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 2tss_1_B DATA FIRST_RESID 1 DATA SEQUENCE STNDNIKDLL DWYSSGSDTF TNSEVLDNSL GSMRIKNTDG SISLIIFPSP DATA SEQUENCE YYSPAFTKGE KVDLNTKRTK KSQHTSEGTY IHFQISGVTN TEKLPTPIEL DATA SEQUENCE PLKVKVHGKD SPLKYWPKFD KKQLAISTLD FEIRHQLTQI HGLYRSSDKT DATA SEQUENCE GGYWKITMND GSTYQSDLSK KFEYNTEKPP INIDEIKTIE AEIN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.630 174.600 0.051 0.000 1.055 1 S CA 0.000 58.226 58.200 0.043 0.000 1.107 1 S CB 0.000 63.221 63.200 0.035 0.000 0.593 2 T N 1.277 115.864 114.554 0.056 0.000 2.942 2 T HA 0.707 5.057 4.350 0.000 0.000 0.289 2 T C -0.003 174.727 174.700 0.050 0.000 1.044 2 T CA -0.924 61.215 62.100 0.064 0.000 1.023 2 T CB 0.936 69.855 68.868 0.084 0.000 1.123 2 T HN 0.782 nan 8.240 nan 0.000 0.512 3 N N 0.111 118.840 118.700 0.047 0.000 2.379 3 N HA 0.233 4.973 4.740 0.000 0.000 0.260 3 N C 0.073 175.600 175.510 0.029 0.000 1.254 3 N CA -0.552 52.518 53.050 0.034 0.000 0.958 3 N CB 0.066 38.572 38.487 0.031 0.000 1.208 3 N HN 0.507 nan 8.380 nan 0.000 0.532 4 D N -1.119 119.293 120.400 0.021 0.000 2.218 4 D HA -0.149 4.492 4.640 0.000 0.000 0.204 4 D C 1.234 177.537 176.300 0.005 0.000 0.976 4 D CA 0.991 55.000 54.000 0.015 0.000 0.853 4 D CB -0.386 40.422 40.800 0.012 0.000 0.939 4 D HN 0.724 nan 8.370 nan 0.000 0.481 5 N N 0.341 119.041 118.700 0.000 0.000 2.120 5 N HA -0.131 4.609 4.740 0.000 0.000 0.188 5 N C 1.540 177.022 175.510 -0.046 0.000 1.024 5 N CA 0.859 53.899 53.050 -0.016 0.000 0.852 5 N CB -0.087 38.396 38.487 -0.007 0.000 1.003 5 N HN -0.028 nan 8.380 nan 0.000 0.424 6 I N 0.974 121.525 120.570 -0.032 0.000 2.286 6 I HA -0.189 3.981 4.170 0.000 0.000 0.248 6 I C 1.937 178.016 176.117 -0.063 0.000 1.115 6 I CA 1.218 62.475 61.300 -0.071 0.000 1.392 6 I CB -0.936 37.094 38.000 0.050 0.000 1.065 6 I HN 0.290 nan 8.210 nan 0.000 0.418 7 K N 0.392 120.795 120.400 0.005 0.000 2.097 7 K HA -0.165 4.155 4.320 0.000 0.000 0.205 7 K C 1.668 178.287 176.600 0.032 0.000 1.050 7 K CA 1.189 57.498 56.287 0.036 0.000 0.938 7 K CB -0.078 32.448 32.500 0.043 0.000 0.718 7 K HN 0.301 nan 8.250 nan 0.000 0.442 8 D N 1.089 121.493 120.400 0.007 0.000 2.144 8 D HA -0.115 4.525 4.640 0.000 0.000 0.200 8 D C 1.956 178.287 176.300 0.052 0.000 0.978 8 D CA 0.974 54.989 54.000 0.026 0.000 0.833 8 D CB -0.049 40.746 40.800 -0.007 0.000 0.961 8 D HN 0.146 nan 8.370 nan 0.000 0.470 9 L N 0.289 121.481 121.223 -0.052 0.000 2.056 9 L HA -0.147 4.193 4.340 0.000 0.000 0.207 9 L C 2.470 179.432 176.870 0.154 0.000 1.078 9 L CA 0.421 55.233 54.840 -0.047 0.000 0.749 9 L CB -0.374 41.303 42.059 -0.635 0.000 0.901 9 L HN 0.070 nan 8.230 nan 0.000 0.433 10 L N 0.001 121.275 121.223 0.084 0.000 2.046 10 L HA -0.220 4.120 4.340 0.000 0.000 0.208 10 L C 2.026 179.058 176.870 0.269 0.000 1.077 10 L CA 1.903 56.929 54.840 0.311 0.000 0.747 10 L CB -0.657 41.557 42.059 0.257 0.000 0.896 10 L HN 0.154 nan 8.230 nan 0.000 0.432 11 D N -1.192 119.327 120.400 0.197 0.000 2.117 11 D HA -0.254 4.386 4.640 0.000 0.000 0.197 11 D C 1.837 178.253 176.300 0.193 0.000 0.987 11 D CA 1.321 55.423 54.000 0.170 0.000 0.829 11 D CB -0.368 40.515 40.800 0.139 0.000 0.961 11 D HN 0.587 nan 8.370 nan 0.000 0.460 12 W N 0.364 121.672 121.300 0.012 0.000 2.378 12 W HA -0.240 4.420 4.660 0.000 0.000 0.313 12 W C 1.432 177.897 176.519 -0.090 0.000 1.197 12 W CA 0.974 58.256 57.345 -0.104 0.000 1.304 12 W CB -0.441 28.872 29.460 -0.245 0.000 1.148 12 W HN 0.030 nan 8.180 nan 0.000 0.494 13 Y N 1.286 121.769 120.300 0.304 0.000 2.519 13 Y HA -0.135 4.415 4.550 0.000 0.000 0.287 13 Y C 2.925 178.989 175.900 0.273 0.000 1.128 13 Y CA 1.603 59.865 58.100 0.269 0.000 1.282 13 Y CB -0.704 38.044 38.460 0.480 0.000 1.027 13 Y HN -0.060 nan 8.280 nan 0.000 0.551 14 S N -0.994 114.909 115.700 0.339 0.000 2.446 14 S HA -0.021 4.449 4.470 0.000 0.000 0.225 14 S C 1.214 175.952 174.600 0.231 0.000 1.016 14 S CA 0.110 58.473 58.200 0.271 0.000 0.943 14 S CB -0.770 62.544 63.200 0.190 0.000 0.786 14 S HN 0.275 nan 8.310 nan 0.000 0.508 15 S N 1.095 116.838 115.700 0.073 0.000 2.608 15 S HA 0.625 5.095 4.470 0.000 0.000 0.261 15 S C 0.848 175.359 174.600 -0.148 0.000 1.314 15 S CA -0.378 57.796 58.200 -0.042 0.000 0.992 15 S CB 0.182 63.305 63.200 -0.128 0.000 0.935 15 S HN 0.556 nan 8.310 nan 0.000 0.564 16 G N 0.209 108.886 108.800 -0.204 0.000 2.494 16 G HA2 0.532 4.492 3.960 0.000 0.000 0.270 16 G HA3 0.532 4.492 3.960 0.000 0.000 0.270 16 G C -0.175 174.448 174.900 -0.462 0.000 1.423 16 G CA -0.193 44.712 45.100 -0.325 0.000 1.055 16 G HN 1.348 nan 8.290 nan 0.000 0.536 17 S N -1.367 114.064 115.700 -0.448 0.000 2.667 17 S HA 0.622 5.092 4.470 0.000 0.000 0.292 17 S C -1.677 172.747 174.600 -0.293 0.000 1.126 17 S CA -0.915 56.971 58.200 -0.523 0.000 0.881 17 S CB 2.442 65.205 63.200 -0.729 0.000 1.132 17 S HN 0.362 nan 8.310 nan 0.000 0.492 18 D N 1.191 121.461 120.400 -0.216 0.000 2.192 18 D HA 0.637 5.277 4.640 0.000 0.000 0.246 18 D C -0.905 175.299 176.300 -0.159 0.000 1.042 18 D CA 0.016 53.915 54.000 -0.169 0.000 0.847 18 D CB 1.818 42.622 40.800 0.005 0.000 1.186 18 D HN 0.560 nan 8.370 nan 0.000 0.461 19 T N 1.929 116.237 114.554 -0.409 0.000 2.879 19 T HA 0.578 4.929 4.350 0.000 0.000 0.290 19 T C -0.814 173.490 174.700 -0.659 0.000 0.993 19 T CA -0.497 61.412 62.100 -0.319 0.000 0.975 19 T CB 0.462 69.194 68.868 -0.227 0.000 0.981 19 T HN 0.101 nan 8.240 nan 0.000 0.439 20 F N 1.587 121.501 119.950 -0.059 0.000 2.581 20 F HA 0.575 5.102 4.527 0.000 0.000 0.311 20 F C 0.509 176.282 175.800 -0.047 0.000 1.113 20 F CA -0.900 57.060 58.000 -0.066 0.000 0.935 20 F CB 2.303 41.248 39.000 -0.091 0.000 1.232 20 F HN 0.519 nan 8.300 nan 0.000 0.445 21 T N -1.318 113.304 114.554 0.114 0.000 2.885 21 T HA 0.454 4.804 4.350 0.000 0.000 0.285 21 T C -0.201 174.525 174.700 0.043 0.000 1.019 21 T CA -0.825 61.307 62.100 0.053 0.000 1.010 21 T CB 1.482 70.358 68.868 0.014 0.000 1.022 21 T HN 0.648 nan 8.240 nan 0.000 0.466 22 N N 0.397 119.104 118.700 0.012 0.000 2.747 22 N HA -0.155 4.585 4.740 0.000 0.000 0.249 22 N C -0.315 175.189 175.510 -0.010 0.000 1.107 22 N CA 0.907 53.954 53.050 -0.004 0.000 0.707 22 N CB -1.309 37.179 38.487 0.001 0.000 1.054 22 N HN 0.697 nan 8.380 nan 0.000 0.555 23 S N 0.147 115.836 115.700 -0.018 0.000 2.614 23 S HA 0.200 4.670 4.470 0.000 0.000 0.265 23 S C 0.360 174.924 174.600 -0.060 0.000 1.303 23 S CA -0.457 57.719 58.200 -0.040 0.000 1.000 23 S CB 1.627 64.792 63.200 -0.058 0.000 0.935 23 S HN 0.278 nan 8.310 nan 0.000 0.551 24 E N 0.982 121.149 120.200 -0.056 0.000 2.183 24 E HA 0.392 4.742 4.350 0.000 0.000 0.271 24 E C -1.334 175.239 176.600 -0.045 0.000 0.919 24 E CA -0.698 55.673 56.400 -0.048 0.000 0.781 24 E CB 1.096 30.778 29.700 -0.030 0.000 1.140 24 E HN 0.329 nan 8.360 nan 0.000 0.402 25 V N 6.516 126.408 119.914 -0.036 0.000 2.470 25 V HA 0.017 4.137 4.120 0.000 0.000 0.276 25 V C 1.177 177.272 176.094 0.001 0.000 1.040 25 V CA 0.306 62.600 62.300 -0.011 0.000 1.008 25 V CB 0.802 32.638 31.823 0.022 0.000 0.990 25 V HN 0.815 nan 8.190 nan 0.000 0.477 26 L N 2.473 123.696 121.223 0.001 0.000 2.316 26 L HA 0.370 4.710 4.340 0.000 0.000 0.207 26 L C 0.472 177.349 176.870 0.012 0.000 1.070 26 L CA 0.684 55.525 54.840 0.002 0.000 0.820 26 L CB 0.291 42.346 42.059 -0.008 0.000 0.992 26 L HN 0.685 nan 8.230 nan 0.000 0.466 27 D N -1.235 119.177 120.400 0.020 0.000 2.655 27 D HA 0.273 4.913 4.640 0.000 0.000 0.229 27 D C -1.481 174.842 176.300 0.039 0.000 1.229 27 D CA -0.453 53.562 54.000 0.026 0.000 0.807 27 D CB 1.558 42.370 40.800 0.021 0.000 1.514 27 D HN -0.219 nan 8.370 nan 0.000 0.444 28 N N 1.343 120.064 118.700 0.036 0.000 2.519 28 N HA 0.446 5.186 4.740 0.000 0.000 0.286 28 N C -1.569 173.957 175.510 0.025 0.000 1.079 28 N CA -0.367 52.706 53.050 0.037 0.000 0.878 28 N CB 1.363 39.870 38.487 0.033 0.000 1.375 28 N HN 0.390 nan 8.380 nan 0.000 0.514 29 S N 1.895 117.616 115.700 0.035 0.000 2.751 29 S HA 0.581 5.051 4.470 0.000 0.000 0.310 29 S C -0.395 174.223 174.600 0.030 0.000 1.128 29 S CA -0.869 57.347 58.200 0.028 0.000 0.931 29 S CB 1.128 64.347 63.200 0.032 0.000 1.177 29 S HN 0.377 nan 8.310 nan 0.000 0.530 30 L N 1.833 123.070 121.223 0.023 0.000 2.513 30 L HA 0.481 4.821 4.340 0.000 0.000 0.272 30 L C 1.349 178.249 176.870 0.050 0.000 1.187 30 L CA 2.062 56.916 54.840 0.023 0.000 0.895 30 L CB -0.525 41.542 42.059 0.013 0.000 1.147 30 L HN 1.295 nan 8.230 nan 0.000 0.483 31 G N 2.635 111.479 108.800 0.073 0.000 2.189 31 G HA2 -0.259 3.701 3.960 0.000 0.000 0.267 31 G HA3 -0.259 3.701 3.960 0.000 0.000 0.267 31 G C 0.202 175.219 174.900 0.196 0.000 0.975 31 G CA 0.608 45.782 45.100 0.124 0.000 0.644 31 G HN 1.400 nan 8.290 nan 0.000 0.537 32 S N -1.555 114.271 115.700 0.211 0.000 2.615 32 S HA 0.853 5.323 4.470 0.000 0.000 0.269 32 S C -0.940 173.806 174.600 0.243 0.000 1.161 32 S CA -0.512 57.842 58.200 0.257 0.000 0.817 32 S CB 2.148 65.426 63.200 0.129 0.000 1.131 32 S HN 0.712 nan 8.310 nan 0.000 0.467 33 M N 1.150 120.904 119.600 0.256 0.000 2.421 33 M HA 0.485 4.965 4.480 0.000 0.000 0.287 33 M C -0.975 175.391 176.300 0.111 0.000 1.183 33 M CA -0.412 54.997 55.300 0.182 0.000 0.916 33 M CB 2.941 35.692 32.600 0.251 0.000 1.701 33 M HN 0.834 nan 8.290 nan 0.000 0.470 34 R N 2.853 123.388 120.500 0.059 0.000 2.343 34 R HA 0.794 5.134 4.340 0.000 0.000 0.320 34 R C -1.874 174.426 176.300 0.000 0.000 0.956 34 R CA -0.274 55.835 56.100 0.015 0.000 0.836 34 R CB 0.936 31.239 30.300 0.005 0.000 1.151 34 R HN 0.743 nan 8.270 nan 0.000 0.450 35 I N 3.335 123.887 120.570 -0.030 0.000 2.608 35 I HA 0.321 4.491 4.170 0.000 0.000 0.295 35 I C -0.590 175.477 176.117 -0.085 0.000 1.049 35 I CA -0.863 60.406 61.300 -0.051 0.000 1.063 35 I CB 2.340 40.307 38.000 -0.055 0.000 1.248 35 I HN 0.462 nan 8.210 nan 0.000 0.424 36 K N 5.247 125.601 120.400 -0.076 0.000 2.240 36 K HA 0.396 4.716 4.320 0.000 0.000 0.271 36 K C -0.781 175.760 176.600 -0.098 0.000 1.018 36 K CA -0.614 55.624 56.287 -0.081 0.000 0.874 36 K CB 0.750 33.219 32.500 -0.050 0.000 1.098 36 K HN 0.501 nan 8.250 nan 0.000 0.458 37 N N 1.480 120.096 118.700 -0.140 0.000 2.493 37 N HA 0.011 4.751 4.740 0.000 0.000 0.275 37 N C 1.012 176.499 175.510 -0.038 0.000 1.186 37 N CA -0.060 52.908 53.050 -0.137 0.000 0.978 37 N CB 1.514 39.786 38.487 -0.359 0.000 1.184 37 N HN 0.708 nan 8.380 nan 0.000 0.487 38 T N -2.464 112.101 114.554 0.017 0.000 2.849 38 T HA -0.209 4.141 4.350 0.000 0.000 0.270 38 T C 0.885 175.600 174.700 0.026 0.000 1.066 38 T CA 1.362 63.477 62.100 0.024 0.000 1.130 38 T CB -0.248 68.641 68.868 0.035 0.000 0.864 38 T HN 0.609 nan 8.240 nan 0.000 0.481 39 D N 0.860 121.289 120.400 0.050 0.000 2.349 39 D HA 0.238 4.878 4.640 0.000 0.000 0.224 39 D C 1.691 177.993 176.300 0.003 0.000 1.029 39 D CA 0.703 54.724 54.000 0.036 0.000 0.879 39 D CB -0.671 40.173 40.800 0.073 0.000 0.906 39 D HN 0.627 nan 8.370 nan 0.000 0.528 40 G N -0.150 108.645 108.800 -0.008 0.000 2.238 40 G HA2 -0.259 3.701 3.960 0.000 0.000 0.217 40 G HA3 -0.259 3.701 3.960 0.000 0.000 0.217 40 G C 0.470 175.355 174.900 -0.024 0.000 0.996 40 G CA 0.260 45.350 45.100 -0.018 0.000 0.632 40 G HN 0.814 nan 8.290 nan 0.000 0.503 41 S N 0.666 116.352 115.700 -0.022 0.000 2.608 41 S HA 0.728 5.198 4.470 0.000 0.000 0.261 41 S C 0.213 174.785 174.600 -0.047 0.000 1.314 41 S CA -0.349 57.851 58.200 0.001 0.000 0.992 41 S CB 1.472 64.746 63.200 0.125 0.000 0.935 41 S HN 0.534 nan 8.310 nan 0.000 0.564 42 I N 1.273 121.814 120.570 -0.048 0.000 2.474 42 I HA 0.418 4.589 4.170 0.000 0.000 0.294 42 I C -0.195 175.859 176.117 -0.104 0.000 1.005 42 I CA -0.486 60.757 61.300 -0.095 0.000 1.113 42 I CB 1.619 39.552 38.000 -0.112 0.000 1.289 42 I HN 0.675 nan 8.210 nan 0.000 0.436 43 S N 6.480 122.097 115.700 -0.139 0.000 2.478 43 S HA 0.634 5.105 4.470 0.000 0.000 0.312 43 S C -0.313 174.212 174.600 -0.125 0.000 1.094 43 S CA -0.554 57.556 58.200 -0.150 0.000 1.081 43 S CB 1.410 64.486 63.200 -0.208 0.000 1.007 43 S HN 0.331 nan 8.310 nan 0.000 0.475 44 L N 4.794 125.922 121.223 -0.159 0.000 2.276 44 L HA 0.559 4.899 4.340 0.000 0.000 0.286 44 L C -0.756 176.101 176.870 -0.022 0.000 1.024 44 L CA -0.286 54.513 54.840 -0.069 0.000 0.826 44 L CB 0.547 42.569 42.059 -0.061 0.000 1.211 44 L HN 0.491 nan 8.230 nan 0.000 0.422 45 I N 4.804 125.373 120.570 -0.001 0.000 2.404 45 I HA 0.438 4.608 4.170 0.000 0.000 0.293 45 I C 0.089 176.089 176.117 -0.194 0.000 0.992 45 I CA -0.784 60.453 61.300 -0.105 0.000 1.149 45 I CB 2.061 40.004 38.000 -0.094 0.000 1.315 45 I HN 0.506 nan 8.210 nan 0.000 0.446 46 I N 1.633 122.007 120.570 -0.327 0.000 2.488 46 I HA 0.546 4.716 4.170 0.000 0.000 0.299 46 I C -1.409 174.347 176.117 -0.601 0.000 0.984 46 I CA -0.296 60.845 61.300 -0.266 0.000 1.250 46 I CB 1.399 39.326 38.000 -0.121 0.000 1.389 46 I HN 0.318 nan 8.210 nan 0.000 0.488 47 F N 4.653 124.595 119.950 -0.013 0.000 2.676 47 F HA 0.435 4.962 4.527 0.000 0.000 0.371 47 F C -1.964 173.838 175.800 0.003 0.000 1.141 47 F CA -1.493 56.485 58.000 -0.037 0.000 1.133 47 F CB 1.291 40.197 39.000 -0.156 0.000 1.376 47 F HN 0.378 nan 8.300 nan 0.000 0.491 48 P HA -0.025 nan 4.420 nan 0.000 0.233 48 P C 0.398 177.785 177.300 0.146 0.000 1.167 48 P CA 0.609 63.787 63.100 0.129 0.000 0.770 48 P CB 0.440 32.215 31.700 0.125 0.000 0.837 49 S N 0.715 116.538 115.700 0.205 0.000 2.489 49 S HA 0.341 4.811 4.470 0.000 0.000 0.291 49 S C -1.617 173.018 174.600 0.059 0.000 1.151 49 S CA -1.915 56.394 58.200 0.182 0.000 1.082 49 S CB 0.702 64.119 63.200 0.361 0.000 1.019 49 S HN -0.072 nan 8.310 nan 0.000 0.492 50 P HA 0.010 nan 4.420 nan 0.000 0.231 50 P C 0.215 177.372 177.300 -0.238 0.000 1.168 50 P CA 0.742 63.686 63.100 -0.260 0.000 0.779 50 P CB -0.045 31.384 31.700 -0.451 0.000 0.844 51 Y N -1.930 118.459 120.300 0.149 0.000 2.523 51 Y HA 0.114 4.664 4.550 0.000 0.000 0.279 51 Y C 0.973 177.021 175.900 0.246 0.000 1.139 51 Y CA 0.073 58.270 58.100 0.162 0.000 1.296 51 Y CB -0.317 38.234 38.460 0.153 0.000 1.045 51 Y HN -0.086 nan 8.280 nan 0.000 0.538 52 Y N 0.517 120.942 120.300 0.207 0.000 2.592 52 Y HA 0.518 5.068 4.550 0.000 0.000 0.354 52 Y C -0.842 175.120 175.900 0.103 0.000 1.063 52 Y CA -2.041 56.161 58.100 0.171 0.000 1.205 52 Y CB 0.708 39.323 38.460 0.258 0.000 1.106 52 Y HN -0.206 nan 8.280 nan 0.000 0.649 53 S N 6.854 122.569 115.700 0.026 0.000 2.532 53 S HA 0.585 5.055 4.470 0.000 0.000 0.318 53 S C -2.743 171.712 174.600 -0.242 0.000 1.083 53 S CA -1.349 56.757 58.200 -0.157 0.000 1.131 53 S CB 0.124 63.282 63.200 -0.069 0.000 0.973 53 S HN 0.463 nan 8.310 nan 0.000 0.468 54 P HA 0.162 nan 4.420 nan 0.000 0.262 54 P C -0.269 176.854 177.300 -0.296 0.000 1.182 54 P CA 0.019 62.874 63.100 -0.408 0.000 0.761 54 P CB 0.727 32.067 31.700 -0.600 0.000 0.795 55 A N 3.334 125.925 122.820 -0.381 0.000 2.500 55 A HA 0.252 4.572 4.320 0.000 0.000 0.267 55 A C 0.081 177.510 177.584 -0.258 0.000 1.290 55 A CA -0.344 51.530 52.037 -0.272 0.000 0.928 55 A CB -0.669 18.193 19.000 -0.231 0.000 1.066 55 A HN 0.409 nan 8.150 nan 0.000 0.516 56 F N 1.887 121.800 119.950 -0.061 0.000 2.572 56 F HA 0.275 4.802 4.527 0.000 0.000 0.370 56 F C 1.541 177.323 175.800 -0.030 0.000 1.103 56 F CA 0.825 58.803 58.000 -0.036 0.000 1.286 56 F CB 0.543 39.524 39.000 -0.033 0.000 1.105 56 F HN 0.209 nan 8.300 nan 0.000 0.583 57 T N 0.136 114.785 114.554 0.159 0.000 2.944 57 T HA 0.316 4.666 4.350 0.000 0.000 0.284 57 T C -0.251 174.498 174.700 0.082 0.000 1.010 57 T CA -1.324 60.828 62.100 0.087 0.000 1.025 57 T CB 1.197 70.095 68.868 0.050 0.000 1.079 57 T HN 0.583 nan 8.240 nan 0.000 0.516 58 K N 0.165 120.595 120.400 0.051 0.000 2.530 58 K HA 0.243 4.563 4.320 0.000 0.000 0.280 58 K C 1.468 178.087 176.600 0.032 0.000 1.004 58 K CA 1.454 57.762 56.287 0.035 0.000 1.071 58 K CB -0.747 31.767 32.500 0.024 0.000 0.876 58 K HN 1.089 nan 8.250 nan 0.000 0.487 59 G N 2.781 111.594 108.800 0.022 0.000 2.258 59 G HA2 -0.270 3.690 3.960 0.000 0.000 0.233 59 G HA3 -0.270 3.690 3.960 0.000 0.000 0.233 59 G C -0.186 174.724 174.900 0.017 0.000 1.006 59 G CA 0.181 45.291 45.100 0.016 0.000 0.620 59 G HN 0.676 nan 8.290 nan 0.000 0.511 60 E N 1.226 121.446 120.200 0.034 0.000 2.390 60 E HA 0.417 4.767 4.350 0.000 0.000 0.261 60 E C 0.102 176.680 176.600 -0.036 0.000 1.076 60 E CA -0.112 56.309 56.400 0.035 0.000 0.905 60 E CB 0.501 30.276 29.700 0.126 0.000 0.984 60 E HN 0.079 nan 8.360 nan 0.000 0.427 61 K N 1.604 121.971 120.400 -0.054 0.000 2.130 61 K HA 0.391 4.711 4.320 0.000 0.000 0.268 61 K C -0.338 176.138 176.600 -0.205 0.000 0.983 61 K CA -0.497 55.732 56.287 -0.096 0.000 0.893 61 K CB 1.406 33.877 32.500 -0.049 0.000 1.066 61 K HN 0.396 nan 8.250 nan 0.000 0.450 62 V N -1.607 118.171 119.914 -0.226 0.000 3.130 62 V HA 0.560 4.681 4.120 0.000 0.000 0.310 62 V C -0.903 175.114 176.094 -0.128 0.000 1.158 62 V CA -1.102 61.015 62.300 -0.305 0.000 1.029 62 V CB 2.454 33.973 31.823 -0.507 0.000 1.057 62 V HN 0.490 nan 8.190 nan 0.000 0.436 63 D N 1.579 121.930 120.400 -0.082 0.000 2.185 63 D HA 0.762 5.403 4.640 0.000 0.000 0.247 63 D C -1.065 175.268 176.300 0.055 0.000 1.027 63 D CA -0.028 53.975 54.000 0.005 0.000 0.861 63 D CB 1.990 42.799 40.800 0.014 0.000 1.202 63 D HN 0.484 nan 8.370 nan 0.000 0.453 64 L N 2.407 123.696 121.223 0.110 0.000 2.333 64 L HA 0.398 4.738 4.340 0.000 0.000 0.280 64 L C -0.566 176.402 176.870 0.163 0.000 1.004 64 L CA -0.479 54.458 54.840 0.162 0.000 0.820 64 L CB 1.214 43.400 42.059 0.212 0.000 1.247 64 L HN 0.203 nan 8.230 nan 0.000 0.416 65 N N 1.195 120.006 118.700 0.186 0.000 2.690 65 N HA 0.504 5.244 4.740 0.000 0.000 0.255 65 N C -0.757 174.974 175.510 0.369 0.000 1.195 65 N CA -0.325 52.863 53.050 0.230 0.000 0.790 65 N CB 1.726 40.309 38.487 0.161 0.000 1.216 65 N HN 0.554 nan 8.380 nan 0.000 0.528 66 T N -0.431 114.296 114.554 0.288 0.000 2.831 66 T HA 0.506 4.856 4.350 0.000 0.000 0.287 66 T C -1.496 173.189 174.700 -0.026 0.000 1.070 66 T CA -0.585 61.667 62.100 0.254 0.000 1.010 66 T CB 0.960 69.932 68.868 0.173 0.000 1.264 66 T HN -0.058 nan 8.240 nan 0.000 0.532 67 K N 2.037 122.408 120.400 -0.048 0.000 2.259 67 K HA 0.408 4.728 4.320 0.000 0.000 0.252 67 K C -0.242 176.294 176.600 -0.106 0.000 0.936 67 K CA -0.776 55.346 56.287 -0.275 0.000 0.810 67 K CB 1.934 34.166 32.500 -0.446 0.000 1.143 67 K HN 0.746 nan 8.250 nan 0.000 0.427 68 R N -0.016 120.403 120.500 -0.135 0.000 2.441 68 R HA 0.203 4.543 4.340 0.000 0.000 0.284 68 R C 0.548 176.903 176.300 0.091 0.000 1.070 68 R CA -0.126 55.985 56.100 0.019 0.000 1.047 68 R CB 0.347 30.682 30.300 0.057 0.000 1.016 68 R HN 0.650 nan 8.270 nan 0.000 0.477 69 T N -0.733 113.921 114.554 0.167 0.000 3.044 69 T HA 0.106 4.456 4.350 0.000 0.000 0.250 69 T C 0.154 174.927 174.700 0.122 0.000 1.081 69 T CA 0.177 62.394 62.100 0.196 0.000 1.040 69 T CB -0.136 68.800 68.868 0.113 0.000 0.962 69 T HN 0.799 nan 8.240 nan 0.000 0.506 70 K N -0.467 120.000 120.400 0.112 0.000 2.658 70 K HA 0.445 4.765 4.320 0.000 0.000 0.293 70 K C -1.537 175.129 176.600 0.110 0.000 1.026 70 K CA -1.245 55.073 56.287 0.052 0.000 0.871 70 K CB 0.948 33.398 32.500 -0.082 0.000 1.524 70 K HN -0.127 nan 8.250 nan 0.000 0.400 71 K N 1.298 121.737 120.400 0.065 0.000 2.489 71 K HA 0.088 4.409 4.320 0.000 0.000 0.278 71 K C -0.429 176.255 176.600 0.139 0.000 1.000 71 K CA 0.249 56.586 56.287 0.084 0.000 1.012 71 K CB 0.537 33.063 32.500 0.042 0.000 0.903 71 K HN 0.548 nan 8.250 nan 0.000 0.485 72 S N 2.467 118.203 115.700 0.061 0.000 2.576 72 S HA 0.035 4.505 4.470 0.000 0.000 0.272 72 S C -0.285 174.166 174.600 -0.248 0.000 1.352 72 S CA -0.350 57.751 58.200 -0.164 0.000 1.021 72 S CB 0.805 63.707 63.200 -0.497 0.000 0.887 72 S HN 0.481 nan 8.310 nan 0.000 0.542 73 Q N 0.555 120.132 119.800 -0.371 0.000 2.375 73 Q HA 0.358 4.698 4.340 0.000 0.000 0.271 73 Q C -1.082 174.659 176.000 -0.432 0.000 1.074 73 Q CA -0.627 55.041 55.803 -0.225 0.000 0.808 73 Q CB 1.631 30.409 28.738 0.067 0.000 1.327 73 Q HN 0.668 nan 8.270 nan 0.000 0.441 74 H N 1.258 120.192 119.070 -0.227 0.000 2.489 74 H HA 0.233 4.789 4.556 0.000 0.000 0.322 74 H C 0.005 175.297 175.328 -0.060 0.000 1.091 74 H CA -0.166 55.812 56.048 -0.117 0.000 1.291 74 H CB 1.470 31.224 29.762 -0.014 0.000 1.436 74 H HN 0.684 nan 8.280 nan 0.000 0.480 75 T N -0.541 114.048 114.554 0.058 0.000 2.902 75 T HA 0.083 4.433 4.350 0.000 0.000 0.280 75 T C 1.499 176.230 174.700 0.051 0.000 0.992 75 T CA -0.449 61.674 62.100 0.039 0.000 1.015 75 T CB 1.126 70.000 68.868 0.010 0.000 1.044 75 T HN 0.556 nan 8.240 nan 0.000 0.520 76 S N 0.547 116.266 115.700 0.033 0.000 2.419 76 S HA -0.132 4.338 4.470 0.000 0.000 0.233 76 S C 1.408 176.024 174.600 0.026 0.000 1.016 76 S CA 1.009 59.225 58.200 0.026 0.000 0.974 76 S CB -0.656 62.554 63.200 0.016 0.000 0.786 76 S HN 0.842 nan 8.310 nan 0.000 0.492 77 E N 1.165 121.380 120.200 0.024 0.000 2.427 77 E HA 0.328 4.678 4.350 0.000 0.000 0.196 77 E C 1.389 178.008 176.600 0.031 0.000 1.028 77 E CA 0.511 56.923 56.400 0.021 0.000 0.864 77 E CB -0.414 29.294 29.700 0.014 0.000 0.813 77 E HN 0.637 nan 8.360 nan 0.000 0.514 78 G N 0.892 109.721 108.800 0.049 0.000 2.148 78 G HA2 -0.260 3.700 3.960 0.000 0.000 0.203 78 G HA3 -0.260 3.700 3.960 0.000 0.000 0.203 78 G C 0.437 175.380 174.900 0.073 0.000 0.993 78 G CA 0.176 45.320 45.100 0.073 0.000 0.661 78 G HN 0.387 nan 8.290 nan 0.000 0.518 79 T N -1.762 112.816 114.554 0.041 0.000 2.889 79 T HA 0.580 4.930 4.350 0.000 0.000 0.291 79 T C -0.295 174.401 174.700 -0.006 0.000 0.995 79 T CA -0.665 61.444 62.100 0.016 0.000 1.092 79 T CB 2.229 71.087 68.868 -0.016 0.000 0.954 79 T HN 0.679 nan 8.240 nan 0.000 0.506 80 Y N 2.912 123.096 120.300 -0.194 0.000 2.353 80 Y HA 0.594 5.144 4.550 0.000 0.000 0.340 80 Y C -0.591 175.072 175.900 -0.394 0.000 0.972 80 Y CA -1.309 56.581 58.100 -0.350 0.000 1.157 80 Y CB 0.623 38.845 38.460 -0.396 0.000 1.157 80 Y HN 0.651 nan 8.280 nan 0.000 0.495 81 I N 6.385 126.597 120.570 -0.597 0.000 2.378 81 I HA 0.271 4.441 4.170 0.000 0.000 0.291 81 I C -0.455 175.152 176.117 -0.850 0.000 0.992 81 I CA -0.728 60.203 61.300 -0.615 0.000 1.154 81 I CB 1.017 38.673 38.000 -0.573 0.000 1.315 81 I HN 0.548 nan 8.210 nan 0.000 0.448 82 H N 5.854 124.595 119.070 -0.548 0.000 2.472 82 H HA 0.415 4.971 4.556 0.000 0.000 0.335 82 H C -1.221 173.726 175.328 -0.635 0.000 1.136 82 H CA -0.350 55.449 56.048 -0.415 0.000 1.264 82 H CB 1.681 31.335 29.762 -0.179 0.000 1.486 82 H HN 0.330 nan 8.280 nan 0.000 0.517 83 F N 1.771 121.758 119.950 0.062 0.000 2.403 83 F HA 0.307 4.834 4.527 0.000 0.000 0.355 83 F C 0.360 176.168 175.800 0.013 0.000 1.119 83 F CA -0.542 57.464 58.000 0.009 0.000 1.007 83 F CB 1.357 40.346 39.000 -0.017 0.000 1.194 83 F HN 0.368 nan 8.300 nan 0.000 0.443 84 Q N 2.527 122.386 119.800 0.099 0.000 2.587 84 Q HA 0.706 5.046 4.340 0.000 0.000 0.293 84 Q C -1.425 174.547 176.000 -0.046 0.000 1.083 84 Q CA -1.211 54.616 55.803 0.040 0.000 0.792 84 Q CB 3.628 32.376 28.738 0.016 0.000 1.484 84 Q HN 0.679 nan 8.270 nan 0.000 0.446 85 I N 0.477 121.009 120.570 -0.065 0.000 2.512 85 I HA 0.469 4.639 4.170 0.000 0.000 0.287 85 I C -0.610 175.437 176.117 -0.118 0.000 1.069 85 I CA 0.113 61.294 61.300 -0.198 0.000 1.056 85 I CB 1.383 39.220 38.000 -0.272 0.000 1.229 85 I HN 0.782 nan 8.210 nan 0.000 0.429 86 S N 4.503 119.972 115.700 -0.386 0.000 3.443 86 S HA -0.147 4.323 4.470 0.000 0.000 0.635 86 S C 0.694 175.452 174.600 0.263 0.000 2.555 86 S CA 1.289 59.469 58.200 -0.034 0.000 2.778 86 S CB -1.292 62.194 63.200 0.478 0.000 0.331 86 S HN 2.576 nan 8.310 nan 0.000 1.765 87 G N -0.867 108.243 108.800 0.516 0.000 2.225 87 G HA2 -0.107 3.853 3.960 0.000 0.000 0.264 87 G HA3 -0.107 3.853 3.960 0.000 0.000 0.264 87 G C -0.133 175.000 174.900 0.388 0.000 1.060 87 G CA 0.248 45.590 45.100 0.404 0.000 0.833 87 G HN 1.483 nan 8.290 nan 0.000 0.498 88 V N 1.101 121.346 119.914 0.550 0.000 2.448 88 V HA 0.857 4.977 4.120 0.000 0.000 0.295 88 V C 0.625 176.932 176.094 0.355 0.000 1.025 88 V CA 0.270 62.802 62.300 0.386 0.000 0.859 88 V CB 1.670 33.741 31.823 0.414 0.000 0.988 88 V HN 0.861 nan 8.190 nan 0.000 0.431 89 T N 0.958 115.615 114.554 0.172 0.000 2.831 89 T HA 0.549 4.899 4.350 0.000 0.000 0.287 89 T C -0.306 174.421 174.700 0.045 0.000 1.070 89 T CA -1.014 61.192 62.100 0.177 0.000 1.010 89 T CB 1.656 70.585 68.868 0.102 0.000 1.264 89 T HN 0.637 nan 8.240 nan 0.000 0.532 90 N N -0.389 118.397 118.700 0.143 0.000 2.294 90 N HA 0.232 4.972 4.740 0.000 0.000 0.248 90 N C 0.967 176.485 175.510 0.014 0.000 1.300 90 N CA 0.021 53.117 53.050 0.076 0.000 0.925 90 N CB -0.227 38.375 38.487 0.191 0.000 1.188 90 N HN 0.871 nan 8.380 nan 0.000 0.512 91 T N -4.572 109.985 114.554 0.003 0.000 3.122 91 T HA 0.117 4.467 4.350 0.000 0.000 0.250 91 T C -0.045 174.663 174.700 0.013 0.000 1.067 91 T CA -0.350 61.750 62.100 -0.001 0.000 0.966 91 T CB -0.715 68.146 68.868 -0.012 0.000 1.002 91 T HN 0.541 nan 8.240 nan 0.000 0.542 92 E N 2.215 122.430 120.200 0.024 0.000 2.415 92 E HA 0.160 4.510 4.350 0.000 0.000 0.263 92 E C -0.094 176.515 176.600 0.015 0.000 0.995 92 E CA 0.037 56.450 56.400 0.022 0.000 0.915 92 E CB 0.514 30.230 29.700 0.028 0.000 0.951 92 E HN 0.211 nan 8.360 nan 0.000 0.449 93 K N 2.379 122.786 120.400 0.012 0.000 2.166 93 K HA 0.440 4.761 4.320 0.000 0.000 0.245 93 K C 0.023 176.629 176.600 0.010 0.000 0.967 93 K CA -0.755 55.538 56.287 0.010 0.000 0.863 93 K CB 1.303 33.806 32.500 0.005 0.000 1.107 93 K HN 0.368 nan 8.250 nan 0.000 0.436 94 L N 2.051 123.281 121.223 0.010 0.000 2.421 94 L HA 0.211 4.551 4.340 0.000 0.000 0.263 94 L C -1.131 175.744 176.870 0.007 0.000 1.122 94 L CA -1.672 53.175 54.840 0.010 0.000 0.804 94 L CB 0.307 42.375 42.059 0.014 0.000 1.150 94 L HN 0.395 nan 8.230 nan 0.000 0.457 95 P HA -0.075 nan 4.420 nan 0.000 0.215 95 P C -0.389 176.912 177.300 0.002 0.000 1.153 95 P CA 1.130 64.233 63.100 0.004 0.000 0.853 95 P CB 0.187 31.891 31.700 0.006 0.000 0.788 96 T N -4.059 110.497 114.554 0.003 0.000 2.933 96 T HA 0.472 4.822 4.350 0.000 0.000 0.305 96 T C -3.027 171.674 174.700 0.001 0.000 1.092 96 T CA -2.309 59.791 62.100 -0.000 0.000 1.008 96 T CB 1.418 70.287 68.868 0.000 0.000 1.102 96 T HN -0.320 nan 8.240 nan 0.000 0.469 97 P HA 0.294 nan 4.420 nan 0.000 0.266 97 P C -0.364 176.936 177.300 -0.000 0.000 1.195 97 P CA -0.384 62.709 63.100 -0.012 0.000 0.768 97 P CB 0.252 31.926 31.700 -0.044 0.000 0.838 98 I N -1.625 118.960 120.570 0.024 0.000 2.910 98 I HA 0.720 4.890 4.170 0.000 0.000 0.310 98 I C -0.318 175.831 176.117 0.053 0.000 1.043 98 I CA -1.325 60.000 61.300 0.042 0.000 1.053 98 I CB 2.359 40.393 38.000 0.058 0.000 1.242 98 I HN 0.060 nan 8.210 nan 0.000 0.452 99 E N 3.152 123.395 120.200 0.073 0.000 2.158 99 E HA 0.509 4.859 4.350 0.000 0.000 0.271 99 E C -1.502 175.217 176.600 0.199 0.000 0.911 99 E CA -0.537 55.929 56.400 0.110 0.000 0.767 99 E CB 1.465 31.230 29.700 0.109 0.000 1.120 99 E HN 0.643 nan 8.360 nan 0.000 0.405 100 L N 6.481 127.899 121.223 0.325 0.000 2.331 100 L HA 0.380 4.720 4.340 0.000 0.000 0.278 100 L C -1.909 175.210 176.870 0.415 0.000 1.106 100 L CA -2.125 52.927 54.840 0.353 0.000 0.824 100 L CB 0.952 43.248 42.059 0.395 0.000 1.142 100 L HN 0.501 nan 8.230 nan 0.000 0.443 101 P HA 0.113 nan 4.420 nan 0.000 0.268 101 P C -0.790 176.528 177.300 0.030 0.000 1.485 101 P CA -0.266 62.901 63.100 0.112 0.000 1.102 101 P CB 0.329 32.070 31.700 0.069 0.000 1.501 102 L N 4.125 125.294 121.223 -0.091 0.000 2.272 102 L HA 0.541 4.881 4.340 0.000 0.000 0.289 102 L C -0.281 176.418 176.870 -0.284 0.000 1.032 102 L CA -0.456 54.199 54.840 -0.308 0.000 0.810 102 L CB 1.000 42.553 42.059 -0.844 0.000 1.205 102 L HN -0.059 nan 8.230 nan 0.000 0.422 103 K N 3.613 123.887 120.400 -0.209 0.000 2.274 103 K HA 0.691 5.012 4.320 0.000 0.000 0.262 103 K C -1.348 175.117 176.600 -0.224 0.000 0.961 103 K CA -0.355 55.826 56.287 -0.176 0.000 0.833 103 K CB 2.002 34.443 32.500 -0.099 0.000 1.102 103 K HN 0.414 nan 8.250 nan 0.000 0.436 104 V N 3.533 123.292 119.914 -0.259 0.000 2.495 104 V HA 0.492 4.612 4.120 0.000 0.000 0.298 104 V C -0.472 175.474 176.094 -0.246 0.000 1.031 104 V CA -0.895 61.207 62.300 -0.330 0.000 0.871 104 V CB 1.768 33.253 31.823 -0.563 0.000 0.988 104 V HN 0.566 nan 8.190 nan 0.000 0.432 105 K N 2.979 123.237 120.400 -0.236 0.000 2.345 105 K HA 0.770 5.090 4.320 0.000 0.000 0.255 105 K C -1.540 174.939 176.600 -0.201 0.000 0.934 105 K CA -0.623 55.564 56.287 -0.168 0.000 0.801 105 K CB 2.497 34.926 32.500 -0.118 0.000 1.137 105 K HN 0.452 nan 8.250 nan 0.000 0.424 106 V N 4.519 124.335 119.914 -0.163 0.000 2.407 106 V HA 0.204 4.324 4.120 0.000 0.000 0.291 106 V C -0.243 175.760 176.094 -0.151 0.000 1.018 106 V CA -0.756 61.397 62.300 -0.246 0.000 0.842 106 V CB 1.137 32.836 31.823 -0.206 0.000 0.996 106 V HN 0.888 nan 8.190 nan 0.000 0.426 107 H N 3.616 122.664 119.070 -0.038 0.000 2.692 107 H HA -0.220 4.336 4.556 0.000 0.000 0.316 107 H C 1.544 176.861 175.328 -0.018 0.000 1.176 107 H CA 1.251 57.287 56.048 -0.020 0.000 1.142 107 H CB -1.246 28.509 29.762 -0.012 0.000 1.475 107 H HN 1.417 nan 8.280 nan 0.000 0.423 108 G N -0.630 108.200 108.800 0.050 0.000 2.212 108 G HA2 -0.357 3.603 3.960 0.000 0.000 0.266 108 G HA3 -0.357 3.603 3.960 0.000 0.000 0.266 108 G C 0.389 175.297 174.900 0.013 0.000 0.978 108 G CA 0.882 45.999 45.100 0.030 0.000 0.632 108 G HN 0.684 nan 8.290 nan 0.000 0.537 109 K N 0.975 121.382 120.400 0.012 0.000 2.164 109 K HA 0.374 4.694 4.320 0.000 0.000 0.258 109 K C -0.577 176.009 176.600 -0.024 0.000 0.951 109 K CA -0.831 55.457 56.287 0.002 0.000 0.844 109 K CB 0.707 33.219 32.500 0.020 0.000 1.099 109 K HN 0.060 nan 8.250 nan 0.000 0.435 110 D N 1.431 121.816 120.400 -0.025 0.000 2.533 110 D HA -0.071 4.569 4.640 0.000 0.000 0.236 110 D C -0.952 175.329 176.300 -0.031 0.000 1.137 110 D CA 0.999 54.976 54.000 -0.038 0.000 0.867 110 D CB 0.878 41.661 40.800 -0.029 0.000 1.170 110 D HN 0.328 nan 8.370 nan 0.000 0.474 111 S N 3.710 119.383 115.700 -0.045 0.000 2.774 111 S HA 0.354 4.824 4.470 0.000 0.000 0.297 111 S C -2.570 172.057 174.600 0.045 0.000 1.143 111 S CA -1.387 56.822 58.200 0.015 0.000 1.090 111 S CB 1.339 64.568 63.200 0.048 0.000 1.019 111 S HN 0.224 nan 8.310 nan 0.000 0.482 112 P HA 0.073 nan 4.420 nan 0.000 0.265 112 P C -0.352 176.974 177.300 0.044 0.000 1.193 112 P CA -0.159 62.945 63.100 0.006 0.000 0.765 112 P CB 0.433 32.117 31.700 -0.027 0.000 0.823 113 L N 2.276 123.495 121.223 -0.006 0.000 2.453 113 L HA 0.354 4.694 4.340 0.000 0.000 0.261 113 L C 0.902 177.723 176.870 -0.082 0.000 1.179 113 L CA -0.082 54.753 54.840 -0.008 0.000 0.813 113 L CB -0.023 41.997 42.059 -0.064 0.000 1.110 113 L HN 0.398 nan 8.230 nan 0.000 0.466 114 K N 1.229 121.561 120.400 -0.114 0.000 2.581 114 K HA 0.319 4.640 4.320 0.000 0.000 0.249 114 K C -1.347 175.099 176.600 -0.256 0.000 0.966 114 K CA -0.511 55.549 56.287 -0.379 0.000 0.811 114 K CB 0.609 32.776 32.500 -0.555 0.000 1.223 114 K HN 0.367 nan 8.250 nan 0.000 0.438 115 Y N 1.058 121.417 120.300 0.100 0.000 3.477 115 Y HA -0.271 4.279 4.550 0.000 0.000 0.216 115 Y C -0.948 175.067 175.900 0.191 0.000 1.296 115 Y CA 0.815 58.977 58.100 0.103 0.000 1.535 115 Y CB -1.904 36.599 38.460 0.071 0.000 1.482 115 Y HN 0.636 nan 8.280 nan 0.000 0.597 116 W N 5.728 127.070 121.300 0.069 0.000 2.387 116 W HA 0.373 5.033 4.660 0.000 0.000 0.310 116 W C -2.050 174.454 176.519 -0.024 0.000 1.181 116 W CA -1.716 55.656 57.345 0.045 0.000 1.333 116 W CB 1.188 30.670 29.460 0.037 0.000 1.286 116 W HN 0.058 nan 8.180 nan 0.000 0.455 117 P HA 0.188 nan 4.420 nan 0.000 0.274 117 P C -0.865 175.880 177.300 -0.925 0.000 1.246 117 P CA 0.097 62.839 63.100 -0.596 0.000 0.795 117 P CB 1.654 32.971 31.700 -0.638 0.000 1.006 118 K N 0.321 120.309 120.400 -0.688 0.000 2.090 118 K HA 0.541 4.861 4.320 0.000 0.000 0.249 118 K C -0.532 175.563 176.600 -0.841 0.000 0.995 118 K CA -0.355 55.592 56.287 -0.567 0.000 0.914 118 K CB 0.528 32.875 32.500 -0.254 0.000 1.057 118 K HN 0.357 nan 8.250 nan 0.000 0.462 119 F N 0.766 120.608 119.950 -0.179 0.000 2.556 119 F HA 0.138 4.665 4.527 0.000 0.000 0.314 119 F C 0.480 176.220 175.800 -0.101 0.000 1.106 119 F CA -0.841 57.066 58.000 -0.155 0.000 0.911 119 F CB 1.577 40.470 39.000 -0.178 0.000 1.190 119 F HN 0.583 nan 8.300 nan 0.000 0.448 120 D N 0.020 120.471 120.400 0.084 0.000 2.479 120 D HA 0.093 4.733 4.640 0.000 0.000 0.218 120 D C -0.183 176.140 176.300 0.037 0.000 1.177 120 D CA -0.077 53.945 54.000 0.037 0.000 0.830 120 D CB 0.115 40.915 40.800 -0.002 0.000 1.014 120 D HN 0.337 nan 8.370 nan 0.000 0.503 121 K N 0.547 120.979 120.400 0.054 0.000 2.130 121 K HA 0.203 4.523 4.320 0.000 0.000 0.268 121 K C 0.878 177.480 176.600 0.002 0.000 0.983 121 K CA -0.644 55.656 56.287 0.022 0.000 0.893 121 K CB 2.303 34.813 32.500 0.017 0.000 1.066 121 K HN -0.257 nan 8.250 nan 0.000 0.450 122 K N 2.297 122.698 120.400 0.001 0.000 2.057 122 K HA -0.181 4.140 4.320 0.000 0.000 0.207 122 K C 0.149 176.734 176.600 -0.025 0.000 1.049 122 K CA 1.597 57.881 56.287 -0.005 0.000 0.931 122 K CB 0.167 32.671 32.500 0.007 0.000 0.714 122 K HN 0.643 nan 8.250 nan 0.000 0.440 123 Q N -0.213 119.571 119.800 -0.026 0.000 2.394 123 Q HA 0.578 4.919 4.340 0.000 0.000 0.273 123 Q C -1.165 174.787 176.000 -0.081 0.000 1.089 123 Q CA -0.921 54.851 55.803 -0.051 0.000 0.812 123 Q CB 1.941 30.667 28.738 -0.019 0.000 1.353 123 Q HN 0.055 nan 8.270 nan 0.000 0.438 124 L N 1.301 122.438 121.223 -0.144 0.000 2.422 124 L HA 0.800 5.140 4.340 0.000 0.000 0.264 124 L C -0.532 176.213 176.870 -0.209 0.000 0.984 124 L CA -1.316 53.411 54.840 -0.188 0.000 0.819 124 L CB 2.284 44.149 42.059 -0.323 0.000 1.330 124 L HN 0.957 nan 8.230 nan 0.000 0.410 125 A N 2.116 124.833 122.820 -0.172 0.000 2.386 125 A HA 0.360 4.680 4.320 0.000 0.000 0.248 125 A C 1.092 178.515 177.584 -0.268 0.000 1.082 125 A CA -0.109 51.807 52.037 -0.201 0.000 0.789 125 A CB 0.232 19.216 19.000 -0.026 0.000 1.025 125 A HN 0.794 nan 8.150 nan 0.000 0.490 126 I N 1.395 121.813 120.570 -0.254 0.000 2.361 126 I HA -0.250 3.920 4.170 0.000 0.000 0.251 126 I C 2.614 178.506 176.117 -0.375 0.000 1.133 126 I CA 1.870 63.030 61.300 -0.234 0.000 1.413 126 I CB -0.275 37.694 38.000 -0.052 0.000 1.073 126 I HN 0.859 nan 8.210 nan 0.000 0.424 127 S N -0.284 115.153 115.700 -0.437 0.000 2.402 127 S HA -0.148 4.322 4.470 0.000 0.000 0.229 127 S C 1.931 176.217 174.600 -0.523 0.000 1.021 127 S CA 1.586 59.331 58.200 -0.759 0.000 0.974 127 S CB -0.781 62.243 63.200 -0.294 0.000 0.800 127 S HN 0.356 nan 8.310 nan 0.000 0.484 128 T N 2.943 117.173 114.554 -0.540 0.000 2.737 128 T HA 0.151 4.501 4.350 0.000 0.000 0.265 128 T C 1.722 175.797 174.700 -1.042 0.000 1.038 128 T CA 1.345 62.801 62.100 -1.073 0.000 1.144 128 T CB -0.507 68.009 68.868 -0.587 0.000 0.866 128 T HN 0.295 nan 8.240 nan 0.000 0.434 129 L N 0.876 121.695 121.223 -0.674 0.000 2.046 129 L HA -0.131 4.209 4.340 0.000 0.000 0.208 129 L C 2.528 179.050 176.870 -0.579 0.000 1.077 129 L CA 1.540 56.017 54.840 -0.605 0.000 0.747 129 L CB -0.533 41.176 42.059 -0.583 0.000 0.896 129 L HN 0.293 nan 8.230 nan 0.000 0.432 130 D N 0.273 120.366 120.400 -0.513 0.000 2.092 130 D HA -0.275 4.365 4.640 0.000 0.000 0.193 130 D C 2.041 178.376 176.300 0.058 0.000 0.994 130 D CA 1.793 55.675 54.000 -0.197 0.000 0.828 130 D CB -0.102 40.688 40.800 -0.016 0.000 0.963 130 D HN 0.350 nan 8.370 nan 0.000 0.450 131 F N 0.328 120.360 119.950 0.138 0.000 2.234 131 F HA 0.114 4.642 4.527 0.000 0.000 0.299 131 F C 1.934 177.873 175.800 0.230 0.000 1.087 131 F CA 0.683 58.876 58.000 0.320 0.000 1.340 131 F CB -0.816 38.360 39.000 0.293 0.000 1.031 131 F HN -0.108 nan 8.300 nan 0.000 0.500 132 E N 1.487 121.785 120.200 0.162 0.000 2.051 132 E HA -0.136 4.214 4.350 0.000 0.000 0.192 132 E C 2.440 179.292 176.600 0.420 0.000 0.991 132 E CA 1.565 58.142 56.400 0.294 0.000 0.799 132 E CB -0.553 29.199 29.700 0.087 0.000 0.748 132 E HN 0.550 nan 8.360 nan 0.000 0.449 133 I N 0.827 121.514 120.570 0.194 0.000 2.142 133 I HA -0.263 3.907 4.170 0.000 0.000 0.240 133 I C 2.610 178.766 176.117 0.065 0.000 1.078 133 I CA 1.145 62.478 61.300 0.055 0.000 1.343 133 I CB -0.218 37.590 38.000 -0.320 0.000 1.046 133 I HN -0.014 nan 8.210 nan 0.000 0.405 134 R N -0.500 120.047 120.500 0.079 0.000 2.092 134 R HA -0.198 4.142 4.340 0.000 0.000 0.231 134 R C 2.320 178.717 176.300 0.162 0.000 1.119 134 R CA 1.423 57.530 56.100 0.012 0.000 0.970 134 R CB -0.662 29.438 30.300 -0.333 0.000 0.864 134 R HN 0.431 nan 8.270 nan 0.000 0.440 135 H N 1.146 120.362 119.070 0.244 0.000 2.353 135 H HA -0.162 4.394 4.556 0.000 0.000 0.300 135 H C 2.238 177.695 175.328 0.215 0.000 1.090 135 H CA 2.060 58.265 56.048 0.260 0.000 1.327 135 H CB 0.072 30.008 29.762 0.291 0.000 1.383 135 H HN 0.090 nan 8.280 nan 0.000 0.508 136 Q N 0.371 120.328 119.800 0.262 0.000 2.124 136 Q HA -0.075 4.265 4.340 0.000 0.000 0.202 136 Q C 2.120 178.214 176.000 0.157 0.000 0.977 136 Q CA 1.807 57.739 55.803 0.216 0.000 0.850 136 Q CB -0.384 28.522 28.738 0.279 0.000 0.901 136 Q HN 0.631 nan 8.270 nan 0.000 0.429 137 L N 0.148 121.418 121.223 0.078 0.000 2.056 137 L HA -0.104 4.236 4.340 0.000 0.000 0.207 137 L C 2.591 179.456 176.870 -0.009 0.000 1.078 137 L CA 1.659 56.517 54.840 0.030 0.000 0.749 137 L CB -1.060 40.912 42.059 -0.144 0.000 0.901 137 L HN 0.462 nan 8.230 nan 0.000 0.433 138 T N -3.674 110.854 114.554 -0.042 0.000 2.857 138 T HA -0.125 4.225 4.350 0.000 0.000 0.266 138 T C 1.874 176.547 174.700 -0.045 0.000 1.048 138 T CA 0.578 62.659 62.100 -0.030 0.000 1.139 138 T CB -0.101 68.819 68.868 0.088 0.000 0.874 138 T HN 0.174 nan 8.240 nan 0.000 0.455 139 Q N 0.574 120.305 119.800 -0.116 0.000 2.096 139 Q HA 0.194 4.535 4.340 0.000 0.000 0.197 139 Q C 2.334 178.289 176.000 -0.074 0.000 0.964 139 Q CA 0.841 56.576 55.803 -0.114 0.000 0.838 139 Q CB -0.147 28.466 28.738 -0.208 0.000 0.906 139 Q HN 0.499 nan 8.270 nan 0.000 0.444 140 I N -0.588 119.919 120.570 -0.105 0.000 3.339 140 I HA -0.042 4.128 4.170 0.000 0.000 0.285 140 I C 1.256 177.088 176.117 -0.475 0.000 1.201 140 I CA 0.866 61.991 61.300 -0.291 0.000 1.434 140 I CB -0.578 37.176 38.000 -0.410 0.000 1.152 140 I HN 0.232 nan 8.210 nan 0.000 0.443 141 H N 0.626 119.645 119.070 -0.085 0.000 2.592 141 H HA 0.359 4.915 4.556 0.000 0.000 0.279 141 H C 1.354 176.622 175.328 -0.100 0.000 1.089 141 H CA 0.676 56.664 56.048 -0.101 0.000 1.150 141 H CB 0.706 30.386 29.762 -0.137 0.000 1.575 141 H HN 0.373 nan 8.280 nan 0.000 0.547 142 G N 1.798 110.591 108.800 -0.011 0.000 2.155 142 G HA2 -0.308 3.652 3.960 0.000 0.000 0.257 142 G HA3 -0.308 3.652 3.960 0.000 0.000 0.257 142 G C 0.224 175.101 174.900 -0.038 0.000 0.983 142 G CA 0.277 45.370 45.100 -0.011 0.000 0.676 142 G HN 0.348 nan 8.290 nan 0.000 0.528 143 L N -0.194 120.958 121.223 -0.119 0.000 2.499 143 L HA 0.454 4.794 4.340 0.000 0.000 0.273 143 L C 1.344 178.079 176.870 -0.225 0.000 1.195 143 L CA 0.714 55.368 54.840 -0.311 0.000 0.882 143 L CB -0.416 41.301 42.059 -0.571 0.000 1.133 143 L HN 0.646 nan 8.230 nan 0.000 0.483 144 Y N 2.156 122.496 120.300 0.067 0.000 4.929 144 Y HA -0.313 4.237 4.550 0.000 0.000 0.253 144 Y C 1.690 177.638 175.900 0.080 0.000 0.946 144 Y CA 1.258 59.410 58.100 0.087 0.000 1.905 144 Y CB -1.856 36.680 38.460 0.126 0.000 1.400 144 Y HN 0.668 nan 8.280 nan 0.000 0.531 145 R N 0.713 121.317 120.500 0.173 0.000 2.246 145 R HA 0.232 4.572 4.340 0.000 0.000 0.199 145 R C 0.616 176.979 176.300 0.104 0.000 0.984 145 R CA 1.000 57.176 56.100 0.127 0.000 1.015 145 R CB 0.328 30.680 30.300 0.086 0.000 0.930 145 R HN 0.400 nan 8.270 nan 0.000 0.475 146 S N -1.619 114.144 115.700 0.105 0.000 2.607 146 S HA 0.125 4.595 4.470 0.000 0.000 0.273 146 S C 0.608 175.269 174.600 0.102 0.000 1.148 146 S CA -0.651 57.603 58.200 0.091 0.000 0.833 146 S CB 1.678 64.923 63.200 0.075 0.000 1.130 146 S HN 0.057 nan 8.310 nan 0.000 0.470 147 S N 0.014 115.767 115.700 0.087 0.000 2.500 147 S HA -0.140 4.330 4.470 0.000 0.000 0.239 147 S C 1.022 175.681 174.600 0.097 0.000 0.989 147 S CA 1.217 59.470 58.200 0.087 0.000 0.951 147 S CB -0.800 62.440 63.200 0.066 0.000 0.759 147 S HN 0.876 nan 8.310 nan 0.000 0.523 148 D N 0.709 121.174 120.400 0.108 0.000 2.339 148 D HA 0.058 4.698 4.640 0.000 0.000 0.217 148 D C 0.059 176.489 176.300 0.217 0.000 1.050 148 D CA -0.023 54.069 54.000 0.154 0.000 0.856 148 D CB -0.053 40.828 40.800 0.135 0.000 0.922 148 D HN 0.373 nan 8.370 nan 0.000 0.518 149 K N 0.445 120.920 120.400 0.125 0.000 2.827 149 K HA 0.178 4.498 4.320 0.000 0.000 0.186 149 K C -0.093 176.546 176.600 0.065 0.000 1.093 149 K CA -0.115 56.195 56.287 0.039 0.000 0.993 149 K CB 1.254 33.739 32.500 -0.024 0.000 1.199 149 K HN 0.039 nan 8.250 nan 0.000 0.598 150 T N -3.054 111.565 114.554 0.108 0.000 3.144 150 T HA 0.307 4.657 4.350 0.000 0.000 0.290 150 T C 0.615 175.432 174.700 0.195 0.000 0.966 150 T CA -0.245 61.980 62.100 0.209 0.000 0.907 150 T CB 0.907 69.886 68.868 0.185 0.000 1.152 150 T HN 0.364 nan 8.240 nan 0.000 0.532 151 G N -1.303 107.557 108.800 0.100 0.000 2.645 151 G HA2 0.730 4.690 3.960 0.000 0.000 0.292 151 G HA3 0.730 4.690 3.960 0.000 0.000 0.292 151 G C -0.264 174.651 174.900 0.026 0.000 1.415 151 G CA -0.222 44.933 45.100 0.092 0.000 0.785 151 G HN 1.056 nan 8.290 nan 0.000 0.483 152 G N -1.525 107.306 108.800 0.051 0.000 2.236 152 G HA2 0.619 4.580 3.960 0.000 0.000 0.231 152 G HA3 0.619 4.580 3.960 0.000 0.000 0.231 152 G C -1.029 173.920 174.900 0.082 0.000 1.334 152 G CA 0.594 45.707 45.100 0.021 0.000 1.137 152 G HN 2.398 nan 8.290 nan 0.000 0.482 153 Y N -2.222 118.057 120.300 -0.035 0.000 2.741 153 Y HA 0.743 5.293 4.550 0.000 0.000 0.339 153 Y C -1.126 174.788 175.900 0.025 0.000 1.226 153 Y CA -1.829 56.226 58.100 -0.075 0.000 1.072 153 Y CB 0.536 38.931 38.460 -0.109 0.000 1.331 153 Y HN 1.373 nan 8.280 nan 0.000 0.453 154 W N 1.405 122.764 121.300 0.099 0.000 2.864 154 W HA 0.832 5.493 4.660 0.000 0.000 0.343 154 W C -1.875 174.800 176.519 0.260 0.000 1.109 154 W CA -1.220 56.149 57.345 0.039 0.000 1.192 154 W CB 2.232 31.684 29.460 -0.013 0.000 1.426 154 W HN 0.823 nan 8.180 nan 0.000 0.529 155 K N 2.896 123.713 120.400 0.696 0.000 2.553 155 K HA 0.478 4.798 4.320 0.000 0.000 0.250 155 K C -1.777 175.101 176.600 0.463 0.000 0.953 155 K CA -0.665 55.949 56.287 0.545 0.000 0.800 155 K CB 2.302 35.010 32.500 0.347 0.000 1.243 155 K HN 0.672 nan 8.250 nan 0.000 0.435 156 I N 2.910 123.777 120.570 0.495 0.000 2.354 156 I HA 0.235 4.405 4.170 0.000 0.000 0.292 156 I C -0.286 175.988 176.117 0.261 0.000 0.989 156 I CA -0.585 60.912 61.300 0.329 0.000 1.188 156 I CB 2.127 40.334 38.000 0.345 0.000 1.342 156 I HN 0.482 nan 8.210 nan 0.000 0.457 157 T N 6.904 121.558 114.554 0.167 0.000 2.779 157 T HA 0.494 4.844 4.350 0.000 0.000 0.280 157 T C 0.075 174.836 174.700 0.102 0.000 0.987 157 T CA -0.674 61.492 62.100 0.111 0.000 0.966 157 T CB 1.127 70.039 68.868 0.073 0.000 0.933 157 T HN 0.273 nan 8.240 nan 0.000 0.442 158 M N 2.547 122.202 119.600 0.093 0.000 2.267 158 M HA 0.356 4.836 4.480 0.000 0.000 0.303 158 M C 1.456 177.786 176.300 0.049 0.000 1.164 158 M CA -0.835 54.516 55.300 0.085 0.000 1.060 158 M CB 0.273 32.935 32.600 0.104 0.000 1.455 158 M HN 0.385 nan 8.290 nan 0.000 0.483 159 N N 1.679 120.405 118.700 0.043 0.000 2.205 159 N HA -0.174 4.567 4.740 0.000 0.000 0.186 159 N C 0.754 176.277 175.510 0.020 0.000 1.015 159 N CA 1.467 54.534 53.050 0.029 0.000 0.862 159 N CB -0.316 38.187 38.487 0.027 0.000 0.986 159 N HN 0.616 nan 8.380 nan 0.000 0.429 160 D N -1.428 118.983 120.400 0.018 0.000 2.349 160 D HA 0.109 4.749 4.640 0.000 0.000 0.224 160 D C 1.230 177.528 176.300 -0.003 0.000 1.029 160 D CA 0.719 54.723 54.000 0.007 0.000 0.879 160 D CB -0.331 40.472 40.800 0.006 0.000 0.906 160 D HN 0.237 nan 8.370 nan 0.000 0.528 161 G N 0.055 108.855 108.800 -0.000 0.000 2.195 161 G HA2 -0.282 3.679 3.960 0.000 0.000 0.246 161 G HA3 -0.282 3.679 3.960 0.000 0.000 0.246 161 G C 0.416 175.296 174.900 -0.034 0.000 0.984 161 G CA 0.320 45.413 45.100 -0.011 0.000 0.633 161 G HN 0.822 nan 8.290 nan 0.000 0.525 162 S N 0.348 116.018 115.700 -0.049 0.000 2.585 162 S HA 0.678 5.148 4.470 0.000 0.000 0.273 162 S C 0.293 174.808 174.600 -0.142 0.000 1.339 162 S CA 0.861 58.990 58.200 -0.118 0.000 1.028 162 S CB 1.806 64.918 63.200 -0.147 0.000 0.906 162 S HN 1.707 nan 8.310 nan 0.000 0.528 163 T N -0.907 113.505 114.554 -0.238 0.000 2.916 163 T HA 0.704 5.054 4.350 0.000 0.000 0.292 163 T C -1.552 172.931 174.700 -0.363 0.000 1.064 163 T CA -0.741 61.258 62.100 -0.168 0.000 1.011 163 T CB 0.828 69.659 68.868 -0.061 0.000 1.152 163 T HN 0.654 nan 8.240 nan 0.000 0.510 164 Y N 0.378 120.743 120.300 0.109 0.000 2.457 164 Y HA 0.602 5.152 4.550 0.000 0.000 0.343 164 Y C -0.110 175.861 175.900 0.118 0.000 0.994 164 Y CA -0.812 57.370 58.100 0.137 0.000 1.031 164 Y CB 2.434 41.060 38.460 0.277 0.000 1.246 164 Y HN 1.004 nan 8.280 nan 0.000 0.449 165 Q N 0.627 120.416 119.800 -0.018 0.000 2.462 165 Q HA 0.849 5.189 4.340 0.000 0.000 0.285 165 Q C -1.751 173.784 176.000 -0.775 0.000 1.035 165 Q CA -1.060 54.487 55.803 -0.426 0.000 0.799 165 Q CB 2.698 31.319 28.738 -0.194 0.000 1.452 165 Q HN 0.504 nan 8.270 nan 0.000 0.404 166 S N 0.451 115.450 115.700 -1.169 0.000 2.540 166 S HA 0.294 4.764 4.470 0.000 0.000 0.275 166 S C -1.812 172.518 174.600 -0.451 0.000 1.123 166 S CA -0.618 57.095 58.200 -0.812 0.000 0.907 166 S CB 1.710 64.373 63.200 -0.894 0.000 1.081 166 S HN 0.706 nan 8.310 nan 0.000 0.476 167 D N 3.363 123.645 120.400 -0.196 0.000 2.317 167 D HA 0.217 4.858 4.640 0.000 0.000 0.252 167 D C 1.238 177.555 176.300 0.028 0.000 1.174 167 D CA -0.232 53.739 54.000 -0.048 0.000 0.866 167 D CB 0.738 41.520 40.800 -0.030 0.000 1.127 167 D HN 0.583 nan 8.370 nan 0.000 0.467 168 L N 2.742 124.009 121.223 0.072 0.000 2.376 168 L HA -0.104 4.236 4.340 0.000 0.000 0.219 168 L C 2.067 179.097 176.870 0.267 0.000 1.133 168 L CA 0.741 55.678 54.840 0.162 0.000 0.816 168 L CB -0.359 41.748 42.059 0.081 0.000 0.933 168 L HN 0.400 nan 8.230 nan 0.000 0.449 169 S N -1.532 114.274 115.700 0.176 0.000 2.603 169 S HA 0.089 4.559 4.470 0.000 0.000 0.220 169 S C 0.599 175.267 174.600 0.114 0.000 0.967 169 S CA -0.118 58.181 58.200 0.166 0.000 0.920 169 S CB 0.026 63.293 63.200 0.113 0.000 0.773 169 S HN 0.320 nan 8.310 nan 0.000 0.529 170 K N 0.518 120.988 120.400 0.117 0.000 2.444 170 K HA 0.447 4.767 4.320 0.000 0.000 0.252 170 K C -0.986 175.711 176.600 0.162 0.000 0.993 170 K CA -0.918 55.423 56.287 0.089 0.000 0.847 170 K CB 1.743 34.270 32.500 0.045 0.000 1.340 170 K HN -0.025 nan 8.250 nan 0.000 0.446 171 K N 1.218 121.705 120.400 0.144 0.000 2.258 171 K HA 0.108 4.428 4.320 0.000 0.000 0.264 171 K C -0.464 176.288 176.600 0.254 0.000 1.007 171 K CA -0.331 56.103 56.287 0.245 0.000 0.941 171 K CB 0.348 32.887 32.500 0.065 0.000 0.966 171 K HN 0.435 nan 8.250 nan 0.000 0.480 172 F N 2.449 122.545 119.950 0.242 0.000 2.629 172 F HA -0.089 4.438 4.527 0.000 0.000 0.369 172 F C 0.474 176.266 175.800 -0.015 0.000 1.125 172 F CA 0.504 58.560 58.000 0.095 0.000 1.330 172 F CB 0.431 39.458 39.000 0.045 0.000 1.071 172 F HN 0.565 nan 8.300 nan 0.000 0.595 173 E N 5.498 125.194 120.200 -0.839 0.000 1.814 173 E HA 0.003 4.353 4.350 0.000 0.000 0.264 173 E C 0.077 176.419 176.600 -0.431 0.000 1.179 173 E CA -0.097 56.013 56.400 -0.483 0.000 0.972 173 E CB -0.056 29.418 29.700 -0.376 0.000 1.077 173 E HN 0.784 nan 8.360 nan 0.000 0.417 174 Y N 1.917 122.241 120.300 0.040 0.000 2.224 174 Y HA -0.242 4.308 4.550 0.000 0.000 0.289 174 Y C 2.106 178.129 175.900 0.206 0.000 1.146 174 Y CA 1.645 59.916 58.100 0.285 0.000 1.182 174 Y CB -0.154 38.481 38.460 0.293 0.000 0.983 174 Y HN 0.580 nan 8.280 nan 0.000 0.524 175 N N -0.736 118.122 118.700 0.262 0.000 2.573 175 N HA -0.104 4.636 4.740 0.000 0.000 0.187 175 N C 0.820 176.459 175.510 0.215 0.000 1.107 175 N CA 1.488 54.657 53.050 0.199 0.000 0.918 175 N CB -0.910 37.652 38.487 0.125 0.000 0.966 175 N HN 0.338 nan 8.380 nan 0.000 0.448 176 T N -4.448 110.229 114.554 0.205 0.000 3.145 176 T HA 0.153 4.503 4.350 0.000 0.000 0.281 176 T C 0.083 174.959 174.700 0.293 0.000 1.003 176 T CA -0.713 61.567 62.100 0.300 0.000 0.901 176 T CB -0.218 68.741 68.868 0.153 0.000 1.112 176 T HN 0.232 nan 8.240 nan 0.000 0.535 177 E N 2.309 122.705 120.200 0.328 0.000 2.465 177 E HA 0.072 4.422 4.350 0.000 0.000 0.260 177 E C -0.125 176.720 176.600 0.408 0.000 0.980 177 E CA -0.077 56.565 56.400 0.404 0.000 0.927 177 E CB 0.497 30.578 29.700 0.634 0.000 0.934 177 E HN 0.132 nan 8.360 nan 0.000 0.459 178 K N 4.134 124.698 120.400 0.275 0.000 2.098 178 K HA 0.365 4.685 4.320 0.000 0.000 0.244 178 K C -2.321 174.314 176.600 0.059 0.000 1.014 178 K CA -2.097 54.315 56.287 0.209 0.000 0.917 178 K CB 0.089 32.710 32.500 0.202 0.000 1.072 178 K HN 0.414 nan 8.250 nan 0.000 0.477 179 P HA 0.115 nan 4.420 nan 0.000 0.268 179 P C -2.330 174.809 177.300 -0.268 0.000 1.208 179 P CA -0.800 62.205 63.100 -0.158 0.000 0.777 179 P CB -0.266 31.440 31.700 0.010 0.000 0.875 180 P HA 0.061 nan 4.420 nan 0.000 0.269 180 P C -0.379 176.819 177.300 -0.169 0.000 1.217 180 P CA 0.407 63.343 63.100 -0.274 0.000 0.783 180 P CB 0.177 31.765 31.700 -0.186 0.000 0.898 181 I N -1.685 118.776 120.570 -0.182 0.000 2.910 181 I HA 0.538 4.708 4.170 0.000 0.000 0.310 181 I C -0.419 175.642 176.117 -0.092 0.000 1.043 181 I CA -1.188 60.039 61.300 -0.122 0.000 1.053 181 I CB 1.820 39.723 38.000 -0.163 0.000 1.242 181 I HN 0.006 nan 8.210 nan 0.000 0.452 182 N N 3.620 122.292 118.700 -0.046 0.000 2.411 182 N HA 0.259 4.999 4.740 0.000 0.000 0.259 182 N C 1.057 176.540 175.510 -0.046 0.000 1.103 182 N CA -0.270 52.760 53.050 -0.035 0.000 0.954 182 N CB 1.652 40.135 38.487 -0.007 0.000 1.085 182 N HN 0.808 nan 8.380 nan 0.000 0.485 183 I N -0.579 119.947 120.570 -0.072 0.000 2.614 183 I HA -0.129 4.041 4.170 0.000 0.000 0.258 183 I C 1.140 177.237 176.117 -0.033 0.000 1.189 183 I CA 1.119 62.368 61.300 -0.085 0.000 1.462 183 I CB -0.103 37.806 38.000 -0.152 0.000 1.092 183 I HN 0.221 nan 8.210 nan 0.000 0.442 184 D N 1.157 121.549 120.400 -0.013 0.000 2.363 184 D HA -0.159 4.481 4.640 0.000 0.000 0.226 184 D C 1.299 177.607 176.300 0.013 0.000 1.020 184 D CA 0.612 54.616 54.000 0.006 0.000 0.892 184 D CB -0.334 40.472 40.800 0.010 0.000 0.900 184 D HN 0.615 nan 8.370 nan 0.000 0.531 185 E N -0.171 120.037 120.200 0.013 0.000 2.481 185 E HA 0.227 4.577 4.350 0.000 0.000 0.198 185 E C 0.299 176.921 176.600 0.037 0.000 1.027 185 E CA -0.290 56.125 56.400 0.026 0.000 0.900 185 E CB 0.753 30.471 29.700 0.030 0.000 0.993 185 E HN 0.329 nan 8.360 nan 0.000 0.482 186 I N 1.794 122.382 120.570 0.031 0.000 2.416 186 I HA 0.008 4.178 4.170 0.000 0.000 0.288 186 I C 1.392 177.537 176.117 0.047 0.000 1.051 186 I CA 0.189 61.515 61.300 0.044 0.000 1.375 186 I CB 1.094 39.108 38.000 0.023 0.000 1.407 186 I HN -0.035 nan 8.210 nan 0.000 0.516 187 K N 3.874 124.307 120.400 0.055 0.000 2.078 187 K HA 0.060 4.380 4.320 0.000 0.000 0.203 187 K C 0.367 176.997 176.600 0.050 0.000 1.043 187 K CA 1.011 57.326 56.287 0.047 0.000 0.960 187 K CB 0.414 32.940 32.500 0.043 0.000 0.761 187 K HN 0.827 nan 8.250 nan 0.000 0.448 188 T N -1.568 113.021 114.554 0.059 0.000 2.868 188 T HA 0.558 4.908 4.350 0.000 0.000 0.306 188 T C -0.575 174.166 174.700 0.068 0.000 1.224 188 T CA -0.949 61.184 62.100 0.055 0.000 1.012 188 T CB 1.733 70.629 68.868 0.047 0.000 1.221 188 T HN 0.021 nan 8.240 nan 0.000 0.499 189 I N 1.872 122.469 120.570 0.046 0.000 2.499 189 I HA 0.450 4.621 4.170 0.000 0.000 0.288 189 I C -0.473 175.647 176.117 0.005 0.000 1.048 189 I CA -0.776 60.548 61.300 0.039 0.000 1.062 189 I CB 1.924 39.917 38.000 -0.010 0.000 1.238 189 I HN 0.833 nan 8.210 nan 0.000 0.426 190 E N 5.958 126.195 120.200 0.062 0.000 2.293 190 E HA 0.850 5.200 4.350 0.000 0.000 0.270 190 E C -1.573 175.021 176.600 -0.009 0.000 0.879 190 E CA -1.130 55.276 56.400 0.010 0.000 0.756 190 E CB 3.017 32.751 29.700 0.056 0.000 1.208 190 E HN 0.552 nan 8.360 nan 0.000 0.428 191 A N 2.927 125.651 122.820 -0.160 0.000 2.398 191 A HA 0.513 4.833 4.320 0.000 0.000 0.301 191 A C -0.985 176.367 177.584 -0.387 0.000 1.041 191 A CA -0.743 51.138 52.037 -0.261 0.000 0.711 191 A CB 1.441 20.316 19.000 -0.208 0.000 1.240 191 A HN 0.660 nan 8.150 nan 0.000 0.420 192 E N 1.847 121.691 120.200 -0.593 0.000 2.234 192 E HA 0.492 4.842 4.350 0.000 0.000 0.266 192 E C -1.254 175.119 176.600 -0.379 0.000 0.877 192 E CA -0.435 55.689 56.400 -0.461 0.000 0.758 192 E CB 2.265 31.702 29.700 -0.437 0.000 1.170 192 E HN 0.631 nan 8.360 nan 0.000 0.415 193 I N 3.023 123.414 120.570 -0.297 0.000 2.359 193 I HA 0.259 4.429 4.170 0.000 0.000 0.294 193 I C 0.156 176.137 176.117 -0.225 0.000 0.987 193 I CA -0.722 60.419 61.300 -0.264 0.000 1.225 193 I CB 0.936 38.750 38.000 -0.311 0.000 1.366 193 I HN 0.366 nan 8.210 nan 0.000 0.466 194 N N 0.000 118.638 118.700 -0.103 0.000 1.763 194 N HA 0.000 4.740 4.740 0.000 0.000 0.220 194 N CA 0.000 53.066 53.050 0.027 0.000 0.885 194 N CB 0.000 38.526 38.487 0.065 0.000 1.341 194 N HN 0.000 nan 8.380 nan 0.000 0.667