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 3hb8_1_D DATA FIRST_RESID 26 DATA SEQUENCE PPHGELQYLG QIQHILRCGV RKDDRTGTGT LSVFGMQARY SLRDEFPLLT DATA SEQUENCE TKRVFWKGVL EELLWFIKGS TNAKELSSKG VKIWDANGSR DFLDSLGFST DATA SEQUENCE REEGDLGPVY GFQWRHFGAE YRDMESDYSG QGVDQLQKVI DTIKTNPDDR DATA SEQUENCE RIIMCAWNPR DLPLMALPPC HALCQFYVVN SELSCQLYQR SGDMGLGVPF DATA SEQUENCE NIASYALLTY MIAHITGLKP GDFIHTLGDA HIYLNHIEPL KIQLQREPRP DATA SEQUENCE FPKLRILRKV EKIDDFKAED FQIEGYNPHP T 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 26 P HA 0.000 nan 4.420 nan 0.000 0.216 26 P C 0.000 177.328 177.300 0.047 0.000 1.155 26 P CA 0.000 63.122 63.100 0.037 0.000 0.800 26 P CB 0.000 31.720 31.700 0.033 0.000 0.726 27 P HA 0.091 nan 4.420 nan 0.000 0.269 27 P C -0.128 177.247 177.300 0.124 0.000 1.209 27 P CA -0.019 63.132 63.100 0.085 0.000 0.776 27 P CB 0.789 32.535 31.700 0.077 0.000 0.876 28 H N 1.131 120.221 119.070 0.035 0.000 3.157 28 H HA -0.016 4.541 4.556 0.001 0.000 0.299 28 H C 1.766 177.143 175.328 0.081 0.000 0.961 28 H CA 1.119 57.173 56.048 0.010 0.000 1.428 28 H CB 0.655 30.372 29.762 -0.076 0.000 1.459 28 H HN 0.699 nan 8.280 nan 0.000 0.566 29 G N 3.985 113.016 108.800 0.385 0.000 2.503 29 G HA2 -0.320 3.640 3.960 0.001 0.000 0.221 29 G HA3 -0.320 3.640 3.960 0.001 0.000 0.221 29 G C 1.339 176.663 174.900 0.705 0.000 1.131 29 G CA 0.867 46.317 45.100 0.582 0.000 0.756 29 G HN 0.772 nan 8.290 nan 0.000 0.572 30 E N -0.152 120.416 120.200 0.614 0.000 2.409 30 E HA 0.050 4.400 4.350 0.001 0.000 0.198 30 E C 2.309 179.075 176.600 0.277 0.000 1.024 30 E CA -0.060 56.566 56.400 0.375 0.000 0.861 30 E CB -0.203 29.395 29.700 -0.171 0.000 0.788 30 E HN 0.472 nan 8.360 nan 0.000 0.521 31 L N 0.610 121.953 121.223 0.200 0.000 2.261 31 L HA -0.231 4.110 4.340 0.001 0.000 0.216 31 L C 2.398 179.370 176.870 0.171 0.000 1.114 31 L CA 1.199 56.122 54.840 0.139 0.000 0.777 31 L CB -0.169 41.957 42.059 0.111 0.000 0.910 31 L HN 0.280 nan 8.230 nan 0.000 0.440 32 Q N -1.598 118.342 119.800 0.234 0.000 2.123 32 Q HA -0.232 4.108 4.340 0.001 0.000 0.199 32 Q C 1.971 178.112 176.000 0.236 0.000 0.966 32 Q CA 1.579 57.482 55.803 0.167 0.000 0.845 32 Q CB -0.180 28.594 28.738 0.060 0.000 0.907 32 Q HN 0.522 nan 8.270 nan 0.000 0.439 33 Y N 1.215 121.680 120.300 0.275 0.000 2.114 33 Y HA -0.268 4.283 4.550 0.001 0.000 0.284 33 Y C 1.792 177.782 175.900 0.150 0.000 1.143 33 Y CA 1.234 59.490 58.100 0.259 0.000 1.135 33 Y CB -0.146 38.487 38.460 0.288 0.000 0.980 33 Y HN -0.002 nan 8.280 nan 0.000 0.499 34 L N 0.662 122.006 121.223 0.201 0.000 2.079 34 L HA -0.148 4.192 4.340 0.001 0.000 0.210 34 L C 2.749 179.613 176.870 -0.011 0.000 1.081 34 L CA 2.025 56.896 54.840 0.052 0.000 0.752 34 L CB -1.543 40.577 42.059 0.101 0.000 0.896 34 L HN 0.445 nan 8.230 nan 0.000 0.433 35 G N -1.661 107.156 108.800 0.028 0.000 2.432 35 G HA2 -0.229 3.732 3.960 0.001 0.000 0.219 35 G HA3 -0.229 3.732 3.960 0.001 0.000 0.219 35 G C 1.512 176.416 174.900 0.007 0.000 1.135 35 G CA 0.361 45.472 45.100 0.017 0.000 0.767 35 G HN 0.456 nan 8.290 nan 0.000 0.550 36 Q N -0.299 119.486 119.800 -0.025 0.000 2.079 36 Q HA 0.038 4.378 4.340 0.001 0.000 0.200 36 Q C 2.575 178.553 176.000 -0.038 0.000 0.974 36 Q CA 0.800 56.592 55.803 -0.019 0.000 0.840 36 Q CB -0.135 28.576 28.738 -0.046 0.000 0.898 36 Q HN 0.519 nan 8.270 nan 0.000 0.430 37 I N 0.770 121.257 120.570 -0.139 0.000 2.286 37 I HA -0.283 3.888 4.170 0.001 0.000 0.248 37 I C 2.574 178.667 176.117 -0.039 0.000 1.115 37 I CA 0.954 62.183 61.300 -0.120 0.000 1.392 37 I CB -0.225 37.672 38.000 -0.172 0.000 1.065 37 I HN 0.210 nan 8.210 nan 0.000 0.418 38 Q N -0.052 119.741 119.800 -0.011 0.000 2.030 38 Q HA -0.289 4.052 4.340 0.001 0.000 0.204 38 Q C 2.271 178.301 176.000 0.050 0.000 0.986 38 Q CA 1.969 57.784 55.803 0.019 0.000 0.843 38 Q CB -0.572 28.183 28.738 0.029 0.000 0.904 38 Q HN 0.562 nan 8.270 nan 0.000 0.420 39 H N 0.715 119.767 119.070 -0.031 0.000 2.352 39 H HA -0.063 4.494 4.556 0.001 0.000 0.299 39 H C 1.997 177.315 175.328 -0.017 0.000 1.097 39 H CA 1.765 57.800 56.048 -0.023 0.000 1.311 39 H CB -0.323 29.422 29.762 -0.029 0.000 1.377 39 H HN 0.156 nan 8.280 nan 0.000 0.504 40 I N -0.193 120.321 120.570 -0.093 0.000 2.179 40 I HA -0.277 3.894 4.170 0.001 0.000 0.242 40 I C 2.279 178.336 176.117 -0.100 0.000 1.088 40 I CA 1.216 62.438 61.300 -0.130 0.000 1.357 40 I CB -0.318 37.648 38.000 -0.057 0.000 1.051 40 I HN 0.244 nan 8.210 nan 0.000 0.409 41 L N 0.117 121.309 121.223 -0.052 0.000 2.265 41 L HA -0.200 4.141 4.340 0.001 0.000 0.215 41 L C 2.571 179.420 176.870 -0.036 0.000 1.117 41 L CA 1.022 55.845 54.840 -0.029 0.000 0.782 41 L CB -0.386 41.668 42.059 -0.008 0.000 0.914 41 L HN 0.235 nan 8.230 nan 0.000 0.441 42 R N -1.323 119.144 120.500 -0.056 0.000 2.121 42 R HA 0.072 4.412 4.340 0.001 0.000 0.206 42 R C 1.818 178.070 176.300 -0.080 0.000 1.094 42 R CA 1.043 57.117 56.100 -0.043 0.000 1.055 42 R CB -0.276 30.023 30.300 -0.003 0.000 0.964 42 R HN 0.176 nan 8.270 nan 0.000 0.473 43 C N 0.514 119.700 119.300 -0.189 0.000 3.038 43 C HA 0.525 4.986 4.460 0.001 0.000 0.279 43 C C 0.989 175.852 174.990 -0.212 0.000 1.276 43 C CA -0.397 58.490 59.018 -0.218 0.000 1.697 43 C CB -0.149 27.404 27.740 -0.311 0.000 2.032 43 C HN 0.551 nan 8.230 nan 0.000 0.636 44 G N 1.142 109.826 108.800 -0.193 0.000 2.503 44 G HA2 0.478 4.439 3.960 0.001 0.000 0.257 44 G HA3 0.478 4.439 3.960 0.001 0.000 0.257 44 G C -0.148 174.720 174.900 -0.052 0.000 1.214 44 G CA 0.258 45.292 45.100 -0.111 0.000 0.839 44 G HN 0.421 nan 8.290 nan 0.000 0.559 45 V N -0.047 119.852 119.914 -0.025 0.000 2.994 45 V HA 0.684 4.805 4.120 0.001 0.000 0.318 45 V C 0.509 176.603 176.094 -0.001 0.000 1.085 45 V CA -1.589 60.703 62.300 -0.013 0.000 0.998 45 V CB 1.580 33.397 31.823 -0.010 0.000 1.063 45 V HN 0.844 nan 8.190 nan 0.000 0.447 46 R N 1.912 122.412 120.500 0.000 0.000 2.489 46 R HA 0.371 4.712 4.340 0.001 0.000 0.287 46 R C -0.462 175.838 176.300 -0.000 0.000 1.053 46 R CA -0.090 56.013 56.100 0.006 0.000 1.036 46 R CB 0.389 30.693 30.300 0.007 0.000 0.966 46 R HN 0.913 nan 8.270 nan 0.000 0.432 47 K N 3.857 124.257 120.400 -0.000 0.000 2.601 47 K HA 0.157 4.477 4.320 0.001 0.000 0.249 47 K C -1.418 175.171 176.600 -0.019 0.000 0.966 47 K CA -0.775 55.501 56.287 -0.018 0.000 0.827 47 K CB 1.296 33.778 32.500 -0.031 0.000 1.178 47 K HN 0.625 nan 8.250 nan 0.000 0.437 48 D N 2.429 122.821 120.400 -0.013 0.000 2.362 48 D HA 0.017 4.657 4.640 0.001 0.000 0.242 48 D C 0.172 176.461 176.300 -0.018 0.000 1.132 48 D CA 0.322 54.322 54.000 -0.000 0.000 0.907 48 D CB 1.124 41.925 40.800 0.003 0.000 1.195 48 D HN 0.568 nan 8.370 nan 0.000 0.429 49 D N -0.734 119.671 120.400 0.008 0.000 2.539 49 D HA 0.151 4.792 4.640 0.001 0.000 0.276 49 D C 0.897 177.206 176.300 0.016 0.000 1.206 49 D CA -0.522 53.475 54.000 -0.006 0.000 1.081 49 D CB 0.576 41.397 40.800 0.035 0.000 1.142 49 D HN 0.146 nan 8.370 nan 0.000 0.595 50 R N -1.334 119.181 120.500 0.026 0.000 2.159 50 R HA -0.043 4.298 4.340 0.001 0.000 0.237 50 R C 1.519 177.839 176.300 0.033 0.000 1.131 50 R CA 1.497 57.617 56.100 0.033 0.000 0.982 50 R CB -0.611 29.719 30.300 0.049 0.000 0.868 50 R HN 0.485 nan 8.270 nan 0.000 0.453 51 T N -0.907 113.672 114.554 0.041 0.000 3.100 51 T HA 0.145 4.495 4.350 0.001 0.000 0.253 51 T C 1.188 175.899 174.700 0.018 0.000 1.118 51 T CA 0.759 62.876 62.100 0.029 0.000 1.058 51 T CB 0.719 69.605 68.868 0.031 0.000 0.953 51 T HN 0.578 nan 8.240 nan 0.000 0.515 52 G N 1.202 110.015 108.800 0.023 0.000 2.141 52 G HA2 -0.305 3.656 3.960 0.001 0.000 0.242 52 G HA3 -0.305 3.656 3.960 0.001 0.000 0.242 52 G C 0.910 175.821 174.900 0.018 0.000 0.982 52 G CA 0.556 45.665 45.100 0.014 0.000 0.662 52 G HN 0.439 nan 8.290 nan 0.000 0.527 53 T N 0.101 114.676 114.554 0.035 0.000 2.545 53 T HA 0.348 4.699 4.350 0.001 0.000 0.261 53 T C 1.655 176.387 174.700 0.053 0.000 1.097 53 T CA 2.465 64.584 62.100 0.032 0.000 1.189 53 T CB -0.461 68.439 68.868 0.053 0.000 0.863 53 T HN 2.279 nan 8.240 nan 0.000 0.405 54 G N 0.209 109.073 108.800 0.108 0.000 3.055 54 G HA2 0.320 4.280 3.960 0.001 0.000 0.685 54 G HA3 0.320 4.280 3.960 0.001 0.000 0.685 54 G C -0.387 174.597 174.900 0.141 0.000 1.212 54 G CA -0.218 44.932 45.100 0.084 0.000 0.822 54 G HN 0.780 nan 8.290 nan 0.000 0.610 55 T N 0.118 114.727 114.554 0.092 0.000 2.718 55 T HA 0.645 4.996 4.350 0.001 0.000 0.306 55 T C -1.350 173.386 174.700 0.060 0.000 1.485 55 T CA -0.668 61.494 62.100 0.103 0.000 0.997 55 T CB 1.503 70.436 68.868 0.109 0.000 1.504 55 T HN 1.392 nan 8.240 nan 0.000 0.497 56 L N 2.791 124.052 121.223 0.064 0.000 2.290 56 L HA 0.695 5.036 4.340 0.001 0.000 0.284 56 L C 0.244 177.148 176.870 0.056 0.000 1.078 56 L CA 0.520 55.383 54.840 0.040 0.000 0.815 56 L CB 1.020 43.094 42.059 0.025 0.000 1.162 56 L HN 0.766 nan 8.230 nan 0.000 0.435 57 S N 3.111 118.836 115.700 0.042 0.000 2.526 57 S HA 0.870 5.341 4.470 0.001 0.000 0.293 57 S C -1.162 173.468 174.600 0.050 0.000 1.092 57 S CA -0.541 57.701 58.200 0.071 0.000 0.980 57 S CB 1.375 64.613 63.200 0.064 0.000 1.048 57 S HN 0.265 nan 8.310 nan 0.000 0.483 58 V N 4.458 124.418 119.914 0.076 0.000 2.709 58 V HA 0.555 4.675 4.120 0.001 0.000 0.308 58 V C -1.119 175.075 176.094 0.166 0.000 1.062 58 V CA -0.766 61.581 62.300 0.078 0.000 0.901 58 V CB 1.722 33.556 31.823 0.019 0.000 1.003 58 V HN 0.877 nan 8.190 nan 0.000 0.425 59 F N 3.474 123.431 119.950 0.011 0.000 2.375 59 F HA 0.745 5.273 4.527 0.001 0.000 0.361 59 F C 0.489 176.293 175.800 0.007 0.000 1.117 59 F CA 0.435 58.440 58.000 0.009 0.000 1.037 59 F CB 1.262 40.267 39.000 0.008 0.000 1.192 59 F HN 0.815 nan 8.300 nan 0.000 0.452 60 G N 6.959 115.448 108.800 -0.519 0.000 2.798 60 G HA2 -0.049 3.911 3.960 0.001 0.000 0.658 60 G HA3 -0.049 3.911 3.960 0.001 0.000 0.658 60 G C -1.281 173.485 174.900 -0.223 0.000 1.148 60 G CA -0.608 44.223 45.100 -0.449 0.000 1.200 60 G HN 0.695 nan 8.290 nan 0.000 0.519 61 M N 0.741 120.193 119.600 -0.247 0.000 2.631 61 M HA 0.755 5.235 4.480 0.001 0.000 0.288 61 M C -0.356 175.808 176.300 -0.226 0.000 1.260 61 M CA -0.840 54.355 55.300 -0.176 0.000 0.842 61 M CB 2.899 35.431 32.600 -0.114 0.000 1.743 61 M HN 0.558 nan 8.290 nan 0.000 0.461 62 Q N 0.800 120.489 119.800 -0.184 0.000 2.438 62 Q HA 0.789 5.130 4.340 0.001 0.000 0.272 62 Q C -2.374 173.524 176.000 -0.171 0.000 0.994 62 Q CA -0.554 55.126 55.803 -0.205 0.000 0.887 62 Q CB 2.800 31.418 28.738 -0.200 0.000 1.432 62 Q HN 0.882 nan 8.270 nan 0.000 0.392 63 A N 2.867 125.573 122.820 -0.189 0.000 2.515 63 A HA 0.847 5.167 4.320 0.001 0.000 0.296 63 A C -1.687 175.662 177.584 -0.393 0.000 1.094 63 A CA -0.697 51.172 52.037 -0.280 0.000 0.718 63 A CB 2.139 20.969 19.000 -0.283 0.000 1.307 63 A HN 0.690 nan 8.150 nan 0.000 0.408 64 R N 0.641 120.861 120.500 -0.467 0.000 2.534 64 R HA 0.620 4.961 4.340 0.001 0.000 0.301 64 R C -2.144 173.927 176.300 -0.381 0.000 0.961 64 R CA -0.357 55.544 56.100 -0.333 0.000 0.871 64 R CB 1.078 31.274 30.300 -0.174 0.000 1.170 64 R HN 0.686 nan 8.270 nan 0.000 0.446 65 Y N 1.545 121.908 120.300 0.106 0.000 2.332 65 Y HA 0.250 4.801 4.550 0.001 0.000 0.326 65 Y C 0.366 176.315 175.900 0.082 0.000 0.978 65 Y CA -0.465 57.712 58.100 0.129 0.000 1.205 65 Y CB 2.181 40.739 38.460 0.164 0.000 1.131 65 Y HN 0.513 nan 8.280 nan 0.000 0.462 66 S N 3.018 118.841 115.700 0.206 0.000 2.579 66 S HA 0.347 4.817 4.470 0.001 0.000 0.275 66 S C 0.391 175.035 174.600 0.073 0.000 1.345 66 S CA -0.116 58.156 58.200 0.121 0.000 1.031 66 S CB 0.318 63.582 63.200 0.107 0.000 0.892 66 S HN 0.724 nan 8.310 nan 0.000 0.529 67 L N 2.827 124.078 121.223 0.045 0.000 3.229 67 L HA 0.381 4.722 4.340 0.001 0.000 0.286 67 L C -0.084 176.818 176.870 0.053 0.000 1.239 67 L CA -0.407 54.449 54.840 0.027 0.000 1.035 67 L CB 0.167 42.168 42.059 -0.098 0.000 1.408 67 L HN 0.330 nan 8.230 nan 0.000 0.593 68 R N 1.364 121.898 120.500 0.057 0.000 2.351 68 R HA 0.202 4.543 4.340 0.001 0.000 0.321 68 R C -0.481 175.871 176.300 0.086 0.000 1.182 68 R CA -0.241 55.895 56.100 0.060 0.000 1.011 68 R CB -0.966 29.363 30.300 0.049 0.000 1.048 68 R HN 0.089 nan 8.270 nan 0.000 0.490 69 D N 1.644 122.113 120.400 0.116 0.000 2.697 69 D HA -0.229 4.411 4.640 0.001 0.000 0.238 69 D C -0.848 175.519 176.300 0.110 0.000 1.152 69 D CA 1.755 55.824 54.000 0.115 0.000 0.666 69 D CB -0.745 40.101 40.800 0.077 0.000 1.037 69 D HN 0.786 nan 8.370 nan 0.000 0.423 70 E N -1.145 119.141 120.200 0.145 0.000 2.650 70 E HA 0.333 4.684 4.350 0.001 0.000 0.297 70 E C -1.624 175.027 176.600 0.085 0.000 1.131 70 E CA -1.037 55.424 56.400 0.102 0.000 0.913 70 E CB 0.334 30.095 29.700 0.102 0.000 1.181 70 E HN -0.002 nan 8.360 nan 0.000 0.440 71 F N 3.896 123.717 119.950 -0.215 0.000 2.444 71 F HA 0.523 5.051 4.527 0.000 0.000 0.342 71 F C -2.280 173.096 175.800 -0.705 0.000 1.121 71 F CA -2.604 55.173 58.000 -0.372 0.000 0.997 71 F CB 1.919 40.602 39.000 -0.528 0.000 1.130 71 F HN 0.228 nan 8.300 nan 0.000 0.454 72 P HA 0.079 nan 4.420 nan 0.000 0.256 72 P C -1.010 175.780 177.300 -0.850 0.000 1.688 72 P CA 0.114 62.287 63.100 -1.545 0.000 1.162 72 P CB 0.457 31.484 31.700 -1.121 0.000 1.870 73 L N 5.242 126.231 121.223 -0.390 0.000 2.345 73 L HA 0.259 4.600 4.340 0.001 0.000 0.274 73 L C -0.148 176.888 176.870 0.277 0.000 0.999 73 L CA -1.059 53.746 54.840 -0.059 0.000 0.849 73 L CB 0.976 42.830 42.059 -0.343 0.000 1.220 73 L HN 0.054 nan 8.230 nan 0.000 0.422 74 L N 4.106 125.450 121.223 0.201 0.000 2.678 74 L HA -0.037 4.303 4.340 0.001 0.000 0.285 74 L C 1.640 178.683 176.870 0.288 0.000 1.233 74 L CA 1.144 56.102 54.840 0.196 0.000 0.920 74 L CB -0.223 41.794 42.059 -0.070 0.000 1.176 74 L HN 0.870 nan 8.230 nan 0.000 0.495 75 T N -2.431 112.238 114.554 0.192 0.000 3.039 75 T HA -0.077 4.274 4.350 0.001 0.000 0.250 75 T C 1.444 176.230 174.700 0.144 0.000 1.052 75 T CA 0.583 62.776 62.100 0.156 0.000 1.125 75 T CB -0.164 68.750 68.868 0.076 0.000 0.908 75 T HN 0.637 nan 8.240 nan 0.000 0.473 76 T N -0.510 114.114 114.554 0.117 0.000 3.155 76 T HA 0.187 4.537 4.350 0.001 0.000 0.264 76 T C 0.497 175.256 174.700 0.099 0.000 1.160 76 T CA 0.197 62.373 62.100 0.128 0.000 1.075 76 T CB -0.280 68.603 68.868 0.024 0.000 0.921 76 T HN 0.259 nan 8.240 nan 0.000 0.533 77 K N 0.737 121.195 120.400 0.096 0.000 2.583 77 K HA 0.268 4.589 4.320 0.001 0.000 0.260 77 K C -1.299 175.350 176.600 0.082 0.000 0.931 77 K CA -0.500 55.834 56.287 0.077 0.000 0.849 77 K CB 2.449 34.993 32.500 0.073 0.000 1.347 77 K HN 0.242 nan 8.250 nan 0.000 0.425 78 R N 2.061 122.593 120.500 0.053 0.000 2.543 78 R HA 0.352 4.692 4.340 0.001 0.000 0.277 78 R C -0.667 175.750 176.300 0.194 0.000 1.074 78 R CA -0.239 55.902 56.100 0.068 0.000 1.076 78 R CB 0.680 30.978 30.300 -0.003 0.000 0.993 78 R HN 0.238 nan 8.270 nan 0.000 0.459 79 V N 5.458 125.577 119.914 0.343 0.000 2.555 79 V HA 0.166 4.287 4.120 0.001 0.000 0.302 79 V C -0.139 176.243 176.094 0.479 0.000 1.038 79 V CA -0.716 61.808 62.300 0.373 0.000 0.887 79 V CB 1.441 33.460 31.823 0.327 0.000 0.991 79 V HN 0.677 nan 8.190 nan 0.000 0.434 80 F N 5.313 125.436 119.950 0.288 0.000 2.626 80 F HA 0.016 4.544 4.527 0.001 0.000 0.368 80 F C 1.191 177.148 175.800 0.261 0.000 1.227 80 F CA -0.672 57.482 58.000 0.256 0.000 1.302 80 F CB -0.523 38.603 39.000 0.210 0.000 1.733 80 F HN 0.832 nan 8.300 nan 0.000 0.672 81 W N 3.594 124.929 121.300 0.058 0.000 2.313 81 W HA -0.302 4.359 4.660 0.001 0.000 0.293 81 W C 1.657 177.953 176.519 -0.371 0.000 1.216 81 W CA 1.641 58.870 57.345 -0.195 0.000 1.223 81 W CB 0.066 29.435 29.460 -0.151 0.000 1.138 81 W HN 0.425 nan 8.180 nan 0.000 0.535 82 K N 0.136 120.206 120.400 -0.549 0.000 2.062 82 K HA -0.090 4.231 4.320 0.001 0.000 0.205 82 K C 2.342 178.333 176.600 -1.016 0.000 1.051 82 K CA 1.601 57.456 56.287 -0.720 0.000 0.941 82 K CB -0.748 31.576 32.500 -0.293 0.000 0.719 82 K HN 0.164 nan 8.250 nan 0.000 0.440 83 G N 0.675 108.444 108.800 -1.719 0.000 2.421 83 G HA2 -0.210 3.750 3.960 0.001 0.000 0.216 83 G HA3 -0.210 3.750 3.960 0.001 0.000 0.216 83 G C 1.494 176.097 174.900 -0.496 0.000 1.171 83 G CA 0.902 45.373 45.100 -1.047 0.000 0.775 83 G HN 0.168 nan 8.290 nan 0.000 0.543 84 V N 0.863 120.408 119.914 -0.615 0.000 2.252 84 V HA -0.204 3.916 4.120 0.001 0.000 0.249 84 V C 2.693 178.292 176.094 -0.824 0.000 1.056 84 V CA 1.915 63.681 62.300 -0.890 0.000 1.022 84 V CB -0.627 30.677 31.823 -0.865 0.000 0.641 84 V HN 0.363 nan 8.190 nan 0.000 0.445 85 L N -0.019 120.556 121.223 -1.080 0.000 2.005 85 L HA -0.086 4.255 4.340 0.001 0.000 0.207 85 L C 2.497 179.011 176.870 -0.594 0.000 1.072 85 L CA 1.900 56.154 54.840 -0.977 0.000 0.744 85 L CB -1.126 40.207 42.059 -1.210 0.000 0.895 85 L HN 0.278 nan 8.230 nan 0.000 0.433 86 E N -0.013 119.877 120.200 -0.517 0.000 2.058 86 E HA -0.291 4.059 4.350 0.001 0.000 0.194 86 E C 2.096 178.524 176.600 -0.287 0.000 0.997 86 E CA 1.554 57.752 56.400 -0.337 0.000 0.801 86 E CB -0.284 29.229 29.700 -0.312 0.000 0.746 86 E HN 0.666 nan 8.360 nan 0.000 0.450 87 E N 0.428 120.425 120.200 -0.338 0.000 2.077 87 E HA -0.197 4.154 4.350 0.001 0.000 0.193 87 E C 2.256 178.531 176.600 -0.542 0.000 0.989 87 E CA 0.721 56.901 56.400 -0.367 0.000 0.800 87 E CB -0.070 29.480 29.700 -0.249 0.000 0.746 87 E HN 0.067 nan 8.360 nan 0.000 0.452 88 L N 1.013 121.974 121.223 -0.436 0.000 1.989 88 L HA -0.185 4.156 4.340 0.001 0.000 0.211 88 L C 2.330 179.121 176.870 -0.131 0.000 1.071 88 L CA 1.592 56.263 54.840 -0.282 0.000 0.749 88 L CB -0.483 41.419 42.059 -0.263 0.000 0.890 88 L HN 0.209 nan 8.230 nan 0.000 0.431 89 L N -1.939 119.208 121.223 -0.126 0.000 2.261 89 L HA -0.242 4.099 4.340 0.001 0.000 0.216 89 L C 2.241 179.145 176.870 0.056 0.000 1.114 89 L CA 1.239 56.078 54.840 -0.000 0.000 0.777 89 L CB -0.659 41.395 42.059 -0.008 0.000 0.910 89 L HN 0.551 nan 8.230 nan 0.000 0.440 90 W N -0.203 120.946 121.300 -0.251 0.000 2.584 90 W HA -0.103 4.557 4.660 0.001 0.000 0.264 90 W C 1.932 178.359 176.519 -0.153 0.000 1.264 90 W CA 0.722 57.919 57.345 -0.248 0.000 1.306 90 W CB -0.032 29.186 29.460 -0.404 0.000 1.110 90 W HN -0.022 nan 8.180 nan 0.000 0.606 91 F N 0.391 120.179 119.950 -0.270 0.000 2.123 91 F HA -0.011 4.517 4.527 0.001 0.000 0.289 91 F C 2.320 178.011 175.800 -0.180 0.000 1.099 91 F CA 0.975 58.658 58.000 -0.529 0.000 1.234 91 F CB -1.410 37.097 39.000 -0.821 0.000 1.034 91 F HN -0.260 nan 8.300 nan 0.000 0.479 92 I N 0.156 120.891 120.570 0.275 0.000 2.236 92 I HA -0.387 3.783 4.170 0.001 0.000 0.249 92 I C 2.198 178.425 176.117 0.183 0.000 1.102 92 I CA 1.574 63.062 61.300 0.313 0.000 1.365 92 I CB -0.616 37.550 38.000 0.276 0.000 1.051 92 I HN 0.143 nan 8.210 nan 0.000 0.420 93 K N 0.464 120.928 120.400 0.107 0.000 2.209 93 K HA -0.081 4.240 4.320 0.001 0.000 0.204 93 K C 1.447 178.086 176.600 0.065 0.000 1.048 93 K CA 1.077 57.413 56.287 0.080 0.000 0.940 93 K CB -0.190 32.347 32.500 0.061 0.000 0.729 93 K HN 0.574 nan 8.250 nan 0.000 0.451 94 G N 0.905 109.709 108.800 0.007 0.000 2.157 94 G HA2 -0.262 3.698 3.960 0.001 0.000 0.239 94 G HA3 -0.262 3.698 3.960 0.001 0.000 0.239 94 G C 0.085 174.971 174.900 -0.023 0.000 0.982 94 G CA 0.292 45.408 45.100 0.026 0.000 0.650 94 G HN 0.321 nan 8.290 nan 0.000 0.527 95 S N -0.166 115.413 115.700 -0.202 0.000 2.533 95 S HA 0.490 4.961 4.470 0.001 0.000 0.282 95 S C 1.343 175.665 174.600 -0.464 0.000 1.304 95 S CA 1.340 59.394 58.200 -0.244 0.000 1.063 95 S CB 1.208 64.278 63.200 -0.216 0.000 0.881 95 S HN 0.940 nan 8.310 nan 0.000 0.493 96 T N 3.319 117.796 114.554 -0.128 0.000 3.085 96 T HA 0.236 4.587 4.350 0.001 0.000 0.264 96 T C 0.028 174.789 174.700 0.100 0.000 1.019 96 T CA -0.461 61.575 62.100 -0.107 0.000 0.910 96 T CB -0.488 68.394 68.868 0.023 0.000 1.059 96 T HN 0.635 nan 8.240 nan 0.000 0.542 97 N N 0.465 119.308 118.700 0.238 0.000 2.421 97 N HA 0.608 5.348 4.740 0.001 0.000 0.285 97 N C 0.959 176.727 175.510 0.430 0.000 1.027 97 N CA -0.010 53.211 53.050 0.286 0.000 0.918 97 N CB 1.558 40.158 38.487 0.188 0.000 1.152 97 N HN 0.052 nan 8.380 nan 0.000 0.485 98 A N 3.818 126.769 122.820 0.218 0.000 2.014 98 A HA -0.042 4.279 4.320 0.001 0.000 0.218 98 A C 1.826 179.345 177.584 -0.108 0.000 1.163 98 A CA 0.898 52.924 52.037 -0.018 0.000 0.652 98 A CB -0.290 18.733 19.000 0.039 0.000 0.808 98 A HN 0.672 nan 8.150 nan 0.000 0.449 99 K N 0.154 120.553 120.400 -0.003 0.000 2.057 99 K HA -0.183 4.137 4.320 0.001 0.000 0.207 99 K C 1.790 178.364 176.600 -0.043 0.000 1.049 99 K CA 1.670 57.946 56.287 -0.018 0.000 0.931 99 K CB -0.437 32.076 32.500 0.021 0.000 0.714 99 K HN 0.599 nan 8.250 nan 0.000 0.440 100 E N 1.026 121.237 120.200 0.017 0.000 2.219 100 E HA -0.177 4.174 4.350 0.001 0.000 0.198 100 E C 1.756 178.286 176.600 -0.116 0.000 0.998 100 E CA 0.803 57.225 56.400 0.037 0.000 0.818 100 E CB -0.103 29.731 29.700 0.223 0.000 0.741 100 E HN 0.144 nan 8.360 nan 0.000 0.477 101 L N -0.680 120.309 121.223 -0.391 0.000 2.221 101 L HA 0.123 4.463 4.340 0.001 0.000 0.202 101 L C 2.284 178.968 176.870 -0.309 0.000 1.074 101 L CA 1.549 56.045 54.840 -0.573 0.000 0.795 101 L CB -0.851 40.465 42.059 -1.239 0.000 0.960 101 L HN 0.145 nan 8.230 nan 0.000 0.458 102 S N -0.295 115.263 115.700 -0.237 0.000 2.359 102 S HA -0.198 4.272 4.470 0.001 0.000 0.223 102 S C 1.692 176.243 174.600 -0.081 0.000 1.039 102 S CA 1.594 59.719 58.200 -0.125 0.000 1.042 102 S CB -0.722 62.428 63.200 -0.083 0.000 0.915 102 S HN 0.690 nan 8.310 nan 0.000 0.439 103 S N 0.297 115.955 115.700 -0.071 0.000 3.188 103 S HA 0.241 4.712 4.470 0.001 0.000 0.257 103 S C 0.526 175.099 174.600 -0.045 0.000 1.163 103 S CA -0.228 57.947 58.200 -0.042 0.000 1.259 103 S CB -0.260 62.925 63.200 -0.025 0.000 0.995 103 S HN 0.469 nan 8.310 nan 0.000 0.474 104 K N -0.681 119.685 120.400 -0.057 0.000 2.608 104 K HA 0.234 4.554 4.320 0.001 0.000 0.209 104 K C 1.060 177.642 176.600 -0.030 0.000 1.369 104 K CA 0.460 56.713 56.287 -0.055 0.000 1.029 104 K CB 0.793 33.234 32.500 -0.097 0.000 1.139 104 K HN 0.539 nan 8.250 nan 0.000 0.623 105 G N 1.283 110.082 108.800 -0.003 0.000 2.201 105 G HA2 -0.217 3.744 3.960 0.001 0.000 0.212 105 G HA3 -0.217 3.744 3.960 0.001 0.000 0.212 105 G C -0.032 174.957 174.900 0.149 0.000 0.994 105 G CA -0.003 45.136 45.100 0.066 0.000 0.644 105 G HN 0.025 nan 8.290 nan 0.000 0.508 106 V N 1.069 121.022 119.914 0.064 0.000 2.383 106 V HA 0.578 4.699 4.120 0.001 0.000 0.275 106 V C 1.033 177.130 176.094 0.004 0.000 1.036 106 V CA 0.329 62.691 62.300 0.104 0.000 0.889 106 V CB 1.567 33.354 31.823 -0.061 0.000 0.985 106 V HN 0.273 nan 8.190 nan 0.000 0.459 107 K N 3.297 123.717 120.400 0.034 0.000 2.402 107 K HA 0.250 4.571 4.320 0.001 0.000 0.204 107 K C 1.511 178.090 176.600 -0.035 0.000 1.056 107 K CA -0.166 56.106 56.287 -0.024 0.000 1.069 107 K CB 0.317 32.797 32.500 -0.034 0.000 0.888 107 K HN 0.579 nan 8.250 nan 0.000 0.546 108 I N 0.318 120.877 120.570 -0.018 0.000 2.074 108 I HA -0.317 3.854 4.170 0.001 0.000 0.238 108 I C 1.487 177.511 176.117 -0.156 0.000 1.037 108 I CA 1.900 63.142 61.300 -0.097 0.000 1.301 108 I CB -1.226 36.716 38.000 -0.096 0.000 1.016 108 I HN 0.352 nan 8.210 nan 0.000 0.400 109 W N 1.224 122.393 121.300 -0.218 0.000 2.678 109 W HA -0.058 4.602 4.660 0.001 0.000 0.256 109 W C 2.176 178.597 176.519 -0.163 0.000 1.280 109 W CA 0.498 57.729 57.345 -0.190 0.000 1.345 109 W CB -0.719 28.601 29.460 -0.234 0.000 1.118 109 W HN 0.206 nan 8.180 nan 0.000 0.629 110 D N 0.511 120.929 120.400 0.030 0.000 2.133 110 D HA -0.272 4.368 4.640 0.001 0.000 0.192 110 D C 2.243 178.543 176.300 0.001 0.000 1.001 110 D CA 2.294 56.297 54.000 0.005 0.000 0.844 110 D CB -0.996 39.795 40.800 -0.015 0.000 0.944 110 D HN 0.117 nan 8.370 nan 0.000 0.447 111 A N 0.671 123.473 122.820 -0.029 0.000 1.908 111 A HA -0.254 4.066 4.320 0.001 0.000 0.218 111 A C 1.965 179.467 177.584 -0.136 0.000 1.181 111 A CA 1.859 53.887 52.037 -0.014 0.000 0.627 111 A CB -0.888 18.104 19.000 -0.014 0.000 0.818 111 A HN 0.320 nan 8.150 nan 0.000 0.445 112 N N -0.518 118.008 118.700 -0.289 0.000 2.104 112 N HA -0.115 4.626 4.740 0.001 0.000 0.190 112 N C 1.560 176.889 175.510 -0.300 0.000 1.024 112 N CA 0.899 53.625 53.050 -0.540 0.000 0.853 112 N CB -0.295 38.021 38.487 -0.286 0.000 1.008 112 N HN 0.502 nan 8.380 nan 0.000 0.424 113 G N 0.666 109.438 108.800 -0.047 0.000 3.124 113 G HA2 -0.031 3.930 3.960 0.001 0.000 0.212 113 G HA3 -0.031 3.930 3.960 0.001 0.000 0.212 113 G C 0.361 175.299 174.900 0.062 0.000 1.181 113 G CA -0.275 44.841 45.100 0.028 0.000 0.803 113 G HN 0.140 nan 8.290 nan 0.000 0.529 114 S N -0.554 115.197 115.700 0.086 0.000 2.549 114 S HA 0.007 4.477 4.470 0.001 0.000 0.278 114 S C 1.932 176.634 174.600 0.169 0.000 1.344 114 S CA -0.112 58.183 58.200 0.157 0.000 1.025 114 S CB 0.843 64.208 63.200 0.276 0.000 0.851 114 S HN 0.399 nan 8.310 nan 0.000 0.530 115 R N 2.012 122.591 120.500 0.133 0.000 2.062 115 R HA 0.003 4.343 4.340 0.001 0.000 0.229 115 R C 1.500 177.879 176.300 0.131 0.000 1.128 115 R CA 2.572 58.741 56.100 0.115 0.000 0.960 115 R CB -0.876 29.472 30.300 0.081 0.000 0.855 115 R HN 0.800 nan 8.270 nan 0.000 0.432 116 D N -0.931 119.544 120.400 0.124 0.000 2.234 116 D HA -0.036 4.604 4.640 0.001 0.000 0.205 116 D C 1.210 177.585 176.300 0.124 0.000 0.962 116 D CA 0.664 54.719 54.000 0.092 0.000 0.855 116 D CB -0.106 40.718 40.800 0.040 0.000 0.951 116 D HN 0.116 nan 8.370 nan 0.000 0.500 117 F N 0.813 120.801 119.950 0.062 0.000 2.171 117 F HA -0.040 4.488 4.527 0.001 0.000 0.300 117 F C 1.691 177.558 175.800 0.112 0.000 1.090 117 F CA 1.019 59.063 58.000 0.073 0.000 1.293 117 F CB -0.090 38.948 39.000 0.063 0.000 1.013 117 F HN -0.046 nan 8.300 nan 0.000 0.486 118 L N -0.875 120.569 121.223 0.369 0.000 2.240 118 L HA -0.131 4.209 4.340 0.001 0.000 0.211 118 L C 1.819 178.874 176.870 0.307 0.000 1.106 118 L CA 0.807 55.850 54.840 0.339 0.000 0.793 118 L CB -0.533 41.667 42.059 0.235 0.000 0.927 118 L HN -0.066 nan 8.230 nan 0.000 0.446 119 D N -0.637 119.882 120.400 0.199 0.000 2.269 119 D HA -0.104 4.537 4.640 0.001 0.000 0.208 119 D C 2.305 178.660 176.300 0.091 0.000 0.963 119 D CA 1.384 55.461 54.000 0.127 0.000 0.864 119 D CB 0.183 41.034 40.800 0.085 0.000 0.936 119 D HN 0.349 nan 8.370 nan 0.000 0.505 120 S N 0.003 115.764 115.700 0.101 0.000 2.406 120 S HA -0.049 4.421 4.470 0.001 0.000 0.224 120 S C 1.820 176.464 174.600 0.072 0.000 1.030 120 S CA 0.197 58.427 58.200 0.050 0.000 0.958 120 S CB -0.253 62.938 63.200 -0.015 0.000 0.811 120 S HN 0.040 nan 8.310 nan 0.000 0.489 121 L N 1.784 123.110 121.223 0.171 0.000 2.552 121 L HA 0.360 4.700 4.340 0.001 0.000 0.227 121 L C 1.993 178.789 176.870 -0.123 0.000 1.146 121 L CA 1.057 55.986 54.840 0.149 0.000 0.858 121 L CB -0.693 41.646 42.059 0.468 0.000 0.969 121 L HN 0.667 nan 8.230 nan 0.000 0.451 122 G N -1.660 107.089 108.800 -0.086 0.000 2.213 122 G HA2 -0.301 3.660 3.960 0.001 0.000 0.226 122 G HA3 -0.301 3.660 3.960 0.001 0.000 0.226 122 G C 0.527 175.294 174.900 -0.223 0.000 0.992 122 G CA -0.099 44.875 45.100 -0.210 0.000 0.632 122 G HN 0.217 nan 8.290 nan 0.000 0.511 123 F N 3.433 123.420 119.950 0.061 0.000 2.798 123 F HA 0.290 4.818 4.527 0.001 0.000 0.324 123 F C 2.227 178.063 175.800 0.060 0.000 1.210 123 F CA 0.615 58.653 58.000 0.063 0.000 1.379 123 F CB -0.231 38.815 39.000 0.077 0.000 1.368 123 F HN 0.270 nan 8.300 nan 0.000 0.565 124 S N -0.624 115.160 115.700 0.140 0.000 2.359 124 S HA -0.287 4.183 4.470 0.001 0.000 0.223 124 S C 2.191 176.855 174.600 0.107 0.000 1.039 124 S CA 1.859 60.122 58.200 0.106 0.000 1.042 124 S CB -1.175 62.058 63.200 0.055 0.000 0.915 124 S HN 0.571 nan 8.310 nan 0.000 0.439 125 T N -0.538 114.076 114.554 0.100 0.000 3.163 125 T HA 0.086 4.437 4.350 0.001 0.000 0.260 125 T C 0.634 175.397 174.700 0.106 0.000 1.156 125 T CA -0.171 61.981 62.100 0.086 0.000 1.072 125 T CB -0.512 68.397 68.868 0.068 0.000 0.937 125 T HN 0.470 nan 8.240 nan 0.000 0.528 126 R N 1.215 121.807 120.500 0.153 0.000 2.410 126 R HA 0.223 4.564 4.340 0.001 0.000 0.288 126 R C -0.200 176.160 176.300 0.101 0.000 1.051 126 R CA -0.607 55.577 56.100 0.141 0.000 1.021 126 R CB 0.587 31.004 30.300 0.195 0.000 1.032 126 R HN 0.251 nan 8.270 nan 0.000 0.481 127 E N 2.254 122.497 120.200 0.071 0.000 2.398 127 E HA -0.067 4.284 4.350 0.001 0.000 0.263 127 E C -0.588 176.049 176.600 0.062 0.000 1.046 127 E CA 0.184 56.619 56.400 0.057 0.000 0.908 127 E CB 0.820 30.545 29.700 0.041 0.000 0.963 127 E HN 0.541 nan 8.360 nan 0.000 0.431 128 E N 0.003 120.239 120.200 0.060 0.000 2.366 128 E HA 0.151 4.502 4.350 0.001 0.000 0.266 128 E C 0.649 177.284 176.600 0.057 0.000 1.015 128 E CA 0.722 57.160 56.400 0.063 0.000 0.906 128 E CB 0.168 29.903 29.700 0.058 0.000 0.979 128 E HN 0.716 nan 8.360 nan 0.000 0.443 129 G N 4.389 113.226 108.800 0.062 0.000 2.232 129 G HA2 -0.233 3.727 3.960 0.001 0.000 0.226 129 G HA3 -0.233 3.727 3.960 0.001 0.000 0.226 129 G C 0.090 175.040 174.900 0.083 0.000 0.996 129 G CA 0.040 45.181 45.100 0.069 0.000 0.626 129 G HN 0.652 nan 8.290 nan 0.000 0.509 130 D N 1.481 121.919 120.400 0.062 0.000 2.416 130 D HA 0.401 5.042 4.640 0.001 0.000 0.240 130 D C 1.967 178.265 176.300 -0.004 0.000 1.250 130 D CA -0.209 53.824 54.000 0.055 0.000 0.967 130 D CB 0.043 40.875 40.800 0.054 0.000 1.059 130 D HN 0.319 nan 8.370 nan 0.000 0.512 131 L N 2.660 123.897 121.223 0.023 0.000 2.141 131 L HA 0.102 4.442 4.340 0.001 0.000 0.209 131 L C 1.668 178.427 176.870 -0.185 0.000 1.094 131 L CA 0.761 55.593 54.840 -0.013 0.000 0.763 131 L CB -0.627 41.498 42.059 0.110 0.000 0.908 131 L HN 0.620 nan 8.230 nan 0.000 0.437 132 G N -1.002 107.654 108.800 -0.239 0.000 2.447 132 G HA2 -0.143 3.818 3.960 0.001 0.000 0.220 132 G HA3 -0.143 3.818 3.960 0.001 0.000 0.220 132 G C -2.645 171.695 174.900 -0.933 0.000 1.261 132 G CA -0.740 44.007 45.100 -0.589 0.000 1.000 132 G HN -0.100 nan 8.290 nan 0.000 0.515 133 P HA 0.287 nan 4.420 nan 0.000 0.246 133 P C 0.737 177.889 177.300 -0.246 0.000 1.675 133 P CA 0.502 63.149 63.100 -0.754 0.000 0.908 133 P CB -0.442 30.957 31.700 -0.502 0.000 1.890 134 V N -3.773 116.012 119.914 -0.214 0.000 3.295 134 V HA 0.203 4.324 4.120 0.001 0.000 0.308 134 V C 1.319 177.336 176.094 -0.129 0.000 1.068 134 V CA -0.513 61.733 62.300 -0.090 0.000 1.062 134 V CB -0.221 31.616 31.823 0.022 0.000 1.162 134 V HN 0.150 nan 8.190 nan 0.000 0.456 135 Y N 1.948 122.044 120.300 -0.339 0.000 2.044 135 Y HA -0.391 4.159 4.550 0.001 0.000 0.212 135 Y C 2.683 178.054 175.900 -0.881 0.000 1.239 135 Y CA 2.891 60.541 58.100 -0.750 0.000 0.969 135 Y CB -1.629 35.932 38.460 -1.498 0.000 0.768 135 Y HN 0.834 nan 8.280 nan 0.000 0.544 136 G N -1.063 107.311 108.800 -0.709 0.000 2.505 136 G HA2 -0.351 3.610 3.960 0.001 0.000 0.220 136 G HA3 -0.351 3.610 3.960 0.001 0.000 0.220 136 G C 1.451 176.309 174.900 -0.070 0.000 1.145 136 G CA 1.296 46.138 45.100 -0.430 0.000 0.761 136 G HN 0.411 nan 8.290 nan 0.000 0.571 137 F N 1.350 121.183 119.950 -0.195 0.000 2.060 137 F HA -0.030 4.497 4.527 0.001 0.000 0.295 137 F C 2.918 178.705 175.800 -0.023 0.000 1.120 137 F CA 1.763 59.717 58.000 -0.078 0.000 1.205 137 F CB -0.364 38.548 39.000 -0.146 0.000 0.986 137 F HN 0.095 nan 8.300 nan 0.000 0.470 138 Q N -0.757 119.040 119.800 -0.006 0.000 2.234 138 Q HA -0.238 4.103 4.340 0.001 0.000 0.206 138 Q C 2.099 178.244 176.000 0.241 0.000 0.980 138 Q CA 1.517 57.355 55.803 0.058 0.000 0.869 138 Q CB -1.013 27.847 28.738 0.203 0.000 0.912 138 Q HN 0.540 nan 8.270 nan 0.000 0.436 139 W N 1.168 122.417 121.300 -0.085 0.000 2.381 139 W HA -0.101 4.559 4.660 0.001 0.000 0.301 139 W C 2.039 178.477 176.519 -0.134 0.000 1.205 139 W CA 0.899 58.200 57.345 -0.073 0.000 1.285 139 W CB -0.026 29.395 29.460 -0.066 0.000 1.133 139 W HN 0.139 nan 8.180 nan 0.000 0.521 140 R N -1.982 118.490 120.500 -0.048 0.000 2.250 140 R HA 0.101 4.442 4.340 0.001 0.000 0.194 140 R C 0.245 176.159 176.300 -0.644 0.000 0.927 140 R CA 0.765 56.643 56.100 -0.370 0.000 1.052 140 R CB -0.601 29.372 30.300 -0.545 0.000 1.055 140 R HN 0.236 nan 8.270 nan 0.000 0.537 141 H N -0.585 118.380 119.070 -0.175 0.000 2.676 141 H HA 0.199 4.755 4.556 0.001 0.000 0.238 141 H C -0.586 174.421 175.328 -0.536 0.000 1.276 141 H CA -1.178 54.669 56.048 -0.335 0.000 0.983 141 H CB -0.581 28.934 29.762 -0.413 0.000 2.000 141 H HN -0.051 nan 8.280 nan 0.000 0.584 142 F N 1.633 121.373 119.950 -0.349 0.000 2.629 142 F HA 0.212 4.739 4.527 0.001 0.000 0.369 142 F C 1.644 177.328 175.800 -0.194 0.000 1.125 142 F CA 2.314 60.145 58.000 -0.283 0.000 1.330 142 F CB 0.625 39.539 39.000 -0.142 0.000 1.071 142 F HN 0.566 nan 8.300 nan 0.000 0.595 143 G N 3.094 111.469 108.800 -0.710 0.000 2.377 143 G HA2 -0.285 3.676 3.960 0.001 0.000 0.250 143 G HA3 -0.285 3.676 3.960 0.001 0.000 0.250 143 G C 0.382 175.194 174.900 -0.147 0.000 1.039 143 G CA 0.126 45.042 45.100 -0.307 0.000 0.625 143 G HN 1.452 nan 8.290 nan 0.000 0.526 144 A N 1.052 123.789 122.820 -0.138 0.000 2.511 144 A HA 0.544 4.865 4.320 0.001 0.000 0.242 144 A C 0.689 178.322 177.584 0.082 0.000 1.069 144 A CA 0.901 52.931 52.037 -0.011 0.000 0.763 144 A CB 0.059 19.061 19.000 0.004 0.000 1.001 144 A HN 1.462 nan 8.150 nan 0.000 0.498 145 E N 1.443 121.716 120.200 0.122 0.000 2.442 145 E HA 0.194 4.545 4.350 0.001 0.000 0.262 145 E C -0.727 176.029 176.600 0.259 0.000 1.004 145 E CA 0.110 56.606 56.400 0.161 0.000 0.928 145 E CB 0.130 29.902 29.700 0.120 0.000 0.937 145 E HN 0.501 nan 8.360 nan 0.000 0.446 146 Y N 2.247 122.591 120.300 0.073 0.000 2.352 146 Y HA 0.368 4.919 4.550 0.001 0.000 0.326 146 Y C 0.571 176.501 175.900 0.050 0.000 1.166 146 Y CA -0.563 57.488 58.100 -0.083 0.000 1.182 146 Y CB 1.257 39.535 38.460 -0.303 0.000 1.216 146 Y HN 0.564 nan 8.280 nan 0.000 0.474 147 R N 1.338 121.558 120.500 -0.467 0.000 2.580 147 R HA 0.277 4.617 4.340 0.001 0.000 0.161 147 R C -0.915 175.064 176.300 -0.535 0.000 1.659 147 R CA 0.639 56.557 56.100 -0.303 0.000 1.325 147 R CB 0.246 30.453 30.300 -0.155 0.000 1.254 147 R HN 0.828 nan 8.270 nan 0.000 0.474 148 D N -1.719 118.294 120.400 -0.644 0.000 2.677 148 D HA 0.092 4.733 4.640 0.001 0.000 0.298 148 D C 0.558 176.683 176.300 -0.291 0.000 1.250 148 D CA -0.674 53.080 54.000 -0.409 0.000 0.888 148 D CB 0.480 41.186 40.800 -0.157 0.000 1.397 148 D HN 0.075 nan 8.370 nan 0.000 0.461 149 M N -1.238 118.337 119.600 -0.041 0.000 2.296 149 M HA 0.060 4.541 4.480 0.001 0.000 0.265 149 M C 0.637 176.940 176.300 0.006 0.000 1.064 149 M CA 1.190 56.523 55.300 0.054 0.000 1.109 149 M CB -0.294 32.358 32.600 0.086 0.000 1.396 149 M HN 0.252 nan 8.290 nan 0.000 0.430 150 E N 1.023 121.184 120.200 -0.065 0.000 2.400 150 E HA 0.203 4.554 4.350 0.001 0.000 0.195 150 E C 0.351 176.839 176.600 -0.187 0.000 1.012 150 E CA 0.086 56.436 56.400 -0.083 0.000 0.875 150 E CB 0.138 29.801 29.700 -0.061 0.000 0.859 150 E HN 0.428 nan 8.360 nan 0.000 0.498 151 S N 1.977 117.479 115.700 -0.329 0.000 2.559 151 S HA -0.044 4.426 4.470 0.001 0.000 0.282 151 S C 0.144 174.302 174.600 -0.736 0.000 1.336 151 S CA 0.032 57.886 58.200 -0.576 0.000 1.037 151 S CB 0.415 63.114 63.200 -0.835 0.000 0.853 151 S HN 0.124 nan 8.310 nan 0.000 0.523 152 D N 0.569 120.613 120.400 -0.592 0.000 2.347 152 D HA 0.214 4.854 4.640 0.001 0.000 0.235 152 D C -0.715 175.277 176.300 -0.514 0.000 1.149 152 D CA -0.181 53.567 54.000 -0.421 0.000 0.850 152 D CB 0.162 40.833 40.800 -0.215 0.000 1.061 152 D HN 0.538 nan 8.370 nan 0.000 0.487 153 Y N 1.896 122.073 120.300 -0.206 0.000 2.658 153 Y HA 0.213 4.764 4.550 0.001 0.000 0.276 153 Y C 1.183 176.723 175.900 -0.599 0.000 1.167 153 Y CA -0.702 57.149 58.100 -0.415 0.000 1.230 153 Y CB 0.543 38.678 38.460 -0.542 0.000 1.144 153 Y HN 0.266 nan 8.280 nan 0.000 0.529 154 S N 0.261 115.869 115.700 -0.154 0.000 2.537 154 S HA 0.314 4.784 4.470 0.001 0.000 0.286 154 S C 1.381 176.001 174.600 0.034 0.000 1.299 154 S CA 1.128 59.330 58.200 0.004 0.000 1.067 154 S CB 0.266 63.485 63.200 0.030 0.000 0.864 154 S HN 0.907 nan 8.310 nan 0.000 0.494 155 G N 3.791 112.657 108.800 0.111 0.000 2.377 155 G HA2 -0.271 3.690 3.960 0.001 0.000 0.250 155 G HA3 -0.271 3.690 3.960 0.001 0.000 0.250 155 G C 0.080 175.040 174.900 0.101 0.000 1.039 155 G CA 0.560 45.718 45.100 0.095 0.000 0.625 155 G HN 0.723 nan 8.290 nan 0.000 0.526 156 Q N 0.536 120.389 119.800 0.088 0.000 2.340 156 Q HA 0.479 4.820 4.340 0.001 0.000 0.249 156 Q C 0.996 177.081 176.000 0.141 0.000 0.957 156 Q CA 0.401 56.262 55.803 0.097 0.000 0.882 156 Q CB 1.112 29.915 28.738 0.108 0.000 1.235 156 Q HN 1.696 nan 8.270 nan 0.000 0.439 157 G N -0.093 108.765 108.800 0.097 0.000 2.752 157 G HA2 -0.227 3.733 3.960 0.001 0.000 0.234 157 G HA3 -0.227 3.733 3.960 0.001 0.000 0.234 157 G C -0.871 174.092 174.900 0.106 0.000 1.367 157 G CA -0.594 44.553 45.100 0.079 0.000 0.879 157 G HN 0.539 nan 8.290 nan 0.000 0.563 158 V N 0.845 120.820 119.914 0.101 0.000 2.384 158 V HA 0.415 4.536 4.120 0.001 0.000 0.287 158 V C 0.094 176.206 176.094 0.030 0.000 1.020 158 V CA -0.276 62.068 62.300 0.073 0.000 0.850 158 V CB 1.726 33.587 31.823 0.064 0.000 0.987 158 V HN 0.792 nan 8.190 nan 0.000 0.436 159 D N 4.124 124.531 120.400 0.011 0.000 2.470 159 D HA 0.110 4.750 4.640 0.001 0.000 0.226 159 D C 1.203 177.481 176.300 -0.037 0.000 1.196 159 D CA 0.115 54.097 54.000 -0.030 0.000 0.979 159 D CB 0.891 41.687 40.800 -0.008 0.000 1.059 159 D HN 0.631 nan 8.370 nan 0.000 0.515 160 Q N 1.607 121.372 119.800 -0.059 0.000 2.170 160 Q HA -0.174 4.166 4.340 0.001 0.000 0.203 160 Q C 1.769 177.708 176.000 -0.102 0.000 0.976 160 Q CA 0.697 56.443 55.803 -0.096 0.000 0.858 160 Q CB 0.212 28.860 28.738 -0.149 0.000 0.907 160 Q HN 0.402 nan 8.270 nan 0.000 0.433 161 L N 0.935 122.089 121.223 -0.115 0.000 2.046 161 L HA -0.226 4.115 4.340 0.001 0.000 0.208 161 L C 2.290 179.122 176.870 -0.062 0.000 1.077 161 L CA 1.951 56.719 54.840 -0.120 0.000 0.747 161 L CB -0.504 41.513 42.059 -0.070 0.000 0.896 161 L HN 0.125 nan 8.230 nan 0.000 0.432 162 Q N -0.674 119.107 119.800 -0.031 0.000 2.137 162 Q HA -0.129 4.211 4.340 0.001 0.000 0.198 162 Q C 2.103 178.089 176.000 -0.023 0.000 0.960 162 Q CA 1.390 57.184 55.803 -0.016 0.000 0.847 162 Q CB -0.074 28.666 28.738 0.003 0.000 0.915 162 Q HN 0.296 nan 8.270 nan 0.000 0.448 163 K N -0.369 120.016 120.400 -0.025 0.000 2.103 163 K HA -0.094 4.227 4.320 0.001 0.000 0.207 163 K C 2.028 178.615 176.600 -0.022 0.000 1.048 163 K CA 1.240 57.514 56.287 -0.022 0.000 0.930 163 K CB -0.608 31.877 32.500 -0.026 0.000 0.716 163 K HN 0.156 nan 8.250 nan 0.000 0.444 164 V N 2.278 122.176 119.914 -0.027 0.000 2.261 164 V HA -0.251 3.870 4.120 0.001 0.000 0.246 164 V C 2.423 178.481 176.094 -0.060 0.000 1.047 164 V CA 1.413 63.703 62.300 -0.017 0.000 1.015 164 V CB -0.396 31.424 31.823 -0.004 0.000 0.642 164 V HN 0.146 nan 8.190 nan 0.000 0.446 165 I N 0.396 120.919 120.570 -0.078 0.000 2.091 165 I HA -0.254 3.917 4.170 0.001 0.000 0.239 165 I C 2.372 178.459 176.117 -0.049 0.000 1.061 165 I CA 1.934 63.189 61.300 -0.075 0.000 1.317 165 I CB -1.623 36.349 38.000 -0.046 0.000 1.031 165 I HN 0.337 nan 8.210 nan 0.000 0.401 166 D N 0.950 121.331 120.400 -0.032 0.000 2.126 166 D HA -0.185 4.456 4.640 0.001 0.000 0.190 166 D C 2.180 178.466 176.300 -0.023 0.000 1.001 166 D CA 2.177 56.163 54.000 -0.023 0.000 0.841 166 D CB -0.642 40.149 40.800 -0.015 0.000 0.949 166 D HN 0.302 nan 8.370 nan 0.000 0.446 167 T N 1.153 115.696 114.554 -0.019 0.000 2.720 167 T HA -0.110 4.241 4.350 0.001 0.000 0.268 167 T C 2.207 176.897 174.700 -0.017 0.000 1.037 167 T CA 0.704 62.797 62.100 -0.012 0.000 1.144 167 T CB -0.293 68.575 68.868 -0.000 0.000 0.864 167 T HN 0.192 nan 8.240 nan 0.000 0.444 168 I N 0.411 120.964 120.570 -0.028 0.000 2.264 168 I HA -0.206 3.965 4.170 0.001 0.000 0.248 168 I C 2.501 178.593 176.117 -0.040 0.000 1.111 168 I CA 1.407 62.684 61.300 -0.038 0.000 1.382 168 I CB -0.281 37.679 38.000 -0.066 0.000 1.060 168 I HN 0.214 nan 8.210 nan 0.000 0.418 169 K N 0.472 120.849 120.400 -0.039 0.000 1.991 169 K HA -0.128 4.192 4.320 0.001 0.000 0.207 169 K C 2.259 178.842 176.600 -0.029 0.000 1.045 169 K CA 2.099 58.364 56.287 -0.036 0.000 0.937 169 K CB -0.452 32.028 32.500 -0.034 0.000 0.720 169 K HN 0.423 nan 8.250 nan 0.000 0.438 170 T N 0.018 114.557 114.554 -0.024 0.000 2.652 170 T HA -0.190 4.161 4.350 0.001 0.000 0.267 170 T C 0.380 175.069 174.700 -0.020 0.000 1.039 170 T CA 1.469 63.557 62.100 -0.020 0.000 1.153 170 T CB -0.558 68.301 68.868 -0.015 0.000 0.863 170 T HN 0.384 nan 8.240 nan 0.000 0.428 171 N N 0.477 119.165 118.700 -0.020 0.000 2.655 171 N HA 0.371 5.112 4.740 0.001 0.000 0.277 171 N C -2.598 172.899 175.510 -0.021 0.000 1.177 171 N CA -1.684 51.354 53.050 -0.020 0.000 0.882 171 N CB 1.675 40.153 38.487 -0.014 0.000 1.481 171 N HN -0.012 nan 8.380 nan 0.000 0.547 172 P HA -0.021 nan 4.420 nan 0.000 0.236 172 P C -0.213 177.057 177.300 -0.051 0.000 1.177 172 P CA 0.683 63.755 63.100 -0.047 0.000 0.773 172 P CB 0.466 32.124 31.700 -0.071 0.000 0.878 173 D N 0.063 120.442 120.400 -0.036 0.000 2.317 173 D HA -0.059 4.582 4.640 0.001 0.000 0.211 173 D C 0.518 176.824 176.300 0.011 0.000 0.966 173 D CA 0.728 54.715 54.000 -0.022 0.000 0.876 173 D CB -0.452 40.339 40.800 -0.015 0.000 0.927 173 D HN 0.164 nan 8.370 nan 0.000 0.519 174 D N 0.633 121.040 120.400 0.010 0.000 2.533 174 D HA -0.069 4.571 4.640 0.001 0.000 0.236 174 D C 0.605 176.934 176.300 0.048 0.000 1.137 174 D CA 0.350 54.364 54.000 0.022 0.000 0.867 174 D CB 0.543 41.352 40.800 0.016 0.000 1.170 174 D HN -0.002 nan 8.370 nan 0.000 0.474 175 R N 2.682 123.208 120.500 0.043 0.000 2.552 175 R HA 0.207 4.547 4.340 0.001 0.000 0.314 175 R C 0.343 176.657 176.300 0.024 0.000 1.041 175 R CA -0.183 55.949 56.100 0.053 0.000 1.076 175 R CB 0.534 30.860 30.300 0.042 0.000 1.290 175 R HN 0.076 nan 8.270 nan 0.000 0.563 176 R N 0.477 120.988 120.500 0.018 0.000 2.652 176 R HA 0.282 4.622 4.340 0.001 0.000 0.372 176 R C -0.333 175.970 176.300 0.005 0.000 1.104 176 R CA -0.047 56.052 56.100 -0.002 0.000 1.072 176 R CB 0.310 30.603 30.300 -0.011 0.000 1.367 176 R HN 0.089 nan 8.270 nan 0.000 0.577 177 I N 1.834 122.427 120.570 0.038 0.000 2.278 177 I HA 0.193 4.364 4.170 0.001 0.000 0.300 177 I C -0.198 175.947 176.117 0.047 0.000 1.174 177 I CA 0.420 61.768 61.300 0.080 0.000 1.347 177 I CB -0.078 38.021 38.000 0.166 0.000 1.473 177 I HN 0.029 nan 8.210 nan 0.000 0.595 178 I N 5.601 126.167 120.570 -0.006 0.000 2.730 178 I HA 0.449 4.619 4.170 0.001 0.000 0.298 178 I C -0.401 175.662 176.117 -0.091 0.000 1.089 178 I CA -0.671 60.585 61.300 -0.074 0.000 1.041 178 I CB 2.641 40.583 38.000 -0.097 0.000 1.235 178 I HN 0.364 nan 8.210 nan 0.000 0.423 179 M N 5.313 124.839 119.600 -0.123 0.000 2.053 179 M HA 0.305 4.785 4.480 0.001 0.000 0.297 179 M C -1.348 174.891 176.300 -0.102 0.000 0.921 179 M CA -0.353 54.855 55.300 -0.153 0.000 0.918 179 M CB 1.638 34.113 32.600 -0.207 0.000 1.499 179 M HN 0.651 nan 8.290 nan 0.000 0.422 180 C N 2.987 122.210 119.300 -0.128 0.000 2.303 180 C HA 0.789 5.249 4.460 0.001 0.000 0.326 180 C C 1.207 176.251 174.990 0.090 0.000 1.285 180 C CA -0.087 58.909 59.018 -0.037 0.000 1.675 180 C CB 0.571 28.236 27.740 -0.125 0.000 2.289 180 C HN 0.984 nan 8.230 nan 0.000 0.512 181 A N 5.294 128.254 122.820 0.233 0.000 2.252 181 A HA 0.213 4.534 4.320 0.001 0.000 0.213 181 A C 0.769 178.503 177.584 0.251 0.000 1.188 181 A CA -0.263 51.919 52.037 0.243 0.000 0.863 181 A CB -0.116 18.933 19.000 0.082 0.000 0.893 181 A HN 0.921 nan 8.150 nan 0.000 0.495 182 W N 2.383 123.759 121.300 0.127 0.000 2.546 182 W HA 0.263 4.924 4.660 0.001 0.000 0.323 182 W C -0.837 175.804 176.519 0.203 0.000 1.272 182 W CA -0.150 57.264 57.345 0.115 0.000 1.404 182 W CB 0.305 29.811 29.460 0.078 0.000 1.411 182 W HN 0.224 nan 8.180 nan 0.000 0.480 183 N N 7.885 126.463 118.700 -0.203 0.000 2.626 183 N HA 0.189 4.929 4.740 0.001 0.000 0.249 183 N C -1.954 173.360 175.510 -0.327 0.000 1.021 183 N CA -1.717 51.246 53.050 -0.145 0.000 0.886 183 N CB 1.675 39.974 38.487 -0.313 0.000 1.149 183 N HN 0.073 nan 8.380 nan 0.000 0.517 184 P HA -0.177 nan 4.420 nan 0.000 0.217 184 P C 1.289 178.510 177.300 -0.132 0.000 1.148 184 P CA 1.162 64.162 63.100 -0.167 0.000 0.834 184 P CB 0.377 32.090 31.700 0.022 0.000 0.783 185 R N -0.203 120.230 120.500 -0.112 0.000 2.062 185 R HA -0.099 4.242 4.340 0.001 0.000 0.229 185 R C 1.267 177.504 176.300 -0.105 0.000 1.128 185 R CA 1.593 57.642 56.100 -0.086 0.000 0.960 185 R CB -0.490 29.767 30.300 -0.072 0.000 0.855 185 R HN 0.075 nan 8.270 nan 0.000 0.432 186 D N 0.655 120.957 120.400 -0.164 0.000 2.347 186 D HA -0.083 4.557 4.640 0.001 0.000 0.215 186 D C 1.753 177.956 176.300 -0.161 0.000 0.976 186 D CA 0.266 54.173 54.000 -0.156 0.000 0.884 186 D CB 0.086 40.766 40.800 -0.200 0.000 0.915 186 D HN 0.126 nan 8.370 nan 0.000 0.526 187 L N 1.034 122.130 121.223 -0.211 0.000 2.013 187 L HA -0.147 4.194 4.340 0.001 0.000 0.212 187 L C -0.674 176.153 176.870 -0.072 0.000 1.073 187 L CA 1.989 56.700 54.840 -0.215 0.000 0.753 187 L CB -1.601 40.274 42.059 -0.307 0.000 0.890 187 L HN 0.058 nan 8.230 nan 0.000 0.432 188 P HA -0.081 nan 4.420 nan 0.000 0.230 188 P C 1.401 178.807 177.300 0.175 0.000 1.158 188 P CA 1.077 64.207 63.100 0.050 0.000 0.769 188 P CB 0.052 31.763 31.700 0.018 0.000 0.807 189 L N -2.993 118.316 121.223 0.144 0.000 2.640 189 L HA 0.244 4.585 4.340 0.001 0.000 0.230 189 L C 0.988 177.862 176.870 0.007 0.000 1.123 189 L CA -0.071 54.923 54.840 0.257 0.000 0.900 189 L CB -0.259 41.860 42.059 0.100 0.000 1.146 189 L HN 0.017 nan 8.230 nan 0.000 0.484 190 M N -0.556 119.036 119.600 -0.013 0.000 2.367 190 M HA 0.309 4.790 4.480 0.001 0.000 0.339 190 M C 1.281 177.561 176.300 -0.033 0.000 1.177 190 M CA -0.192 55.047 55.300 -0.102 0.000 1.068 190 M CB 2.015 34.570 32.600 -0.075 0.000 1.602 190 M HN 0.029 nan 8.290 nan 0.000 0.457 191 A N 2.889 125.658 122.820 -0.085 0.000 1.969 191 A HA 0.120 4.440 4.320 0.001 0.000 0.218 191 A C 0.388 178.003 177.584 0.052 0.000 1.169 191 A CA 1.240 53.259 52.037 -0.030 0.000 0.635 191 A CB 0.171 19.136 19.000 -0.058 0.000 0.810 191 A HN 0.578 nan 8.150 nan 0.000 0.445 192 L N 0.227 121.503 121.223 0.088 0.000 2.580 192 L HA 0.386 4.726 4.340 0.001 0.000 0.266 192 L C -2.654 174.296 176.870 0.133 0.000 0.955 192 L CA -1.777 53.121 54.840 0.097 0.000 0.886 192 L CB 2.136 44.213 42.059 0.030 0.000 1.263 192 L HN -0.043 nan 8.230 nan 0.000 0.406 193 P HA 0.121 nan 4.420 nan 0.000 0.262 193 P C -2.580 174.842 177.300 0.202 0.000 1.182 193 P CA -0.669 62.477 63.100 0.078 0.000 0.761 193 P CB -0.309 31.460 31.700 0.116 0.000 0.795 194 P HA 0.004 nan 4.420 nan 0.000 0.266 194 P C 0.417 177.958 177.300 0.401 0.000 1.195 194 P CA -0.060 63.176 63.100 0.227 0.000 0.768 194 P CB 0.651 32.265 31.700 -0.143 0.000 0.838 195 C N 1.297 120.809 119.300 0.353 0.000 2.512 195 C HA 0.035 4.495 4.460 0.001 0.000 0.276 195 C C 1.115 176.291 174.990 0.310 0.000 1.368 195 C CA 0.346 59.509 59.018 0.243 0.000 1.755 195 C CB -1.317 26.474 27.740 0.085 0.000 2.008 195 C HN 0.560 nan 8.230 nan 0.000 0.511 196 H N 0.456 119.842 119.070 0.528 0.000 2.872 196 H HA 0.379 4.936 4.556 0.001 0.000 0.273 196 H C 0.975 176.513 175.328 0.351 0.000 1.205 196 H CA 0.141 56.456 56.048 0.446 0.000 1.342 196 H CB 0.218 30.388 29.762 0.679 0.000 1.469 196 H HN 0.330 nan 8.280 nan 0.000 0.487 197 A N 4.251 127.328 122.820 0.428 0.000 1.842 197 A HA -0.024 4.297 4.320 0.001 0.000 0.217 197 A C 0.679 178.419 177.584 0.260 0.000 1.206 197 A CA 1.887 54.118 52.037 0.324 0.000 0.630 197 A CB -0.150 18.989 19.000 0.233 0.000 0.839 197 A HN 0.604 nan 8.150 nan 0.000 0.447 198 L N -5.465 115.872 121.223 0.189 0.000 2.838 198 L HA 0.653 4.994 4.340 0.001 0.000 0.266 198 L C -0.679 176.183 176.870 -0.014 0.000 1.040 198 L CA -1.102 53.786 54.840 0.080 0.000 0.906 198 L CB 1.161 43.219 42.059 -0.003 0.000 1.501 198 L HN 0.608 nan 8.230 nan 0.000 0.407 199 C N -0.893 118.339 119.300 -0.113 0.000 2.802 199 C HA 0.893 5.354 4.460 0.001 0.000 0.307 199 C C -0.738 174.028 174.990 -0.373 0.000 1.222 199 C CA -0.415 58.441 59.018 -0.271 0.000 1.580 199 C CB 1.745 29.284 27.740 -0.334 0.000 2.119 199 C HN 1.067 nan 8.230 nan 0.000 0.479 200 Q N 0.774 120.304 119.800 -0.450 0.000 2.304 200 Q HA 0.600 4.940 4.340 0.001 0.000 0.270 200 Q C -1.977 173.754 176.000 -0.449 0.000 1.035 200 Q CA -0.315 55.269 55.803 -0.366 0.000 0.781 200 Q CB 1.684 30.310 28.738 -0.186 0.000 1.261 200 Q HN 0.757 nan 8.270 nan 0.000 0.444 201 F N 2.782 122.759 119.950 0.045 0.000 2.420 201 F HA 0.355 4.882 4.527 0.001 0.000 0.342 201 F C -0.328 175.552 175.800 0.135 0.000 1.113 201 F CA -0.582 57.466 58.000 0.080 0.000 1.059 201 F CB 0.765 39.793 39.000 0.046 0.000 1.128 201 F HN 0.446 nan 8.300 nan 0.000 0.475 202 Y N 2.683 123.081 120.300 0.163 0.000 2.446 202 Y HA 0.783 5.333 4.550 0.001 0.000 0.338 202 Y C -1.388 174.560 175.900 0.080 0.000 1.055 202 Y CA -1.402 56.747 58.100 0.081 0.000 1.101 202 Y CB 1.587 40.067 38.460 0.033 0.000 1.221 202 Y HN 0.329 nan 8.280 nan 0.000 0.460 203 V N 5.842 125.474 119.914 -0.471 0.000 2.686 203 V HA 0.743 4.864 4.120 0.001 0.000 0.306 203 V C -1.344 174.366 176.094 -0.639 0.000 1.065 203 V CA -0.876 61.175 62.300 -0.416 0.000 0.894 203 V CB 1.597 33.309 31.823 -0.185 0.000 1.004 203 V HN 0.657 nan 8.190 nan 0.000 0.424 204 V N 4.625 124.281 119.914 -0.430 0.000 2.966 204 V HA 0.469 4.590 4.120 0.001 0.000 0.288 204 V C -0.683 175.323 176.094 -0.147 0.000 1.380 204 V CA -0.559 61.554 62.300 -0.312 0.000 0.966 204 V CB 2.168 33.764 31.823 -0.378 0.000 1.115 204 V HN 0.980 nan 8.190 nan 0.000 0.436 205 N N 3.819 122.462 118.700 -0.095 0.000 2.725 205 N HA -0.170 4.570 4.740 0.001 0.000 0.251 205 N C 0.607 176.086 175.510 -0.052 0.000 1.031 205 N CA 1.369 54.386 53.050 -0.055 0.000 0.720 205 N CB -1.313 37.154 38.487 -0.032 0.000 0.930 205 N HN 1.277 nan 8.380 nan 0.000 0.543 206 S N -2.484 113.178 115.700 -0.063 0.000 3.358 206 S HA -0.253 4.217 4.470 0.001 0.000 0.309 206 S C 0.254 174.823 174.600 -0.050 0.000 1.247 206 S CA 1.576 59.744 58.200 -0.053 0.000 0.961 206 S CB -0.692 62.487 63.200 -0.035 0.000 1.074 206 S HN 0.682 nan 8.310 nan 0.000 0.625 207 E N -0.529 119.634 120.200 -0.063 0.000 2.249 207 E HA 0.691 5.042 4.350 0.001 0.000 0.263 207 E C -0.672 175.897 176.600 -0.052 0.000 0.950 207 E CA -0.966 55.406 56.400 -0.046 0.000 0.827 207 E CB 1.388 31.073 29.700 -0.025 0.000 1.220 207 E HN 0.121 nan 8.360 nan 0.000 0.411 208 L N 0.840 122.052 121.223 -0.019 0.000 2.356 208 L HA 0.437 4.778 4.340 0.001 0.000 0.277 208 L C -1.149 175.782 176.870 0.102 0.000 0.996 208 L CA -0.090 54.766 54.840 0.026 0.000 0.822 208 L CB 1.859 43.919 42.059 0.002 0.000 1.256 208 L HN 0.369 nan 8.230 nan 0.000 0.413 209 S N 3.017 118.839 115.700 0.202 0.000 2.600 209 S HA 0.764 5.234 4.470 0.001 0.000 0.300 209 S C -1.465 173.324 174.600 0.315 0.000 1.087 209 S CA -0.575 57.772 58.200 0.245 0.000 0.965 209 S CB 1.750 65.116 63.200 0.276 0.000 1.089 209 S HN 0.820 nan 8.310 nan 0.000 0.496 210 C N 2.129 121.591 119.300 0.271 0.000 2.686 210 C HA 0.718 5.179 4.460 0.001 0.000 0.318 210 C C -1.208 173.780 174.990 -0.004 0.000 1.160 210 C CA -0.314 58.815 59.018 0.184 0.000 1.396 210 C CB 1.126 29.116 27.740 0.417 0.000 1.924 210 C HN 0.987 nan 8.230 nan 0.000 0.471 211 Q N 3.768 123.456 119.800 -0.187 0.000 2.340 211 Q HA 0.739 5.080 4.340 0.001 0.000 0.268 211 Q C -1.650 174.186 176.000 -0.273 0.000 1.031 211 Q CA -0.621 55.006 55.803 -0.292 0.000 0.804 211 Q CB 1.818 30.410 28.738 -0.243 0.000 1.286 211 Q HN 0.804 nan 8.270 nan 0.000 0.448 212 L N 3.945 124.990 121.223 -0.297 0.000 2.346 212 L HA 0.533 4.874 4.340 0.001 0.000 0.274 212 L C -2.026 174.749 176.870 -0.158 0.000 1.007 212 L CA -0.551 54.147 54.840 -0.237 0.000 0.818 212 L CB 1.603 43.505 42.059 -0.261 0.000 1.284 212 L HN 0.730 nan 8.230 nan 0.000 0.424 213 Y N 3.642 123.842 120.300 -0.166 0.000 2.331 213 Y HA 0.502 5.053 4.550 0.001 0.000 0.338 213 Y C -0.551 175.346 175.900 -0.006 0.000 0.976 213 Y CA -0.113 57.911 58.100 -0.125 0.000 1.137 213 Y CB 1.134 39.519 38.460 -0.126 0.000 1.172 213 Y HN 0.737 nan 8.280 nan 0.000 0.478 214 Q N 6.728 126.195 119.800 -0.556 0.000 2.381 214 Q HA 0.262 4.603 4.340 0.001 0.000 0.263 214 Q C 0.712 176.508 176.000 -0.339 0.000 1.030 214 Q CA -0.712 55.002 55.803 -0.147 0.000 0.772 214 Q CB 0.990 29.771 28.738 0.073 0.000 1.232 214 Q HN 0.985 nan 8.270 nan 0.000 0.476 215 R N 1.251 121.733 120.500 -0.030 0.000 2.103 215 R HA -0.044 4.297 4.340 0.001 0.000 0.242 215 R C 0.627 176.973 176.300 0.078 0.000 1.142 215 R CA 1.240 57.386 56.100 0.077 0.000 0.960 215 R CB -0.082 30.297 30.300 0.131 0.000 0.858 215 R HN 0.290 nan 8.270 nan 0.000 0.439 216 S N -0.635 115.139 115.700 0.122 0.000 2.541 216 S HA 0.668 5.139 4.470 0.001 0.000 0.280 216 S C -1.052 173.662 174.600 0.190 0.000 1.112 216 S CA -0.300 58.014 58.200 0.189 0.000 0.925 216 S CB 2.189 65.517 63.200 0.213 0.000 1.067 216 S HN 0.518 nan 8.310 nan 0.000 0.479 217 G N 2.279 111.175 108.800 0.161 0.000 2.739 217 G HA2 0.377 4.337 3.960 0.001 0.000 0.292 217 G HA3 0.377 4.337 3.960 0.001 0.000 0.292 217 G C -1.841 172.881 174.900 -0.296 0.000 1.444 217 G CA -0.538 44.599 45.100 0.061 0.000 1.144 217 G HN 0.622 nan 8.290 nan 0.000 0.550 218 D N 3.036 123.282 120.400 -0.256 0.000 2.365 218 D HA 0.211 4.852 4.640 0.001 0.000 0.237 218 D C 0.334 176.567 176.300 -0.113 0.000 1.190 218 D CA -0.571 53.174 54.000 -0.424 0.000 0.867 218 D CB 0.966 41.681 40.800 -0.143 0.000 1.050 218 D HN 0.143 nan 8.370 nan 0.000 0.491 219 M N 3.694 123.216 119.600 -0.131 0.000 2.685 219 M HA 0.149 4.629 4.480 0.001 0.000 0.344 219 M C 1.209 177.610 176.300 0.168 0.000 1.754 219 M CA 0.863 56.189 55.300 0.043 0.000 1.263 219 M CB -0.346 32.206 32.600 -0.081 0.000 2.042 219 M HN 0.737 nan 8.290 nan 0.000 0.459 220 G N 2.061 111.057 108.800 0.327 0.000 2.784 220 G HA2 -0.251 3.710 3.960 0.001 0.000 0.204 220 G HA3 -0.251 3.710 3.960 0.001 0.000 0.204 220 G C 0.639 175.663 174.900 0.206 0.000 1.300 220 G CA 0.004 45.286 45.100 0.303 0.000 0.863 220 G HN 1.230 nan 8.290 nan 0.000 0.541 221 L N 0.850 122.181 121.223 0.180 0.000 2.660 221 L HA 0.738 5.079 4.340 0.001 0.000 0.238 221 L C 2.017 178.962 176.870 0.127 0.000 1.161 221 L CA 2.243 57.178 54.840 0.157 0.000 0.937 221 L CB -1.159 nan 42.059 nan 0.000 1.122 221 L HN 2.162 nan 8.230 nan 0.000 0.435 222 G N -3.456 105.442 108.800 0.163 0.000 3.989 222 G HA2 0.006 3.966 3.960 0.001 0.000 0.183 222 G HA3 0.006 3.966 3.960 0.001 0.000 0.183 222 G C 0.916 175.985 174.900 0.283 0.000 0.892 222 G CA 0.711 45.920 45.100 0.182 0.000 0.914 222 G HN 0.094 nan 8.290 nan 0.000 0.347 223 V N 2.564 122.640 119.914 0.269 0.000 2.250 223 V HA -0.172 3.949 4.120 0.001 0.000 0.253 223 V C 0.403 176.639 176.094 0.237 0.000 1.065 223 V CA 3.218 65.706 62.300 0.313 0.000 1.039 223 V CB -1.084 30.975 31.823 0.394 0.000 0.647 223 V HN 0.316 nan 8.190 nan 0.000 0.446 224 P HA -0.208 nan 4.420 nan 0.000 0.216 224 P C 1.701 179.058 177.300 0.095 0.000 1.153 224 P CA 1.617 64.724 63.100 0.013 0.000 0.858 224 P CB -0.165 31.511 31.700 -0.041 0.000 0.789 225 F N 0.994 120.988 119.950 0.073 0.000 2.065 225 F HA -0.290 4.238 4.527 0.001 0.000 0.298 225 F C 1.783 177.637 175.800 0.091 0.000 1.112 225 F CA 1.980 60.038 58.000 0.097 0.000 1.212 225 F CB -1.067 38.011 39.000 0.131 0.000 0.975 225 F HN -0.084 nan 8.300 nan 0.000 0.476 226 N N 0.656 119.562 118.700 0.344 0.000 2.043 226 N HA -0.230 4.511 4.740 0.001 0.000 0.193 226 N C 1.986 177.514 175.510 0.029 0.000 1.037 226 N CA 1.836 55.063 53.050 0.294 0.000 0.851 226 N CB -0.429 38.323 38.487 0.442 0.000 1.027 226 N HN 0.294 nan 8.380 nan 0.000 0.422 227 I N 1.294 121.806 120.570 -0.097 0.000 2.145 227 I HA -0.329 3.841 4.170 0.001 0.000 0.244 227 I C 2.486 178.319 176.117 -0.473 0.000 1.075 227 I CA 1.289 62.421 61.300 -0.280 0.000 1.332 227 I CB -0.418 37.409 38.000 -0.289 0.000 1.033 227 I HN 0.246 nan 8.210 nan 0.000 0.410 228 A N -0.871 121.765 122.820 -0.307 0.000 1.968 228 A HA -0.158 4.162 4.320 0.001 0.000 0.217 228 A C 2.448 179.935 177.584 -0.160 0.000 1.169 228 A CA 1.755 53.665 52.037 -0.211 0.000 0.638 228 A CB -0.544 18.476 19.000 0.033 0.000 0.812 228 A HN 0.355 nan 8.150 nan 0.000 0.446 229 S N -1.814 113.709 115.700 -0.296 0.000 2.368 229 S HA -0.124 4.347 4.470 0.001 0.000 0.224 229 S C 1.710 176.095 174.600 -0.358 0.000 1.029 229 S CA 1.292 59.275 58.200 -0.363 0.000 0.988 229 S CB -0.405 62.562 63.200 -0.389 0.000 0.838 229 S HN 0.651 nan 8.310 nan 0.000 0.462 230 Y N 0.761 120.892 120.300 -0.281 0.000 2.517 230 Y HA 0.349 4.899 4.550 0.001 0.000 0.281 230 Y C 2.264 177.904 175.900 -0.432 0.000 1.125 230 Y CA 0.400 58.340 58.100 -0.266 0.000 1.283 230 Y CB -0.227 38.111 38.460 -0.203 0.000 1.042 230 Y HN 0.326 nan 8.280 nan 0.000 0.547 231 A N -0.736 121.762 122.820 -0.536 0.000 2.067 231 A HA -0.055 4.265 4.320 0.001 0.000 0.217 231 A C 1.982 179.586 177.584 0.033 0.000 1.156 231 A CA 0.849 52.620 52.037 -0.444 0.000 0.683 231 A CB -0.568 17.906 19.000 -0.875 0.000 0.808 231 A HN 0.393 nan 8.150 nan 0.000 0.455 232 L N -0.717 120.562 121.223 0.093 0.000 2.023 232 L HA 0.002 4.343 4.340 0.001 0.000 0.205 232 L C 2.152 179.061 176.870 0.065 0.000 1.073 232 L CA 1.774 56.727 54.840 0.188 0.000 0.745 232 L CB -0.684 41.355 42.059 -0.033 0.000 0.900 232 L HN 0.308 nan 8.230 nan 0.000 0.435 233 L N -0.704 120.520 121.223 0.002 0.000 2.079 233 L HA -0.201 4.140 4.340 0.001 0.000 0.210 233 L C 2.259 179.187 176.870 0.098 0.000 1.081 233 L CA 2.427 57.297 54.840 0.049 0.000 0.752 233 L CB -1.127 41.001 42.059 0.115 0.000 0.896 233 L HN 0.365 nan 8.230 nan 0.000 0.433 234 T N -1.517 113.133 114.554 0.161 0.000 2.708 234 T HA -0.216 4.135 4.350 0.001 0.000 0.266 234 T C 1.694 176.420 174.700 0.044 0.000 1.037 234 T CA 1.944 64.124 62.100 0.133 0.000 1.146 234 T CB -0.526 68.428 68.868 0.144 0.000 0.865 234 T HN 0.349 nan 8.240 nan 0.000 0.435 235 Y N 1.205 121.544 120.300 0.065 0.000 2.165 235 Y HA -0.097 4.453 4.550 0.001 0.000 0.286 235 Y C 2.535 178.492 175.900 0.094 0.000 1.155 235 Y CA 1.285 59.443 58.100 0.097 0.000 1.164 235 Y CB -0.457 38.087 38.460 0.140 0.000 0.978 235 Y HN 0.179 nan 8.280 nan 0.000 0.513 236 M N -1.220 118.464 119.600 0.140 0.000 2.132 236 M HA -0.222 4.259 4.480 0.001 0.000 0.263 236 M C 1.797 178.233 176.300 0.226 0.000 1.065 236 M CA 1.225 56.534 55.300 0.015 0.000 1.122 236 M CB -0.322 32.130 32.600 -0.246 0.000 1.365 236 M HN 0.184 nan 8.290 nan 0.000 0.411 237 I N 0.706 121.320 120.570 0.072 0.000 2.202 237 I HA -0.182 3.988 4.170 0.001 0.000 0.242 237 I C 2.787 178.917 176.117 0.022 0.000 1.091 237 I CA 1.565 62.853 61.300 -0.020 0.000 1.368 237 I CB -1.756 36.068 38.000 -0.294 0.000 1.058 237 I HN 0.213 nan 8.210 nan 0.000 0.410 238 A N 0.120 122.953 122.820 0.021 0.000 1.948 238 A HA -0.308 4.013 4.320 0.001 0.000 0.220 238 A C 2.305 179.947 177.584 0.098 0.000 1.177 238 A CA 2.289 54.339 52.037 0.022 0.000 0.636 238 A CB -1.173 17.811 19.000 -0.028 0.000 0.815 238 A HN 0.565 nan 8.150 nan 0.000 0.449 239 H N -0.426 118.715 119.070 0.118 0.000 2.357 239 H HA -0.031 4.526 4.556 0.001 0.000 0.301 239 H C 1.556 176.959 175.328 0.124 0.000 1.082 239 H CA 1.770 57.921 56.048 0.172 0.000 1.342 239 H CB -0.019 29.957 29.762 0.355 0.000 1.389 239 H HN 0.352 nan 8.280 nan 0.000 0.511 240 I N 0.573 121.236 120.570 0.155 0.000 3.111 240 I HA -0.084 4.087 4.170 0.001 0.000 0.272 240 I C 1.442 177.538 176.117 -0.035 0.000 1.268 240 I CA 1.346 62.666 61.300 0.033 0.000 1.467 240 I CB -1.174 36.892 38.000 0.110 0.000 1.087 240 I HN 0.484 nan 8.210 nan 0.000 0.467 241 T N -2.822 111.713 114.554 -0.032 0.000 3.182 241 T HA 0.363 4.714 4.350 0.001 0.000 0.277 241 T C 1.359 176.026 174.700 -0.055 0.000 1.013 241 T CA 0.178 62.249 62.100 -0.049 0.000 0.900 241 T CB 0.078 68.915 68.868 -0.053 0.000 1.098 241 T HN 0.389 nan 8.240 nan 0.000 0.543 242 G N 1.679 110.436 108.800 -0.072 0.000 2.337 242 G HA2 -0.238 3.723 3.960 0.001 0.000 0.290 242 G HA3 -0.238 3.723 3.960 0.001 0.000 0.290 242 G C -0.102 174.774 174.900 -0.040 0.000 1.003 242 G CA 0.649 45.708 45.100 -0.067 0.000 0.825 242 G HN 0.671 nan 8.290 nan 0.000 0.509 243 L N -0.872 120.333 121.223 -0.030 0.000 2.334 243 L HA 0.509 4.849 4.340 0.001 0.000 0.273 243 L C 0.724 177.582 176.870 -0.019 0.000 1.013 243 L CA -1.096 53.726 54.840 -0.029 0.000 0.816 243 L CB 1.786 43.819 42.059 -0.042 0.000 1.278 243 L HN 0.109 nan 8.230 nan 0.000 0.431 244 K N 3.189 123.576 120.400 -0.022 0.000 2.276 244 K HA 0.312 4.632 4.320 0.001 0.000 0.283 244 K C -2.421 174.141 176.600 -0.063 0.000 1.044 244 K CA -1.491 54.781 56.287 -0.024 0.000 0.944 244 K CB 1.130 33.624 32.500 -0.009 0.000 1.012 244 K HN 0.159 nan 8.250 nan 0.000 0.472 245 P HA -0.020 nan 4.420 nan 0.000 0.264 245 P C -0.306 176.930 177.300 -0.106 0.000 1.193 245 P CA 0.074 63.042 63.100 -0.221 0.000 0.763 245 P CB 1.275 32.613 31.700 -0.604 0.000 0.810 246 G N 2.587 111.362 108.800 -0.040 0.000 2.543 246 G HA2 0.159 4.119 3.960 0.001 0.000 0.221 246 G HA3 0.159 4.119 3.960 0.001 0.000 0.221 246 G C -0.641 174.287 174.900 0.048 0.000 1.902 246 G CA 0.180 45.291 45.100 0.018 0.000 0.838 246 G HN 0.430 nan 8.290 nan 0.000 0.650 247 D N -1.662 118.795 120.400 0.095 0.000 2.523 247 D HA 0.547 5.188 4.640 0.001 0.000 0.236 247 D C -1.715 174.703 176.300 0.197 0.000 1.094 247 D CA -0.389 53.684 54.000 0.121 0.000 0.942 247 D CB 2.716 43.564 40.800 0.080 0.000 1.447 247 D HN 0.133 nan 8.370 nan 0.000 0.479 248 F N 1.713 121.701 119.950 0.064 0.000 2.500 248 F HA 0.519 5.046 4.527 0.000 0.000 0.349 248 F C -1.665 174.189 175.800 0.090 0.000 1.127 248 F CA -0.855 57.196 58.000 0.086 0.000 0.998 248 F CB 0.416 39.475 39.000 0.099 0.000 1.237 248 F HN 0.129 nan 8.300 nan 0.000 0.439 249 I N 6.103 126.333 120.570 -0.568 0.000 2.325 249 I HA 0.189 4.359 4.170 0.001 0.000 0.291 249 I C -0.035 175.581 176.117 -0.834 0.000 1.019 249 I CA -0.163 60.810 61.300 -0.545 0.000 1.302 249 I CB 0.645 38.449 38.000 -0.328 0.000 1.401 249 I HN 0.546 nan 8.210 nan 0.000 0.485 250 H N 5.571 124.214 119.070 -0.710 0.000 2.541 250 H HA 0.456 5.013 4.556 0.001 0.000 0.316 250 H C -1.046 174.115 175.328 -0.278 0.000 1.043 250 H CA -0.446 55.321 56.048 -0.468 0.000 1.232 250 H CB 0.905 30.643 29.762 -0.039 0.000 1.406 250 H HN 0.526 nan 8.280 nan 0.000 0.469 251 T N 6.891 121.112 114.554 -0.555 0.000 2.792 251 T HA 0.339 4.689 4.350 0.001 0.000 0.280 251 T C -0.110 174.137 174.700 -0.756 0.000 0.990 251 T CA -0.617 61.162 62.100 -0.535 0.000 0.960 251 T CB 0.990 69.658 68.868 -0.334 0.000 0.939 251 T HN 0.440 nan 8.240 nan 0.000 0.439 252 L N 2.254 123.090 121.223 -0.644 0.000 2.329 252 L HA 0.607 4.947 4.340 0.001 0.000 0.279 252 L C 1.372 177.901 176.870 -0.568 0.000 1.014 252 L CA -0.630 53.858 54.840 -0.585 0.000 0.814 252 L CB 1.672 43.510 42.059 -0.367 0.000 1.257 252 L HN 0.823 nan 8.230 nan 0.000 0.424 253 G N 0.793 109.271 108.800 -0.535 0.000 2.629 253 G HA2 -0.112 3.849 3.960 0.001 0.000 0.213 253 G HA3 -0.112 3.849 3.960 0.001 0.000 0.213 253 G C 0.020 174.806 174.900 -0.191 0.000 1.425 253 G CA 0.077 44.927 45.100 -0.418 0.000 0.929 253 G HN 0.596 nan 8.290 nan 0.000 0.527 254 D N 1.569 122.086 120.400 0.195 0.000 2.411 254 D HA 0.484 5.125 4.640 0.001 0.000 0.225 254 D C -0.154 176.290 176.300 0.240 0.000 1.156 254 D CA -0.324 53.867 54.000 0.318 0.000 0.874 254 D CB 0.816 41.793 40.800 0.294 0.000 1.034 254 D HN 0.256 nan 8.370 nan 0.000 0.502 255 A N 5.300 128.208 122.820 0.147 0.000 2.289 255 A HA 0.560 4.880 4.320 0.001 0.000 0.298 255 A C -0.243 177.408 177.584 0.112 0.000 1.208 255 A CA -0.456 51.616 52.037 0.058 0.000 0.845 255 A CB 0.502 19.500 19.000 -0.003 0.000 1.125 255 A HN 0.776 nan 8.150 nan 0.000 0.517 256 H N 0.214 119.276 119.070 -0.013 0.000 2.990 256 H HA 0.738 5.295 4.556 0.001 0.000 0.343 256 H C -1.367 173.926 175.328 -0.058 0.000 1.270 256 H CA -1.109 54.914 56.048 -0.043 0.000 1.118 256 H CB 1.360 31.076 29.762 -0.077 0.000 1.861 256 H HN 0.796 nan 8.280 nan 0.000 0.544 257 I N -1.279 119.312 120.570 0.034 0.000 2.586 257 I HA 0.349 4.519 4.170 0.001 0.000 0.288 257 I C -1.210 174.961 176.117 0.089 0.000 1.147 257 I CA -1.060 60.253 61.300 0.021 0.000 1.047 257 I CB 1.761 39.790 38.000 0.050 0.000 1.244 257 I HN 0.475 nan 8.210 nan 0.000 0.429 258 Y N 4.417 124.745 120.300 0.047 0.000 2.805 258 Y HA -0.002 4.549 4.550 0.001 0.000 0.337 258 Y C 1.643 177.508 175.900 -0.059 0.000 1.252 258 Y CA -0.257 57.792 58.100 -0.085 0.000 1.515 258 Y CB 0.853 39.072 38.460 -0.401 0.000 1.305 258 Y HN 0.629 nan 8.280 nan 0.000 0.600 259 L N 1.961 123.278 121.223 0.157 0.000 2.012 259 L HA -0.289 4.052 4.340 0.001 0.000 0.210 259 L C 1.573 178.486 176.870 0.072 0.000 1.073 259 L CA 1.166 56.058 54.840 0.086 0.000 0.748 259 L CB -0.425 41.667 42.059 0.055 0.000 0.891 259 L HN 0.698 nan 8.230 nan 0.000 0.431 260 N N -0.663 118.047 118.700 0.017 0.000 2.609 260 N HA -0.127 4.613 4.740 0.001 0.000 0.190 260 N C 1.088 176.738 175.510 0.233 0.000 1.157 260 N CA 0.900 53.982 53.050 0.053 0.000 0.918 260 N CB -0.280 38.194 38.487 -0.022 0.000 0.978 260 N HN 0.600 nan 8.380 nan 0.000 0.448 261 H N -1.048 118.082 119.070 0.098 0.000 2.755 261 H HA 0.288 4.845 4.556 0.001 0.000 0.273 261 H C 1.620 176.994 175.328 0.077 0.000 1.055 261 H CA -0.420 55.688 56.048 0.099 0.000 1.191 261 H CB 0.899 30.753 29.762 0.155 0.000 1.536 261 H HN 0.060 nan 8.280 nan 0.000 0.529 262 I N 1.207 121.886 120.570 0.181 0.000 2.069 262 I HA -0.288 3.882 4.170 0.001 0.000 0.237 262 I C 2.270 178.434 176.117 0.080 0.000 1.053 262 I CA 1.324 62.690 61.300 0.109 0.000 1.311 262 I CB -0.057 37.989 38.000 0.076 0.000 1.030 262 I HN 0.258 nan 8.210 nan 0.000 0.398 263 E N 0.336 120.577 120.200 0.068 0.000 2.097 263 E HA -0.199 4.151 4.350 0.001 0.000 0.196 263 E C -0.053 176.570 176.600 0.038 0.000 1.000 263 E CA 1.637 58.064 56.400 0.045 0.000 0.804 263 E CB -1.779 27.944 29.700 0.037 0.000 0.740 263 E HN 0.436 nan 8.360 nan 0.000 0.454 264 P HA -0.098 nan 4.420 nan 0.000 0.216 264 P C 1.718 179.034 177.300 0.028 0.000 1.153 264 P CA 0.934 64.047 63.100 0.023 0.000 0.848 264 P CB -0.064 31.638 31.700 0.004 0.000 0.787 265 L N -0.628 120.626 121.223 0.052 0.000 2.083 265 L HA -0.186 4.154 4.340 0.001 0.000 0.209 265 L C 2.291 179.182 176.870 0.035 0.000 1.083 265 L CA 1.613 56.486 54.840 0.055 0.000 0.752 265 L CB -0.723 41.380 42.059 0.075 0.000 0.899 265 L HN -0.017 nan 8.230 nan 0.000 0.433 266 K N 0.146 120.564 120.400 0.030 0.000 2.160 266 K HA -0.172 4.148 4.320 0.001 0.000 0.206 266 K C 1.966 178.569 176.600 0.005 0.000 1.047 266 K CA 1.278 57.575 56.287 0.017 0.000 0.930 266 K CB -0.116 32.394 32.500 0.017 0.000 0.720 266 K HN 0.338 nan 8.250 nan 0.000 0.450 267 I N 0.384 120.956 120.570 0.002 0.000 2.500 267 I HA -0.204 3.967 4.170 0.001 0.000 0.252 267 I C 2.552 178.650 176.117 -0.031 0.000 1.142 267 I CA 0.800 62.092 61.300 -0.014 0.000 1.451 267 I CB -0.118 37.874 38.000 -0.013 0.000 1.093 267 I HN 0.250 nan 8.210 nan 0.000 0.430 268 Q N 1.162 120.954 119.800 -0.013 0.000 2.291 268 Q HA -0.129 4.211 4.340 0.001 0.000 0.205 268 Q C 2.246 178.232 176.000 -0.023 0.000 0.970 268 Q CA 1.022 56.815 55.803 -0.018 0.000 0.876 268 Q CB 0.166 28.928 28.738 0.040 0.000 0.935 268 Q HN 0.538 nan 8.270 nan 0.000 0.455 269 L N 0.211 121.430 121.223 -0.007 0.000 2.217 269 L HA -0.121 4.219 4.340 0.001 0.000 0.211 269 L C 1.974 178.825 176.870 -0.032 0.000 1.107 269 L CA 0.503 55.340 54.840 -0.005 0.000 0.783 269 L CB -0.196 41.865 42.059 0.003 0.000 0.919 269 L HN 0.194 nan 8.230 nan 0.000 0.442 270 Q N 0.631 120.404 119.800 -0.045 0.000 2.482 270 Q HA 0.037 4.378 4.340 0.001 0.000 0.209 270 Q C 0.167 176.108 176.000 -0.099 0.000 0.961 270 Q CA 0.521 56.291 55.803 -0.054 0.000 0.945 270 Q CB -0.036 28.676 28.738 -0.043 0.000 1.012 270 Q HN 0.472 nan 8.270 nan 0.000 0.515 271 R N 1.059 121.463 120.500 -0.159 0.000 2.255 271 R HA 0.259 4.600 4.340 0.001 0.000 0.326 271 R C -0.448 175.739 176.300 -0.190 0.000 0.986 271 R CA -0.507 55.404 56.100 -0.315 0.000 0.847 271 R CB 0.864 30.779 30.300 -0.641 0.000 1.111 271 R HN -0.102 nan 8.270 nan 0.000 0.452 272 E N 5.030 125.179 120.200 -0.085 0.000 2.257 272 E HA 0.086 4.436 4.350 0.001 0.000 0.278 272 E C -2.063 174.570 176.600 0.054 0.000 1.049 272 E CA -1.757 54.638 56.400 -0.008 0.000 0.876 272 E CB 0.578 30.296 29.700 0.029 0.000 1.035 272 E HN 0.264 nan 8.360 nan 0.000 0.419 273 P HA 0.005 nan 4.420 nan 0.000 0.267 273 P C -0.566 176.655 177.300 -0.132 0.000 1.209 273 P CA -0.073 62.905 63.100 -0.204 0.000 0.763 273 P CB 0.597 31.910 31.700 -0.645 0.000 0.816 274 R N 3.702 124.187 120.500 -0.026 0.000 2.615 274 R HA 0.309 4.650 4.340 0.001 0.000 0.270 274 R C -2.145 174.251 176.300 0.160 0.000 1.081 274 R CA -2.150 53.967 56.100 0.028 0.000 1.154 274 R CB -1.140 29.133 30.300 -0.044 0.000 1.063 274 R HN 0.373 nan 8.270 nan 0.000 0.519 275 P HA -0.098 nan 4.420 nan 0.000 0.264 275 P C -0.261 177.140 177.300 0.168 0.000 1.179 275 P CA 0.443 63.607 63.100 0.106 0.000 0.763 275 P CB 0.198 31.929 31.700 0.052 0.000 0.806 276 F N 3.926 123.914 119.950 0.063 0.000 2.506 276 F HA 0.142 4.670 4.527 0.000 0.000 0.351 276 F C -1.205 174.610 175.800 0.026 0.000 1.136 276 F CA -1.508 56.536 58.000 0.074 0.000 1.298 276 F CB -1.085 37.918 39.000 0.005 0.000 1.145 276 F HN 0.356 nan 8.300 nan 0.000 0.593 277 P HA 0.142 nan 4.420 nan 0.000 0.310 277 P C -1.306 175.984 177.300 -0.015 0.000 1.309 277 P CA -0.279 62.837 63.100 0.025 0.000 0.753 277 P CB 0.386 31.964 31.700 -0.203 0.000 1.491 278 K N -0.342 119.976 120.400 -0.136 0.000 2.610 278 K HA 0.281 4.602 4.320 0.001 0.000 0.274 278 K C -1.499 174.955 176.600 -0.244 0.000 1.049 278 K CA -0.580 55.642 56.287 -0.109 0.000 0.945 278 K CB 0.514 32.994 32.500 -0.034 0.000 1.313 278 K HN 0.156 nan 8.250 nan 0.000 0.463 279 L N 2.737 123.738 121.223 -0.372 0.000 2.464 279 L HA 0.437 4.777 4.340 0.001 0.000 0.264 279 L C -0.609 176.127 176.870 -0.223 0.000 1.199 279 L CA 0.579 55.135 54.840 -0.474 0.000 0.818 279 L CB 0.687 42.283 42.059 -0.771 0.000 1.102 279 L HN 0.640 nan 8.230 nan 0.000 0.473 280 R N 3.667 124.085 120.500 -0.137 0.000 2.502 280 R HA 0.530 4.870 4.340 0.001 0.000 0.298 280 R C -1.476 174.787 176.300 -0.063 0.000 1.018 280 R CA -0.458 55.605 56.100 -0.060 0.000 0.899 280 R CB 0.708 30.976 30.300 -0.053 0.000 1.181 280 R HN 0.552 nan 8.270 nan 0.000 0.444 281 I N 6.277 126.803 120.570 -0.074 0.000 2.365 281 I HA 0.125 4.296 4.170 0.001 0.000 0.291 281 I C 0.617 176.637 176.117 -0.163 0.000 1.004 281 I CA -0.361 60.807 61.300 -0.221 0.000 1.311 281 I CB 0.872 38.677 38.000 -0.325 0.000 1.401 281 I HN 0.551 nan 8.210 nan 0.000 0.491 282 L N 5.010 126.112 121.223 -0.203 0.000 2.597 282 L HA 0.248 4.589 4.340 0.001 0.000 0.188 282 L C 1.288 178.112 176.870 -0.076 0.000 1.333 282 L CA 0.344 55.118 54.840 -0.109 0.000 1.543 282 L CB -0.788 41.208 42.059 -0.103 0.000 1.504 282 L HN 0.614 nan 8.230 nan 0.000 0.813 283 R N 2.486 122.932 120.500 -0.090 0.000 2.638 283 R HA -0.133 4.207 4.340 0.001 0.000 0.351 283 R C -0.141 176.144 176.300 -0.025 0.000 0.871 283 R CA -0.091 55.971 56.100 -0.062 0.000 1.091 283 R CB -0.135 30.115 30.300 -0.084 0.000 0.900 283 R HN 0.130 nan 8.270 nan 0.000 0.405 284 K N 4.574 125.003 120.400 0.047 0.000 2.366 284 K HA -0.008 4.313 4.320 0.001 0.000 0.279 284 K C -0.522 176.093 176.600 0.025 0.000 1.098 284 K CA -0.086 56.287 56.287 0.143 0.000 1.087 284 K CB 0.052 32.582 32.500 0.050 0.000 0.901 284 K HN 0.348 nan 8.250 nan 0.000 0.463 285 V N 1.505 121.429 119.914 0.017 0.000 2.863 285 V HA 0.393 4.514 4.120 0.001 0.000 0.307 285 V C 0.740 176.727 176.094 -0.178 0.000 1.061 285 V CA -0.496 61.686 62.300 -0.197 0.000 1.024 285 V CB 1.621 33.120 31.823 -0.540 0.000 1.049 285 V HN 0.729 nan 8.190 nan 0.000 0.471 286 E N 0.371 120.477 120.200 -0.158 0.000 2.132 286 E HA 0.203 4.554 4.350 0.001 0.000 0.193 286 E C 0.329 176.871 176.600 -0.096 0.000 0.951 286 E CA 0.511 56.843 56.400 -0.113 0.000 0.843 286 E CB 0.163 29.815 29.700 -0.080 0.000 0.807 286 E HN 0.580 nan 8.360 nan 0.000 0.467 287 K N 0.704 121.044 120.400 -0.100 0.000 2.210 287 K HA 0.319 4.639 4.320 0.001 0.000 0.236 287 K C 1.384 177.953 176.600 -0.052 0.000 1.016 287 K CA -0.426 55.830 56.287 -0.051 0.000 0.913 287 K CB 1.611 34.096 32.500 -0.024 0.000 1.141 287 K HN -0.029 nan 8.250 nan 0.000 0.462 288 I N 0.474 121.082 120.570 0.063 0.000 2.585 288 I HA -0.175 3.996 4.170 0.001 0.000 0.254 288 I C 0.514 176.774 176.117 0.239 0.000 1.129 288 I CA 1.237 62.670 61.300 0.223 0.000 1.455 288 I CB 0.175 38.309 38.000 0.224 0.000 1.111 288 I HN 0.534 nan 8.210 nan 0.000 0.433 289 D N 1.086 121.568 120.400 0.136 0.000 2.310 289 D HA -0.181 4.460 4.640 0.001 0.000 0.212 289 D C 1.440 177.800 176.300 0.099 0.000 0.965 289 D CA 0.816 54.894 54.000 0.130 0.000 0.879 289 D CB -0.096 40.759 40.800 0.092 0.000 0.921 289 D HN 0.373 nan 8.370 nan 0.000 0.510 290 D N 0.131 120.544 120.400 0.022 0.000 2.117 290 D HA -0.092 4.549 4.640 0.001 0.000 0.198 290 D C 0.297 176.590 176.300 -0.013 0.000 0.982 290 D CA 0.374 54.344 54.000 -0.050 0.000 0.828 290 D CB -0.357 40.340 40.800 -0.172 0.000 0.967 290 D HN 0.151 nan 8.370 nan 0.000 0.464 291 F N 1.336 121.326 119.950 0.067 0.000 2.579 291 F HA -0.032 4.495 4.527 0.000 0.000 0.397 291 F C 0.966 176.820 175.800 0.090 0.000 1.027 291 F CA 0.635 58.682 58.000 0.078 0.000 1.217 291 F CB 0.102 39.218 39.000 0.194 0.000 0.986 291 F HN -0.373 nan 8.300 nan 0.000 0.551 292 K N 1.992 122.557 120.400 0.274 0.000 2.316 292 K HA 0.626 4.947 4.320 0.001 0.000 0.251 292 K C 0.591 177.319 176.600 0.213 0.000 0.934 292 K CA -0.173 56.220 56.287 0.177 0.000 0.802 292 K CB 1.704 34.251 32.500 0.077 0.000 1.171 292 K HN 0.424 nan 8.250 nan 0.000 0.426 293 A N 2.542 125.470 122.820 0.180 0.000 1.971 293 A HA -0.255 4.066 4.320 0.001 0.000 0.222 293 A C 1.152 178.840 177.584 0.174 0.000 1.182 293 A CA 2.209 54.357 52.037 0.184 0.000 0.649 293 A CB -0.754 18.260 19.000 0.025 0.000 0.818 293 A HN 0.860 nan 8.150 nan 0.000 0.458 294 E N -0.740 119.505 120.200 0.076 0.000 2.482 294 E HA -0.091 4.260 4.350 0.001 0.000 0.200 294 E C -0.098 176.484 176.600 -0.029 0.000 1.147 294 E CA 0.824 57.241 56.400 0.029 0.000 0.912 294 E CB -0.207 29.500 29.700 0.013 0.000 0.938 294 E HN 0.603 nan 8.360 nan 0.000 0.519 295 D N -0.239 120.097 120.400 -0.106 0.000 2.474 295 D HA 0.125 4.765 4.640 0.001 0.000 0.213 295 D C -0.474 175.506 176.300 -0.533 0.000 1.120 295 D CA 0.083 53.875 54.000 -0.346 0.000 0.836 295 D CB 0.388 40.912 40.800 -0.459 0.000 1.019 295 D HN 0.119 nan 8.370 nan 0.000 0.507 296 F N 0.828 120.772 119.950 -0.011 0.000 2.492 296 F HA 0.498 5.025 4.527 0.001 0.000 0.327 296 F C 0.243 176.040 175.800 -0.005 0.000 1.079 296 F CA -0.931 57.051 58.000 -0.030 0.000 0.967 296 F CB 1.659 40.645 39.000 -0.024 0.000 1.169 296 F HN -0.406 nan 8.300 nan 0.000 0.472 297 Q N 3.366 123.238 119.800 0.120 0.000 2.961 297 Q HA 0.371 4.711 4.340 0.001 0.000 0.223 297 Q C -1.015 174.919 176.000 -0.110 0.000 0.859 297 Q CA -0.305 55.518 55.803 0.033 0.000 0.771 297 Q CB 0.827 29.567 28.738 0.004 0.000 1.389 297 Q HN 0.635 nan 8.270 nan 0.000 0.460 298 I N -0.204 120.212 120.570 -0.256 0.000 2.752 298 I HA 0.294 4.465 4.170 0.001 0.000 0.287 298 I C -0.298 175.661 176.117 -0.262 0.000 1.188 298 I CA 0.208 61.210 61.300 -0.495 0.000 1.427 298 I CB 0.614 38.036 38.000 -0.963 0.000 1.365 298 I HN 0.448 nan 8.210 nan 0.000 0.585 299 E N 3.853 123.922 120.200 -0.218 0.000 2.246 299 E HA 0.493 4.844 4.350 0.001 0.000 0.266 299 E C 0.283 176.847 176.600 -0.059 0.000 0.880 299 E CA -0.414 55.925 56.400 -0.102 0.000 0.762 299 E CB 1.871 31.528 29.700 -0.071 0.000 1.180 299 E HN 1.052 nan 8.360 nan 0.000 0.416 300 G N 2.191 110.986 108.800 -0.009 0.000 2.144 300 G HA2 -0.288 3.673 3.960 0.001 0.000 0.218 300 G HA3 -0.288 3.673 3.960 0.001 0.000 0.218 300 G C -0.425 174.533 174.900 0.097 0.000 0.988 300 G CA -0.433 44.684 45.100 0.029 0.000 0.659 300 G HN 0.510 nan 8.290 nan 0.000 0.522 301 Y N 1.667 121.911 120.300 -0.094 0.000 2.650 301 Y HA 0.480 5.030 4.550 0.001 0.000 0.342 301 Y C 0.414 176.277 175.900 -0.061 0.000 1.110 301 Y CA -0.790 57.257 58.100 -0.090 0.000 1.438 301 Y CB 0.302 38.671 38.460 -0.152 0.000 1.181 301 Y HN 0.132 nan 8.280 nan 0.000 0.526 302 N N 7.696 126.395 118.700 -0.001 0.000 2.757 302 N HA 0.320 5.060 4.740 0.001 0.000 0.296 302 N C -2.794 172.566 175.510 -0.251 0.000 1.874 302 N CA -1.742 51.218 53.050 -0.150 0.000 0.885 302 N CB 0.696 39.132 38.487 -0.086 0.000 1.242 302 N HN 0.309 nan 8.380 nan 0.000 0.488 303 P HA -0.009 nan 4.420 nan 0.000 0.273 303 P C -0.452 176.695 177.300 -0.256 0.000 1.258 303 P CA 0.360 63.270 63.100 -0.317 0.000 0.802 303 P CB 0.526 31.953 31.700 -0.454 0.000 1.040 304 H N -0.349 118.661 119.070 -0.100 0.000 2.458 304 H HA 0.309 4.865 4.556 0.001 0.000 0.330 304 H C -1.947 173.345 175.328 -0.061 0.000 1.111 304 H CA -1.672 54.337 56.048 -0.065 0.000 1.245 304 H CB 0.455 30.191 29.762 -0.042 0.000 1.456 304 H HN 0.223 nan 8.280 nan 0.000 0.488 305 P HA 0.005 nan 4.420 nan 0.000 0.264 305 P C -0.071 177.250 177.300 0.035 0.000 1.193 305 P CA 0.289 63.406 63.100 0.028 0.000 0.763 305 P CB 0.668 32.379 31.700 0.019 0.000 0.810 306 T N 0.000 114.562 114.554 0.014 0.000 3.816 306 T HA 0.000 4.351 4.350 0.001 0.000 0.228 306 T CA 0.000 62.105 62.100 0.008 0.000 1.349 306 T CB 0.000 68.869 68.868 0.002 0.000 0.612 306 T HN 0.000 nan 8.240 nan 0.000 0.658