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 1fe8_1_J DATA FIRST_RESID 1 DATA SEQUENCE DVKLVQSGPG LVAPSQSLSI TcTVSGFSLT TYGVSWVRQP PGKGLEWLGV DATA SEQUENCE IWGDGNTTYH SALISRLSIS KDNSRSQVFL KLNSLHTDDT ATYYcAGNYY DATA SEQUENCE GMDYWGQGTS VTVSSAETTA PSVYKLEPVX XXXXXSSVTL GcLVKGYFPE DATA SEQUENCE PVTLTWNSGS LSSGVHTFPA VLQSDLYTLS SSVTVTSSTW PSQSITcNVA DATA SEQUENCE HPASSTKVDK KIEPRG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.220 176.300 -0.134 0.000 2.045 1 D CA 0.000 53.947 54.000 -0.087 0.000 0.868 1 D CB 0.000 40.749 40.800 -0.086 0.000 0.688 2 V N 1.105 120.884 119.914 -0.224 0.000 2.607 2 V HA 0.551 4.672 4.120 0.001 0.000 0.289 2 V C -0.166 175.834 176.094 -0.156 0.000 1.053 2 V CA 0.201 62.335 62.300 -0.277 0.000 0.996 2 V CB 1.246 32.596 31.823 -0.788 0.000 0.995 2 V HN 0.351 nan 8.190 nan 0.000 0.476 3 K N 3.767 124.118 120.400 -0.082 0.000 2.561 3 K HA 0.645 4.966 4.320 0.001 0.000 0.254 3 K C -2.266 174.326 176.600 -0.013 0.000 0.942 3 K CA -0.657 55.615 56.287 -0.025 0.000 0.818 3 K CB 1.625 34.099 32.500 -0.043 0.000 1.306 3 K HN 0.449 nan 8.250 nan 0.000 0.435 4 L N 2.936 124.186 121.223 0.045 0.000 2.370 4 L HA 0.662 5.002 4.340 0.001 0.000 0.266 4 L C -1.172 175.718 176.870 0.034 0.000 1.002 4 L CA -0.861 53.995 54.840 0.027 0.000 0.818 4 L CB 2.290 44.389 42.059 0.068 0.000 1.325 4 L HN 0.356 nan 8.230 nan 0.000 0.418 5 V N 1.276 121.196 119.914 0.010 0.000 2.668 5 V HA 0.479 4.599 4.120 0.001 0.000 0.304 5 V C -0.765 175.361 176.094 0.054 0.000 1.071 5 V CA -0.814 61.506 62.300 0.034 0.000 0.894 5 V CB 1.853 33.687 31.823 0.018 0.000 1.008 5 V HN 0.682 nan 8.190 nan 0.000 0.425 6 Q N 1.630 121.483 119.800 0.087 0.000 2.230 6 Q HA 0.690 5.031 4.340 0.001 0.000 0.248 6 Q C -0.125 175.942 176.000 0.113 0.000 0.915 6 Q CA 0.002 55.901 55.803 0.160 0.000 0.900 6 Q CB 1.784 30.645 28.738 0.205 0.000 1.229 6 Q HN 0.787 nan 8.270 nan 0.000 0.439 7 S N 0.791 116.568 115.700 0.127 0.000 2.774 7 S HA 0.797 5.267 4.470 0.001 0.000 0.297 7 S C -0.738 173.878 174.600 0.027 0.000 1.143 7 S CA -0.362 57.876 58.200 0.063 0.000 1.090 7 S CB 0.166 63.405 63.200 0.065 0.000 1.019 7 S HN 0.706 nan 8.310 nan 0.000 0.482 8 G N 3.320 112.112 108.800 -0.012 0.000 2.714 8 G HA2 0.669 4.629 3.960 0.001 0.000 0.292 8 G HA3 0.669 4.629 3.960 0.001 0.000 0.292 8 G C -1.819 173.039 174.900 -0.069 0.000 1.308 8 G CA -1.227 43.833 45.100 -0.067 0.000 0.964 8 G HN 0.518 nan 8.290 nan 0.000 0.484 9 P HA 0.128 nan 4.420 nan 0.000 0.240 9 P C 1.430 178.687 177.300 -0.072 0.000 1.190 9 P CA 1.242 64.297 63.100 -0.076 0.000 0.781 9 P CB 0.586 32.236 31.700 -0.083 0.000 0.931 10 G N 1.003 109.755 108.800 -0.079 0.000 4.610 10 G HA2 -0.320 3.640 3.960 0.001 0.000 0.323 10 G HA3 -0.320 3.640 3.960 0.001 0.000 0.323 10 G C -0.260 174.603 174.900 -0.062 0.000 1.377 10 G CA 0.256 45.312 45.100 -0.073 0.000 1.023 10 G HN 0.540 nan 8.290 nan 0.000 0.755 11 L N 1.640 122.831 121.223 -0.054 0.000 2.305 11 L HA 0.725 5.066 4.340 0.001 0.000 0.281 11 L C -0.006 176.865 176.870 0.002 0.000 1.085 11 L CA -0.511 54.321 54.840 -0.013 0.000 0.813 11 L CB 1.628 43.693 42.059 0.010 0.000 1.157 11 L HN 0.695 nan 8.230 nan 0.000 0.436 12 V N 4.313 124.239 119.914 0.020 0.000 2.888 12 V HA 0.762 4.882 4.120 0.001 0.000 0.309 12 V C -0.122 175.985 176.094 0.022 0.000 1.114 12 V CA -0.646 61.652 62.300 -0.003 0.000 0.940 12 V CB 1.587 33.380 31.823 -0.050 0.000 1.021 12 V HN 0.996 nan 8.190 nan 0.000 0.426 13 A N 5.115 127.939 122.820 0.007 0.000 2.327 13 A HA 0.832 5.152 4.320 0.001 0.000 0.283 13 A C -2.492 175.081 177.584 -0.019 0.000 1.127 13 A CA -1.470 50.573 52.037 0.009 0.000 0.810 13 A CB 0.255 19.258 19.000 0.004 0.000 1.066 13 A HN 0.643 nan 8.150 nan 0.000 0.492 14 P HA 0.062 nan 4.420 nan 0.000 0.271 14 P C 0.838 178.091 177.300 -0.078 0.000 1.233 14 P CA 0.984 64.058 63.100 -0.044 0.000 0.795 14 P CB 0.343 32.039 31.700 -0.006 0.000 0.936 15 S N -3.198 112.415 115.700 -0.146 0.000 2.616 15 S HA -0.272 4.198 4.470 0.001 0.000 0.254 15 S C 0.791 175.317 174.600 -0.123 0.000 1.299 15 S CA 1.434 59.547 58.200 -0.145 0.000 1.553 15 S CB -1.548 61.611 63.200 -0.068 0.000 1.999 15 S HN 0.606 nan 8.310 nan 0.000 0.677 16 Q N 0.244 119.981 119.800 -0.105 0.000 2.492 16 Q HA 0.489 4.830 4.340 0.001 0.000 0.184 16 Q C 0.289 176.221 176.000 -0.114 0.000 1.126 16 Q CA 0.137 55.885 55.803 -0.092 0.000 1.196 16 Q CB 0.414 29.108 28.738 -0.073 0.000 1.240 16 Q HN 0.299 nan 8.270 nan 0.000 0.651 17 S N 0.056 115.691 115.700 -0.107 0.000 2.502 17 S HA 0.432 4.902 4.470 0.001 0.000 0.304 17 S C -1.438 173.078 174.600 -0.140 0.000 1.097 17 S CA -0.705 57.420 58.200 -0.124 0.000 1.045 17 S CB 0.728 63.861 63.200 -0.113 0.000 1.019 17 S HN 0.363 nan 8.310 nan 0.000 0.481 18 L N 4.862 125.981 121.223 -0.173 0.000 2.275 18 L HA 0.740 5.080 4.340 0.001 0.000 0.288 18 L C -0.300 176.423 176.870 -0.246 0.000 1.046 18 L CA 0.410 55.117 54.840 -0.221 0.000 0.805 18 L CB 1.462 43.347 42.059 -0.290 0.000 1.193 18 L HN 0.578 nan 8.230 nan 0.000 0.426 19 S N 5.928 121.493 115.700 -0.227 0.000 2.561 19 S HA 0.770 5.240 4.470 0.001 0.000 0.303 19 S C -0.805 173.668 174.600 -0.213 0.000 1.110 19 S CA -0.613 57.460 58.200 -0.212 0.000 1.034 19 S CB 0.506 63.617 63.200 -0.148 0.000 1.010 19 S HN 0.560 nan 8.310 nan 0.000 0.482 20 I N 3.083 123.494 120.570 -0.266 0.000 2.608 20 I HA 0.414 4.585 4.170 0.001 0.000 0.295 20 I C -0.372 175.726 176.117 -0.031 0.000 1.049 20 I CA -0.686 60.491 61.300 -0.204 0.000 1.063 20 I CB 2.696 40.471 38.000 -0.376 0.000 1.248 20 I HN 0.420 nan 8.210 nan 0.000 0.424 21 T N 3.700 118.342 114.554 0.146 0.000 2.792 21 T HA 0.263 4.614 4.350 0.001 0.000 0.280 21 T C -1.026 173.840 174.700 0.277 0.000 0.990 21 T CA -0.329 61.931 62.100 0.267 0.000 0.960 21 T CB 1.313 70.353 68.868 0.287 0.000 0.939 21 T HN 0.649 nan 8.240 nan 0.000 0.439 22 c N 5.318 124.080 118.600 0.271 0.000 2.281 22 c HA 0.752 5.322 4.570 0.001 0.000 0.323 22 c C 0.625 174.688 174.090 -0.045 0.000 1.270 22 c CA -0.495 55.904 56.329 0.117 0.000 1.559 22 c CB -1.107 41.389 42.510 -0.023 0.000 2.239 22 c HN 0.999 nan 8.230 nan 0.000 0.488 23 T N 3.844 118.368 114.554 -0.049 0.000 2.767 23 T HA 0.637 4.987 4.350 0.001 0.000 0.284 23 T C -0.357 174.254 174.700 -0.149 0.000 0.973 23 T CA -0.528 61.512 62.100 -0.101 0.000 0.996 23 T CB 1.114 69.946 68.868 -0.060 0.000 0.927 23 T HN 0.547 nan 8.240 nan 0.000 0.456 24 V N 2.944 122.712 119.914 -0.244 0.000 2.716 24 V HA 0.768 4.888 4.120 0.001 0.000 0.304 24 V C 0.315 176.154 176.094 -0.425 0.000 1.053 24 V CA -0.599 61.457 62.300 -0.407 0.000 0.984 24 V CB 1.835 33.234 31.823 -0.708 0.000 1.021 24 V HN 1.111 nan 8.190 nan 0.000 0.467 25 S N 1.716 117.138 115.700 -0.464 0.000 2.668 25 S HA 0.634 5.104 4.470 0.001 0.000 0.277 25 S C 0.282 174.677 174.600 -0.342 0.000 1.170 25 S CA 0.486 58.484 58.200 -0.337 0.000 0.994 25 S CB 1.099 64.188 63.200 -0.186 0.000 1.051 25 S HN 1.852 nan 8.310 nan 0.000 0.484 26 G N 2.909 111.529 108.800 -0.300 0.000 2.184 26 G HA2 -0.078 3.882 3.960 0.001 0.000 0.206 26 G HA3 -0.078 3.882 3.960 0.001 0.000 0.206 26 G C -0.209 174.631 174.900 -0.100 0.000 0.995 26 G CA 0.333 45.327 45.100 -0.177 0.000 0.651 26 G HN 1.794 nan 8.290 nan 0.000 0.511 27 F N -0.732 119.061 119.950 -0.261 0.000 2.713 27 F HA 0.830 5.357 4.527 0.001 0.000 0.311 27 F C -0.387 175.318 175.800 -0.159 0.000 1.141 27 F CA -1.018 56.810 58.000 -0.286 0.000 0.939 27 F CB 1.045 39.643 39.000 -0.671 0.000 1.325 27 F HN 0.326 nan 8.300 nan 0.000 0.453 28 S N 1.313 117.123 115.700 0.183 0.000 2.537 28 S HA 0.460 4.931 4.470 0.001 0.000 0.275 28 S C 0.522 175.285 174.600 0.272 0.000 1.272 28 S CA -0.729 57.553 58.200 0.138 0.000 1.050 28 S CB 0.726 64.006 63.200 0.133 0.000 0.961 28 S HN 0.787 nan 8.310 nan 0.000 0.496 29 L N 4.058 125.367 121.223 0.142 0.000 2.552 29 L HA 0.024 4.364 4.340 0.001 0.000 0.227 29 L C 1.983 178.965 176.870 0.187 0.000 1.146 29 L CA 0.562 55.513 54.840 0.184 0.000 0.858 29 L CB -0.467 41.635 42.059 0.070 0.000 0.969 29 L HN 0.686 nan 8.230 nan 0.000 0.451 30 T N -1.582 113.069 114.554 0.162 0.000 3.043 30 T HA -0.053 4.297 4.350 0.001 0.000 0.263 30 T C 1.759 176.562 174.700 0.172 0.000 1.094 30 T CA 1.251 63.435 62.100 0.141 0.000 1.127 30 T CB 0.168 69.097 68.868 0.102 0.000 0.905 30 T HN 0.306 nan 8.240 nan 0.000 0.490 31 T N -0.034 114.660 114.554 0.233 0.000 3.252 31 T HA 0.199 4.549 4.350 0.001 0.000 0.233 31 T C 0.161 175.043 174.700 0.303 0.000 0.975 31 T CA 0.019 62.268 62.100 0.248 0.000 1.318 31 T CB -0.309 68.727 68.868 0.279 0.000 1.014 31 T HN 0.129 nan 8.240 nan 0.000 0.418 32 Y N 2.166 122.592 120.300 0.210 0.000 2.511 32 Y HA 0.455 5.005 4.550 0.001 0.000 0.332 32 Y C 1.234 177.270 175.900 0.227 0.000 1.177 32 Y CA -0.443 57.767 58.100 0.182 0.000 1.422 32 Y CB 0.029 38.473 38.460 -0.027 0.000 1.271 32 Y HN 0.264 nan 8.280 nan 0.000 0.550 33 G N 1.565 110.592 108.800 0.379 0.000 2.547 33 G HA2 0.518 4.479 3.960 0.001 0.000 0.291 33 G HA3 0.518 4.479 3.960 0.001 0.000 0.291 33 G C -1.343 173.605 174.900 0.080 0.000 1.211 33 G CA -0.571 44.693 45.100 0.273 0.000 0.950 33 G HN 0.472 nan 8.290 nan 0.000 0.504 34 V N -0.106 119.744 119.914 -0.107 0.000 2.686 34 V HA 0.569 4.690 4.120 0.001 0.000 0.306 34 V C -0.209 175.707 176.094 -0.298 0.000 1.065 34 V CA -0.636 61.565 62.300 -0.166 0.000 0.894 34 V CB 1.878 33.624 31.823 -0.129 0.000 1.004 34 V HN 0.802 nan 8.190 nan 0.000 0.424 35 S N 2.483 117.974 115.700 -0.347 0.000 2.648 35 S HA 0.720 5.191 4.470 0.001 0.000 0.305 35 S C -1.556 172.753 174.600 -0.484 0.000 1.094 35 S CA -0.578 57.440 58.200 -0.303 0.000 0.983 35 S CB 1.700 64.847 63.200 -0.089 0.000 1.101 35 S HN 0.629 nan 8.310 nan 0.000 0.514 36 W N 1.480 122.640 121.300 -0.233 0.000 2.656 36 W HA 0.617 5.277 4.660 0.000 0.000 0.327 36 W C -0.800 175.601 176.519 -0.198 0.000 1.041 36 W CA -0.681 56.573 57.345 -0.151 0.000 1.229 36 W CB 1.510 30.918 29.460 -0.087 0.000 1.397 36 W HN 0.517 nan 8.180 nan 0.000 0.479 37 V N 1.131 121.129 119.914 0.140 0.000 2.735 37 V HA 0.674 4.794 4.120 0.001 0.000 0.310 37 V C -0.561 175.608 176.094 0.126 0.000 1.061 37 V CA -1.497 60.864 62.300 0.102 0.000 0.913 37 V CB 1.697 33.575 31.823 0.090 0.000 1.005 37 V HN 0.648 nan 8.190 nan 0.000 0.428 38 R N 2.758 123.243 120.500 -0.025 0.000 2.532 38 R HA 0.651 4.992 4.340 0.001 0.000 0.295 38 R C -0.934 175.355 176.300 -0.020 0.000 0.968 38 R CA -0.588 55.362 56.100 -0.249 0.000 0.916 38 R CB 1.930 31.953 30.300 -0.462 0.000 1.124 38 R HN 0.909 nan 8.270 nan 0.000 0.463 39 Q N 4.900 124.706 119.800 0.010 0.000 2.700 39 Q HA 0.385 4.726 4.340 0.001 0.000 0.249 39 Q C -2.554 173.484 176.000 0.064 0.000 1.033 39 Q CA -2.200 53.678 55.803 0.124 0.000 0.804 39 Q CB 1.539 30.472 28.738 0.326 0.000 1.164 39 Q HN 0.412 nan 8.270 nan 0.000 0.500 40 P HA 0.151 nan 4.420 nan 0.000 0.270 40 P C -2.548 174.793 177.300 0.069 0.000 1.223 40 P CA -1.172 61.957 63.100 0.048 0.000 0.785 40 P CB 0.210 31.932 31.700 0.036 0.000 0.923 41 P HA 0.035 nan 4.420 nan 0.000 0.261 41 P C 0.836 178.177 177.300 0.068 0.000 1.203 41 P CA 1.329 64.477 63.100 0.081 0.000 0.767 41 P CB -0.315 31.439 31.700 0.090 0.000 0.785 42 G N 2.019 110.859 108.800 0.066 0.000 2.203 42 G HA2 -0.250 3.710 3.960 0.001 0.000 0.263 42 G HA3 -0.250 3.710 3.960 0.001 0.000 0.263 42 G C 0.190 175.120 174.900 0.050 0.000 1.012 42 G CA 0.116 45.249 45.100 0.056 0.000 0.749 42 G HN 0.472 nan 8.290 nan 0.000 0.512 43 K N -0.404 120.028 120.400 0.053 0.000 2.400 43 K HA 0.659 4.979 4.320 0.001 0.000 0.246 43 K C 0.810 177.442 176.600 0.053 0.000 0.995 43 K CA -0.086 56.230 56.287 0.048 0.000 0.840 43 K CB 1.681 34.208 32.500 0.045 0.000 1.293 43 K HN 0.288 nan 8.250 nan 0.000 0.445 44 G N 0.666 109.497 108.800 0.051 0.000 2.599 44 G HA2 0.298 4.259 3.960 0.001 0.000 0.264 44 G HA3 0.298 4.259 3.960 0.001 0.000 0.264 44 G C 0.009 174.953 174.900 0.073 0.000 1.200 44 G CA -0.625 44.510 45.100 0.058 0.000 0.896 44 G HN 0.409 nan 8.290 nan 0.000 0.536 45 L N 0.359 121.636 121.223 0.090 0.000 2.485 45 L HA 0.147 4.487 4.340 0.001 0.000 0.275 45 L C 0.406 177.354 176.870 0.129 0.000 1.207 45 L CA 0.615 55.529 54.840 0.124 0.000 0.855 45 L CB 0.338 42.494 42.059 0.162 0.000 1.114 45 L HN 0.529 nan 8.230 nan 0.000 0.485 46 E N 2.432 122.705 120.200 0.122 0.000 2.218 46 E HA 0.111 4.461 4.350 0.001 0.000 0.263 46 E C -1.445 175.267 176.600 0.186 0.000 0.879 46 E CA -0.690 55.788 56.400 0.129 0.000 0.762 46 E CB 1.701 31.421 29.700 0.033 0.000 1.166 46 E HN 0.432 nan 8.360 nan 0.000 0.415 47 W N 5.589 126.952 121.300 0.105 0.000 2.356 47 W HA 0.169 4.829 4.660 0.000 0.000 0.311 47 W C -0.233 176.388 176.519 0.170 0.000 1.328 47 W CA -0.097 57.323 57.345 0.124 0.000 1.251 47 W CB 0.408 29.946 29.460 0.129 0.000 1.280 47 W HN 0.643 nan 8.180 nan 0.000 0.524 48 L N 5.226 126.159 121.223 -0.484 0.000 2.187 48 L HA 0.489 4.830 4.340 0.001 0.000 0.197 48 L C 1.392 177.759 176.870 -0.837 0.000 1.090 48 L CA 0.744 55.339 54.840 -0.409 0.000 0.781 48 L CB -0.950 41.023 42.059 -0.142 0.000 0.956 48 L HN 0.579 nan 8.230 nan 0.000 0.463 49 G N -1.291 106.831 108.800 -1.131 0.000 2.548 49 G HA2 0.480 4.440 3.960 0.001 0.000 0.301 49 G HA3 0.480 4.440 3.960 0.001 0.000 0.301 49 G C -2.208 172.348 174.900 -0.573 0.000 1.349 49 G CA -0.179 44.337 45.100 -0.973 0.000 0.792 49 G HN -0.147 nan 8.290 nan 0.000 0.481 50 V N -0.538 119.209 119.914 -0.280 0.000 3.012 50 V HA 0.770 4.891 4.120 0.001 0.000 0.307 50 V C -1.733 174.103 176.094 -0.431 0.000 1.166 50 V CA -0.829 61.283 62.300 -0.313 0.000 0.974 50 V CB 1.955 33.533 31.823 -0.408 0.000 1.040 50 V HN 1.142 nan 8.190 nan 0.000 0.428 51 I N 6.009 126.340 120.570 -0.399 0.000 2.420 51 I HA 0.590 4.760 4.170 0.001 0.000 0.282 51 I C -0.565 175.401 176.117 -0.251 0.000 1.019 51 I CA -0.521 60.633 61.300 -0.245 0.000 1.130 51 I CB 1.067 39.048 38.000 -0.030 0.000 1.262 51 I HN 0.734 nan 8.210 nan 0.000 0.454 52 W N 4.822 126.154 121.300 0.054 0.000 1.992 52 W HA 0.427 5.088 4.660 0.001 0.000 0.360 52 W C 1.678 178.234 176.519 0.061 0.000 1.369 52 W CA -0.279 57.095 57.345 0.049 0.000 1.403 52 W CB 0.519 29.994 29.460 0.024 0.000 1.215 52 W HN 0.654 nan 8.180 nan 0.000 0.643 53 G N -0.277 108.749 108.800 0.377 0.000 2.679 53 G HA2 -0.219 3.741 3.960 0.001 0.000 0.212 53 G HA3 -0.219 3.741 3.960 0.001 0.000 0.212 53 G C 0.876 175.886 174.900 0.184 0.000 1.137 53 G CA 0.799 46.041 45.100 0.237 0.000 0.787 53 G HN 0.525 nan 8.290 nan 0.000 0.534 54 D N -0.433 120.094 120.400 0.213 0.000 2.347 54 D HA 0.167 4.808 4.640 0.001 0.000 0.213 54 D C 2.143 178.529 176.300 0.144 0.000 0.985 54 D CA 1.221 55.309 54.000 0.148 0.000 0.879 54 D CB -0.137 40.742 40.800 0.132 0.000 0.919 54 D HN 0.264 nan 8.370 nan 0.000 0.526 55 G N 0.342 109.243 108.800 0.169 0.000 2.217 55 G HA2 -0.317 3.643 3.960 0.001 0.000 0.246 55 G HA3 -0.317 3.643 3.960 0.001 0.000 0.246 55 G C 0.424 175.405 174.900 0.134 0.000 0.990 55 G CA 0.197 45.376 45.100 0.131 0.000 0.627 55 G HN 0.512 nan 8.290 nan 0.000 0.522 56 N N 1.378 120.188 118.700 0.183 0.000 2.453 56 N HA 0.428 5.169 4.740 0.001 0.000 0.253 56 N C 0.365 175.966 175.510 0.151 0.000 1.252 56 N CA 1.432 54.594 53.050 0.188 0.000 0.917 56 N CB 0.605 39.238 38.487 0.244 0.000 1.117 56 N HN 0.613 nan 8.380 nan 0.000 0.442 57 T N -1.182 113.398 114.554 0.045 0.000 2.883 57 T HA 0.590 4.940 4.350 0.001 0.000 0.296 57 T C -0.883 173.678 174.700 -0.231 0.000 1.117 57 T CA -0.732 61.267 62.100 -0.170 0.000 1.006 57 T CB 1.750 70.436 68.868 -0.304 0.000 1.191 57 T HN 0.367 nan 8.240 nan 0.000 0.508 58 T N 1.407 115.710 114.554 -0.418 0.000 3.105 58 T HA 0.556 4.906 4.350 0.001 0.000 0.321 58 T C -1.749 172.740 174.700 -0.352 0.000 1.135 58 T CA -0.568 61.397 62.100 -0.225 0.000 1.053 58 T CB 0.820 69.788 68.868 0.167 0.000 1.133 58 T HN 0.654 nan 8.240 nan 0.000 0.463 59 Y N 0.578 120.973 120.300 0.158 0.000 2.562 59 Y HA 0.490 5.040 4.550 0.001 0.000 0.343 59 Y C 0.643 176.668 175.900 0.209 0.000 1.025 59 Y CA -1.358 56.780 58.100 0.064 0.000 1.082 59 Y CB 1.004 39.483 38.460 0.032 0.000 1.264 59 Y HN 0.573 nan 8.280 nan 0.000 0.478 60 H N 1.066 120.298 119.070 0.269 0.000 2.886 60 H HA 0.035 4.591 4.556 0.001 0.000 0.329 60 H C 0.850 176.312 175.328 0.223 0.000 1.044 60 H CA 0.778 57.018 56.048 0.320 0.000 1.456 60 H CB 1.371 31.284 29.762 0.252 0.000 1.464 60 H HN 0.875 nan 8.280 nan 0.000 0.573 61 S N 3.770 119.609 115.700 0.232 0.000 2.406 61 S HA -0.292 4.178 4.470 0.001 0.000 0.242 61 S C 1.563 176.327 174.600 0.274 0.000 1.079 61 S CA 1.893 60.230 58.200 0.228 0.000 1.133 61 S CB -0.277 63.008 63.200 0.142 0.000 1.005 61 S HN 0.767 nan 8.310 nan 0.000 0.443 62 A N -0.169 122.887 122.820 0.394 0.000 2.728 62 A HA 0.569 4.890 4.320 0.001 0.000 0.258 62 A C 0.937 178.595 177.584 0.124 0.000 1.454 62 A CA 0.047 52.201 52.037 0.194 0.000 1.146 62 A CB -0.503 18.573 19.000 0.126 0.000 0.985 62 A HN 0.505 nan 8.150 nan 0.000 0.603 63 L N -2.329 118.976 121.223 0.136 0.000 3.927 63 L HA 0.157 4.498 4.340 0.001 0.000 0.388 63 L C 1.563 178.431 176.870 -0.003 0.000 1.022 63 L CA 0.016 54.889 54.840 0.055 0.000 1.497 63 L CB -0.276 41.815 42.059 0.053 0.000 2.031 63 L HN 0.355 nan 8.230 nan 0.000 0.625 64 I N 1.322 121.937 120.570 0.075 0.000 2.300 64 I HA -0.344 3.826 4.170 0.001 0.000 0.252 64 I C 2.581 178.677 176.117 -0.035 0.000 1.119 64 I CA 2.145 63.476 61.300 0.052 0.000 1.384 64 I CB -0.250 37.847 38.000 0.162 0.000 1.062 64 I HN 0.404 nan 8.210 nan 0.000 0.426 65 S N 1.436 117.131 115.700 -0.008 0.000 2.406 65 S HA -0.130 4.341 4.470 0.001 0.000 0.228 65 S C 1.821 176.388 174.600 -0.054 0.000 1.020 65 S CA 0.748 58.938 58.200 -0.016 0.000 0.965 65 S CB -0.213 62.995 63.200 0.013 0.000 0.798 65 S HN 0.621 nan 8.310 nan 0.000 0.488 66 R N -0.627 119.824 120.500 -0.081 0.000 2.469 66 R HA 0.508 4.848 4.340 0.001 0.000 0.250 66 R C -0.173 176.020 176.300 -0.178 0.000 0.909 66 R CA -0.475 55.564 56.100 -0.102 0.000 1.050 66 R CB -0.171 30.096 30.300 -0.056 0.000 1.256 66 R HN 0.345 nan 8.270 nan 0.000 0.550 67 L N 1.937 122.996 121.223 -0.274 0.000 2.322 67 L HA 0.530 4.870 4.340 0.001 0.000 0.279 67 L C -0.778 175.641 176.870 -0.753 0.000 1.036 67 L CA -0.291 54.297 54.840 -0.420 0.000 0.807 67 L CB 1.977 43.813 42.059 -0.371 0.000 1.226 67 L HN 0.294 nan 8.230 nan 0.000 0.433 68 S N 4.611 119.986 115.700 -0.542 0.000 2.546 68 S HA 0.774 5.244 4.470 0.001 0.000 0.272 68 S C -0.938 173.633 174.600 -0.048 0.000 1.140 68 S CA -0.753 57.212 58.200 -0.391 0.000 0.920 68 S CB 0.960 64.053 63.200 -0.177 0.000 1.083 68 S HN 0.509 nan 8.310 nan 0.000 0.476 69 I N 2.714 123.456 120.570 0.287 0.000 2.498 69 I HA 0.657 4.828 4.170 0.001 0.000 0.290 69 I C -0.060 176.200 176.117 0.239 0.000 1.032 69 I CA -0.451 61.008 61.300 0.266 0.000 1.073 69 I CB 2.343 40.551 38.000 0.347 0.000 1.251 69 I HN 0.969 nan 8.210 nan 0.000 0.426 70 S N 5.287 121.126 115.700 0.232 0.000 2.720 70 S HA 0.887 5.357 4.470 0.001 0.000 0.287 70 S C -1.032 173.709 174.600 0.234 0.000 1.168 70 S CA -0.795 57.546 58.200 0.235 0.000 0.832 70 S CB 2.822 66.174 63.200 0.253 0.000 1.166 70 S HN 0.751 nan 8.310 nan 0.000 0.493 71 K N -0.635 119.890 120.400 0.208 0.000 2.615 71 K HA 0.609 4.930 4.320 0.001 0.000 0.291 71 K C -2.376 174.299 176.600 0.126 0.000 1.017 71 K CA -0.779 55.527 56.287 0.031 0.000 0.882 71 K CB 1.295 33.782 32.500 -0.022 0.000 1.522 71 K HN 0.461 nan 8.250 nan 0.000 0.412 72 D N 0.575 120.995 120.400 0.034 0.000 2.375 72 D HA 0.259 4.899 4.640 0.001 0.000 0.259 72 D C -0.198 176.115 176.300 0.022 0.000 1.235 72 D CA -0.404 53.658 54.000 0.103 0.000 0.924 72 D CB 0.776 41.706 40.800 0.217 0.000 1.143 72 D HN 0.599 nan 8.370 nan 0.000 0.529 73 N N 0.963 119.680 118.700 0.028 0.000 2.021 73 N HA -0.239 4.501 4.740 0.001 0.000 0.198 73 N C 1.822 177.330 175.510 -0.003 0.000 1.041 73 N CA 2.025 55.082 53.050 0.012 0.000 0.862 73 N CB -0.336 38.173 38.487 0.037 0.000 1.048 73 N HN 0.542 nan 8.380 nan 0.000 0.427 74 S N 0.694 116.403 115.700 0.014 0.000 2.387 74 S HA -0.080 4.390 4.470 0.001 0.000 0.230 74 S C 1.769 176.366 174.600 -0.004 0.000 1.035 74 S CA 0.849 59.053 58.200 0.007 0.000 1.014 74 S CB -0.151 63.060 63.200 0.020 0.000 0.836 74 S HN 0.197 nan 8.310 nan 0.000 0.466 75 R N 0.974 121.478 120.500 0.007 0.000 2.275 75 R HA 0.216 4.556 4.340 0.001 0.000 0.199 75 R C 0.485 176.755 176.300 -0.049 0.000 0.989 75 R CA 0.669 56.772 56.100 0.004 0.000 1.016 75 R CB -0.816 29.523 30.300 0.065 0.000 0.918 75 R HN 0.537 nan 8.270 nan 0.000 0.473 76 S N 1.091 116.743 115.700 -0.080 0.000 3.641 76 S HA -0.194 4.276 4.470 0.001 0.000 0.346 76 S C -0.297 174.193 174.600 -0.183 0.000 1.074 76 S CA 0.880 58.992 58.200 -0.146 0.000 1.026 76 S CB -1.023 62.071 63.200 -0.177 0.000 0.908 76 S HN 0.468 nan 8.310 nan 0.000 0.479 77 Q N -0.513 119.160 119.800 -0.212 0.000 2.372 77 Q HA 0.710 5.050 4.340 0.001 0.000 0.273 77 Q C -0.663 174.973 176.000 -0.607 0.000 1.078 77 Q CA -0.840 54.746 55.803 -0.361 0.000 0.806 77 Q CB 2.389 30.925 28.738 -0.338 0.000 1.332 77 Q HN 0.198 nan 8.270 nan 0.000 0.435 78 V N 2.141 121.736 119.914 -0.533 0.000 2.581 78 V HA 0.563 4.683 4.120 0.001 0.000 0.303 78 V C -0.988 174.847 176.094 -0.431 0.000 1.041 78 V CA -0.667 61.401 62.300 -0.386 0.000 0.907 78 V CB 1.153 32.964 31.823 -0.020 0.000 0.994 78 V HN 0.590 nan 8.190 nan 0.000 0.442 79 F N 4.153 124.226 119.950 0.205 0.000 2.467 79 F HA 0.556 5.083 4.527 0.001 0.000 0.336 79 F C -0.182 175.589 175.800 -0.049 0.000 1.123 79 F CA -0.731 57.319 58.000 0.083 0.000 0.964 79 F CB 1.664 40.675 39.000 0.020 0.000 1.136 79 F HN 0.217 nan 8.300 nan 0.000 0.447 80 L N 4.516 125.643 121.223 -0.161 0.000 2.309 80 L HA 0.600 4.940 4.340 0.001 0.000 0.282 80 L C -1.259 175.408 176.870 -0.339 0.000 1.036 80 L CA -0.469 54.035 54.840 -0.561 0.000 0.806 80 L CB 1.530 42.704 42.059 -1.475 0.000 1.220 80 L HN 0.735 nan 8.230 nan 0.000 0.429 81 K N 5.929 126.159 120.400 -0.284 0.000 2.637 81 K HA 0.420 4.740 4.320 0.001 0.000 0.248 81 K C -1.600 174.863 176.600 -0.228 0.000 0.971 81 K CA -0.609 55.544 56.287 -0.224 0.000 0.858 81 K CB 2.420 34.828 32.500 -0.152 0.000 1.170 81 K HN 0.400 nan 8.250 nan 0.000 0.443 82 L N 3.495 124.585 121.223 -0.222 0.000 2.343 82 L HA 0.434 4.774 4.340 0.001 0.000 0.278 82 L C -0.990 175.786 176.870 -0.156 0.000 0.996 82 L CA -0.325 54.406 54.840 -0.181 0.000 0.831 82 L CB 0.984 42.949 42.059 -0.156 0.000 1.232 82 L HN 0.474 nan 8.230 nan 0.000 0.413 83 N N 2.087 120.706 118.700 -0.136 0.000 2.476 83 N HA 0.380 5.120 4.740 0.001 0.000 0.275 83 N C -0.104 175.327 175.510 -0.131 0.000 1.190 83 N CA -0.240 52.736 53.050 -0.124 0.000 0.977 83 N CB 1.351 39.777 38.487 -0.103 0.000 1.200 83 N HN 0.566 nan 8.380 nan 0.000 0.515 84 S N -0.470 115.135 115.700 -0.159 0.000 3.697 84 S HA -0.156 4.314 4.470 0.001 0.000 0.388 84 S C 0.281 174.586 174.600 -0.491 0.000 0.941 84 S CA 0.046 58.090 58.200 -0.261 0.000 1.247 84 S CB -1.719 61.398 63.200 -0.138 0.000 0.904 84 S HN 0.381 nan 8.310 nan 0.000 0.518 85 L N 0.923 121.933 121.223 -0.354 0.000 2.499 85 L HA 0.147 4.487 4.340 0.001 0.000 0.281 85 L C 1.235 177.812 176.870 -0.489 0.000 1.234 85 L CA 0.632 55.296 54.840 -0.293 0.000 0.839 85 L CB 0.067 42.036 42.059 -0.150 0.000 1.104 85 L HN 0.495 nan 8.230 nan 0.000 0.500 86 H N -1.092 117.986 119.070 0.013 0.000 2.885 86 H HA 0.049 4.606 4.556 0.001 0.000 0.237 86 H C 0.829 176.174 175.328 0.027 0.000 1.229 86 H CA 0.653 56.711 56.048 0.016 0.000 0.947 86 H CB 0.535 30.304 29.762 0.012 0.000 2.223 86 H HN 0.920 nan 8.280 nan 0.000 0.628 87 T N -2.897 111.723 114.554 0.110 0.000 11.028 87 T HA -0.383 3.967 4.350 0.001 0.000 0.411 87 T C 1.195 175.961 174.700 0.109 0.000 1.501 87 T CA 2.188 64.349 62.100 0.102 0.000 2.469 87 T CB -1.504 67.418 68.868 0.090 0.000 2.866 87 T HN 0.375 nan 8.240 nan 0.000 1.020 88 D N 1.964 122.438 120.400 0.122 0.000 2.392 88 D HA 0.098 4.738 4.640 0.001 0.000 0.228 88 D C 1.405 177.768 176.300 0.106 0.000 1.003 88 D CA 1.102 55.162 54.000 0.100 0.000 0.917 88 D CB -0.147 40.708 40.800 0.091 0.000 0.890 88 D HN 0.682 nan 8.370 nan 0.000 0.532 89 D N -0.515 119.960 120.400 0.126 0.000 2.369 89 D HA -0.019 4.622 4.640 0.001 0.000 0.211 89 D C 0.586 177.019 176.300 0.221 0.000 1.077 89 D CA 0.260 54.359 54.000 0.165 0.000 0.842 89 D CB 0.079 40.964 40.800 0.142 0.000 0.947 89 D HN 0.196 nan 8.370 nan 0.000 0.509 90 T N -0.335 114.317 114.554 0.164 0.000 2.888 90 T HA 0.514 4.864 4.350 0.001 0.000 0.301 90 T C 0.119 174.929 174.700 0.183 0.000 1.001 90 T CA -0.327 61.878 62.100 0.176 0.000 1.147 90 T CB 1.461 70.414 68.868 0.141 0.000 0.931 90 T HN 0.147 nan 8.240 nan 0.000 0.541 91 A N 2.725 125.683 122.820 0.229 0.000 2.441 91 A HA 0.536 4.857 4.320 0.001 0.000 0.295 91 A C -0.224 177.475 177.584 0.191 0.000 0.992 91 A CA -1.089 51.035 52.037 0.145 0.000 0.603 91 A CB 0.039 19.049 19.000 0.016 0.000 1.385 91 A HN 0.862 nan 8.150 nan 0.000 0.470 92 T N 1.753 116.361 114.554 0.090 0.000 2.729 92 T HA 0.537 4.887 4.350 0.001 0.000 0.296 92 T C -0.980 173.701 174.700 -0.033 0.000 0.928 92 T CA 0.652 62.769 62.100 0.027 0.000 1.045 92 T CB -0.373 68.465 68.868 -0.050 0.000 0.902 92 T HN 0.331 nan 8.240 nan 0.000 0.500 93 Y N 2.626 122.873 120.300 -0.087 0.000 2.308 93 Y HA 0.483 5.034 4.550 0.001 0.000 0.329 93 Y C -0.180 175.730 175.900 0.017 0.000 1.111 93 Y CA -0.919 57.227 58.100 0.076 0.000 1.179 93 Y CB 0.754 39.288 38.460 0.124 0.000 1.201 93 Y HN 0.560 nan 8.280 nan 0.000 0.483 94 Y N 1.129 121.636 120.300 0.345 0.000 2.499 94 Y HA 0.597 5.147 4.550 0.001 0.000 0.347 94 Y C -0.201 175.643 175.900 -0.094 0.000 0.987 94 Y CA -1.461 56.750 58.100 0.185 0.000 1.044 94 Y CB 1.555 40.138 38.460 0.205 0.000 1.245 94 Y HN 0.706 nan 8.280 nan 0.000 0.461 95 c N 0.477 118.920 118.600 -0.262 0.000 2.614 95 c HA 1.044 5.614 4.570 0.001 0.000 0.320 95 c C -0.367 173.424 174.090 -0.497 0.000 1.200 95 c CA -0.896 54.928 56.329 -0.843 0.000 1.700 95 c CB 0.658 42.295 42.510 -1.456 0.000 2.275 95 c HN 1.094 nan 8.230 nan 0.000 0.492 96 A N 1.424 123.923 122.820 -0.534 0.000 2.517 96 A HA 0.828 5.149 4.320 0.001 0.000 0.297 96 A C -0.116 177.323 177.584 -0.241 0.000 1.050 96 A CA 0.299 52.081 52.037 -0.426 0.000 0.694 96 A CB 0.709 19.178 19.000 -0.886 0.000 1.277 96 A HN 2.137 nan 8.150 nan 0.000 0.400 97 G N 0.686 109.443 108.800 -0.072 0.000 2.491 97 G HA2 0.460 4.421 3.960 0.001 0.000 0.242 97 G HA3 0.460 4.421 3.960 0.001 0.000 0.242 97 G C -0.378 174.550 174.900 0.047 0.000 1.266 97 G CA -0.340 44.747 45.100 -0.021 0.000 0.844 97 G HN 0.803 nan 8.290 nan 0.000 0.571 98 N N 0.213 119.000 118.700 0.145 0.000 2.354 98 N HA 0.471 5.211 4.740 0.001 0.000 0.287 98 N C -0.734 174.801 175.510 0.042 0.000 1.016 98 N CA -0.727 52.392 53.050 0.116 0.000 0.871 98 N CB 2.360 40.939 38.487 0.153 0.000 1.299 98 N HN 0.590 nan 8.380 nan 0.000 0.482 99 Y N 0.843 120.981 120.300 -0.271 0.000 3.147 99 Y HA 0.264 4.814 4.550 0.001 0.000 0.219 99 Y C 0.258 175.888 175.900 -0.450 0.000 1.021 99 Y CA 0.409 58.157 58.100 -0.586 0.000 1.440 99 Y CB 0.359 38.220 38.460 -0.998 0.000 1.472 99 Y HN 0.605 nan 8.280 nan 0.000 0.408 100 Y N -0.223 120.058 120.300 -0.032 0.000 2.462 100 Y HA 0.500 5.050 4.550 0.001 0.000 0.253 100 Y C 1.249 177.127 175.900 -0.036 0.000 1.095 100 Y CA 0.395 58.453 58.100 -0.071 0.000 1.283 100 Y CB 1.517 39.969 38.460 -0.012 0.000 1.138 100 Y HN 0.252 nan 8.280 nan 0.000 0.522 101 G N -0.645 108.232 108.800 0.128 0.000 2.600 101 G HA2 0.093 4.053 3.960 0.001 0.000 0.072 101 G HA3 0.093 4.053 3.960 0.001 0.000 0.072 101 G C -0.868 174.069 174.900 0.061 0.000 1.051 101 G CA -0.696 44.460 45.100 0.093 0.000 1.230 101 G HN -0.186 nan 8.290 nan 0.000 0.547 102 M N 2.657 122.298 119.600 0.069 0.000 3.266 102 M HA 0.294 4.774 4.480 0.001 0.000 0.260 102 M C 0.138 176.476 176.300 0.064 0.000 1.319 102 M CA -0.136 55.137 55.300 -0.045 0.000 1.412 102 M CB 0.070 32.629 32.600 -0.069 0.000 1.113 102 M HN 0.405 nan 8.290 nan 0.000 0.588 103 D N 1.038 121.418 120.400 -0.034 0.000 2.123 103 D HA -0.135 4.506 4.640 0.001 0.000 0.196 103 D C -0.424 175.557 176.300 -0.531 0.000 0.992 103 D CA 1.925 55.776 54.000 -0.249 0.000 0.833 103 D CB 0.010 40.662 40.800 -0.247 0.000 0.954 103 D HN 0.367 nan 8.370 nan 0.000 0.455 104 Y N -1.713 118.660 120.300 0.122 0.000 2.421 104 Y HA 0.401 4.951 4.550 0.001 0.000 0.339 104 Y C -0.909 175.077 175.900 0.144 0.000 0.996 104 Y CA -1.319 56.884 58.100 0.172 0.000 1.046 104 Y CB 1.072 39.563 38.460 0.051 0.000 1.226 104 Y HN -0.199 nan 8.280 nan 0.000 0.445 105 W N 1.422 122.818 121.300 0.161 0.000 2.570 105 W HA 0.719 5.379 4.660 0.001 0.000 0.337 105 W C 0.491 177.094 176.519 0.140 0.000 1.067 105 W CA -1.101 56.309 57.345 0.108 0.000 1.229 105 W CB 1.483 30.967 29.460 0.039 0.000 1.355 105 W HN 0.693 nan 8.180 nan 0.000 0.555 106 G N 0.543 109.552 108.800 0.349 0.000 2.528 106 G HA2 0.268 4.228 3.960 0.001 0.000 0.289 106 G HA3 0.268 4.228 3.960 0.001 0.000 0.289 106 G C 0.569 175.691 174.900 0.369 0.000 1.192 106 G CA -0.517 44.739 45.100 0.260 0.000 0.921 106 G HN 0.638 nan 8.290 nan 0.000 0.512 107 Q N -0.382 119.563 119.800 0.242 0.000 2.224 107 Q HA 0.263 4.603 4.340 0.001 0.000 0.203 107 Q C 1.093 177.215 176.000 0.203 0.000 0.970 107 Q CA 0.669 56.611 55.803 0.231 0.000 0.865 107 Q CB -0.225 28.587 28.738 0.124 0.000 0.922 107 Q HN 1.486 nan 8.270 nan 0.000 0.445 108 G N 0.711 109.557 108.800 0.078 0.000 2.712 108 G HA2 -0.126 3.834 3.960 0.001 0.000 0.686 108 G HA3 -0.126 3.834 3.960 0.001 0.000 0.686 108 G C -0.393 174.417 174.900 -0.151 0.000 1.321 108 G CA -0.323 44.610 45.100 -0.278 0.000 0.813 108 G HN 0.663 nan 8.290 nan 0.000 0.599 109 T N -2.097 112.380 114.554 -0.128 0.000 2.921 109 T HA 0.719 5.069 4.350 0.001 0.000 0.297 109 T C 0.008 174.696 174.700 -0.020 0.000 1.013 109 T CA 0.286 62.359 62.100 -0.044 0.000 0.990 109 T CB 1.901 70.770 68.868 0.002 0.000 1.023 109 T HN 1.850 nan 8.240 nan 0.000 0.447 110 S N 1.926 117.614 115.700 -0.021 0.000 2.505 110 S HA 0.523 4.993 4.470 0.001 0.000 0.276 110 S C -0.208 174.404 174.600 0.020 0.000 1.274 110 S CA -0.499 57.710 58.200 0.016 0.000 1.053 110 S CB -0.073 63.124 63.200 -0.004 0.000 0.919 110 S HN 0.669 nan 8.310 nan 0.000 0.490 111 V N 5.384 125.344 119.914 0.078 0.000 2.495 111 V HA 0.466 4.586 4.120 0.001 0.000 0.298 111 V C -0.032 176.101 176.094 0.065 0.000 1.031 111 V CA -0.617 61.699 62.300 0.026 0.000 0.871 111 V CB 2.099 33.886 31.823 -0.060 0.000 0.988 111 V HN 0.947 nan 8.190 nan 0.000 0.432 112 T N 4.289 118.862 114.554 0.032 0.000 2.786 112 T HA 0.470 4.820 4.350 0.001 0.000 0.283 112 T C -0.373 174.378 174.700 0.086 0.000 0.992 112 T CA -0.356 61.790 62.100 0.077 0.000 0.954 112 T CB 1.515 70.414 68.868 0.051 0.000 0.934 112 T HN 0.306 nan 8.240 nan 0.000 0.440 113 V N 3.847 123.824 119.914 0.105 0.000 2.277 113 V HA 0.556 4.676 4.120 0.001 0.000 0.269 113 V C -0.069 176.093 176.094 0.114 0.000 1.036 113 V CA -0.232 62.117 62.300 0.082 0.000 0.821 113 V CB 0.429 32.286 31.823 0.056 0.000 1.052 113 V HN 0.970 nan 8.190 nan 0.000 0.462 114 S N 2.147 117.931 115.700 0.140 0.000 2.579 114 S HA 0.369 4.839 4.470 0.001 0.000 0.272 114 S C 0.757 175.408 174.600 0.085 0.000 1.141 114 S CA -0.517 57.761 58.200 0.129 0.000 0.843 114 S CB 2.291 65.627 63.200 0.227 0.000 1.122 114 S HN 0.541 nan 8.310 nan 0.000 0.468 115 S N 0.989 116.700 115.700 0.019 0.000 2.501 115 S HA 0.253 4.723 4.470 0.001 0.000 0.220 115 S C 1.004 175.580 174.600 -0.039 0.000 0.997 115 S CA 0.210 58.409 58.200 -0.003 0.000 0.919 115 S CB -0.096 63.093 63.200 -0.018 0.000 0.778 115 S HN 0.914 nan 8.310 nan 0.000 0.523 116 A N 2.097 124.838 122.820 -0.131 0.000 2.583 116 A HA 0.050 4.371 4.320 0.001 0.000 0.231 116 A C 0.263 177.756 177.584 -0.151 0.000 1.065 116 A CA 0.342 52.191 52.037 -0.313 0.000 0.760 116 A CB 0.084 18.566 19.000 -0.864 0.000 1.001 116 A HN 0.449 nan 8.150 nan 0.000 0.509 117 E N 0.554 120.679 120.200 -0.125 0.000 2.266 117 E HA 0.329 4.679 4.350 0.001 0.000 0.277 117 E C -0.179 176.529 176.600 0.181 0.000 1.018 117 E CA -0.471 55.951 56.400 0.038 0.000 0.840 117 E CB 0.903 30.611 29.700 0.014 0.000 1.082 117 E HN 0.668 nan 8.360 nan 0.000 0.395 118 T N 2.191 116.906 114.554 0.268 0.000 2.946 118 T HA 0.103 4.453 4.350 0.001 0.000 0.311 118 T C -0.185 174.673 174.700 0.262 0.000 1.063 118 T CA 0.279 62.591 62.100 0.353 0.000 1.139 118 T CB 0.371 69.384 68.868 0.241 0.000 0.994 118 T HN 0.357 nan 8.240 nan 0.000 0.547 119 T N 2.085 116.817 114.554 0.298 0.000 2.971 119 T HA 0.593 4.943 4.350 0.001 0.000 0.304 119 T C -0.039 174.682 174.700 0.036 0.000 1.038 119 T CA -0.732 61.462 62.100 0.156 0.000 1.007 119 T CB 1.502 70.447 68.868 0.130 0.000 1.055 119 T HN 0.794 nan 8.240 nan 0.000 0.451 120 A N 4.876 127.699 122.820 0.004 0.000 2.425 120 A HA 0.661 4.982 4.320 0.001 0.000 0.242 120 A C -2.165 175.350 177.584 -0.116 0.000 1.077 120 A CA -0.940 51.041 52.037 -0.093 0.000 0.781 120 A CB -0.224 18.769 19.000 -0.011 0.000 1.020 120 A HN 0.545 nan 8.150 nan 0.000 0.494 121 P HA 0.375 nan 4.420 nan 0.000 0.283 121 P C -0.807 176.427 177.300 -0.109 0.000 1.278 121 P CA -0.501 62.560 63.100 -0.065 0.000 0.834 121 P CB 1.479 33.093 31.700 -0.142 0.000 1.150 122 S N -0.102 115.507 115.700 -0.151 0.000 2.456 122 S HA 0.393 4.863 4.470 0.001 0.000 0.316 122 S C -0.053 174.179 174.600 -0.614 0.000 1.089 122 S CA -0.624 57.342 58.200 -0.390 0.000 1.101 122 S CB 0.754 63.703 63.200 -0.418 0.000 0.995 122 S HN 0.361 nan 8.310 nan 0.000 0.468 123 V N 2.147 121.729 119.914 -0.554 0.000 2.350 123 V HA 0.633 4.753 4.120 0.001 0.000 0.276 123 V C -1.506 174.330 176.094 -0.430 0.000 1.028 123 V CA -0.569 61.484 62.300 -0.412 0.000 0.860 123 V CB -0.349 31.341 31.823 -0.222 0.000 0.990 123 V HN 0.701 nan 8.190 nan 0.000 0.453 124 Y N 2.994 123.301 120.300 0.012 0.000 2.377 124 Y HA 0.622 5.172 4.550 0.001 0.000 0.339 124 Y C 0.661 176.575 175.900 0.024 0.000 1.011 124 Y CA -1.434 56.678 58.100 0.020 0.000 1.093 124 Y CB 1.716 40.193 38.460 0.029 0.000 1.201 124 Y HN 0.636 nan 8.280 nan 0.000 0.455 125 K N 3.405 123.924 120.400 0.198 0.000 2.202 125 K HA 0.567 4.887 4.320 0.001 0.000 0.264 125 K C -1.041 175.643 176.600 0.140 0.000 1.010 125 K CA -0.376 55.994 56.287 0.139 0.000 0.940 125 K CB 0.696 33.275 32.500 0.132 0.000 0.983 125 K HN 0.544 nan 8.250 nan 0.000 0.475 126 L N 2.901 124.198 121.223 0.124 0.000 2.485 126 L HA 0.285 4.625 4.340 0.001 0.000 0.260 126 L C -0.940 175.957 176.870 0.045 0.000 0.998 126 L CA -0.660 54.236 54.840 0.094 0.000 0.883 126 L CB 1.365 43.487 42.059 0.105 0.000 1.196 126 L HN 0.606 nan 8.230 nan 0.000 0.443 127 E N 2.607 122.841 120.200 0.057 0.000 2.227 127 E HA 0.527 4.877 4.350 0.001 0.000 0.268 127 E C -2.296 174.330 176.600 0.042 0.000 0.990 127 E CA -1.692 54.729 56.400 0.036 0.000 0.856 127 E CB 0.641 30.462 29.700 0.201 0.000 1.159 127 E HN 0.212 nan 8.360 nan 0.000 0.401 128 P HA -0.068 nan 4.420 nan 0.000 0.271 128 P C -0.377 176.971 177.300 0.080 0.000 1.233 128 P CA -0.211 62.922 63.100 0.055 0.000 0.795 128 P CB 0.345 32.099 31.700 0.089 0.000 0.936 137 S N 0.788 116.501 115.700 0.022 0.000 2.607 137 S HA 0.858 5.328 4.470 0.001 0.000 0.303 137 S C -1.136 173.475 174.600 0.019 0.000 1.086 137 S CA -0.279 57.930 58.200 0.015 0.000 0.995 137 S CB 1.958 65.156 63.200 -0.002 0.000 1.084 137 S HN 0.808 nan 8.310 nan 0.000 0.507 138 V N 1.444 121.361 119.914 0.005 0.000 2.841 138 V HA 0.688 4.808 4.120 0.001 0.000 0.310 138 V C -1.142 174.894 176.094 -0.098 0.000 1.090 138 V CA -0.204 62.091 62.300 -0.009 0.000 0.930 138 V CB 2.311 34.176 31.823 0.070 0.000 1.014 138 V HN 0.932 nan 8.190 nan 0.000 0.425 139 T N 7.539 122.024 114.554 -0.115 0.000 2.797 139 T HA 0.643 4.993 4.350 0.001 0.000 0.279 139 T C -0.744 173.821 174.700 -0.225 0.000 0.991 139 T CA -0.375 61.629 62.100 -0.161 0.000 0.979 139 T CB 1.069 69.889 68.868 -0.080 0.000 0.943 139 T HN 0.444 nan 8.240 nan 0.000 0.444 140 L N 1.784 122.821 121.223 -0.310 0.000 2.298 140 L HA 0.952 5.292 4.340 0.001 0.000 0.268 140 L C 0.778 177.603 176.870 -0.074 0.000 1.010 140 L CA -0.578 54.094 54.840 -0.280 0.000 0.812 140 L CB 1.437 43.240 42.059 -0.428 0.000 1.331 140 L HN 0.844 nan 8.230 nan 0.000 0.450 141 G N -1.123 107.767 108.800 0.151 0.000 2.687 141 G HA2 0.533 4.493 3.960 0.001 0.000 0.291 141 G HA3 0.533 4.493 3.960 0.001 0.000 0.291 141 G C -2.091 173.061 174.900 0.420 0.000 1.420 141 G CA -0.325 44.975 45.100 0.334 0.000 0.796 141 G HN 0.612 nan 8.290 nan 0.000 0.485 142 c N 0.569 119.364 118.600 0.324 0.000 2.705 142 c HA 0.674 5.244 4.570 0.001 0.000 0.369 142 c C -0.766 173.400 174.090 0.127 0.000 1.069 142 c CA -0.647 55.755 56.329 0.121 0.000 1.260 142 c CB -0.101 42.335 42.510 -0.123 0.000 1.764 142 c HN 0.792 nan 8.230 nan 0.000 0.469 143 L N 6.590 127.884 121.223 0.118 0.000 2.287 143 L HA 0.730 5.070 4.340 0.001 0.000 0.287 143 L C -0.772 176.141 176.870 0.071 0.000 1.022 143 L CA -0.302 54.623 54.840 0.141 0.000 0.814 143 L CB 1.434 43.626 42.059 0.222 0.000 1.217 143 L HN 0.531 nan 8.230 nan 0.000 0.420 144 V N 5.806 125.777 119.914 0.095 0.000 2.293 144 V HA 0.375 4.496 4.120 0.001 0.000 0.275 144 V C -0.040 176.180 176.094 0.210 0.000 1.021 144 V CA -0.561 61.788 62.300 0.083 0.000 0.815 144 V CB 1.253 33.127 31.823 0.086 0.000 1.025 144 V HN 0.665 nan 8.190 nan 0.000 0.448 145 K N 2.964 123.443 120.400 0.133 0.000 2.281 145 K HA 0.676 4.996 4.320 0.001 0.000 0.242 145 K C 0.679 177.356 176.600 0.128 0.000 0.971 145 K CA -0.005 56.374 56.287 0.153 0.000 0.834 145 K CB 1.840 34.454 32.500 0.191 0.000 1.181 145 K HN 0.879 nan 8.250 nan 0.000 0.435 146 G N 2.881 111.714 108.800 0.055 0.000 2.359 146 G HA2 -0.260 3.700 3.960 0.001 0.000 0.298 146 G HA3 -0.260 3.700 3.960 0.001 0.000 0.298 146 G C -0.919 174.030 174.900 0.081 0.000 1.030 146 G CA 1.103 46.220 45.100 0.029 0.000 1.149 146 G HN 0.594 nan 8.290 nan 0.000 0.512 147 Y N -1.787 118.548 120.300 0.058 0.000 2.570 147 Y HA 0.884 5.434 4.550 0.001 0.000 0.345 147 Y C -0.728 175.333 175.900 0.267 0.000 1.014 147 Y CA -3.457 54.638 58.100 -0.008 0.000 1.063 147 Y CB 1.547 39.865 38.460 -0.236 0.000 1.272 147 Y HN 0.512 nan 8.280 nan 0.000 0.477 148 F N 3.511 123.651 119.950 0.317 0.000 2.654 148 F HA 0.641 5.168 4.527 0.000 0.000 0.314 148 F C -3.086 172.995 175.800 0.468 0.000 1.116 148 F CA -1.773 56.470 58.000 0.405 0.000 1.017 148 F CB 2.430 41.535 39.000 0.174 0.000 1.285 148 F HN 0.477 nan 8.300 nan 0.000 0.448 149 P HA 0.286 nan 4.420 nan 0.000 0.314 149 P C -1.117 176.207 177.300 0.040 0.000 1.306 149 P CA -0.327 62.410 63.100 -0.604 0.000 0.782 149 P CB 1.288 32.431 31.700 -0.928 0.000 1.337 150 E N 0.583 120.699 120.200 -0.140 0.000 2.425 150 E HA 0.191 4.541 4.350 0.001 0.000 0.258 150 E C -1.839 174.675 176.600 -0.142 0.000 1.151 150 E CA -1.026 55.270 56.400 -0.174 0.000 0.958 150 E CB -0.291 29.166 29.700 -0.406 0.000 0.968 150 E HN 0.303 nan 8.360 nan 0.000 0.451 151 P HA 0.364 nan 4.420 nan 0.000 0.292 151 P C -1.303 175.901 177.300 -0.159 0.000 1.304 151 P CA -0.580 62.441 63.100 -0.131 0.000 0.848 151 P CB 1.438 33.066 31.700 -0.120 0.000 1.260 152 V N -0.828 118.984 119.914 -0.171 0.000 3.007 152 V HA 0.459 4.580 4.120 0.001 0.000 0.311 152 V C -0.171 175.838 176.094 -0.143 0.000 1.120 152 V CA -0.328 61.837 62.300 -0.225 0.000 0.980 152 V CB 2.407 33.957 31.823 -0.455 0.000 1.033 152 V HN 0.609 nan 8.190 nan 0.000 0.429 153 T N 4.520 118.995 114.554 -0.131 0.000 2.885 153 T HA 0.769 5.119 4.350 0.001 0.000 0.285 153 T C -1.036 173.602 174.700 -0.104 0.000 1.019 153 T CA -0.357 61.686 62.100 -0.095 0.000 1.010 153 T CB 1.374 70.191 68.868 -0.085 0.000 1.022 153 T HN 0.556 nan 8.240 nan 0.000 0.466 154 L N 3.041 124.214 121.223 -0.084 0.000 2.543 154 L HA 0.698 5.038 4.340 0.001 0.000 0.265 154 L C -0.689 176.124 176.870 -0.095 0.000 0.945 154 L CA -0.310 54.458 54.840 -0.121 0.000 0.869 154 L CB 1.929 43.925 42.059 -0.105 0.000 1.294 154 L HN 0.895 nan 8.230 nan 0.000 0.405 155 T N -0.719 113.736 114.554 -0.164 0.000 2.865 155 T HA 0.635 4.986 4.350 0.001 0.000 0.294 155 T C -1.623 172.949 174.700 -0.214 0.000 1.119 155 T CA -0.585 61.476 62.100 -0.066 0.000 1.007 155 T CB 1.421 70.280 68.868 -0.016 0.000 1.225 155 T HN 0.477 nan 8.240 nan 0.000 0.515 156 W N 1.200 122.490 121.300 -0.017 0.000 2.471 156 W HA 0.572 5.233 4.660 0.000 0.000 0.318 156 W C 0.058 176.573 176.519 -0.006 0.000 1.034 156 W CA -0.403 56.935 57.345 -0.013 0.000 1.224 156 W CB 0.744 30.191 29.460 -0.022 0.000 1.335 156 W HN 0.824 nan 8.180 nan 0.000 0.452 157 N N 2.115 120.911 118.700 0.161 0.000 2.725 157 N HA -0.244 4.496 4.740 0.001 0.000 0.251 157 N C 0.434 175.986 175.510 0.070 0.000 1.031 157 N CA 1.599 54.715 53.050 0.110 0.000 0.720 157 N CB -1.580 36.988 38.487 0.135 0.000 0.930 157 N HN 0.559 nan 8.380 nan 0.000 0.543 158 S N -3.137 112.584 115.700 0.035 0.000 3.257 158 S HA -0.227 4.244 4.470 0.001 0.000 0.300 158 S C 1.410 176.029 174.600 0.031 0.000 1.275 158 S CA 2.187 60.397 58.200 0.017 0.000 1.023 158 S CB -1.294 61.912 63.200 0.010 0.000 1.180 158 S HN 1.526 nan 8.310 nan 0.000 0.660 159 G N -1.061 107.777 108.800 0.063 0.000 2.428 159 G HA2 -0.261 3.700 3.960 0.001 0.000 0.199 159 G HA3 -0.261 3.700 3.960 0.001 0.000 0.199 159 G C 0.814 175.750 174.900 0.060 0.000 1.005 159 G CA 0.490 45.627 45.100 0.061 0.000 0.671 159 G HN 0.859 nan 8.290 nan 0.000 0.485 160 S N -0.221 115.514 115.700 0.059 0.000 2.392 160 S HA -0.052 4.418 4.470 0.001 0.000 0.232 160 S C 0.962 175.591 174.600 0.048 0.000 1.041 160 S CA 1.377 59.606 58.200 0.048 0.000 1.026 160 S CB -0.018 63.213 63.200 0.052 0.000 0.845 160 S HN 0.553 nan 8.310 nan 0.000 0.465 161 L N 2.365 123.636 121.223 0.079 0.000 2.288 161 L HA 0.332 4.673 4.340 0.001 0.000 0.283 161 L C 0.889 177.783 176.870 0.040 0.000 1.072 161 L CA -0.127 54.745 54.840 0.053 0.000 0.862 161 L CB 0.507 42.623 42.059 0.095 0.000 1.245 161 L HN 0.171 nan 8.230 nan 0.000 0.432 162 S N 0.140 115.836 115.700 -0.007 0.000 2.575 162 S HA 0.184 4.655 4.470 0.001 0.000 0.230 162 S C 0.853 175.405 174.600 -0.080 0.000 1.062 162 S CA 0.089 58.276 58.200 -0.021 0.000 0.913 162 S CB 0.066 63.261 63.200 -0.007 0.000 0.837 162 S HN 0.504 nan 8.310 nan 0.000 0.487 163 S N 0.746 116.391 115.700 -0.091 0.000 2.584 163 S HA 0.515 4.985 4.470 0.001 0.000 0.273 163 S C 1.165 175.655 174.600 -0.184 0.000 1.311 163 S CA 0.502 58.630 58.200 -0.121 0.000 1.034 163 S CB 0.286 63.435 63.200 -0.085 0.000 0.939 163 S HN 1.590 nan 8.310 nan 0.000 0.513 164 G N 2.096 110.759 108.800 -0.229 0.000 2.143 164 G HA2 -0.190 3.771 3.960 0.001 0.000 0.248 164 G HA3 -0.190 3.771 3.960 0.001 0.000 0.248 164 G C -0.078 174.576 174.900 -0.411 0.000 0.991 164 G CA 0.215 45.143 45.100 -0.287 0.000 0.689 164 G HN 0.988 nan 8.290 nan 0.000 0.522 165 V N 1.478 121.130 119.914 -0.437 0.000 2.532 165 V HA 0.661 4.781 4.120 0.001 0.000 0.295 165 V C -0.097 175.700 176.094 -0.495 0.000 1.041 165 V CA -0.883 61.167 62.300 -0.417 0.000 0.926 165 V CB 1.771 33.446 31.823 -0.247 0.000 0.992 165 V HN 0.352 nan 8.190 nan 0.000 0.457 166 H N 1.927 120.907 119.070 -0.150 0.000 3.078 166 H HA 0.389 4.945 4.556 0.001 0.000 0.319 166 H C -0.629 174.501 175.328 -0.331 0.000 0.995 166 H CA -0.378 55.488 56.048 -0.302 0.000 1.417 166 H CB 1.892 31.453 29.762 -0.335 0.000 1.598 166 H HN 0.548 nan 8.280 nan 0.000 0.515 167 T N 5.075 119.517 114.554 -0.188 0.000 2.756 167 T HA 0.338 4.688 4.350 0.001 0.000 0.290 167 T C 0.158 174.745 174.700 -0.188 0.000 0.985 167 T CA -0.486 61.590 62.100 -0.040 0.000 0.955 167 T CB 0.080 68.988 68.868 0.067 0.000 0.930 167 T HN 0.144 nan 8.240 nan 0.000 0.451 168 F N 3.484 123.506 119.950 0.120 0.000 2.375 168 F HA 0.448 4.976 4.527 0.001 0.000 0.333 168 F C -1.794 174.058 175.800 0.087 0.000 1.104 168 F CA -2.751 55.303 58.000 0.091 0.000 1.149 168 F CB -0.120 38.928 39.000 0.080 0.000 1.190 168 F HN 0.319 nan 8.300 nan 0.000 0.533 169 P HA 0.152 nan 4.420 nan 0.000 0.267 169 P C -0.831 176.579 177.300 0.183 0.000 1.200 169 P CA -0.245 62.952 63.100 0.162 0.000 0.772 169 P CB 0.454 32.233 31.700 0.133 0.000 0.855 170 A N 2.728 125.638 122.820 0.149 0.000 2.445 170 A HA 0.357 4.678 4.320 0.001 0.000 0.242 170 A C -0.218 177.502 177.584 0.226 0.000 1.075 170 A CA -0.048 52.099 52.037 0.182 0.000 0.777 170 A CB 0.022 19.071 19.000 0.083 0.000 1.013 170 A HN 0.381 nan 8.150 nan 0.000 0.493 171 V N 3.264 123.325 119.914 0.246 0.000 2.448 171 V HA 0.343 4.464 4.120 0.001 0.000 0.295 171 V C -0.377 175.821 176.094 0.173 0.000 1.025 171 V CA -0.569 61.849 62.300 0.197 0.000 0.859 171 V CB 1.326 33.211 31.823 0.104 0.000 0.988 171 V HN 0.817 nan 8.190 nan 0.000 0.431 172 L N 4.614 125.892 121.223 0.093 0.000 2.292 172 L HA 0.607 4.948 4.340 0.001 0.000 0.284 172 L C -0.286 176.498 176.870 -0.143 0.000 1.065 172 L CA 0.640 55.346 54.840 -0.222 0.000 0.806 172 L CB 1.081 42.957 42.059 -0.304 0.000 1.175 172 L HN 0.856 nan 8.230 nan 0.000 0.431 173 Q N 3.375 123.063 119.800 -0.186 0.000 2.280 173 Q HA 0.309 4.650 4.340 0.001 0.000 0.259 173 Q C -0.749 175.168 176.000 -0.139 0.000 0.964 173 Q CA -0.295 55.437 55.803 -0.119 0.000 0.844 173 Q CB 1.448 30.142 28.738 -0.073 0.000 1.334 173 Q HN 0.767 nan 8.270 nan 0.000 0.423 174 S N 3.906 119.532 115.700 -0.123 0.000 3.711 174 S HA -0.141 4.329 4.470 0.001 0.000 0.374 174 S C -0.340 174.149 174.600 -0.184 0.000 0.969 174 S CA 1.117 59.241 58.200 -0.127 0.000 1.198 174 S CB -1.106 62.036 63.200 -0.097 0.000 0.903 174 S HN 0.990 nan 8.310 nan 0.000 0.493 175 D N -1.076 119.184 120.400 -0.233 0.000 2.955 175 D HA -0.212 4.428 4.640 0.001 0.000 0.226 175 D C -0.144 175.946 176.300 -0.350 0.000 1.178 175 D CA 1.547 55.331 54.000 -0.358 0.000 0.808 175 D CB -0.962 39.572 40.800 -0.443 0.000 1.099 175 D HN 0.673 nan 8.370 nan 0.000 0.421 176 L N -0.318 120.735 121.223 -0.284 0.000 2.431 176 L HA 0.416 4.756 4.340 0.001 0.000 0.266 176 L C -0.394 176.262 176.870 -0.356 0.000 0.978 176 L CA -1.012 53.695 54.840 -0.221 0.000 0.822 176 L CB 1.640 43.618 42.059 -0.135 0.000 1.310 176 L HN -0.224 nan 8.230 nan 0.000 0.409 177 Y N 0.575 120.653 120.300 -0.370 0.000 2.352 177 Y HA 0.526 5.077 4.550 0.001 0.000 0.326 177 Y C 0.328 175.855 175.900 -0.622 0.000 1.166 177 Y CA -0.402 57.335 58.100 -0.605 0.000 1.182 177 Y CB 2.130 39.955 38.460 -1.058 0.000 1.216 177 Y HN 0.351 nan 8.280 nan 0.000 0.474 178 T N 4.859 119.375 114.554 -0.064 0.000 2.879 178 T HA 0.578 4.929 4.350 0.001 0.000 0.290 178 T C -1.395 173.409 174.700 0.173 0.000 0.993 178 T CA -0.634 61.503 62.100 0.061 0.000 0.975 178 T CB 0.843 69.744 68.868 0.054 0.000 0.981 178 T HN 0.544 nan 8.240 nan 0.000 0.439 179 L N 2.954 124.338 121.223 0.269 0.000 2.388 179 L HA 0.890 5.230 4.340 0.001 0.000 0.264 179 L C -0.613 176.391 176.870 0.223 0.000 0.998 179 L CA -0.376 54.624 54.840 0.266 0.000 0.817 179 L CB 1.952 44.208 42.059 0.327 0.000 1.338 179 L HN 0.806 nan 8.230 nan 0.000 0.414 180 S N 1.812 117.661 115.700 0.247 0.000 2.661 180 S HA 0.859 5.329 4.470 0.001 0.000 0.285 180 S C -0.924 173.929 174.600 0.422 0.000 1.138 180 S CA -0.630 57.723 58.200 0.255 0.000 0.855 180 S CB 1.843 65.132 63.200 0.150 0.000 1.136 180 S HN 0.767 nan 8.310 nan 0.000 0.484 181 S N 0.343 116.303 115.700 0.433 0.000 2.535 181 S HA 0.720 5.191 4.470 0.001 0.000 0.272 181 S C -1.249 173.682 174.600 0.551 0.000 1.149 181 S CA -0.283 58.238 58.200 0.536 0.000 0.888 181 S CB 1.255 64.766 63.200 0.518 0.000 1.110 181 S HN 1.658 nan 8.310 nan 0.000 0.463 182 S N 2.356 118.301 115.700 0.407 0.000 2.536 182 S HA 0.856 5.326 4.470 0.001 0.000 0.298 182 S C -1.051 173.403 174.600 -0.243 0.000 1.083 182 S CA -0.742 57.545 58.200 0.145 0.000 0.995 182 S CB 1.603 64.933 63.200 0.217 0.000 1.058 182 S HN 1.128 nan 8.310 nan 0.000 0.488 183 V N 2.140 121.693 119.914 -0.602 0.000 2.638 183 V HA 0.696 4.816 4.120 0.001 0.000 0.306 183 V C -0.957 174.848 176.094 -0.482 0.000 1.052 183 V CA -0.096 61.726 62.300 -0.797 0.000 0.885 183 V CB 2.151 33.037 31.823 -1.561 0.000 0.999 183 V HN 1.135 nan 8.190 nan 0.000 0.424 184 T N 6.471 120.827 114.554 -0.329 0.000 2.779 184 T HA 0.692 5.043 4.350 0.001 0.000 0.280 184 T C -0.355 174.237 174.700 -0.179 0.000 0.987 184 T CA -0.228 61.747 62.100 -0.207 0.000 0.966 184 T CB 1.332 70.128 68.868 -0.119 0.000 0.933 184 T HN 1.025 nan 8.240 nan 0.000 0.442 185 V N 0.747 120.580 119.914 -0.135 0.000 3.156 185 V HA 0.768 4.889 4.120 0.001 0.000 0.311 185 V C 0.018 176.102 176.094 -0.016 0.000 1.208 185 V CA -1.038 61.217 62.300 -0.074 0.000 1.063 185 V CB 1.503 33.293 31.823 -0.055 0.000 1.098 185 V HN 0.688 nan 8.190 nan 0.000 0.452 186 T N 1.213 115.774 114.554 0.012 0.000 2.907 186 T HA 0.240 4.591 4.350 0.001 0.000 0.298 186 T C 1.341 176.084 174.700 0.072 0.000 1.017 186 T CA 0.545 62.664 62.100 0.031 0.000 1.118 186 T CB 1.257 70.141 68.868 0.026 0.000 0.948 186 T HN 0.865 nan 8.240 nan 0.000 0.531 187 S N 2.256 118.000 115.700 0.073 0.000 2.383 187 S HA -0.132 4.339 4.470 0.001 0.000 0.229 187 S C 2.377 177.034 174.600 0.096 0.000 1.030 187 S CA 1.250 59.513 58.200 0.105 0.000 1.002 187 S CB -0.287 62.959 63.200 0.077 0.000 0.829 187 S HN 0.726 nan 8.310 nan 0.000 0.467 188 S N 1.019 116.756 115.700 0.062 0.000 2.440 188 S HA -0.126 4.344 4.470 0.001 0.000 0.238 188 S C 2.184 176.818 174.600 0.056 0.000 1.010 188 S CA 1.546 59.773 58.200 0.045 0.000 0.972 188 S CB -0.546 62.673 63.200 0.031 0.000 0.774 188 S HN 0.887 nan 8.310 nan 0.000 0.501 189 T N -3.279 111.330 114.554 0.091 0.000 3.044 189 T HA 0.105 4.455 4.350 0.001 0.000 0.255 189 T C -0.002 174.812 174.700 0.191 0.000 1.073 189 T CA -0.219 61.949 62.100 0.113 0.000 1.125 189 T CB -0.009 68.923 68.868 0.107 0.000 0.908 189 T HN 0.453 nan 8.240 nan 0.000 0.480 190 W N 2.185 123.490 121.300 0.008 0.000 2.915 190 W HA 0.544 5.205 4.660 0.001 0.000 0.337 190 W C -2.423 174.106 176.519 0.016 0.000 1.102 190 W CA -2.347 55.008 57.345 0.017 0.000 1.224 190 W CB 2.133 31.604 29.460 0.019 0.000 1.416 190 W HN -0.226 nan 8.180 nan 0.000 0.503 191 P HA -0.019 nan 4.420 nan 0.000 0.245 191 P C 0.976 177.952 177.300 -0.540 0.000 1.212 191 P CA 0.760 63.013 63.100 -1.412 0.000 0.774 191 P CB 0.535 31.305 31.700 -1.550 0.000 0.999 192 S N 0.224 115.775 115.700 -0.249 0.000 2.389 192 S HA -0.200 4.270 4.470 0.001 0.000 0.229 192 S C 1.119 175.678 174.600 -0.069 0.000 1.048 192 S CA 1.332 59.461 58.200 -0.118 0.000 1.117 192 S CB -0.543 62.630 63.200 -0.045 0.000 1.020 192 S HN 0.446 nan 8.310 nan 0.000 0.430 193 Q N 0.815 120.616 119.800 0.003 0.000 2.205 193 Q HA 0.449 4.790 4.340 0.001 0.000 0.249 193 Q C -0.246 175.830 176.000 0.125 0.000 0.948 193 Q CA -0.527 55.310 55.803 0.057 0.000 0.895 193 Q CB 1.331 30.117 28.738 0.081 0.000 1.249 193 Q HN 0.456 nan 8.270 nan 0.000 0.458 194 S N 1.166 116.941 115.700 0.125 0.000 2.523 194 S HA 0.499 4.969 4.470 0.001 0.000 0.275 194 S C -0.256 174.485 174.600 0.234 0.000 1.281 194 S CA -0.576 57.733 58.200 0.182 0.000 1.050 194 S CB 0.262 63.533 63.200 0.119 0.000 0.937 194 S HN 0.464 nan 8.310 nan 0.000 0.492 195 I N 2.777 123.541 120.570 0.324 0.000 2.436 195 I HA 0.392 4.562 4.170 0.001 0.000 0.289 195 I C -0.384 175.892 176.117 0.265 0.000 1.010 195 I CA -0.388 61.094 61.300 0.303 0.000 1.098 195 I CB 2.338 40.518 38.000 0.300 0.000 1.266 195 I HN 0.641 nan 8.210 nan 0.000 0.434 196 T N 4.460 119.131 114.554 0.195 0.000 2.921 196 T HA 0.309 4.659 4.350 0.001 0.000 0.297 196 T C -0.519 174.097 174.700 -0.141 0.000 1.013 196 T CA -0.495 61.633 62.100 0.047 0.000 0.990 196 T CB 1.164 70.048 68.868 0.027 0.000 1.023 196 T HN 0.703 nan 8.240 nan 0.000 0.447 197 c N 2.957 121.307 118.600 -0.416 0.000 2.369 197 c HA 0.727 5.297 4.570 0.001 0.000 0.358 197 c C 0.074 173.923 174.090 -0.403 0.000 1.274 197 c CA -1.331 54.540 56.329 -0.763 0.000 1.935 197 c CB -1.164 40.600 42.510 -1.244 0.000 2.431 197 c HN 0.845 nan 8.230 nan 0.000 0.545 198 N N 1.723 120.223 118.700 -0.333 0.000 2.444 198 N HA 0.601 5.342 4.740 0.001 0.000 0.262 198 N C -0.814 174.577 175.510 -0.198 0.000 0.974 198 N CA -0.415 52.514 53.050 -0.201 0.000 0.933 198 N CB 1.571 39.979 38.487 -0.131 0.000 1.137 198 N HN 0.644 nan 8.380 nan 0.000 0.498 199 V N 0.663 120.474 119.914 -0.172 0.000 2.581 199 V HA 0.904 5.024 4.120 0.001 0.000 0.303 199 V C -0.209 175.813 176.094 -0.121 0.000 1.041 199 V CA -0.905 61.300 62.300 -0.158 0.000 0.907 199 V CB 1.523 33.242 31.823 -0.173 0.000 0.994 199 V HN 0.773 nan 8.190 nan 0.000 0.442 200 A N 2.088 124.840 122.820 -0.114 0.000 2.398 200 A HA 0.698 5.019 4.320 0.001 0.000 0.301 200 A C -0.781 176.759 177.584 -0.074 0.000 1.041 200 A CA -0.435 51.552 52.037 -0.084 0.000 0.711 200 A CB 1.159 20.110 19.000 -0.082 0.000 1.240 200 A HN 0.984 nan 8.150 nan 0.000 0.420 201 H N 5.345 124.320 119.070 -0.158 0.000 2.379 201 H HA 0.239 4.796 4.556 0.001 0.000 0.229 201 H C -2.024 173.241 175.328 -0.104 0.000 1.423 201 H CA -1.580 54.364 56.048 -0.174 0.000 1.375 201 H CB 1.151 30.792 29.762 -0.202 0.000 1.592 201 H HN 0.479 nan 8.280 nan 0.000 0.507 202 P HA -0.235 nan 4.420 nan 0.000 0.219 202 P C 1.363 178.519 177.300 -0.240 0.000 1.149 202 P CA 1.666 64.648 63.100 -0.197 0.000 0.835 202 P CB 0.131 31.732 31.700 -0.166 0.000 0.778 203 A N 0.448 122.979 122.820 -0.481 0.000 2.019 203 A HA -0.119 4.202 4.320 0.001 0.000 0.219 203 A C 2.042 179.570 177.584 -0.093 0.000 1.164 203 A CA 2.088 53.921 52.037 -0.341 0.000 0.644 203 A CB -1.007 17.702 19.000 -0.486 0.000 0.805 203 A HN 0.440 nan 8.150 nan 0.000 0.449 204 S N -2.560 113.155 115.700 0.026 0.000 2.754 204 S HA 0.363 4.834 4.470 0.001 0.000 0.247 204 S C 0.367 175.023 174.600 0.093 0.000 1.031 204 S CA 0.604 58.904 58.200 0.168 0.000 1.014 204 S CB -0.254 63.144 63.200 0.330 0.000 0.918 204 S HN 0.649 nan 8.310 nan 0.000 0.519 205 S N 1.095 116.810 115.700 0.025 0.000 3.521 205 S HA -0.137 4.333 4.470 0.001 0.000 0.362 205 S C 0.113 174.724 174.600 0.019 0.000 1.044 205 S CA 1.112 59.315 58.200 0.006 0.000 1.091 205 S CB -2.131 61.072 63.200 0.005 0.000 0.908 205 S HN 0.805 nan 8.310 nan 0.000 0.473 206 T N 2.065 116.645 114.554 0.043 0.000 2.749 206 T HA 0.500 4.850 4.350 0.001 0.000 0.287 206 T C 0.001 174.697 174.700 -0.006 0.000 0.970 206 T CA -0.463 61.654 62.100 0.028 0.000 0.980 206 T CB 1.423 70.322 68.868 0.052 0.000 0.924 206 T HN 0.307 nan 8.240 nan 0.000 0.456 207 K N 3.632 124.017 120.400 -0.025 0.000 2.705 207 K HA 0.519 4.839 4.320 0.001 0.000 0.238 207 K C -1.524 175.047 176.600 -0.048 0.000 0.996 207 K CA -0.446 55.816 56.287 -0.042 0.000 1.007 207 K CB 0.810 33.287 32.500 -0.038 0.000 1.206 207 K HN 0.383 nan 8.250 nan 0.000 0.488 208 V N 2.277 122.151 119.914 -0.066 0.000 2.581 208 V HA 0.388 4.509 4.120 0.001 0.000 0.303 208 V C -0.734 175.310 176.094 -0.083 0.000 1.041 208 V CA -0.863 61.396 62.300 -0.069 0.000 0.907 208 V CB 1.947 33.721 31.823 -0.081 0.000 0.994 208 V HN 0.675 nan 8.190 nan 0.000 0.442 209 D N 2.463 122.822 120.400 -0.067 0.000 2.408 209 D HA 0.616 5.256 4.640 0.001 0.000 0.243 209 D C -0.558 175.706 176.300 -0.060 0.000 1.075 209 D CA -0.415 53.542 54.000 -0.070 0.000 0.832 209 D CB 1.741 42.515 40.800 -0.045 0.000 1.162 209 D HN 0.380 nan 8.370 nan 0.000 0.515 210 K N 1.639 121.991 120.400 -0.080 0.000 2.463 210 K HA 0.333 4.654 4.320 0.001 0.000 0.255 210 K C -0.728 175.857 176.600 -0.024 0.000 0.942 210 K CA -0.781 55.476 56.287 -0.049 0.000 0.814 210 K CB 1.265 33.724 32.500 -0.069 0.000 1.122 210 K HN 0.186 nan 8.250 nan 0.000 0.425 211 K N 3.593 124.011 120.400 0.031 0.000 2.107 211 K HA 0.362 4.682 4.320 0.001 0.000 0.251 211 K C -0.454 176.227 176.600 0.134 0.000 1.012 211 K CA -0.595 55.743 56.287 0.086 0.000 0.920 211 K CB 0.617 33.175 32.500 0.097 0.000 1.033 211 K HN 0.461 nan 8.250 nan 0.000 0.478 212 I N 4.130 124.835 120.570 0.224 0.000 2.347 212 I HA 0.178 4.349 4.170 0.001 0.000 0.283 212 I C -0.379 176.012 176.117 0.456 0.000 1.058 212 I CA -0.368 61.106 61.300 0.291 0.000 1.202 212 I CB 0.768 38.910 38.000 0.237 0.000 1.386 212 I HN 0.604 nan 8.210 nan 0.000 0.475 213 E N 7.809 128.202 120.200 0.322 0.000 2.227 213 E HA 0.341 4.691 4.350 0.001 0.000 0.282 213 E C -2.239 174.555 176.600 0.323 0.000 1.015 213 E CA -1.736 54.825 56.400 0.268 0.000 0.823 213 E CB 1.134 30.921 29.700 0.145 0.000 1.081 213 E HN 0.299 nan 8.360 nan 0.000 0.396 214 P HA -0.021 nan 4.420 nan 0.000 0.267 214 P C 0.052 177.447 177.300 0.159 0.000 1.201 214 P CA 0.235 63.466 63.100 0.219 0.000 0.775 214 P CB 1.061 32.680 31.700 -0.135 0.000 0.854 215 R N 0.361 120.964 120.500 0.171 0.000 2.611 215 R HA 0.683 5.023 4.340 0.001 0.000 0.243 215 R C 0.785 177.124 176.300 0.066 0.000 1.260 215 R CA 0.234 56.400 56.100 0.109 0.000 1.095 215 R CB -0.155 30.209 30.300 0.107 0.000 1.259 215 R HN 0.836 nan 8.270 nan 0.000 0.575 216 G N 0.000 108.831 108.800 0.051 0.000 5.446 216 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 216 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 216 G CA 0.000 45.120 45.100 0.033 0.000 0.502 216 G HN 0.000 nan 8.290 nan 0.000 0.925