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 3l3g_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFITVGYVDD TLFVRFDSDA TSPRKEPRAP DATA SEQUENCE WIEQEGPEYW DRETQISKTN TQTYRENLRT ALRYYNQSEA GSHIIQRMYG DATA SEQUENCE cDVGPDGRLL RGYDQDAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQDRAYL EGLcVESLRR YLENGKETLQ RADPPKTHVT HHPISDHEVT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP 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 3.972 3.960 0.020 0.000 0.244 1 G C 0.000 174.783 174.900 -0.195 0.000 0.946 1 G CA 0.000 45.054 45.100 -0.076 0.000 0.502 2 S N 1.193 116.718 115.700 -0.292 0.000 2.565 2 S HA 0.627 5.109 4.470 0.020 0.000 0.276 2 S C -0.558 173.715 174.600 -0.546 0.000 1.326 2 S CA -0.278 57.763 58.200 -0.265 0.000 1.045 2 S CB 0.164 63.273 63.200 -0.150 0.000 0.918 2 S HN 0.413 nan 8.310 nan 0.000 0.505 3 H N 0.983 120.054 119.070 0.002 0.000 2.980 3 H HA 0.508 5.076 4.556 0.021 0.000 0.367 3 H C -0.715 174.628 175.328 0.024 0.000 1.206 3 H CA -0.676 55.378 56.048 0.011 0.000 1.126 3 H CB 1.801 31.561 29.762 -0.003 0.000 1.838 3 H HN 0.705 nan 8.280 nan 0.000 0.552 4 S N 1.219 117.022 115.700 0.171 0.000 2.568 4 S HA 0.689 5.171 4.470 0.020 0.000 0.293 4 S C -0.482 174.195 174.600 0.128 0.000 1.089 4 S CA -0.927 57.343 58.200 0.118 0.000 0.945 4 S CB 2.745 65.984 63.200 0.065 0.000 1.077 4 S HN 0.607 nan 8.310 nan 0.000 0.485 5 M N 2.198 121.857 119.600 0.099 0.000 2.327 5 M HA 0.613 5.105 4.480 0.020 0.000 0.298 5 M C -1.652 174.643 176.300 -0.007 0.000 1.065 5 M CA -0.400 54.961 55.300 0.102 0.000 0.916 5 M CB 1.612 34.288 32.600 0.127 0.000 1.630 5 M HN 0.774 nan 8.290 nan 0.000 0.442 6 R N 3.351 123.804 120.500 -0.077 0.000 2.673 6 R HA 0.463 4.814 4.340 0.020 0.000 0.281 6 R C -2.107 173.902 176.300 -0.486 0.000 0.991 6 R CA -0.589 55.307 56.100 -0.339 0.000 0.896 6 R CB 1.976 32.006 30.300 -0.450 0.000 1.201 6 R HN 0.696 nan 8.270 nan 0.000 0.457 7 Y N 1.239 121.229 120.300 -0.517 0.000 2.409 7 Y HA 0.511 5.072 4.550 0.019 0.000 0.339 7 Y C -0.232 175.394 175.900 -0.457 0.000 1.033 7 Y CA -0.578 57.324 58.100 -0.330 0.000 1.094 7 Y CB 1.536 39.776 38.460 -0.368 0.000 1.210 7 Y HN 0.367 nan 8.280 nan 0.000 0.456 8 F N 2.846 122.939 119.950 0.239 0.000 2.477 8 F HA 0.430 4.968 4.527 0.019 0.000 0.335 8 F C -1.096 174.868 175.800 0.274 0.000 1.130 8 F CA -1.148 56.958 58.000 0.177 0.000 0.948 8 F CB 0.934 40.021 39.000 0.146 0.000 1.154 8 F HN 0.289 nan 8.300 nan 0.000 0.439 9 Y N 1.274 121.641 120.300 0.112 0.000 2.360 9 Y HA 0.551 5.113 4.550 0.019 0.000 0.337 9 Y C 0.262 176.100 175.900 -0.104 0.000 1.039 9 Y CA -1.782 56.222 58.100 -0.160 0.000 1.109 9 Y CB 1.939 40.249 38.460 -0.251 0.000 1.201 9 Y HN 0.392 nan 8.280 nan 0.000 0.458 10 T N 2.712 117.231 114.554 -0.058 0.000 2.812 10 T HA 0.759 5.121 4.350 0.020 0.000 0.282 10 T C -0.729 173.972 174.700 0.000 0.000 0.990 10 T CA -0.701 61.406 62.100 0.012 0.000 0.960 10 T CB 1.217 70.093 68.868 0.013 0.000 0.948 10 T HN 0.664 nan 8.240 nan 0.000 0.438 11 A N 4.186 127.101 122.820 0.157 0.000 2.332 11 A HA 0.782 5.114 4.320 0.020 0.000 0.300 11 A C -0.518 177.193 177.584 0.211 0.000 1.153 11 A CA -0.717 51.482 52.037 0.269 0.000 0.764 11 A CB 0.921 20.188 19.000 0.446 0.000 1.174 11 A HN 0.838 nan 8.150 nan 0.000 0.467 12 M N 3.921 123.620 119.600 0.164 0.000 2.134 12 M HA 0.406 4.898 4.480 0.020 0.000 0.310 12 M C -0.064 176.304 176.300 0.114 0.000 0.966 12 M CA -0.354 55.018 55.300 0.119 0.000 0.922 12 M CB 1.509 34.151 32.600 0.070 0.000 1.537 12 M HN 0.809 nan 8.290 nan 0.000 0.424 13 S N 5.384 121.157 115.700 0.123 0.000 2.592 13 S HA 0.588 5.069 4.470 0.020 0.000 0.271 13 S C -0.232 174.405 174.600 0.062 0.000 1.326 13 S CA -0.604 57.660 58.200 0.107 0.000 1.024 13 S CB 0.748 64.035 63.200 0.145 0.000 0.921 13 S HN 0.896 nan 8.310 nan 0.000 0.527 14 R N -0.282 120.249 120.500 0.052 0.000 2.837 14 R HA 0.354 4.705 4.340 0.020 0.000 0.245 14 R C -3.441 172.876 176.300 0.028 0.000 1.712 14 R CA -1.504 54.613 56.100 0.028 0.000 1.539 14 R CB -0.189 30.125 30.300 0.024 0.000 1.490 14 R HN 0.341 nan 8.270 nan 0.000 0.667 15 P HA 0.047 nan 4.420 nan 0.000 0.263 15 P C 0.920 178.232 177.300 0.021 0.000 1.195 15 P CA 1.575 64.694 63.100 0.032 0.000 0.762 15 P CB 0.982 32.705 31.700 0.037 0.000 0.799 16 G N 3.345 112.157 108.800 0.020 0.000 2.195 16 G HA2 -0.277 3.695 3.960 0.020 0.000 0.246 16 G HA3 -0.277 3.695 3.960 0.020 0.000 0.246 16 G C 0.620 175.527 174.900 0.012 0.000 0.984 16 G CA -0.337 44.772 45.100 0.014 0.000 0.633 16 G HN 0.565 nan 8.290 nan 0.000 0.525 17 R N 0.222 120.731 120.500 0.014 0.000 2.690 17 R HA 0.501 4.853 4.340 0.020 0.000 0.419 17 R C 1.081 177.391 176.300 0.017 0.000 1.090 17 R CA 0.373 56.481 56.100 0.012 0.000 1.064 17 R CB 0.672 30.978 30.300 0.009 0.000 1.391 17 R HN 1.471 nan 8.270 nan 0.000 0.586 18 G N 1.154 109.966 108.800 0.019 0.000 2.660 18 G HA2 -0.215 3.757 3.960 0.020 0.000 0.215 18 G HA3 -0.215 3.757 3.960 0.020 0.000 0.215 18 G C -0.718 174.201 174.900 0.032 0.000 1.345 18 G CA -0.849 44.265 45.100 0.022 0.000 0.877 18 G HN 0.141 nan 8.290 nan 0.000 0.549 19 E N 0.966 121.187 120.200 0.036 0.000 2.374 19 E HA 0.427 4.789 4.350 0.020 0.000 0.260 19 E C -2.036 174.602 176.600 0.064 0.000 1.101 19 E CA -1.415 55.012 56.400 0.046 0.000 0.907 19 E CB 0.237 29.963 29.700 0.042 0.000 1.014 19 E HN 0.254 nan 8.360 nan 0.000 0.427 20 P HA -0.024 nan 4.420 nan 0.000 0.262 20 P C -0.117 177.262 177.300 0.132 0.000 1.182 20 P CA 0.420 63.586 63.100 0.110 0.000 0.761 20 P CB 0.369 32.150 31.700 0.135 0.000 0.795 21 R N 3.406 123.979 120.500 0.121 0.000 2.442 21 R HA 0.292 4.644 4.340 0.020 0.000 0.291 21 R C -0.950 175.477 176.300 0.211 0.000 1.069 21 R CA -0.153 56.025 56.100 0.129 0.000 1.022 21 R CB -0.030 30.311 30.300 0.069 0.000 0.976 21 R HN 0.371 nan 8.270 nan 0.000 0.443 22 F N 6.229 126.221 119.950 0.071 0.000 2.477 22 F HA 0.488 5.026 4.527 0.019 0.000 0.335 22 F C -1.177 174.692 175.800 0.114 0.000 1.130 22 F CA -0.762 57.287 58.000 0.083 0.000 0.948 22 F CB 0.920 39.972 39.000 0.087 0.000 1.154 22 F HN 0.343 nan 8.300 nan 0.000 0.439 23 I N 5.254 125.549 120.570 -0.457 0.000 2.465 23 I HA 0.394 4.576 4.170 0.020 0.000 0.291 23 I C -0.615 175.211 176.117 -0.484 0.000 1.014 23 I CA -0.423 60.690 61.300 -0.312 0.000 1.093 23 I CB 2.370 40.290 38.000 -0.134 0.000 1.267 23 I HN 0.505 nan 8.210 nan 0.000 0.431 24 T N 5.664 120.084 114.554 -0.222 0.000 2.841 24 T HA 0.644 5.006 4.350 0.020 0.000 0.283 24 T C -0.583 174.192 174.700 0.124 0.000 1.000 24 T CA -0.558 61.522 62.100 -0.034 0.000 0.977 24 T CB 1.859 70.725 68.868 -0.004 0.000 0.979 24 T HN 0.398 nan 8.240 nan 0.000 0.446 25 V N 0.209 120.261 119.914 0.229 0.000 2.876 25 V HA 1.051 5.182 4.120 0.020 0.000 0.312 25 V C -0.024 176.216 176.094 0.243 0.000 1.085 25 V CA -0.927 61.469 62.300 0.161 0.000 0.945 25 V CB 1.802 33.696 31.823 0.117 0.000 1.017 25 V HN 0.984 nan 8.190 nan 0.000 0.428 26 G N 1.790 110.517 108.800 -0.121 0.000 2.495 26 G HA2 0.715 4.687 3.960 0.020 0.000 0.318 26 G HA3 0.715 4.687 3.960 0.020 0.000 0.318 26 G C -2.016 172.689 174.900 -0.325 0.000 1.257 26 G CA -0.670 44.199 45.100 -0.384 0.000 0.962 26 G HN 0.667 nan 8.290 nan 0.000 0.483 27 Y N 0.224 120.628 120.300 0.172 0.000 2.462 27 Y HA 0.517 5.079 4.550 0.021 0.000 0.346 27 Y C -0.080 176.111 175.900 0.485 0.000 0.976 27 Y CA -0.773 57.586 58.100 0.431 0.000 1.044 27 Y CB 2.888 41.561 38.460 0.354 0.000 1.230 27 Y HN 0.374 nan 8.280 nan 0.000 0.455 28 V N 4.251 124.529 119.914 0.607 0.000 2.370 28 V HA 0.282 4.414 4.120 0.020 0.000 0.283 28 V C -0.165 176.161 176.094 0.387 0.000 1.023 28 V CA -0.743 61.759 62.300 0.335 0.000 0.857 28 V CB 0.940 32.821 31.823 0.097 0.000 0.985 28 V HN 0.977 nan 8.190 nan 0.000 0.443 29 D N 3.325 123.908 120.400 0.304 0.000 3.574 29 D HA -0.240 4.412 4.640 0.020 0.000 0.153 29 D C 0.474 176.962 176.300 0.313 0.000 0.965 29 D CA 1.800 55.957 54.000 0.262 0.000 1.047 29 D CB -0.300 40.676 40.800 0.293 0.000 0.492 29 D HN 0.725 nan 8.370 nan 0.000 0.492 30 D N 0.647 121.255 120.400 0.345 0.000 2.427 30 D HA 0.137 4.788 4.640 0.020 0.000 0.224 30 D C -0.288 176.460 176.300 0.745 0.000 1.157 30 D CA 0.370 54.628 54.000 0.431 0.000 0.828 30 D CB 0.205 41.109 40.800 0.172 0.000 0.974 30 D HN 0.049 nan 8.370 nan 0.000 0.498 31 T N 1.517 116.503 114.554 0.720 0.000 2.756 31 T HA 0.279 4.641 4.350 0.020 0.000 0.290 31 T C 0.105 175.036 174.700 0.386 0.000 0.985 31 T CA -0.604 61.831 62.100 0.559 0.000 0.955 31 T CB 1.689 70.872 68.868 0.526 0.000 0.930 31 T HN -0.002 nan 8.240 nan 0.000 0.451 32 L N 5.028 126.270 121.223 0.032 0.000 2.410 32 L HA 0.379 4.731 4.340 0.020 0.000 0.273 32 L C 0.402 177.202 176.870 -0.118 0.000 1.152 32 L CA 0.343 54.899 54.840 -0.473 0.000 0.855 32 L CB -0.024 41.727 42.059 -0.514 0.000 1.129 32 L HN 0.754 nan 8.230 nan 0.000 0.463 33 F N 4.740 124.521 119.950 -0.280 0.000 2.784 33 F HA 0.495 5.032 4.527 0.018 0.000 0.316 33 F C -0.305 175.381 175.800 -0.191 0.000 1.026 33 F CA 0.055 57.861 58.000 -0.324 0.000 1.188 33 F CB -0.149 38.581 39.000 -0.450 0.000 0.999 33 F HN 0.202 nan 8.300 nan 0.000 0.605 34 V N 0.530 120.040 119.914 -0.672 0.000 3.007 34 V HA 0.793 4.925 4.120 0.020 0.000 0.311 34 V C -0.858 175.131 176.094 -0.174 0.000 1.120 34 V CA -1.146 60.977 62.300 -0.296 0.000 0.980 34 V CB 1.833 33.513 31.823 -0.239 0.000 1.033 34 V HN 0.597 nan 8.190 nan 0.000 0.429 35 R N 2.128 122.625 120.500 -0.005 0.000 2.740 35 R HA 0.844 5.196 4.340 0.020 0.000 0.273 35 R C -2.333 174.062 176.300 0.159 0.000 0.998 35 R CA -0.630 55.490 56.100 0.032 0.000 0.900 35 R CB 2.386 32.668 30.300 -0.031 0.000 1.223 35 R HN 0.887 nan 8.270 nan 0.000 0.466 36 F N 1.785 121.730 119.950 -0.009 0.000 2.581 36 F HA 0.439 4.976 4.527 0.018 0.000 0.311 36 F C -1.809 173.977 175.800 -0.024 0.000 1.113 36 F CA -0.586 57.420 58.000 0.010 0.000 0.935 36 F CB 2.413 41.441 39.000 0.047 0.000 1.232 36 F HN 0.719 nan 8.300 nan 0.000 0.445 37 D N 2.650 122.612 120.400 -0.731 0.000 2.686 37 D HA 0.186 4.837 4.640 0.020 0.000 0.249 37 D C 0.420 176.317 176.300 -0.672 0.000 1.260 37 D CA -0.019 53.698 54.000 -0.471 0.000 0.910 37 D CB 2.122 42.768 40.800 -0.257 0.000 1.323 37 D HN 0.528 nan 8.370 nan 0.000 0.561 38 S N 2.312 117.825 115.700 -0.312 0.000 2.469 38 S HA -0.136 4.346 4.470 0.020 0.000 0.238 38 S C 0.892 175.433 174.600 -0.099 0.000 0.998 38 S CA 0.712 58.845 58.200 -0.111 0.000 0.957 38 S CB 0.112 63.444 63.200 0.220 0.000 0.764 38 S HN 0.359 nan 8.310 nan 0.000 0.514 39 D N 1.935 122.270 120.400 -0.109 0.000 2.340 39 D HA 0.430 5.082 4.640 0.020 0.000 0.220 39 D C 0.798 177.036 176.300 -0.103 0.000 1.039 39 D CA 0.350 54.305 54.000 -0.076 0.000 0.866 39 D CB 0.123 40.892 40.800 -0.051 0.000 0.913 39 D HN 0.598 nan 8.370 nan 0.000 0.523 40 A N -0.114 122.605 122.820 -0.168 0.000 2.425 40 A HA 0.171 4.503 4.320 0.020 0.000 0.242 40 A C 1.703 179.224 177.584 -0.104 0.000 1.077 40 A CA 0.037 51.984 52.037 -0.151 0.000 0.781 40 A CB 0.358 19.230 19.000 -0.213 0.000 1.020 40 A HN 0.094 nan 8.150 nan 0.000 0.494 41 T N 0.656 115.162 114.554 -0.078 0.000 2.684 41 T HA -0.071 4.291 4.350 0.020 0.000 0.267 41 T C 1.021 175.693 174.700 -0.046 0.000 1.036 41 T CA 2.219 64.287 62.100 -0.053 0.000 1.148 41 T CB -0.073 68.768 68.868 -0.045 0.000 0.863 41 T HN 0.563 nan 8.240 nan 0.000 0.436 42 S N 1.743 117.412 115.700 -0.052 0.000 2.259 42 S HA 0.404 4.886 4.470 0.020 0.000 0.181 42 S C -2.834 171.743 174.600 -0.038 0.000 1.589 42 S CA -1.541 56.641 58.200 -0.031 0.000 1.234 42 S CB 0.457 63.647 63.200 -0.017 0.000 1.119 42 S HN 0.053 nan 8.310 nan 0.000 0.458 43 P HA 0.137 nan 4.420 nan 0.000 0.260 43 P C -0.469 176.890 177.300 0.097 0.000 1.185 43 P CA 0.294 63.295 63.100 -0.164 0.000 0.763 43 P CB 0.168 31.757 31.700 -0.184 0.000 0.776 44 R N 1.208 121.769 120.500 0.102 0.000 2.710 44 R HA 0.466 4.818 4.340 0.020 0.000 0.270 44 R C -1.045 175.513 176.300 0.430 0.000 1.021 44 R CA -1.220 55.086 56.100 0.342 0.000 0.889 44 R CB 1.031 31.437 30.300 0.176 0.000 1.243 44 R HN 0.017 nan 8.270 nan 0.000 0.464 45 K N 1.825 122.519 120.400 0.489 0.000 2.451 45 K HA 0.080 4.411 4.320 0.020 0.000 0.280 45 K C -0.621 176.201 176.600 0.371 0.000 1.020 45 K CA 0.519 57.087 56.287 0.468 0.000 1.008 45 K CB 0.690 33.475 32.500 0.474 0.000 0.917 45 K HN 0.551 nan 8.250 nan 0.000 0.478 46 E N 3.772 124.107 120.200 0.224 0.000 2.248 46 E HA 0.267 4.629 4.350 0.020 0.000 0.267 46 E C -2.413 174.176 176.600 -0.017 0.000 0.877 46 E CA -2.180 54.185 56.400 -0.058 0.000 0.759 46 E CB 1.987 31.637 29.700 -0.083 0.000 1.182 46 E HN 0.318 nan 8.360 nan 0.000 0.418 47 P HA 0.004 nan 4.420 nan 0.000 0.265 47 P C -0.092 177.146 177.300 -0.104 0.000 1.193 47 P CA -0.035 63.037 63.100 -0.047 0.000 0.765 47 P CB 0.895 32.481 31.700 -0.190 0.000 0.823 48 R N 1.026 121.456 120.500 -0.118 0.000 2.509 48 R HA 0.453 4.805 4.340 0.020 0.000 0.297 48 R C 0.198 176.377 176.300 -0.201 0.000 0.951 48 R CA -0.177 55.832 56.100 -0.152 0.000 1.103 48 R CB 0.855 31.062 30.300 -0.154 0.000 1.283 48 R HN 0.567 nan 8.270 nan 0.000 0.534 49 A N 1.034 123.660 122.820 -0.324 0.000 2.515 49 A HA 0.583 4.915 4.320 0.020 0.000 0.298 49 A C -2.183 175.082 177.584 -0.532 0.000 1.059 49 A CA -1.195 50.549 52.037 -0.488 0.000 0.698 49 A CB 1.875 20.377 19.000 -0.829 0.000 1.289 49 A HN -0.196 nan 8.150 nan 0.000 0.404 50 P HA -0.130 nan 4.420 nan 0.000 0.218 50 P C 1.396 178.632 177.300 -0.106 0.000 1.149 50 P CA 1.441 64.443 63.100 -0.163 0.000 0.817 50 P CB -0.170 31.505 31.700 -0.041 0.000 0.785 51 W N -0.512 120.794 121.300 0.010 0.000 2.465 51 W HA 0.028 4.699 4.660 0.018 0.000 0.268 51 W C 1.347 177.867 176.519 0.002 0.000 1.242 51 W CA -0.138 57.206 57.345 -0.002 0.000 1.248 51 W CB -1.452 27.992 29.460 -0.027 0.000 1.118 51 W HN -0.138 nan 8.180 nan 0.000 0.587 52 I N 1.747 122.174 120.570 -0.239 0.000 3.251 52 I HA -0.087 4.095 4.170 0.020 0.000 0.277 52 I C 2.165 178.384 176.117 0.170 0.000 1.268 52 I CA 1.095 62.349 61.300 -0.076 0.000 1.449 52 I CB -0.321 37.560 38.000 -0.199 0.000 1.083 52 I HN -0.105 nan 8.210 nan 0.000 0.464 53 E N -0.101 120.162 120.200 0.105 0.000 2.268 53 E HA -0.231 4.131 4.350 0.020 0.000 0.195 53 E C 1.830 178.534 176.600 0.173 0.000 0.995 53 E CA 0.697 57.183 56.400 0.142 0.000 0.836 53 E CB -0.040 29.671 29.700 0.018 0.000 0.763 53 E HN 0.636 nan 8.360 nan 0.000 0.491 54 Q N 0.742 120.625 119.800 0.140 0.000 2.291 54 Q HA -0.085 4.267 4.340 0.020 0.000 0.206 54 Q C 0.180 176.248 176.000 0.113 0.000 0.976 54 Q CA 0.547 56.420 55.803 0.117 0.000 0.875 54 Q CB 0.045 28.848 28.738 0.108 0.000 0.927 54 Q HN 0.191 nan 8.270 nan 0.000 0.450 55 E N 1.100 121.359 120.200 0.098 0.000 2.384 55 E HA 0.144 4.506 4.350 0.020 0.000 0.266 55 E C 0.301 177.034 176.600 0.222 0.000 1.012 55 E CA 0.148 56.517 56.400 -0.051 0.000 0.901 55 E CB 0.673 29.916 29.700 -0.761 0.000 0.967 55 E HN 0.207 nan 8.360 nan 0.000 0.435 56 G N 2.684 111.588 108.800 0.173 0.000 2.621 56 G HA2 0.161 4.133 3.960 0.020 0.000 0.271 56 G HA3 0.161 4.133 3.960 0.020 0.000 0.271 56 G C -1.588 173.542 174.900 0.384 0.000 1.236 56 G CA -0.932 44.317 45.100 0.247 0.000 0.958 56 G HN 0.285 nan 8.290 nan 0.000 0.512 57 P HA -0.075 nan 4.420 nan 0.000 0.216 57 P C 1.510 178.974 177.300 0.273 0.000 1.150 57 P CA 1.211 64.501 63.100 0.317 0.000 0.837 57 P CB 0.241 32.054 31.700 0.189 0.000 0.786 58 E N -1.582 118.736 120.200 0.198 0.000 2.110 58 E HA -0.239 4.123 4.350 0.020 0.000 0.193 58 E C 1.945 178.622 176.600 0.129 0.000 0.988 58 E CA 0.850 57.334 56.400 0.141 0.000 0.804 58 E CB -0.464 29.303 29.700 0.112 0.000 0.745 58 E HN 0.213 nan 8.360 nan 0.000 0.458 59 Y N -0.449 119.847 120.300 -0.006 0.000 2.114 59 Y HA -0.261 4.299 4.550 0.017 0.000 0.284 59 Y C 1.694 177.464 175.900 -0.218 0.000 1.143 59 Y CA 2.175 60.177 58.100 -0.163 0.000 1.135 59 Y CB -0.529 37.739 38.460 -0.319 0.000 0.980 59 Y HN 0.116 nan 8.280 nan 0.000 0.499 60 W N 0.908 122.365 121.300 0.261 0.000 2.363 60 W HA -0.166 4.502 4.660 0.013 0.000 0.296 60 W C 2.163 178.706 176.519 0.039 0.000 1.212 60 W CA 1.115 58.549 57.345 0.148 0.000 1.260 60 W CB -0.389 29.183 29.460 0.187 0.000 1.131 60 W HN 0.095 nan 8.180 nan 0.000 0.530 61 D N -0.253 120.281 120.400 0.223 0.000 2.097 61 D HA -0.170 4.482 4.640 0.020 0.000 0.195 61 D C 2.042 178.355 176.300 0.023 0.000 0.989 61 D CA 1.285 55.356 54.000 0.118 0.000 0.827 61 D CB -0.673 40.188 40.800 0.102 0.000 0.966 61 D HN 0.113 nan 8.370 nan 0.000 0.456 62 R N 0.787 121.265 120.500 -0.036 0.000 2.080 62 R HA -0.149 4.203 4.340 0.020 0.000 0.236 62 R C 1.930 178.138 176.300 -0.154 0.000 1.137 62 R CA 1.238 57.282 56.100 -0.094 0.000 0.943 62 R CB 0.062 30.295 30.300 -0.111 0.000 0.846 62 R HN 0.059 nan 8.270 nan 0.000 0.431 63 E N -0.192 119.853 120.200 -0.258 0.000 2.085 63 E HA -0.154 4.208 4.350 0.020 0.000 0.194 63 E C 1.967 178.482 176.600 -0.141 0.000 0.994 63 E CA 1.802 58.042 56.400 -0.266 0.000 0.801 63 E CB -0.361 29.078 29.700 -0.435 0.000 0.743 63 E HN 0.405 nan 8.360 nan 0.000 0.453 64 T N 1.172 115.707 114.554 -0.031 0.000 2.746 64 T HA -0.183 4.179 4.350 0.020 0.000 0.267 64 T C 1.887 176.526 174.700 -0.102 0.000 1.039 64 T CA 1.581 63.684 62.100 0.004 0.000 1.142 64 T CB -0.123 68.831 68.868 0.144 0.000 0.866 64 T HN 0.046 nan 8.240 nan 0.000 0.444 65 Q N 0.849 120.602 119.800 -0.079 0.000 2.079 65 Q HA 0.040 4.392 4.340 0.020 0.000 0.200 65 Q C 2.061 177.969 176.000 -0.153 0.000 0.974 65 Q CA 1.372 57.120 55.803 -0.092 0.000 0.840 65 Q CB -0.652 28.051 28.738 -0.058 0.000 0.898 65 Q HN 0.572 nan 8.270 nan 0.000 0.430 66 I N -0.268 120.201 120.570 -0.169 0.000 2.163 66 I HA -0.340 3.842 4.170 0.020 0.000 0.243 66 I C 2.193 178.142 176.117 -0.279 0.000 1.085 66 I CA 1.493 62.680 61.300 -0.188 0.000 1.347 66 I CB -0.365 37.534 38.000 -0.169 0.000 1.044 66 I HN 0.124 nan 8.210 nan 0.000 0.408 67 S N 0.331 115.791 115.700 -0.399 0.000 2.368 67 S HA -0.195 4.286 4.470 0.020 0.000 0.225 67 S C 1.952 176.117 174.600 -0.725 0.000 1.030 67 S CA 1.296 59.082 58.200 -0.691 0.000 0.999 67 S CB -0.206 62.213 63.200 -1.302 0.000 0.844 67 S HN 0.357 nan 8.310 nan 0.000 0.459 68 K N 0.525 120.628 120.400 -0.495 0.000 2.057 68 K HA -0.065 4.267 4.320 0.020 0.000 0.207 68 K C 2.317 178.778 176.600 -0.232 0.000 1.049 68 K CA 1.619 57.765 56.287 -0.235 0.000 0.931 68 K CB -0.457 31.996 32.500 -0.078 0.000 0.714 68 K HN 0.290 nan 8.250 nan 0.000 0.440 69 T N 1.417 115.836 114.554 -0.225 0.000 2.746 69 T HA -0.077 4.285 4.350 0.020 0.000 0.267 69 T C 1.458 176.009 174.700 -0.249 0.000 1.039 69 T CA 1.319 63.306 62.100 -0.188 0.000 1.142 69 T CB -0.206 68.576 68.868 -0.145 0.000 0.866 69 T HN 0.189 nan 8.240 nan 0.000 0.444 70 N N 0.706 119.190 118.700 -0.360 0.000 2.331 70 N HA -0.013 4.739 4.740 0.020 0.000 0.180 70 N C 1.978 176.984 175.510 -0.840 0.000 1.019 70 N CA 0.802 53.588 53.050 -0.440 0.000 0.881 70 N CB -0.699 37.559 38.487 -0.381 0.000 0.972 70 N HN 0.334 nan 8.380 nan 0.000 0.435 71 T N 1.568 115.507 114.554 -1.025 0.000 2.684 71 T HA -0.132 4.230 4.350 0.020 0.000 0.267 71 T C 1.741 176.242 174.700 -0.332 0.000 1.036 71 T CA 1.157 62.761 62.100 -0.827 0.000 1.148 71 T CB -0.097 68.588 68.868 -0.305 0.000 0.863 71 T HN 0.212 nan 8.240 nan 0.000 0.436 72 Q N 0.824 120.488 119.800 -0.227 0.000 2.020 72 Q HA -0.061 4.290 4.340 0.020 0.000 0.202 72 Q C 2.691 178.622 176.000 -0.115 0.000 0.982 72 Q CA 1.566 57.294 55.803 -0.125 0.000 0.838 72 Q CB -1.364 27.313 28.738 -0.101 0.000 0.899 72 Q HN 0.499 nan 8.270 nan 0.000 0.423 73 T N 0.694 115.166 114.554 -0.138 0.000 2.684 73 T HA -0.171 4.191 4.350 0.020 0.000 0.267 73 T C 1.688 176.282 174.700 -0.176 0.000 1.036 73 T CA 1.472 63.487 62.100 -0.142 0.000 1.148 73 T CB -0.430 68.359 68.868 -0.132 0.000 0.863 73 T HN 0.268 nan 8.240 nan 0.000 0.436 74 Y N 1.089 121.313 120.300 -0.126 0.000 2.439 74 Y HA 0.073 4.635 4.550 0.020 0.000 0.292 74 Y C 2.578 178.484 175.900 0.011 0.000 1.130 74 Y CA 0.521 58.618 58.100 -0.005 0.000 1.254 74 Y CB -0.139 38.391 38.460 0.116 0.000 1.000 74 Y HN 0.069 nan 8.280 nan 0.000 0.554 75 R N -0.136 120.402 120.500 0.063 0.000 2.092 75 R HA -0.160 4.192 4.340 0.020 0.000 0.231 75 R C 2.178 178.471 176.300 -0.012 0.000 1.119 75 R CA 1.443 57.568 56.100 0.041 0.000 0.970 75 R CB -0.181 30.130 30.300 0.019 0.000 0.864 75 R HN 0.394 nan 8.270 nan 0.000 0.440 76 E N 0.692 120.855 120.200 -0.060 0.000 2.072 76 E HA -0.165 4.197 4.350 0.020 0.000 0.191 76 E C 1.331 177.844 176.600 -0.144 0.000 0.985 76 E CA 0.961 57.303 56.400 -0.095 0.000 0.801 76 E CB 0.115 29.753 29.700 -0.103 0.000 0.750 76 E HN 0.240 nan 8.360 nan 0.000 0.452 77 N N 0.881 119.474 118.700 -0.179 0.000 2.149 77 N HA -0.174 4.578 4.740 0.020 0.000 0.188 77 N C 2.008 177.388 175.510 -0.216 0.000 1.019 77 N CA 0.873 53.775 53.050 -0.246 0.000 0.857 77 N CB -0.369 37.928 38.487 -0.317 0.000 0.997 77 N HN 0.226 nan 8.380 nan 0.000 0.426 78 L N 0.712 121.890 121.223 -0.076 0.000 2.046 78 L HA -0.102 4.250 4.340 0.020 0.000 0.208 78 L C 2.452 179.276 176.870 -0.077 0.000 1.077 78 L CA 1.105 55.939 54.840 -0.011 0.000 0.747 78 L CB -0.193 41.933 42.059 0.110 0.000 0.896 78 L HN 0.139 nan 8.230 nan 0.000 0.432 79 R N -0.854 119.594 120.500 -0.086 0.000 2.073 79 R HA -0.121 4.231 4.340 0.020 0.000 0.234 79 R C 2.270 178.458 176.300 -0.186 0.000 1.134 79 R CA 1.861 57.904 56.100 -0.096 0.000 0.952 79 R CB -0.805 29.452 30.300 -0.071 0.000 0.850 79 R HN 0.319 nan 8.270 nan 0.000 0.433 80 T N 1.235 115.616 114.554 -0.289 0.000 2.684 80 T HA -0.181 4.180 4.350 0.020 0.000 0.267 80 T C 2.005 176.280 174.700 -0.708 0.000 1.036 80 T CA 1.558 63.350 62.100 -0.513 0.000 1.148 80 T CB -0.338 68.172 68.868 -0.597 0.000 0.863 80 T HN 0.401 nan 8.240 nan 0.000 0.436 81 A N 1.392 123.845 122.820 -0.613 0.000 1.917 81 A HA -0.071 4.261 4.320 0.020 0.000 0.219 81 A C 2.333 179.754 177.584 -0.271 0.000 1.182 81 A CA 1.367 53.039 52.037 -0.608 0.000 0.633 81 A CB -0.988 17.444 19.000 -0.948 0.000 0.819 81 A HN 0.495 nan 8.150 nan 0.000 0.448 82 L N -1.135 119.980 121.223 -0.180 0.000 2.043 82 L HA -0.261 4.091 4.340 0.020 0.000 0.212 82 L C 2.943 179.812 176.870 -0.003 0.000 1.075 82 L CA 1.825 56.633 54.840 -0.053 0.000 0.752 82 L CB -0.553 41.486 42.059 -0.033 0.000 0.891 82 L HN 0.426 nan 8.230 nan 0.000 0.432 83 R N -1.267 119.202 120.500 -0.051 0.000 2.073 83 R HA -0.146 4.206 4.340 0.020 0.000 0.229 83 R C 2.309 178.676 176.300 0.112 0.000 1.120 83 R CA 1.139 57.253 56.100 0.023 0.000 0.967 83 R CB -0.440 29.868 30.300 0.013 0.000 0.862 83 R HN 0.250 nan 8.270 nan 0.000 0.436 84 Y N -0.380 119.805 120.300 -0.192 0.000 2.256 84 Y HA -0.188 4.374 4.550 0.020 0.000 0.288 84 Y C 1.316 176.939 175.900 -0.462 0.000 1.155 84 Y CA 0.677 58.560 58.100 -0.361 0.000 1.203 84 Y CB -0.434 37.724 38.460 -0.503 0.000 0.980 84 Y HN 0.099 nan 8.280 nan 0.000 0.530 85 Y N -0.197 120.166 120.300 0.107 0.000 2.555 85 Y HA 0.197 4.759 4.550 0.019 0.000 0.259 85 Y C 0.288 176.225 175.900 0.061 0.000 1.179 85 Y CA -0.784 57.367 58.100 0.085 0.000 1.230 85 Y CB -0.431 38.101 38.460 0.119 0.000 1.146 85 Y HN 0.066 nan 8.280 nan 0.000 0.526 86 N N 1.216 119.997 118.700 0.136 0.000 2.725 86 N HA -0.229 4.523 4.740 0.020 0.000 0.251 86 N C -0.699 174.875 175.510 0.107 0.000 1.031 86 N CA 0.752 53.860 53.050 0.096 0.000 0.720 86 N CB -1.373 37.160 38.487 0.077 0.000 0.930 86 N HN 0.556 nan 8.380 nan 0.000 0.543 87 Q N 0.063 119.930 119.800 0.110 0.000 2.226 87 Q HA 0.512 4.863 4.340 0.020 0.000 0.256 87 Q C 0.523 176.577 176.000 0.091 0.000 0.962 87 Q CA -0.700 55.168 55.803 0.108 0.000 0.887 87 Q CB 1.389 30.180 28.738 0.087 0.000 1.282 87 Q HN 0.385 nan 8.270 nan 0.000 0.449 88 S N 0.225 115.989 115.700 0.108 0.000 2.632 88 S HA 0.112 4.594 4.470 0.020 0.000 0.267 88 S C 0.351 175.015 174.600 0.108 0.000 1.276 88 S CA -0.541 57.714 58.200 0.090 0.000 0.998 88 S CB 0.826 64.073 63.200 0.078 0.000 0.953 88 S HN 0.664 nan 8.310 nan 0.000 0.547 89 E N 0.563 120.811 120.200 0.080 0.000 2.502 89 E HA 0.127 4.489 4.350 0.020 0.000 0.194 89 E C 1.453 178.103 176.600 0.083 0.000 1.062 89 E CA 0.422 56.870 56.400 0.081 0.000 0.867 89 E CB -0.135 29.597 29.700 0.053 0.000 0.888 89 E HN 0.756 nan 8.360 nan 0.000 0.510 90 A N 1.002 123.870 122.820 0.080 0.000 2.220 90 A HA 0.230 4.562 4.320 0.020 0.000 0.211 90 A C 1.265 178.879 177.584 0.050 0.000 1.176 90 A CA 0.293 52.364 52.037 0.057 0.000 0.834 90 A CB 0.273 19.298 19.000 0.043 0.000 0.868 90 A HN 0.212 nan 8.150 nan 0.000 0.488 91 G N -0.528 108.323 108.800 0.085 0.000 2.451 91 G HA2 0.425 4.397 3.960 0.020 0.000 0.303 91 G HA3 0.425 4.397 3.960 0.020 0.000 0.303 91 G C -0.179 174.686 174.900 -0.059 0.000 1.166 91 G CA 0.135 45.234 45.100 -0.002 0.000 0.884 91 G HN 0.201 nan 8.290 nan 0.000 0.514 92 S N 0.149 115.712 115.700 -0.229 0.000 2.499 92 S HA 0.528 5.009 4.470 0.020 0.000 0.279 92 S C -0.423 173.898 174.600 -0.465 0.000 1.219 92 S CA -0.727 57.357 58.200 -0.193 0.000 1.062 92 S CB 0.166 63.292 63.200 -0.123 0.000 0.978 92 S HN 0.586 nan 8.310 nan 0.000 0.489 93 H N 2.838 121.912 119.070 0.007 0.000 2.907 93 H HA 0.573 5.140 4.556 0.020 0.000 0.361 93 H C -0.861 174.463 175.328 -0.006 0.000 1.194 93 H CA -0.699 55.320 56.048 -0.049 0.000 1.152 93 H CB 1.591 31.357 29.762 0.006 0.000 1.867 93 H HN 0.511 nan 8.280 nan 0.000 0.561 94 I N 2.185 122.790 120.570 0.059 0.000 2.534 94 I HA 0.271 4.453 4.170 0.020 0.000 0.288 94 I C -0.501 175.720 176.117 0.173 0.000 1.077 94 I CA -0.356 61.003 61.300 0.099 0.000 1.051 94 I CB 2.203 40.226 38.000 0.038 0.000 1.234 94 I HN 0.201 nan 8.210 nan 0.000 0.425 95 I N 5.704 126.442 120.570 0.281 0.000 2.412 95 I HA 0.398 4.580 4.170 0.020 0.000 0.296 95 I C -0.432 175.858 176.117 0.289 0.000 0.987 95 I CA -0.445 61.059 61.300 0.339 0.000 1.180 95 I CB 1.760 40.011 38.000 0.418 0.000 1.340 95 I HN 0.528 nan 8.210 nan 0.000 0.455 96 Q N 5.260 125.223 119.800 0.271 0.000 2.387 96 Q HA 0.619 4.971 4.340 0.020 0.000 0.273 96 Q C -0.881 175.278 176.000 0.265 0.000 1.089 96 Q CA -0.924 55.021 55.803 0.237 0.000 0.824 96 Q CB 3.275 32.135 28.738 0.203 0.000 1.367 96 Q HN 0.453 nan 8.270 nan 0.000 0.443 97 R N 2.342 122.966 120.500 0.207 0.000 2.621 97 R HA 0.602 4.954 4.340 0.020 0.000 0.284 97 R C -1.601 174.743 176.300 0.073 0.000 0.998 97 R CA -0.509 55.678 56.100 0.145 0.000 0.895 97 R CB 1.339 31.631 30.300 -0.013 0.000 1.195 97 R HN 0.761 nan 8.270 nan 0.000 0.450 98 M N 3.345 122.993 119.600 0.079 0.000 2.263 98 M HA 0.481 4.973 4.480 0.020 0.000 0.295 98 M C -1.573 174.755 176.300 0.046 0.000 1.028 98 M CA -1.045 54.189 55.300 -0.111 0.000 0.921 98 M CB 1.937 34.422 32.600 -0.192 0.000 1.601 98 M HN 0.609 nan 8.290 nan 0.000 0.440 99 Y N 0.296 120.495 120.300 -0.167 0.000 2.625 99 Y HA 0.995 5.556 4.550 0.019 0.000 0.338 99 Y C -0.435 175.524 175.900 0.097 0.000 1.123 99 Y CA -0.199 57.918 58.100 0.029 0.000 1.046 99 Y CB 1.563 40.049 38.460 0.044 0.000 1.299 99 Y HN 1.183 nan 8.280 nan 0.000 0.464 100 G N -0.387 108.576 108.800 0.271 0.000 2.339 100 G HA2 0.418 4.390 3.960 0.020 0.000 0.275 100 G HA3 0.418 4.390 3.960 0.020 0.000 0.275 100 G C -1.624 173.465 174.900 0.314 0.000 1.323 100 G CA -0.461 44.760 45.100 0.201 0.000 0.927 100 G HN 1.712 nan 8.290 nan 0.000 0.486 101 c N -0.833 117.895 118.600 0.213 0.000 2.888 101 c HA 0.861 5.443 4.570 0.020 0.000 0.308 101 c C -1.195 172.999 174.090 0.175 0.000 1.213 101 c CA -1.292 55.153 56.329 0.193 0.000 1.461 101 c CB 1.583 44.132 42.510 0.065 0.000 1.934 101 c HN 0.752 nan 8.230 nan 0.000 0.474 102 D N 1.405 121.919 120.400 0.191 0.000 2.163 102 D HA 0.633 5.285 4.640 0.020 0.000 0.248 102 D C -0.044 176.299 176.300 0.071 0.000 1.035 102 D CA -0.075 54.005 54.000 0.134 0.000 0.872 102 D CB 2.052 42.945 40.800 0.155 0.000 1.183 102 D HN 0.871 nan 8.370 nan 0.000 0.445 103 V N -1.389 118.563 119.914 0.063 0.000 2.769 103 V HA 0.935 5.067 4.120 0.020 0.000 0.312 103 V C 0.558 176.672 176.094 0.033 0.000 1.061 103 V CA -0.862 61.461 62.300 0.039 0.000 0.931 103 V CB 1.544 33.389 31.823 0.037 0.000 1.010 103 V HN 0.499 nan 8.190 nan 0.000 0.433 104 G N 1.832 110.639 108.800 0.013 0.000 2.525 104 G HA2 0.547 4.519 3.960 0.020 0.000 0.287 104 G HA3 0.547 4.519 3.960 0.020 0.000 0.287 104 G C -1.734 173.175 174.900 0.016 0.000 1.350 104 G CA -1.185 43.915 45.100 -0.000 0.000 1.039 104 G HN 0.612 nan 8.290 nan 0.000 0.513 105 P HA -0.126 nan 4.420 nan 0.000 0.216 105 P C 1.282 178.593 177.300 0.019 0.000 1.154 105 P CA 1.741 64.852 63.100 0.018 0.000 0.865 105 P CB 0.066 31.766 31.700 0.000 0.000 0.789 106 D N -1.886 118.517 120.400 0.005 0.000 2.371 106 D HA -0.004 4.648 4.640 0.020 0.000 0.221 106 D C 1.439 177.736 176.300 -0.006 0.000 0.986 106 D CA 1.094 55.093 54.000 -0.003 0.000 0.899 106 D CB -1.141 39.654 40.800 -0.008 0.000 0.902 106 D HN 0.287 nan 8.370 nan 0.000 0.530 107 G N 0.091 108.893 108.800 0.002 0.000 2.157 107 G HA2 -0.329 3.643 3.960 0.020 0.000 0.248 107 G HA3 -0.329 3.643 3.960 0.020 0.000 0.248 107 G C 0.267 175.157 174.900 -0.017 0.000 0.979 107 G CA 0.014 45.110 45.100 -0.007 0.000 0.650 107 G HN 0.478 nan 8.290 nan 0.000 0.529 108 R N -0.708 119.783 120.500 -0.015 0.000 2.560 108 R HA 0.562 4.914 4.340 0.020 0.000 0.270 108 R C 0.544 176.832 176.300 -0.020 0.000 1.074 108 R CA -0.930 55.157 56.100 -0.022 0.000 1.140 108 R CB 0.714 31.001 30.300 -0.022 0.000 1.073 108 R HN 0.206 nan 8.270 nan 0.000 0.527 109 L N 2.764 123.970 121.223 -0.029 0.000 2.584 109 L HA -0.073 4.279 4.340 0.020 0.000 0.272 109 L C 0.473 177.328 176.870 -0.024 0.000 1.195 109 L CA 0.915 55.738 54.840 -0.028 0.000 0.920 109 L CB 0.237 42.270 42.059 -0.043 0.000 1.173 109 L HN 0.658 nan 8.230 nan 0.000 0.489 110 L N 4.759 125.975 121.223 -0.012 0.000 2.221 110 L HA 0.224 4.576 4.340 0.020 0.000 0.202 110 L C 0.681 177.526 176.870 -0.041 0.000 1.074 110 L CA 0.334 55.165 54.840 -0.016 0.000 0.795 110 L CB -0.106 41.956 42.059 0.005 0.000 0.960 110 L HN 0.812 nan 8.230 nan 0.000 0.458 111 R N -1.211 119.261 120.500 -0.046 0.000 2.687 111 R HA 0.527 4.879 4.340 0.020 0.000 0.265 111 R C -1.058 175.128 176.300 -0.190 0.000 1.048 111 R CA -0.560 55.446 56.100 -0.156 0.000 0.884 111 R CB 0.657 30.809 30.300 -0.247 0.000 1.258 111 R HN -0.105 nan 8.270 nan 0.000 0.469 112 G N 0.862 109.489 108.800 -0.288 0.000 2.454 112 G HA2 0.700 4.672 3.960 0.020 0.000 0.329 112 G HA3 0.700 4.672 3.960 0.020 0.000 0.329 112 G C -1.696 172.971 174.900 -0.387 0.000 1.177 112 G CA -0.722 44.279 45.100 -0.163 0.000 0.951 112 G HN 0.380 nan 8.290 nan 0.000 0.485 113 Y N -0.562 119.792 120.300 0.090 0.000 2.534 113 Y HA 0.572 5.134 4.550 0.019 0.000 0.345 113 Y C -0.810 175.198 175.900 0.180 0.000 1.031 113 Y CA -1.078 57.084 58.100 0.103 0.000 1.022 113 Y CB 3.196 41.705 38.460 0.082 0.000 1.292 113 Y HN 0.463 nan 8.280 nan 0.000 0.459 114 D N 2.206 122.807 120.400 0.335 0.000 2.333 114 D HA 0.195 4.847 4.640 0.020 0.000 0.225 114 D C -1.562 174.972 176.300 0.389 0.000 1.345 114 D CA -0.349 53.856 54.000 0.340 0.000 0.971 114 D CB 0.919 41.874 40.800 0.259 0.000 1.451 114 D HN 0.717 nan 8.370 nan 0.000 0.561 115 Q N 1.172 121.187 119.800 0.359 0.000 2.416 115 Q HA 0.768 5.120 4.340 0.020 0.000 0.281 115 Q C -1.492 174.724 176.000 0.359 0.000 1.067 115 Q CA -0.923 55.108 55.803 0.381 0.000 0.809 115 Q CB 2.521 31.454 28.738 0.325 0.000 1.418 115 Q HN 0.028 nan 8.270 nan 0.000 0.411 116 D N -0.085 120.559 120.400 0.407 0.000 2.601 116 D HA 0.773 5.425 4.640 0.020 0.000 0.230 116 D C -1.475 175.061 176.300 0.393 0.000 1.106 116 D CA -0.532 53.713 54.000 0.409 0.000 0.873 116 D CB 2.164 43.255 40.800 0.486 0.000 1.515 116 D HN 0.762 nan 8.370 nan 0.000 0.468 117 A N 0.971 123.996 122.820 0.341 0.000 2.454 117 A HA 0.676 5.007 4.320 0.020 0.000 0.302 117 A C -1.944 175.830 177.584 0.317 0.000 1.079 117 A CA -0.624 51.604 52.037 0.318 0.000 0.731 117 A CB 1.165 20.304 19.000 0.231 0.000 1.299 117 A HN 0.542 nan 8.150 nan 0.000 0.413 118 Y N 1.019 121.400 120.300 0.136 0.000 2.338 118 Y HA 0.432 4.993 4.550 0.019 0.000 0.333 118 Y C -0.382 175.543 175.900 0.041 0.000 0.968 118 Y CA -0.965 57.161 58.100 0.044 0.000 1.123 118 Y CB 1.190 39.628 38.460 -0.037 0.000 1.165 118 Y HN 0.878 nan 8.280 nan 0.000 0.452 119 D N 4.598 124.760 120.400 -0.398 0.000 2.701 119 D HA -0.187 4.465 4.640 0.020 0.000 0.235 119 D C 1.193 177.427 176.300 -0.109 0.000 1.155 119 D CA 2.017 55.834 54.000 -0.306 0.000 0.649 119 D CB -1.125 39.406 40.800 -0.449 0.000 1.050 119 D HN 1.284 nan 8.370 nan 0.000 0.425 120 G N -0.826 107.963 108.800 -0.018 0.000 2.162 120 G HA2 -0.369 3.603 3.960 0.020 0.000 0.260 120 G HA3 -0.369 3.603 3.960 0.020 0.000 0.260 120 G C 0.291 175.224 174.900 0.055 0.000 0.976 120 G CA 0.762 45.877 45.100 0.025 0.000 0.655 120 G HN 0.500 nan 8.290 nan 0.000 0.533 121 K N 0.597 121.044 120.400 0.078 0.000 2.259 121 K HA 0.436 4.768 4.320 0.020 0.000 0.252 121 K C -0.714 176.000 176.600 0.190 0.000 0.936 121 K CA -1.060 55.295 56.287 0.114 0.000 0.810 121 K CB 1.104 33.660 32.500 0.094 0.000 1.143 121 K HN 0.054 nan 8.250 nan 0.000 0.427 122 D N 1.722 122.229 120.400 0.178 0.000 2.583 122 D HA -0.134 4.518 4.640 0.020 0.000 0.232 122 D C -0.058 176.410 176.300 0.280 0.000 1.128 122 D CA 0.852 54.981 54.000 0.215 0.000 0.859 122 D CB 0.283 41.179 40.800 0.160 0.000 1.169 122 D HN 0.456 nan 8.370 nan 0.000 0.481 123 Y N 3.012 123.424 120.300 0.187 0.000 2.624 123 Y HA 0.411 4.973 4.550 0.020 0.000 0.260 123 Y C 0.162 176.145 175.900 0.139 0.000 1.090 123 Y CA 0.051 58.263 58.100 0.186 0.000 1.347 123 Y CB 0.566 39.156 38.460 0.216 0.000 1.349 123 Y HN 0.426 nan 8.280 nan 0.000 0.502 124 I N 0.735 121.439 120.570 0.223 0.000 2.802 124 I HA 0.666 4.848 4.170 0.020 0.000 0.298 124 I C -1.825 174.521 176.117 0.381 0.000 1.176 124 I CA -1.089 60.304 61.300 0.156 0.000 1.025 124 I CB 2.128 40.105 38.000 -0.038 0.000 1.243 124 I HN 0.188 nan 8.210 nan 0.000 0.424 125 A N 6.311 129.393 122.820 0.437 0.000 2.427 125 A HA 0.604 4.936 4.320 0.020 0.000 0.298 125 A C -1.565 176.314 177.584 0.490 0.000 1.036 125 A CA -0.510 51.797 52.037 0.449 0.000 0.701 125 A CB 1.554 20.721 19.000 0.279 0.000 1.250 125 A HN 0.652 nan 8.150 nan 0.000 0.412 126 L N 2.578 123.997 121.223 0.327 0.000 2.462 126 L HA 0.226 4.578 4.340 0.020 0.000 0.272 126 L C 0.142 176.923 176.870 -0.149 0.000 1.166 126 L CA 0.132 54.800 54.840 -0.288 0.000 0.880 126 L CB -0.000 41.768 42.059 -0.485 0.000 1.142 126 L HN 0.716 nan 8.230 nan 0.000 0.473 127 N N 3.279 121.857 118.700 -0.205 0.000 2.354 127 N HA -0.024 4.727 4.740 0.020 0.000 0.246 127 N C 0.712 176.127 175.510 -0.159 0.000 1.285 127 N CA -0.114 52.864 53.050 -0.119 0.000 0.925 127 N CB 0.446 38.879 38.487 -0.091 0.000 1.174 127 N HN 0.714 nan 8.380 nan 0.000 0.478 128 E N 0.167 120.289 120.200 -0.130 0.000 2.265 128 E HA -0.209 4.152 4.350 0.020 0.000 0.196 128 E C 0.294 176.806 176.600 -0.146 0.000 0.996 128 E CA 1.010 57.313 56.400 -0.161 0.000 0.832 128 E CB 0.075 29.697 29.700 -0.130 0.000 0.756 128 E HN 0.533 nan 8.360 nan 0.000 0.491 129 D N 0.346 120.669 120.400 -0.127 0.000 2.309 129 D HA -0.209 4.443 4.640 0.020 0.000 0.212 129 D C 1.074 177.292 176.300 -0.138 0.000 0.968 129 D CA 0.547 54.478 54.000 -0.115 0.000 0.882 129 D CB -0.486 40.257 40.800 -0.094 0.000 0.918 129 D HN 0.362 nan 8.370 nan 0.000 0.503 130 L N -0.649 120.461 121.223 -0.187 0.000 3.843 130 L HA -0.258 4.094 4.340 0.020 0.000 0.411 130 L C 1.021 177.759 176.870 -0.220 0.000 1.205 130 L CA 0.601 55.313 54.840 -0.213 0.000 0.945 130 L CB -2.413 39.561 42.059 -0.142 0.000 1.929 130 L HN 0.315 nan 8.230 nan 0.000 0.934 131 S N -2.098 113.454 115.700 -0.246 0.000 2.692 131 S HA 0.216 4.698 4.470 0.020 0.000 0.269 131 S C 0.481 174.957 174.600 -0.207 0.000 1.080 131 S CA 0.508 58.600 58.200 -0.179 0.000 1.058 131 S CB 0.540 63.679 63.200 -0.102 0.000 0.982 131 S HN 0.623 nan 8.310 nan 0.000 0.534 132 S N -0.669 114.865 115.700 -0.276 0.000 2.704 132 S HA 0.837 5.319 4.470 0.020 0.000 0.296 132 S C -1.605 172.788 174.600 -0.345 0.000 1.138 132 S CA -0.825 57.256 58.200 -0.198 0.000 0.875 132 S CB 0.782 63.956 63.200 -0.044 0.000 1.151 132 S HN 0.437 nan 8.310 nan 0.000 0.500 133 W N -0.114 121.226 121.300 0.066 0.000 2.864 133 W HA 0.609 5.281 4.660 0.019 0.000 0.343 133 W C -0.758 175.786 176.519 0.041 0.000 1.109 133 W CA -0.569 56.825 57.345 0.082 0.000 1.192 133 W CB 2.177 31.707 29.460 0.117 0.000 1.426 133 W HN 0.598 nan 8.180 nan 0.000 0.529 134 T N 2.285 117.020 114.554 0.300 0.000 2.772 134 T HA 0.650 5.011 4.350 0.020 0.000 0.288 134 T C -0.282 174.493 174.700 0.126 0.000 0.994 134 T CA -0.470 61.730 62.100 0.166 0.000 0.951 134 T CB 0.867 69.807 68.868 0.119 0.000 0.933 134 T HN 0.493 nan 8.240 nan 0.000 0.447 135 A N 2.068 124.905 122.820 0.027 0.000 2.301 135 A HA 0.764 5.095 4.320 0.020 0.000 0.312 135 A C 1.250 178.791 177.584 -0.072 0.000 1.182 135 A CA -0.604 51.371 52.037 -0.102 0.000 0.826 135 A CB 0.571 19.461 19.000 -0.184 0.000 1.134 135 A HN 0.956 nan 8.150 nan 0.000 0.501 136 A N 1.696 124.462 122.820 -0.090 0.000 2.132 136 A HA 0.389 4.721 4.320 0.020 0.000 0.213 136 A C 0.515 178.098 177.584 -0.002 0.000 1.154 136 A CA 1.471 53.504 52.037 -0.007 0.000 0.753 136 A CB -0.314 18.718 19.000 0.054 0.000 0.826 136 A HN 0.968 nan 8.150 nan 0.000 0.469 137 D N -4.714 115.656 120.400 -0.051 0.000 2.768 137 D HA 0.206 4.857 4.640 0.020 0.000 0.327 137 D C 0.596 176.837 176.300 -0.099 0.000 1.302 137 D CA 0.317 54.307 54.000 -0.016 0.000 0.897 137 D CB -0.196 40.668 40.800 0.106 0.000 1.420 137 D HN -0.055 nan 8.370 nan 0.000 0.494 138 T N -3.128 111.372 114.554 -0.091 0.000 2.962 138 T HA 0.091 4.452 4.350 0.020 0.000 0.270 138 T C 1.826 176.360 174.700 -0.278 0.000 1.088 138 T CA 1.232 63.235 62.100 -0.162 0.000 1.127 138 T CB -0.542 68.248 68.868 -0.131 0.000 0.883 138 T HN 0.574 nan 8.240 nan 0.000 0.493 139 A N 1.962 124.596 122.820 -0.310 0.000 1.873 139 A HA 0.424 4.756 4.320 0.020 0.000 0.215 139 A C 2.802 180.161 177.584 -0.376 0.000 1.186 139 A CA 1.547 53.310 52.037 -0.457 0.000 0.616 139 A CB -1.372 17.208 19.000 -0.699 0.000 0.823 139 A HN 0.700 nan 8.150 nan 0.000 0.442 140 A N -0.745 121.796 122.820 -0.464 0.000 2.015 140 A HA -0.161 4.171 4.320 0.020 0.000 0.219 140 A C 2.036 179.309 177.584 -0.518 0.000 1.163 140 A CA 1.492 53.034 52.037 -0.824 0.000 0.646 140 A CB -0.526 17.757 19.000 -1.194 0.000 0.806 140 A HN 0.666 nan 8.150 nan 0.000 0.448 141 Q N -0.523 119.056 119.800 -0.369 0.000 2.181 141 Q HA -0.151 4.200 4.340 0.020 0.000 0.205 141 Q C 1.816 177.628 176.000 -0.314 0.000 0.980 141 Q CA 1.196 56.828 55.803 -0.285 0.000 0.862 141 Q CB -0.275 28.339 28.738 -0.207 0.000 0.905 141 Q HN 0.606 nan 8.270 nan 0.000 0.429 142 I N 0.376 120.710 120.570 -0.394 0.000 2.179 142 I HA -0.218 3.964 4.170 0.020 0.000 0.242 142 I C 2.168 178.074 176.117 -0.351 0.000 1.088 142 I CA 1.506 62.556 61.300 -0.416 0.000 1.357 142 I CB -1.571 35.987 38.000 -0.737 0.000 1.051 142 I HN 0.186 nan 8.210 nan 0.000 0.409 143 T N 0.569 114.900 114.554 -0.372 0.000 2.684 143 T HA -0.277 4.085 4.350 0.020 0.000 0.267 143 T C 1.867 176.053 174.700 -0.856 0.000 1.036 143 T CA 1.771 63.502 62.100 -0.616 0.000 1.148 143 T CB -0.306 68.154 68.868 -0.679 0.000 0.863 143 T HN 0.387 nan 8.240 nan 0.000 0.436 144 Q N 0.830 120.235 119.800 -0.658 0.000 2.045 144 Q HA -0.207 4.145 4.340 0.020 0.000 0.206 144 Q C 2.482 178.330 176.000 -0.253 0.000 0.991 144 Q CA 1.591 57.108 55.803 -0.476 0.000 0.851 144 Q CB -0.082 28.503 28.738 -0.254 0.000 0.911 144 Q HN 0.458 nan 8.270 nan 0.000 0.418 145 R N 0.088 120.464 120.500 -0.206 0.000 2.103 145 R HA -0.165 4.186 4.340 0.020 0.000 0.242 145 R C 2.396 178.652 176.300 -0.072 0.000 1.142 145 R CA 2.000 58.034 56.100 -0.111 0.000 0.960 145 R CB -0.154 30.073 30.300 -0.122 0.000 0.858 145 R HN 0.263 nan 8.270 nan 0.000 0.439 146 K N -0.699 119.628 120.400 -0.122 0.000 2.057 146 K HA -0.156 4.176 4.320 0.020 0.000 0.207 146 K C 1.858 178.547 176.600 0.148 0.000 1.049 146 K CA 1.283 57.560 56.287 -0.016 0.000 0.931 146 K CB -0.084 32.390 32.500 -0.043 0.000 0.714 146 K HN 0.227 nan 8.250 nan 0.000 0.440 147 W N 1.798 122.996 121.300 -0.170 0.000 2.453 147 W HA 0.010 4.683 4.660 0.021 0.000 0.289 147 W C 1.742 178.265 176.519 0.005 0.000 1.215 147 W CA 0.278 57.521 57.345 -0.170 0.000 1.297 147 W CB -0.707 28.438 29.460 -0.525 0.000 1.113 147 W HN 0.183 nan 8.180 nan 0.000 0.551 148 E N 0.182 120.518 120.200 0.228 0.000 2.085 148 E HA -0.168 4.194 4.350 0.020 0.000 0.194 148 E C 2.326 179.015 176.600 0.148 0.000 0.994 148 E CA 1.649 58.181 56.400 0.220 0.000 0.801 148 E CB -0.332 29.463 29.700 0.158 0.000 0.743 148 E HN 0.114 nan 8.360 nan 0.000 0.453 149 A N 1.098 123.982 122.820 0.108 0.000 1.898 149 A HA -0.021 4.311 4.320 0.020 0.000 0.216 149 A C 2.208 179.840 177.584 0.079 0.000 1.181 149 A CA 1.500 53.582 52.037 0.075 0.000 0.620 149 A CB -0.308 18.721 19.000 0.049 0.000 0.819 149 A HN 0.264 nan 8.150 nan 0.000 0.442 150 A N -1.384 121.496 122.820 0.100 0.000 2.278 150 A HA 0.319 4.651 4.320 0.020 0.000 0.212 150 A C 0.923 178.553 177.584 0.077 0.000 1.213 150 A CA 0.070 52.152 52.037 0.076 0.000 0.840 150 A CB -0.390 18.651 19.000 0.068 0.000 0.866 150 A HN 0.435 nan 8.150 nan 0.000 0.489 151 R N -1.213 119.354 120.500 0.113 0.000 3.322 151 R HA -0.166 4.186 4.340 0.020 0.000 0.253 151 R C 0.677 177.047 176.300 0.117 0.000 0.987 151 R CA 0.505 56.676 56.100 0.119 0.000 0.666 151 R CB -2.311 28.032 30.300 0.072 0.000 1.072 151 R HN 0.358 nan 8.270 nan 0.000 0.447 152 V N -0.209 119.805 119.914 0.168 0.000 2.358 152 V HA -0.296 3.835 4.120 0.020 0.000 0.246 152 V C 2.657 178.876 176.094 0.210 0.000 1.047 152 V CA 2.281 64.648 62.300 0.113 0.000 1.035 152 V CB -0.462 31.312 31.823 -0.081 0.000 0.658 152 V HN 0.707 nan 8.190 nan 0.000 0.452 153 A N 0.144 123.166 122.820 0.337 0.000 1.917 153 A HA -0.297 4.035 4.320 0.020 0.000 0.219 153 A C 2.109 179.686 177.584 -0.012 0.000 1.182 153 A CA 2.280 54.336 52.037 0.031 0.000 0.633 153 A CB -0.539 18.380 19.000 -0.135 0.000 0.819 153 A HN 0.571 nan 8.150 nan 0.000 0.448 154 E N -0.035 120.182 120.200 0.030 0.000 2.110 154 E HA -0.180 4.182 4.350 0.020 0.000 0.193 154 E C 2.265 178.876 176.600 0.017 0.000 0.988 154 E CA 1.584 57.992 56.400 0.013 0.000 0.804 154 E CB -0.247 29.467 29.700 0.024 0.000 0.745 154 E HN 0.801 nan 8.360 nan 0.000 0.458 155 Q N 0.268 120.082 119.800 0.024 0.000 2.083 155 Q HA -0.134 4.217 4.340 0.020 0.000 0.198 155 Q C 1.507 177.531 176.000 0.041 0.000 0.969 155 Q CA 1.200 57.015 55.803 0.020 0.000 0.838 155 Q CB -0.048 28.686 28.738 -0.008 0.000 0.900 155 Q HN 0.223 nan 8.270 nan 0.000 0.436 156 D N 0.694 121.112 120.400 0.029 0.000 2.123 156 D HA -0.172 4.480 4.640 0.020 0.000 0.196 156 D C 1.786 178.147 176.300 0.102 0.000 0.992 156 D CA 1.076 55.115 54.000 0.065 0.000 0.833 156 D CB -0.155 40.656 40.800 0.018 0.000 0.954 156 D HN 0.133 nan 8.370 nan 0.000 0.455 157 R N 0.443 120.958 120.500 0.025 0.000 2.091 157 R HA -0.129 4.223 4.340 0.020 0.000 0.238 157 R C 2.051 178.366 176.300 0.025 0.000 1.136 157 R CA 1.616 57.718 56.100 0.004 0.000 0.959 157 R CB -0.198 30.084 30.300 -0.030 0.000 0.856 157 R HN 0.129 nan 8.270 nan 0.000 0.437 158 A N -0.017 122.829 122.820 0.043 0.000 1.933 158 A HA -0.209 4.122 4.320 0.020 0.000 0.218 158 A C 1.996 179.625 177.584 0.074 0.000 1.175 158 A CA 1.312 53.376 52.037 0.044 0.000 0.628 158 A CB -0.818 18.208 19.000 0.044 0.000 0.814 158 A HN 0.650 nan 8.150 nan 0.000 0.444 159 Y N 0.522 120.831 120.300 0.015 0.000 2.133 159 Y HA -0.126 4.435 4.550 0.019 0.000 0.287 159 Y C 1.873 177.811 175.900 0.063 0.000 1.134 159 Y CA 1.879 60.005 58.100 0.044 0.000 1.133 159 Y CB -0.404 38.091 38.460 0.058 0.000 0.987 159 Y HN 0.187 nan 8.280 nan 0.000 0.502 160 L N 0.084 121.270 121.223 -0.062 0.000 2.141 160 L HA -0.165 4.186 4.340 0.020 0.000 0.209 160 L C 2.095 178.871 176.870 -0.155 0.000 1.094 160 L CA 1.665 56.419 54.840 -0.145 0.000 0.763 160 L CB -0.407 41.675 42.059 0.039 0.000 0.908 160 L HN 0.294 nan 8.230 nan 0.000 0.437 161 E N -0.750 119.389 120.200 -0.101 0.000 2.400 161 E HA 0.020 4.381 4.350 0.020 0.000 0.195 161 E C 1.632 178.177 176.600 -0.092 0.000 1.012 161 E CA 0.447 56.797 56.400 -0.083 0.000 0.875 161 E CB 0.302 29.971 29.700 -0.051 0.000 0.859 161 E HN 0.515 nan 8.360 nan 0.000 0.498 162 G N 0.981 109.713 108.800 -0.113 0.000 2.601 162 G HA2 -0.023 3.948 3.960 0.020 0.000 0.214 162 G HA3 -0.023 3.948 3.960 0.020 0.000 0.214 162 G C 1.047 175.864 174.900 -0.138 0.000 2.067 162 G CA -0.317 44.728 45.100 -0.091 0.000 0.774 162 G HN 0.074 nan 8.290 nan 0.000 0.729 163 L N 0.775 121.922 121.223 -0.126 0.000 2.043 163 L HA -0.117 4.235 4.340 0.020 0.000 0.212 163 L C 2.772 179.505 176.870 -0.228 0.000 1.075 163 L CA 2.035 56.817 54.840 -0.097 0.000 0.752 163 L CB -0.772 41.351 42.059 0.106 0.000 0.891 163 L HN 0.406 nan 8.230 nan 0.000 0.432 164 c N -1.352 116.890 118.600 -0.597 0.000 2.413 164 c HA -0.159 4.423 4.570 0.020 0.000 0.277 164 c C 2.898 176.867 174.090 -0.203 0.000 1.228 164 c CA 1.546 57.584 56.329 -0.485 0.000 1.731 164 c CB -0.967 41.137 42.510 -0.677 0.000 2.042 164 c HN 0.596 nan 8.230 nan 0.000 0.468 165 V N -0.429 119.373 119.914 -0.187 0.000 2.453 165 V HA -0.096 4.036 4.120 0.020 0.000 0.247 165 V C 2.120 178.133 176.094 -0.135 0.000 1.048 165 V CA 2.322 64.549 62.300 -0.123 0.000 1.049 165 V CB -1.157 30.611 31.823 -0.092 0.000 0.672 165 V HN 0.614 nan 8.190 nan 0.000 0.457 166 E N 2.187 122.304 120.200 -0.138 0.000 2.051 166 E HA -0.163 4.199 4.350 0.020 0.000 0.192 166 E C 2.474 178.950 176.600 -0.208 0.000 0.991 166 E CA 1.909 58.228 56.400 -0.136 0.000 0.799 166 E CB -0.335 29.307 29.700 -0.096 0.000 0.748 166 E HN 0.857 nan 8.360 nan 0.000 0.449 167 S N 1.069 116.620 115.700 -0.248 0.000 2.368 167 S HA -0.130 4.352 4.470 0.020 0.000 0.224 167 S C 2.096 176.178 174.600 -0.863 0.000 1.029 167 S CA 0.695 58.598 58.200 -0.496 0.000 0.988 167 S CB -0.324 62.692 63.200 -0.306 0.000 0.838 167 S HN 0.183 nan 8.310 nan 0.000 0.462 168 L N 2.036 122.984 121.223 -0.459 0.000 2.042 168 L HA 0.038 4.390 4.340 0.020 0.000 0.210 168 L C 2.614 179.315 176.870 -0.282 0.000 1.076 168 L CA 1.657 56.322 54.840 -0.293 0.000 0.749 168 L CB -0.786 41.216 42.059 -0.094 0.000 0.893 168 L HN 0.224 nan 8.230 nan 0.000 0.432 169 R N -0.777 119.579 120.500 -0.239 0.000 2.081 169 R HA -0.186 4.165 4.340 0.020 0.000 0.235 169 R C 2.451 178.622 176.300 -0.215 0.000 1.131 169 R CA 1.647 57.630 56.100 -0.194 0.000 0.960 169 R CB -0.460 29.757 30.300 -0.137 0.000 0.856 169 R HN 0.401 nan 8.270 nan 0.000 0.436 170 R N 0.175 120.518 120.500 -0.261 0.000 2.083 170 R HA -0.197 4.155 4.340 0.020 0.000 0.237 170 R C 1.886 178.095 176.300 -0.150 0.000 1.137 170 R CA 1.718 57.694 56.100 -0.207 0.000 0.951 170 R CB -0.277 29.895 30.300 -0.213 0.000 0.851 170 R HN 0.188 nan 8.270 nan 0.000 0.434 171 Y N 0.897 121.059 120.300 -0.231 0.000 2.181 171 Y HA -0.177 4.384 4.550 0.018 0.000 0.288 171 Y C 2.202 177.702 175.900 -0.666 0.000 1.146 171 Y CA 0.876 58.708 58.100 -0.446 0.000 1.164 171 Y CB -0.808 37.323 38.460 -0.548 0.000 0.982 171 Y HN 0.065 nan 8.280 nan 0.000 0.515 172 L N -0.501 120.499 121.223 -0.372 0.000 2.079 172 L HA -0.195 4.157 4.340 0.020 0.000 0.210 172 L C 2.548 179.221 176.870 -0.328 0.000 1.081 172 L CA 1.311 55.892 54.840 -0.433 0.000 0.752 172 L CB -0.403 41.408 42.059 -0.414 0.000 0.896 172 L HN 0.153 nan 8.230 nan 0.000 0.433 173 E N 0.284 120.348 120.200 -0.226 0.000 2.015 173 E HA -0.162 4.200 4.350 0.020 0.000 0.191 173 E C 1.983 178.505 176.600 -0.130 0.000 0.991 173 E CA 1.083 57.394 56.400 -0.148 0.000 0.802 173 E CB -0.296 29.345 29.700 -0.099 0.000 0.759 173 E HN 0.459 nan 8.360 nan 0.000 0.447 174 N N 0.049 118.686 118.700 -0.105 0.000 2.205 174 N HA -0.116 4.636 4.740 0.020 0.000 0.186 174 N C 1.496 176.972 175.510 -0.057 0.000 1.015 174 N CA 1.387 54.425 53.050 -0.021 0.000 0.862 174 N CB -0.415 38.135 38.487 0.104 0.000 0.986 174 N HN 0.168 nan 8.380 nan 0.000 0.429 175 G N 0.669 109.254 108.800 -0.360 0.000 3.707 175 G HA2 0.020 3.992 3.960 0.020 0.000 0.286 175 G HA3 0.020 3.992 3.960 0.020 0.000 0.286 175 G C 1.120 175.813 174.900 -0.344 0.000 1.112 175 G CA -0.286 44.504 45.100 -0.517 0.000 0.861 175 G HN 0.377 nan 8.290 nan 0.000 0.534 176 K N 0.381 120.650 120.400 -0.219 0.000 2.211 176 K HA -0.073 4.259 4.320 0.020 0.000 0.204 176 K C 1.458 178.009 176.600 -0.082 0.000 1.047 176 K CA 1.219 57.415 56.287 -0.151 0.000 0.935 176 K CB -0.055 32.382 32.500 -0.105 0.000 0.728 176 K HN 0.314 nan 8.250 nan 0.000 0.452 177 E N 0.579 120.748 120.200 -0.052 0.000 2.268 177 E HA -0.124 4.238 4.350 0.020 0.000 0.195 177 E C 1.538 178.128 176.600 -0.016 0.000 0.995 177 E CA 1.761 58.152 56.400 -0.015 0.000 0.836 177 E CB 0.128 29.832 29.700 0.008 0.000 0.763 177 E HN 0.742 nan 8.360 nan 0.000 0.491 178 T N -2.463 112.067 114.554 -0.041 0.000 3.174 178 T HA 0.122 4.484 4.350 0.020 0.000 0.252 178 T C 1.965 176.612 174.700 -0.088 0.000 0.984 178 T CA -0.369 61.694 62.100 -0.061 0.000 1.113 178 T CB -0.450 68.409 68.868 -0.014 0.000 1.088 178 T HN -0.029 nan 8.240 nan 0.000 0.442 179 L N 0.907 122.058 121.223 -0.120 0.000 2.131 179 L HA 0.031 4.383 4.340 0.020 0.000 0.210 179 L C 2.329 179.222 176.870 0.038 0.000 1.092 179 L CA 1.408 56.200 54.840 -0.081 0.000 0.759 179 L CB -0.569 41.284 42.059 -0.343 0.000 0.903 179 L HN 0.374 nan 8.230 nan 0.000 0.435 180 Q N -0.409 119.384 119.800 -0.013 0.000 2.201 180 Q HA 0.143 4.495 4.340 0.020 0.000 0.217 180 Q C 0.173 176.233 176.000 0.100 0.000 0.860 180 Q CA -0.101 55.743 55.803 0.068 0.000 0.984 180 Q CB 0.602 29.336 28.738 -0.008 0.000 1.095 180 Q HN 0.221 nan 8.270 nan 0.000 0.477 181 R N 0.925 121.491 120.500 0.111 0.000 2.360 181 R HA 0.550 4.902 4.340 0.020 0.000 0.318 181 R C -1.282 175.156 176.300 0.230 0.000 0.950 181 R CA -0.266 55.909 56.100 0.125 0.000 0.837 181 R CB 1.129 31.469 30.300 0.068 0.000 1.165 181 R HN 0.063 nan 8.270 nan 0.000 0.458 182 A N 4.230 127.195 122.820 0.241 0.000 2.320 182 A HA 0.254 4.586 4.320 0.020 0.000 0.287 182 A C -0.837 176.936 177.584 0.314 0.000 1.181 182 A CA -0.554 51.681 52.037 0.331 0.000 0.831 182 A CB 0.505 19.650 19.000 0.241 0.000 1.102 182 A HN 0.709 nan 8.150 nan 0.000 0.513 183 D N 4.981 125.618 120.400 0.395 0.000 2.317 183 D HA 0.365 5.017 4.640 0.020 0.000 0.234 183 D C -2.461 174.006 176.300 0.278 0.000 1.112 183 D CA -1.055 53.118 54.000 0.289 0.000 0.840 183 D CB 1.485 42.435 40.800 0.249 0.000 1.078 183 D HN 0.322 nan 8.370 nan 0.000 0.486 184 P HA 0.195 nan 4.420 nan 0.000 0.274 184 P C -2.598 174.725 177.300 0.038 0.000 1.231 184 P CA -1.387 61.773 63.100 0.100 0.000 0.790 184 P CB 0.232 32.006 31.700 0.124 0.000 0.951 185 P HA 0.190 nan 4.420 nan 0.000 0.275 185 P C -0.577 176.780 177.300 0.096 0.000 1.228 185 P CA -0.079 63.059 63.100 0.064 0.000 0.786 185 P CB 0.666 32.278 31.700 -0.146 0.000 0.927 186 K N 1.286 121.780 120.400 0.157 0.000 2.258 186 K HA 0.419 4.751 4.320 0.020 0.000 0.284 186 K C 0.494 177.216 176.600 0.203 0.000 1.051 186 K CA -0.286 56.088 56.287 0.144 0.000 0.923 186 K CB 0.492 33.067 32.500 0.126 0.000 1.046 186 K HN 0.486 nan 8.250 nan 0.000 0.474 187 T N 0.246 114.910 114.554 0.183 0.000 2.863 187 T HA 0.498 4.860 4.350 0.020 0.000 0.285 187 T C -0.677 174.209 174.700 0.311 0.000 1.009 187 T CA -0.959 61.273 62.100 0.220 0.000 0.989 187 T CB 1.272 70.199 68.868 0.098 0.000 1.004 187 T HN 0.803 nan 8.240 nan 0.000 0.455 188 H N -0.432 118.750 119.070 0.188 0.000 3.014 188 H HA 0.633 5.201 4.556 0.020 0.000 0.337 188 H C -2.090 173.421 175.328 0.304 0.000 1.320 188 H CA -1.032 55.133 56.048 0.195 0.000 1.128 188 H CB 1.042 30.892 29.762 0.148 0.000 1.862 188 H HN 0.555 nan 8.280 nan 0.000 0.536 189 V N 2.259 122.355 119.914 0.305 0.000 2.417 189 V HA 0.398 4.530 4.120 0.020 0.000 0.291 189 V C 0.520 176.873 176.094 0.432 0.000 1.024 189 V CA -0.152 62.360 62.300 0.354 0.000 0.861 189 V CB 1.420 33.527 31.823 0.474 0.000 0.985 189 V HN 1.027 nan 8.190 nan 0.000 0.436 190 T N 0.836 115.548 114.554 0.263 0.000 2.945 190 T HA 0.531 4.893 4.350 0.020 0.000 0.286 190 T C -0.648 173.842 174.700 -0.351 0.000 1.025 190 T CA -0.623 61.512 62.100 0.059 0.000 1.039 190 T CB 1.773 70.675 68.868 0.056 0.000 1.068 190 T HN 0.734 nan 8.240 nan 0.000 0.497 191 H N 1.358 119.888 119.070 -0.901 0.000 2.906 191 H HA 0.259 4.827 4.556 0.020 0.000 0.324 191 H C -1.248 173.551 175.328 -0.882 0.000 0.973 191 H CA -0.570 54.815 56.048 -1.106 0.000 1.321 191 H CB 0.725 29.217 29.762 -2.118 0.000 1.535 191 H HN 0.774 nan 8.280 nan 0.000 0.518 192 H N 5.790 124.537 119.070 -0.538 0.000 2.762 192 H HA 0.241 4.809 4.556 0.020 0.000 0.310 192 H C -2.672 172.387 175.328 -0.448 0.000 1.004 192 H CA -1.920 53.910 56.048 -0.364 0.000 1.267 192 H CB 1.627 31.246 29.762 -0.239 0.000 1.437 192 H HN 0.447 nan 8.280 nan 0.000 0.498 193 P HA 0.024 nan 4.420 nan 0.000 0.268 193 P C 1.411 178.621 177.300 -0.151 0.000 1.204 193 P CA -0.018 62.934 63.100 -0.248 0.000 0.768 193 P CB 0.936 32.554 31.700 -0.136 0.000 0.842 194 I N 0.152 120.628 120.570 -0.156 0.000 3.526 194 I HA 0.182 4.364 4.170 0.020 0.000 0.294 194 I C 0.378 176.421 176.117 -0.124 0.000 1.229 194 I CA 0.281 61.507 61.300 -0.124 0.000 1.408 194 I CB 0.147 38.074 38.000 -0.122 0.000 1.127 194 I HN 0.317 nan 8.210 nan 0.000 0.439 195 S N -0.153 115.457 115.700 -0.148 0.000 2.752 195 S HA 0.327 4.808 4.470 0.020 0.000 0.284 195 S C -0.229 174.261 174.600 -0.184 0.000 1.189 195 S CA -0.432 57.655 58.200 -0.188 0.000 0.835 195 S CB 1.540 64.569 63.200 -0.285 0.000 1.192 195 S HN 0.033 nan 8.310 nan 0.000 0.506 196 D N 0.865 121.135 120.400 -0.216 0.000 2.218 196 D HA -0.031 4.621 4.640 0.020 0.000 0.204 196 D C 1.280 177.544 176.300 -0.060 0.000 0.976 196 D CA 1.896 55.821 54.000 -0.124 0.000 0.853 196 D CB -0.310 40.435 40.800 -0.090 0.000 0.939 196 D HN 0.824 nan 8.370 nan 0.000 0.481 197 H N -2.070 116.981 119.070 -0.033 0.000 2.785 197 H HA 0.478 5.046 4.556 0.020 0.000 0.268 197 H C -0.312 174.983 175.328 -0.054 0.000 1.153 197 H CA -0.335 55.693 56.048 -0.033 0.000 1.111 197 H CB 0.782 30.532 29.762 -0.021 0.000 1.633 197 H HN -0.065 nan 8.280 nan 0.000 0.576 198 E N 1.801 122.017 120.200 0.027 0.000 2.308 198 E HA 0.389 4.751 4.350 0.020 0.000 0.275 198 E C -1.269 175.245 176.600 -0.144 0.000 0.890 198 E CA -1.062 55.321 56.400 -0.029 0.000 0.754 198 E CB 3.697 33.399 29.700 0.003 0.000 1.207 198 E HN 0.231 nan 8.360 nan 0.000 0.426 199 V N -0.368 119.411 119.914 -0.224 0.000 2.876 199 V HA 0.641 4.773 4.120 0.020 0.000 0.312 199 V C -0.528 175.324 176.094 -0.403 0.000 1.085 199 V CA -0.493 61.587 62.300 -0.367 0.000 0.945 199 V CB 2.025 33.516 31.823 -0.553 0.000 1.017 199 V HN 0.581 nan 8.190 nan 0.000 0.428 200 T N 6.315 120.638 114.554 -0.386 0.000 2.743 200 T HA 0.594 4.956 4.350 0.020 0.000 0.293 200 T C -0.211 174.244 174.700 -0.408 0.000 0.945 200 T CA -0.054 61.849 62.100 -0.328 0.000 1.030 200 T CB 0.411 69.175 68.868 -0.172 0.000 0.912 200 T HN 0.624 nan 8.240 nan 0.000 0.483 201 L N 4.131 125.073 121.223 -0.468 0.000 2.272 201 L HA 0.579 4.931 4.340 0.020 0.000 0.289 201 L C 0.444 177.225 176.870 -0.147 0.000 1.032 201 L CA -0.720 53.882 54.840 -0.396 0.000 0.810 201 L CB 1.270 42.933 42.059 -0.660 0.000 1.205 201 L HN 0.398 nan 8.230 nan 0.000 0.422 202 R N 2.791 123.311 120.500 0.033 0.000 2.393 202 R HA 0.425 4.777 4.340 0.020 0.000 0.315 202 R C -1.320 175.066 176.300 0.143 0.000 0.952 202 R CA -0.445 55.668 56.100 0.022 0.000 0.842 202 R CB 1.646 31.753 30.300 -0.322 0.000 1.163 202 R HN 0.697 nan 8.270 nan 0.000 0.450 203 c N 6.626 125.345 118.600 0.197 0.000 2.255 203 c HA 0.526 5.108 4.570 0.020 0.000 0.326 203 c C -0.878 173.174 174.090 -0.064 0.000 1.258 203 c CA -0.652 55.689 56.329 0.019 0.000 1.676 203 c CB -0.644 41.673 42.510 -0.322 0.000 2.314 203 c HN 0.883 nan 8.230 nan 0.000 0.509 204 W N 4.309 125.577 121.300 -0.054 0.000 2.496 204 W HA 0.610 5.281 4.660 0.019 0.000 0.327 204 W C 0.044 176.610 176.519 0.079 0.000 1.086 204 W CA -0.378 56.985 57.345 0.030 0.000 1.222 204 W CB 1.384 30.760 29.460 -0.141 0.000 1.304 204 W HN 0.887 nan 8.180 nan 0.000 0.547 205 A N 4.388 127.469 122.820 0.435 0.000 2.335 205 A HA 0.854 5.186 4.320 0.020 0.000 0.304 205 A C -1.451 176.501 177.584 0.614 0.000 1.118 205 A CA -0.606 51.647 52.037 0.360 0.000 0.757 205 A CB 0.576 19.601 19.000 0.042 0.000 1.188 205 A HN 0.671 nan 8.150 nan 0.000 0.460 206 L N 1.322 122.851 121.223 0.510 0.000 2.370 206 L HA 0.740 5.091 4.340 0.020 0.000 0.266 206 L C 1.158 178.214 176.870 0.309 0.000 1.002 206 L CA -0.272 54.806 54.840 0.397 0.000 0.818 206 L CB 2.099 44.321 42.059 0.272 0.000 1.325 206 L HN 1.261 nan 8.230 nan 0.000 0.418 207 G N 1.690 110.572 108.800 0.136 0.000 2.198 207 G HA2 -0.298 3.673 3.960 0.020 0.000 0.260 207 G HA3 -0.298 3.673 3.960 0.020 0.000 0.260 207 G C -0.291 174.694 174.900 0.140 0.000 1.025 207 G CA 0.564 45.711 45.100 0.079 0.000 0.769 207 G HN 0.559 nan 8.290 nan 0.000 0.507 208 F N -1.291 118.725 119.950 0.110 0.000 2.432 208 F HA 0.852 5.391 4.527 0.020 0.000 0.329 208 F C -0.285 175.711 175.800 0.327 0.000 1.076 208 F CA -2.709 55.327 58.000 0.061 0.000 1.018 208 F CB 1.230 40.060 39.000 -0.282 0.000 1.201 208 F HN 0.158 nan 8.300 nan 0.000 0.489 209 Y N 3.883 124.441 120.300 0.429 0.000 2.441 209 Y HA 0.520 5.082 4.550 0.020 0.000 0.334 209 Y C -2.912 173.301 175.900 0.521 0.000 1.061 209 Y CA -2.563 55.820 58.100 0.472 0.000 1.032 209 Y CB 2.359 41.007 38.460 0.313 0.000 1.266 209 Y HN 0.531 nan 8.280 nan 0.000 0.441 210 P HA 0.232 nan 4.420 nan 0.000 0.289 210 P C -0.079 177.154 177.300 -0.112 0.000 1.299 210 P CA 0.350 63.017 63.100 -0.722 0.000 0.766 210 P CB 0.976 32.311 31.700 -0.608 0.000 1.226 211 A N -0.900 121.615 122.820 -0.507 0.000 1.969 211 A HA -0.126 4.206 4.320 0.020 0.000 0.218 211 A C 1.159 178.729 177.584 -0.024 0.000 1.169 211 A CA 1.182 52.853 52.037 -0.611 0.000 0.635 211 A CB -1.234 17.036 19.000 -1.216 0.000 0.810 211 A HN 0.621 nan 8.150 nan 0.000 0.445 212 E N -0.224 119.925 120.200 -0.085 0.000 2.480 212 E HA 0.395 4.757 4.350 0.020 0.000 0.258 212 E C -0.527 176.091 176.600 0.029 0.000 0.984 212 E CA 0.446 56.812 56.400 -0.056 0.000 0.930 212 E CB 0.028 29.656 29.700 -0.120 0.000 0.936 212 E HN 0.407 nan 8.360 nan 0.000 0.466 213 I N 2.831 123.394 120.570 -0.012 0.000 2.947 213 I HA 0.325 4.507 4.170 0.020 0.000 0.301 213 I C -1.436 174.632 176.117 -0.081 0.000 1.453 213 I CA -0.367 60.892 61.300 -0.069 0.000 0.984 213 I CB 2.268 40.088 38.000 -0.299 0.000 1.333 213 I HN 0.511 nan 8.210 nan 0.000 0.475 214 T N 6.479 120.981 114.554 -0.087 0.000 2.841 214 T HA 0.588 4.950 4.350 0.020 0.000 0.285 214 T C -0.869 173.783 174.700 -0.080 0.000 0.991 214 T CA -0.432 61.627 62.100 -0.069 0.000 0.966 214 T CB 1.248 70.087 68.868 -0.049 0.000 0.962 214 T HN 0.276 nan 8.240 nan 0.000 0.438 215 L N 3.911 125.088 121.223 -0.076 0.000 2.349 215 L HA 0.711 5.063 4.340 0.020 0.000 0.278 215 L C 0.123 176.955 176.870 -0.064 0.000 0.996 215 L CA -0.780 54.003 54.840 -0.095 0.000 0.825 215 L CB 1.835 43.834 42.059 -0.101 0.000 1.243 215 L HN 0.788 nan 8.230 nan 0.000 0.412 216 T N -2.118 112.394 114.554 -0.070 0.000 2.912 216 T HA 0.505 4.867 4.350 0.020 0.000 0.299 216 T C -1.217 173.490 174.700 0.012 0.000 1.052 216 T CA -0.694 61.414 62.100 0.013 0.000 0.996 216 T CB 1.240 70.127 68.868 0.032 0.000 1.070 216 T HN 0.359 nan 8.240 nan 0.000 0.465 217 W N 1.432 122.819 121.300 0.145 0.000 2.417 217 W HA 0.561 5.232 4.660 0.020 0.000 0.317 217 W C 0.356 176.981 176.519 0.176 0.000 1.121 217 W CA -0.578 56.885 57.345 0.197 0.000 1.208 217 W CB 1.585 31.165 29.460 0.200 0.000 1.253 217 W HN 0.614 nan 8.180 nan 0.000 0.533 218 Q N 2.600 122.704 119.800 0.507 0.000 2.342 218 Q HA 0.449 4.800 4.340 0.020 0.000 0.267 218 Q C -0.595 175.480 176.000 0.124 0.000 1.038 218 Q CA -1.221 54.736 55.803 0.258 0.000 0.832 218 Q CB 2.707 31.556 28.738 0.184 0.000 1.323 218 Q HN 0.365 nan 8.270 nan 0.000 0.448 219 R N 2.201 122.638 120.500 -0.104 0.000 2.310 219 R HA 0.141 4.493 4.340 0.020 0.000 0.324 219 R C -0.979 175.191 176.300 -0.216 0.000 0.955 219 R CA -0.130 55.698 56.100 -0.454 0.000 0.830 219 R CB 0.597 30.534 30.300 -0.606 0.000 1.154 219 R HN 0.663 nan 8.270 nan 0.000 0.458 220 D N 3.639 123.936 120.400 -0.172 0.000 2.837 220 D HA -0.186 4.466 4.640 0.020 0.000 0.230 220 D C 0.696 176.979 176.300 -0.028 0.000 1.152 220 D CA 1.848 55.804 54.000 -0.072 0.000 0.736 220 D CB -1.081 39.674 40.800 -0.074 0.000 1.084 220 D HN 1.084 nan 8.370 nan 0.000 0.429 221 G N 0.049 108.850 108.800 0.002 0.000 2.162 221 G HA2 -0.356 3.616 3.960 0.020 0.000 0.260 221 G HA3 -0.356 3.616 3.960 0.020 0.000 0.260 221 G C 0.059 174.950 174.900 -0.015 0.000 0.976 221 G CA 0.619 45.728 45.100 0.014 0.000 0.655 221 G HN 0.589 nan 8.290 nan 0.000 0.533 222 E N 1.008 121.197 120.200 -0.019 0.000 2.133 222 E HA 0.451 4.813 4.350 0.020 0.000 0.274 222 E C -0.472 176.133 176.600 0.009 0.000 0.930 222 E CA -0.890 55.500 56.400 -0.017 0.000 0.770 222 E CB 0.542 30.229 29.700 -0.022 0.000 1.104 222 E HN 0.135 nan 8.360 nan 0.000 0.403 223 D N 3.981 124.386 120.400 0.008 0.000 2.531 223 D HA -0.054 4.598 4.640 0.020 0.000 0.239 223 D C -0.114 176.226 176.300 0.067 0.000 1.144 223 D CA 0.600 54.624 54.000 0.040 0.000 0.869 223 D CB 0.754 41.562 40.800 0.014 0.000 1.160 223 D HN 0.421 nan 8.370 nan 0.000 0.484 224 Q N 2.015 121.890 119.800 0.125 0.000 2.526 224 Q HA 0.077 4.429 4.340 0.020 0.000 0.353 224 Q C 1.036 177.108 176.000 0.119 0.000 0.977 224 Q CA -0.107 55.774 55.803 0.129 0.000 1.027 224 Q CB 0.131 28.987 28.738 0.197 0.000 1.272 224 Q HN 0.421 nan 8.270 nan 0.000 0.420 225 T N 0.073 114.677 114.554 0.083 0.000 2.652 225 T HA -0.183 4.179 4.350 0.020 0.000 0.267 225 T C 1.680 176.417 174.700 0.061 0.000 1.039 225 T CA 1.109 63.250 62.100 0.069 0.000 1.153 225 T CB 0.176 69.069 68.868 0.041 0.000 0.863 225 T HN 0.278 nan 8.240 nan 0.000 0.428 226 Q N 0.928 120.757 119.800 0.049 0.000 2.170 226 Q HA -0.078 4.273 4.340 0.020 0.000 0.203 226 Q C 1.607 177.633 176.000 0.044 0.000 0.976 226 Q CA 1.116 56.942 55.803 0.039 0.000 0.858 226 Q CB -0.235 28.520 28.738 0.029 0.000 0.907 226 Q HN 0.615 nan 8.270 nan 0.000 0.433 227 D N -0.075 120.360 120.400 0.059 0.000 2.349 227 D HA 0.029 4.681 4.640 0.020 0.000 0.214 227 D C -0.120 176.218 176.300 0.064 0.000 1.063 227 D CA 0.184 54.217 54.000 0.054 0.000 0.847 227 D CB 0.628 41.462 40.800 0.058 0.000 0.933 227 D HN 0.071 nan 8.370 nan 0.000 0.513 228 T N 1.175 115.789 114.554 0.101 0.000 2.817 228 T HA 0.109 4.470 4.350 0.020 0.000 0.293 228 T C 0.179 174.948 174.700 0.114 0.000 0.964 228 T CA -0.253 61.935 62.100 0.146 0.000 1.085 228 T CB 2.100 71.100 68.868 0.220 0.000 0.921 228 T HN -0.019 nan 8.240 nan 0.000 0.502 229 E N 3.744 124.028 120.200 0.141 0.000 2.115 229 E HA 0.341 4.703 4.350 0.020 0.000 0.282 229 E C -1.055 175.608 176.600 0.105 0.000 0.987 229 E CA -0.463 56.011 56.400 0.124 0.000 0.797 229 E CB 0.440 30.250 29.700 0.183 0.000 1.086 229 E HN 0.511 nan 8.360 nan 0.000 0.397 230 L N 5.611 126.815 121.223 -0.031 0.000 2.313 230 L HA 0.359 4.711 4.340 0.020 0.000 0.283 230 L C -0.113 176.556 176.870 -0.335 0.000 1.013 230 L CA -1.094 53.661 54.840 -0.141 0.000 0.816 230 L CB 1.671 43.687 42.059 -0.071 0.000 1.236 230 L HN 0.440 nan 8.230 nan 0.000 0.419 231 V N 0.041 119.568 119.914 -0.645 0.000 2.785 231 V HA 0.361 4.493 4.120 0.020 0.000 0.300 231 V C 0.203 176.091 176.094 -0.343 0.000 1.062 231 V CA -0.821 61.101 62.300 -0.630 0.000 1.029 231 V CB 1.433 32.628 31.823 -1.045 0.000 1.024 231 V HN 0.861 nan 8.190 nan 0.000 0.477 232 E N 2.007 122.070 120.200 -0.228 0.000 2.414 232 E HA 0.102 4.464 4.350 0.020 0.000 0.263 232 E C -0.077 176.473 176.600 -0.083 0.000 1.000 232 E CA -0.350 55.976 56.400 -0.125 0.000 0.914 232 E CB 0.572 30.219 29.700 -0.089 0.000 0.948 232 E HN 0.893 nan 8.360 nan 0.000 0.444 233 T N 5.448 119.989 114.554 -0.022 0.000 2.905 233 T HA 0.001 4.362 4.350 0.020 0.000 0.299 233 T C 0.116 174.873 174.700 0.095 0.000 1.024 233 T CA 0.358 62.501 62.100 0.072 0.000 1.151 233 T CB 0.002 68.916 68.868 0.077 0.000 0.987 233 T HN 0.459 nan 8.240 nan 0.000 0.535 234 R N 3.158 123.752 120.500 0.156 0.000 2.686 234 R HA 0.587 4.939 4.340 0.020 0.000 0.286 234 R C -3.275 173.139 176.300 0.189 0.000 0.969 234 R CA -2.496 53.693 56.100 0.148 0.000 0.898 234 R CB 1.572 31.920 30.300 0.080 0.000 1.183 234 R HN 0.277 nan 8.270 nan 0.000 0.456 235 P HA 0.117 nan 4.420 nan 0.000 0.285 235 P C -0.009 177.203 177.300 -0.146 0.000 1.259 235 P CA -0.254 62.750 63.100 -0.160 0.000 0.794 235 P CB 1.795 33.410 31.700 -0.142 0.000 0.940 236 A N 3.266 125.946 122.820 -0.234 0.000 1.968 236 A HA 0.233 4.565 4.320 0.020 0.000 0.217 236 A C 1.657 179.174 177.584 -0.111 0.000 1.169 236 A CA 1.630 53.590 52.037 -0.128 0.000 0.638 236 A CB -1.319 17.604 19.000 -0.129 0.000 0.812 236 A HN 0.706 nan 8.150 nan 0.000 0.446 237 G N -0.472 108.232 108.800 -0.160 0.000 2.184 237 G HA2 -0.199 3.773 3.960 0.020 0.000 0.206 237 G HA3 -0.199 3.773 3.960 0.020 0.000 0.206 237 G C 0.082 174.919 174.900 -0.105 0.000 0.995 237 G CA 0.717 45.751 45.100 -0.111 0.000 0.651 237 G HN 0.848 nan 8.290 nan 0.000 0.511 238 D N -0.468 119.856 120.400 -0.127 0.000 2.571 238 D HA 0.346 4.998 4.640 0.020 0.000 0.239 238 D C 1.213 177.448 176.300 -0.109 0.000 1.267 238 D CA 0.340 54.283 54.000 -0.096 0.000 0.823 238 D CB -0.178 40.579 40.800 -0.072 0.000 1.056 238 D HN 1.123 nan 8.370 nan 0.000 0.494 239 R N -1.555 118.852 120.500 -0.155 0.000 2.983 239 R HA -0.213 4.139 4.340 0.020 0.000 0.416 239 R C -0.394 175.776 176.300 -0.217 0.000 0.410 239 R CA 1.535 57.555 56.100 -0.134 0.000 1.434 239 R CB -2.849 27.397 30.300 -0.090 0.000 1.951 239 R HN 0.304 nan 8.270 nan 0.000 0.289 240 T N -1.382 113.004 114.554 -0.279 0.000 2.862 240 T HA 0.724 5.086 4.350 0.020 0.000 0.276 240 T C -0.035 174.240 174.700 -0.709 0.000 0.974 240 T CA -0.462 61.473 62.100 -0.276 0.000 0.966 240 T CB 1.031 69.843 68.868 -0.094 0.000 1.072 240 T HN 0.197 nan 8.240 nan 0.000 0.538 241 F N -0.316 119.358 119.950 -0.460 0.000 2.611 241 F HA 0.596 5.135 4.527 0.020 0.000 0.324 241 F C 0.398 175.698 175.800 -0.833 0.000 1.061 241 F CA -1.001 56.621 58.000 -0.630 0.000 0.954 241 F CB 2.379 40.960 39.000 -0.697 0.000 1.301 241 F HN 0.574 nan 8.300 nan 0.000 0.482 242 Q N 1.086 120.805 119.800 -0.135 0.000 2.423 242 Q HA 0.633 4.985 4.340 0.020 0.000 0.278 242 Q C -1.393 174.842 176.000 0.391 0.000 1.097 242 Q CA -1.284 54.647 55.803 0.212 0.000 0.809 242 Q CB 3.727 32.632 28.738 0.277 0.000 1.391 242 Q HN 0.508 nan 8.270 nan 0.000 0.428 243 K N 1.424 122.135 120.400 0.518 0.000 2.551 243 K HA 0.523 4.855 4.320 0.020 0.000 0.269 243 K C -1.936 174.781 176.600 0.194 0.000 0.949 243 K CA -0.634 55.805 56.287 0.254 0.000 0.849 243 K CB 2.029 34.681 32.500 0.254 0.000 1.411 243 K HN 0.759 nan 8.250 nan 0.000 0.432 244 W N 0.827 122.052 121.300 -0.124 0.000 3.083 244 W HA 0.810 5.482 4.660 0.020 0.000 0.333 244 W C -1.883 174.524 176.519 -0.187 0.000 1.217 244 W CA -1.084 56.069 57.345 -0.321 0.000 1.170 244 W CB 1.268 30.186 29.460 -0.904 0.000 1.437 244 W HN 0.671 nan 8.180 nan 0.000 0.557 245 A N 1.385 124.403 122.820 0.330 0.000 2.386 245 A HA 0.925 5.257 4.320 0.020 0.000 0.311 245 A C -1.336 176.616 177.584 0.613 0.000 1.068 245 A CA -0.553 51.719 52.037 0.392 0.000 0.743 245 A CB 1.444 20.566 19.000 0.203 0.000 1.258 245 A HN 1.342 nan 8.150 nan 0.000 0.429 246 A N 0.852 124.001 122.820 0.549 0.000 2.475 246 A HA 0.843 5.175 4.320 0.020 0.000 0.301 246 A C -0.628 176.969 177.584 0.022 0.000 1.059 246 A CA -0.172 52.028 52.037 0.271 0.000 0.710 246 A CB 1.498 20.556 19.000 0.097 0.000 1.288 246 A HN 2.204 nan 8.150 nan 0.000 0.408 247 V N -0.841 118.858 119.914 -0.359 0.000 2.925 247 V HA 0.804 4.936 4.120 0.020 0.000 0.311 247 V C -0.618 175.221 176.094 -0.426 0.000 1.104 247 V CA -0.874 61.182 62.300 -0.406 0.000 0.954 247 V CB 1.382 32.848 31.823 -0.595 0.000 1.022 247 V HN 0.705 nan 8.190 nan 0.000 0.427 248 V N 4.281 124.021 119.914 -0.289 0.000 2.364 248 V HA 0.591 4.723 4.120 0.020 0.000 0.272 248 V C 0.264 176.175 176.094 -0.306 0.000 1.036 248 V CA -0.021 62.118 62.300 -0.269 0.000 0.880 248 V CB 1.244 32.976 31.823 -0.151 0.000 0.991 248 V HN 1.071 nan 8.190 nan 0.000 0.460 249 V N 4.319 123.993 119.914 -0.401 0.000 2.715 249 V HA 0.755 4.887 4.120 0.020 0.000 0.310 249 V C -2.770 173.209 176.094 -0.192 0.000 1.054 249 V CA -2.996 59.055 62.300 -0.414 0.000 0.928 249 V CB 1.999 33.274 31.823 -0.913 0.000 1.007 249 V HN 0.627 nan 8.190 nan 0.000 0.437 250 P HA 0.143 nan 4.420 nan 0.000 0.268 250 P C 0.049 177.348 177.300 -0.001 0.000 1.204 250 P CA 0.414 63.511 63.100 -0.005 0.000 0.768 250 P CB 0.558 32.276 31.700 0.030 0.000 0.842 251 S N 2.412 118.126 115.700 0.022 0.000 2.546 251 S HA 0.301 4.783 4.470 0.020 0.000 0.290 251 S C 1.561 176.198 174.600 0.060 0.000 1.290 251 S CA 1.309 59.532 58.200 0.037 0.000 1.069 251 S CB -1.077 62.156 63.200 0.054 0.000 0.846 251 S HN 0.866 nan 8.310 nan 0.000 0.495 252 G N 3.883 112.731 108.800 0.080 0.000 2.195 252 G HA2 -0.202 3.770 3.960 0.020 0.000 0.246 252 G HA3 -0.202 3.770 3.960 0.020 0.000 0.246 252 G C 0.331 175.292 174.900 0.102 0.000 0.984 252 G CA 0.457 45.609 45.100 0.087 0.000 0.633 252 G HN 0.697 nan 8.290 nan 0.000 0.525 253 E N -0.036 120.232 120.200 0.113 0.000 2.501 253 E HA 0.234 4.596 4.350 0.020 0.000 0.201 253 E C 1.627 178.379 176.600 0.254 0.000 1.016 253 E CA 0.110 56.612 56.400 0.171 0.000 0.920 253 E CB 0.210 30.027 29.700 0.195 0.000 1.023 253 E HN 0.542 nan 8.360 nan 0.000 0.474 254 E N 1.105 121.416 120.200 0.185 0.000 2.097 254 E HA -0.217 4.145 4.350 0.020 0.000 0.196 254 E C 1.669 178.470 176.600 0.334 0.000 1.000 254 E CA 1.102 57.625 56.400 0.205 0.000 0.804 254 E CB 0.051 29.903 29.700 0.253 0.000 0.740 254 E HN 0.119 nan 8.360 nan 0.000 0.454 255 Q N -0.014 119.952 119.800 0.277 0.000 2.488 255 Q HA -0.008 4.343 4.340 0.020 0.000 0.211 255 Q C 1.337 177.465 176.000 0.212 0.000 0.967 255 Q CA 0.616 56.560 55.803 0.234 0.000 0.926 255 Q CB 0.088 28.920 28.738 0.155 0.000 0.992 255 Q HN 0.296 nan 8.270 nan 0.000 0.506 256 R N -0.689 119.951 120.500 0.233 0.000 2.313 256 R HA 0.059 4.411 4.340 0.020 0.000 0.199 256 R C -0.232 176.067 176.300 -0.001 0.000 0.958 256 R CA 0.151 56.300 56.100 0.083 0.000 1.047 256 R CB 0.348 30.645 30.300 -0.005 0.000 0.955 256 R HN 0.100 nan 8.270 nan 0.000 0.481 257 Y N 0.233 120.632 120.300 0.165 0.000 2.352 257 Y HA 0.243 4.805 4.550 0.020 0.000 0.339 257 Y C 0.355 176.509 175.900 0.422 0.000 0.992 257 Y CA -0.924 57.335 58.100 0.264 0.000 1.100 257 Y CB 1.926 40.443 38.460 0.096 0.000 1.192 257 Y HN -0.132 nan 8.280 nan 0.000 0.458 258 T N -0.554 114.339 114.554 0.565 0.000 2.848 258 T HA 0.415 4.777 4.350 0.020 0.000 0.285 258 T C -0.789 173.959 174.700 0.081 0.000 0.995 258 T CA -0.820 61.453 62.100 0.289 0.000 0.970 258 T CB 0.961 69.876 68.868 0.078 0.000 0.976 258 T HN 0.765 nan 8.240 nan 0.000 0.441 259 c N 4.801 123.139 118.600 -0.436 0.000 2.369 259 c HA 0.513 5.095 4.570 0.020 0.000 0.358 259 c C -0.120 173.609 174.090 -0.602 0.000 1.274 259 c CA -0.335 55.489 56.329 -0.841 0.000 1.935 259 c CB -0.991 40.794 42.510 -1.209 0.000 2.431 259 c HN 0.971 nan 8.230 nan 0.000 0.545 260 H N 4.281 123.189 119.070 -0.271 0.000 2.481 260 H HA 0.516 5.084 4.556 0.020 0.000 0.333 260 H C -0.802 174.434 175.328 -0.152 0.000 1.066 260 H CA -0.346 55.612 56.048 -0.150 0.000 1.209 260 H CB 1.762 31.472 29.762 -0.085 0.000 1.445 260 H HN 0.510 nan 8.280 nan 0.000 0.488 261 V N 4.229 124.123 119.914 -0.033 0.000 2.407 261 V HA 0.215 4.347 4.120 0.020 0.000 0.291 261 V C -0.301 175.778 176.094 -0.024 0.000 1.018 261 V CA -0.758 61.505 62.300 -0.062 0.000 0.842 261 V CB 1.757 33.527 31.823 -0.088 0.000 0.996 261 V HN 0.728 nan 8.190 nan 0.000 0.426 262 Q N 3.965 123.747 119.800 -0.030 0.000 2.333 262 Q HA 0.646 4.998 4.340 0.020 0.000 0.267 262 Q C -0.991 175.017 176.000 0.012 0.000 1.012 262 Q CA -0.577 55.220 55.803 -0.010 0.000 0.824 262 Q CB 2.546 31.270 28.738 -0.022 0.000 1.290 262 Q HN 0.832 nan 8.270 nan 0.000 0.449 263 H N 1.141 120.159 119.070 -0.087 0.000 3.112 263 H HA 0.011 4.578 4.556 0.019 0.000 0.347 263 H C -0.214 175.093 175.328 -0.035 0.000 1.188 263 H CA -0.154 55.841 56.048 -0.089 0.000 1.240 263 H CB 1.702 31.382 29.762 -0.136 0.000 1.920 263 H HN 0.932 nan 8.280 nan 0.000 0.535 264 E N 2.094 121.975 120.200 -0.531 0.000 2.338 264 E HA -0.040 4.322 4.350 0.020 0.000 0.197 264 E C 1.278 177.845 176.600 -0.056 0.000 1.007 264 E CA 1.105 57.353 56.400 -0.253 0.000 0.849 264 E CB -0.068 29.471 29.700 -0.269 0.000 0.774 264 E HN 0.651 nan 8.360 nan 0.000 0.506 265 G N 1.096 109.986 108.800 0.151 0.000 2.598 265 G HA2 0.019 3.991 3.960 0.020 0.000 0.215 265 G HA3 0.019 3.991 3.960 0.020 0.000 0.215 265 G C 0.594 175.612 174.900 0.196 0.000 1.131 265 G CA -0.040 45.237 45.100 0.295 0.000 0.785 265 G HN 0.111 nan 8.290 nan 0.000 0.539 266 L N 0.372 121.694 121.223 0.165 0.000 2.307 266 L HA 0.294 4.646 4.340 0.020 0.000 0.282 266 L C -1.165 175.738 176.870 0.056 0.000 1.051 266 L CA -1.842 53.056 54.840 0.096 0.000 0.804 266 L CB 1.945 44.053 42.059 0.081 0.000 1.197 266 L HN -0.095 nan 8.230 nan 0.000 0.431 267 P HA -0.109 nan 4.420 nan 0.000 0.215 267 P C -0.678 176.634 177.300 0.021 0.000 1.157 267 P CA 1.284 64.402 63.100 0.029 0.000 0.863 267 P CB 0.184 31.901 31.700 0.027 0.000 0.787 268 K N -2.419 117.995 120.400 0.023 0.000 2.480 268 K HA 0.592 4.924 4.320 0.020 0.000 0.258 268 K C -3.132 173.482 176.600 0.022 0.000 0.990 268 K CA -2.540 53.758 56.287 0.019 0.000 0.857 268 K CB 0.605 33.116 32.500 0.017 0.000 1.384 268 K HN -0.349 nan 8.250 nan 0.000 0.446 269 P HA 0.045 nan 4.420 nan 0.000 0.266 269 P C -0.852 176.464 177.300 0.027 0.000 1.195 269 P CA -0.056 63.061 63.100 0.028 0.000 0.768 269 P CB 0.388 32.112 31.700 0.041 0.000 0.838 270 L N 2.433 123.661 121.223 0.008 0.000 2.307 270 L HA 0.355 4.707 4.340 0.020 0.000 0.282 270 L C 0.463 177.286 176.870 -0.078 0.000 1.051 270 L CA -0.221 54.606 54.840 -0.022 0.000 0.804 270 L CB 1.129 43.170 42.059 -0.030 0.000 1.197 270 L HN 0.288 nan 8.230 nan 0.000 0.431 271 T N 4.206 118.691 114.554 -0.114 0.000 2.771 271 T HA 0.637 4.999 4.350 0.020 0.000 0.281 271 T C -0.369 174.220 174.700 -0.184 0.000 0.982 271 T CA -0.416 61.521 62.100 -0.273 0.000 0.978 271 T CB 1.241 69.982 68.868 -0.212 0.000 0.930 271 T HN 0.129 nan 8.240 nan 0.000 0.447 272 L N 3.101 124.189 121.223 -0.225 0.000 2.341 272 L HA 0.691 5.043 4.340 0.020 0.000 0.267 272 L C 0.345 177.202 176.870 -0.022 0.000 1.009 272 L CA -0.672 54.110 54.840 -0.096 0.000 0.819 272 L CB 1.798 43.809 42.059 -0.080 0.000 1.323 272 L HN 0.432 nan 8.230 nan 0.000 0.425 273 R N 0.145 120.699 120.500 0.091 0.000 2.837 273 R HA 0.289 4.641 4.340 0.020 0.000 0.271 273 R C -1.370 175.105 176.300 0.292 0.000 0.993 273 R CA -0.811 55.425 56.100 0.227 0.000 0.931 273 R CB 2.133 32.532 30.300 0.165 0.000 1.206 273 R HN 0.747 nan 8.270 nan 0.000 0.474 274 W N 3.865 125.282 121.300 0.196 0.000 2.489 274 W HA -0.005 4.667 4.660 0.019 0.000 0.327 274 W C -0.952 175.607 176.519 0.068 0.000 1.436 274 W CA 0.236 57.664 57.345 0.138 0.000 1.315 274 W CB 0.696 30.235 29.460 0.131 0.000 1.373 274 W HN 0.377 nan 8.180 nan 0.000 0.557 275 E N 7.407 127.293 120.200 -0.523 0.000 1.986 275 E HA 0.219 4.581 4.350 0.020 0.000 0.264 275 E C -1.651 174.221 176.600 -1.213 0.000 1.023 275 E CA -1.608 54.400 56.400 -0.654 0.000 0.834 275 E CB 0.210 29.724 29.700 -0.309 0.000 1.111 275 E HN 0.346 nan 8.360 nan 0.000 0.417 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.452 63.100 -1.080 0.000 0.800 276 P CB 0.000 31.415 31.700 -0.475 0.000 0.726