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 1bth_1_K DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR KPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETWKGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcQGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVI 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.130 176.117 0.022 0.000 1.063 16 I CA 0.000 61.313 61.300 0.022 0.000 1.566 16 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 17 V N 6.183 126.115 119.914 0.030 0.000 2.465 17 V HA 0.420 4.540 4.120 -0.000 0.000 0.279 17 V C 1.069 177.187 176.094 0.040 0.000 1.045 17 V CA -0.162 62.154 62.300 0.026 0.000 0.938 17 V CB 1.231 33.067 31.823 0.021 0.000 0.986 17 V HN 0.841 nan 8.190 nan 0.000 0.467 18 E N 1.592 121.810 120.200 0.031 0.000 3.070 18 E HA -0.173 4.177 4.350 -0.000 0.000 0.285 18 E C 0.537 177.160 176.600 0.038 0.000 0.972 18 E CA 1.046 57.467 56.400 0.034 0.000 0.915 18 E CB -1.103 28.623 29.700 0.044 0.000 1.466 18 E HN 1.015 nan 8.360 nan 0.000 0.432 19 G N -0.264 108.554 108.800 0.029 0.000 2.583 19 G HA2 0.682 4.642 3.960 -0.000 0.000 0.280 19 G HA3 0.682 4.642 3.960 -0.000 0.000 0.280 19 G C -0.066 174.839 174.900 0.010 0.000 1.376 19 G CA 0.353 45.466 45.100 0.022 0.000 1.043 19 G HN 0.313 nan 8.290 nan 0.000 0.538 20 S N -1.196 114.504 115.700 0.000 0.000 2.627 20 S HA 0.500 4.970 4.470 -0.000 0.000 0.283 20 S C -1.541 173.051 174.600 -0.012 0.000 1.127 20 S CA -0.895 57.304 58.200 -0.001 0.000 0.863 20 S CB 2.041 65.244 63.200 0.006 0.000 1.121 20 S HN 0.356 nan 8.310 nan 0.000 0.479 21 D N 1.834 122.234 120.400 0.001 0.000 2.417 21 D HA 0.500 5.139 4.640 -0.000 0.000 0.250 21 D C 0.612 176.932 176.300 0.033 0.000 1.166 21 D CA 0.381 54.388 54.000 0.012 0.000 0.881 21 D CB 0.793 41.621 40.800 0.046 0.000 1.164 21 D HN 0.842 nan 8.370 nan 0.000 0.467 22 A N 3.135 125.975 122.820 0.035 0.000 2.406 22 A HA 0.191 4.511 4.320 -0.000 0.000 0.243 22 A C 0.605 178.251 177.584 0.104 0.000 1.082 22 A CA -0.266 51.790 52.037 0.030 0.000 0.786 22 A CB 0.335 19.316 19.000 -0.032 0.000 1.029 22 A HN 0.562 nan 8.150 nan 0.000 0.495 23 E N 0.021 120.206 120.200 -0.026 0.000 2.312 23 E HA 0.332 4.682 4.350 -0.000 0.000 0.259 23 E C -0.407 176.066 176.600 -0.212 0.000 1.122 23 E CA -0.762 55.579 56.400 -0.099 0.000 0.922 23 E CB 0.622 30.268 29.700 -0.090 0.000 1.109 23 E HN 0.469 nan 8.360 nan 0.000 0.442 24 I N 1.676 122.080 120.570 -0.276 0.000 2.533 24 I HA 0.057 4.227 4.170 -0.000 0.000 0.284 24 I C 1.394 177.413 176.117 -0.163 0.000 1.109 24 I CA 0.800 61.936 61.300 -0.274 0.000 1.412 24 I CB -0.393 37.502 38.000 -0.176 0.000 1.396 24 I HN 0.906 nan 8.210 nan 0.000 0.543 25 G N 5.372 114.093 108.800 -0.133 0.000 2.148 25 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.254 25 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.254 25 G C 0.976 175.677 174.900 -0.331 0.000 0.981 25 G CA 0.629 45.599 45.100 -0.217 0.000 0.670 25 G HN 0.617 nan 8.290 nan 0.000 0.528 26 M N 0.932 120.346 119.600 -0.310 0.000 2.175 26 M HA 0.057 4.537 4.480 -0.000 0.000 0.264 26 M C 0.171 176.086 176.300 -0.643 0.000 1.063 26 M CA 0.930 56.003 55.300 -0.378 0.000 1.119 26 M CB 0.518 32.965 32.600 -0.255 0.000 1.377 26 M HN -0.198 nan 8.290 nan 0.000 0.415 27 S N 1.305 116.601 115.700 -0.672 0.000 2.060 27 S HA 0.455 4.925 4.470 -0.000 0.000 0.156 27 S C -1.906 172.066 174.600 -1.046 0.000 1.690 27 S CA -1.044 56.512 58.200 -1.074 0.000 1.238 27 S CB 0.218 63.065 63.200 -0.589 0.000 1.150 27 S HN 0.048 nan 8.310 nan 0.000 0.437 28 P HA -0.008 nan 4.420 nan 0.000 0.239 28 P C 0.238 177.343 177.300 -0.324 0.000 1.184 28 P CA 0.477 63.249 63.100 -0.547 0.000 0.760 28 P CB -0.318 31.145 31.700 -0.396 0.000 0.884 29 W N -1.236 120.055 121.300 -0.014 0.000 3.239 29 W HA 0.483 5.143 4.660 0.000 0.000 0.348 29 W C 0.382 176.931 176.519 0.049 0.000 1.183 29 W CA -0.804 56.549 57.345 0.014 0.000 1.819 29 W CB -1.268 28.186 29.460 -0.010 0.000 1.091 29 W HN -0.176 nan 8.180 nan 0.000 0.629 30 Q N 2.246 122.055 119.800 0.016 0.000 2.296 30 Q HA 0.375 4.715 4.340 -0.000 0.000 0.263 30 Q C -0.774 175.364 176.000 0.230 0.000 1.026 30 Q CA 0.016 55.886 55.803 0.112 0.000 0.912 30 Q CB 0.960 29.659 28.738 -0.064 0.000 1.198 30 Q HN 0.119 nan 8.270 nan 0.000 0.407 31 V N 5.208 125.289 119.914 0.278 0.000 2.815 31 V HA 0.516 4.636 4.120 -0.000 0.000 0.314 31 V C -0.315 175.979 176.094 0.333 0.000 1.064 31 V CA -0.913 61.549 62.300 0.269 0.000 0.952 31 V CB 2.030 33.981 31.823 0.213 0.000 1.020 31 V HN 0.897 nan 8.190 nan 0.000 0.439 32 M N 4.440 124.172 119.600 0.220 0.000 2.243 32 M HA 0.544 5.024 4.480 -0.000 0.000 0.324 32 M C -1.740 174.628 176.300 0.114 0.000 1.031 32 M CA -0.606 54.781 55.300 0.144 0.000 0.949 32 M CB 1.300 33.781 32.600 -0.199 0.000 1.615 32 M HN 0.490 nan 8.290 nan 0.000 0.430 33 L N 6.065 127.367 121.223 0.132 0.000 2.255 33 L HA 0.442 4.781 4.340 -0.000 0.000 0.289 33 L C -1.021 175.928 176.870 0.132 0.000 1.046 33 L CA -0.304 54.602 54.840 0.111 0.000 0.816 33 L CB 0.521 42.624 42.059 0.073 0.000 1.197 33 L HN 0.657 nan 8.230 nan 0.000 0.427 34 F N 4.492 124.421 119.950 -0.034 0.000 2.538 34 F HA 0.717 5.244 4.527 0.000 0.000 0.325 34 F C -0.335 175.444 175.800 -0.035 0.000 1.066 34 F CA -0.736 57.234 58.000 -0.050 0.000 0.946 34 F CB 1.723 40.676 39.000 -0.077 0.000 1.199 34 F HN 0.361 nan 8.300 nan 0.000 0.473 35 R N 3.875 123.833 120.500 -0.904 0.000 2.515 35 R HA 0.259 4.599 4.340 -0.000 0.000 0.278 35 R C -0.689 175.105 176.300 -0.842 0.000 1.107 35 R CA -0.651 55.093 56.100 -0.593 0.000 0.945 35 R CB 1.447 31.573 30.300 -0.291 0.000 1.219 35 R HN 0.810 nan 8.270 nan 0.000 0.434 36 K N 1.935 122.060 120.400 -0.459 0.000 2.417 36 K HA 0.270 4.590 4.320 -0.000 0.000 0.196 36 K C -1.759 174.751 176.600 -0.150 0.000 1.023 36 K CA -0.632 55.500 56.287 -0.258 0.000 1.122 36 K CB -0.049 32.466 32.500 0.025 0.000 0.850 36 K HN 0.274 nan 8.250 nan 0.000 0.521 37 P HA -0.076 nan 4.420 nan 0.000 0.267 37 P C 0.294 177.514 177.300 -0.133 0.000 1.200 37 P CA -0.078 62.971 63.100 -0.085 0.000 0.772 37 P CB 0.575 32.236 31.700 -0.065 0.000 0.855 38 Q N 2.156 121.874 119.800 -0.137 0.000 2.561 38 Q HA -0.105 4.235 4.340 -0.000 0.000 0.217 38 Q C 0.681 176.580 176.000 -0.169 0.000 0.980 38 Q CA 0.522 56.209 55.803 -0.194 0.000 0.927 38 Q CB -0.095 28.565 28.738 -0.130 0.000 0.980 38 Q HN 0.334 nan 8.270 nan 0.000 0.525 39 E N 0.917 121.045 120.200 -0.120 0.000 3.265 39 E HA -0.038 4.312 4.350 -0.000 0.000 0.262 39 E C -1.083 175.457 176.600 -0.099 0.000 1.480 39 E CA -0.103 56.245 56.400 -0.087 0.000 1.548 39 E CB -0.204 29.459 29.700 -0.061 0.000 1.330 39 E HN 0.277 nan 8.360 nan 0.000 0.431 40 L N 1.243 122.381 121.223 -0.142 0.000 2.795 40 L HA 0.094 4.434 4.340 -0.000 0.000 0.260 40 L C -2.444 174.349 176.870 -0.128 0.000 0.935 40 L CA 0.377 55.141 54.840 -0.126 0.000 0.985 40 L CB 1.150 43.133 42.059 -0.125 0.000 1.433 40 L HN -0.445 nan 8.230 nan 0.000 0.447 41 L N 4.574 125.775 121.223 -0.037 0.000 2.505 41 L HA 0.561 4.901 4.340 -0.000 0.000 0.266 41 L C -0.966 175.938 176.870 0.057 0.000 0.954 41 L CA -0.525 54.332 54.840 0.028 0.000 0.852 41 L CB 1.088 43.178 42.059 0.051 0.000 1.282 41 L HN -0.092 nan 8.230 nan 0.000 0.403 42 c N 1.969 120.625 118.600 0.093 0.000 3.306 42 c HA 0.907 5.477 4.570 -0.000 0.000 0.335 42 c C 0.313 174.504 174.090 0.167 0.000 1.382 42 c CA -0.260 56.126 56.329 0.095 0.000 1.254 42 c CB 1.844 44.367 42.510 0.022 0.000 1.555 42 c HN 1.103 nan 8.230 nan 0.000 0.463 43 G N 0.124 109.027 108.800 0.172 0.000 2.552 43 G HA2 0.933 4.892 3.960 -0.000 0.000 0.324 43 G HA3 0.933 4.892 3.960 -0.000 0.000 0.324 43 G C -0.837 174.170 174.900 0.178 0.000 1.217 43 G CA 0.311 45.550 45.100 0.231 0.000 0.989 43 G HN 1.519 nan 8.290 nan 0.000 0.490 44 A N -0.939 122.004 122.820 0.205 0.000 2.557 44 A HA 0.867 5.187 4.320 -0.000 0.000 0.292 44 A C -0.755 176.961 177.584 0.220 0.000 1.139 44 A CA -0.334 51.816 52.037 0.188 0.000 0.665 44 A CB 1.326 20.430 19.000 0.172 0.000 1.285 44 A HN 1.401 nan 8.150 nan 0.000 0.433 45 S N -1.071 114.763 115.700 0.224 0.000 2.546 45 S HA 0.622 5.092 4.470 -0.000 0.000 0.274 45 S C -1.831 172.916 174.600 0.245 0.000 1.121 45 S CA -0.401 57.951 58.200 0.254 0.000 0.887 45 S CB 1.310 64.648 63.200 0.230 0.000 1.094 45 S HN 1.247 nan 8.310 nan 0.000 0.474 46 L N 5.472 126.856 121.223 0.269 0.000 2.260 46 L HA 0.543 4.883 4.340 -0.000 0.000 0.289 46 L C 0.606 177.598 176.870 0.203 0.000 1.057 46 L CA 0.115 55.102 54.840 0.245 0.000 0.811 46 L CB 0.549 42.755 42.059 0.244 0.000 1.184 46 L HN 0.783 nan 8.230 nan 0.000 0.429 47 I N 0.838 121.532 120.570 0.206 0.000 3.941 47 I HA 0.358 4.528 4.170 -0.000 0.000 0.321 47 I C 0.425 176.635 176.117 0.154 0.000 1.284 47 I CA 0.283 61.672 61.300 0.148 0.000 1.226 47 I CB 0.052 38.136 38.000 0.141 0.000 1.045 47 I HN 0.583 nan 8.210 nan 0.000 0.420 48 S N 0.490 116.336 115.700 0.244 0.000 2.800 48 S HA 0.236 4.706 4.470 -0.000 0.000 0.293 48 S C -0.023 174.817 174.600 0.401 0.000 1.209 48 S CA 0.005 58.383 58.200 0.298 0.000 0.884 48 S CB 0.952 64.338 63.200 0.309 0.000 1.244 48 S HN 0.253 nan 8.310 nan 0.000 0.540 49 D N -0.106 120.523 120.400 0.382 0.000 2.277 49 D HA 0.048 4.688 4.640 -0.000 0.000 0.208 49 D C 1.249 177.613 176.300 0.106 0.000 0.962 49 D CA 0.584 54.700 54.000 0.193 0.000 0.865 49 D CB -0.121 40.593 40.800 -0.143 0.000 0.939 49 D HN 0.488 nan 8.370 nan 0.000 0.510 50 R N -1.934 118.648 120.500 0.137 0.000 2.509 50 R HA 0.224 4.564 4.340 -0.000 0.000 0.297 50 R C -0.688 175.527 176.300 -0.141 0.000 0.951 50 R CA -0.342 55.744 56.100 -0.024 0.000 1.103 50 R CB 0.663 30.912 30.300 -0.086 0.000 1.283 50 R HN 0.023 nan 8.270 nan 0.000 0.534 51 W N -0.276 121.086 121.300 0.103 0.000 2.736 51 W HA 0.526 5.186 4.660 -0.000 0.000 0.335 51 W C -0.806 175.788 176.519 0.125 0.000 1.059 51 W CA -0.626 56.784 57.345 0.108 0.000 1.226 51 W CB 1.760 31.272 29.460 0.088 0.000 1.416 51 W HN -0.393 nan 8.180 nan 0.000 0.505 52 V N 4.000 124.160 119.914 0.410 0.000 2.709 52 V HA 0.474 4.594 4.120 -0.000 0.000 0.308 52 V C -1.243 175.044 176.094 0.321 0.000 1.062 52 V CA -1.044 61.436 62.300 0.300 0.000 0.901 52 V CB 1.905 33.855 31.823 0.211 0.000 1.003 52 V HN 0.319 nan 8.190 nan 0.000 0.425 53 L N 4.145 125.529 121.223 0.269 0.000 2.329 53 L HA 0.906 5.245 4.340 -0.000 0.000 0.279 53 L C -0.107 176.890 176.870 0.212 0.000 1.014 53 L CA 0.833 55.827 54.840 0.257 0.000 0.814 53 L CB 1.799 43.998 42.059 0.234 0.000 1.257 53 L HN 0.873 nan 8.230 nan 0.000 0.424 54 T N 2.759 117.427 114.554 0.191 0.000 2.645 54 T HA 0.838 5.188 4.350 -0.000 0.000 0.300 54 T C -1.397 173.350 174.700 0.079 0.000 1.210 54 T CA 0.015 62.191 62.100 0.126 0.000 1.034 54 T CB 1.107 70.033 68.868 0.097 0.000 1.537 54 T HN 0.864 nan 8.240 nan 0.000 0.492 55 A N 0.491 123.301 122.820 -0.017 0.000 2.310 55 A HA 0.751 5.071 4.320 -0.000 0.000 0.299 55 A C 1.469 178.929 177.584 -0.206 0.000 1.147 55 A CA 0.230 52.206 52.037 -0.102 0.000 0.818 55 A CB 0.434 19.331 19.000 -0.171 0.000 1.096 55 A HN 1.220 nan 8.150 nan 0.000 0.495 56 A N 1.212 123.872 122.820 -0.267 0.000 1.933 56 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 56 A C 1.780 179.177 177.584 -0.311 0.000 1.175 56 A CA 1.853 53.681 52.037 -0.349 0.000 0.628 56 A CB -1.034 17.539 19.000 -0.712 0.000 0.814 56 A HN 1.094 nan 8.150 nan 0.000 0.444 57 H N -1.886 116.988 119.070 -0.327 0.000 2.545 57 H HA -0.039 4.517 4.556 -0.000 0.000 0.282 57 H C 1.672 176.966 175.328 -0.057 0.000 1.020 57 H CA 1.297 57.277 56.048 -0.113 0.000 1.243 57 H CB -0.787 28.986 29.762 0.017 0.000 1.377 57 H HN 0.420 nan 8.280 nan 0.000 0.581 58 c N 0.748 119.109 118.600 -0.398 0.000 2.514 58 c HA 0.152 4.722 4.570 -0.000 0.000 0.271 58 c C 0.876 174.901 174.090 -0.108 0.000 1.399 58 c CA -0.545 55.641 56.329 -0.239 0.000 1.765 58 c CB -0.711 41.657 42.510 -0.237 0.000 1.893 58 c HN 0.078 nan 8.230 nan 0.000 0.531 59 L N -1.420 119.749 121.223 -0.090 0.000 2.298 59 L HA 0.268 4.608 4.340 -0.000 0.000 0.268 59 L C 1.643 178.491 176.870 -0.037 0.000 1.010 59 L CA -0.240 54.571 54.840 -0.047 0.000 0.812 59 L CB 0.398 42.444 42.059 -0.022 0.000 1.331 59 L HN -0.480 nan 8.230 nan 0.000 0.450 60 T N -0.028 114.523 114.554 -0.004 0.000 3.524 60 T HA -0.317 4.032 4.350 -0.000 0.000 0.230 60 T C 0.447 175.136 174.700 -0.018 0.000 0.956 60 T CA 1.401 63.495 62.100 -0.010 0.000 1.231 60 T CB -0.413 68.448 68.868 -0.012 0.000 0.752 60 T HN 0.349 nan 8.240 nan 0.000 0.540 61 E N 1.548 121.737 120.200 -0.019 0.000 1.961 61 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 61 E C -0.563 176.017 176.600 -0.033 0.000 1.520 61 E CA 0.076 56.461 56.400 -0.024 0.000 0.629 61 E CB -0.374 29.315 29.700 -0.018 0.000 1.008 61 E HN 0.520 nan 8.360 nan 0.000 0.294 62 N N 1.727 120.408 118.700 -0.032 0.000 4.647 62 N HA 0.033 4.773 4.740 -0.000 0.000 0.168 62 N C -1.637 173.858 175.510 -0.026 0.000 1.199 62 N CA 0.208 53.238 53.050 -0.033 0.000 0.960 62 N CB 0.393 38.855 38.487 -0.041 0.000 1.638 62 N HN 0.318 nan 8.380 nan 0.000 0.911 63 D N 0.478 120.864 120.400 -0.022 0.000 2.715 63 D HA 0.109 4.749 4.640 -0.000 0.000 0.418 63 D C 0.199 176.493 176.300 -0.010 0.000 1.290 63 D CA -0.248 53.742 54.000 -0.018 0.000 1.005 63 D CB -0.472 40.312 40.800 -0.027 0.000 1.631 63 D HN 0.348 nan 8.370 nan 0.000 0.375 64 L N -1.559 119.662 121.223 -0.003 0.000 2.332 64 L HA 0.819 5.159 4.340 -0.000 0.000 0.269 64 L C -0.958 175.946 176.870 0.058 0.000 1.016 64 L CA -1.457 53.395 54.840 0.019 0.000 0.809 64 L CB 1.047 43.109 42.059 0.004 0.000 1.280 64 L HN -0.251 nan 8.230 nan 0.000 0.447 65 L N 1.525 122.822 121.223 0.124 0.000 2.295 65 L HA 0.310 4.650 4.340 -0.000 0.000 0.285 65 L C 0.186 177.126 176.870 0.116 0.000 1.035 65 L CA -0.199 54.721 54.840 0.135 0.000 0.806 65 L CB 0.543 42.733 42.059 0.219 0.000 1.214 65 L HN -0.078 nan 8.230 nan 0.000 0.426 66 V N 5.780 125.738 119.914 0.072 0.000 2.311 66 V HA 0.320 4.440 4.120 -0.000 0.000 0.275 66 V C 0.422 176.545 176.094 0.049 0.000 1.022 66 V CA -0.813 61.528 62.300 0.069 0.000 0.830 66 V CB -0.026 31.833 31.823 0.060 0.000 1.012 66 V HN -0.036 nan 8.190 nan 0.000 0.452 67 R N 5.938 126.457 120.500 0.032 0.000 2.215 67 R HA 0.649 4.989 4.340 -0.000 0.000 0.336 67 R C -0.905 175.410 176.300 0.024 0.000 0.996 67 R CA -0.391 55.699 56.100 -0.017 0.000 0.847 67 R CB 1.414 31.643 30.300 -0.119 0.000 1.127 67 R HN 0.572 nan 8.270 nan 0.000 0.465 68 I N 1.392 121.988 120.570 0.044 0.000 2.354 68 I HA 0.401 4.571 4.170 -0.000 0.000 0.292 68 I C 0.956 177.119 176.117 0.076 0.000 0.989 68 I CA -0.402 60.953 61.300 0.092 0.000 1.188 68 I CB 1.872 39.940 38.000 0.113 0.000 1.342 68 I HN 0.951 nan 8.210 nan 0.000 0.457 69 G N 4.161 113.027 108.800 0.111 0.000 2.148 69 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.203 69 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.203 69 G C 0.096 175.047 174.900 0.085 0.000 0.993 69 G CA -0.589 44.574 45.100 0.105 0.000 0.661 69 G HN 0.571 nan 8.290 nan 0.000 0.518 70 K N -0.528 119.952 120.400 0.134 0.000 2.126 70 K HA 0.539 4.859 4.320 -0.000 0.000 0.257 70 K C 0.767 177.621 176.600 0.423 0.000 1.007 70 K CA -0.374 56.010 56.287 0.161 0.000 0.928 70 K CB 1.339 33.828 32.500 -0.018 0.000 1.013 70 K HN 0.340 nan 8.250 nan 0.000 0.473 71 H N -0.428 118.792 119.070 0.250 0.000 1.955 71 H HA 0.057 4.613 4.556 -0.000 0.000 0.196 71 H C 0.032 175.593 175.328 0.389 0.000 0.891 71 H CA -0.011 56.198 56.048 0.268 0.000 1.001 71 H CB 0.989 30.800 29.762 0.082 0.000 1.195 71 H HN 0.521 nan 8.280 nan 0.000 0.384 72 S N 1.198 116.954 115.700 0.094 0.000 2.549 72 S HA 0.107 4.577 4.470 -0.000 0.000 0.279 72 S C 1.288 175.836 174.600 -0.087 0.000 1.321 72 S CA -0.334 57.870 58.200 0.008 0.000 1.054 72 S CB 1.279 64.471 63.200 -0.013 0.000 0.899 72 S HN 0.484 nan 8.310 nan 0.000 0.497 73 R N 2.158 122.592 120.500 -0.111 0.000 2.062 73 R HA -0.077 4.263 4.340 -0.000 0.000 0.229 73 R C 1.723 177.849 176.300 -0.290 0.000 1.128 73 R CA 0.943 56.806 56.100 -0.396 0.000 0.960 73 R CB -0.198 30.041 30.300 -0.102 0.000 0.855 73 R HN 0.553 nan 8.270 nan 0.000 0.432 74 T N -0.595 113.876 114.554 -0.139 0.000 2.939 74 T HA 0.117 4.467 4.350 -0.000 0.000 0.254 74 T C 1.488 176.130 174.700 -0.098 0.000 1.041 74 T CA -0.397 61.645 62.100 -0.097 0.000 1.142 74 T CB -0.052 68.793 68.868 -0.038 0.000 0.874 74 T HN -0.185 nan 8.240 nan 0.000 0.452 75 R N 0.987 121.440 120.500 -0.079 0.000 2.491 75 R HA 0.055 4.395 4.340 -0.000 0.000 0.283 75 R C 0.119 176.376 176.300 -0.071 0.000 1.072 75 R CA -0.302 55.767 56.100 -0.050 0.000 1.048 75 R CB 0.596 30.877 30.300 -0.031 0.000 0.983 75 R HN -0.093 nan 8.270 nan 0.000 0.450 76 Y N 3.838 124.059 120.300 -0.132 0.000 2.555 76 Y HA 0.051 4.601 4.550 -0.000 0.000 0.447 76 Y C 0.024 175.857 175.900 -0.111 0.000 1.389 76 Y CA -0.525 57.488 58.100 -0.144 0.000 2.017 76 Y CB 0.603 38.986 38.460 -0.130 0.000 1.787 76 Y HN -0.131 nan 8.280 nan 0.000 0.655 77 R N 0.890 121.129 120.500 -0.436 0.000 2.633 77 R HA 0.013 4.353 4.340 -0.000 0.000 0.256 77 R C -0.700 175.518 176.300 -0.138 0.000 1.131 77 R CA -0.033 55.981 56.100 -0.143 0.000 0.994 77 R CB 0.826 31.206 30.300 0.134 0.000 1.261 77 R HN 0.262 nan 8.270 nan 0.000 0.446 78 N N 2.817 121.462 118.700 -0.092 0.000 2.965 78 N HA -0.152 4.588 4.740 -0.000 0.000 0.232 78 N C 0.461 175.897 175.510 -0.122 0.000 0.913 78 N CA 0.822 53.829 53.050 -0.072 0.000 0.981 78 N CB -0.364 38.096 38.487 -0.046 0.000 1.077 78 N HN 0.341 nan 8.380 nan 0.000 0.589 79 I N -0.004 120.433 120.570 -0.222 0.000 3.345 79 I HA 0.024 4.194 4.170 -0.000 0.000 0.258 79 I C 1.005 177.014 176.117 -0.181 0.000 1.134 79 I CA -0.047 61.071 61.300 -0.303 0.000 1.457 79 I CB 0.054 37.754 38.000 -0.500 0.000 1.425 79 I HN 0.178 nan 8.210 nan 0.000 0.461 80 E N 3.401 123.451 120.200 -0.251 0.000 2.331 80 E HA 0.327 4.677 4.350 -0.000 0.000 0.272 80 E C -0.910 175.612 176.600 -0.129 0.000 1.036 80 E CA -0.498 55.786 56.400 -0.193 0.000 0.864 80 E CB 1.030 30.554 29.700 -0.293 0.000 1.035 80 E HN 0.150 nan 8.360 nan 0.000 0.408 81 K N 3.436 123.810 120.400 -0.042 0.000 2.345 81 K HA 0.453 4.773 4.320 -0.000 0.000 0.255 81 K C -0.761 175.847 176.600 0.013 0.000 0.934 81 K CA -0.615 55.675 56.287 0.004 0.000 0.801 81 K CB 1.782 34.299 32.500 0.029 0.000 1.137 81 K HN 0.512 nan 8.250 nan 0.000 0.424 82 I N 2.066 122.653 120.570 0.030 0.000 2.355 82 I HA 0.223 4.393 4.170 -0.000 0.000 0.288 82 I C -0.180 175.952 176.117 0.025 0.000 0.999 82 I CA -0.393 60.923 61.300 0.027 0.000 1.163 82 I CB 1.770 39.793 38.000 0.038 0.000 1.316 82 I HN 0.528 nan 8.210 nan 0.000 0.454 83 S N 6.140 121.853 115.700 0.023 0.000 2.747 83 S HA 0.642 5.112 4.470 -0.000 0.000 0.300 83 S C -0.472 174.133 174.600 0.008 0.000 1.121 83 S CA -0.675 57.531 58.200 0.011 0.000 0.995 83 S CB 1.936 65.140 63.200 0.006 0.000 1.113 83 S HN 0.476 nan 8.310 nan 0.000 0.547 84 M N 1.737 121.332 119.600 -0.009 0.000 2.591 84 M HA 0.497 4.976 4.480 -0.000 0.000 0.306 84 M C -1.844 174.434 176.300 -0.037 0.000 1.190 84 M CA -0.915 54.377 55.300 -0.014 0.000 0.889 84 M CB 1.451 34.042 32.600 -0.015 0.000 1.728 84 M HN 0.553 nan 8.290 nan 0.000 0.458 85 L N 2.916 124.114 121.223 -0.042 0.000 2.369 85 L HA 0.148 4.488 4.340 -0.000 0.000 0.279 85 L C 1.442 178.255 176.870 -0.093 0.000 1.108 85 L CA 0.028 54.825 54.840 -0.072 0.000 0.852 85 L CB 0.316 42.337 42.059 -0.062 0.000 1.169 85 L HN 0.817 nan 8.230 nan 0.000 0.452 86 E N 2.717 122.843 120.200 -0.125 0.000 2.028 86 E HA -0.087 4.263 4.350 -0.000 0.000 0.190 86 E C 0.168 176.682 176.600 -0.143 0.000 0.984 86 E CA 1.009 57.337 56.400 -0.119 0.000 0.800 86 E CB 0.536 30.156 29.700 -0.134 0.000 0.758 86 E HN 0.351 nan 8.360 nan 0.000 0.448 87 K N 0.153 120.427 120.400 -0.210 0.000 2.525 87 K HA 0.426 4.746 4.320 -0.000 0.000 0.254 87 K C -1.520 174.777 176.600 -0.505 0.000 0.934 87 K CA -0.365 55.715 56.287 -0.346 0.000 0.802 87 K CB 1.529 33.845 32.500 -0.307 0.000 1.295 87 K HN 0.007 nan 8.250 nan 0.000 0.433 88 I N 4.354 124.603 120.570 -0.535 0.000 2.412 88 I HA 0.399 4.569 4.170 -0.000 0.000 0.296 88 I C -0.902 174.889 176.117 -0.544 0.000 0.987 88 I CA -0.966 60.124 61.300 -0.350 0.000 1.180 88 I CB 1.101 39.020 38.000 -0.136 0.000 1.340 88 I HN 0.532 nan 8.210 nan 0.000 0.455 89 Y N 6.161 126.586 120.300 0.207 0.000 2.349 89 Y HA 0.510 5.060 4.550 -0.000 0.000 0.324 89 Y C -0.156 175.959 175.900 0.358 0.000 1.005 89 Y CA -0.601 57.645 58.100 0.244 0.000 1.240 89 Y CB 1.028 39.608 38.460 0.200 0.000 1.117 89 Y HN 0.302 nan 8.280 nan 0.000 0.463 90 I N 3.201 124.013 120.570 0.403 0.000 2.440 90 I HA 0.144 4.314 4.170 -0.000 0.000 0.294 90 I C 0.485 176.848 176.117 0.409 0.000 0.995 90 I CA -0.896 60.609 61.300 0.342 0.000 1.306 90 I CB 0.783 38.911 38.000 0.215 0.000 1.407 90 I HN 0.613 nan 8.210 nan 0.000 0.501 91 H N 8.561 127.721 119.070 0.150 0.000 3.107 91 H HA 0.030 4.586 4.556 -0.000 0.000 0.301 91 H C -1.613 173.801 175.328 0.144 0.000 0.981 91 H CA -1.287 54.715 56.048 -0.077 0.000 1.443 91 H CB 1.110 30.523 29.762 -0.582 0.000 1.479 91 H HN 0.361 nan 8.280 nan 0.000 0.564 92 P HA -0.104 nan 4.420 nan 0.000 0.228 92 P C 0.765 178.230 177.300 0.274 0.000 1.151 92 P CA 0.867 64.097 63.100 0.216 0.000 0.770 92 P CB 0.468 32.255 31.700 0.146 0.000 0.786 93 R N -1.365 119.429 120.500 0.490 0.000 2.543 93 R HA 0.131 4.471 4.340 -0.000 0.000 0.323 93 R C -0.011 176.355 176.300 0.109 0.000 1.002 93 R CA -0.630 55.618 56.100 0.247 0.000 1.106 93 R CB -0.018 30.406 30.300 0.206 0.000 1.280 93 R HN -0.099 nan 8.270 nan 0.000 0.549 94 Y N 1.920 122.277 120.300 0.095 0.000 2.544 94 Y HA -0.007 4.543 4.550 -0.000 0.000 0.330 94 Y C -0.684 175.224 175.900 0.014 0.000 1.136 94 Y CA -1.268 56.844 58.100 0.020 0.000 1.417 94 Y CB 0.357 38.890 38.460 0.121 0.000 1.229 94 Y HN -0.390 nan 8.280 nan 0.000 0.532 95 N N 7.868 126.131 118.700 -0.728 0.000 2.443 95 N HA 0.081 4.821 4.740 -0.000 0.000 0.269 95 N C -0.496 174.460 175.510 -0.923 0.000 0.985 95 N CA -0.536 52.033 53.050 -0.802 0.000 0.921 95 N CB 0.812 38.996 38.487 -0.505 0.000 1.195 95 N HN 0.835 nan 8.380 nan 0.000 0.492 96 W N 2.295 123.161 121.300 -0.723 0.000 3.433 96 W HA 0.227 4.887 4.660 -0.000 0.000 0.376 96 W C 0.580 176.927 176.519 -0.287 0.000 1.160 96 W CA -0.497 56.570 57.345 -0.463 0.000 1.832 96 W CB -1.194 28.140 29.460 -0.209 0.000 1.011 96 W HN 0.798 nan 8.180 nan 0.000 0.766 97 E N 2.117 122.123 120.200 -0.323 0.000 3.211 97 E HA -0.428 3.922 4.350 -0.000 0.000 0.393 97 E C 1.188 177.616 176.600 -0.286 0.000 1.515 97 E CA 2.688 58.903 56.400 -0.308 0.000 1.385 97 E CB -1.347 28.129 29.700 -0.373 0.000 1.616 97 E HN 0.282 nan 8.360 nan 0.000 0.489 98 N N 1.396 119.921 118.700 -0.292 0.000 2.373 98 N HA 0.070 4.810 4.740 -0.000 0.000 0.181 98 N C 0.998 176.330 175.510 -0.297 0.000 1.082 98 N CA 1.045 53.937 53.050 -0.264 0.000 0.885 98 N CB 0.263 38.636 38.487 -0.190 0.000 0.977 98 N HN 0.495 nan 8.380 nan 0.000 0.462 99 L N 0.063 121.096 121.223 -0.316 0.000 4.291 99 L HA -0.219 4.121 4.340 -0.000 0.000 0.413 99 L C -0.599 176.266 176.870 -0.008 0.000 1.162 99 L CA 0.484 55.190 54.840 -0.223 0.000 0.961 99 L CB -2.584 39.169 42.059 -0.511 0.000 2.095 99 L HN 0.421 nan 8.230 nan 0.000 0.838 100 D N -0.131 120.232 120.400 -0.061 0.000 2.304 100 D HA 0.521 5.161 4.640 -0.000 0.000 0.247 100 D C 0.894 177.229 176.300 0.059 0.000 1.089 100 D CA -0.102 53.898 54.000 0.001 0.000 0.910 100 D CB 0.490 41.241 40.800 -0.082 0.000 1.199 100 D HN 0.178 nan 8.370 nan 0.000 0.426 101 R N 1.350 121.845 120.500 -0.008 0.000 3.422 101 R HA -0.191 4.149 4.340 -0.000 0.000 0.267 101 R C -0.900 175.410 176.300 0.017 0.000 1.074 101 R CA 0.483 56.484 56.100 -0.165 0.000 0.718 101 R CB -1.457 28.471 30.300 -0.621 0.000 1.157 101 R HN 0.446 nan 8.270 nan 0.000 0.440 102 D N 1.122 121.603 120.400 0.134 0.000 2.498 102 D HA 0.271 4.911 4.640 -0.000 0.000 0.229 102 D C -0.201 176.066 176.300 -0.054 0.000 1.188 102 D CA 0.340 54.336 54.000 -0.007 0.000 1.028 102 D CB 0.117 41.032 40.800 0.193 0.000 1.087 102 D HN 0.355 nan 8.370 nan 0.000 0.510 103 I N 0.910 121.410 120.570 -0.117 0.000 2.827 103 I HA 0.643 4.813 4.170 -0.000 0.000 0.298 103 I C -1.850 174.282 176.117 0.024 0.000 1.235 103 I CA -0.649 60.633 61.300 -0.031 0.000 1.021 103 I CB 1.798 39.763 38.000 -0.059 0.000 1.259 103 I HN 0.244 nan 8.210 nan 0.000 0.427 104 A N 7.287 130.226 122.820 0.198 0.000 2.540 104 A HA 0.696 5.016 4.320 -0.000 0.000 0.297 104 A C -2.036 175.801 177.584 0.420 0.000 1.056 104 A CA -0.447 51.797 52.037 0.345 0.000 0.700 104 A CB 1.450 20.555 19.000 0.175 0.000 1.280 104 A HN 0.626 nan 8.150 nan 0.000 0.398 105 L N 1.885 123.446 121.223 0.563 0.000 2.334 105 L HA 0.748 5.088 4.340 -0.000 0.000 0.272 105 L C -0.367 176.846 176.870 0.572 0.000 1.020 105 L CA -0.546 54.628 54.840 0.557 0.000 0.812 105 L CB 1.873 44.229 42.059 0.496 0.000 1.264 105 L HN 0.796 nan 8.230 nan 0.000 0.439 106 M N 3.015 122.925 119.600 0.515 0.000 2.224 106 M HA 0.362 4.842 4.480 -0.000 0.000 0.281 106 M C -0.966 175.314 176.300 -0.033 0.000 1.025 106 M CA -0.517 54.916 55.300 0.222 0.000 0.954 106 M CB 2.442 35.109 32.600 0.112 0.000 1.639 106 M HN 0.332 nan 8.290 nan 0.000 0.461 107 K N 3.743 123.892 120.400 -0.419 0.000 2.227 107 K HA 0.588 4.908 4.320 -0.000 0.000 0.280 107 K C -1.115 175.230 176.600 -0.424 0.000 1.041 107 K CA -0.443 55.293 56.287 -0.919 0.000 0.905 107 K CB 0.920 32.744 32.500 -1.125 0.000 1.068 107 K HN 0.721 nan 8.250 nan 0.000 0.470 108 L N 4.568 125.580 121.223 -0.352 0.000 2.349 108 L HA 0.128 4.468 4.340 -0.000 0.000 0.275 108 L C 1.395 178.163 176.870 -0.170 0.000 1.115 108 L CA -0.514 54.218 54.840 -0.180 0.000 0.820 108 L CB 0.895 42.891 42.059 -0.105 0.000 1.135 108 L HN 0.711 nan 8.230 nan 0.000 0.445 109 K N 2.189 122.520 120.400 -0.114 0.000 2.074 109 K HA -0.155 4.165 4.320 -0.000 0.000 0.209 109 K C 0.561 177.115 176.600 -0.078 0.000 1.048 109 K CA 1.563 57.797 56.287 -0.089 0.000 0.926 109 K CB 0.215 32.678 32.500 -0.061 0.000 0.713 109 K HN 0.404 nan 8.250 nan 0.000 0.444 110 K N -0.301 120.058 120.400 -0.069 0.000 2.422 110 K HA 0.364 4.684 4.320 -0.000 0.000 0.251 110 K C -2.677 173.886 176.600 -0.063 0.000 0.933 110 K CA -2.721 53.531 56.287 -0.058 0.000 0.798 110 K CB 1.668 34.143 32.500 -0.042 0.000 1.238 110 K HN -0.486 nan 8.250 nan 0.000 0.428 111 P HA -0.010 nan 4.420 nan 0.000 0.267 111 P C -0.369 176.876 177.300 -0.092 0.000 1.205 111 P CA -0.347 62.707 63.100 -0.077 0.000 0.765 111 P CB 0.976 32.626 31.700 -0.083 0.000 0.828 112 V N 3.376 123.240 119.914 -0.084 0.000 2.732 112 V HA 0.453 4.573 4.120 -0.000 0.000 0.297 112 V C 0.117 176.073 176.094 -0.231 0.000 1.060 112 V CA -0.380 61.876 62.300 -0.073 0.000 1.038 112 V CB 0.836 32.684 31.823 0.041 0.000 1.003 112 V HN 0.767 nan 8.190 nan 0.000 0.481 113 A N 6.323 129.050 122.820 -0.156 0.000 2.290 113 A HA 0.739 5.059 4.320 -0.000 0.000 0.310 113 A C -0.549 177.012 177.584 -0.039 0.000 1.202 113 A CA -0.496 51.406 52.037 -0.224 0.000 0.837 113 A CB 0.250 19.191 19.000 -0.098 0.000 1.139 113 A HN 0.680 nan 8.150 nan 0.000 0.509 114 F N 1.480 121.460 119.950 0.051 0.000 2.403 114 F HA 0.556 5.083 4.527 -0.000 0.000 0.320 114 F C 1.344 177.192 175.800 0.081 0.000 1.176 114 F CA 0.076 58.120 58.000 0.073 0.000 1.206 114 F CB 0.793 39.840 39.000 0.079 0.000 1.235 114 F HN 0.789 nan 8.300 nan 0.000 0.565 115 S N -1.185 114.700 115.700 0.309 0.000 2.815 115 S HA 0.271 4.741 4.470 -0.000 0.000 0.296 115 S C -0.093 174.511 174.600 0.006 0.000 1.224 115 S CA -0.739 57.553 58.200 0.152 0.000 0.938 115 S CB 0.936 64.243 63.200 0.178 0.000 1.285 115 S HN 0.320 nan 8.310 nan 0.000 0.549 116 D N 0.178 120.447 120.400 -0.219 0.000 2.264 116 D HA 0.082 4.722 4.640 -0.000 0.000 0.208 116 D C 0.880 176.789 176.300 -0.650 0.000 0.966 116 D CA 1.419 55.101 54.000 -0.531 0.000 0.864 116 D CB -0.306 39.950 40.800 -0.908 0.000 0.933 116 D HN 0.579 nan 8.370 nan 0.000 0.499 117 Y N -0.394 119.891 120.300 -0.025 0.000 2.458 117 Y HA 0.340 4.890 4.550 -0.000 0.000 0.254 117 Y C 0.823 176.706 175.900 -0.028 0.000 1.120 117 Y CA -0.189 57.880 58.100 -0.052 0.000 1.282 117 Y CB 0.698 39.135 38.460 -0.038 0.000 1.109 117 Y HN -0.192 nan 8.280 nan 0.000 0.526 118 I N 0.150 120.801 120.570 0.133 0.000 2.466 118 I HA 0.434 4.604 4.170 -0.000 0.000 0.289 118 I C -1.274 174.925 176.117 0.137 0.000 1.026 118 I CA -0.687 60.711 61.300 0.163 0.000 1.078 118 I CB 1.951 40.107 38.000 0.261 0.000 1.249 118 I HN 0.024 nan 8.210 nan 0.000 0.429 119 H N 6.410 125.419 119.070 -0.101 0.000 3.153 119 H HA 0.292 4.848 4.556 -0.000 0.000 0.323 119 H C -2.949 172.331 175.328 -0.079 0.000 1.096 119 H CA -0.597 55.266 56.048 -0.309 0.000 1.385 119 H CB 2.875 32.527 29.762 -0.183 0.000 2.027 119 H HN 0.265 nan 8.280 nan 0.000 0.499 120 P HA 0.132 nan 4.420 nan 0.000 0.274 120 P C -0.542 176.786 177.300 0.047 0.000 1.231 120 P CA -0.340 62.689 63.100 -0.119 0.000 0.790 120 P CB 1.553 33.106 31.700 -0.245 0.000 0.951 121 V N 0.640 120.516 119.914 -0.063 0.000 2.997 121 V HA 0.379 4.498 4.120 -0.000 0.000 0.311 121 V C 0.605 176.526 176.094 -0.288 0.000 1.066 121 V CA -0.638 61.376 62.300 -0.478 0.000 1.039 121 V CB 0.498 31.887 31.823 -0.724 0.000 1.081 121 V HN 0.601 nan 8.190 nan 0.000 0.467 122 C N 2.102 121.165 119.300 -0.394 0.000 2.398 122 C HA 0.626 5.086 4.460 -0.000 0.000 0.364 122 C C 0.288 175.242 174.990 -0.061 0.000 1.219 122 C CA -0.611 58.236 59.018 -0.285 0.000 2.312 122 C CB 0.296 27.620 27.740 -0.694 0.000 2.428 122 C HN 0.756 nan 8.230 nan 0.000 0.564 123 L N 4.381 125.669 121.223 0.110 0.000 2.325 123 L HA 0.408 4.748 4.340 -0.000 0.000 0.279 123 L C -1.873 175.219 176.870 0.371 0.000 1.054 123 L CA -1.419 53.548 54.840 0.211 0.000 0.804 123 L CB 1.217 43.365 42.059 0.149 0.000 1.200 123 L HN 0.456 nan 8.230 nan 0.000 0.436 124 P HA 0.034 nan 4.420 nan 0.000 0.268 124 P C -1.476 175.981 177.300 0.262 0.000 1.204 124 P CA -0.198 63.036 63.100 0.223 0.000 0.768 124 P CB 0.755 32.579 31.700 0.207 0.000 0.842 125 D N 2.478 122.903 120.400 0.042 0.000 2.268 125 D HA 0.157 4.797 4.640 -0.000 0.000 0.249 125 D C 1.135 177.332 176.300 -0.170 0.000 1.008 125 D CA -0.950 53.104 54.000 0.090 0.000 0.939 125 D CB 1.715 42.538 40.800 0.038 0.000 1.170 125 D HN 0.257 nan 8.370 nan 0.000 0.468 126 R N 0.264 120.707 120.500 -0.095 0.000 2.190 126 R HA -0.257 4.083 4.340 -0.000 0.000 0.255 126 R C 1.597 177.657 176.300 -0.399 0.000 1.143 126 R CA 1.951 57.823 56.100 -0.380 0.000 0.965 126 R CB -0.020 30.266 30.300 -0.024 0.000 0.889 126 R HN 0.495 nan 8.270 nan 0.000 0.448 127 E N -0.021 120.032 120.200 -0.245 0.000 2.072 127 E HA -0.053 4.297 4.350 -0.000 0.000 0.190 127 E C 0.227 176.659 176.600 -0.280 0.000 0.982 127 E CA 0.874 57.142 56.400 -0.220 0.000 0.803 127 E CB -0.222 29.390 29.700 -0.147 0.000 0.755 127 E HN 0.283 nan 8.360 nan 0.000 0.453 128 T N 1.730 116.076 114.554 -0.346 0.000 2.793 128 T HA 0.134 4.484 4.350 -0.000 0.000 0.289 128 T C 1.220 175.699 174.700 -0.368 0.000 0.956 128 T CA 0.442 62.290 62.100 -0.420 0.000 1.177 128 T CB 0.299 68.752 68.868 -0.691 0.000 0.897 128 T HN 0.207 nan 8.240 nan 0.000 0.533 129 L N 0.901 122.057 121.223 -0.111 0.000 2.260 129 L HA -0.216 4.124 4.340 -0.000 0.000 0.472 129 L C -0.094 176.692 176.870 -0.140 0.000 0.712 129 L CA 0.657 55.483 54.840 -0.022 0.000 3.149 129 L CB -0.534 41.498 42.059 -0.046 0.000 0.710 129 L HN 0.105 nan 8.230 nan 0.000 0.750 130 L N 2.898 123.967 121.223 -0.257 0.000 2.415 130 L HA 0.107 4.447 4.340 -0.000 0.000 0.269 130 L C -0.384 176.244 176.870 -0.404 0.000 1.244 130 L CA 0.197 54.829 54.840 -0.347 0.000 1.113 130 L CB -0.416 41.433 42.059 -0.349 0.000 1.352 130 L HN -0.139 nan 8.230 nan 0.000 0.433 131 Q N 1.860 121.337 119.800 -0.539 0.000 2.331 131 Q HA 0.558 4.898 4.340 -0.000 0.000 0.272 131 Q C -0.448 175.286 176.000 -0.442 0.000 1.062 131 Q CA -0.892 54.531 55.803 -0.634 0.000 0.806 131 Q CB 2.708 30.739 28.738 -1.178 0.000 1.312 131 Q HN 0.572 nan 8.270 nan 0.000 0.431 132 A N 0.721 123.372 122.820 -0.281 0.000 2.565 132 A HA 0.399 4.719 4.320 -0.000 0.000 0.237 132 A C 1.251 178.793 177.584 -0.070 0.000 1.053 132 A CA 1.368 53.308 52.037 -0.162 0.000 0.755 132 A CB -0.554 18.367 19.000 -0.132 0.000 0.980 132 A HN 1.117 nan 8.150 nan 0.000 0.506 133 G N 0.409 109.205 108.800 -0.006 0.000 2.268 133 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.240 133 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.240 133 G C 0.123 175.144 174.900 0.202 0.000 1.010 133 G CA 0.463 45.614 45.100 0.086 0.000 0.618 133 G HN 0.817 nan 8.290 nan 0.000 0.516 134 Y N 2.155 122.408 120.300 -0.078 0.000 2.359 134 Y HA 0.536 5.086 4.550 -0.000 0.000 0.330 134 Y C 1.226 177.092 175.900 -0.057 0.000 1.143 134 Y CA -0.642 57.415 58.100 -0.072 0.000 1.318 134 Y CB 0.659 39.065 38.460 -0.091 0.000 1.234 134 Y HN 0.134 nan 8.280 nan 0.000 0.522 135 K N 1.639 122.072 120.400 0.056 0.000 2.118 135 K HA 0.662 4.982 4.320 -0.000 0.000 0.267 135 K C 0.263 176.850 176.600 -0.022 0.000 0.991 135 K CA -0.533 55.761 56.287 0.012 0.000 0.916 135 K CB 1.250 33.739 32.500 -0.019 0.000 1.041 135 K HN 0.866 nan 8.250 nan 0.000 0.455 136 G N 0.875 109.599 108.800 -0.126 0.000 2.730 136 G HA2 0.513 4.473 3.960 -0.000 0.000 0.289 136 G HA3 0.513 4.473 3.960 -0.000 0.000 0.289 136 G C -1.488 173.069 174.900 -0.572 0.000 1.341 136 G CA -0.666 44.115 45.100 -0.531 0.000 0.932 136 G HN 0.503 nan 8.290 nan 0.000 0.481 137 R N -0.416 119.742 120.500 -0.570 0.000 2.562 137 R HA 0.674 5.014 4.340 -0.000 0.000 0.298 137 R C -1.476 174.648 176.300 -0.293 0.000 0.961 137 R CA -0.452 55.479 56.100 -0.281 0.000 0.881 137 R CB 2.071 32.345 30.300 -0.043 0.000 1.159 137 R HN 0.324 nan 8.270 nan 0.000 0.450 138 V N 3.028 122.875 119.914 -0.112 0.000 2.588 138 V HA 0.493 4.613 4.120 -0.000 0.000 0.304 138 V C -0.380 175.716 176.094 0.002 0.000 1.042 138 V CA -0.702 61.616 62.300 0.030 0.000 0.877 138 V CB 1.947 33.880 31.823 0.185 0.000 0.996 138 V HN 1.010 nan 8.190 nan 0.000 0.425 139 T N 0.532 115.082 114.554 -0.006 0.000 2.907 139 T HA 0.978 5.328 4.350 -0.000 0.000 0.292 139 T C -0.124 174.491 174.700 -0.142 0.000 1.043 139 T CA -0.417 61.614 62.100 -0.114 0.000 1.003 139 T CB 2.200 70.966 68.868 -0.170 0.000 1.084 139 T HN 1.460 nan 8.240 nan 0.000 0.483 140 G N -0.343 108.279 108.800 -0.297 0.000 2.325 140 G HA2 0.392 4.352 3.960 -0.000 0.000 0.297 140 G HA3 0.392 4.352 3.960 -0.000 0.000 0.297 140 G C -1.274 173.442 174.900 -0.306 0.000 1.448 140 G CA -0.883 44.057 45.100 -0.266 0.000 0.838 140 G HN 0.683 nan 8.290 nan 0.000 0.579 141 W N 1.114 122.425 121.300 0.017 0.000 2.966 141 W HA 0.383 5.042 4.660 -0.000 0.000 0.406 141 W C 1.091 177.618 176.519 0.012 0.000 1.027 141 W CA -0.198 57.149 57.345 0.003 0.000 1.930 141 W CB 0.946 30.407 29.460 0.002 0.000 1.144 141 W HN 0.828 nan 8.180 nan 0.000 0.626 142 G N 1.513 110.427 108.800 0.189 0.000 2.683 142 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.260 142 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.260 142 G C 0.357 175.305 174.900 0.080 0.000 1.238 142 G CA -0.418 44.756 45.100 0.123 0.000 0.934 142 G HN -0.081 nan 8.290 nan 0.000 0.534 143 N N -0.952 117.775 118.700 0.046 0.000 2.329 143 N HA -0.011 4.729 4.740 -0.000 0.000 0.237 143 N C 1.314 176.832 175.510 0.015 0.000 1.258 143 N CA -0.078 52.984 53.050 0.020 0.000 0.866 143 N CB 0.903 39.379 38.487 -0.018 0.000 1.102 143 N HN 0.333 nan 8.380 nan 0.000 0.440 144 L N -0.162 121.068 121.223 0.012 0.000 2.529 144 L HA 0.159 4.499 4.340 -0.000 0.000 0.223 144 L C 0.488 177.357 176.870 -0.002 0.000 1.113 144 L CA 0.731 55.577 54.840 0.010 0.000 0.861 144 L CB 0.027 42.096 42.059 0.016 0.000 1.012 144 L HN 0.268 nan 8.230 nan 0.000 0.461 145 K N 0.028 120.416 120.400 -0.019 0.000 2.536 145 K HA 0.247 4.567 4.320 -0.000 0.000 0.269 145 K C -1.038 175.508 176.600 -0.091 0.000 0.965 145 K CA -0.622 55.644 56.287 -0.035 0.000 0.860 145 K CB 2.075 34.567 32.500 -0.014 0.000 1.423 145 K HN -0.171 nan 8.250 nan 0.000 0.438 146 E N 1.318 121.438 120.200 -0.134 0.000 2.415 146 E HA 0.100 4.450 4.350 -0.000 0.000 0.260 146 E C -0.952 175.403 176.600 -0.408 0.000 1.016 146 E CA 0.792 57.015 56.400 -0.296 0.000 0.924 146 E CB 0.463 29.987 29.700 -0.292 0.000 0.961 146 E HN 0.339 nan 8.360 nan 0.000 0.459 147 T N 4.765 119.004 114.554 -0.525 0.000 3.041 147 T HA 0.171 4.521 4.350 -0.000 0.000 0.321 147 T C -0.108 174.364 174.700 -0.380 0.000 1.184 147 T CA -0.740 61.142 62.100 -0.363 0.000 1.050 147 T CB 0.508 69.320 68.868 -0.093 0.000 1.159 147 T HN 0.550 nan 8.240 nan 0.000 0.469 148 W N 1.813 123.127 121.300 0.023 0.000 3.316 148 W HA 0.110 4.770 4.660 -0.000 0.000 0.327 148 W C 1.264 177.793 176.519 0.017 0.000 1.232 148 W CA -0.731 56.626 57.345 0.020 0.000 1.805 148 W CB -0.014 29.456 29.460 0.017 0.000 1.090 148 W HN 0.638 nan 8.180 nan 0.000 0.654 149 K N 0.544 120.958 120.400 0.023 0.000 2.396 149 K HA -0.300 4.020 4.320 -0.000 0.000 0.203 149 K C 1.301 177.917 176.600 0.026 0.000 1.033 149 K CA 0.614 56.916 56.287 0.024 0.000 0.935 149 K CB 0.161 32.675 32.500 0.023 0.000 0.755 149 K HN 0.371 nan 8.250 nan 0.000 0.501 150 G N -0.135 108.681 108.800 0.025 0.000 4.933 150 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.285 150 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.285 150 G C -1.287 173.630 174.900 0.029 0.000 1.596 150 G CA -0.546 44.569 45.100 0.026 0.000 1.081 150 G HN -0.014 nan 8.290 nan 0.000 0.710 151 Q N 3.220 123.043 119.800 0.038 0.000 2.248 151 Q HA 0.299 4.639 4.340 -0.000 0.000 0.263 151 Q C -2.326 173.711 176.000 0.061 0.000 1.007 151 Q CA -2.317 53.519 55.803 0.055 0.000 0.877 151 Q CB 1.410 30.185 28.738 0.063 0.000 1.315 151 Q HN 0.199 nan 8.270 nan 0.000 0.454 152 P HA 0.057 nan 4.420 nan 0.000 0.277 152 P C 1.212 178.571 177.300 0.097 0.000 1.240 152 P CA -0.439 62.708 63.100 0.079 0.000 0.798 152 P CB 1.120 32.870 31.700 0.084 0.000 0.979 153 S N 1.300 117.037 115.700 0.062 0.000 2.439 153 S HA 0.051 4.521 4.470 -0.000 0.000 0.224 153 S C 0.923 175.553 174.600 0.051 0.000 1.029 153 S CA 0.248 58.476 58.200 0.048 0.000 0.946 153 S CB -0.335 62.880 63.200 0.026 0.000 0.797 153 S HN 0.255 nan 8.310 nan 0.000 0.504 154 V N -0.898 119.022 119.914 0.011 0.000 3.001 154 V HA 0.723 4.843 4.120 -0.000 0.000 0.314 154 V C -0.334 175.663 176.094 -0.163 0.000 1.099 154 V CA -1.628 60.581 62.300 -0.152 0.000 0.989 154 V CB 1.325 32.883 31.823 -0.441 0.000 1.040 154 V HN 0.290 nan 8.190 nan 0.000 0.434 155 L N 3.264 124.256 121.223 -0.385 0.000 2.615 155 L HA 0.211 4.551 4.340 -0.000 0.000 0.284 155 L C 0.351 176.973 176.870 -0.413 0.000 1.237 155 L CA 1.306 55.654 54.840 -0.819 0.000 0.905 155 L CB -0.058 41.478 42.059 -0.871 0.000 1.149 155 L HN 0.873 nan 8.230 nan 0.000 0.499 156 Q N 3.702 123.290 119.800 -0.352 0.000 2.194 156 Q HA 0.669 5.009 4.340 -0.000 0.000 0.245 156 Q C -1.068 174.833 176.000 -0.164 0.000 0.993 156 Q CA -0.609 55.089 55.803 -0.175 0.000 0.930 156 Q CB 2.104 30.782 28.738 -0.099 0.000 1.238 156 Q HN 0.594 nan 8.270 nan 0.000 0.486 157 V N 0.104 119.965 119.914 -0.087 0.000 2.891 157 V HA 0.623 4.743 4.120 -0.000 0.000 0.304 157 V C -1.688 174.397 176.094 -0.016 0.000 1.171 157 V CA -0.618 61.643 62.300 -0.066 0.000 0.943 157 V CB 2.294 34.071 31.823 -0.076 0.000 1.037 157 V HN 0.497 nan 8.190 nan 0.000 0.427 158 V N 6.119 126.037 119.914 0.005 0.000 2.925 158 V HA 0.711 4.830 4.120 -0.000 0.000 0.311 158 V C -1.144 174.971 176.094 0.035 0.000 1.104 158 V CA -0.620 61.709 62.300 0.047 0.000 0.954 158 V CB 2.639 34.511 31.823 0.081 0.000 1.022 158 V HN 0.963 nan 8.190 nan 0.000 0.427 159 N N 5.648 124.385 118.700 0.063 0.000 2.417 159 N HA 0.654 5.394 4.740 -0.000 0.000 0.274 159 N C -1.244 174.294 175.510 0.046 0.000 0.987 159 N CA -0.147 52.919 53.050 0.027 0.000 0.912 159 N CB 1.822 40.342 38.487 0.056 0.000 1.177 159 N HN 0.557 nan 8.380 nan 0.000 0.490 160 L N 3.024 124.229 121.223 -0.031 0.000 2.370 160 L HA 0.628 4.968 4.340 -0.000 0.000 0.266 160 L C -2.307 174.497 176.870 -0.111 0.000 1.002 160 L CA -1.876 52.894 54.840 -0.118 0.000 0.818 160 L CB 3.118 45.202 42.059 0.043 0.000 1.325 160 L HN 0.252 nan 8.230 nan 0.000 0.418 161 P HA 0.308 nan 4.420 nan 0.000 0.288 161 P C -0.590 176.656 177.300 -0.089 0.000 1.267 161 P CA -0.420 62.592 63.100 -0.147 0.000 0.815 161 P CB 1.382 32.950 31.700 -0.220 0.000 0.989 162 I N 1.914 122.462 120.570 -0.037 0.000 2.692 162 I HA 0.086 4.256 4.170 -0.000 0.000 0.284 162 I C 0.683 176.705 176.117 -0.158 0.000 1.159 162 I CA -0.060 61.170 61.300 -0.117 0.000 1.423 162 I CB 0.499 38.391 38.000 -0.180 0.000 1.380 162 I HN 0.054 nan 8.210 nan 0.000 0.580 163 V N 5.660 125.440 119.914 -0.222 0.000 2.769 163 V HA 0.176 4.295 4.120 -0.000 0.000 0.312 163 V C 0.225 176.180 176.094 -0.232 0.000 1.058 163 V CA -1.219 60.909 62.300 -0.287 0.000 0.952 163 V CB 0.581 32.064 31.823 -0.567 0.000 1.019 163 V HN -0.010 nan 8.190 nan 0.000 0.445 164 E N 2.634 122.719 120.200 -0.190 0.000 2.465 164 E HA 0.057 4.407 4.350 -0.000 0.000 0.260 164 E C 0.783 177.314 176.600 -0.114 0.000 0.980 164 E CA 0.092 56.415 56.400 -0.128 0.000 0.927 164 E CB 0.534 30.180 29.700 -0.090 0.000 0.934 164 E HN -0.082 nan 8.360 nan 0.000 0.459 165 R N 4.517 124.977 120.500 -0.066 0.000 2.140 165 R HA -0.189 4.151 4.340 -0.000 0.000 0.250 165 R C -0.890 175.416 176.300 0.010 0.000 1.150 165 R CA 1.826 57.918 56.100 -0.013 0.000 0.966 165 R CB -0.744 29.566 30.300 0.016 0.000 0.869 165 R HN 0.467 nan 8.270 nan 0.000 0.445 166 P HA -0.065 nan 4.420 nan 0.000 0.217 166 P C 1.141 178.457 177.300 0.027 0.000 1.151 166 P CA 0.908 64.021 63.100 0.021 0.000 0.828 166 P CB 0.127 31.833 31.700 0.011 0.000 0.788 167 V N -0.727 119.176 119.914 -0.017 0.000 2.427 167 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 167 V C 2.437 178.535 176.094 0.007 0.000 1.051 167 V CA 1.797 64.087 62.300 -0.017 0.000 1.048 167 V CB -1.453 30.300 31.823 -0.116 0.000 0.666 167 V HN 0.210 nan 8.190 nan 0.000 0.456 168 c N -0.183 118.387 118.600 -0.051 0.000 2.436 168 c HA -0.164 4.406 4.570 -0.000 0.000 0.277 168 c C 2.781 177.039 174.090 0.279 0.000 1.241 168 c CA 1.372 57.742 56.329 0.069 0.000 1.721 168 c CB -0.907 41.608 42.510 0.008 0.000 2.043 168 c HN 0.595 nan 8.230 nan 0.000 0.472 169 K N 0.518 121.034 120.400 0.193 0.000 2.211 169 K HA -0.172 4.148 4.320 -0.000 0.000 0.204 169 K C 0.878 177.573 176.600 0.159 0.000 1.047 169 K CA 1.598 57.992 56.287 0.179 0.000 0.935 169 K CB -0.188 32.382 32.500 0.117 0.000 0.728 169 K HN 0.497 nan 8.250 nan 0.000 0.452 170 D N -0.326 120.164 120.400 0.150 0.000 2.349 170 D HA -0.006 4.634 4.640 -0.000 0.000 0.214 170 D C 1.276 177.680 176.300 0.174 0.000 1.063 170 D CA 0.431 54.512 54.000 0.135 0.000 0.847 170 D CB 0.757 41.618 40.800 0.102 0.000 0.933 170 D HN 0.286 nan 8.370 nan 0.000 0.513 171 S N -1.010 114.841 115.700 0.252 0.000 2.503 171 S HA 0.040 4.510 4.470 -0.000 0.000 0.217 171 S C 1.023 175.773 174.600 0.250 0.000 0.999 171 S CA -0.050 58.325 58.200 0.291 0.000 0.914 171 S CB 0.659 64.153 63.200 0.489 0.000 0.782 171 S HN 0.078 nan 8.310 nan 0.000 0.520 172 T N 0.020 114.718 114.554 0.240 0.000 2.883 172 T HA 0.514 4.863 4.350 -0.000 0.000 0.301 172 T C -0.015 174.753 174.700 0.113 0.000 1.158 172 T CA -0.804 61.407 62.100 0.185 0.000 1.007 172 T CB 1.763 70.770 68.868 0.232 0.000 1.186 172 T HN 0.092 nan 8.240 nan 0.000 0.499 173 R N 1.412 121.951 120.500 0.064 0.000 2.246 173 R HA 0.352 4.692 4.340 -0.000 0.000 0.199 173 R C 0.445 176.731 176.300 -0.024 0.000 0.984 173 R CA 0.206 56.320 56.100 0.022 0.000 1.015 173 R CB -0.022 30.284 30.300 0.010 0.000 0.930 173 R HN 0.556 nan 8.270 nan 0.000 0.475 174 I N 2.477 123.010 120.570 -0.061 0.000 2.533 174 I HA -0.009 4.161 4.170 -0.000 0.000 0.284 174 I C 0.418 176.464 176.117 -0.118 0.000 1.109 174 I CA -0.171 61.023 61.300 -0.176 0.000 1.412 174 I CB 0.472 38.220 38.000 -0.419 0.000 1.396 174 I HN -0.117 nan 8.210 nan 0.000 0.543 175 R N 7.310 127.742 120.500 -0.114 0.000 2.413 175 R HA 0.173 4.513 4.340 -0.000 0.000 0.333 175 R C -0.083 176.192 176.300 -0.042 0.000 1.074 175 R CA -0.162 55.904 56.100 -0.057 0.000 0.982 175 R CB -0.459 29.805 30.300 -0.060 0.000 0.981 175 R HN 0.630 nan 8.270 nan 0.000 0.452 176 I N -0.357 120.238 120.570 0.041 0.000 2.945 176 I HA 0.334 4.504 4.170 -0.000 0.000 0.292 176 I C 0.604 176.786 176.117 0.108 0.000 1.093 176 I CA -0.393 60.984 61.300 0.128 0.000 1.336 176 I CB 1.221 39.384 38.000 0.273 0.000 1.435 176 I HN 0.444 nan 8.210 nan 0.000 0.593 177 T N 0.834 115.470 114.554 0.136 0.000 2.864 177 T HA 0.222 4.571 4.350 -0.000 0.000 0.289 177 T C 1.035 175.812 174.700 0.127 0.000 1.082 177 T CA -0.797 61.359 62.100 0.093 0.000 1.009 177 T CB 2.055 70.951 68.868 0.047 0.000 1.234 177 T HN 0.320 nan 8.240 nan 0.000 0.526 178 D N 1.063 121.513 120.400 0.082 0.000 2.351 178 D HA -0.025 4.615 4.640 -0.000 0.000 0.216 178 D C 1.880 178.239 176.300 0.098 0.000 0.968 178 D CA 0.953 55.000 54.000 0.078 0.000 0.899 178 D CB 0.304 41.113 40.800 0.016 0.000 0.907 178 D HN 0.161 nan 8.370 nan 0.000 0.514 179 N N 0.545 119.311 118.700 0.110 0.000 2.313 179 N HA 0.169 4.909 4.740 -0.000 0.000 0.207 179 N C 0.587 176.254 175.510 0.262 0.000 1.141 179 N CA 0.115 53.253 53.050 0.146 0.000 0.830 179 N CB 0.385 38.901 38.487 0.047 0.000 1.008 179 N HN 0.286 nan 8.380 nan 0.000 0.481 180 M N -0.094 119.690 119.600 0.307 0.000 2.569 180 M HA 0.446 4.926 4.480 -0.000 0.000 0.279 180 M C -1.646 174.843 176.300 0.316 0.000 1.253 180 M CA -0.821 54.644 55.300 0.274 0.000 0.867 180 M CB 1.383 34.173 32.600 0.316 0.000 1.727 180 M HN -0.325 nan 8.290 nan 0.000 0.467 181 F N 0.155 120.157 119.950 0.085 0.000 2.626 181 F HA 0.863 5.390 4.527 -0.000 0.000 0.311 181 F C -1.492 174.145 175.800 -0.273 0.000 1.088 181 F CA -1.453 56.492 58.000 -0.092 0.000 0.949 181 F CB 0.825 39.689 39.000 -0.225 0.000 1.322 181 F HN 0.377 nan 8.300 nan 0.000 0.461 182 c N 1.779 120.216 118.600 -0.271 0.000 2.529 182 c HA 1.019 5.589 4.570 -0.000 0.000 0.329 182 c C -0.453 173.469 174.090 -0.280 0.000 1.194 182 c CA -0.045 55.921 56.329 -0.605 0.000 1.779 182 c CB 0.588 42.339 42.510 -1.265 0.000 2.322 182 c HN 1.475 nan 8.230 nan 0.000 0.500 183 A N 1.955 124.661 122.820 -0.190 0.000 2.449 183 A HA 0.768 5.088 4.320 -0.000 0.000 0.302 183 A C -1.518 176.097 177.584 0.052 0.000 1.048 183 A CA -0.470 51.506 52.037 -0.103 0.000 0.708 183 A CB 0.738 19.658 19.000 -0.133 0.000 1.274 183 A HN 0.897 nan 8.150 nan 0.000 0.410 184 Y N 1.021 121.448 120.300 0.212 0.000 2.307 184 Y HA 0.290 4.840 4.550 -0.000 0.000 0.324 184 Y C 1.503 177.539 175.900 0.226 0.000 1.238 184 Y CA 0.080 58.286 58.100 0.177 0.000 1.280 184 Y CB 1.306 39.826 38.460 0.099 0.000 1.248 184 Y HN 0.753 nan 8.280 nan 0.000 0.508 185 K N 1.107 121.737 120.400 0.382 0.000 2.418 185 K HA -0.010 4.310 4.320 -0.000 0.000 0.195 185 K C -0.040 176.668 176.600 0.178 0.000 1.035 185 K CA 0.246 56.707 56.287 0.290 0.000 1.003 185 K CB 0.009 32.650 32.500 0.236 0.000 0.793 185 K HN 0.597 nan 8.250 nan 0.000 0.494 186 K N 1.157 121.355 120.400 -0.337 0.000 6.851 186 K HA -0.258 4.062 4.320 -0.000 0.000 0.589 186 K C -0.376 175.994 176.600 -0.382 0.000 2.565 186 K CA 1.037 56.978 56.287 -0.576 0.000 1.986 186 K CB 0.035 31.761 32.500 -1.290 0.000 1.916 186 K HN 0.225 nan 8.250 nan 0.000 0.280 187 R N 0.089 120.500 120.500 -0.149 0.000 3.018 187 R HA 0.810 5.150 4.340 -0.000 0.000 0.243 187 R C -0.185 176.224 176.300 0.181 0.000 1.315 187 R CA -0.764 55.382 56.100 0.075 0.000 1.039 187 R CB 2.009 32.328 30.300 0.032 0.000 1.315 187 R HN 0.812 nan 8.270 nan 0.000 0.492 188 G N 0.599 109.501 108.800 0.169 0.000 2.326 188 G HA2 0.278 4.238 3.960 -0.000 0.000 0.478 188 G HA3 0.278 4.238 3.960 -0.000 0.000 0.478 188 G C -2.031 172.959 174.900 0.151 0.000 1.551 188 G CA -0.623 44.572 45.100 0.159 0.000 0.946 188 G HN 0.574 nan 8.290 nan 0.000 0.671 189 D N -0.821 119.649 120.400 0.116 0.000 2.755 189 D HA 0.712 5.352 4.640 -0.000 0.000 0.277 189 D C 0.066 176.421 176.300 0.092 0.000 1.261 189 D CA 0.632 54.700 54.000 0.113 0.000 0.759 189 D CB 1.451 42.292 40.800 0.068 0.000 1.279 189 D HN 1.268 nan 8.370 nan 0.000 0.420 190 A N 0.156 123.030 122.820 0.089 0.000 2.286 190 A HA 0.729 5.049 4.320 -0.000 0.000 0.286 190 A C -0.031 177.566 177.584 0.021 0.000 1.097 190 A CA -0.252 51.823 52.037 0.063 0.000 0.821 190 A CB 0.874 19.910 19.000 0.060 0.000 1.076 190 A HN 0.630 nan 8.150 nan 0.000 0.490 191 c N -0.763 117.848 118.600 0.019 0.000 3.321 191 c HA 0.592 5.162 4.570 -0.000 0.000 0.363 191 c C -0.663 173.434 174.090 0.012 0.000 1.705 191 c CA -0.457 55.870 56.329 -0.005 0.000 1.298 191 c CB 1.098 43.595 42.510 -0.021 0.000 2.086 191 c HN 0.966 nan 8.230 nan 0.000 0.438 192 Q N 0.615 120.409 119.800 -0.009 0.000 2.247 192 Q HA 0.414 4.754 4.340 -0.000 0.000 0.288 192 Q C 0.842 176.871 176.000 0.049 0.000 1.079 192 Q CA 1.982 57.795 55.803 0.016 0.000 0.932 192 Q CB 0.168 28.893 28.738 -0.021 0.000 1.133 192 Q HN 1.341 nan 8.270 nan 0.000 0.377 193 G N 2.811 111.659 108.800 0.079 0.000 2.231 193 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.206 193 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.206 193 G C 0.431 175.411 174.900 0.134 0.000 0.996 193 G CA 0.043 45.206 45.100 0.104 0.000 0.645 193 G HN 0.606 nan 8.290 nan 0.000 0.498 194 D N 0.925 121.392 120.400 0.111 0.000 2.354 194 D HA 0.219 4.859 4.640 -0.000 0.000 0.209 194 D C 1.419 177.787 176.300 0.114 0.000 1.015 194 D CA 0.581 54.648 54.000 0.112 0.000 0.867 194 D CB 0.254 41.104 40.800 0.083 0.000 0.933 194 D HN 0.322 nan 8.370 nan 0.000 0.520 195 S N -0.647 115.124 115.700 0.119 0.000 2.550 195 S HA 0.242 4.712 4.470 -0.000 0.000 0.285 195 S C 1.602 176.244 174.600 0.070 0.000 1.326 195 S CA 0.961 59.236 58.200 0.124 0.000 1.037 195 S CB 0.792 64.110 63.200 0.197 0.000 0.838 195 S HN 0.478 nan 8.310 nan 0.000 0.519 196 G N 1.728 110.565 108.800 0.062 0.000 2.302 196 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.263 196 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.263 196 G C 0.494 175.474 174.900 0.134 0.000 0.995 196 G CA 0.287 45.427 45.100 0.066 0.000 0.622 196 G HN 1.164 nan 8.290 nan 0.000 0.538 197 G N 0.675 109.566 108.800 0.152 0.000 2.636 197 G HA2 0.534 4.494 3.960 -0.000 0.000 0.246 197 G HA3 0.534 4.494 3.960 -0.000 0.000 0.246 197 G C -2.060 172.973 174.900 0.222 0.000 1.216 197 G CA -0.141 45.066 45.100 0.178 0.000 0.854 197 G HN 0.366 nan 8.290 nan 0.000 0.572 198 P HA 0.311 nan 4.420 nan 0.000 0.282 198 P C -1.150 176.325 177.300 0.292 0.000 1.249 198 P CA -0.567 62.688 63.100 0.257 0.000 0.806 198 P CB 1.046 32.879 31.700 0.221 0.000 0.984 199 F N 3.900 123.953 119.950 0.173 0.000 2.366 199 F HA 0.423 4.950 4.527 0.000 0.000 0.366 199 F C -0.579 175.293 175.800 0.119 0.000 1.096 199 F CA -0.825 57.245 58.000 0.117 0.000 1.060 199 F CB 0.513 39.530 39.000 0.027 0.000 1.282 199 F HN 0.144 nan 8.300 nan 0.000 0.450 200 V N 3.718 123.576 119.914 -0.094 0.000 3.093 200 V HA 0.710 4.830 4.120 -0.000 0.000 0.320 200 V C -0.530 175.592 176.094 0.047 0.000 1.093 200 V CA -0.900 61.432 62.300 0.054 0.000 1.016 200 V CB 2.071 33.961 31.823 0.113 0.000 1.096 200 V HN 0.754 nan 8.190 nan 0.000 0.452 201 M N 1.937 121.649 119.600 0.187 0.000 2.378 201 M HA 0.492 4.972 4.480 -0.000 0.000 0.289 201 M C -0.970 175.298 176.300 -0.053 0.000 1.136 201 M CA -0.478 54.863 55.300 0.069 0.000 0.917 201 M CB 2.696 35.318 32.600 0.037 0.000 1.669 201 M HN 0.778 nan 8.290 nan 0.000 0.461 202 K N 1.317 121.433 120.400 -0.473 0.000 2.211 202 K HA 0.410 4.730 4.320 -0.000 0.000 0.275 202 K C 0.238 176.604 176.600 -0.389 0.000 1.024 202 K CA -0.090 55.693 56.287 -0.840 0.000 0.887 202 K CB 1.686 33.193 32.500 -1.655 0.000 1.084 202 K HN 0.779 nan 8.250 nan 0.000 0.463 203 S N 3.520 119.098 115.700 -0.202 0.000 2.121 203 S HA -0.128 4.342 4.470 -0.000 0.000 0.153 203 S C 0.843 175.356 174.600 -0.145 0.000 1.392 203 S CA 1.317 59.455 58.200 -0.104 0.000 2.333 203 S CB -0.217 63.008 63.200 0.042 0.000 0.305 203 S HN 0.997 nan 8.310 nan 0.000 0.351 204 N N 1.669 120.360 118.700 -0.015 0.000 2.456 204 N HA -0.367 4.373 4.740 -0.000 0.000 0.236 204 N C -0.247 175.260 175.510 -0.004 0.000 1.299 204 N CA 0.364 53.420 53.050 0.010 0.000 0.822 204 N CB -0.950 37.571 38.487 0.056 0.000 1.240 204 N HN 0.472 nan 8.380 nan 0.000 0.595 205 N N -2.415 116.255 118.700 -0.049 0.000 2.936 205 N HA -0.166 4.574 4.740 -0.000 0.000 0.236 205 N C -0.990 174.452 175.510 -0.113 0.000 0.930 205 N CA 0.260 53.255 53.050 -0.092 0.000 0.966 205 N CB -0.310 38.151 38.487 -0.044 0.000 1.090 205 N HN 0.532 nan 8.380 nan 0.000 0.592 206 R N -0.787 119.669 120.500 -0.073 0.000 2.457 206 R HA 0.370 4.710 4.340 -0.000 0.000 0.284 206 R C -0.469 175.688 176.300 -0.237 0.000 1.024 206 R CA -0.460 55.567 56.100 -0.122 0.000 1.025 206 R CB 0.555 30.745 30.300 -0.183 0.000 1.063 206 R HN 0.099 nan 8.270 nan 0.000 0.493 207 W N 1.762 122.877 121.300 -0.309 0.000 2.351 207 W HA 0.281 4.941 4.660 -0.000 0.000 0.311 207 W C -0.443 175.691 176.519 -0.642 0.000 1.168 207 W CA 0.034 57.172 57.345 -0.345 0.000 1.200 207 W CB 0.569 29.797 29.460 -0.386 0.000 1.221 207 W HN 0.409 nan 8.180 nan 0.000 0.519 208 Y N 0.986 121.276 120.300 -0.016 0.000 2.485 208 Y HA 0.265 4.815 4.550 0.000 0.000 0.345 208 Y C 0.034 175.910 175.900 -0.040 0.000 0.998 208 Y CA -1.369 56.697 58.100 -0.056 0.000 1.059 208 Y CB 1.901 40.345 38.460 -0.027 0.000 1.234 208 Y HN 0.294 nan 8.280 nan 0.000 0.461 209 Q N 2.903 122.766 119.800 0.105 0.000 2.360 209 Q HA 0.270 4.610 4.340 -0.000 0.000 0.254 209 Q C -0.170 175.968 176.000 0.231 0.000 0.975 209 Q CA -0.468 55.408 55.803 0.123 0.000 0.912 209 Q CB 0.703 29.478 28.738 0.062 0.000 1.212 209 Q HN 0.764 nan 8.270 nan 0.000 0.452 210 M N 1.827 121.606 119.600 0.297 0.000 2.466 210 M HA 0.294 4.774 4.480 -0.000 0.000 0.265 210 M C 0.763 177.292 176.300 0.383 0.000 1.122 210 M CA 0.596 56.055 55.300 0.265 0.000 1.157 210 M CB 0.117 32.798 32.600 0.136 0.000 1.352 210 M HN 0.584 nan 8.290 nan 0.000 0.464 211 G N 0.289 109.399 108.800 0.515 0.000 2.680 211 G HA2 0.742 4.702 3.960 -0.000 0.000 0.290 211 G HA3 0.742 4.702 3.960 -0.000 0.000 0.290 211 G C -1.422 173.701 174.900 0.372 0.000 1.355 211 G CA -0.564 44.786 45.100 0.417 0.000 0.903 211 G HN 0.129 nan 8.290 nan 0.000 0.474 212 I N 0.777 121.519 120.570 0.286 0.000 2.466 212 I HA 0.242 4.412 4.170 -0.000 0.000 0.289 212 I C 0.030 176.273 176.117 0.211 0.000 1.026 212 I CA -0.994 60.461 61.300 0.257 0.000 1.078 212 I CB 2.262 40.371 38.000 0.182 0.000 1.249 212 I HN 0.152 nan 8.210 nan 0.000 0.429 213 V N 4.988 125.026 119.914 0.207 0.000 2.644 213 V HA -0.036 4.084 4.120 -0.000 0.000 0.305 213 V C 0.780 176.850 176.094 -0.040 0.000 1.053 213 V CA 0.748 63.006 62.300 -0.071 0.000 1.186 213 V CB 0.839 32.678 31.823 0.026 0.000 0.895 213 V HN 0.977 nan 8.190 nan 0.000 0.490 214 S N 3.998 119.591 115.700 -0.178 0.000 3.597 214 S HA 0.372 4.842 4.470 -0.000 0.000 0.206 214 S C -0.241 174.455 174.600 0.161 0.000 0.948 214 S CA -0.021 58.250 58.200 0.118 0.000 0.863 214 S CB 0.597 63.913 63.200 0.194 0.000 1.015 214 S HN 0.895 nan 8.310 nan 0.000 0.616 215 W N 0.440 121.676 121.300 -0.105 0.000 3.042 215 W HA 0.706 5.366 4.660 -0.000 0.000 0.342 215 W C -0.542 175.979 176.519 0.003 0.000 1.240 215 W CA -0.664 56.631 57.345 -0.083 0.000 1.166 215 W CB 0.432 29.826 29.460 -0.110 0.000 1.469 215 W HN 0.594 nan 8.180 nan 0.000 0.579 216 G N 0.425 109.350 108.800 0.208 0.000 2.547 216 G HA2 0.445 4.405 3.960 -0.000 0.000 0.291 216 G HA3 0.445 4.405 3.960 -0.000 0.000 0.291 216 G C -1.979 173.058 174.900 0.228 0.000 1.471 216 G CA -0.862 44.299 45.100 0.102 0.000 0.798 216 G HN 0.484 nan 8.290 nan 0.000 0.504 220 c N 1.355 119.926 118.600 -0.047 0.000 3.236 220 c HA 0.401 4.971 4.570 -0.000 0.000 0.208 220 c C -0.669 173.410 174.090 -0.019 0.000 1.879 220 c CA -0.344 55.963 56.329 -0.038 0.000 1.262 220 c CB -0.826 41.645 42.510 -0.065 0.000 2.186 220 c HN 0.071 nan 8.230 nan 0.000 0.552 221 R N 0.650 121.135 120.500 -0.026 0.000 3.513 221 R HA 0.099 4.439 4.340 -0.000 0.000 0.243 221 R C -1.261 174.995 176.300 -0.073 0.000 1.033 221 R CA -0.173 55.910 56.100 -0.028 0.000 1.083 221 R CB 1.112 31.404 30.300 -0.012 0.000 1.246 221 R HN -0.305 nan 8.270 nan 0.000 0.526 222 D N 3.025 123.396 120.400 -0.049 0.000 2.425 222 D HA 0.027 4.667 4.640 -0.000 0.000 0.247 222 D C 1.422 177.661 176.300 -0.102 0.000 1.147 222 D CA 0.971 54.933 54.000 -0.064 0.000 0.879 222 D CB 0.516 41.306 40.800 -0.018 0.000 1.179 222 D HN 0.632 nan 8.370 nan 0.000 0.456 223 G N 1.741 110.428 108.800 -0.189 0.000 2.176 223 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.253 223 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.253 223 G C 0.398 175.097 174.900 -0.335 0.000 0.979 223 G CA 0.071 45.062 45.100 -0.182 0.000 0.641 223 G HN 0.405 nan 8.290 nan 0.000 0.530 224 K N -0.559 119.551 120.400 -0.484 0.000 2.221 224 K HA 0.814 5.134 4.320 -0.000 0.000 0.243 224 K C -0.876 175.293 176.600 -0.719 0.000 0.968 224 K CA -0.648 55.414 56.287 -0.375 0.000 0.846 224 K CB 1.633 34.063 32.500 -0.117 0.000 1.141 224 K HN 0.209 nan 8.250 nan 0.000 0.434 225 Y N -1.688 118.635 120.300 0.039 0.000 2.562 225 Y HA 0.417 4.967 4.550 -0.000 0.000 0.345 225 Y C 0.574 176.351 175.900 -0.205 0.000 1.045 225 Y CA -1.171 56.863 58.100 -0.110 0.000 1.028 225 Y CB 2.044 40.350 38.460 -0.256 0.000 1.297 225 Y HN 0.671 nan 8.280 nan 0.000 0.463 226 G N 1.267 110.012 108.800 -0.092 0.000 2.372 226 G HA2 0.519 4.479 3.960 -0.000 0.000 0.283 226 G HA3 0.519 4.479 3.960 -0.000 0.000 0.283 226 G C -1.482 173.052 174.900 -0.611 0.000 1.177 226 G CA -0.214 44.721 45.100 -0.275 0.000 0.842 226 G HN 0.291 nan 8.290 nan 0.000 0.503 227 F N 0.738 120.129 119.950 -0.932 0.000 2.421 227 F HA 0.565 5.092 4.527 -0.000 0.000 0.337 227 F C -0.389 174.848 175.800 -0.939 0.000 1.105 227 F CA -0.604 56.853 58.000 -0.905 0.000 1.049 227 F CB 1.828 39.996 39.000 -1.386 0.000 1.139 227 F HN 0.318 nan 8.300 nan 0.000 0.479 228 Y N 0.627 120.542 120.300 -0.641 0.000 2.499 228 Y HA 0.202 4.752 4.550 -0.000 0.000 0.347 228 Y C 0.302 175.917 175.900 -0.477 0.000 0.987 228 Y CA -1.479 56.248 58.100 -0.621 0.000 1.044 228 Y CB 0.922 38.692 38.460 -1.149 0.000 1.245 228 Y HN -0.064 nan 8.280 nan 0.000 0.461 229 T N 3.385 117.927 114.554 -0.020 0.000 2.901 229 T HA 0.026 4.376 4.350 -0.000 0.000 0.301 229 T C 0.289 175.095 174.700 0.176 0.000 1.012 229 T CA -0.560 61.602 62.100 0.103 0.000 1.135 229 T CB 0.334 69.281 68.868 0.131 0.000 0.936 229 T HN -0.172 nan 8.240 nan 0.000 0.539 230 H N 4.055 123.247 119.070 0.204 0.000 3.067 230 H HA 0.171 4.727 4.556 -0.000 0.000 0.265 230 H C 1.067 176.539 175.328 0.240 0.000 1.234 230 H CA -0.501 55.744 56.048 0.329 0.000 1.452 230 H CB -0.106 29.821 29.762 0.275 0.000 1.527 230 H HN 0.381 nan 8.280 nan 0.000 0.486 231 V N 5.872 126.019 119.914 0.388 0.000 2.287 231 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 231 V C 2.246 178.524 176.094 0.307 0.000 1.053 231 V CA 2.003 64.491 62.300 0.314 0.000 1.027 231 V CB -0.916 31.073 31.823 0.278 0.000 0.646 231 V HN 0.611 nan 8.190 nan 0.000 0.447 232 F N 1.248 121.393 119.950 0.326 0.000 2.091 232 F HA -0.222 4.305 4.527 -0.000 0.000 0.299 232 F C 2.572 178.463 175.800 0.152 0.000 1.103 232 F CA 1.894 60.032 58.000 0.230 0.000 1.228 232 F CB -0.342 38.786 39.000 0.213 0.000 0.984 232 F HN -0.043 nan 8.300 nan 0.000 0.477 233 R N -0.424 120.044 120.500 -0.053 0.000 2.193 233 R HA -0.077 4.263 4.340 -0.000 0.000 0.229 233 R C 1.315 177.522 176.300 -0.155 0.000 1.110 233 R CA 0.648 56.602 56.100 -0.243 0.000 0.988 233 R CB -0.173 29.981 30.300 -0.243 0.000 0.871 233 R HN 0.287 nan 8.270 nan 0.000 0.458 234 L N 0.135 121.339 121.223 -0.031 0.000 2.667 234 L HA 0.089 4.429 4.340 -0.000 0.000 0.232 234 L C 1.714 178.646 176.870 0.103 0.000 1.138 234 L CA 0.599 55.472 54.840 0.055 0.000 0.921 234 L CB -0.145 41.969 42.059 0.092 0.000 1.180 234 L HN 0.066 nan 8.230 nan 0.000 0.487 235 K N 0.453 120.826 120.400 -0.046 0.000 2.147 235 K HA -0.214 4.106 4.320 -0.000 0.000 0.205 235 K C 1.840 178.431 176.600 -0.015 0.000 1.049 235 K CA 1.125 57.395 56.287 -0.028 0.000 0.936 235 K CB 0.420 32.846 32.500 -0.124 0.000 0.722 235 K HN -0.054 nan 8.250 nan 0.000 0.446 236 K N -0.134 120.243 120.400 -0.038 0.000 2.097 236 K HA -0.159 4.161 4.320 -0.000 0.000 0.205 236 K C 1.446 178.081 176.600 0.057 0.000 1.050 236 K CA 1.251 57.532 56.287 -0.010 0.000 0.938 236 K CB -0.395 32.093 32.500 -0.020 0.000 0.718 236 K HN 0.320 nan 8.250 nan 0.000 0.442 237 W N 0.627 121.895 121.300 -0.053 0.000 2.381 237 W HA -0.074 4.586 4.660 -0.000 0.000 0.301 237 W C 1.377 177.840 176.519 -0.092 0.000 1.205 237 W CA 1.353 58.673 57.345 -0.041 0.000 1.285 237 W CB -0.134 29.358 29.460 0.053 0.000 1.133 237 W HN -0.029 nan 8.180 nan 0.000 0.521 238 I N 0.699 121.329 120.570 0.100 0.000 2.127 238 I HA -0.396 3.774 4.170 -0.000 0.000 0.241 238 I C 2.561 178.472 176.117 -0.343 0.000 1.075 238 I CA 1.899 63.108 61.300 -0.153 0.000 1.334 238 I CB -0.869 37.149 38.000 0.031 0.000 1.040 238 I HN 0.093 nan 8.210 nan 0.000 0.405 239 Q N 0.546 120.220 119.800 -0.210 0.000 2.061 239 Q HA -0.270 4.070 4.340 -0.000 0.000 0.204 239 Q C 2.293 178.121 176.000 -0.286 0.000 0.984 239 Q CA 1.585 57.256 55.803 -0.221 0.000 0.846 239 Q CB -0.266 28.399 28.738 -0.123 0.000 0.902 239 Q HN 0.392 nan 8.270 nan 0.000 0.421 240 K N 0.624 120.858 120.400 -0.276 0.000 2.032 240 K HA -0.174 4.146 4.320 -0.000 0.000 0.209 240 K C 1.980 178.313 176.600 -0.445 0.000 1.048 240 K CA 1.489 57.596 56.287 -0.300 0.000 0.927 240 K CB -0.038 32.314 32.500 -0.246 0.000 0.712 240 K HN 0.069 nan 8.250 nan 0.000 0.441 241 V N 1.722 121.216 119.914 -0.701 0.000 2.427 241 V HA -0.145 3.975 4.120 -0.000 0.000 0.248 241 V C 1.838 177.467 176.094 -0.775 0.000 1.051 241 V CA 1.040 62.831 62.300 -0.849 0.000 1.048 241 V CB -0.194 30.877 31.823 -1.254 0.000 0.666 241 V HN 0.226 nan 8.190 nan 0.000 0.456 242 I N 0.000 120.083 120.570 -0.812 0.000 2.984 242 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 242 I CA 0.000 60.807 61.300 -0.822 0.000 1.566 242 I CB 0.000 37.464 38.000 -0.893 0.000 1.214 242 I HN 0.000 nan 8.210 nan 0.000 0.494