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 3hki_1_E DATA FIRST_RESID 16 DATA SEQUENCE IVEGWDAEKG IAPWQVMLFR SPQELLcGAS LISDRWVLTA AHcITENDLL DATA SEQUENCE VRIGKHSRTR YRNVEKISML EKIYVHPRYN WENLDRDIAL LKLKKPVPFS DATA SEQUENCE DYIHPVCLPD KQTLLRAGYK GRVTGWGNLR ETWEIQPSVL QVVNLPIVER DATA SEQUENCE PVcKASTRIR ITDNMFcAFK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSA DATA SEQUENCE GAXGcXXGKY GFYTHVFRLK RWIQKVIDQF G 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 0.000 176.115 176.117 -0.003 0.000 1.063 16 I CA 0.000 61.287 61.300 -0.022 0.000 1.566 16 I CB 0.000 37.939 38.000 -0.101 0.000 1.214 17 V N 2.697 122.626 119.914 0.026 0.000 2.472 17 V HA 0.680 4.802 4.120 0.003 0.000 0.290 17 V C 0.756 176.888 176.094 0.063 0.000 1.037 17 V CA -0.307 62.019 62.300 0.044 0.000 0.908 17 V CB 1.612 33.468 31.823 0.056 0.000 0.985 17 V HN 0.837 nan 8.190 nan 0.000 0.454 18 E N 1.512 121.756 120.200 0.074 0.000 2.637 18 E HA -0.174 4.178 4.350 0.003 0.000 0.265 18 E C 0.518 177.215 176.600 0.161 0.000 1.073 18 E CA 1.185 57.655 56.400 0.117 0.000 0.778 18 E CB -1.362 28.405 29.700 0.112 0.000 1.362 18 E HN 1.258 nan 8.360 nan 0.000 0.413 19 G N -0.636 108.198 108.800 0.057 0.000 2.828 19 G HA2 0.692 4.654 3.960 0.003 0.000 0.244 19 G HA3 0.692 4.654 3.960 0.003 0.000 0.244 19 G C -0.568 174.377 174.900 0.076 0.000 1.365 19 G CA -0.135 44.864 45.100 -0.167 0.000 1.041 19 G HN 0.169 nan 8.290 nan 0.000 0.560 20 W N -1.789 119.513 121.300 0.003 0.000 3.118 20 W HA 0.585 5.246 4.660 0.001 0.000 0.328 20 W C -1.544 174.963 176.519 -0.020 0.000 1.239 20 W CA -1.350 55.994 57.345 -0.002 0.000 1.176 20 W CB 0.443 29.907 29.460 0.007 0.000 1.433 20 W HN 0.323 nan 8.180 nan 0.000 0.562 21 D N 1.837 122.342 120.400 0.176 0.000 2.586 21 D HA 0.309 4.951 4.640 0.003 0.000 0.234 21 D C 0.549 176.925 176.300 0.125 0.000 1.132 21 D CA 0.959 55.012 54.000 0.087 0.000 0.860 21 D CB 0.846 41.722 40.800 0.126 0.000 1.159 21 D HN 0.686 nan 8.370 nan 0.000 0.490 22 A N 3.123 125.949 122.820 0.011 0.000 2.366 22 A HA 0.289 4.611 4.320 0.003 0.000 0.249 22 A C 0.441 178.169 177.584 0.239 0.000 1.084 22 A CA -0.369 51.706 52.037 0.062 0.000 0.794 22 A CB 0.385 19.337 19.000 -0.079 0.000 1.034 22 A HN 0.526 nan 8.150 nan 0.000 0.491 23 E N 0.292 120.581 120.200 0.149 0.000 2.277 23 E HA 0.376 4.728 4.350 0.003 0.000 0.274 23 E C -0.517 176.105 176.600 0.036 0.000 1.022 23 E CA -0.560 55.895 56.400 0.092 0.000 0.853 23 E CB 0.732 30.462 29.700 0.050 0.000 1.086 23 E HN 0.486 nan 8.360 nan 0.000 0.397 24 K N 0.685 121.022 120.400 -0.104 0.000 2.524 24 K HA 0.101 4.423 4.320 0.003 0.000 0.279 24 K C 0.937 177.561 176.600 0.039 0.000 0.993 24 K CA 1.407 57.626 56.287 -0.114 0.000 1.030 24 K CB 0.067 32.520 32.500 -0.078 0.000 0.891 24 K HN 0.718 nan 8.250 nan 0.000 0.488 25 G N 3.153 112.018 108.800 0.108 0.000 2.180 25 G HA2 -0.334 3.628 3.960 0.003 0.000 0.263 25 G HA3 -0.334 3.628 3.960 0.003 0.000 0.263 25 G C 0.851 175.618 174.900 -0.222 0.000 0.989 25 G CA 0.639 45.723 45.100 -0.027 0.000 0.692 25 G HN 0.717 nan 8.290 nan 0.000 0.526 26 I N -0.113 120.332 120.570 -0.208 0.000 2.567 26 I HA 0.288 4.460 4.170 0.003 0.000 0.257 26 I C 1.593 177.346 176.117 -0.607 0.000 1.184 26 I CA 1.639 62.759 61.300 -0.301 0.000 1.451 26 I CB -0.033 37.863 38.000 -0.174 0.000 1.089 26 I HN 0.528 nan 8.210 nan 0.000 0.441 27 A N 0.982 123.372 122.820 -0.718 0.000 3.300 27 A HA 0.414 4.735 4.320 0.003 0.000 0.300 27 A C -1.750 175.104 177.584 -1.216 0.000 1.099 27 A CA -0.747 50.505 52.037 -1.309 0.000 0.846 27 A CB -0.155 18.361 19.000 -0.806 0.000 1.255 27 A HN 0.126 nan 8.150 nan 0.000 0.519 28 P HA -0.147 nan 4.420 nan 0.000 0.226 28 P C 0.663 177.817 177.300 -0.243 0.000 1.146 28 P CA 1.058 63.886 63.100 -0.453 0.000 0.773 28 P CB -0.240 31.302 31.700 -0.264 0.000 0.772 29 W N -0.722 120.589 121.300 0.019 0.000 3.290 29 W HA 0.406 5.068 4.660 0.003 0.000 0.287 29 W C 0.616 177.180 176.519 0.074 0.000 1.288 29 W CA -0.681 56.689 57.345 0.041 0.000 1.725 29 W CB -1.418 28.051 29.460 0.016 0.000 1.103 29 W HN -0.153 nan 8.180 nan 0.000 0.670 30 Q N 2.262 122.023 119.800 -0.064 0.000 2.311 30 Q HA 0.323 4.665 4.340 0.003 0.000 0.272 30 Q C -0.780 175.360 176.000 0.234 0.000 1.012 30 Q CA 0.193 56.049 55.803 0.087 0.000 0.891 30 Q CB 0.991 29.666 28.738 -0.105 0.000 1.201 30 Q HN 0.121 nan 8.270 nan 0.000 0.391 31 V N 5.516 125.606 119.914 0.294 0.000 2.680 31 V HA 0.440 4.562 4.120 0.003 0.000 0.309 31 V C -0.384 175.934 176.094 0.373 0.000 1.052 31 V CA -0.866 61.612 62.300 0.297 0.000 0.908 31 V CB 1.922 33.884 31.823 0.232 0.000 1.001 31 V HN 0.930 nan 8.190 nan 0.000 0.431 32 M N 4.557 124.319 119.600 0.270 0.000 2.149 32 M HA 0.535 5.017 4.480 0.003 0.000 0.342 32 M C -1.375 175.023 176.300 0.164 0.000 1.068 32 M CA -0.862 54.556 55.300 0.196 0.000 0.991 32 M CB 1.205 33.719 32.600 -0.144 0.000 1.596 32 M HN 0.608 nan 8.290 nan 0.000 0.439 33 L N 6.381 127.708 121.223 0.174 0.000 2.260 33 L HA 0.465 4.807 4.340 0.003 0.000 0.289 33 L C -1.854 175.113 176.870 0.161 0.000 1.057 33 L CA 0.371 55.297 54.840 0.142 0.000 0.811 33 L CB 0.455 42.572 42.059 0.097 0.000 1.184 33 L HN 0.644 nan 8.230 nan 0.000 0.429 34 F N 5.063 125.001 119.950 -0.020 0.000 2.495 34 F HA 0.567 5.096 4.527 0.003 0.000 0.327 34 F C 0.522 176.302 175.800 -0.033 0.000 1.103 34 F CA -0.550 57.426 58.000 -0.040 0.000 0.949 34 F CB 1.209 40.170 39.000 -0.064 0.000 1.142 34 F HN 0.583 nan 8.300 nan 0.000 0.457 35 R N 1.582 121.893 120.500 -0.314 0.000 2.542 35 R HA 0.360 4.702 4.340 0.003 0.000 0.227 35 R C -0.305 175.971 176.300 -0.040 0.000 1.257 35 R CA -0.467 55.537 56.100 -0.160 0.000 1.053 35 R CB 0.898 31.064 30.300 -0.224 0.000 1.463 35 R HN 0.624 nan 8.270 nan 0.000 0.550 36 S N 1.813 117.510 115.700 -0.006 0.000 2.481 36 S HA 0.162 4.634 4.470 0.003 0.000 0.282 36 S C -1.825 172.751 174.600 -0.039 0.000 1.243 36 S CA -1.381 56.808 58.200 -0.018 0.000 1.078 36 S CB 0.289 63.482 63.200 -0.011 0.000 0.916 36 S HN 0.411 nan 8.310 nan 0.000 0.495 37 P HA 0.181 nan 4.420 nan 0.000 0.276 37 P C -0.736 176.510 177.300 -0.089 0.000 1.244 37 P CA -0.570 62.499 63.100 -0.051 0.000 0.801 37 P CB 0.492 32.160 31.700 -0.053 0.000 1.006 38 Q N 0.905 120.669 119.800 -0.059 0.000 2.364 38 Q HA 0.212 4.554 4.340 0.003 0.000 0.267 38 Q C 0.028 175.822 176.000 -0.343 0.000 0.999 38 Q CA 0.514 56.247 55.803 -0.116 0.000 0.886 38 Q CB 0.375 29.202 28.738 0.148 0.000 1.243 38 Q HN 0.526 nan 8.270 nan 0.000 0.415 39 E N 0.309 119.987 120.200 -0.869 0.000 2.584 39 E HA 0.196 4.548 4.350 0.003 0.000 0.295 39 E C -1.725 174.334 176.600 -0.902 0.000 1.109 39 E CA -0.850 55.149 56.400 -0.668 0.000 0.900 39 E CB 0.151 29.656 29.700 -0.325 0.000 1.195 39 E HN 0.339 nan 8.360 nan 0.000 0.433 40 L N 3.162 124.106 121.223 -0.465 0.000 2.462 40 L HA 0.251 4.593 4.340 0.003 0.000 0.272 40 L C -0.467 176.312 176.870 -0.153 0.000 1.166 40 L CA 0.330 55.039 54.840 -0.217 0.000 0.880 40 L CB 0.398 42.442 42.059 -0.026 0.000 1.142 40 L HN 0.877 nan 8.230 nan 0.000 0.473 41 L N 3.664 124.831 121.223 -0.093 0.000 2.433 41 L HA 0.265 4.607 4.340 0.003 0.000 0.200 41 L C 0.312 177.196 176.870 0.023 0.000 1.059 41 L CA 0.170 54.982 54.840 -0.046 0.000 0.835 41 L CB 0.350 42.376 42.059 -0.055 0.000 1.076 41 L HN 0.634 nan 8.230 nan 0.000 0.481 42 c N -1.861 116.777 118.600 0.063 0.000 3.295 42 c HA 0.624 5.196 4.570 0.003 0.000 0.341 42 c C 0.322 174.510 174.090 0.163 0.000 1.418 42 c CA -1.000 55.385 56.329 0.094 0.000 1.240 42 c CB 1.052 43.585 42.510 0.038 0.000 1.562 42 c HN 0.422 nan 8.230 nan 0.000 0.457 43 G N -0.032 108.872 108.800 0.174 0.000 2.531 43 G HA2 0.879 4.841 3.960 0.003 0.000 0.313 43 G HA3 0.879 4.841 3.960 0.003 0.000 0.313 43 G C -0.663 174.349 174.900 0.187 0.000 1.238 43 G CA 0.417 45.654 45.100 0.228 0.000 0.994 43 G HN 1.679 nan 8.290 nan 0.000 0.493 44 A N -1.040 121.909 122.820 0.215 0.000 2.483 44 A HA 0.827 5.149 4.320 0.003 0.000 0.294 44 A C -0.476 177.250 177.584 0.237 0.000 1.077 44 A CA 0.171 52.328 52.037 0.201 0.000 0.633 44 A CB 0.907 20.018 19.000 0.185 0.000 1.318 44 A HN 2.140 nan 8.150 nan 0.000 0.455 45 S N -0.765 115.080 115.700 0.241 0.000 2.546 45 S HA 0.690 5.162 4.470 0.003 0.000 0.274 45 S C -1.372 173.385 174.600 0.261 0.000 1.121 45 S CA -0.561 57.808 58.200 0.281 0.000 0.887 45 S CB 1.467 64.832 63.200 0.274 0.000 1.094 45 S HN 1.840 nan 8.310 nan 0.000 0.474 46 L N 3.127 124.524 121.223 0.289 0.000 2.255 46 L HA 0.553 4.895 4.340 0.003 0.000 0.289 46 L C 0.527 177.525 176.870 0.213 0.000 1.046 46 L CA -0.533 54.462 54.840 0.257 0.000 0.816 46 L CB 0.449 42.666 42.059 0.263 0.000 1.197 46 L HN 0.855 nan 8.230 nan 0.000 0.427 47 I N 1.281 121.972 120.570 0.201 0.000 3.968 47 I HA 0.376 4.548 4.170 0.003 0.000 0.328 47 I C 0.489 176.692 176.117 0.143 0.000 1.290 47 I CA 0.274 61.654 61.300 0.135 0.000 1.163 47 I CB -0.091 37.987 38.000 0.129 0.000 1.024 47 I HN 0.605 nan 8.210 nan 0.000 0.413 48 S N 0.751 116.587 115.700 0.226 0.000 2.683 48 S HA 0.152 4.624 4.470 0.003 0.000 0.269 48 S C -0.345 174.472 174.600 0.363 0.000 1.165 48 S CA -0.035 58.336 58.200 0.285 0.000 0.840 48 S CB 0.872 64.250 63.200 0.296 0.000 1.169 48 S HN 0.277 nan 8.310 nan 0.000 0.490 49 D N -0.256 120.361 120.400 0.361 0.000 2.349 49 D HA 0.150 4.792 4.640 0.003 0.000 0.224 49 D C 1.155 177.502 176.300 0.078 0.000 1.029 49 D CA 0.237 54.355 54.000 0.196 0.000 0.879 49 D CB -0.166 40.543 40.800 -0.151 0.000 0.906 49 D HN 0.521 nan 8.370 nan 0.000 0.528 50 R N -1.754 118.799 120.500 0.090 0.000 2.412 50 R HA 0.233 4.575 4.340 0.003 0.000 0.212 50 R C -0.331 175.816 176.300 -0.255 0.000 0.878 50 R CA -0.139 55.890 56.100 -0.118 0.000 1.022 50 R CB 0.569 30.749 30.300 -0.199 0.000 1.265 50 R HN 0.039 nan 8.270 nan 0.000 0.620 51 W N 0.414 121.778 121.300 0.106 0.000 2.632 51 W HA 0.561 5.223 4.660 0.003 0.000 0.328 51 W C -0.727 175.869 176.519 0.128 0.000 1.044 51 W CA -0.674 56.738 57.345 0.113 0.000 1.225 51 W CB 1.603 31.116 29.460 0.088 0.000 1.396 51 W HN -0.353 nan 8.180 nan 0.000 0.499 52 V N 4.353 124.499 119.914 0.386 0.000 2.656 52 V HA 0.428 4.550 4.120 0.003 0.000 0.307 52 V C -0.959 175.317 176.094 0.302 0.000 1.051 52 V CA -1.058 61.417 62.300 0.291 0.000 0.893 52 V CB 1.800 33.752 31.823 0.214 0.000 0.999 52 V HN 0.289 nan 8.190 nan 0.000 0.426 53 L N 3.785 125.163 121.223 0.258 0.000 2.309 53 L HA 0.874 5.216 4.340 0.003 0.000 0.282 53 L C 0.060 177.051 176.870 0.201 0.000 1.036 53 L CA 0.876 55.861 54.840 0.242 0.000 0.806 53 L CB 1.707 43.900 42.059 0.224 0.000 1.220 53 L HN 0.896 nan 8.230 nan 0.000 0.429 54 T N 2.359 117.016 114.554 0.173 0.000 2.711 54 T HA 0.785 5.137 4.350 0.003 0.000 0.302 54 T C -1.377 173.346 174.700 0.039 0.000 1.373 54 T CA -0.037 62.126 62.100 0.105 0.000 1.000 54 T CB 1.130 70.046 68.868 0.080 0.000 1.483 54 T HN 0.806 nan 8.240 nan 0.000 0.499 55 A N 0.771 123.550 122.820 -0.069 0.000 2.354 55 A HA 0.702 5.024 4.320 0.003 0.000 0.269 55 A C 1.554 178.965 177.584 -0.288 0.000 1.109 55 A CA 0.333 52.259 52.037 -0.186 0.000 0.800 55 A CB 0.141 18.905 19.000 -0.393 0.000 1.045 55 A HN 1.239 nan 8.150 nan 0.000 0.489 56 A N 1.352 123.968 122.820 -0.340 0.000 1.933 56 A HA -0.176 4.146 4.320 0.003 0.000 0.218 56 A C 1.792 179.051 177.584 -0.541 0.000 1.175 56 A CA 1.817 53.520 52.037 -0.557 0.000 0.628 56 A CB -1.027 17.294 19.000 -1.132 0.000 0.814 56 A HN 1.103 nan 8.150 nan 0.000 0.444 57 H N -1.855 117.029 119.070 -0.311 0.000 2.545 57 H HA -0.049 4.509 4.556 0.003 0.000 0.282 57 H C 1.716 177.037 175.328 -0.013 0.000 1.020 57 H CA 1.259 57.299 56.048 -0.012 0.000 1.243 57 H CB -0.748 29.105 29.762 0.151 0.000 1.377 57 H HN 0.424 nan 8.280 nan 0.000 0.581 58 c N 1.321 119.646 118.600 -0.457 0.000 2.448 58 c HA 0.139 4.711 4.570 0.003 0.000 0.280 58 c C 1.366 175.397 174.090 -0.099 0.000 1.398 58 c CA -0.288 55.899 56.329 -0.237 0.000 1.774 58 c CB -0.535 41.840 42.510 -0.225 0.000 1.888 58 c HN 0.404 nan 8.230 nan 0.000 0.519 59 I N 1.046 121.554 120.570 -0.103 0.000 2.783 59 I HA 0.288 4.460 4.170 0.003 0.000 0.312 59 I C 0.804 176.902 176.117 -0.031 0.000 0.988 59 I CA 0.262 61.529 61.300 -0.054 0.000 1.182 59 I CB 0.789 38.761 38.000 -0.045 0.000 1.368 59 I HN 0.186 nan 8.210 nan 0.000 0.511 60 T N -0.146 114.390 114.554 -0.030 0.000 2.927 60 T HA 0.297 4.649 4.350 0.003 0.000 0.281 60 T C 0.905 175.582 174.700 -0.039 0.000 0.998 60 T CA -0.549 61.530 62.100 -0.036 0.000 1.019 60 T CB 1.305 70.151 68.868 -0.036 0.000 1.061 60 T HN 0.444 nan 8.240 nan 0.000 0.518 61 E N 0.918 121.086 120.200 -0.054 0.000 2.169 61 E HA -0.194 4.158 4.350 0.003 0.000 0.202 61 E C 1.624 178.201 176.600 -0.039 0.000 1.016 61 E CA 1.734 58.102 56.400 -0.055 0.000 0.817 61 E CB -0.547 29.105 29.700 -0.080 0.000 0.736 61 E HN 0.674 nan 8.360 nan 0.000 0.462 62 N N 0.131 118.810 118.700 -0.036 0.000 2.463 62 N HA -0.045 4.697 4.740 0.003 0.000 0.181 62 N C 0.459 175.959 175.510 -0.018 0.000 1.078 62 N CA 0.610 53.644 53.050 -0.027 0.000 0.902 62 N CB 0.254 38.724 38.487 -0.029 0.000 0.970 62 N HN 0.128 nan 8.380 nan 0.000 0.451 63 D N -0.165 120.224 120.400 -0.018 0.000 2.277 63 D HA 0.053 4.695 4.640 0.003 0.000 0.208 63 D C 0.461 176.760 176.300 -0.002 0.000 0.962 63 D CA 0.664 54.655 54.000 -0.015 0.000 0.865 63 D CB 0.474 41.260 40.800 -0.022 0.000 0.939 63 D HN 0.265 nan 8.370 nan 0.000 0.510 64 L N -0.345 120.881 121.223 0.005 0.000 2.235 64 L HA 0.621 4.963 4.340 0.003 0.000 0.260 64 L C -0.742 176.154 176.870 0.042 0.000 1.025 64 L CA -1.323 53.536 54.840 0.031 0.000 0.836 64 L CB 1.435 43.509 42.059 0.025 0.000 1.395 64 L HN -0.220 nan 8.230 nan 0.000 0.443 65 L N -0.999 120.270 121.223 0.077 0.000 2.720 65 L HA 0.891 5.233 4.340 0.003 0.000 0.261 65 L C -0.867 176.050 176.870 0.078 0.000 1.046 65 L CA -0.827 54.046 54.840 0.055 0.000 0.886 65 L CB 1.417 43.495 42.059 0.032 0.000 1.493 65 L HN 0.368 nan 8.230 nan 0.000 0.407 66 V N -1.396 118.547 119.914 0.048 0.000 2.815 66 V HA 0.835 4.957 4.120 0.003 0.000 0.314 66 V C -0.451 175.654 176.094 0.018 0.000 1.064 66 V CA -0.762 61.574 62.300 0.061 0.000 0.952 66 V CB 1.809 33.680 31.823 0.080 0.000 1.020 66 V HN 0.857 nan 8.190 nan 0.000 0.439 67 R N 3.321 123.828 120.500 0.011 0.000 2.476 67 R HA 0.750 5.092 4.340 0.003 0.000 0.305 67 R C -1.151 175.174 176.300 0.040 0.000 0.965 67 R CA -0.504 55.576 56.100 -0.033 0.000 0.867 67 R CB 2.031 32.235 30.300 -0.160 0.000 1.176 67 R HN 0.761 nan 8.270 nan 0.000 0.447 68 I N 0.500 121.111 120.570 0.069 0.000 2.648 68 I HA 0.415 4.587 4.170 0.003 0.000 0.304 68 I C 1.085 177.275 176.117 0.123 0.000 1.009 68 I CA -0.660 60.715 61.300 0.124 0.000 1.114 68 I CB 1.991 40.073 38.000 0.137 0.000 1.293 68 I HN 0.887 nan 8.210 nan 0.000 0.449 69 G N 3.055 111.948 108.800 0.155 0.000 2.153 69 G HA2 -0.238 3.724 3.960 0.003 0.000 0.252 69 G HA3 -0.238 3.724 3.960 0.003 0.000 0.252 69 G C 0.130 175.103 174.900 0.121 0.000 0.994 69 G CA -0.066 45.127 45.100 0.153 0.000 0.698 69 G HN 0.632 nan 8.290 nan 0.000 0.521 70 K N -1.500 119.005 120.400 0.174 0.000 2.090 70 K HA 0.615 4.937 4.320 0.003 0.000 0.250 70 K C 0.744 177.578 176.600 0.390 0.000 1.004 70 K CA -0.238 56.159 56.287 0.184 0.000 0.919 70 K CB 1.119 33.626 32.500 0.013 0.000 1.045 70 K HN 0.334 nan 8.250 nan 0.000 0.471 71 H N -0.735 118.465 119.070 0.217 0.000 1.837 71 H HA 0.100 4.658 4.556 0.003 0.000 0.168 71 H C 0.054 175.589 175.328 0.345 0.000 0.966 71 H CA 0.204 56.400 56.048 0.247 0.000 1.037 71 H CB 0.285 30.075 29.762 0.046 0.000 1.008 71 H HN 0.481 nan 8.280 nan 0.000 0.340 72 S N 0.630 116.445 115.700 0.193 0.000 2.572 72 S HA 0.066 4.538 4.470 0.003 0.000 0.279 72 S C 1.432 176.023 174.600 -0.016 0.000 1.341 72 S CA -0.112 58.144 58.200 0.094 0.000 1.043 72 S CB 1.007 64.243 63.200 0.060 0.000 0.887 72 S HN 0.542 nan 8.310 nan 0.000 0.516 73 R N 1.562 122.039 120.500 -0.039 0.000 2.073 73 R HA -0.046 4.296 4.340 0.003 0.000 0.229 73 R C 1.907 178.069 176.300 -0.230 0.000 1.120 73 R CA 1.986 57.905 56.100 -0.302 0.000 0.967 73 R CB -0.540 29.741 30.300 -0.032 0.000 0.862 73 R HN 0.865 nan 8.270 nan 0.000 0.436 74 T N -1.899 112.602 114.554 -0.088 0.000 2.969 74 T HA 0.271 4.622 4.350 0.003 0.000 0.250 74 T C 0.404 175.084 174.700 -0.032 0.000 1.021 74 T CA -0.603 61.469 62.100 -0.048 0.000 1.003 74 T CB 0.202 69.068 68.868 -0.003 0.000 1.040 74 T HN -0.059 nan 8.240 nan 0.000 0.492 75 R N 1.464 121.950 120.500 -0.023 0.000 2.490 75 R HA 0.381 4.723 4.340 0.003 0.000 0.280 75 R C -0.067 176.244 176.300 0.019 0.000 1.077 75 R CA -0.853 55.248 56.100 0.001 0.000 1.065 75 R CB 0.247 30.542 30.300 -0.008 0.000 1.003 75 R HN 0.552 nan 8.270 nan 0.000 0.470 76 Y N 2.990 123.235 120.300 -0.093 0.000 2.330 76 Y HA 0.283 4.835 4.550 0.003 0.000 0.387 76 Y C 0.343 176.191 175.900 -0.087 0.000 1.365 76 Y CA -0.627 57.408 58.100 -0.108 0.000 1.828 76 Y CB 0.851 39.254 38.460 -0.094 0.000 1.696 76 Y HN 0.617 nan 8.280 nan 0.000 0.616 77 R N 0.829 120.745 120.500 -0.973 0.000 2.664 77 R HA 0.223 4.565 4.340 0.003 0.000 0.260 77 R C -1.045 175.066 176.300 -0.314 0.000 1.062 77 R CA -0.435 55.203 56.100 -0.771 0.000 0.902 77 R CB 0.625 30.522 30.300 -0.672 0.000 1.258 77 R HN 0.886 nan 8.270 nan 0.000 0.465 78 N N -0.484 118.117 118.700 -0.165 0.000 2.863 78 N HA -0.184 4.558 4.740 0.003 0.000 0.245 78 N C 0.276 175.754 175.510 -0.053 0.000 1.001 78 N CA 1.460 54.465 53.050 -0.074 0.000 0.901 78 N CB -1.054 37.392 38.487 -0.069 0.000 1.124 78 N HN 0.467 nan 8.380 nan 0.000 0.582 79 V N -0.297 119.563 119.914 -0.090 0.000 3.177 79 V HA 0.029 4.151 4.120 0.003 0.000 0.219 79 V C 0.906 176.994 176.094 -0.011 0.000 1.344 79 V CA 0.884 63.148 62.300 -0.060 0.000 1.324 79 V CB 0.426 32.122 31.823 -0.212 0.000 1.165 79 V HN 0.383 nan 8.190 nan 0.000 0.510 80 E N 1.579 121.753 120.200 -0.043 0.000 2.349 80 E HA 0.395 4.747 4.350 0.003 0.000 0.262 80 E C -0.934 175.695 176.600 0.047 0.000 1.088 80 E CA -0.584 55.825 56.400 0.014 0.000 0.899 80 E CB 0.946 30.645 29.700 -0.002 0.000 1.044 80 E HN 0.059 nan 8.360 nan 0.000 0.420 81 K N 2.212 122.647 120.400 0.059 0.000 2.397 81 K HA 0.443 4.765 4.320 0.003 0.000 0.253 81 K C -0.645 175.975 176.600 0.034 0.000 0.932 81 K CA -0.646 55.675 56.287 0.055 0.000 0.795 81 K CB 1.823 34.361 32.500 0.063 0.000 1.159 81 K HN 0.558 nan 8.250 nan 0.000 0.424 82 I N 0.775 121.353 120.570 0.013 0.000 2.488 82 I HA 0.319 4.491 4.170 0.003 0.000 0.299 82 I C 0.331 176.440 176.117 -0.013 0.000 0.984 82 I CA -0.450 60.837 61.300 -0.022 0.000 1.250 82 I CB 1.828 39.790 38.000 -0.063 0.000 1.389 82 I HN 0.453 nan 8.210 nan 0.000 0.488 83 S N 5.423 121.116 115.700 -0.012 0.000 2.536 83 S HA 0.615 5.087 4.470 0.003 0.000 0.271 83 S C -0.788 173.803 174.600 -0.016 0.000 1.134 83 S CA -0.700 57.493 58.200 -0.012 0.000 0.897 83 S CB 1.359 64.558 63.200 -0.001 0.000 1.094 83 S HN 0.410 nan 8.310 nan 0.000 0.473 84 M N 3.010 122.594 119.600 -0.027 0.000 2.227 84 M HA 0.530 5.012 4.480 0.003 0.000 0.316 84 M C -0.841 175.436 176.300 -0.038 0.000 1.144 84 M CA -0.608 54.674 55.300 -0.029 0.000 1.121 84 M CB 0.557 33.136 32.600 -0.035 0.000 1.440 84 M HN 0.625 nan 8.290 nan 0.000 0.473 85 L N 1.609 122.808 121.223 -0.039 0.000 2.272 85 L HA 0.295 4.637 4.340 0.003 0.000 0.289 85 L C 1.034 177.856 176.870 -0.079 0.000 1.032 85 L CA -0.227 54.580 54.840 -0.055 0.000 0.810 85 L CB 1.124 43.159 42.059 -0.039 0.000 1.205 85 L HN 0.809 nan 8.230 nan 0.000 0.422 86 E N 2.367 122.503 120.200 -0.106 0.000 2.076 86 E HA -0.065 4.287 4.350 0.003 0.000 0.190 86 E C 0.044 176.562 176.600 -0.136 0.000 0.979 86 E CA 0.973 57.305 56.400 -0.113 0.000 0.807 86 E CB 0.593 30.214 29.700 -0.131 0.000 0.761 86 E HN 0.412 nan 8.360 nan 0.000 0.454 87 K N -0.455 119.844 120.400 -0.170 0.000 2.587 87 K HA 0.398 4.720 4.320 0.003 0.000 0.276 87 K C -1.940 174.463 176.600 -0.329 0.000 0.956 87 K CA -0.348 55.770 56.287 -0.281 0.000 0.857 87 K CB 1.308 33.586 32.500 -0.369 0.000 1.431 87 K HN -0.031 nan 8.250 nan 0.000 0.420 88 I N 3.829 124.154 120.570 -0.408 0.000 2.406 88 I HA 0.392 4.564 4.170 0.003 0.000 0.290 88 I C -0.995 174.911 176.117 -0.351 0.000 0.999 88 I CA -0.900 60.254 61.300 -0.243 0.000 1.124 88 I CB 1.280 39.229 38.000 -0.085 0.000 1.289 88 I HN 0.510 nan 8.210 nan 0.000 0.441 89 Y N 5.271 125.722 120.300 0.251 0.000 2.388 89 Y HA 0.466 5.018 4.550 0.003 0.000 0.328 89 Y C -0.130 175.996 175.900 0.377 0.000 0.963 89 Y CA -0.989 57.300 58.100 0.316 0.000 1.240 89 Y CB 1.406 40.081 38.460 0.358 0.000 1.118 89 Y HN 0.165 nan 8.280 nan 0.000 0.484 90 V N 3.419 123.566 119.914 0.390 0.000 2.481 90 V HA 0.099 4.221 4.120 0.003 0.000 0.286 90 V C 0.432 176.705 176.094 0.297 0.000 1.042 90 V CA -0.919 61.535 62.300 0.258 0.000 0.928 90 V CB 0.728 32.641 31.823 0.150 0.000 0.986 90 V HN 0.693 nan 8.190 nan 0.000 0.462 91 H N 8.300 127.336 119.070 -0.056 0.000 3.094 91 H HA 0.012 4.570 4.556 0.003 0.000 0.320 91 H C -1.369 173.977 175.328 0.029 0.000 1.000 91 H CA -0.971 54.903 56.048 -0.289 0.000 1.413 91 H CB 1.569 30.899 29.762 -0.720 0.000 1.405 91 H HN 0.425 nan 8.280 nan 0.000 0.586 92 P HA -0.122 nan 4.420 nan 0.000 0.219 92 P C 0.506 177.986 177.300 0.300 0.000 1.146 92 P CA 1.265 64.501 63.100 0.225 0.000 0.808 92 P CB 0.305 32.088 31.700 0.138 0.000 0.779 93 R N -1.154 119.654 120.500 0.514 0.000 2.586 93 R HA 0.121 4.463 4.340 0.003 0.000 0.306 93 R C 0.155 176.486 176.300 0.052 0.000 1.079 93 R CA -0.693 55.525 56.100 0.197 0.000 1.083 93 R CB -0.477 29.892 30.300 0.114 0.000 1.306 93 R HN 0.178 nan 8.270 nan 0.000 0.567 94 Y N 2.031 122.343 120.300 0.019 0.000 2.605 94 Y HA 0.017 4.569 4.550 0.003 0.000 0.336 94 Y C -0.062 175.850 175.900 0.019 0.000 1.111 94 Y CA -0.905 57.182 58.100 -0.023 0.000 1.422 94 Y CB 0.067 38.571 38.460 0.073 0.000 1.193 94 Y HN -0.093 nan 8.280 nan 0.000 0.526 95 N N 8.624 127.142 118.700 -0.303 0.000 2.719 95 N HA 0.011 4.753 4.740 0.003 0.000 0.243 95 N C -0.254 174.917 175.510 -0.564 0.000 1.104 95 N CA -0.579 52.199 53.050 -0.453 0.000 0.981 95 N CB -0.180 38.138 38.487 -0.282 0.000 1.290 95 N HN 0.832 nan 8.380 nan 0.000 0.513 96 W N 3.773 124.596 121.300 -0.794 0.000 2.564 96 W HA 0.203 4.864 4.660 0.003 0.000 0.447 96 W C 0.428 176.790 176.519 -0.262 0.000 0.701 96 W CA -0.569 56.447 57.345 -0.549 0.000 2.223 96 W CB -0.823 28.337 29.460 -0.500 0.000 0.990 96 W HN 0.398 nan 8.180 nan 0.000 0.698 97 E N 2.403 122.418 120.200 -0.308 0.000 2.240 97 E HA -0.353 3.999 4.350 0.003 0.000 0.236 97 E C 1.393 177.898 176.600 -0.159 0.000 1.085 97 E CA 2.747 59.026 56.400 -0.202 0.000 0.979 97 E CB -0.303 29.277 29.700 -0.201 0.000 0.845 97 E HN 0.389 nan 8.360 nan 0.000 0.483 98 N N -0.696 117.905 118.700 -0.166 0.000 2.241 98 N HA 0.080 4.822 4.740 0.003 0.000 0.238 98 N C 0.015 175.456 175.510 -0.115 0.000 1.244 98 N CA 0.009 52.968 53.050 -0.153 0.000 0.880 98 N CB 0.050 38.441 38.487 -0.159 0.000 1.179 98 N HN 0.223 nan 8.380 nan 0.000 0.513 99 L N -0.407 120.776 121.223 -0.066 0.000 4.001 99 L HA -0.265 4.077 4.340 0.003 0.000 0.413 99 L C -0.441 176.469 176.870 0.068 0.000 1.185 99 L CA 0.859 55.742 54.840 0.072 0.000 0.963 99 L CB -1.938 40.168 42.059 0.079 0.000 1.976 99 L HN 0.265 nan 8.230 nan 0.000 0.939 100 D N 1.291 121.675 120.400 -0.026 0.000 2.455 100 D HA 0.206 4.848 4.640 0.003 0.000 0.241 100 D C 1.004 177.287 176.300 -0.028 0.000 1.138 100 D CA 0.363 54.337 54.000 -0.044 0.000 0.877 100 D CB 0.450 41.194 40.800 -0.093 0.000 1.187 100 D HN 0.193 nan 8.370 nan 0.000 0.451 101 R N 1.608 122.056 120.500 -0.087 0.000 3.423 101 R HA -0.199 4.143 4.340 0.003 0.000 0.271 101 R C -0.836 175.415 176.300 -0.082 0.000 1.093 101 R CA 0.531 56.491 56.100 -0.234 0.000 0.730 101 R CB -1.684 28.245 30.300 -0.618 0.000 1.190 101 R HN 0.499 nan 8.270 nan 0.000 0.437 102 D N 1.403 121.827 120.400 0.040 0.000 2.455 102 D HA 0.349 4.991 4.640 0.003 0.000 0.234 102 D C -0.146 176.108 176.300 -0.076 0.000 1.224 102 D CA 0.250 54.268 54.000 0.030 0.000 0.999 102 D CB 0.148 41.055 40.800 0.179 0.000 1.072 102 D HN 0.372 nan 8.370 nan 0.000 0.514 103 I N 1.270 121.734 120.570 -0.178 0.000 2.787 103 I HA 0.616 4.788 4.170 0.003 0.000 0.294 103 I C -1.983 174.101 176.117 -0.055 0.000 1.365 103 I CA -0.589 60.662 61.300 -0.083 0.000 1.029 103 I CB 1.749 39.718 38.000 -0.052 0.000 1.313 103 I HN 0.320 nan 8.210 nan 0.000 0.431 104 A N 7.183 130.082 122.820 0.131 0.000 2.520 104 A HA 0.757 5.079 4.320 0.003 0.000 0.298 104 A C -2.105 175.719 177.584 0.400 0.000 1.051 104 A CA -0.472 51.733 52.037 0.280 0.000 0.690 104 A CB 1.766 20.836 19.000 0.115 0.000 1.281 104 A HN 0.629 nan 8.150 nan 0.000 0.402 105 L N 2.013 123.566 121.223 0.550 0.000 2.317 105 L HA 0.585 4.927 4.340 0.003 0.000 0.281 105 L C -0.912 176.299 176.870 0.568 0.000 1.024 105 L CA -0.560 54.597 54.840 0.529 0.000 0.810 105 L CB 1.571 43.892 42.059 0.438 0.000 1.240 105 L HN 0.634 nan 8.230 nan 0.000 0.427 106 L N 3.531 125.038 121.223 0.474 0.000 2.305 106 L HA 0.469 4.811 4.340 0.003 0.000 0.284 106 L C -0.399 176.583 176.870 0.186 0.000 1.013 106 L CA -0.824 54.191 54.840 0.292 0.000 0.819 106 L CB 1.574 43.734 42.059 0.168 0.000 1.227 106 L HN 0.383 nan 8.230 nan 0.000 0.417 107 K N 4.333 124.699 120.400 -0.055 0.000 2.262 107 K HA 0.463 4.785 4.320 0.003 0.000 0.282 107 K C -0.800 175.601 176.600 -0.333 0.000 1.066 107 K CA -0.150 55.777 56.287 -0.600 0.000 0.901 107 K CB 0.538 32.653 32.500 -0.642 0.000 1.089 107 K HN 0.496 nan 8.250 nan 0.000 0.476 108 L N 5.207 126.239 121.223 -0.319 0.000 2.367 108 L HA 0.196 4.538 4.340 0.003 0.000 0.275 108 L C 1.526 178.295 176.870 -0.168 0.000 1.129 108 L CA -0.290 54.447 54.840 -0.170 0.000 0.839 108 L CB 0.815 42.810 42.059 -0.107 0.000 1.133 108 L HN 0.790 nan 8.230 nan 0.000 0.453 109 K N 2.256 122.588 120.400 -0.113 0.000 2.218 109 K HA -0.075 4.247 4.320 0.003 0.000 0.205 109 K C -0.101 176.449 176.600 -0.083 0.000 1.046 109 K CA 1.516 57.747 56.287 -0.094 0.000 0.933 109 K CB 0.260 32.719 32.500 -0.068 0.000 0.728 109 K HN 0.499 nan 8.250 nan 0.000 0.454 110 K N 0.756 121.109 120.400 -0.078 0.000 2.550 110 K HA 0.253 4.575 4.320 0.003 0.000 0.252 110 K C -2.726 173.833 176.600 -0.068 0.000 0.943 110 K CA -2.037 54.210 56.287 -0.067 0.000 0.806 110 K CB 2.229 34.699 32.500 -0.050 0.000 1.289 110 K HN -0.077 nan 8.250 nan 0.000 0.435 111 P HA -0.052 nan 4.420 nan 0.000 0.267 111 P C -0.632 176.622 177.300 -0.077 0.000 1.201 111 P CA -0.364 62.688 63.100 -0.080 0.000 0.775 111 P CB 0.863 32.506 31.700 -0.095 0.000 0.854 112 V N 3.298 123.168 119.914 -0.072 0.000 2.483 112 V HA 0.430 4.552 4.120 0.003 0.000 0.295 112 V C -2.265 173.734 176.094 -0.158 0.000 1.035 112 V CA -2.654 59.618 62.300 -0.047 0.000 0.896 112 V CB 1.478 33.335 31.823 0.057 0.000 0.986 112 V HN 0.525 nan 8.190 nan 0.000 0.447 113 P HA 0.263 nan 4.420 nan 0.000 0.276 113 P C -0.875 176.442 177.300 0.028 0.000 1.230 113 P CA -0.082 62.927 63.100 -0.152 0.000 0.776 113 P CB 0.594 32.266 31.700 -0.048 0.000 0.888 114 F N 0.965 120.959 119.950 0.073 0.000 2.375 114 F HA 0.466 4.995 4.527 0.003 0.000 0.313 114 F C 1.681 177.538 175.800 0.095 0.000 1.176 114 F CA -0.111 57.953 58.000 0.107 0.000 1.142 114 F CB 0.263 39.350 39.000 0.146 0.000 1.275 114 F HN 0.513 nan 8.300 nan 0.000 0.544 115 S N -1.180 114.706 115.700 0.311 0.000 2.761 115 S HA 0.240 4.712 4.470 0.003 0.000 0.290 115 S C -0.052 174.527 174.600 -0.034 0.000 1.222 115 S CA -0.660 57.618 58.200 0.129 0.000 0.954 115 S CB 0.741 64.024 63.200 0.138 0.000 1.281 115 S HN 0.309 nan 8.310 nan 0.000 0.527 116 D N 0.023 120.279 120.400 -0.241 0.000 2.219 116 D HA 0.110 4.752 4.640 0.003 0.000 0.205 116 D C 0.759 176.647 176.300 -0.687 0.000 0.970 116 D CA 1.468 55.128 54.000 -0.568 0.000 0.851 116 D CB -0.254 39.968 40.800 -0.963 0.000 0.943 116 D HN 0.560 nan 8.370 nan 0.000 0.488 117 Y N -0.696 119.600 120.300 -0.007 0.000 2.445 117 Y HA 0.370 4.922 4.550 0.003 0.000 0.247 117 Y C 0.611 176.515 175.900 0.008 0.000 1.129 117 Y CA -0.251 57.834 58.100 -0.024 0.000 1.251 117 Y CB 0.917 39.370 38.460 -0.012 0.000 1.176 117 Y HN -0.203 nan 8.280 nan 0.000 0.522 118 I N 0.418 121.092 120.570 0.173 0.000 2.439 118 I HA 0.374 4.546 4.170 0.003 0.000 0.285 118 I C -1.313 174.931 176.117 0.211 0.000 1.021 118 I CA -0.569 60.856 61.300 0.208 0.000 1.091 118 I CB 1.706 39.870 38.000 0.275 0.000 1.242 118 I HN 0.027 nan 8.210 nan 0.000 0.439 119 H N 7.046 126.088 119.070 -0.047 0.000 3.129 119 H HA 0.327 4.885 4.556 0.003 0.000 0.342 119 H C -2.892 172.387 175.328 -0.083 0.000 1.092 119 H CA -0.749 55.129 56.048 -0.283 0.000 1.310 119 H CB 2.924 32.592 29.762 -0.157 0.000 1.932 119 H HN 0.241 nan 8.280 nan 0.000 0.507 120 P HA 0.078 nan 4.420 nan 0.000 0.272 120 P C -0.480 176.819 177.300 -0.000 0.000 1.223 120 P CA -0.182 62.840 63.100 -0.130 0.000 0.784 120 P CB 1.703 33.260 31.700 -0.239 0.000 0.923 121 V N 2.446 122.333 119.914 -0.045 0.000 2.973 121 V HA 0.282 4.404 4.120 0.003 0.000 0.314 121 V C -0.167 175.741 176.094 -0.310 0.000 1.066 121 V CA -0.546 61.497 62.300 -0.429 0.000 1.021 121 V CB 1.488 32.761 31.823 -0.917 0.000 1.076 121 V HN 0.700 nan 8.190 nan 0.000 0.462 122 C N 4.755 123.802 119.300 -0.422 0.000 2.463 122 C HA 0.476 4.938 4.460 0.003 0.000 0.380 122 C C 0.198 175.105 174.990 -0.138 0.000 1.264 122 C CA -0.876 57.914 59.018 -0.380 0.000 2.161 122 C CB -0.029 27.162 27.740 -0.916 0.000 2.515 122 C HN 0.709 nan 8.230 nan 0.000 0.565 123 L N 5.747 126.978 121.223 0.014 0.000 2.305 123 L HA 0.333 4.675 4.340 0.003 0.000 0.281 123 L C -1.641 175.431 176.870 0.338 0.000 1.085 123 L CA -1.204 53.730 54.840 0.157 0.000 0.813 123 L CB 1.106 43.235 42.059 0.117 0.000 1.157 123 L HN 0.483 nan 8.230 nan 0.000 0.436 124 P HA 0.044 nan 4.420 nan 0.000 0.269 124 P C -1.427 176.062 177.300 0.315 0.000 1.209 124 P CA -0.328 62.966 63.100 0.324 0.000 0.776 124 P CB 0.813 32.629 31.700 0.193 0.000 0.876 125 D N 0.464 120.922 120.400 0.096 0.000 2.326 125 D HA 0.183 4.825 4.640 0.003 0.000 0.248 125 D C 1.052 177.179 176.300 -0.289 0.000 1.001 125 D CA -0.987 53.076 54.000 0.106 0.000 0.961 125 D CB 1.117 41.950 40.800 0.056 0.000 1.183 125 D HN 0.229 nan 8.370 nan 0.000 0.502 126 K N -0.512 119.726 120.400 -0.270 0.000 2.127 126 K HA -0.270 4.052 4.320 0.003 0.000 0.208 126 K C 1.758 178.063 176.600 -0.492 0.000 1.047 126 K CA 1.530 57.392 56.287 -0.709 0.000 0.927 126 K CB 0.064 32.511 32.500 -0.089 0.000 0.716 126 K HN 0.526 nan 8.250 nan 0.000 0.450 127 Q N 0.469 120.102 119.800 -0.279 0.000 2.020 127 Q HA -0.088 4.254 4.340 0.003 0.000 0.202 127 Q C -0.115 175.714 176.000 -0.285 0.000 0.982 127 Q CA 1.302 56.969 55.803 -0.228 0.000 0.838 127 Q CB -0.235 28.413 28.738 -0.150 0.000 0.899 127 Q HN 0.196 nan 8.270 nan 0.000 0.423 128 T N 2.345 116.696 114.554 -0.337 0.000 2.709 128 T HA -0.011 4.341 4.350 0.003 0.000 0.269 128 T C 0.979 175.461 174.700 -0.364 0.000 1.008 128 T CA 0.911 62.766 62.100 -0.409 0.000 1.194 128 T CB -0.013 68.477 68.868 -0.630 0.000 0.986 128 T HN 0.477 nan 8.240 nan 0.000 0.508 129 L N 1.022 122.167 121.223 -0.130 0.000 2.794 129 L HA -0.155 4.187 4.340 0.003 0.000 0.442 129 L C 0.765 177.559 176.870 -0.126 0.000 0.710 129 L CA 0.311 55.148 54.840 -0.006 0.000 2.990 129 L CB -0.918 41.126 42.059 -0.026 0.000 0.803 129 L HN 0.456 nan 8.230 nan 0.000 0.711 130 L N 3.150 124.213 121.223 -0.266 0.000 2.391 130 L HA 0.230 4.572 4.340 0.003 0.000 0.249 130 L C 0.673 177.309 176.870 -0.391 0.000 1.308 130 L CA 0.776 55.393 54.840 -0.371 0.000 1.209 130 L CB -0.428 41.364 42.059 -0.446 0.000 1.401 130 L HN 0.069 nan 8.230 nan 0.000 0.416 131 R N 2.720 122.946 120.500 -0.457 0.000 2.725 131 R HA 0.787 5.129 4.340 0.003 0.000 0.277 131 R C -0.452 175.639 176.300 -0.349 0.000 0.987 131 R CA -0.740 55.066 56.100 -0.490 0.000 0.901 131 R CB 0.713 30.559 30.300 -0.758 0.000 1.207 131 R HN 0.243 nan 8.270 nan 0.000 0.463 132 A N 0.686 123.366 122.820 -0.233 0.000 2.555 132 A HA 0.362 4.684 4.320 0.003 0.000 0.233 132 A C 1.487 179.049 177.584 -0.038 0.000 1.060 132 A CA 1.317 53.280 52.037 -0.124 0.000 0.759 132 A CB -0.681 18.257 19.000 -0.103 0.000 0.995 132 A HN 1.328 nan 8.150 nan 0.000 0.506 133 G N -0.015 108.803 108.800 0.031 0.000 2.396 133 G HA2 -0.268 3.694 3.960 0.003 0.000 0.242 133 G HA3 -0.268 3.694 3.960 0.003 0.000 0.242 133 G C 0.181 175.222 174.900 0.236 0.000 1.069 133 G CA 0.626 45.799 45.100 0.122 0.000 0.633 133 G HN 0.901 nan 8.290 nan 0.000 0.517 134 Y N 2.729 123.004 120.300 -0.041 0.000 2.569 134 Y HA 0.448 5.000 4.550 0.003 0.000 0.332 134 Y C 1.297 177.198 175.900 0.003 0.000 1.120 134 Y CA -0.408 57.673 58.100 -0.032 0.000 1.416 134 Y CB 0.520 38.944 38.460 -0.060 0.000 1.210 134 Y HN 0.160 nan 8.280 nan 0.000 0.528 135 K N 2.437 122.892 120.400 0.091 0.000 2.174 135 K HA 0.569 4.891 4.320 0.003 0.000 0.275 135 K C 0.451 177.060 176.600 0.015 0.000 1.015 135 K CA -0.379 55.945 56.287 0.061 0.000 0.933 135 K CB 1.129 33.655 32.500 0.044 0.000 1.025 135 K HN 0.853 nan 8.250 nan 0.000 0.463 136 G N 1.336 110.073 108.800 -0.106 0.000 2.685 136 G HA2 0.518 4.480 3.960 0.003 0.000 0.298 136 G HA3 0.518 4.480 3.960 0.003 0.000 0.298 136 G C -1.348 173.190 174.900 -0.603 0.000 1.277 136 G CA -0.669 44.059 45.100 -0.619 0.000 0.986 136 G HN 0.523 nan 8.290 nan 0.000 0.487 137 R N -0.458 119.694 120.500 -0.580 0.000 2.599 137 R HA 0.640 4.982 4.340 0.003 0.000 0.295 137 R C -1.556 174.578 176.300 -0.277 0.000 0.963 137 R CA -0.434 55.511 56.100 -0.259 0.000 0.883 137 R CB 2.080 32.391 30.300 0.018 0.000 1.171 137 R HN 0.321 nan 8.270 nan 0.000 0.450 138 V N 3.234 123.056 119.914 -0.154 0.000 2.604 138 V HA 0.509 4.631 4.120 0.003 0.000 0.305 138 V C -0.331 175.707 176.094 -0.093 0.000 1.043 138 V CA -0.586 61.704 62.300 -0.017 0.000 0.888 138 V CB 2.083 33.983 31.823 0.129 0.000 0.995 138 V HN 1.008 nan 8.190 nan 0.000 0.429 139 T N 0.637 115.141 114.554 -0.084 0.000 2.907 139 T HA 0.960 5.312 4.350 0.003 0.000 0.292 139 T C -0.194 174.360 174.700 -0.243 0.000 1.043 139 T CA -0.411 61.554 62.100 -0.224 0.000 1.003 139 T CB 2.127 70.832 68.868 -0.271 0.000 1.084 139 T HN 1.381 nan 8.240 nan 0.000 0.483 140 G N -0.178 108.381 108.800 -0.402 0.000 2.368 140 G HA2 0.411 4.373 3.960 0.003 0.000 0.293 140 G HA3 0.411 4.373 3.960 0.003 0.000 0.293 140 G C -1.195 173.460 174.900 -0.408 0.000 1.467 140 G CA -0.863 44.024 45.100 -0.355 0.000 0.804 140 G HN 0.672 nan 8.290 nan 0.000 0.535 141 W N 1.207 122.501 121.300 -0.010 0.000 3.102 141 W HA 0.373 5.035 4.660 0.003 0.000 0.401 141 W C 1.082 177.601 176.519 0.000 0.000 1.070 141 W CA -0.174 57.162 57.345 -0.015 0.000 1.921 141 W CB 0.868 30.328 29.460 0.000 0.000 1.118 141 W HN 0.805 nan 8.180 nan 0.000 0.647 142 G N 1.413 110.305 108.800 0.154 0.000 2.653 142 G HA2 0.007 3.969 3.960 0.003 0.000 0.265 142 G HA3 0.007 3.969 3.960 0.003 0.000 0.265 142 G C 0.429 175.377 174.900 0.080 0.000 1.237 142 G CA -0.501 44.667 45.100 0.113 0.000 0.946 142 G HN -0.080 nan 8.290 nan 0.000 0.522 143 N N -0.754 117.985 118.700 0.065 0.000 2.374 143 N HA -0.015 4.727 4.740 0.003 0.000 0.241 143 N C 1.360 176.894 175.510 0.040 0.000 1.262 143 N CA -0.053 53.027 53.050 0.050 0.000 0.880 143 N CB 1.200 39.712 38.487 0.042 0.000 1.105 143 N HN 0.327 nan 8.380 nan 0.000 0.438 144 L N 0.199 121.444 121.223 0.037 0.000 2.375 144 L HA 0.104 4.446 4.340 0.003 0.000 0.215 144 L C 0.883 177.774 176.870 0.034 0.000 1.108 144 L CA 0.586 55.445 54.840 0.032 0.000 0.830 144 L CB -0.056 42.023 42.059 0.034 0.000 0.959 144 L HN 0.530 nan 8.230 nan 0.000 0.457 145 R N -2.180 118.340 120.500 0.033 0.000 2.716 145 R HA 0.470 4.812 4.340 0.003 0.000 0.271 145 R C -0.288 176.029 176.300 0.028 0.000 1.028 145 R CA -0.261 55.858 56.100 0.031 0.000 0.883 145 R CB 0.776 31.094 30.300 0.029 0.000 1.250 145 R HN -0.234 nan 8.270 nan 0.000 0.465 146 E N 0.422 120.637 120.200 0.026 0.000 2.379 146 E HA 0.205 4.557 4.350 0.003 0.000 0.209 146 E C 0.241 176.852 176.600 0.019 0.000 1.284 146 E CA 0.553 56.967 56.400 0.023 0.000 1.333 146 E CB -0.077 nan 29.700 nan 0.000 1.307 146 E HN 0.718 nan 8.360 nan 0.000 0.441 147 T N -4.742 109.824 114.554 0.019 0.000 2.841 147 T HA 0.296 4.648 4.350 0.003 0.000 0.277 147 T C -0.644 174.066 174.700 0.017 0.000 1.750 147 T CA 0.224 62.334 62.100 0.017 0.000 1.005 147 T CB -1.093 67.784 68.868 0.014 0.000 2.128 147 T HN 1.365 nan 8.240 nan 0.000 0.525 148 W N 0.137 121.446 121.300 0.015 0.000 3.400 148 W HA 0.827 5.489 4.660 0.003 0.000 0.555 148 W C 1.264 177.791 176.519 0.013 0.000 1.341 148 W CA 0.903 58.257 57.345 0.015 0.000 0.877 148 W CB -0.740 28.730 29.460 0.015 0.000 2.866 148 W HN 1.310 nan 8.180 nan 0.000 0.698 149 E N -1.138 119.076 120.200 0.023 0.000 4.155 149 E HA -0.288 4.064 4.350 0.003 0.000 0.367 149 E C 1.388 178.006 176.600 0.029 0.000 0.631 149 E CA 1.527 57.943 56.400 0.026 0.000 1.351 149 E CB -1.619 28.095 29.700 0.023 0.000 1.759 149 E HN 0.878 nan 8.360 nan 0.000 0.401 150 I N -1.544 119.043 120.570 0.029 0.000 2.716 150 I HA 0.006 4.178 4.170 0.003 0.000 0.259 150 I C 0.715 176.856 176.117 0.040 0.000 1.172 150 I CA 0.582 61.901 61.300 0.032 0.000 1.478 150 I CB -0.015 38.002 38.000 0.029 0.000 1.104 150 I HN -0.021 nan 8.210 nan 0.000 0.439 151 Q N 3.874 123.701 119.800 0.043 0.000 2.290 151 Q HA 0.448 4.790 4.340 0.003 0.000 0.259 151 Q C -2.310 173.729 176.000 0.065 0.000 0.941 151 Q CA -2.357 53.481 55.803 0.059 0.000 0.912 151 Q CB 1.121 29.892 28.738 0.056 0.000 1.244 151 Q HN 0.209 nan 8.270 nan 0.000 0.441 152 P HA -0.059 nan 4.420 nan 0.000 0.272 152 P C 0.050 177.408 177.300 0.098 0.000 1.230 152 P CA -0.022 63.125 63.100 0.079 0.000 0.788 152 P CB 1.178 32.921 31.700 0.072 0.000 0.949 153 S N 0.409 116.154 115.700 0.075 0.000 2.503 153 S HA 0.159 4.631 4.470 0.003 0.000 0.217 153 S C 0.824 175.475 174.600 0.085 0.000 0.999 153 S CA 0.417 58.661 58.200 0.073 0.000 0.914 153 S CB -0.651 62.581 63.200 0.055 0.000 0.782 153 S HN 0.513 nan 8.310 nan 0.000 0.520 154 V N -1.636 118.316 119.914 0.063 0.000 3.159 154 V HA 0.709 4.830 4.120 0.003 0.000 0.308 154 V C -0.405 175.628 176.094 -0.102 0.000 1.190 154 V CA -1.559 60.721 62.300 -0.033 0.000 1.037 154 V CB 1.165 32.835 31.823 -0.254 0.000 1.060 154 V HN 0.250 nan 8.190 nan 0.000 0.437 155 L N 2.660 123.701 121.223 -0.302 0.000 2.573 155 L HA 0.241 4.583 4.340 0.003 0.000 0.290 155 L C 0.207 176.772 176.870 -0.508 0.000 1.247 155 L CA 1.341 55.702 54.840 -0.799 0.000 0.876 155 L CB -0.073 41.489 42.059 -0.828 0.000 1.123 155 L HN 0.871 nan 8.230 nan 0.000 0.505 156 Q N 3.695 123.192 119.800 -0.506 0.000 2.301 156 Q HA 0.608 4.950 4.340 0.003 0.000 0.267 156 Q C -1.068 174.659 176.000 -0.454 0.000 1.035 156 Q CA -0.579 54.997 55.803 -0.379 0.000 0.856 156 Q CB 2.290 30.865 28.738 -0.272 0.000 1.337 156 Q HN 0.592 nan 8.270 nan 0.000 0.450 157 V N 0.795 120.345 119.914 -0.607 0.000 2.823 157 V HA 0.841 4.963 4.120 0.003 0.000 0.312 157 V C -1.427 174.025 176.094 -1.071 0.000 1.072 157 V CA -0.626 61.259 62.300 -0.692 0.000 0.937 157 V CB 2.239 33.717 31.823 -0.576 0.000 1.013 157 V HN 0.540 nan 8.190 nan 0.000 0.430 158 V N 5.207 124.711 119.914 -0.684 0.000 3.048 158 V HA 0.658 4.780 4.120 0.003 0.000 0.303 158 V C -1.453 174.543 176.094 -0.164 0.000 1.214 158 V CA -0.687 61.262 62.300 -0.585 0.000 0.984 158 V CB 2.732 34.399 31.823 -0.259 0.000 1.054 158 V HN 1.028 nan 8.190 nan 0.000 0.430 159 N N 5.482 124.249 118.700 0.112 0.000 2.372 159 N HA 0.729 5.470 4.740 0.003 0.000 0.291 159 N C -1.343 174.269 175.510 0.170 0.000 1.024 159 N CA -0.248 52.901 53.050 0.165 0.000 0.873 159 N CB 2.061 40.735 38.487 0.311 0.000 1.206 159 N HN 0.570 nan 8.380 nan 0.000 0.486 160 L N 2.295 123.514 121.223 -0.008 0.000 2.408 160 L HA 0.562 4.904 4.340 0.003 0.000 0.268 160 L C -2.447 174.339 176.870 -0.140 0.000 0.986 160 L CA -1.929 52.797 54.840 -0.189 0.000 0.820 160 L CB 2.951 44.996 42.059 -0.022 0.000 1.303 160 L HN 0.238 nan 8.230 nan 0.000 0.411 161 P HA 0.262 nan 4.420 nan 0.000 0.279 161 P C -0.430 176.836 177.300 -0.056 0.000 1.239 161 P CA -0.234 62.792 63.100 -0.123 0.000 0.789 161 P CB 1.331 32.943 31.700 -0.148 0.000 0.933 162 I N 2.229 122.807 120.570 0.014 0.000 2.634 162 I HA 0.088 4.260 4.170 0.003 0.000 0.284 162 I C 0.594 176.644 176.117 -0.111 0.000 1.124 162 I CA -0.249 61.021 61.300 -0.050 0.000 1.417 162 I CB 0.754 38.691 38.000 -0.105 0.000 1.396 162 I HN 0.058 nan 8.210 nan 0.000 0.571 163 V N 5.718 125.528 119.914 -0.175 0.000 2.547 163 V HA 0.189 4.311 4.120 0.003 0.000 0.299 163 V C -0.032 175.944 176.094 -0.196 0.000 1.040 163 V CA -0.867 61.273 62.300 -0.266 0.000 0.913 163 V CB 1.716 33.190 31.823 -0.583 0.000 0.992 163 V HN 0.684 nan 8.190 nan 0.000 0.449 164 E N 2.568 122.671 120.200 -0.162 0.000 2.413 164 E HA 0.066 4.418 4.350 0.003 0.000 0.263 164 E C 1.030 177.578 176.600 -0.087 0.000 1.015 164 E CA -0.091 56.246 56.400 -0.105 0.000 0.916 164 E CB 0.830 30.485 29.700 -0.076 0.000 0.947 164 E HN 0.520 nan 8.360 nan 0.000 0.440 165 R N 3.944 124.420 120.500 -0.041 0.000 2.096 165 R HA -0.156 4.186 4.340 0.003 0.000 0.240 165 R C -0.834 175.475 176.300 0.015 0.000 1.139 165 R CA 1.804 57.907 56.100 0.005 0.000 0.952 165 R CB -0.836 29.479 30.300 0.024 0.000 0.854 165 R HN 0.413 nan 8.270 nan 0.000 0.436 166 P HA -0.090 nan 4.420 nan 0.000 0.217 166 P C 1.271 178.587 177.300 0.026 0.000 1.150 166 P CA 0.949 64.060 63.100 0.018 0.000 0.832 166 P CB 0.045 31.750 31.700 0.009 0.000 0.787 167 V N -0.706 119.206 119.914 -0.003 0.000 2.427 167 V HA -0.251 3.871 4.120 0.003 0.000 0.248 167 V C 2.546 178.658 176.094 0.031 0.000 1.051 167 V CA 1.798 64.101 62.300 0.005 0.000 1.048 167 V CB -1.501 30.282 31.823 -0.065 0.000 0.666 167 V HN 0.201 nan 8.190 nan 0.000 0.456 168 c N 0.068 118.655 118.600 -0.022 0.000 2.436 168 c HA -0.160 4.412 4.570 0.003 0.000 0.277 168 c C 2.775 177.014 174.090 0.249 0.000 1.241 168 c CA 1.028 57.404 56.329 0.078 0.000 1.721 168 c CB -0.967 41.590 42.510 0.080 0.000 2.043 168 c HN 0.532 nan 8.230 nan 0.000 0.472 169 K N 1.176 121.676 120.400 0.166 0.000 2.103 169 K HA -0.136 4.186 4.320 0.003 0.000 0.207 169 K C 2.047 178.719 176.600 0.119 0.000 1.048 169 K CA 1.716 58.084 56.287 0.135 0.000 0.930 169 K CB -0.324 32.225 32.500 0.081 0.000 0.716 169 K HN 0.511 nan 8.250 nan 0.000 0.444 170 A N 1.222 124.111 122.820 0.114 0.000 2.167 170 A HA -0.060 4.262 4.320 0.003 0.000 0.214 170 A C 1.999 179.664 177.584 0.135 0.000 1.151 170 A CA 1.239 53.337 52.037 0.102 0.000 0.735 170 A CB -0.295 18.755 19.000 0.084 0.000 0.802 170 A HN 0.343 nan 8.150 nan 0.000 0.467 171 S N -1.833 113.992 115.700 0.208 0.000 2.562 171 S HA 0.133 4.605 4.470 0.003 0.000 0.221 171 S C 0.682 175.401 174.600 0.198 0.000 0.975 171 S CA 0.824 59.167 58.200 0.238 0.000 0.918 171 S CB -0.288 63.150 63.200 0.397 0.000 0.772 171 S HN 0.439 nan 8.310 nan 0.000 0.531 172 T N -0.344 114.309 114.554 0.165 0.000 2.883 172 T HA 0.542 4.894 4.350 0.003 0.000 0.301 172 T C -0.116 174.597 174.700 0.023 0.000 1.158 172 T CA -0.770 61.380 62.100 0.083 0.000 1.007 172 T CB 1.931 70.823 68.868 0.040 0.000 1.186 172 T HN 0.054 nan 8.240 nan 0.000 0.499 173 R N 1.219 121.713 120.500 -0.010 0.000 2.300 173 R HA 0.401 4.743 4.340 0.003 0.000 0.199 173 R C 0.442 176.709 176.300 -0.056 0.000 0.920 173 R CA -0.049 56.037 56.100 -0.023 0.000 1.046 173 R CB -0.093 30.195 30.300 -0.021 0.000 0.984 173 R HN 0.493 nan 8.270 nan 0.000 0.493 174 I N 0.759 121.272 120.570 -0.095 0.000 2.720 174 I HA 0.050 4.222 4.170 0.003 0.000 0.287 174 I C 0.459 176.496 176.117 -0.133 0.000 1.090 174 I CA -0.143 61.074 61.300 -0.137 0.000 1.384 174 I CB 0.804 38.676 38.000 -0.214 0.000 1.420 174 I HN -0.062 nan 8.210 nan 0.000 0.575 175 R N 6.337 126.763 120.500 -0.123 0.000 2.242 175 R HA 0.275 4.617 4.340 0.003 0.000 0.334 175 R C -1.055 175.181 176.300 -0.107 0.000 1.071 175 R CA -0.548 55.495 56.100 -0.094 0.000 0.922 175 R CB 0.113 30.364 30.300 -0.081 0.000 1.023 175 R HN 0.394 nan 8.270 nan 0.000 0.458 176 I N 5.841 126.366 120.570 -0.075 0.000 2.294 176 I HA 0.029 4.201 4.170 0.003 0.000 0.295 176 I C 1.176 177.298 176.117 0.008 0.000 1.098 176 I CA 0.042 61.320 61.300 -0.037 0.000 1.277 176 I CB 0.088 38.126 38.000 0.063 0.000 1.434 176 I HN 0.676 nan 8.210 nan 0.000 0.498 177 T N 1.262 115.815 114.554 -0.002 0.000 2.754 177 T HA 0.179 4.531 4.350 0.003 0.000 0.286 177 T C 0.944 175.673 174.700 0.048 0.000 0.997 177 T CA -0.543 61.562 62.100 0.007 0.000 0.982 177 T CB 1.384 70.240 68.868 -0.020 0.000 1.027 177 T HN 0.488 nan 8.240 nan 0.000 0.529 178 D N 0.435 120.854 120.400 0.031 0.000 2.312 178 D HA -0.054 4.588 4.640 0.003 0.000 0.211 178 D C 1.063 177.398 176.300 0.059 0.000 0.964 178 D CA 0.585 54.611 54.000 0.044 0.000 0.877 178 D CB -0.074 40.726 40.800 -0.001 0.000 0.924 178 D HN 0.468 nan 8.370 nan 0.000 0.515 179 N N 0.163 118.893 118.700 0.050 0.000 2.434 179 N HA 0.055 4.797 4.740 0.003 0.000 0.196 179 N C 0.253 175.883 175.510 0.199 0.000 1.183 179 N CA 0.333 53.432 53.050 0.081 0.000 0.849 179 N CB 0.461 38.948 38.487 0.001 0.000 0.992 179 N HN 0.307 nan 8.380 nan 0.000 0.460 180 M N -0.059 119.678 119.600 0.228 0.000 2.550 180 M HA 0.472 4.954 4.480 0.003 0.000 0.292 180 M C -1.161 175.350 176.300 0.352 0.000 1.221 180 M CA -1.060 54.383 55.300 0.238 0.000 0.873 180 M CB 2.621 35.322 32.600 0.169 0.000 1.727 180 M HN -0.052 nan 8.290 nan 0.000 0.459 181 F N -0.020 120.027 119.950 0.162 0.000 2.643 181 F HA 0.909 5.438 4.527 0.003 0.000 0.314 181 F C -1.073 174.746 175.800 0.031 0.000 1.096 181 F CA -1.378 56.652 58.000 0.049 0.000 0.953 181 F CB 0.914 39.854 39.000 -0.100 0.000 1.345 181 F HN 0.865 nan 8.300 nan 0.000 0.468 182 c N 1.731 120.369 118.600 0.063 0.000 2.848 182 c HA 1.043 5.615 4.570 0.003 0.000 0.317 182 c C -0.615 173.406 174.090 -0.114 0.000 1.260 182 c CA -0.038 56.152 56.329 -0.231 0.000 1.656 182 c CB 0.907 42.962 42.510 -0.758 0.000 2.174 182 c HN 1.661 nan 8.230 nan 0.000 0.479 183 A N 1.064 123.832 122.820 -0.086 0.000 2.572 183 A HA 0.797 5.119 4.320 0.003 0.000 0.295 183 A C -1.103 176.530 177.584 0.082 0.000 1.072 183 A CA -0.478 51.533 52.037 -0.043 0.000 0.691 183 A CB 0.659 19.625 19.000 -0.056 0.000 1.291 183 A HN 0.856 nan 8.150 nan 0.000 0.404 184 F N 0.839 120.930 119.950 0.236 0.000 2.406 184 F HA 0.341 4.872 4.527 0.006 0.000 0.327 184 F C 1.702 177.642 175.800 0.234 0.000 1.153 184 F CA -0.065 58.053 58.000 0.197 0.000 1.218 184 F CB 0.912 39.992 39.000 0.133 0.000 1.215 184 F HN 0.701 nan 8.300 nan 0.000 0.570 185 K N 1.292 121.940 120.400 0.412 0.000 2.097 185 K HA -0.108 4.214 4.320 0.003 0.000 0.206 185 K C -0.382 176.338 176.600 0.199 0.000 1.049 185 K CA 0.904 57.374 56.287 0.306 0.000 0.933 185 K CB -0.341 32.296 32.500 0.228 0.000 0.717 185 K HN 0.509 nan 8.250 nan 0.000 0.442 186 K N 0.656 120.910 120.400 -0.244 0.000 6.310 186 K HA -0.257 4.065 4.320 0.003 0.000 0.657 186 K C 0.300 176.711 176.600 -0.315 0.000 2.391 186 K CA 0.510 56.545 56.287 -0.419 0.000 1.744 186 K CB -0.155 31.771 32.500 -0.956 0.000 1.874 186 K HN 0.047 nan 8.250 nan 0.000 0.277 187 R N 1.559 121.993 120.500 -0.110 0.000 1.583 187 R HA 0.205 4.547 4.340 0.003 0.000 0.123 187 R C 0.636 177.078 176.300 0.236 0.000 1.213 187 R CA 1.058 57.193 56.100 0.058 0.000 1.768 187 R CB -0.759 29.578 30.300 0.063 0.000 0.787 187 R HN 1.083 nan 8.270 nan 0.000 0.619 188 G N 2.232 111.173 108.800 0.235 0.000 3.439 188 G HA2 -0.068 3.894 3.960 0.003 0.000 0.684 188 G HA3 -0.068 3.894 3.960 0.003 0.000 0.684 188 G C -1.088 173.979 174.900 0.278 0.000 1.005 188 G CA 0.051 45.359 45.100 0.347 0.000 0.837 188 G HN 0.418 nan 8.290 nan 0.000 0.470 189 D N -0.025 120.480 120.400 0.176 0.000 2.798 189 D HA 0.696 5.338 4.640 0.003 0.000 0.265 189 D C 0.107 176.470 176.300 0.105 0.000 1.223 189 D CA 0.597 54.686 54.000 0.149 0.000 0.743 189 D CB 1.289 42.165 40.800 0.126 0.000 1.276 189 D HN 1.307 nan 8.370 nan 0.000 0.421 190 A N 0.454 123.343 122.820 0.115 0.000 2.304 190 A HA 0.678 5.000 4.320 0.003 0.000 0.301 190 A C -0.043 177.576 177.584 0.058 0.000 1.132 190 A CA -0.252 51.836 52.037 0.085 0.000 0.819 190 A CB 0.583 19.646 19.000 0.106 0.000 1.094 190 A HN 0.583 nan 8.150 nan 0.000 0.492 191 c N -0.225 118.405 118.600 0.051 0.000 2.871 191 c HA 0.459 5.031 4.570 0.003 0.000 0.351 191 c C 1.986 176.109 174.090 0.055 0.000 1.338 191 c CA -0.218 56.140 56.329 0.047 0.000 1.686 191 c CB 1.347 43.884 42.510 0.044 0.000 2.135 191 c HN 1.166 nan 8.230 nan 0.000 0.476 192 E N 0.729 120.960 120.200 0.051 0.000 2.110 192 E HA -0.279 4.073 4.350 0.003 0.000 0.225 192 E C 1.792 178.443 176.600 0.085 0.000 1.063 192 E CA 2.277 58.713 56.400 0.061 0.000 0.906 192 E CB -0.468 29.260 29.700 0.046 0.000 0.795 192 E HN 0.933 nan 8.360 nan 0.000 0.479 193 G N -0.498 108.352 108.800 0.083 0.000 2.776 193 G HA2 -0.169 3.793 3.960 0.003 0.000 0.209 193 G HA3 -0.169 3.793 3.960 0.003 0.000 0.209 193 G C 0.774 175.752 174.900 0.130 0.000 1.145 193 G CA 0.649 45.811 45.100 0.104 0.000 0.791 193 G HN 0.280 nan 8.290 nan 0.000 0.530 194 D N 0.028 120.494 120.400 0.109 0.000 2.333 194 D HA 0.038 4.680 4.640 0.003 0.000 0.208 194 D C 1.356 177.724 176.300 0.113 0.000 0.984 194 D CA 0.117 54.177 54.000 0.101 0.000 0.873 194 D CB 0.194 41.036 40.800 0.069 0.000 0.935 194 D HN 0.155 nan 8.370 nan 0.000 0.521 195 S N -0.687 115.086 115.700 0.121 0.000 2.573 195 S HA 0.184 4.656 4.470 0.003 0.000 0.297 195 S C 1.516 176.174 174.600 0.096 0.000 1.280 195 S CA 1.171 59.460 58.200 0.149 0.000 1.061 195 S CB 0.368 63.731 63.200 0.272 0.000 0.812 195 S HN 0.512 nan 8.310 nan 0.000 0.500 196 G N 3.160 112.001 108.800 0.068 0.000 2.284 196 G HA2 -0.212 3.750 3.960 0.003 0.000 0.247 196 G HA3 -0.212 3.750 3.960 0.003 0.000 0.247 196 G C 0.647 175.618 174.900 0.119 0.000 1.012 196 G CA 0.328 45.450 45.100 0.036 0.000 0.618 196 G HN 1.295 nan 8.290 nan 0.000 0.521 197 G N 1.168 110.055 108.800 0.145 0.000 2.683 197 G HA2 0.523 4.485 3.960 0.003 0.000 0.260 197 G HA3 0.523 4.485 3.960 0.003 0.000 0.260 197 G C -1.995 173.040 174.900 0.225 0.000 1.238 197 G CA 0.078 45.284 45.100 0.176 0.000 0.934 197 G HN 0.481 nan 8.290 nan 0.000 0.534 198 P HA 0.346 nan 4.420 nan 0.000 0.293 198 P C -1.557 175.939 177.300 0.328 0.000 1.291 198 P CA -0.620 62.656 63.100 0.293 0.000 0.867 198 P CB 1.755 33.621 31.700 0.276 0.000 1.074 199 F N 4.790 124.869 119.950 0.214 0.000 2.375 199 F HA 0.433 4.962 4.527 0.003 0.000 0.361 199 F C -0.735 175.158 175.800 0.155 0.000 1.117 199 F CA -0.690 57.395 58.000 0.143 0.000 1.037 199 F CB 0.756 39.752 39.000 -0.007 0.000 1.192 199 F HN 0.178 nan 8.300 nan 0.000 0.452 200 V N 4.548 124.470 119.914 0.013 0.000 2.960 200 V HA 0.722 4.844 4.120 0.003 0.000 0.315 200 V C -0.808 175.363 176.094 0.128 0.000 1.087 200 V CA -0.990 61.405 62.300 0.158 0.000 0.982 200 V CB 2.134 34.091 31.823 0.223 0.000 1.039 200 V HN 0.811 nan 8.190 nan 0.000 0.437 201 M N 2.466 122.183 119.600 0.195 0.000 2.518 201 M HA 0.535 5.017 4.480 0.003 0.000 0.300 201 M C -0.844 175.352 176.300 -0.174 0.000 1.175 201 M CA -0.596 54.724 55.300 0.033 0.000 0.890 201 M CB 2.775 35.395 32.600 0.033 0.000 1.710 201 M HN 0.773 nan 8.290 nan 0.000 0.453 202 K N 1.502 121.541 120.400 -0.602 0.000 2.266 202 K HA 0.301 4.623 4.320 0.003 0.000 0.274 202 K C 0.316 176.671 176.600 -0.409 0.000 1.090 202 K CA -0.097 55.642 56.287 -0.912 0.000 0.925 202 K CB 1.187 32.781 32.500 -1.510 0.000 1.225 202 K HN 0.767 nan 8.250 nan 0.000 0.458 203 S N 3.881 119.470 115.700 -0.185 0.000 2.138 203 S HA -0.207 4.264 4.470 0.003 0.000 0.186 203 S C 0.798 175.322 174.600 -0.127 0.000 1.409 203 S CA 1.455 59.585 58.200 -0.116 0.000 2.447 203 S CB -0.332 62.865 63.200 -0.004 0.000 0.289 203 S HN 1.032 nan 8.310 nan 0.000 0.349 204 N N 0.667 119.368 118.700 0.002 0.000 2.300 204 N HA -0.395 4.347 4.740 0.003 0.000 0.235 204 N C 0.231 175.749 175.510 0.014 0.000 1.305 204 N CA 1.196 54.260 53.050 0.024 0.000 0.781 204 N CB -1.641 36.886 38.487 0.067 0.000 1.217 204 N HN 0.701 nan 8.380 nan 0.000 0.603 205 N N -0.995 117.689 118.700 -0.027 0.000 2.732 205 N HA -0.211 4.531 4.740 0.003 0.000 0.250 205 N C -0.746 174.729 175.510 -0.059 0.000 1.097 205 N CA 1.530 54.546 53.050 -0.057 0.000 0.812 205 N CB -0.465 38.014 38.487 -0.012 0.000 1.148 205 N HN 0.561 nan 8.380 nan 0.000 0.572 206 R N -0.962 119.523 120.500 -0.025 0.000 2.532 206 R HA 0.368 4.710 4.340 0.003 0.000 0.272 206 R C -0.529 175.697 176.300 -0.123 0.000 1.032 206 R CA -0.413 55.671 56.100 -0.027 0.000 1.089 206 R CB 0.538 30.794 30.300 -0.073 0.000 1.098 206 R HN 0.117 nan 8.270 nan 0.000 0.526 207 W N 1.404 122.614 121.300 -0.149 0.000 2.390 207 W HA 0.316 4.977 4.660 0.003 0.000 0.312 207 W C -0.583 175.682 176.519 -0.423 0.000 1.123 207 W CA -0.035 57.191 57.345 -0.198 0.000 1.202 207 W CB 0.645 29.923 29.460 -0.304 0.000 1.251 207 W HN 0.402 nan 8.180 nan 0.000 0.511 208 Y N 1.168 121.449 120.300 -0.032 0.000 2.446 208 Y HA 0.227 4.779 4.550 0.003 0.000 0.345 208 Y C 0.150 176.034 175.900 -0.026 0.000 0.984 208 Y CA -1.328 56.735 58.100 -0.061 0.000 1.058 208 Y CB 1.955 40.394 38.460 -0.035 0.000 1.220 208 Y HN 0.300 nan 8.280 nan 0.000 0.455 209 Q N 3.509 123.370 119.800 0.101 0.000 2.406 209 Q HA 0.186 4.528 4.340 0.003 0.000 0.242 209 Q C 0.038 176.186 176.000 0.246 0.000 1.036 209 Q CA -0.466 55.423 55.803 0.142 0.000 0.904 209 Q CB 0.616 29.400 28.738 0.077 0.000 1.244 209 Q HN 0.767 nan 8.270 nan 0.000 0.478 210 M N 1.924 121.712 119.600 0.314 0.000 2.334 210 M HA 0.234 4.716 4.480 0.003 0.000 0.266 210 M C 0.831 177.337 176.300 0.343 0.000 1.082 210 M CA 0.722 56.169 55.300 0.246 0.000 1.141 210 M CB -0.351 32.330 32.600 0.135 0.000 1.380 210 M HN 0.579 nan 8.290 nan 0.000 0.440 211 G N -0.090 108.990 108.800 0.467 0.000 2.766 211 G HA2 0.730 4.692 3.960 0.003 0.000 0.288 211 G HA3 0.730 4.692 3.960 0.003 0.000 0.288 211 G C -1.441 173.690 174.900 0.385 0.000 1.408 211 G CA -0.654 44.695 45.100 0.414 0.000 0.852 211 G HN 0.136 nan 8.290 nan 0.000 0.487 212 I N 0.417 121.176 120.570 0.315 0.000 2.498 212 I HA 0.269 4.441 4.170 0.003 0.000 0.290 212 I C -0.095 176.151 176.117 0.214 0.000 1.032 212 I CA -1.072 60.387 61.300 0.265 0.000 1.073 212 I CB 2.408 40.514 38.000 0.177 0.000 1.251 212 I HN 0.114 nan 8.210 nan 0.000 0.426 213 V N 4.969 124.999 119.914 0.192 0.000 2.434 213 V HA -0.053 4.069 4.120 0.003 0.000 0.281 213 V C 1.037 177.113 176.094 -0.030 0.000 1.005 213 V CA 0.716 62.979 62.300 -0.062 0.000 1.089 213 V CB 0.699 32.556 31.823 0.057 0.000 0.978 213 V HN 0.974 nan 8.190 nan 0.000 0.474 214 S N 3.811 119.418 115.700 -0.154 0.000 2.510 214 S HA 0.419 4.891 4.470 0.003 0.000 0.230 214 S C 0.775 175.364 174.600 -0.019 0.000 1.066 214 S CA 0.557 58.790 58.200 0.054 0.000 0.941 214 S CB 0.346 63.556 63.200 0.016 0.000 0.829 214 S HN 1.007 nan 8.310 nan 0.000 0.530 215 A N 1.107 123.861 122.820 -0.110 0.000 2.768 215 A HA 0.666 4.988 4.320 0.003 0.000 0.299 215 A C 0.147 177.703 177.584 -0.046 0.000 1.171 215 A CA -0.229 51.771 52.037 -0.063 0.000 0.759 215 A CB 0.339 19.335 19.000 -0.007 0.000 1.267 215 A HN 0.508 nan 8.150 nan 0.000 0.421 216 G N 0.808 109.566 108.800 -0.070 0.000 2.569 216 G HA2 0.602 4.564 3.960 0.003 0.000 0.249 216 G HA3 0.602 4.564 3.960 0.003 0.000 0.249 216 G C 0.454 175.369 174.900 0.024 0.000 1.216 216 G CA 0.394 45.470 45.100 -0.040 0.000 0.845 216 G HN 1.408 nan 8.290 nan 0.000 0.568 224 K N 0.749 120.915 120.400 -0.388 0.000 2.138 224 K HA 0.729 5.051 4.320 0.003 0.000 0.263 224 K C -1.553 174.757 176.600 -0.483 0.000 0.965 224 K CA -0.501 55.619 56.287 -0.279 0.000 0.868 224 K CB 1.694 34.146 32.500 -0.080 0.000 1.083 224 K HN 0.268 nan 8.250 nan 0.000 0.443 225 Y N -1.155 119.128 120.300 -0.028 0.000 2.545 225 Y HA 0.427 4.979 4.550 0.005 0.000 0.348 225 Y C 0.910 176.648 175.900 -0.270 0.000 1.002 225 Y CA -1.063 56.941 58.100 -0.159 0.000 1.039 225 Y CB 1.864 40.149 38.460 -0.293 0.000 1.271 225 Y HN 0.688 nan 8.280 nan 0.000 0.467 226 G N 1.305 110.097 108.800 -0.015 0.000 2.467 226 G HA2 0.442 4.404 3.960 0.003 0.000 0.257 226 G HA3 0.442 4.404 3.960 0.003 0.000 0.257 226 G C -1.302 173.376 174.900 -0.369 0.000 1.227 226 G CA -0.166 44.876 45.100 -0.098 0.000 0.835 226 G HN 0.341 nan 8.290 nan 0.000 0.556 227 F N -0.007 119.792 119.950 -0.252 0.000 2.425 227 F HA 0.590 5.119 4.527 0.003 0.000 0.331 227 F C -0.351 175.042 175.800 -0.677 0.000 1.085 227 F CA -0.347 57.494 58.000 -0.265 0.000 1.028 227 F CB 1.969 40.880 39.000 -0.147 0.000 1.177 227 F HN 0.312 nan 8.300 nan 0.000 0.487 228 Y N -0.427 119.644 120.300 -0.381 0.000 2.477 228 Y HA 0.380 4.931 4.550 0.003 0.000 0.347 228 Y C 0.047 175.719 175.900 -0.380 0.000 0.981 228 Y CA -1.379 56.400 58.100 -0.534 0.000 1.033 228 Y CB 1.773 39.501 38.460 -1.220 0.000 1.245 228 Y HN 0.401 nan 8.280 nan 0.000 0.455 229 T N 2.763 117.312 114.554 -0.009 0.000 2.834 229 T HA -0.030 4.322 4.350 0.003 0.000 0.298 229 T C -0.183 174.645 174.700 0.213 0.000 0.966 229 T CA -0.085 62.072 62.100 0.095 0.000 1.141 229 T CB -0.211 68.720 68.868 0.105 0.000 0.905 229 T HN 0.449 nan 8.240 nan 0.000 0.535 230 H N 4.617 123.819 119.070 0.220 0.000 3.160 230 H HA 0.110 4.668 4.556 0.003 0.000 0.257 230 H C 1.014 176.505 175.328 0.272 0.000 1.140 230 H CA -0.381 55.885 56.048 0.365 0.000 1.492 230 H CB 0.006 29.945 29.762 0.296 0.000 1.529 230 H HN 0.385 nan 8.280 nan 0.000 0.490 231 V N 6.284 126.450 119.914 0.420 0.000 2.295 231 V HA -0.283 3.839 4.120 0.003 0.000 0.246 231 V C 2.225 178.553 176.094 0.390 0.000 1.049 231 V CA 1.870 64.383 62.300 0.355 0.000 1.024 231 V CB -0.898 31.104 31.823 0.299 0.000 0.648 231 V HN 0.637 nan 8.190 nan 0.000 0.447 232 F N 1.324 121.490 119.950 0.360 0.000 2.126 232 F HA -0.188 4.341 4.527 0.003 0.000 0.299 232 F C 2.559 178.474 175.800 0.193 0.000 1.096 232 F CA 1.673 59.835 58.000 0.270 0.000 1.255 232 F CB -0.285 38.877 39.000 0.270 0.000 0.997 232 F HN -0.030 nan 8.300 nan 0.000 0.479 233 R N 0.107 120.696 120.500 0.149 0.000 2.241 233 R HA -0.069 4.272 4.340 0.003 0.000 0.224 233 R C 1.667 177.915 176.300 -0.088 0.000 1.101 233 R CA 0.971 56.964 56.100 -0.177 0.000 0.995 233 R CB -0.618 29.498 30.300 -0.306 0.000 0.870 233 R HN 0.381 nan 8.270 nan 0.000 0.463 234 L N -0.206 121.042 121.223 0.041 0.000 2.808 234 L HA 0.149 4.491 4.340 0.003 0.000 0.246 234 L C 1.974 178.936 176.870 0.153 0.000 1.153 234 L CA 0.041 54.959 54.840 0.130 0.000 0.956 234 L CB 0.191 42.366 42.059 0.193 0.000 1.270 234 L HN -0.084 nan 8.230 nan 0.000 0.528 235 K N 0.496 120.885 120.400 -0.019 0.000 2.281 235 K HA -0.205 4.117 4.320 0.003 0.000 0.203 235 K C 2.131 178.681 176.600 -0.084 0.000 1.046 235 K CA 1.306 57.560 56.287 -0.055 0.000 0.938 235 K CB 0.124 32.521 32.500 -0.172 0.000 0.737 235 K HN 0.221 nan 8.250 nan 0.000 0.458 236 R N -0.906 119.543 120.500 -0.085 0.000 2.112 236 R HA -0.090 4.252 4.340 0.003 0.000 0.216 236 R C 1.903 178.180 176.300 -0.038 0.000 1.080 236 R CA 1.046 57.098 56.100 -0.081 0.000 0.996 236 R CB -0.261 29.991 30.300 -0.081 0.000 0.902 236 R HN 0.392 nan 8.270 nan 0.000 0.449 237 W N 0.918 122.159 121.300 -0.099 0.000 2.436 237 W HA -0.035 4.627 4.660 0.003 0.000 0.284 237 W C 1.193 177.622 176.519 -0.150 0.000 1.225 237 W CA 0.923 58.207 57.345 -0.102 0.000 1.271 237 W CB -0.037 29.417 29.460 -0.009 0.000 1.114 237 W HN -0.007 nan 8.180 nan 0.000 0.559 238 I N 0.704 121.149 120.570 -0.208 0.000 2.110 238 I HA -0.366 3.806 4.170 0.003 0.000 0.236 238 I C 2.679 178.447 176.117 -0.582 0.000 1.068 238 I CA 1.836 62.848 61.300 -0.480 0.000 1.333 238 I CB -0.899 37.023 38.000 -0.131 0.000 1.054 238 I HN 0.002 nan 8.210 nan 0.000 0.402 239 Q N 0.492 120.072 119.800 -0.367 0.000 2.096 239 Q HA -0.297 4.045 4.340 0.003 0.000 0.208 239 Q C 2.291 178.035 176.000 -0.427 0.000 0.993 239 Q CA 1.662 57.260 55.803 -0.342 0.000 0.862 239 Q CB -0.233 28.375 28.738 -0.216 0.000 0.915 239 Q HN 0.262 nan 8.270 nan 0.000 0.416 240 K N 0.505 120.641 120.400 -0.440 0.000 2.001 240 K HA -0.166 4.156 4.320 0.003 0.000 0.214 240 K C 2.038 178.237 176.600 -0.668 0.000 1.050 240 K CA 1.428 57.432 56.287 -0.472 0.000 0.934 240 K CB -0.673 31.577 32.500 -0.417 0.000 0.718 240 K HN 0.110 nan 8.250 nan 0.000 0.443 241 V N 1.707 121.078 119.914 -0.904 0.000 2.282 241 V HA -0.281 3.841 4.120 0.003 0.000 0.249 241 V C 2.534 178.055 176.094 -0.955 0.000 1.057 241 V CA 1.968 63.647 62.300 -1.036 0.000 1.032 241 V CB -0.356 30.705 31.823 -1.271 0.000 0.645 241 V HN 0.247 nan 8.190 nan 0.000 0.447 242 I N 1.304 121.308 120.570 -0.943 0.000 2.094 242 I HA -0.224 3.948 4.170 0.003 0.000 0.234 242 I C 2.405 178.264 176.117 -0.429 0.000 1.063 242 I CA 2.040 62.811 61.300 -0.881 0.000 1.328 242 I CB -0.761 36.648 38.000 -0.985 0.000 1.058 242 I HN 0.499 nan 8.210 nan 0.000 0.400 243 D N 0.327 120.505 120.400 -0.370 0.000 2.354 243 D HA -0.293 4.349 4.640 0.003 0.000 0.216 243 D C 1.863 178.019 176.300 -0.241 0.000 0.970 243 D CA 1.082 54.948 54.000 -0.224 0.000 0.905 243 D CB -0.475 40.214 40.800 -0.185 0.000 0.903 243 D HN 0.514 nan 8.370 nan 0.000 0.508 244 Q N -1.449 118.095 119.800 -0.426 0.000 2.302 244 Q HA 0.037 4.379 4.340 0.003 0.000 0.202 244 Q C 0.380 176.129 176.000 -0.417 0.000 0.936 244 Q CA 0.646 56.120 55.803 -0.547 0.000 0.886 244 Q CB 0.110 28.272 28.738 -0.960 0.000 0.986 244 Q HN 0.305 nan 8.270 nan 0.000 0.487 245 F N -1.016 118.893 119.950 -0.068 0.000 2.798 245 F HA 0.404 4.933 4.527 0.003 0.000 0.328 245 F C 1.051 176.994 175.800 0.239 0.000 1.098 245 F CA -0.302 57.742 58.000 0.074 0.000 1.172 245 F CB -0.202 38.845 39.000 0.078 0.000 1.072 245 F HN -0.013 nan 8.300 nan 0.000 0.555 246 G N 0.000 109.043 108.800 0.405 0.000 5.446 246 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 246 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 246 G CA 0.000 45.398 45.100 0.496 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925