69.521 68.868 -0.218 0.000 0.927 200 T HN 0.618 nan 8.240 nan 0.000 0.456 201 L N 3.518 124.456 121.223 -0.475 0.000 2.307 201 L HA 0.629 4.980 4.340 0.019 0.000 0.284 201 L C 0.310 177.112 176.870 -0.112 0.000 1.023 201 L CA -0.852 53.769 54.840 -0.365 0.000 0.810 201 L CB 1.570 43.306 42.059 -0.539 0.000 1.231 201 L HN 0.431 nan 8.230 nan 0.000 0.423 202 R N 2.536 123.101 120.500 0.108 0.000 2.439 202 R HA 0.423 4.774 4.340 0.019 0.000 0.310 202 R C -1.343 175.118 176.300 0.267 0.000 0.955 202 R CA -0.423 55.741 56.100 0.105 0.000 0.853 202 R CB 1.566 31.752 30.300 -0.191 0.000 1.171 202 R HN 0.701 nan 8.270 nan 0.000 0.449 203 c N 6.717 125.520 118.600 0.339 0.000 2.265 203 c HA 0.546 5.127 4.570 0.019 0.000 0.332 203 c C -0.977 173.149 174.090 0.061 0.000 1.248 203 c CA -0.589 55.841 56.329 0.168 0.000 1.727 203 c CB -0.729 41.693 42.510 -0.146 0.000 2.348 203 c HN 0.878 nan 8.230 nan 0.000 0.519 204 W N 4.174 125.454 121.300 -0.032 0.000 2.551 204 W HA 0.634 5.306 4.660 0.019 0.000 0.330 204 W C -0.039 176.520 176.519 0.066 0.000 1.063 204 W CA -0.390 56.970 57.345 0.025 0.000 1.222 204 W CB 1.477 30.795 29.460 -0.236 0.000 1.349 204 W HN 0.879 nan 8.180 nan 0.000 0.536 205 A N 4.025 127.100 122.820 0.425 0.000 2.343 205 A HA 0.906 5.237 4.320 0.019 0.000 0.308 205 A C -1.490 176.442 177.584 0.580 0.000 1.092 205 A CA -0.600 51.640 52.037 0.338 0.000 0.751 205 A CB 0.702 19.739 19.000 0.062 0.000 1.203 205 A HN 0.677 nan 8.150 nan 0.000 0.452 206 L N 1.158 122.688 121.223 0.510 0.000 2.393 206 L HA 0.740 5.091 4.340 0.019 0.000 0.260 206 L C 1.028 178.109 176.870 0.352 0.000 1.002 206 L CA -0.259 54.842 54.840 0.435 0.000 0.818 206 L CB 2.255 44.502 42.059 0.314 0.000 1.369 206 L HN 1.343 nan 8.230 nan 0.000 0.412 207 G N 1.571 110.481 108.800 0.182 0.000 2.160 207 G HA2 -0.281 3.690 3.960 0.019 0.000 0.244 207 G HA3 -0.281 3.690 3.960 0.019 0.000 0.244 207 G C -0.365 174.634 174.900 0.165 0.000 1.022 207 G CA 0.465 45.631 45.100 0.111 0.000 0.741 207 G HN 0.571 nan 8.290 nan 0.000 0.508 208 F N -1.179 118.835 119.950 0.106 0.000 2.425 208 F HA 0.861 5.399 4.527 0.019 0.000 0.331 208 F C -0.266 175.705 175.800 0.284 0.000 1.085 208 F CA -2.460 55.564 58.000 0.040 0.000 1.028 208 F CB 1.282 40.108 39.000 -0.289 0.000 1.177 208 F HN 0.142 nan 8.300 nan 0.000 0.487 209 Y N 3.226 123.726 120.300 0.332 0.000 2.470 209 Y HA 0.567 5.129 4.550 0.019 0.000 0.341 209 Y C -2.889 173.290 175.900 0.465 0.000 1.021 209 Y CA -2.493 55.830 58.100 0.372 0.000 1.025 209 Y CB 2.485 41.102 38.460 0.262 0.000 1.266 209 Y HN 0.452 nan 8.280 nan 0.000 0.448 210 P HA 0.257 nan 4.420 nan 0.000 0.293 210 P C -0.227 177.001 177.300 -0.120 0.000 1.298 210 P CA 0.389 63.018 63.100 -0.785 0.000 0.757 210 P CB 0.694 31.996 31.700 -0.663 0.000 1.262 211 A N -1.375 121.151 122.820 -0.490 0.000 2.066 211 A HA -0.034 4.298 4.320 0.019 0.000 0.218 211 A C 0.324 177.929 177.584 0.035 0.000 1.157 211 A CA 1.005 52.759 52.037 -0.472 0.000 0.670 211 A CB -1.374 16.916 19.000 -1.184 0.000 0.804 211 A HN 0.455 nan 8.150 nan 0.000 0.453 212 D N -0.542 119.830 120.400 -0.047 0.000 2.458 212 D HA 0.488 5.139 4.640 0.019 0.000 0.243 212 D C -0.433 175.891 176.300 0.040 0.000 1.146 212 D CA 0.950 54.929 54.000 -0.035 0.000 0.877 212 D CB 0.839 41.569 40.800 -0.118 0.000 1.176 212 D HN 0.345 nan 8.370 nan 0.000 0.461 213 I N 0.650 121.225 120.570 0.008 0.000 2.897 213 I HA 0.255 4.437 4.170 0.019 0.000 0.299 213 I C -1.401 174.697 176.117 -0.031 0.000 1.527 213 I CA -0.279 61.002 61.300 -0.032 0.000 0.979 213 I CB 2.101 39.906 38.000 -0.326 0.000 1.360 213 I HN 0.194 nan 8.210 nan 0.000 0.495 214 T N 6.198 120.760 114.554 0.012 0.000 2.928 214 T HA 0.581 4.942 4.350 0.019 0.000 0.296 214 T C -1.022 173.747 174.700 0.116 0.000 1.000 214 T CA -0.452 61.669 62.100 0.035 0.000 0.989 214 T CB 1.367 70.228 68.868 -0.013 0.000 1.005 214 T HN 0.275 nan 8.240 nan 0.000 0.442 215 L N 3.769 125.023 121.223 0.053 0.000 2.333 215 L HA 0.759 5.110 4.340 0.019 0.000 0.280 215 L C 0.256 177.154 176.870 0.048 0.000 1.004 215 L CA -0.810 54.051 54.840 0.035 0.000 0.820 215 L CB 1.870 43.915 42.059 -0.022 0.000 1.247 215 L HN 0.797 nan 8.230 nan 0.000 0.416 216 T N -2.049 112.541 114.554 0.059 0.000 2.909 216 T HA 0.524 4.886 4.350 0.019 0.000 0.299 216 T C -1.357 173.352 174.700 0.014 0.000 1.073 216 T CA -0.699 61.449 62.100 0.079 0.000 0.999 216 T CB 1.417 70.355 68.868 0.117 0.000 1.098 216 T HN 0.397 nan 8.240 nan 0.000 0.477 217 W N 1.515 122.916 121.300 0.169 0.000 2.478 217 W HA 0.531 5.202 4.660 0.019 0.000 0.318 217 W C 0.169 176.802 176.519 0.190 0.000 1.062 217 W CA -0.589 56.883 57.345 0.212 0.000 1.210 217 W CB 1.760 31.335 29.460 0.193 0.000 1.325 217 W HN 0.611 nan 8.180 nan 0.000 0.496 218 Q N 3.194 123.307 119.800 0.521 0.000 2.342 218 Q HA 0.571 4.922 4.340 0.019 0.000 0.267 218 Q C -1.384 174.797 176.000 0.302 0.000 1.038 218 Q CA -1.461 54.531 55.803 0.314 0.000 0.832 218 Q CB 2.921 31.763 28.738 0.174 0.000 1.323 218 Q HN 0.371 nan 8.270 nan 0.000 0.448 219 L N 3.763 125.061 121.223 0.125 0.000 2.305 219 L HA 0.270 4.622 4.340 0.019 0.000 0.284 219 L C 0.578 177.419 176.870 -0.049 0.000 1.013 219 L CA 0.136 54.913 54.840 -0.105 0.000 0.819 219 L CB 0.916 42.849 42.059 -0.210 0.000 1.227 219 L HN 0.840 nan 8.230 nan 0.000 0.417 220 N N 3.275 121.948 118.700 -0.045 0.000 2.707 220 N HA -0.285 4.466 4.740 0.019 0.000 0.245 220 N C 0.411 175.937 175.510 0.026 0.000 1.103 220 N CA 1.934 54.988 53.050 0.005 0.000 0.882 220 N CB -1.187 37.307 38.487 0.012 0.000 1.160 220 N HN 1.149 nan 8.380 nan 0.000 0.587 221 G N -1.365 107.458 108.800 0.038 0.000 2.313 221 G HA2 0.254 4.226 3.960 0.019 0.000 0.098 221 G HA3 0.254 4.226 3.960 0.019 0.000 0.098 221 G C -0.083 174.834 174.900 0.028 0.000 1.736 221 G CA 1.084 46.205 45.100 0.035 0.000 1.073 221 G HN 0.938 nan 8.290 nan 0.000 0.293 222 E N 1.486 121.700 120.200 0.023 0.000 2.422 222 E HA 0.510 4.871 4.350 0.019 0.000 0.260 222 E C 0.210 176.833 176.600 0.039 0.000 1.108 222 E CA 0.517 56.929 56.400 0.021 0.000 0.943 222 E CB -0.018 29.694 29.700 0.019 0.000 0.961 222 E HN 0.636 nan 8.360 nan 0.000 0.443 223 E N -0.397 119.822 120.200 0.032 0.000 2.349 223 E HA 0.413 4.775 4.350 0.019 0.000 0.262 223 E C -0.371 176.288 176.600 0.097 0.000 1.088 223 E CA -0.461 55.975 56.400 0.061 0.000 0.899 223 E CB 1.071 30.785 29.700 0.023 0.000 1.044 223 E HN 0.461 nan 8.360 nan 0.000 0.420 224 L N 3.250 124.567 121.223 0.157 0.000 2.287 224 L HA 0.293 4.644 4.340 0.019 0.000 0.280 224 L C 0.742 177.689 176.870 0.128 0.000 1.055 224 L CA -0.035 54.901 54.840 0.160 0.000 0.863 224 L CB 0.545 42.743 42.059 0.233 0.000 1.245 224 L HN 0.608 nan 8.230 nan 0.000 0.432 225 I N 2.160 122.778 120.570 0.080 0.000 3.025 225 I HA -0.141 4.040 4.170 0.019 0.000 0.236 225 I C 2.335 178.480 176.117 0.047 0.000 1.063 225 I CA 0.398 61.731 61.300 0.057 0.000 1.476 225 I CB 0.134 38.153 38.000 0.032 0.000 1.331 225 I HN 0.803 nan 8.210 nan 0.000 0.457 226 Q N 0.778 120.600 119.800 0.036 0.000 2.142 226 Q HA -0.317 4.035 4.340 0.019 0.000 0.213 226 Q C 1.118 177.132 176.000 0.024 0.000 1.004 226 Q CA 2.555 58.373 55.803 0.025 0.000 0.883 226 Q CB -1.081 27.669 28.738 0.020 0.000 0.939 226 Q HN 0.520 nan 8.270 nan 0.000 0.413 227 D N -0.038 120.380 120.400 0.029 0.000 2.338 227 D HA 0.165 4.816 4.640 0.019 0.000 0.208 227 D C 0.744 177.057 176.300 0.021 0.000 0.997 227 D CA -0.029 53.981 54.000 0.016 0.000 0.880 227 D CB 0.005 40.806 40.800 0.002 0.000 0.980 227 D HN 0.257 nan 8.370 nan 0.000 0.509 228 M N 1.391 121.022 119.600 0.052 0.000 2.235 228 M HA -0.094 4.398 4.480 0.019 0.000 0.336 228 M C -0.036 176.313 176.300 0.082 0.000 1.146 228 M CA 0.957 56.311 55.300 0.090 0.000 1.018 228 M CB 0.606 33.304 32.600 0.163 0.000 1.694 228 M HN -0.164 nan 8.290 nan 0.000 0.451 229 E N 4.404 124.675 120.200 0.118 0.000 2.222 229 E HA 0.569 4.930 4.350 0.019 0.000 0.267 229 E C -1.832 174.835 176.600 0.111 0.000 0.884 229 E CA -0.905 55.561 56.400 0.109 0.000 0.764 229 E CB 1.298 31.086 29.700 0.146 0.000 1.169 229 E HN 0.533 nan 8.360 nan 0.000 0.413 230 L N 1.353 122.520 121.223 -0.093 0.000 2.403 230 L HA 0.696 5.047 4.340 0.019 0.000 0.253 230 L C -0.747 175.777 176.870 -0.578 0.000 1.045 230 L CA -1.251 53.378 54.840 -0.352 0.000 0.845 230 L CB 0.336 42.290 42.059 -0.174 0.000 1.447 230 L HN 0.240 nan 8.230 nan 0.000 0.411 231 V N -2.591 116.813 119.914 -0.850 0.000 2.881 231 V HA 0.678 4.810 4.120 0.019 0.000 0.316 231 V C -0.022 175.862 176.094 -0.349 0.000 1.070 231 V CA -0.749 61.168 62.300 -0.638 0.000 0.976 231 V CB 1.524 32.825 31.823 -0.869 0.000 1.038 231 V HN 0.807 nan 8.190 nan 0.000 0.446 232 E N 1.660 121.739 120.200 -0.202 0.000 2.465 232 E HA 0.084 4.445 4.350 0.019 0.000 0.260 232 E C 0.402 176.971 176.600 -0.052 0.000 0.980 232 E CA 0.300 56.642 56.400 -0.097 0.000 0.927 232 E CB 0.298 29.967 29.700 -0.052 0.000 0.934 232 E HN 0.862 nan 8.360 nan 0.000 0.459 233 T N 4.410 118.975 114.554 0.018 0.000 2.939 233 T HA 0.025 4.386 4.350 0.019 0.000 0.312 233 T C 0.733 175.536 174.700 0.172 0.000 1.064 233 T CA 0.460 62.643 62.100 0.139 0.000 1.136 233 T CB 0.120 69.084 68.868 0.160 0.000 1.035 233 T HN 0.425 nan 8.240 nan 0.000 0.538 234 R N 2.118 122.762 120.500 0.241 0.000 2.698 234 R HA 0.531 4.882 4.340 0.019 0.000 0.275 234 R C -3.394 173.005 176.300 0.165 0.000 1.001 234 R CA -2.502 53.721 56.100 0.206 0.000 0.896 234 R CB 1.448 31.814 30.300 0.110 0.000 1.218 234 R HN 0.278 nan 8.270 nan 0.000 0.462 235 P HA 0.063 nan 4.420 nan 0.000 0.276 235 P C 0.215 177.356 177.300 -0.264 0.000 1.235 235 P CA -0.057 62.752 63.100 -0.486 0.000 0.772 235 P CB 1.550 32.980 31.700 -0.450 0.000 0.871 236 A N 3.610 126.251 122.820 -0.297 0.000 2.067 236 A HA 0.163 4.494 4.320 0.019 0.000 0.219 236 A C 1.701 179.199 177.584 -0.143 0.000 1.158 236 A CA 1.483 53.430 52.037 -0.150 0.000 0.661 236 A CB -1.405 17.515 19.000 -0.132 0.000 0.801 236 A HN 0.722 nan 8.150 nan 0.000 0.452 237 G N -0.384 108.287 108.800 -0.214 0.000 2.157 237 G HA2 -0.230 3.742 3.960 0.019 0.000 0.239 237 G HA3 -0.230 3.742 3.960 0.019 0.000 0.239 237 G C 0.059 174.877 174.900 -0.138 0.000 0.982 237 G CA 0.769 45.773 45.100 -0.159 0.000 0.650 237 G HN 0.894 nan 8.290 nan 0.000 0.527 238 D N -1.061 119.247 120.400 -0.154 0.000 2.571 238 D HA 0.461 5.112 4.640 0.019 0.000 0.239 238 D C 1.632 177.853 176.300 -0.131 0.000 1.267 238 D CA 0.432 54.362 54.000 -0.117 0.000 0.823 238 D CB -0.221 40.528 40.800 -0.085 0.000 1.056 238 D HN 1.462 nan 8.370 nan 0.000 0.494 239 G N 0.291 108.982 108.800 -0.181 0.000 2.284 239 G HA2 -0.292 3.679 3.960 0.019 0.000 0.230 239 G HA3 -0.292 3.679 3.960 0.019 0.000 0.230 239 G C 0.631 175.441 174.900 -0.150 0.000 1.021 239 G CA 0.402 45.404 45.100 -0.163 0.000 0.619 239 G HN 0.845 nan 8.290 nan 0.000 0.510 240 T N -1.125 113.321 114.554 -0.181 0.000 2.824 240 T HA 0.740 5.101 4.350 0.019 0.000 0.277 240 T C 0.042 174.462 174.700 -0.467 0.000 0.975 240 T CA -0.282 61.743 62.100 -0.124 0.000 0.966 240 T CB 1.649 70.476 68.868 -0.068 0.000 1.054 240 T HN 0.457 nan 8.240 nan 0.000 0.533 241 F N 0.126 119.790 119.950 -0.476 0.000 2.631 241 F HA 0.614 5.153 4.527 0.019 0.000 0.328 241 F C 0.158 175.423 175.800 -0.892 0.000 1.067 241 F CA -0.821 56.786 58.000 -0.655 0.000 0.969 241 F CB 2.241 40.800 39.000 -0.735 0.000 1.332 241 F HN 0.877 nan 8.300 nan 0.000 0.490 242 Q N 0.896 120.614 119.800 -0.137 0.000 2.462 242 Q HA 0.704 5.055 4.340 0.019 0.000 0.285 242 Q C -1.916 174.355 176.000 0.453 0.000 1.035 242 Q CA -1.197 54.775 55.803 0.282 0.000 0.799 242 Q CB 3.610 32.530 28.738 0.303 0.000 1.452 242 Q HN 0.673 nan 8.270 nan 0.000 0.404 243 K N 1.013 121.728 120.400 0.525 0.000 2.597 243 K HA 0.530 4.861 4.320 0.019 0.000 0.282 243 K C -2.042 174.673 176.600 0.193 0.000 0.975 243 K CA -0.553 55.883 56.287 0.248 0.000 0.867 243 K CB 1.926 34.572 32.500 0.243 0.000 1.465 243 K HN 0.841 nan 8.250 nan 0.000 0.417 244 W N 0.776 122.011 121.300 -0.108 0.000 3.118 244 W HA 0.819 5.491 4.660 0.020 0.000 0.328 244 W C -2.078 174.334 176.519 -0.178 0.000 1.239 244 W CA -1.017 56.150 57.345 -0.297 0.000 1.176 244 W CB 1.296 30.207 29.460 -0.915 0.000 1.433 244 W HN 0.720 nan 8.180 nan 0.000 0.562 245 A N 2.051 125.118 122.820 0.413 0.000 2.486 245 A HA 0.767 5.098 4.320 0.019 0.000 0.300 245 A C -0.865 177.116 177.584 0.661 0.000 1.048 245 A CA -0.267 52.035 52.037 0.442 0.000 0.696 245 A CB 1.668 20.811 19.000 0.237 0.000 1.278 245 A HN 1.157 nan 8.150 nan 0.000 0.405 246 S N 0.087 116.121 115.700 0.557 0.000 2.618 246 S HA 0.888 5.369 4.470 0.019 0.000 0.277 246 S C -1.229 173.373 174.600 0.004 0.000 1.138 246 S CA -0.476 57.885 58.200 0.268 0.000 0.844 246 S CB 1.541 64.772 63.200 0.052 0.000 1.127 246 S HN 2.214 nan 8.310 nan 0.000 0.474 247 V N 0.736 120.449 119.914 -0.335 0.000 3.000 247 V HA 0.605 4.736 4.120 0.019 0.000 0.300 247 V C -1.706 174.101 176.094 -0.477 0.000 1.251 247 V CA -0.583 61.457 62.300 -0.433 0.000 0.972 247 V CB 2.114 33.507 31.823 -0.717 0.000 1.065 247 V HN 1.012 nan 8.190 nan 0.000 0.431 248 V N 6.714 126.418 119.914 -0.350 0.000 2.333 248 V HA 0.528 4.659 4.120 0.019 0.000 0.274 248 V C 0.124 175.992 176.094 -0.376 0.000 1.028 248 V CA -0.053 62.051 62.300 -0.327 0.000 0.851 248 V CB 1.346 33.048 31.823 -0.201 0.000 1.000 248 V HN 0.917 nan 8.190 nan 0.000 0.456 249 V N 4.193 123.816 119.914 -0.486 0.000 2.769 249 V HA 0.749 4.880 4.120 0.019 0.000 0.312 249 V C -2.698 173.246 176.094 -0.250 0.000 1.058 249 V CA -3.023 58.977 62.300 -0.500 0.000 0.952 249 V CB 1.795 33.040 31.823 -0.964 0.000 1.019 249 V HN 0.620 nan 8.190 nan 0.000 0.445 250 P HA 0.183 nan 4.420 nan 0.000 0.267 250 P C -0.370 176.892 177.300 -0.062 0.000 1.205 250 P CA -0.129 62.926 63.100 -0.075 0.000 0.765 250 P CB 0.331 32.005 31.700 -0.042 0.000 0.828 251 L N 3.654 124.846 121.223 -0.052 0.000 2.559 251 L HA 0.248 4.600 4.340 0.019 0.000 0.274 251 L C 1.366 178.248 176.870 0.019 0.000 1.205 251 L CA 1.959 56.793 54.840 -0.011 0.000 0.907 251 L CB -1.025 41.030 42.059 -0.008 0.000 1.153 251 L HN 0.779 nan 8.230 nan 0.000 0.490 252 G N 3.202 112.041 108.800 0.065 0.000 2.194 252 G HA2 -0.239 3.732 3.960 0.019 0.000 0.236 252 G HA3 -0.239 3.732 3.960 0.019 0.000 0.236 252 G C 0.897 175.872 174.900 0.125 0.000 0.987 252 G CA 0.284 45.438 45.100 0.091 0.000 0.635 252 G HN 0.562 nan 8.290 nan 0.000 0.520 253 K N 0.279 120.739 120.400 0.100 0.000 2.374 253 K HA 0.289 4.620 4.320 0.019 0.000 0.202 253 K C 1.752 178.582 176.600 0.383 0.000 1.040 253 K CA 0.640 56.988 56.287 0.103 0.000 1.085 253 K CB 0.459 32.890 32.500 -0.115 0.000 0.873 253 K HN 0.428 nan 8.250 nan 0.000 0.539 254 E N 1.208 121.593 120.200 0.307 0.000 2.086 254 E HA -0.248 4.113 4.350 0.019 0.000 0.200 254 E C 1.697 178.602 176.600 0.509 0.000 1.012 254 E CA 1.376 57.973 56.400 0.329 0.000 0.812 254 E CB -0.135 29.753 29.700 0.314 0.000 0.743 254 E HN 0.054 nan 8.360 nan 0.000 0.453 255 Q N -0.651 119.440 119.800 0.485 0.000 2.443 255 Q HA -0.117 4.235 4.340 0.019 0.000 0.213 255 Q C 0.736 176.920 176.000 0.307 0.000 0.982 255 Q CA 1.155 57.178 55.803 0.367 0.000 0.894 255 Q CB -0.257 28.622 28.738 0.235 0.000 0.947 255 Q HN 0.558 nan 8.270 nan 0.000 0.480 256 Y N -2.010 118.431 120.300 0.235 0.000 2.490 256 Y HA 0.072 4.633 4.550 0.019 0.000 0.281 256 Y C -0.378 175.501 175.900 -0.035 0.000 1.174 256 Y CA -0.484 57.656 58.100 0.068 0.000 1.295 256 Y CB 0.446 38.880 38.460 -0.045 0.000 1.062 256 Y HN -0.050 nan 8.280 nan 0.000 0.522 257 Y N -0.417 120.074 120.300 0.319 0.000 2.393 257 Y HA 0.431 4.993 4.550 0.019 0.000 0.341 257 Y C 0.087 176.301 175.900 0.523 0.000 0.988 257 Y CA -1.333 56.983 58.100 0.362 0.000 1.078 257 Y CB 1.720 40.296 38.460 0.194 0.000 1.203 257 Y HN -0.291 nan 8.280 nan 0.000 0.453 258 T N 2.245 117.196 114.554 0.662 0.000 2.812 258 T HA 0.291 4.652 4.350 0.019 0.000 0.282 258 T C -0.971 173.902 174.700 0.289 0.000 0.990 258 T CA -0.582 61.776 62.100 0.430 0.000 0.960 258 T CB 0.865 69.882 68.868 0.248 0.000 0.948 258 T HN 0.781 nan 8.240 nan 0.000 0.438 259 c N 4.928 123.365 118.600 -0.272 0.000 2.330 259 c HA 0.630 5.211 4.570 0.019 0.000 0.344 259 c C -0.536 173.339 174.090 -0.359 0.000 1.273 259 c CA -0.406 55.492 56.329 -0.719 0.000 1.879 259 c CB -1.259 40.480 42.510 -1.285 0.000 2.376 259 c HN 0.942 nan 8.230 nan 0.000 0.534 260 H N 3.141 122.028 119.070 -0.304 0.000 2.505 260 H HA 0.565 5.132 4.556 0.019 0.000 0.338 260 H C -0.421 174.708 175.328 -0.332 0.000 1.057 260 H CA -0.363 55.508 56.048 -0.294 0.000 1.202 260 H CB 1.538 31.192 29.762 -0.180 0.000 1.466 260 H HN 0.511 nan 8.280 nan 0.000 0.499 261 V N 4.646 124.354 119.914 -0.344 0.000 2.357 261 V HA 0.238 4.370 4.120 0.019 0.000 0.284 261 V C -0.921 174.979 176.094 -0.324 0.000 1.018 261 V CA -0.797 61.361 62.300 -0.236 0.000 0.841 261 V CB 0.241 31.961 31.823 -0.172 0.000 0.991 261 V HN 0.675 nan 8.190 nan 0.000 0.437 262 Y N 4.066 124.346 120.300 -0.034 0.000 2.356 262 Y HA 0.704 5.266 4.550 0.019 0.000 0.334 262 Y C 0.002 175.902 175.900 0.001 0.000 0.958 262 Y CA -0.444 57.648 58.100 -0.012 0.000 1.196 262 Y CB 1.348 39.794 38.460 -0.023 0.000 1.137 262 Y HN 0.799 nan 8.280 nan 0.000 0.485 263 H N 0.930 120.012 119.070 0.019 0.000 3.012 263 H HA 0.211 4.778 4.556 0.019 0.000 0.367 263 H C 0.366 175.699 175.328 0.008 0.000 1.211 263 H CA -0.804 55.226 56.048 -0.029 0.000 1.139 263 H CB 1.761 31.459 29.762 -0.106 0.000 1.838 263 H HN 0.653 nan 8.280 nan 0.000 0.550 264 Q N 1.750 121.281 119.800 -0.448 0.000 2.369 264 Q HA 0.053 4.404 4.340 0.019 0.000 0.206 264 Q C 1.128 177.129 176.000 0.002 0.000 0.963 264 Q CA 1.244 56.929 55.803 -0.197 0.000 0.894 264 Q CB 0.233 28.817 28.738 -0.257 0.000 0.965 264 Q HN 0.659 nan 8.270 nan 0.000 0.475 265 G N 0.872 109.799 108.800 0.211 0.000 2.985 265 G HA2 0.189 4.160 3.960 0.019 0.000 0.209 265 G HA3 0.189 4.160 3.960 0.019 0.000 0.209 265 G C 0.145 175.146 174.900 0.169 0.000 1.165 265 G CA -0.384 44.858 45.100 0.238 0.000 0.776 265 G HN 0.158 nan 8.290 nan 0.000 0.541 266 L N 0.905 122.215 121.223 0.146 0.000 2.265 266 L HA 0.264 4.616 4.340 0.019 0.000 0.288 266 L C -1.081 175.820 176.870 0.052 0.000 1.058 266 L CA -1.767 53.123 54.840 0.084 0.000 0.809 266 L CB 1.993 44.090 42.059 0.062 0.000 1.179 266 L HN -0.067 nan 8.230 nan 0.000 0.429 267 P HA -0.188 nan 4.420 nan 0.000 0.218 267 P C -0.416 176.896 177.300 0.020 0.000 1.152 267 P CA 1.298 64.414 63.100 0.027 0.000 0.857 267 P CB 0.182 31.895 31.700 0.020 0.000 0.787 268 E N -3.722 116.483 120.200 0.009 0.000 2.416 268 E HA 0.384 4.746 4.350 0.019 0.000 0.280 268 E C -3.204 173.371 176.600 -0.042 0.000 1.055 268 E CA -2.304 54.095 56.400 -0.001 0.000 0.825 268 E CB 0.464 30.162 29.700 -0.004 0.000 1.312 268 E HN -0.281 nan 8.360 nan 0.000 0.452 269 P HA 0.048 nan 4.420 nan 0.000 0.266 269 P C -0.539 176.627 177.300 -0.224 0.000 1.193 269 P CA 0.056 63.010 63.100 -0.243 0.000 0.770 269 P CB 0.377 31.807 31.700 -0.451 0.000 0.836 270 L N 2.001 123.072 121.223 -0.252 0.000 2.326 270 L HA 0.289 4.641 4.340 0.019 0.000 0.278 270 L C 0.721 177.410 176.870 -0.302 0.000 1.092 270 L CA 0.207 54.923 54.840 -0.208 0.000 0.810 270 L CB 0.715 42.684 42.059 -0.151 0.000 1.153 270 L HN 0.309 nan 8.230 nan 0.000 0.439 271 T N 5.283 119.672 114.554 -0.275 0.000 2.786 271 T HA 0.666 5.027 4.350 0.019 0.000 0.283 271 T C -0.611 173.958 174.700 -0.219 0.000 0.992 271 T CA -0.423 61.454 62.100 -0.372 0.000 0.954 271 T CB 0.831 69.477 68.868 -0.369 0.000 0.934 271 T HN 0.458 nan 8.240 nan 0.000 0.440 272 L N 1.318 122.420 121.223 -0.202 0.000 2.465 272 L HA 0.821 5.172 4.340 0.019 0.000 0.257 272 L C -0.978 175.899 176.870 0.012 0.000 0.988 272 L CA -1.336 53.460 54.840 -0.073 0.000 0.827 272 L CB 2.303 44.343 42.059 -0.032 0.000 1.397 272 L HN 0.393 nan 8.230 nan 0.000 0.410 273 R N 0.590 121.152 120.500 0.104 0.000 2.923 273 R HA 0.420 4.771 4.340 0.019 0.000 0.252 273 R C -1.261 175.231 176.300 0.321 0.000 1.130 273 R CA -0.665 55.587 56.100 0.254 0.000 1.043 273 R CB 1.705 32.127 30.300 0.203 0.000 1.205 273 R HN 0.804 nan 8.270 nan 0.000 0.495 274 W N 2.542 123.992 121.300 0.250 0.000 2.251 274 W HA 0.058 4.729 4.660 0.019 0.000 0.327 274 W C -1.136 175.460 176.519 0.129 0.000 1.361 274 W CA 0.156 57.621 57.345 0.201 0.000 1.234 274 W CB 0.689 30.281 29.460 0.219 0.000 1.212 274 W HN 0.515 nan 8.180 nan 0.000 0.557 275 E N 7.886 127.594 120.200 -0.821 0.000 2.256 275 E HA 0.177 4.538 4.350 0.019 0.000 0.243 275 E C -2.204 173.591 176.600 -1.342 0.000 0.925 275 E CA -1.903 53.971 56.400 -0.878 0.000 0.748 275 E CB 1.009 30.456 29.700 -0.421 0.000 1.206 275 E HN 0.203 nan 8.360 nan 0.000 0.428 276 P HA 0.162 nan 4.420 nan 0.000 0.276 276 P C -2.113 174.978 177.300 -0.349 0.000 1.264 276 P CA -0.952 61.752 63.100 -0.660 0.000 0.769 276 P CB 0.037 31.632 31.700 -0.175 0.000 0.840 277 P HA 0.000 nan 4.420 nan 0.000 0.216 277 P CA 0.000 63.016 63.100 -0.140 0.000 0.800 277 P CB 0.000 31.642 31.700 -0.097 0.000 0.726