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 3ieh_1_A DATA FIRST_RESID 4 DATA SEQUENCE RSPFESFQWK SDIFNCESTD IDNFYLLLEQ EXTRLGXVEK NLGEVGKYKV DATA SEQUENCE SLYQSPAAKS GLPSLLISAG FHGEESAGPW GLLHFLSEAS ADLFERVNLS DATA SEQUENCE LLPLVNPTGF SRGHRFNKYG ENPNRGFVFE NGKPKANEHT SVEGKLLLDH DATA SEQUENCE AQLLIAACRD GILTCHEDVL SREAYVYSFE PSQVPGRFSL DLRDTLGGYF DATA SEQUENCE PIAVDGEIDA CPVKDGLIFN HFDTSFEACL VRSGARVGAC TETPALQNFD DATA SEQUENCE QRVLANSAAX THFLALCA 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.280 176.300 -0.033 0.000 0.893 4 R CA 0.000 56.116 56.100 0.026 0.000 0.921 4 R CB 0.000 nan 30.300 nan 0.000 0.687 5 S N 3.437 119.115 115.700 -0.038 0.000 2.546 5 S HA 0.223 4.697 4.470 0.005 0.000 0.290 5 S C -0.898 173.574 174.600 -0.213 0.000 1.290 5 S CA -0.256 57.876 58.200 -0.113 0.000 1.069 5 S CB 0.861 64.030 63.200 -0.050 0.000 0.846 5 S HN 0.631 nan 8.310 nan 0.000 0.495 6 P HA 0.029 nan 4.420 nan 0.000 0.239 6 P C 0.194 176.963 177.300 -0.884 0.000 1.184 6 P CA 0.666 63.216 63.100 -0.916 0.000 0.760 6 P CB -0.090 30.361 31.700 -2.082 0.000 0.884 7 F N -0.231 119.480 119.950 -0.399 0.000 2.682 7 F HA 0.283 4.813 4.527 0.005 0.000 0.308 7 F C 1.186 176.890 175.800 -0.159 0.000 1.093 7 F CA -1.124 56.580 58.000 -0.493 0.000 1.244 7 F CB -0.194 38.568 39.000 -0.397 0.000 1.052 7 F HN -0.100 nan 8.300 nan 0.000 0.573 8 E N 1.096 121.330 120.200 0.056 0.000 2.384 8 E HA 0.101 4.454 4.350 0.005 0.000 0.266 8 E C -0.071 176.534 176.600 0.008 0.000 1.012 8 E CA -0.040 56.346 56.400 -0.024 0.000 0.901 8 E CB 0.685 30.321 29.700 -0.107 0.000 0.967 8 E HN 0.024 nan 8.360 nan 0.000 0.435 9 S N 4.124 119.730 115.700 -0.157 0.000 2.457 9 S HA 0.422 4.895 4.470 0.005 0.000 0.289 9 S C -1.253 173.077 174.600 -0.450 0.000 1.163 9 S CA -0.633 57.493 58.200 -0.122 0.000 1.078 9 S CB 0.140 63.288 63.200 -0.086 0.000 0.987 9 S HN 0.406 nan 8.310 nan 0.000 0.482 10 F N 3.138 122.946 119.950 -0.236 0.000 2.482 10 F HA 0.532 5.062 4.527 0.005 0.000 0.331 10 F C 0.311 175.665 175.800 -0.743 0.000 1.115 10 F CA -0.561 57.103 58.000 -0.560 0.000 0.955 10 F CB 1.968 40.643 39.000 -0.543 0.000 1.136 10 F HN 0.530 nan 8.300 nan 0.000 0.452 11 Q N 3.975 123.287 119.800 -0.813 0.000 2.315 11 Q HA 0.391 4.734 4.340 0.005 0.000 0.273 11 Q C -2.026 173.512 176.000 -0.770 0.000 1.053 11 Q CA -0.636 54.798 55.803 -0.615 0.000 0.817 11 Q CB 2.228 30.746 28.738 -0.367 0.000 1.326 11 Q HN 0.729 nan 8.270 nan 0.000 0.423 12 W N 2.528 123.619 121.300 -0.347 0.000 2.882 12 W HA 0.491 5.154 4.660 0.004 0.000 0.345 12 W C -0.600 175.627 176.519 -0.488 0.000 1.125 12 W CA -0.773 56.332 57.345 -0.401 0.000 1.167 12 W CB 2.003 31.133 29.460 -0.552 0.000 1.431 12 W HN 0.492 nan 8.180 nan 0.000 0.543 13 K N 1.304 121.664 120.400 -0.067 0.000 2.183 13 K HA 0.362 4.685 4.320 0.005 0.000 0.274 13 K C -0.108 176.461 176.600 -0.052 0.000 1.009 13 K CA -0.371 55.855 56.287 -0.100 0.000 0.888 13 K CB 2.007 34.487 32.500 -0.033 0.000 1.078 13 K HN 0.183 nan 8.250 nan 0.000 0.459 14 S N 1.959 117.616 115.700 -0.071 0.000 2.456 14 S HA 0.112 4.585 4.470 0.005 0.000 0.316 14 S C 0.294 174.935 174.600 0.067 0.000 1.089 14 S CA -0.845 57.422 58.200 0.112 0.000 1.101 14 S CB 0.623 63.930 63.200 0.178 0.000 0.995 14 S HN 0.624 nan 8.310 nan 0.000 0.468 15 D N 5.075 125.516 120.400 0.068 0.000 2.348 15 D HA 0.002 4.645 4.640 0.005 0.000 0.211 15 D C 1.612 177.906 176.300 -0.009 0.000 0.998 15 D CA 0.219 54.235 54.000 0.027 0.000 0.873 15 D CB -0.177 40.636 40.800 0.022 0.000 0.925 15 D HN 0.598 nan 8.370 nan 0.000 0.524 16 I N -0.478 120.074 120.570 -0.030 0.000 2.179 16 I HA -0.208 3.965 4.170 0.005 0.000 0.242 16 I C 1.384 177.291 176.117 -0.350 0.000 1.088 16 I CA 1.183 62.361 61.300 -0.204 0.000 1.357 16 I CB -0.189 37.637 38.000 -0.291 0.000 1.051 16 I HN -0.129 nan 8.210 nan 0.000 0.409 17 F N -0.159 119.808 119.950 0.029 0.000 2.695 17 F HA 0.189 4.719 4.527 0.005 0.000 0.303 17 F C 0.932 176.718 175.800 -0.024 0.000 1.091 17 F CA -0.212 57.795 58.000 0.013 0.000 1.300 17 F CB -0.389 38.568 39.000 -0.070 0.000 1.071 17 F HN 0.047 nan 8.300 nan 0.000 0.578 18 N N 0.727 119.476 118.700 0.083 0.000 2.725 18 N HA -0.230 4.513 4.740 0.005 0.000 0.251 18 N C -0.686 174.841 175.510 0.029 0.000 1.031 18 N CA 0.724 53.800 53.050 0.043 0.000 0.720 18 N CB -1.271 37.243 38.487 0.045 0.000 0.930 18 N HN 0.456 nan 8.380 nan 0.000 0.543 19 C N -2.581 116.703 119.300 -0.026 0.000 3.314 19 C HA 0.727 5.190 4.460 0.005 0.000 0.344 19 C C -0.322 174.566 174.990 -0.170 0.000 1.461 19 C CA -1.212 57.766 59.018 -0.068 0.000 1.249 19 C CB 1.384 29.105 27.740 -0.030 0.000 1.632 19 C HN 0.289 nan 8.230 nan 0.000 0.452 20 E N 1.328 121.438 120.200 -0.149 0.000 2.343 20 E HA 0.237 4.590 4.350 0.005 0.000 0.269 20 E C 1.251 177.675 176.600 -0.294 0.000 1.047 20 E CA 0.607 56.884 56.400 -0.205 0.000 0.874 20 E CB 1.589 31.212 29.700 -0.128 0.000 1.033 20 E HN 0.876 nan 8.360 nan 0.000 0.409 21 S N 0.772 116.226 115.700 -0.410 0.000 2.442 21 S HA -0.161 4.312 4.470 0.005 0.000 0.236 21 S C 1.523 176.061 174.600 -0.103 0.000 1.007 21 S CA 1.609 59.589 58.200 -0.368 0.000 0.965 21 S CB -0.456 62.466 63.200 -0.463 0.000 0.773 21 S HN 0.581 nan 8.310 nan 0.000 0.504 22 T N -1.749 112.676 114.554 -0.215 0.000 3.107 22 T HA 0.137 4.490 4.350 0.005 0.000 0.249 22 T C 0.465 175.123 174.700 -0.069 0.000 1.096 22 T CA 0.083 61.986 62.100 -0.330 0.000 1.012 22 T CB -0.384 68.341 68.868 -0.237 0.000 0.977 22 T HN 0.201 nan 8.240 nan 0.000 0.527 23 D N 1.634 122.114 120.400 0.134 0.000 2.540 23 D HA 0.097 4.740 4.640 0.005 0.000 0.237 23 D C 0.976 177.524 176.300 0.413 0.000 1.181 23 D CA -0.349 53.802 54.000 0.252 0.000 1.119 23 D CB -0.565 40.381 40.800 0.244 0.000 1.119 23 D HN 0.396 nan 8.370 nan 0.000 0.498 24 I N 1.593 122.347 120.570 0.307 0.000 2.493 24 I HA -0.235 3.939 4.170 0.005 0.000 0.254 24 I C 1.232 177.477 176.117 0.213 0.000 1.160 24 I CA 0.799 62.241 61.300 0.237 0.000 1.445 24 I CB 0.366 38.434 38.000 0.114 0.000 1.086 24 I HN 0.142 nan 8.210 nan 0.000 0.433 25 D N 0.587 121.158 120.400 0.286 0.000 2.097 25 D HA -0.222 4.421 4.640 0.005 0.000 0.195 25 D C 1.829 178.286 176.300 0.261 0.000 0.989 25 D CA 1.343 55.522 54.000 0.299 0.000 0.827 25 D CB -0.474 40.466 40.800 0.233 0.000 0.966 25 D HN 0.335 nan 8.370 nan 0.000 0.456 26 N N 0.073 118.935 118.700 0.270 0.000 2.166 26 N HA -0.171 4.572 4.740 0.005 0.000 0.186 26 N C 1.642 177.295 175.510 0.238 0.000 1.019 26 N CA 0.595 53.812 53.050 0.279 0.000 0.856 26 N CB -0.429 38.262 38.487 0.339 0.000 0.993 26 N HN 0.069 nan 8.380 nan 0.000 0.426 27 F N 0.188 120.160 119.950 0.037 0.000 2.065 27 F HA -0.242 4.288 4.527 0.006 0.000 0.298 27 F C 1.628 177.219 175.800 -0.347 0.000 1.112 27 F CA 1.639 59.338 58.000 -0.502 0.000 1.212 27 F CB -0.672 37.770 39.000 -0.929 0.000 0.975 27 F HN 0.076 nan 8.300 nan 0.000 0.476 28 Y N -0.173 120.059 120.300 -0.114 0.000 2.242 28 Y HA -0.149 4.403 4.550 0.005 0.000 0.291 28 Y C 2.203 178.013 175.900 -0.150 0.000 1.137 28 Y CA 1.214 59.216 58.100 -0.162 0.000 1.181 28 Y CB -1.189 37.293 38.460 0.036 0.000 0.989 28 Y HN 0.210 nan 8.280 nan 0.000 0.527 29 L N -0.040 121.241 121.223 0.096 0.000 2.012 29 L HA -0.205 4.138 4.340 0.005 0.000 0.210 29 L C 1.936 178.800 176.870 -0.010 0.000 1.073 29 L CA 1.825 56.700 54.840 0.059 0.000 0.748 29 L CB -0.920 41.196 42.059 0.094 0.000 0.891 29 L HN 0.199 nan 8.230 nan 0.000 0.431 30 L N -1.475 119.713 121.223 -0.058 0.000 2.156 30 L HA -0.154 4.189 4.340 0.005 0.000 0.208 30 L C 2.458 179.209 176.870 -0.199 0.000 1.095 30 L CA 0.663 55.457 54.840 -0.077 0.000 0.770 30 L CB -0.683 41.369 42.059 -0.012 0.000 0.914 30 L HN 0.343 nan 8.230 nan 0.000 0.439 31 L N 0.214 121.207 121.223 -0.384 0.000 1.994 31 L HA -0.196 4.147 4.340 0.005 0.000 0.208 31 L C 2.655 179.373 176.870 -0.253 0.000 1.071 31 L CA 1.826 56.402 54.840 -0.440 0.000 0.745 31 L CB -0.587 41.094 42.059 -0.630 0.000 0.892 31 L HN 0.067 nan 8.230 nan 0.000 0.431 32 E N -1.212 118.905 120.200 -0.138 0.000 2.070 32 E HA -0.304 4.049 4.350 0.005 0.000 0.197 32 E C 2.213 178.785 176.600 -0.048 0.000 1.004 32 E CA 1.480 57.845 56.400 -0.058 0.000 0.805 32 E CB -0.924 28.776 29.700 0.000 0.000 0.744 32 E HN 0.743 nan 8.360 nan 0.000 0.451 33 Q N -0.223 119.551 119.800 -0.043 0.000 2.084 33 Q HA -0.085 4.258 4.340 0.005 0.000 0.202 33 Q C 1.404 177.386 176.000 -0.030 0.000 0.978 33 Q CA 1.259 57.049 55.803 -0.021 0.000 0.844 33 Q CB -0.350 28.385 28.738 -0.005 0.000 0.898 33 Q HN 0.531 nan 8.270 nan 0.000 0.426 37 R N 1.230 121.745 120.500 0.026 0.000 2.092 37 R HA 0.171 4.514 4.340 0.005 0.000 0.231 37 R C 1.761 178.088 176.300 0.044 0.000 1.119 37 R CA 1.280 57.392 56.100 0.021 0.000 0.970 37 R CB -0.271 30.028 30.300 -0.002 0.000 0.864 37 R HN 0.360 nan 8.270 nan 0.000 0.440 38 L N 0.235 121.504 121.223 0.077 0.000 2.492 38 L HA 0.209 4.552 4.340 0.005 0.000 0.223 38 L C 1.040 178.072 176.870 0.270 0.000 1.132 38 L CA 0.369 55.311 54.840 0.169 0.000 0.850 38 L CB -0.101 42.095 42.059 0.229 0.000 0.966 38 L HN 0.544 nan 8.230 nan 0.000 0.454 42 E N 3.157 123.261 120.200 -0.159 0.000 2.227 42 E HA 0.551 4.904 4.350 0.005 0.000 0.282 42 E C -0.722 175.690 176.600 -0.314 0.000 1.015 42 E CA -0.621 55.506 56.400 -0.455 0.000 0.823 42 E CB 1.166 30.602 29.700 -0.440 0.000 1.081 42 E HN 0.571 nan 8.360 nan 0.000 0.396 43 K N 3.692 123.877 120.400 -0.357 0.000 2.527 43 K HA 0.199 4.522 4.320 0.005 0.000 0.240 43 K C -0.940 175.495 176.600 -0.274 0.000 0.989 43 K CA -0.689 55.454 56.287 -0.240 0.000 0.985 43 K CB 0.822 33.218 32.500 -0.173 0.000 1.221 43 K HN 0.413 nan 8.250 nan 0.000 0.458 44 N N 3.061 121.626 118.700 -0.225 0.000 2.468 44 N HA 0.006 4.749 4.740 0.005 0.000 0.265 44 N C 0.450 175.838 175.510 -0.202 0.000 1.199 44 N CA 0.185 53.120 53.050 -0.192 0.000 0.928 44 N CB 0.585 38.997 38.487 -0.125 0.000 1.059 44 N HN 0.520 nan 8.380 nan 0.000 0.467 45 L N 1.865 122.949 121.223 -0.233 0.000 2.416 45 L HA 0.400 4.744 4.340 0.005 0.000 0.216 45 L C 1.348 178.201 176.870 -0.028 0.000 1.098 45 L CA 0.276 54.926 54.840 -0.318 0.000 0.840 45 L CB -0.587 41.258 42.059 -0.358 0.000 0.981 45 L HN 0.762 nan 8.230 nan 0.000 0.462 46 G N 0.045 108.831 108.800 -0.023 0.000 2.351 46 G HA2 0.190 4.153 3.960 0.005 0.000 0.279 46 G HA3 0.190 4.153 3.960 0.005 0.000 0.279 46 G C -1.719 173.192 174.900 0.018 0.000 1.297 46 G CA -0.018 45.096 45.100 0.024 0.000 0.886 46 G HN -0.005 nan 8.290 nan 0.000 0.493 47 E N -2.412 117.812 120.200 0.040 0.000 2.369 47 E HA 0.802 5.156 4.350 0.005 0.000 0.270 47 E C -1.472 175.186 176.600 0.098 0.000 0.909 47 E CA -0.591 55.844 56.400 0.058 0.000 0.775 47 E CB 1.676 31.398 29.700 0.037 0.000 1.270 47 E HN 2.140 nan 8.360 nan 0.000 0.445 48 V N 1.009 121.010 119.914 0.144 0.000 2.610 48 V HA 0.652 4.775 4.120 0.005 0.000 0.298 48 V C 0.626 176.863 176.094 0.237 0.000 1.067 48 V CA 0.493 62.922 62.300 0.215 0.000 0.894 48 V CB 0.883 32.840 31.823 0.223 0.000 1.015 48 V HN 1.996 nan 8.190 nan 0.000 0.432 49 G N 6.503 115.448 108.800 0.242 0.000 2.395 49 G HA2 -0.291 3.672 3.960 0.005 0.000 0.300 49 G HA3 -0.291 3.672 3.960 0.005 0.000 0.300 49 G C 0.840 175.728 174.900 -0.020 0.000 0.998 49 G CA 1.700 46.889 45.100 0.148 0.000 1.046 49 G HN 2.272 nan 8.290 nan 0.000 0.513 50 K N -2.999 117.374 120.400 -0.045 0.000 3.583 50 K HA -0.267 4.056 4.320 0.005 0.000 0.287 50 K C -0.430 176.011 176.600 -0.264 0.000 1.269 50 K CA 1.728 57.900 56.287 -0.191 0.000 0.998 50 K CB -1.817 30.500 32.500 -0.305 0.000 1.284 50 K HN 0.786 nan 8.250 nan 0.000 0.472 51 Y N 2.879 123.196 120.300 0.029 0.000 2.361 51 Y HA 0.384 4.937 4.550 0.005 0.000 0.332 51 Y C 0.515 176.403 175.900 -0.020 0.000 1.101 51 Y CA -0.517 57.585 58.100 0.004 0.000 1.137 51 Y CB 1.342 39.847 38.460 0.074 0.000 1.207 51 Y HN 0.033 nan 8.280 nan 0.000 0.463 52 K N 1.107 121.557 120.400 0.084 0.000 2.185 52 K HA 0.592 4.915 4.320 0.005 0.000 0.271 52 K C -1.187 175.434 176.600 0.035 0.000 1.013 52 K CA -0.655 55.644 56.287 0.021 0.000 0.943 52 K CB 1.095 33.568 32.500 -0.044 0.000 0.998 52 K HN 0.358 nan 8.250 nan 0.000 0.468 53 V N 2.407 122.322 119.914 0.003 0.000 2.313 53 V HA 0.192 4.315 4.120 0.005 0.000 0.278 53 V C -0.675 175.371 176.094 -0.079 0.000 1.017 53 V CA -0.558 61.725 62.300 -0.028 0.000 0.823 53 V CB 0.962 32.760 31.823 -0.042 0.000 1.010 53 V HN 0.839 nan 8.190 nan 0.000 0.443 54 S N 4.631 120.286 115.700 -0.075 0.000 2.536 54 S HA 0.725 5.199 4.470 0.005 0.000 0.298 54 S C -0.734 173.774 174.600 -0.154 0.000 1.083 54 S CA -0.526 57.563 58.200 -0.186 0.000 0.995 54 S CB 2.052 65.059 63.200 -0.321 0.000 1.058 54 S HN 0.583 nan 8.310 nan 0.000 0.488 55 L N 3.301 124.387 121.223 -0.229 0.000 2.275 55 L HA 0.555 4.899 4.340 0.005 0.000 0.288 55 L C -1.747 174.994 176.870 -0.215 0.000 1.046 55 L CA -0.128 54.640 54.840 -0.120 0.000 0.805 55 L CB 0.189 42.186 42.059 -0.103 0.000 1.193 55 L HN 0.592 nan 8.230 nan 0.000 0.426 56 Y N 3.618 123.902 120.300 -0.026 0.000 2.360 56 Y HA 0.615 5.168 4.550 0.006 0.000 0.337 56 Y C -0.057 175.828 175.900 -0.025 0.000 1.039 56 Y CA -0.409 57.678 58.100 -0.022 0.000 1.109 56 Y CB 1.569 40.027 38.460 -0.003 0.000 1.201 56 Y HN 0.521 nan 8.280 nan 0.000 0.458 57 Q N 1.184 121.024 119.800 0.066 0.000 2.372 57 Q HA 0.428 4.771 4.340 0.005 0.000 0.273 57 Q C -0.971 174.937 176.000 -0.154 0.000 1.078 57 Q CA -1.160 54.627 55.803 -0.028 0.000 0.806 57 Q CB 2.477 31.188 28.738 -0.045 0.000 1.332 57 Q HN 0.782 nan 8.270 nan 0.000 0.435 58 S N 1.697 117.197 115.700 -0.333 0.000 2.549 58 S HA 0.362 4.835 4.470 0.005 0.000 0.283 58 S C -2.077 172.292 174.600 -0.385 0.000 1.320 58 S CA -0.955 56.798 58.200 -0.746 0.000 1.058 58 S CB 0.092 62.517 63.200 -1.290 0.000 0.882 58 S HN 0.353 nan 8.310 nan 0.000 0.498 59 P HA 0.402 nan 4.420 nan 0.000 0.278 59 P C -0.181 177.064 177.300 -0.092 0.000 1.238 59 P CA 0.122 63.138 63.100 -0.140 0.000 0.794 59 P CB 0.807 32.458 31.700 -0.081 0.000 0.955 60 A N 1.172 123.960 122.820 -0.053 0.000 2.546 60 A HA 0.068 4.391 4.320 0.005 0.000 0.295 60 A C 0.647 178.220 177.584 -0.019 0.000 1.455 60 A CA 0.199 52.221 52.037 -0.024 0.000 0.730 60 A CB -2.130 16.866 19.000 -0.005 0.000 1.111 60 A HN 0.870 nan 8.150 nan 0.000 0.411 61 A N 1.932 124.736 122.820 -0.026 0.000 2.511 61 A HA 0.494 4.817 4.320 0.005 0.000 0.242 61 A C 0.730 178.316 177.584 0.004 0.000 1.069 61 A CA 0.739 52.768 52.037 -0.013 0.000 0.763 61 A CB 0.217 19.209 19.000 -0.014 0.000 1.001 61 A HN 1.088 nan 8.150 nan 0.000 0.498 62 K N 1.915 122.324 120.400 0.015 0.000 2.221 62 K HA 0.350 4.674 4.320 0.005 0.000 0.258 62 K C 0.636 177.246 176.600 0.017 0.000 0.944 62 K CA 0.056 56.353 56.287 0.018 0.000 0.823 62 K CB 1.391 33.905 32.500 0.024 0.000 1.113 62 K HN 0.680 nan 8.250 nan 0.000 0.431 63 S N 1.277 116.985 115.700 0.013 0.000 2.453 63 S HA -0.074 4.399 4.470 0.005 0.000 0.231 63 S C 1.702 176.309 174.600 0.012 0.000 1.005 63 S CA 0.888 59.095 58.200 0.011 0.000 0.949 63 S CB -0.477 62.728 63.200 0.009 0.000 0.774 63 S HN 0.780 nan 8.310 nan 0.000 0.510 64 G N 0.959 109.768 108.800 0.014 0.000 2.598 64 G HA2 0.224 4.187 3.960 0.005 0.000 0.215 64 G HA3 0.224 4.187 3.960 0.005 0.000 0.215 64 G C 0.459 175.368 174.900 0.016 0.000 1.131 64 G CA 0.124 45.232 45.100 0.013 0.000 0.785 64 G HN 0.493 nan 8.290 nan 0.000 0.539 65 L N 0.896 122.132 121.223 0.021 0.000 2.352 65 L HA 0.401 4.744 4.340 0.005 0.000 0.269 65 L C -2.042 174.841 176.870 0.022 0.000 1.034 65 L CA -2.372 52.484 54.840 0.027 0.000 0.806 65 L CB 2.041 44.126 42.059 0.044 0.000 1.244 65 L HN -0.129 nan 8.230 nan 0.000 0.447 66 P HA 0.131 nan 4.420 nan 0.000 0.278 66 P C -1.132 176.186 177.300 0.030 0.000 1.238 66 P CA -0.414 62.693 63.100 0.010 0.000 0.794 66 P CB 1.107 32.799 31.700 -0.012 0.000 0.955 67 S N 2.268 117.986 115.700 0.030 0.000 2.438 67 S HA 0.503 4.977 4.470 0.005 0.000 0.316 67 S C -0.050 174.593 174.600 0.072 0.000 1.084 67 S CA -0.539 57.691 58.200 0.050 0.000 1.107 67 S CB -0.031 63.192 63.200 0.037 0.000 0.981 67 S HN 0.275 nan 8.310 nan 0.000 0.466 68 L N 3.466 124.758 121.223 0.116 0.000 2.386 68 L HA 0.646 4.989 4.340 0.005 0.000 0.271 68 L C -1.076 175.939 176.870 0.241 0.000 0.993 68 L CA -1.002 53.960 54.840 0.203 0.000 0.819 68 L CB 1.760 43.938 42.059 0.198 0.000 1.294 68 L HN 0.414 nan 8.230 nan 0.000 0.414 69 L N 4.270 125.656 121.223 0.271 0.000 2.356 69 L HA 0.630 4.974 4.340 0.005 0.000 0.277 69 L C -0.916 176.041 176.870 0.145 0.000 0.996 69 L CA -0.006 54.951 54.840 0.195 0.000 0.822 69 L CB 1.522 43.677 42.059 0.160 0.000 1.256 69 L HN 0.379 nan 8.230 nan 0.000 0.413 70 I N 4.208 124.835 120.570 0.095 0.000 2.406 70 I HA 0.547 4.720 4.170 0.005 0.000 0.290 70 I C -0.321 175.806 176.117 0.017 0.000 0.999 70 I CA -0.427 60.857 61.300 -0.026 0.000 1.124 70 I CB 1.938 39.890 38.000 -0.080 0.000 1.289 70 I HN 0.737 nan 8.210 nan 0.000 0.441 71 S N 4.644 120.362 115.700 0.030 0.000 2.542 71 S HA 0.962 5.436 4.470 0.005 0.000 0.293 71 S C -0.698 173.894 174.600 -0.013 0.000 1.089 71 S CA -0.689 57.533 58.200 0.036 0.000 0.961 71 S CB 2.596 65.916 63.200 0.200 0.000 1.062 71 S HN 0.821 nan 8.310 nan 0.000 0.483 72 A N 0.393 123.128 122.820 -0.140 0.000 2.594 72 A HA 0.918 5.241 4.320 0.005 0.000 0.291 72 A C 0.554 177.939 177.584 -0.332 0.000 1.105 72 A CA -0.370 51.553 52.037 -0.191 0.000 0.694 72 A CB 0.512 19.414 19.000 -0.163 0.000 1.291 72 A HN 2.571 nan 8.150 nan 0.000 0.410 73 G N -0.976 107.647 108.800 -0.294 0.000 2.176 73 G HA2 -0.234 3.730 3.960 0.005 0.000 0.252 73 G HA3 -0.234 3.730 3.960 0.005 0.000 0.252 73 G C 0.423 175.131 174.900 -0.320 0.000 1.024 73 G CA 0.751 45.676 45.100 -0.292 0.000 0.755 73 G HN 0.870 nan 8.290 nan 0.000 0.507 74 F N 0.019 119.757 119.950 -0.353 0.000 2.234 74 F HA 0.140 4.671 4.527 0.006 0.000 0.299 74 F C 1.802 177.441 175.800 -0.268 0.000 1.087 74 F CA 1.515 59.307 58.000 -0.347 0.000 1.340 74 F CB 0.058 38.788 39.000 -0.450 0.000 1.031 74 F HN 0.427 nan 8.300 nan 0.000 0.500 75 H N -1.736 117.456 119.070 0.203 0.000 2.539 75 H HA 0.324 4.884 4.556 0.005 0.000 0.332 75 H C 1.148 176.582 175.328 0.177 0.000 1.031 75 H CA -0.260 55.921 56.048 0.223 0.000 1.206 75 H CB 1.464 31.375 29.762 0.247 0.000 1.446 75 H HN 0.050 nan 8.280 nan 0.000 0.496 76 G N 2.064 111.059 108.800 0.326 0.000 2.471 76 G HA2 -0.235 3.728 3.960 0.005 0.000 0.219 76 G HA3 -0.235 3.728 3.960 0.005 0.000 0.219 76 G C 1.369 176.400 174.900 0.218 0.000 1.125 76 G CA 0.467 45.715 45.100 0.246 0.000 0.775 76 G HN 0.717 nan 8.290 nan 0.000 0.548 77 E N 1.261 121.616 120.200 0.258 0.000 2.481 77 E HA -0.021 4.332 4.350 0.005 0.000 0.195 77 E C 0.426 177.206 176.600 0.300 0.000 1.047 77 E CA 0.213 56.780 56.400 0.278 0.000 0.867 77 E CB -0.140 29.675 29.700 0.193 0.000 0.858 77 E HN 0.471 nan 8.360 nan 0.000 0.513 78 E N 1.504 121.844 120.200 0.232 0.000 2.464 78 E HA 0.106 4.459 4.350 0.005 0.000 0.260 78 E C 0.495 177.201 176.600 0.176 0.000 1.318 78 E CA -0.013 56.477 56.400 0.150 0.000 1.571 78 E CB 0.584 30.364 29.700 0.133 0.000 1.525 78 E HN 0.277 nan 8.360 nan 0.000 0.449 79 S N -0.299 115.588 115.700 0.311 0.000 2.489 79 S HA -0.044 4.429 4.470 0.005 0.000 0.228 79 S C 2.054 176.972 174.600 0.530 0.000 0.995 79 S CA 0.408 58.902 58.200 0.491 0.000 0.934 79 S CB 0.162 63.654 63.200 0.486 0.000 0.771 79 S HN 0.365 nan 8.310 nan 0.000 0.522 80 A N 1.961 124.891 122.820 0.184 0.000 2.070 80 A HA 0.244 4.567 4.320 0.005 0.000 0.220 80 A C 2.203 179.773 177.584 -0.022 0.000 1.159 80 A CA 1.301 53.236 52.037 -0.169 0.000 0.656 80 A CB -1.576 17.091 19.000 -0.555 0.000 0.800 80 A HN 0.593 nan 8.150 nan 0.000 0.453 81 G N 0.543 109.341 108.800 -0.004 0.000 2.552 81 G HA2 -0.166 3.797 3.960 0.005 0.000 0.216 81 G HA3 -0.166 3.797 3.960 0.005 0.000 0.216 81 G C -0.219 174.671 174.900 -0.017 0.000 1.240 81 G CA 1.290 46.367 45.100 -0.037 0.000 0.796 81 G HN 0.470 nan 8.290 nan 0.000 0.568 82 P HA -0.141 nan 4.420 nan 0.000 0.214 82 P C 1.285 178.608 177.300 0.038 0.000 1.163 82 P CA 1.403 64.403 63.100 -0.168 0.000 0.889 82 P CB -0.183 31.100 31.700 -0.695 0.000 0.790 83 W N -0.398 120.997 121.300 0.159 0.000 2.402 83 W HA -0.002 4.661 4.660 0.005 0.000 0.286 83 W C 2.634 179.258 176.519 0.175 0.000 1.221 83 W CA 1.285 58.688 57.345 0.097 0.000 1.257 83 W CB -1.503 28.024 29.460 0.112 0.000 1.120 83 W HN -0.036 nan 8.180 nan 0.000 0.551 84 G N 0.394 109.374 108.800 0.300 0.000 2.422 84 G HA2 -0.269 3.694 3.960 0.005 0.000 0.218 84 G HA3 -0.269 3.694 3.960 0.005 0.000 0.218 84 G C 1.410 176.472 174.900 0.270 0.000 1.146 84 G CA 1.049 46.281 45.100 0.220 0.000 0.769 84 G HN 0.168 nan 8.290 nan 0.000 0.547 85 L N 0.403 121.738 121.223 0.186 0.000 2.093 85 L HA 0.172 4.515 4.340 0.005 0.000 0.208 85 L C 2.688 179.714 176.870 0.261 0.000 1.085 85 L CA 1.174 56.124 54.840 0.184 0.000 0.755 85 L CB -0.546 41.556 42.059 0.073 0.000 0.904 85 L HN 0.201 nan 8.230 nan 0.000 0.435 86 L N -1.217 120.132 121.223 0.209 0.000 2.046 86 L HA -0.256 4.087 4.340 0.005 0.000 0.208 86 L C 2.687 179.784 176.870 0.378 0.000 1.077 86 L CA 1.526 56.474 54.840 0.180 0.000 0.747 86 L CB -0.812 41.265 42.059 0.030 0.000 0.896 86 L HN 0.485 nan 8.230 nan 0.000 0.432 87 H N -0.101 119.266 119.070 0.495 0.000 2.290 87 H HA -0.288 4.271 4.556 0.005 0.000 0.298 87 H C 2.235 177.711 175.328 0.246 0.000 1.087 87 H CA 2.390 58.674 56.048 0.394 0.000 1.291 87 H CB -0.261 29.708 29.762 0.346 0.000 1.369 87 H HN 0.329 nan 8.280 nan 0.000 0.492 88 F N 1.351 121.427 119.950 0.211 0.000 2.126 88 F HA -0.202 4.329 4.527 0.006 0.000 0.299 88 F C 2.397 178.206 175.800 0.015 0.000 1.096 88 F CA 1.362 59.431 58.000 0.115 0.000 1.255 88 F CB -0.598 38.488 39.000 0.143 0.000 0.997 88 F HN 0.089 nan 8.300 nan 0.000 0.479 89 L N 0.122 121.345 121.223 0.000 0.000 2.093 89 L HA -0.183 4.160 4.340 0.005 0.000 0.208 89 L C 2.803 179.558 176.870 -0.192 0.000 1.085 89 L CA 1.296 56.046 54.840 -0.149 0.000 0.755 89 L CB -0.997 41.073 42.059 0.018 0.000 0.904 89 L HN 0.354 nan 8.230 nan 0.000 0.435 90 S N -0.427 115.196 115.700 -0.128 0.000 2.399 90 S HA -0.209 4.264 4.470 0.005 0.000 0.231 90 S C 1.540 176.015 174.600 -0.208 0.000 1.022 90 S CA 1.152 59.272 58.200 -0.134 0.000 0.983 90 S CB -0.342 62.800 63.200 -0.098 0.000 0.803 90 S HN 0.515 nan 8.310 nan 0.000 0.480 91 E N 1.134 121.157 120.200 -0.294 0.000 2.465 91 E HA 0.413 4.766 4.350 0.005 0.000 0.191 91 E C 0.403 176.817 176.600 -0.310 0.000 1.053 91 E CA 0.094 56.326 56.400 -0.279 0.000 0.869 91 E CB 0.400 29.939 29.700 -0.269 0.000 0.977 91 E HN 0.687 nan 8.360 nan 0.000 0.483 92 A N 1.259 123.859 122.820 -0.368 0.000 2.320 92 A HA 0.569 4.892 4.320 0.005 0.000 0.334 92 A C 0.038 177.454 177.584 -0.280 0.000 1.147 92 A CA -0.586 51.218 52.037 -0.388 0.000 0.820 92 A CB 1.220 19.896 19.000 -0.541 0.000 1.218 92 A HN 0.109 nan 8.150 nan 0.000 0.482 93 S N -0.127 115.404 115.700 -0.282 0.000 2.638 93 S HA 0.637 5.110 4.470 0.005 0.000 0.302 93 S C 0.861 175.242 174.600 -0.365 0.000 1.096 93 S CA -0.022 58.033 58.200 -0.242 0.000 0.953 93 S CB 1.498 64.597 63.200 -0.169 0.000 1.107 93 S HN 1.804 nan 8.310 nan 0.000 0.503 94 A N 0.491 123.141 122.820 -0.283 0.000 2.131 94 A HA 0.072 4.395 4.320 0.005 0.000 0.220 94 A C 1.878 179.284 177.584 -0.296 0.000 1.158 94 A CA 2.020 53.856 52.037 -0.335 0.000 0.665 94 A CB -2.053 16.937 19.000 -0.016 0.000 0.795 94 A HN 1.158 nan 8.150 nan 0.000 0.460 95 D N -0.154 120.124 120.400 -0.204 0.000 2.228 95 D HA -0.138 4.506 4.640 0.005 0.000 0.203 95 D C 1.812 178.012 176.300 -0.166 0.000 0.988 95 D CA 1.576 55.497 54.000 -0.132 0.000 0.864 95 D CB -0.564 40.177 40.800 -0.100 0.000 0.928 95 D HN 0.421 nan 8.370 nan 0.000 0.469 96 L N -0.480 120.549 121.223 -0.324 0.000 2.081 96 L HA -0.040 4.303 4.340 0.005 0.000 0.212 96 L C 1.628 178.442 176.870 -0.094 0.000 1.080 96 L CA 1.683 56.361 54.840 -0.269 0.000 0.754 96 L CB -0.773 41.047 42.059 -0.398 0.000 0.893 96 L HN 0.331 nan 8.230 nan 0.000 0.433 97 F N -0.503 119.465 119.950 0.031 0.000 2.802 97 F HA 0.044 4.575 4.527 0.005 0.000 0.300 97 F C 2.181 177.997 175.800 0.027 0.000 1.168 97 F CA 0.115 58.137 58.000 0.036 0.000 1.433 97 F CB -0.775 38.246 39.000 0.035 0.000 1.115 97 F HN 0.180 nan 8.300 nan 0.000 0.582 98 E N -0.134 120.154 120.200 0.147 0.000 2.385 98 E HA -0.013 4.341 4.350 0.005 0.000 0.194 98 E C 2.251 178.894 176.600 0.073 0.000 1.013 98 E CA 0.178 56.634 56.400 0.093 0.000 0.866 98 E CB -0.019 29.711 29.700 0.051 0.000 0.832 98 E HN 0.391 nan 8.360 nan 0.000 0.500 99 R N 0.888 121.433 120.500 0.076 0.000 2.175 99 R HA 0.058 4.401 4.340 0.005 0.000 0.202 99 R C 0.547 176.893 176.300 0.078 0.000 1.018 99 R CA 0.615 56.750 56.100 0.059 0.000 1.029 99 R CB 0.664 30.988 30.300 0.040 0.000 0.959 99 R HN 0.026 nan 8.270 nan 0.000 0.480 100 V N -0.922 119.069 119.914 0.128 0.000 3.087 100 V HA 0.501 4.625 4.120 0.005 0.000 0.306 100 V C -1.767 174.436 176.094 0.182 0.000 1.187 100 V CA -1.357 61.026 62.300 0.138 0.000 0.999 100 V CB 2.040 33.955 31.823 0.153 0.000 1.049 100 V HN 0.009 nan 8.190 nan 0.000 0.431 101 N N 3.026 121.798 118.700 0.119 0.000 2.558 101 N HA 0.475 5.218 4.740 0.005 0.000 0.233 101 N C -0.825 174.744 175.510 0.100 0.000 1.038 101 N CA -0.046 53.051 53.050 0.078 0.000 0.934 101 N CB 1.229 39.739 38.487 0.039 0.000 1.175 101 N HN 0.777 nan 8.380 nan 0.000 0.512 102 L N 1.452 122.756 121.223 0.136 0.000 2.292 102 L HA 0.414 4.757 4.340 0.005 0.000 0.284 102 L C -0.061 176.874 176.870 0.110 0.000 1.065 102 L CA 0.058 55.013 54.840 0.190 0.000 0.806 102 L CB 1.035 43.311 42.059 0.362 0.000 1.175 102 L HN 0.241 nan 8.230 nan 0.000 0.431 103 S N 5.220 121.000 115.700 0.133 0.000 2.513 103 S HA 0.792 5.265 4.470 0.005 0.000 0.299 103 S C -0.888 173.798 174.600 0.143 0.000 1.087 103 S CA -0.572 57.695 58.200 0.112 0.000 1.012 103 S CB 1.456 64.711 63.200 0.090 0.000 1.044 103 S HN 0.506 nan 8.310 nan 0.000 0.485 104 L N 2.460 123.774 121.223 0.151 0.000 2.401 104 L HA 0.585 4.928 4.340 0.005 0.000 0.266 104 L C -1.131 175.816 176.870 0.127 0.000 0.991 104 L CA -0.624 54.298 54.840 0.137 0.000 0.818 104 L CB 1.629 43.770 42.059 0.137 0.000 1.321 104 L HN 0.434 nan 8.230 nan 0.000 0.413 105 L N 4.449 125.704 121.223 0.053 0.000 2.435 105 L HA 0.311 4.655 4.340 0.005 0.000 0.253 105 L C -1.611 175.209 176.870 -0.083 0.000 1.087 105 L CA -1.281 53.543 54.840 -0.027 0.000 0.950 105 L CB 1.380 43.362 42.059 -0.128 0.000 1.304 105 L HN 0.388 nan 8.230 nan 0.000 0.453 106 P HA -0.071 nan 4.420 nan 0.000 0.221 106 P C 0.070 177.254 177.300 -0.193 0.000 1.150 106 P CA 0.648 63.715 63.100 -0.056 0.000 0.800 106 P CB 0.636 32.335 31.700 -0.003 0.000 0.787 107 L N -0.959 120.110 121.223 -0.256 0.000 2.628 107 L HA 0.183 4.526 4.340 0.005 0.000 0.258 107 L C 0.560 177.197 176.870 -0.387 0.000 1.027 107 L CA -0.402 54.161 54.840 -0.462 0.000 0.910 107 L CB 0.784 42.417 42.059 -0.709 0.000 1.157 107 L HN -0.414 nan 8.230 nan 0.000 0.452 108 V N 2.239 121.839 119.914 -0.523 0.000 2.667 108 V HA 0.074 4.197 4.120 0.005 0.000 0.252 108 V C 0.918 176.813 176.094 -0.332 0.000 1.065 108 V CA 1.418 63.384 62.300 -0.557 0.000 1.083 108 V CB -0.436 30.675 31.823 -1.187 0.000 0.692 108 V HN 0.816 nan 8.190 nan 0.000 0.468 109 N N 0.232 118.764 118.700 -0.280 0.000 2.918 109 N HA 0.205 4.949 4.740 0.005 0.000 0.270 109 N C -1.699 173.743 175.510 -0.114 0.000 1.536 109 N CA -2.040 50.943 53.050 -0.110 0.000 0.877 109 N CB 1.321 39.802 38.487 -0.011 0.000 1.190 109 N HN 0.111 nan 8.380 nan 0.000 0.492 110 P HA -0.115 nan 4.420 nan 0.000 0.218 110 P C 1.219 178.399 177.300 -0.200 0.000 1.149 110 P CA 1.330 64.241 63.100 -0.315 0.000 0.817 110 P CB 0.012 31.442 31.700 -0.451 0.000 0.785 111 T N -2.942 111.601 114.554 -0.018 0.000 2.821 111 T HA -0.042 4.311 4.350 0.005 0.000 0.267 111 T C 2.255 176.952 174.700 -0.005 0.000 1.046 111 T CA 1.540 63.675 62.100 0.058 0.000 1.139 111 T CB -1.617 67.289 68.868 0.064 0.000 0.871 111 T HN 0.097 nan 8.240 nan 0.000 0.454 112 G N 0.119 108.938 108.800 0.031 0.000 2.402 112 G HA2 -0.047 3.916 3.960 0.005 0.000 0.216 112 G HA3 -0.047 3.916 3.960 0.005 0.000 0.216 112 G C 1.269 176.132 174.900 -0.061 0.000 1.162 112 G CA 0.468 45.556 45.100 -0.020 0.000 0.777 112 G HN 0.492 nan 8.290 nan 0.000 0.539 113 F N 2.791 122.648 119.950 -0.154 0.000 2.161 113 F HA -0.163 4.367 4.527 0.005 0.000 0.300 113 F C 2.963 178.664 175.800 -0.165 0.000 1.089 113 F CA 2.016 59.911 58.000 -0.175 0.000 1.282 113 F CB -0.002 38.808 39.000 -0.316 0.000 1.010 113 F HN 0.257 nan 8.300 nan 0.000 0.485 114 S N -0.224 115.467 115.700 -0.016 0.000 2.453 114 S HA -0.079 4.395 4.470 0.005 0.000 0.231 114 S C 1.846 176.376 174.600 -0.117 0.000 1.005 114 S CA 0.598 58.767 58.200 -0.051 0.000 0.949 114 S CB -0.468 62.765 63.200 0.055 0.000 0.774 114 S HN 0.486 nan 8.310 nan 0.000 0.510 115 R N 0.628 121.013 120.500 -0.190 0.000 2.280 115 R HA 0.305 4.649 4.340 0.005 0.000 0.195 115 R C 1.492 177.654 176.300 -0.229 0.000 0.935 115 R CA 0.428 56.377 56.100 -0.251 0.000 1.033 115 R CB -0.177 29.834 30.300 -0.482 0.000 0.964 115 R HN 0.540 nan 8.270 nan 0.000 0.489 116 G N 1.896 110.569 108.800 -0.211 0.000 2.160 116 G HA2 -0.300 3.664 3.960 0.005 0.000 0.251 116 G HA3 -0.300 3.664 3.960 0.005 0.000 0.251 116 G C -0.343 174.624 174.900 0.111 0.000 1.008 116 G CA 0.865 45.914 45.100 -0.085 0.000 0.724 116 G HN 0.642 nan 8.290 nan 0.000 0.514 117 H N -3.225 115.934 119.070 0.148 0.000 2.797 117 H HA 0.772 5.331 4.556 0.006 0.000 0.372 117 H C 1.007 176.456 175.328 0.201 0.000 1.168 117 H CA -0.772 55.393 56.048 0.196 0.000 1.163 117 H CB 0.776 30.653 29.762 0.192 0.000 1.778 117 H HN 0.001 nan 8.280 nan 0.000 0.551 118 R N 0.504 121.228 120.500 0.373 0.000 2.097 118 R HA -0.053 4.290 4.340 0.005 0.000 0.236 118 R C -0.042 176.583 176.300 0.542 0.000 1.135 118 R CA 1.112 57.399 56.100 0.312 0.000 0.934 118 R CB -0.084 30.224 30.300 0.012 0.000 0.846 118 R HN 0.357 nan 8.270 nan 0.000 0.431 119 F N 1.631 121.697 119.950 0.193 0.000 2.403 119 F HA 0.066 4.596 4.527 0.005 0.000 0.320 119 F C 0.802 176.812 175.800 0.350 0.000 1.176 119 F CA -1.620 56.478 58.000 0.164 0.000 1.206 119 F CB -0.107 38.793 39.000 -0.166 0.000 1.235 119 F HN 0.254 nan 8.300 nan 0.000 0.565 120 N N 1.208 120.165 118.700 0.428 0.000 2.263 120 N HA -0.009 4.734 4.740 0.005 0.000 0.239 120 N C 0.465 176.218 175.510 0.404 0.000 1.317 120 N CA -0.222 53.018 53.050 0.316 0.000 0.909 120 N CB 0.006 38.616 38.487 0.205 0.000 1.171 120 N HN 0.634 nan 8.380 nan 0.000 0.492 121 K N -1.436 119.053 120.400 0.148 0.000 2.442 121 K HA -0.104 4.219 4.320 0.005 0.000 0.198 121 K C 0.135 176.757 176.600 0.037 0.000 1.042 121 K CA 1.011 57.367 56.287 0.115 0.000 0.958 121 K CB -0.397 32.029 32.500 -0.124 0.000 0.766 121 K HN 0.539 nan 8.250 nan 0.000 0.474 122 Y N 0.921 121.396 120.300 0.290 0.000 2.461 122 Y HA 0.272 4.826 4.550 0.006 0.000 0.277 122 Y C 1.345 177.412 175.900 0.277 0.000 1.182 122 Y CA -0.121 58.113 58.100 0.223 0.000 1.276 122 Y CB 0.252 38.796 38.460 0.139 0.000 1.087 122 Y HN 0.338 nan 8.280 nan 0.000 0.519 123 G N 0.430 109.548 108.800 0.530 0.000 2.147 123 G HA2 -0.264 3.699 3.960 0.005 0.000 0.244 123 G HA3 -0.264 3.699 3.960 0.005 0.000 0.244 123 G C -0.109 174.811 174.900 0.033 0.000 1.005 123 G CA -0.010 45.385 45.100 0.492 0.000 0.713 123 G HN 0.433 nan 8.290 nan 0.000 0.515 124 E N -0.328 119.832 120.200 -0.066 0.000 2.227 124 E HA 0.466 4.820 4.350 0.005 0.000 0.268 124 E C -0.317 175.915 176.600 -0.615 0.000 0.990 124 E CA -1.035 55.187 56.400 -0.296 0.000 0.856 124 E CB 0.981 30.668 29.700 -0.022 0.000 1.159 124 E HN 0.091 nan 8.360 nan 0.000 0.401 125 N N 2.250 120.587 118.700 -0.606 0.000 2.546 125 N HA 0.196 4.940 4.740 0.005 0.000 0.238 125 N C -2.238 173.302 175.510 0.050 0.000 0.984 125 N CA -2.419 50.456 53.050 -0.293 0.000 0.935 125 N CB 1.155 39.510 38.487 -0.220 0.000 1.122 125 N HN 0.125 nan 8.380 nan 0.000 0.510 126 P HA -0.040 nan 4.420 nan 0.000 0.225 126 P C 0.582 178.149 177.300 0.445 0.000 1.148 126 P CA 0.926 64.180 63.100 0.258 0.000 0.779 126 P CB 0.211 32.056 31.700 0.242 0.000 0.780 127 N N -0.479 118.427 118.700 0.344 0.000 2.336 127 N HA 0.002 4.745 4.740 0.005 0.000 0.189 127 N C 0.641 176.344 175.510 0.322 0.000 1.113 127 N CA -0.171 52.998 53.050 0.199 0.000 0.858 127 N CB 0.310 38.749 38.487 -0.081 0.000 0.970 127 N HN 0.175 nan 8.380 nan 0.000 0.471 128 R N -2.089 118.569 120.500 0.264 0.000 2.960 128 R HA 0.535 4.879 4.340 0.005 0.000 0.249 128 R C 0.507 176.784 176.300 -0.039 0.000 1.192 128 R CA 0.124 56.325 56.100 0.168 0.000 1.035 128 R CB 0.521 30.855 30.300 0.056 0.000 1.234 128 R HN -0.142 nan 8.270 nan 0.000 0.493 129 G N -0.352 108.438 108.800 -0.017 0.000 2.143 129 G HA2 -0.239 3.724 3.960 0.005 0.000 0.248 129 G HA3 -0.239 3.724 3.960 0.005 0.000 0.248 129 G C -0.592 174.158 174.900 -0.250 0.000 0.991 129 G CA 0.260 45.289 45.100 -0.120 0.000 0.689 129 G HN 0.401 nan 8.290 nan 0.000 0.522 130 F N 0.914 120.922 119.950 0.098 0.000 2.351 130 F HA 0.559 5.089 4.527 0.005 0.000 0.362 130 F C 0.711 176.566 175.800 0.092 0.000 1.131 130 F CA -0.884 57.179 58.000 0.104 0.000 1.187 130 F CB 1.217 40.287 39.000 0.117 0.000 1.434 130 F HN -0.018 nan 8.300 nan 0.000 0.553 131 V N 3.284 123.319 119.914 0.201 0.000 2.644 131 V HA 0.217 4.340 4.120 0.005 0.000 0.295 131 V C -0.475 175.744 176.094 0.209 0.000 1.053 131 V CA -0.784 61.617 62.300 0.168 0.000 0.987 131 V CB 1.789 33.666 31.823 0.089 0.000 1.006 131 V HN 0.457 nan 8.190 nan 0.000 0.472 132 F N 3.688 123.657 119.950 0.032 0.000 2.307 132 F HA 0.485 5.015 4.527 0.005 0.000 0.369 132 F C 0.219 176.014 175.800 -0.008 0.000 1.076 132 F CA -0.234 57.770 58.000 0.007 0.000 1.149 132 F CB 0.366 39.356 39.000 -0.018 0.000 1.410 132 F HN 0.526 nan 8.300 nan 0.000 0.481 133 E N 4.141 124.133 120.200 -0.346 0.000 2.187 133 E HA 0.282 4.635 4.350 0.005 0.000 0.268 133 E C -0.393 175.980 176.600 -0.378 0.000 0.896 133 E CA -0.764 55.464 56.400 -0.288 0.000 0.766 133 E CB 1.213 30.833 29.700 -0.133 0.000 1.142 133 E HN 0.684 nan 8.360 nan 0.000 0.408 134 N N 1.859 120.380 118.700 -0.298 0.000 2.754 134 N HA -0.241 4.502 4.740 0.005 0.000 0.248 134 N C 0.519 175.839 175.510 -0.316 0.000 1.093 134 N CA 0.038 52.949 53.050 -0.232 0.000 0.699 134 N CB -0.947 37.445 38.487 -0.159 0.000 1.016 134 N HN 0.949 nan 8.380 nan 0.000 0.552 135 G N -0.767 107.718 108.800 -0.526 0.000 2.168 135 G HA2 -0.346 3.617 3.960 0.005 0.000 0.257 135 G HA3 -0.346 3.617 3.960 0.005 0.000 0.257 135 G C -0.204 174.316 174.900 -0.633 0.000 0.997 135 G CA 0.906 45.687 45.100 -0.531 0.000 0.708 135 G HN 0.362 nan 8.290 nan 0.000 0.520 136 K N 0.056 119.955 120.400 -0.835 0.000 2.468 136 K HA 0.478 4.801 4.320 0.005 0.000 0.252 136 K C -2.798 173.618 176.600 -0.306 0.000 0.932 136 K CA -2.053 53.996 56.287 -0.396 0.000 0.794 136 K CB 2.872 35.257 32.500 -0.192 0.000 1.241 136 K HN -0.034 nan 8.250 nan 0.000 0.428 137 P HA 0.098 nan 4.420 nan 0.000 0.271 137 P C -0.398 176.945 177.300 0.071 0.000 1.216 137 P CA -0.158 63.033 63.100 0.152 0.000 0.776 137 P CB 0.854 32.686 31.700 0.221 0.000 0.881 138 K N 1.226 121.676 120.400 0.083 0.000 2.533 138 K HA 0.772 5.095 4.320 0.005 0.000 0.272 138 K C -1.282 175.337 176.600 0.031 0.000 0.985 138 K CA -0.565 55.742 56.287 0.033 0.000 0.876 138 K CB 1.714 34.206 32.500 -0.013 0.000 1.452 138 K HN 0.532 nan 8.250 nan 0.000 0.439 139 A N 1.936 124.750 122.820 -0.011 0.000 2.264 139 A HA 0.714 5.038 4.320 0.005 0.000 0.304 139 A C -0.062 177.496 177.584 -0.044 0.000 1.100 139 A CA -0.158 51.846 52.037 -0.055 0.000 0.839 139 A CB 0.211 19.171 19.000 -0.066 0.000 1.121 139 A HN 1.057 nan 8.150 nan 0.000 0.496 140 N N -0.942 117.724 118.700 -0.056 0.000 3.283 140 N HA 0.210 4.953 4.740 0.005 0.000 0.338 140 N C 0.438 175.892 175.510 -0.093 0.000 1.517 140 N CA -0.045 52.976 53.050 -0.048 0.000 0.733 140 N CB 0.170 38.657 38.487 -0.000 0.000 1.797 140 N HN 0.524 nan 8.380 nan 0.000 0.637 141 E N -0.535 119.569 120.200 -0.160 0.000 2.478 141 E HA -0.149 4.205 4.350 0.005 0.000 0.198 141 E C 0.009 176.427 176.600 -0.303 0.000 1.046 141 E CA 1.162 57.418 56.400 -0.241 0.000 0.870 141 E CB -0.579 28.945 29.700 -0.293 0.000 0.818 141 E HN 0.747 nan 8.360 nan 0.000 0.527 142 H N 0.190 119.223 119.070 -0.062 0.000 2.592 142 H HA 0.171 4.731 4.556 0.005 0.000 0.265 142 H C 0.035 175.292 175.328 -0.118 0.000 0.955 142 H CA 0.469 56.470 56.048 -0.077 0.000 1.175 142 H CB 0.601 30.328 29.762 -0.058 0.000 1.433 142 H HN -0.016 nan 8.280 nan 0.000 0.537 143 T N 1.727 116.246 114.554 -0.059 0.000 2.867 143 T HA 0.087 4.440 4.350 0.005 0.000 0.297 143 T C 0.721 175.358 174.700 -0.106 0.000 0.989 143 T CA -0.203 61.793 62.100 -0.173 0.000 1.159 143 T CB 0.782 69.513 68.868 -0.228 0.000 0.928 143 T HN 0.366 nan 8.240 nan 0.000 0.538 144 S N 2.622 118.271 115.700 -0.086 0.000 2.634 144 S HA 0.225 4.698 4.470 0.005 0.000 0.261 144 S C 1.660 176.264 174.600 0.006 0.000 1.271 144 S CA -0.902 57.292 58.200 -0.011 0.000 0.985 144 S CB 0.483 63.706 63.200 0.039 0.000 0.968 144 S HN 0.344 nan 8.310 nan 0.000 0.568 145 V N 1.646 121.588 119.914 0.047 0.000 2.282 145 V HA -0.206 3.917 4.120 0.005 0.000 0.249 145 V C 2.666 178.802 176.094 0.070 0.000 1.057 145 V CA 2.570 64.901 62.300 0.051 0.000 1.032 145 V CB -1.507 30.374 31.823 0.096 0.000 0.645 145 V HN 0.884 nan 8.190 nan 0.000 0.447 146 E N 0.813 121.068 120.200 0.091 0.000 2.077 146 E HA -0.104 4.249 4.350 0.005 0.000 0.193 146 E C 2.331 179.009 176.600 0.130 0.000 0.989 146 E CA 1.350 57.800 56.400 0.084 0.000 0.800 146 E CB -0.921 28.808 29.700 0.049 0.000 0.746 146 E HN 0.580 nan 8.360 nan 0.000 0.452 147 G N 1.094 109.974 108.800 0.133 0.000 2.440 147 G HA2 -0.321 3.642 3.960 0.005 0.000 0.218 147 G HA3 -0.321 3.642 3.960 0.005 0.000 0.218 147 G C 1.400 176.368 174.900 0.114 0.000 1.154 147 G CA 0.990 46.174 45.100 0.140 0.000 0.767 147 G HN 0.169 nan 8.290 nan 0.000 0.552 148 K N -0.132 120.289 120.400 0.034 0.000 2.063 148 K HA 0.052 4.375 4.320 0.005 0.000 0.208 148 K C 2.507 179.175 176.600 0.114 0.000 1.048 148 K CA 0.854 57.168 56.287 0.046 0.000 0.928 148 K CB -0.316 32.190 32.500 0.010 0.000 0.713 148 K HN 0.257 nan 8.250 nan 0.000 0.442 149 L N 0.799 122.101 121.223 0.132 0.000 2.079 149 L HA -0.222 4.122 4.340 0.005 0.000 0.210 149 L C 2.286 179.333 176.870 0.295 0.000 1.081 149 L CA 1.147 56.101 54.840 0.189 0.000 0.752 149 L CB -0.444 41.694 42.059 0.132 0.000 0.896 149 L HN 0.204 nan 8.230 nan 0.000 0.433 150 L N -0.843 120.547 121.223 0.278 0.000 2.072 150 L HA -0.201 4.142 4.340 0.005 0.000 0.205 150 L C 2.484 179.590 176.870 0.393 0.000 1.079 150 L CA 1.011 56.062 54.840 0.352 0.000 0.752 150 L CB -0.370 41.942 42.059 0.420 0.000 0.906 150 L HN 0.227 nan 8.230 nan 0.000 0.436 151 L N -0.428 121.017 121.223 0.369 0.000 2.046 151 L HA -0.223 4.121 4.340 0.005 0.000 0.208 151 L C 2.094 179.058 176.870 0.157 0.000 1.077 151 L CA 0.991 55.998 54.840 0.277 0.000 0.747 151 L CB -0.577 41.607 42.059 0.209 0.000 0.896 151 L HN 0.264 nan 8.230 nan 0.000 0.432 152 D N -0.838 119.625 120.400 0.104 0.000 2.265 152 D HA -0.168 4.475 4.640 0.005 0.000 0.208 152 D C 0.945 177.112 176.300 -0.222 0.000 0.977 152 D CA 1.336 55.297 54.000 -0.064 0.000 0.871 152 D CB -0.139 40.589 40.800 -0.121 0.000 0.925 152 D HN 0.476 nan 8.370 nan 0.000 0.485 153 H N -1.239 117.884 119.070 0.089 0.000 2.467 153 H HA 0.488 5.048 4.556 0.006 0.000 0.275 153 H C 1.430 176.815 175.328 0.094 0.000 1.131 153 H CA -0.000 56.093 56.048 0.076 0.000 0.989 153 H CB 0.589 30.391 29.762 0.067 0.000 1.696 153 H HN -0.015 nan 8.280 nan 0.000 0.574 154 A N 0.028 122.948 122.820 0.166 0.000 1.940 154 A HA -0.247 4.077 4.320 0.005 0.000 0.219 154 A C 2.197 179.843 177.584 0.104 0.000 1.176 154 A CA 1.874 53.998 52.037 0.145 0.000 0.631 154 A CB -0.242 18.831 19.000 0.123 0.000 0.814 154 A HN 0.386 nan 8.150 nan 0.000 0.446 155 Q N -1.445 118.406 119.800 0.085 0.000 2.083 155 Q HA -0.052 4.292 4.340 0.005 0.000 0.198 155 Q C 2.297 178.339 176.000 0.069 0.000 0.969 155 Q CA 1.230 57.070 55.803 0.063 0.000 0.838 155 Q CB -0.789 27.976 28.738 0.044 0.000 0.900 155 Q HN 0.767 nan 8.270 nan 0.000 0.436 156 L N 0.178 121.459 121.223 0.097 0.000 2.046 156 L HA -0.068 4.276 4.340 0.005 0.000 0.208 156 L C 2.087 179.008 176.870 0.084 0.000 1.077 156 L CA 1.815 56.709 54.840 0.091 0.000 0.747 156 L CB -0.415 41.718 42.059 0.123 0.000 0.896 156 L HN 0.274 nan 8.230 nan 0.000 0.432 157 L N -1.382 119.907 121.223 0.110 0.000 2.109 157 L HA -0.150 4.194 4.340 0.005 0.000 0.207 157 L C 2.452 179.351 176.870 0.050 0.000 1.086 157 L CA 1.030 55.934 54.840 0.108 0.000 0.760 157 L CB -0.408 41.758 42.059 0.178 0.000 0.910 157 L HN 0.241 nan 8.230 nan 0.000 0.437 158 I N 0.297 120.885 120.570 0.031 0.000 2.142 158 I HA -0.295 3.879 4.170 0.005 0.000 0.240 158 I C 2.852 178.974 176.117 0.008 0.000 1.078 158 I CA 1.353 62.651 61.300 -0.003 0.000 1.343 158 I CB -0.516 37.487 38.000 0.004 0.000 1.046 158 I HN 0.175 nan 8.210 nan 0.000 0.405 159 A N 0.690 123.524 122.820 0.024 0.000 1.917 159 A HA -0.254 4.069 4.320 0.005 0.000 0.219 159 A C 2.459 180.060 177.584 0.028 0.000 1.182 159 A CA 2.141 54.192 52.037 0.023 0.000 0.633 159 A CB -0.991 18.025 19.000 0.026 0.000 0.819 159 A HN 0.471 nan 8.150 nan 0.000 0.448 160 A N -1.210 121.635 122.820 0.040 0.000 2.121 160 A HA -0.003 4.320 4.320 0.005 0.000 0.218 160 A C 1.816 179.439 177.584 0.065 0.000 1.154 160 A CA 1.532 53.601 52.037 0.054 0.000 0.679 160 A CB -0.989 18.052 19.000 0.069 0.000 0.795 160 A HN 1.378 nan 8.150 nan 0.000 0.458 161 C N -3.435 115.892 119.300 0.045 0.000 3.226 161 C HA 0.508 4.971 4.460 0.005 0.000 0.258 161 C C 1.656 176.656 174.990 0.017 0.000 1.688 161 C CA -0.555 58.493 59.018 0.051 0.000 1.774 161 C CB -0.929 26.831 27.740 0.033 0.000 3.167 161 C HN 0.499 nan 8.230 nan 0.000 0.509 162 R N 1.585 122.088 120.500 0.006 0.000 2.139 162 R HA -0.103 4.240 4.340 0.005 0.000 0.243 162 R C 0.886 177.174 176.300 -0.020 0.000 1.145 162 R CA 1.930 58.022 56.100 -0.013 0.000 0.976 162 R CB -0.056 30.239 30.300 -0.009 0.000 0.866 162 R HN 0.680 nan 8.270 nan 0.000 0.449 163 D N -1.192 119.204 120.400 -0.007 0.000 2.369 163 D HA 0.153 4.797 4.640 0.005 0.000 0.211 163 D C 0.461 176.740 176.300 -0.035 0.000 1.077 163 D CA 0.451 54.432 54.000 -0.030 0.000 0.842 163 D CB 1.237 42.020 40.800 -0.028 0.000 0.947 163 D HN 0.272 nan 8.370 nan 0.000 0.509 164 G N 1.011 109.838 108.800 0.046 0.000 2.341 164 G HA2 0.326 4.289 3.960 0.005 0.000 0.300 164 G HA3 0.326 4.289 3.960 0.005 0.000 0.300 164 G C -2.121 173.007 174.900 0.380 0.000 1.706 164 G CA -0.789 44.422 45.100 0.184 0.000 0.916 164 G HN 0.009 nan 8.290 nan 0.000 0.716 165 I N 1.763 122.545 120.570 0.353 0.000 2.447 165 I HA 0.816 4.990 4.170 0.005 0.000 0.287 165 I C -1.262 174.857 176.117 0.003 0.000 1.023 165 I CA -1.749 59.647 61.300 0.162 0.000 1.083 165 I CB 1.591 39.578 38.000 -0.021 0.000 1.245 165 I HN 0.629 nan 8.210 nan 0.000 0.434 166 L N 7.304 128.277 121.223 -0.417 0.000 2.341 166 L HA 0.760 5.103 4.340 0.005 0.000 0.278 166 L C -0.792 175.942 176.870 -0.227 0.000 1.005 166 L CA 0.175 54.647 54.840 -0.614 0.000 0.818 166 L CB 1.873 43.014 42.059 -1.528 0.000 1.259 166 L HN 0.697 nan 8.230 nan 0.000 0.418 167 T N 4.704 119.224 114.554 -0.056 0.000 2.824 167 T HA 0.488 4.842 4.350 0.005 0.000 0.282 167 T C -1.105 173.667 174.700 0.119 0.000 0.993 167 T CA -0.304 61.855 62.100 0.098 0.000 0.967 167 T CB 0.313 69.325 68.868 0.240 0.000 0.960 167 T HN 0.759 nan 8.240 nan 0.000 0.441 168 C N 6.605 125.926 119.300 0.034 0.000 2.223 168 C HA 0.549 5.013 4.460 0.005 0.000 0.324 168 C C 0.429 175.381 174.990 -0.064 0.000 1.196 168 C CA -0.836 58.175 59.018 -0.011 0.000 1.628 168 C CB -1.449 26.243 27.740 -0.079 0.000 2.229 168 C HN 0.845 nan 8.230 nan 0.000 0.486 169 H N 1.044 120.102 119.070 -0.019 0.000 2.693 169 H HA 0.576 5.136 4.556 0.006 0.000 0.348 169 H C -0.440 174.856 175.328 -0.053 0.000 1.222 169 H CA -0.470 55.587 56.048 0.015 0.000 1.270 169 H CB 1.868 31.663 29.762 0.056 0.000 1.798 169 H HN 0.614 nan 8.280 nan 0.000 0.592 170 E N 0.659 120.917 120.200 0.097 0.000 2.393 170 E HA 0.132 4.485 4.350 0.005 0.000 0.273 170 E C -1.298 175.296 176.600 -0.010 0.000 0.918 170 E CA -0.812 55.563 56.400 -0.041 0.000 0.773 170 E CB 2.774 32.414 29.700 -0.100 0.000 1.275 170 E HN 0.408 nan 8.360 nan 0.000 0.451 171 D N 1.976 122.333 120.400 -0.073 0.000 2.453 171 D HA 0.099 4.742 4.640 0.005 0.000 0.238 171 D C 0.098 176.364 176.300 -0.057 0.000 1.088 171 D CA -0.465 53.531 54.000 -0.007 0.000 0.854 171 D CB 1.848 42.711 40.800 0.104 0.000 1.076 171 D HN 0.239 nan 8.370 nan 0.000 0.533 172 V N 4.724 124.578 119.914 -0.099 0.000 3.141 172 V HA -0.024 4.099 4.120 0.005 0.000 0.265 172 V C 1.564 177.629 176.094 -0.048 0.000 1.126 172 V CA 1.209 63.413 62.300 -0.160 0.000 1.141 172 V CB -0.269 31.244 31.823 -0.516 0.000 0.743 172 V HN 0.614 nan 8.190 nan 0.000 0.492 173 L N -0.230 120.987 121.223 -0.010 0.000 2.592 173 L HA 0.276 4.619 4.340 0.005 0.000 0.227 173 L C 0.830 177.715 176.870 0.025 0.000 1.127 173 L CA 0.308 55.162 54.840 0.023 0.000 0.884 173 L CB 0.209 42.282 42.059 0.024 0.000 1.065 173 L HN 0.277 nan 8.230 nan 0.000 0.457 174 S N 0.036 115.747 115.700 0.019 0.000 2.526 174 S HA 0.387 4.860 4.470 0.005 0.000 0.293 174 S C 0.786 175.372 174.600 -0.023 0.000 1.092 174 S CA -0.819 57.393 58.200 0.021 0.000 0.980 174 S CB 1.374 64.632 63.200 0.096 0.000 1.048 174 S HN 0.413 nan 8.310 nan 0.000 0.483 175 R N 2.095 122.586 120.500 -0.015 0.000 2.362 175 R HA 0.393 4.736 4.340 0.005 0.000 0.227 175 R C -0.310 175.965 176.300 -0.041 0.000 0.905 175 R CA -0.148 55.930 56.100 -0.036 0.000 1.067 175 R CB 0.170 30.474 30.300 0.007 0.000 1.078 175 R HN 0.474 nan 8.270 nan 0.000 0.516 176 E N 1.077 121.270 120.200 -0.010 0.000 2.199 176 E HA 0.517 4.871 4.350 0.005 0.000 0.269 176 E C -1.060 175.584 176.600 0.073 0.000 0.899 176 E CA -0.931 55.492 56.400 0.039 0.000 0.772 176 E CB 2.132 31.862 29.700 0.050 0.000 1.155 176 E HN 0.301 nan 8.360 nan 0.000 0.408 177 A N 2.613 125.480 122.820 0.078 0.000 2.304 177 A HA 0.603 4.926 4.320 0.005 0.000 0.271 177 A C -0.969 176.718 177.584 0.172 0.000 1.091 177 A CA -0.012 52.052 52.037 0.045 0.000 0.812 177 A CB 0.089 19.164 19.000 0.125 0.000 1.056 177 A HN 0.633 nan 8.150 nan 0.000 0.489 178 Y N -2.453 117.805 120.300 -0.070 0.000 2.750 178 Y HA 0.663 5.216 4.550 0.006 0.000 0.335 178 Y C -1.201 174.630 175.900 -0.114 0.000 1.252 178 Y CA -1.349 56.684 58.100 -0.113 0.000 1.064 178 Y CB 0.896 39.249 38.460 -0.178 0.000 1.321 178 Y HN 1.046 nan 8.280 nan 0.000 0.451 179 V N 1.284 121.174 119.914 -0.040 0.000 2.777 179 V HA 0.565 4.688 4.120 0.005 0.000 0.306 179 V C -2.148 173.904 176.094 -0.069 0.000 1.112 179 V CA -0.844 61.412 62.300 -0.073 0.000 0.917 179 V CB 1.721 33.517 31.823 -0.045 0.000 1.018 179 V HN 0.746 nan 8.190 nan 0.000 0.426 180 Y N 4.940 125.247 120.300 0.012 0.000 2.327 180 Y HA 0.703 5.256 4.550 0.005 0.000 0.336 180 Y C 0.868 176.719 175.900 -0.081 0.000 1.035 180 Y CA 0.341 58.411 58.100 -0.049 0.000 1.165 180 Y CB 1.800 40.235 38.460 -0.041 0.000 1.181 180 Y HN 0.833 nan 8.280 nan 0.000 0.494 181 S N 2.326 117.998 115.700 -0.047 0.000 2.632 181 S HA 0.830 5.303 4.470 0.005 0.000 0.289 181 S C -1.415 172.933 174.600 -0.421 0.000 1.115 181 S CA -0.872 57.357 58.200 0.048 0.000 0.889 181 S CB 1.505 64.891 63.200 0.310 0.000 1.116 181 S HN 0.340 nan 8.310 nan 0.000 0.486 182 F N 0.268 120.274 119.950 0.093 0.000 2.539 182 F HA 0.571 5.102 4.527 0.005 0.000 0.328 182 F C 0.137 175.925 175.800 -0.020 0.000 1.148 182 F CA -0.344 57.576 58.000 -0.133 0.000 0.940 182 F CB 2.103 40.979 39.000 -0.206 0.000 1.194 182 F HN 0.672 nan 8.300 nan 0.000 0.438 183 E N 3.645 123.890 120.200 0.075 0.000 2.356 183 E HA 0.311 4.664 4.350 0.005 0.000 0.275 183 E C -2.549 174.121 176.600 0.116 0.000 0.904 183 E CA -2.254 54.242 56.400 0.159 0.000 0.757 183 E CB 2.795 32.719 29.700 0.374 0.000 1.232 183 E HN 0.166 nan 8.360 nan 0.000 0.442 184 P HA 0.041 nan 4.420 nan 0.000 0.226 184 P C -0.856 176.514 177.300 0.117 0.000 1.783 184 P CA 0.298 63.447 63.100 0.081 0.000 0.980 184 P CB -0.039 31.686 31.700 0.042 0.000 1.967 185 S N -0.054 115.759 115.700 0.188 0.000 2.547 185 S HA 0.172 4.645 4.470 0.005 0.000 0.270 185 S C 0.960 175.760 174.600 0.335 0.000 1.150 185 S CA -0.363 57.977 58.200 0.234 0.000 0.850 185 S CB 1.429 64.782 63.200 0.255 0.000 1.118 185 S HN -0.068 nan 8.310 nan 0.000 0.461 186 Q N 0.878 120.824 119.800 0.244 0.000 2.297 186 Q HA 0.173 4.516 4.340 0.005 0.000 0.204 186 Q C 0.767 176.958 176.000 0.319 0.000 0.962 186 Q CA 1.129 57.093 55.803 0.268 0.000 0.879 186 Q CB 0.075 28.900 28.738 0.145 0.000 0.947 186 Q HN 0.643 nan 8.270 nan 0.000 0.462 187 V N 1.216 121.224 119.914 0.157 0.000 2.628 187 V HA 0.487 4.611 4.120 0.005 0.000 0.306 187 V C -2.670 173.167 176.094 -0.428 0.000 1.045 187 V CA -3.030 59.182 62.300 -0.146 0.000 0.905 187 V CB 2.148 33.922 31.823 -0.082 0.000 0.997 187 V HN 0.139 nan 8.190 nan 0.000 0.436 188 P HA 0.292 nan 4.420 nan 0.000 0.267 188 P C -0.048 177.119 177.300 -0.222 0.000 1.200 188 P CA 0.456 63.083 63.100 -0.787 0.000 0.772 188 P CB 0.634 31.919 31.700 -0.691 0.000 0.855 189 G N 1.257 110.044 108.800 -0.022 0.000 3.119 189 G HA2 0.310 4.274 3.960 0.005 0.000 0.206 189 G HA3 0.310 4.274 3.960 0.005 0.000 0.206 189 G C 0.811 175.757 174.900 0.077 0.000 1.313 189 G CA -0.505 44.620 45.100 0.043 0.000 1.010 189 G HN 0.423 nan 8.290 nan 0.000 0.578 190 R N -1.319 119.241 120.500 0.100 0.000 2.091 190 R HA -0.086 4.258 4.340 0.005 0.000 0.238 190 R C 2.081 178.468 176.300 0.145 0.000 1.136 190 R CA 2.141 58.300 56.100 0.099 0.000 0.959 190 R CB -0.684 29.670 30.300 0.091 0.000 0.856 190 R HN 0.370 nan 8.270 nan 0.000 0.437 191 F N 1.459 121.451 119.950 0.068 0.000 2.043 191 F HA -0.260 4.270 4.527 0.005 0.000 0.297 191 F C 2.129 177.996 175.800 0.112 0.000 1.121 191 F CA 2.404 60.464 58.000 0.100 0.000 1.199 191 F CB -0.701 38.371 39.000 0.120 0.000 0.968 191 F HN 0.072 nan 8.300 nan 0.000 0.478 192 S N 0.963 116.741 115.700 0.130 0.000 2.348 192 S HA -0.185 4.288 4.470 0.005 0.000 0.221 192 S C 2.118 176.685 174.600 -0.055 0.000 1.033 192 S CA 1.715 59.931 58.200 0.026 0.000 1.010 192 S CB -0.722 62.560 63.200 0.137 0.000 0.891 192 S HN 0.403 nan 8.310 nan 0.000 0.442 193 L N 0.997 122.204 121.223 -0.026 0.000 2.141 193 L HA -0.121 4.222 4.340 0.005 0.000 0.209 193 L C 2.327 179.172 176.870 -0.041 0.000 1.094 193 L CA 1.298 56.115 54.840 -0.038 0.000 0.763 193 L CB -0.528 41.514 42.059 -0.027 0.000 0.908 193 L HN 0.291 nan 8.230 nan 0.000 0.437 194 D N 0.139 120.517 120.400 -0.036 0.000 2.123 194 D HA -0.138 4.505 4.640 0.005 0.000 0.200 194 D C 2.324 178.578 176.300 -0.076 0.000 0.976 194 D CA 0.899 54.887 54.000 -0.020 0.000 0.831 194 D CB 0.127 40.954 40.800 0.046 0.000 0.974 194 D HN 0.153 nan 8.370 nan 0.000 0.469 195 L N 0.045 121.188 121.223 -0.134 0.000 2.017 195 L HA -0.117 4.227 4.340 0.005 0.000 0.208 195 L C 2.756 179.562 176.870 -0.107 0.000 1.073 195 L CA 0.808 55.560 54.840 -0.146 0.000 0.745 195 L CB -0.588 41.339 42.059 -0.220 0.000 0.894 195 L HN 0.092 nan 8.230 nan 0.000 0.432 196 R N 0.714 121.163 120.500 -0.085 0.000 2.083 196 R HA -0.203 4.140 4.340 0.005 0.000 0.237 196 R C 1.737 178.011 176.300 -0.044 0.000 1.137 196 R CA 2.196 58.266 56.100 -0.050 0.000 0.951 196 R CB -0.673 29.601 30.300 -0.042 0.000 0.851 196 R HN 0.373 nan 8.270 nan 0.000 0.434 197 D N -0.393 119.972 120.400 -0.058 0.000 2.144 197 D HA -0.101 4.542 4.640 0.005 0.000 0.199 197 D C 1.749 177.994 176.300 -0.091 0.000 0.984 197 D CA 1.725 55.689 54.000 -0.060 0.000 0.834 197 D CB -0.359 40.411 40.800 -0.051 0.000 0.955 197 D HN 0.301 nan 8.370 nan 0.000 0.465 198 T N 1.432 115.892 114.554 -0.156 0.000 2.684 198 T HA -0.094 4.260 4.350 0.005 0.000 0.267 198 T C 2.251 176.943 174.700 -0.013 0.000 1.036 198 T CA 0.661 62.625 62.100 -0.227 0.000 1.148 198 T CB -0.310 68.278 68.868 -0.467 0.000 0.863 198 T HN 0.142 nan 8.240 nan 0.000 0.436 199 L N 0.698 121.929 121.223 0.012 0.000 2.083 199 L HA 0.005 4.348 4.340 0.005 0.000 0.209 199 L C 3.040 179.991 176.870 0.136 0.000 1.083 199 L CA 1.300 56.216 54.840 0.127 0.000 0.752 199 L CB -1.075 41.042 42.059 0.097 0.000 0.899 199 L HN 0.362 nan 8.230 nan 0.000 0.433 200 G N -0.203 108.626 108.800 0.048 0.000 2.479 200 G HA2 -0.185 3.778 3.960 0.005 0.000 0.220 200 G HA3 -0.185 3.778 3.960 0.005 0.000 0.220 200 G C 1.516 176.383 174.900 -0.054 0.000 1.115 200 G CA 0.712 45.823 45.100 0.018 0.000 0.757 200 G HN 0.509 nan 8.290 nan 0.000 0.560 201 G N -0.839 107.892 108.800 -0.114 0.000 2.572 201 G HA2 0.042 4.006 3.960 0.005 0.000 0.216 201 G HA3 0.042 4.006 3.960 0.005 0.000 0.216 201 G C 1.319 175.901 174.900 -0.529 0.000 1.133 201 G CA 0.496 45.419 45.100 -0.296 0.000 0.791 201 G HN 0.493 nan 8.290 nan 0.000 0.538 202 Y N -1.466 118.613 120.300 -0.369 0.000 2.535 202 Y HA 0.456 5.009 4.550 0.005 0.000 0.266 202 Y C 0.174 175.535 175.900 -0.899 0.000 1.088 202 Y CA -0.534 57.121 58.100 -0.742 0.000 1.285 202 Y CB 0.590 38.342 38.460 -1.182 0.000 1.166 202 Y HN 0.009 nan 8.280 nan 0.000 0.525 203 F N -0.273 119.731 119.950 0.090 0.000 2.629 203 F HA 0.550 5.080 4.527 0.005 0.000 0.316 203 F C -2.516 173.294 175.800 0.015 0.000 1.081 203 F CA -3.307 54.718 58.000 0.041 0.000 0.954 203 F CB 0.584 39.602 39.000 0.030 0.000 1.337 203 F HN -0.356 nan 8.300 nan 0.000 0.474 204 P HA 0.186 nan 4.420 nan 0.000 0.272 204 P C -0.634 176.740 177.300 0.123 0.000 1.230 204 P CA -0.047 63.125 63.100 0.120 0.000 0.788 204 P CB 0.784 32.535 31.700 0.086 0.000 0.949 205 I N 0.738 121.353 120.570 0.075 0.000 2.488 205 I HA 0.235 4.408 4.170 0.005 0.000 0.299 205 I C 0.836 176.977 176.117 0.040 0.000 0.984 205 I CA -1.286 60.053 61.300 0.065 0.000 1.250 205 I CB 0.952 38.974 38.000 0.036 0.000 1.389 205 I HN 0.373 nan 8.210 nan 0.000 0.488 206 A N 5.894 128.741 122.820 0.044 0.000 2.785 206 A HA 0.246 4.569 4.320 0.005 0.000 0.294 206 A C 1.287 178.838 177.584 -0.056 0.000 1.597 206 A CA -0.188 51.832 52.037 -0.029 0.000 1.283 206 A CB -0.458 18.475 19.000 -0.111 0.000 1.088 206 A HN 0.619 nan 8.150 nan 0.000 0.568 207 V N 1.758 121.647 119.914 -0.042 0.000 2.392 207 V HA -0.137 3.987 4.120 0.005 0.000 0.249 207 V C 0.947 177.004 176.094 -0.062 0.000 1.059 207 V CA 2.407 64.681 62.300 -0.043 0.000 1.051 207 V CB -0.994 30.811 31.823 -0.030 0.000 0.658 207 V HN 1.071 nan 8.190 nan 0.000 0.455 208 D N -4.059 116.293 120.400 -0.079 0.000 2.768 208 D HA 0.571 5.214 4.640 0.005 0.000 0.327 208 D C -0.182 176.047 176.300 -0.117 0.000 1.302 208 D CA 0.203 54.148 54.000 -0.091 0.000 0.897 208 D CB 1.234 41.995 40.800 -0.065 0.000 1.420 208 D HN 0.427 nan 8.370 nan 0.000 0.494 209 G N -0.681 108.051 108.800 -0.114 0.000 2.318 209 G HA2 0.423 4.386 3.960 0.005 0.000 0.367 209 G HA3 0.423 4.386 3.960 0.005 0.000 0.367 209 G C -1.707 173.109 174.900 -0.140 0.000 1.260 209 G CA -0.203 44.824 45.100 -0.123 0.000 1.055 209 G HN 1.110 nan 8.290 nan 0.000 0.484 210 E N -1.019 119.093 120.200 -0.147 0.000 2.308 210 E HA 0.639 4.992 4.350 0.005 0.000 0.275 210 E C -1.033 175.463 176.600 -0.173 0.000 0.890 210 E CA -1.175 55.132 56.400 -0.154 0.000 0.754 210 E CB 2.188 31.827 29.700 -0.102 0.000 1.207 210 E HN 0.483 nan 8.360 nan 0.000 0.426 211 I N 3.590 124.038 120.570 -0.203 0.000 2.312 211 I HA 0.270 4.444 4.170 0.005 0.000 0.290 211 I C 0.149 176.230 176.117 -0.060 0.000 1.008 211 I CA 0.112 61.329 61.300 -0.139 0.000 1.226 211 I CB -0.233 37.664 38.000 -0.172 0.000 1.371 211 I HN 0.760 nan 8.210 nan 0.000 0.468 212 D N 4.919 125.304 120.400 -0.026 0.000 3.507 212 D HA -0.241 4.402 4.640 0.005 0.000 0.195 212 D C 0.902 177.184 176.300 -0.030 0.000 1.323 212 D CA 1.325 55.321 54.000 -0.007 0.000 1.106 212 D CB -0.577 40.240 40.800 0.028 0.000 0.619 212 D HN 0.606 nan 8.370 nan 0.000 0.732 213 A N -0.394 122.416 122.820 -0.017 0.000 2.276 213 A HA 0.351 4.674 4.320 0.005 0.000 0.212 213 A C 0.700 178.246 177.584 -0.062 0.000 1.230 213 A CA 0.274 52.300 52.037 -0.018 0.000 0.844 213 A CB -0.134 18.879 19.000 0.022 0.000 0.860 213 A HN 0.410 nan 8.150 nan 0.000 0.486 214 C N 2.566 121.785 119.300 -0.134 0.000 2.246 214 C HA 0.476 4.940 4.460 0.005 0.000 0.329 214 C C -2.298 172.590 174.990 -0.170 0.000 1.221 214 C CA -1.805 57.084 59.018 -0.215 0.000 1.697 214 C CB 0.556 28.044 27.740 -0.420 0.000 2.312 214 C HN 0.412 nan 8.230 nan 0.000 0.509 215 P HA 0.144 nan 4.420 nan 0.000 0.276 215 P C -0.474 176.736 177.300 -0.151 0.000 1.230 215 P CA 0.239 63.268 63.100 -0.119 0.000 0.776 215 P CB 0.974 32.631 31.700 -0.071 0.000 0.888 216 V N 3.870 123.672 119.914 -0.186 0.000 2.472 216 V HA 0.458 4.581 4.120 0.005 0.000 0.290 216 V C -0.277 175.736 176.094 -0.135 0.000 1.037 216 V CA -0.658 61.519 62.300 -0.204 0.000 0.908 216 V CB 1.011 32.638 31.823 -0.326 0.000 0.985 216 V HN 0.533 nan 8.190 nan 0.000 0.454 217 K N 4.624 124.963 120.400 -0.101 0.000 2.463 217 K HA 0.417 4.740 4.320 0.005 0.000 0.255 217 K C -0.518 176.043 176.600 -0.066 0.000 0.942 217 K CA -0.414 55.828 56.287 -0.074 0.000 0.814 217 K CB 0.980 33.445 32.500 -0.058 0.000 1.122 217 K HN 0.780 nan 8.250 nan 0.000 0.425 218 D N 3.653 124.019 120.400 -0.057 0.000 2.708 218 D HA -0.185 4.458 4.640 0.005 0.000 0.236 218 D C 0.619 176.898 176.300 -0.034 0.000 1.146 218 D CA 1.954 55.928 54.000 -0.043 0.000 0.662 218 D CB -1.185 39.589 40.800 -0.043 0.000 1.059 218 D HN 1.095 nan 8.370 nan 0.000 0.428 219 G N -1.583 107.198 108.800 -0.032 0.000 2.162 219 G HA2 -0.268 3.696 3.960 0.005 0.000 0.260 219 G HA3 -0.268 3.696 3.960 0.005 0.000 0.260 219 G C -0.009 174.890 174.900 -0.002 0.000 0.976 219 G CA 0.420 45.525 45.100 0.008 0.000 0.655 219 G HN 0.518 nan 8.290 nan 0.000 0.533 220 L N 0.548 121.743 121.223 -0.047 0.000 2.362 220 L HA 0.833 5.176 4.340 0.005 0.000 0.275 220 L C -0.348 176.474 176.870 -0.081 0.000 0.998 220 L CA -1.149 53.662 54.840 -0.049 0.000 0.820 220 L CB 1.710 43.744 42.059 -0.042 0.000 1.270 220 L HN 0.127 nan 8.230 nan 0.000 0.415 221 I N 4.837 125.342 120.570 -0.108 0.000 2.410 221 I HA 0.320 4.493 4.170 0.005 0.000 0.286 221 I C -1.275 174.850 176.117 0.013 0.000 1.009 221 I CA -0.431 60.805 61.300 -0.107 0.000 1.111 221 I CB 1.471 39.286 38.000 -0.307 0.000 1.262 221 I HN 0.418 nan 8.210 nan 0.000 0.443 222 F N 6.824 126.700 119.950 -0.124 0.000 2.444 222 F HA 0.442 4.972 4.527 0.005 0.000 0.342 222 F C 0.673 176.382 175.800 -0.152 0.000 1.121 222 F CA -0.644 57.269 58.000 -0.145 0.000 0.997 222 F CB 0.744 39.706 39.000 -0.062 0.000 1.130 222 F HN 0.493 nan 8.300 nan 0.000 0.454 223 N N 3.334 121.500 118.700 -0.891 0.000 2.725 223 N HA -0.313 4.431 4.740 0.005 0.000 0.251 223 N C -1.055 174.316 175.510 -0.230 0.000 1.031 223 N CA 0.954 53.585 53.050 -0.699 0.000 0.720 223 N CB -1.849 36.296 38.487 -0.570 0.000 0.930 223 N HN 0.772 nan 8.380 nan 0.000 0.543 224 H N -0.246 118.569 119.070 -0.426 0.000 2.597 224 H HA 0.475 5.034 4.556 0.005 0.000 0.303 224 H C -0.734 174.581 175.328 -0.022 0.000 1.057 224 H CA -0.396 55.606 56.048 -0.077 0.000 1.261 224 H CB 0.073 29.836 29.762 0.002 0.000 1.397 224 H HN 0.062 nan 8.280 nan 0.000 0.461 225 F N 4.963 124.749 119.950 -0.273 0.000 2.410 225 F HA 0.248 4.778 4.527 0.006 0.000 0.349 225 F C 0.183 175.752 175.800 -0.386 0.000 1.117 225 F CA -0.269 57.621 58.000 -0.183 0.000 1.104 225 F CB 1.074 40.030 39.000 -0.073 0.000 1.122 225 F HN 0.719 nan 8.300 nan 0.000 0.483 226 D N -1.035 119.293 120.400 -0.121 0.000 2.801 226 D HA 0.237 4.881 4.640 0.005 0.000 0.277 226 D C 0.205 176.522 176.300 0.028 0.000 1.125 226 D CA -0.617 53.341 54.000 -0.070 0.000 1.102 226 D CB 0.371 41.129 40.800 -0.071 0.000 1.400 226 D HN 0.305 nan 8.370 nan 0.000 0.601 227 T N -2.454 112.135 114.554 0.059 0.000 3.273 227 T HA 0.300 4.653 4.350 0.005 0.000 0.254 227 T C 0.578 175.398 174.700 0.200 0.000 1.002 227 T CA -0.218 61.958 62.100 0.127 0.000 0.913 227 T CB -1.135 67.805 68.868 0.119 0.000 1.056 227 T HN 0.507 nan 8.240 nan 0.000 0.576 228 S N 0.275 116.027 115.700 0.086 0.000 2.603 228 S HA 0.390 4.864 4.470 0.005 0.000 0.268 228 S C 0.822 175.367 174.600 -0.092 0.000 1.317 228 S CA -0.873 57.352 58.200 0.042 0.000 1.012 228 S CB 0.491 63.607 63.200 -0.140 0.000 0.926 228 S HN 0.214 nan 8.310 nan 0.000 0.539 229 F N 2.170 121.770 119.950 -0.583 0.000 2.091 229 F HA -0.112 4.418 4.527 0.006 0.000 0.299 229 F C 1.986 177.430 175.800 -0.592 0.000 1.103 229 F CA 2.349 59.699 58.000 -1.082 0.000 1.228 229 F CB -0.779 37.519 39.000 -1.171 0.000 0.984 229 F HN 0.768 nan 8.300 nan 0.000 0.477 230 E N 0.897 120.804 120.200 -0.488 0.000 2.038 230 E HA -0.171 4.182 4.350 0.005 0.000 0.195 230 E C 2.388 178.593 176.600 -0.658 0.000 1.000 230 E CA 1.554 57.650 56.400 -0.507 0.000 0.803 230 E CB -1.075 28.454 29.700 -0.285 0.000 0.750 230 E HN 0.444 nan 8.360 nan 0.000 0.448 231 A N 0.641 123.100 122.820 -0.602 0.000 1.908 231 A HA -0.248 4.076 4.320 0.005 0.000 0.218 231 A C 2.425 179.781 177.584 -0.380 0.000 1.181 231 A CA 1.574 53.199 52.037 -0.687 0.000 0.627 231 A CB -1.245 17.566 19.000 -0.315 0.000 0.818 231 A HN 0.486 nan 8.150 nan 0.000 0.445 232 C N -0.670 118.453 119.300 -0.295 0.000 2.429 232 C HA -0.032 4.431 4.460 0.005 0.000 0.277 232 C C 2.626 177.424 174.990 -0.319 0.000 1.262 232 C CA 1.186 60.084 59.018 -0.199 0.000 1.733 232 C CB -1.509 26.194 27.740 -0.062 0.000 2.010 232 C HN 0.599 nan 8.230 nan 0.000 0.483 233 L N 0.112 121.046 121.223 -0.481 0.000 2.093 233 L HA -0.087 4.256 4.340 0.005 0.000 0.208 233 L C 2.615 179.265 176.870 -0.368 0.000 1.085 233 L CA 1.116 55.686 54.840 -0.450 0.000 0.755 233 L CB -0.552 41.134 42.059 -0.622 0.000 0.904 233 L HN 0.236 nan 8.230 nan 0.000 0.435 234 V N -0.369 119.286 119.914 -0.431 0.000 2.295 234 V HA -0.240 3.883 4.120 0.005 0.000 0.246 234 V C 2.679 178.606 176.094 -0.278 0.000 1.049 234 V CA 1.519 63.611 62.300 -0.348 0.000 1.024 234 V CB -0.595 30.903 31.823 -0.542 0.000 0.648 234 V HN 0.417 nan 8.190 nan 0.000 0.447 235 R N 0.223 120.515 120.500 -0.348 0.000 2.096 235 R HA -0.091 4.252 4.340 0.005 0.000 0.235 235 R C 2.361 178.179 176.300 -0.804 0.000 1.127 235 R CA 1.583 57.283 56.100 -0.666 0.000 0.968 235 R CB -0.949 28.737 30.300 -1.024 0.000 0.861 235 R HN 0.500 nan 8.270 nan 0.000 0.440 236 S N -0.912 114.461 115.700 -0.544 0.000 2.515 236 S HA 0.045 4.518 4.470 0.005 0.000 0.231 236 S C 1.328 175.853 174.600 -0.124 0.000 0.987 236 S CA 1.071 59.146 58.200 -0.209 0.000 0.936 236 S CB 0.416 63.591 63.200 -0.042 0.000 0.766 236 S HN 0.679 nan 8.310 nan 0.000 0.528 237 G N 0.144 108.843 108.800 -0.168 0.000 2.559 237 G HA2 0.064 4.027 3.960 0.005 0.000 0.202 237 G HA3 0.064 4.027 3.960 0.005 0.000 0.202 237 G C 0.056 174.897 174.900 -0.099 0.000 0.992 237 G CA -0.328 44.709 45.100 -0.105 0.000 0.764 237 G HN 0.639 nan 8.290 nan 0.000 0.525 238 A N 0.883 123.624 122.820 -0.132 0.000 2.484 238 A HA 0.604 4.927 4.320 0.005 0.000 0.268 238 A C 1.418 178.942 177.584 -0.100 0.000 1.114 238 A CA 0.710 52.680 52.037 -0.112 0.000 0.780 238 A CB 0.088 18.997 19.000 -0.150 0.000 1.061 238 A HN 0.434 nan 8.150 nan 0.000 0.505 239 R N 1.135 121.588 120.500 -0.079 0.000 2.092 239 R HA -0.015 4.328 4.340 0.005 0.000 0.231 239 R C 0.520 176.757 176.300 -0.104 0.000 1.119 239 R CA 1.751 57.803 56.100 -0.081 0.000 0.970 239 R CB -0.300 29.953 30.300 -0.078 0.000 0.864 239 R HN 0.801 nan 8.270 nan 0.000 0.440 240 V N -3.690 116.135 119.914 -0.147 0.000 3.049 240 V HA 0.870 4.993 4.120 0.005 0.000 0.309 240 V C -0.525 175.546 176.094 -0.038 0.000 1.148 240 V CA -0.963 61.202 62.300 -0.224 0.000 0.990 240 V CB 2.018 33.380 31.823 -0.769 0.000 1.039 240 V HN 0.126 nan 8.190 nan 0.000 0.430 241 G N 0.733 109.634 108.800 0.170 0.000 2.659 241 G HA2 0.976 4.939 3.960 0.005 0.000 0.296 241 G HA3 0.976 4.939 3.960 0.005 0.000 0.296 241 G C -1.054 174.207 174.900 0.602 0.000 1.369 241 G CA -0.350 44.942 45.100 0.320 0.000 0.937 241 G HN 1.802 nan 8.290 nan 0.000 0.485 242 A N -0.413 122.677 122.820 0.451 0.000 2.455 242 A HA 0.637 4.960 4.320 0.005 0.000 0.300 242 A C -0.853 176.833 177.584 0.169 0.000 1.040 242 A CA -0.506 51.726 52.037 0.325 0.000 0.697 242 A CB 1.504 20.627 19.000 0.205 0.000 1.265 242 A HN 1.789 nan 8.150 nan 0.000 0.407 243 C N 3.641 123.053 119.300 0.186 0.000 2.294 243 C HA 0.728 5.192 4.460 0.005 0.000 0.319 243 C C 0.691 175.759 174.990 0.130 0.000 1.164 243 C CA 0.142 59.242 59.018 0.137 0.000 1.497 243 C CB -0.967 26.804 27.740 0.052 0.000 2.061 243 C HN 1.053 nan 8.230 nan 0.000 0.438 244 T N 2.615 117.196 114.554 0.045 0.000 2.910 244 T HA 0.504 4.858 4.350 0.005 0.000 0.293 244 T C -0.437 174.210 174.700 -0.089 0.000 1.015 244 T CA -0.155 61.919 62.100 -0.043 0.000 1.094 244 T CB 1.120 69.948 68.868 -0.066 0.000 0.968 244 T HN 0.730 nan 8.240 nan 0.000 0.521 245 E N 2.798 122.822 120.200 -0.293 0.000 2.267 245 E HA 0.249 4.602 4.350 0.005 0.000 0.248 245 E C -0.149 176.201 176.600 -0.417 0.000 0.899 245 E CA -0.558 55.573 56.400 -0.448 0.000 0.764 245 E CB 1.554 30.595 29.700 -1.100 0.000 1.227 245 E HN 0.912 nan 8.360 nan 0.000 0.421 246 T N 0.201 114.587 114.554 -0.281 0.000 2.910 246 T HA 0.406 4.759 4.350 0.005 0.000 0.293 246 T C -2.320 172.118 174.700 -0.438 0.000 1.015 246 T CA -1.933 59.955 62.100 -0.353 0.000 1.094 246 T CB 1.248 69.952 68.868 -0.275 0.000 0.968 246 T HN 0.057 nan 8.240 nan 0.000 0.521 247 P HA 0.331 nan 4.420 nan 0.000 0.287 247 P C 0.096 177.149 177.300 -0.412 0.000 1.307 247 P CA -0.554 62.282 63.100 -0.441 0.000 0.777 247 P CB 0.914 32.346 31.700 -0.447 0.000 0.883 248 A N 4.051 126.717 122.820 -0.257 0.000 2.238 248 A HA 0.060 4.383 4.320 0.005 0.000 0.208 248 A C 1.685 179.239 177.584 -0.051 0.000 1.177 248 A CA 0.434 52.327 52.037 -0.240 0.000 0.804 248 A CB -0.799 18.091 19.000 -0.183 0.000 0.823 248 A HN 0.528 nan 8.150 nan 0.000 0.482 249 L N -0.653 120.548 121.223 -0.036 0.000 2.558 249 L HA 0.030 4.373 4.340 0.005 0.000 0.225 249 L C 0.848 177.743 176.870 0.042 0.000 1.128 249 L CA 0.090 54.970 54.840 0.065 0.000 0.868 249 L CB -0.145 41.944 42.059 0.051 0.000 1.006 249 L HN 0.381 nan 8.230 nan 0.000 0.454 250 Q N 0.140 119.903 119.800 -0.062 0.000 2.185 250 Q HA 0.134 4.477 4.340 0.005 0.000 0.225 250 Q C -0.029 175.978 176.000 0.011 0.000 0.983 250 Q CA -0.532 55.270 55.803 -0.003 0.000 0.950 250 Q CB 0.513 29.233 28.738 -0.030 0.000 1.176 250 Q HN 0.063 nan 8.270 nan 0.000 0.510 251 N N 0.802 119.557 118.700 0.091 0.000 2.412 251 N HA -0.115 4.628 4.740 0.005 0.000 0.258 251 N C 0.557 176.074 175.510 0.012 0.000 1.236 251 N CA 0.166 53.271 53.050 0.091 0.000 0.882 251 N CB 0.298 38.852 38.487 0.112 0.000 1.066 251 N HN 0.503 nan 8.380 nan 0.000 0.465 252 F N 4.325 124.174 119.950 -0.168 0.000 2.095 252 F HA -0.200 4.330 4.527 0.005 0.000 0.298 252 F C 1.746 177.475 175.800 -0.120 0.000 1.104 252 F CA 1.625 59.452 58.000 -0.289 0.000 1.232 252 F CB 0.064 38.902 39.000 -0.270 0.000 0.987 252 F HN 0.546 nan 8.300 nan 0.000 0.475 253 D N -0.294 120.105 120.400 -0.001 0.000 2.178 253 D HA -0.161 4.482 4.640 0.005 0.000 0.201 253 D C 2.211 178.429 176.300 -0.137 0.000 0.980 253 D CA 0.816 54.772 54.000 -0.074 0.000 0.842 253 D CB -0.356 40.462 40.800 0.030 0.000 0.948 253 D HN 0.415 nan 8.370 nan 0.000 0.472 254 Q N 0.488 120.250 119.800 -0.063 0.000 2.124 254 Q HA -0.081 4.262 4.340 0.005 0.000 0.202 254 Q C 2.239 178.197 176.000 -0.070 0.000 0.977 254 Q CA 0.904 56.684 55.803 -0.037 0.000 0.850 254 Q CB -0.090 28.702 28.738 0.090 0.000 0.901 254 Q HN 0.332 nan 8.270 nan 0.000 0.429 255 R N -0.435 120.028 120.500 -0.062 0.000 2.075 255 R HA -0.064 4.280 4.340 0.005 0.000 0.232 255 R C 2.459 178.575 176.300 -0.306 0.000 1.126 255 R CA 1.033 57.052 56.100 -0.136 0.000 0.963 255 R CB -0.402 29.677 30.300 -0.368 0.000 0.858 255 R HN 0.021 nan 8.270 nan 0.000 0.435 256 V N 1.522 121.185 119.914 -0.419 0.000 2.287 256 V HA -0.270 3.853 4.120 0.005 0.000 0.248 256 V C 2.257 178.183 176.094 -0.280 0.000 1.053 256 V CA 1.847 63.978 62.300 -0.281 0.000 1.027 256 V CB -0.480 31.246 31.823 -0.162 0.000 0.646 256 V HN 0.291 nan 8.190 nan 0.000 0.447 257 L N -0.147 120.847 121.223 -0.382 0.000 2.093 257 L HA -0.131 4.213 4.340 0.005 0.000 0.208 257 L C 2.722 179.208 176.870 -0.641 0.000 1.085 257 L CA 1.431 55.988 54.840 -0.471 0.000 0.755 257 L CB -0.811 41.055 42.059 -0.321 0.000 0.904 257 L HN 0.370 nan 8.230 nan 0.000 0.435 258 A N 0.144 122.430 122.820 -0.891 0.000 1.902 258 A HA -0.204 4.119 4.320 0.005 0.000 0.217 258 A C 2.101 179.442 177.584 -0.405 0.000 1.181 258 A CA 1.712 53.128 52.037 -1.035 0.000 0.623 258 A CB -0.574 18.086 19.000 -0.567 0.000 0.818 258 A HN 0.436 nan 8.150 nan 0.000 0.443 259 N N -0.232 118.316 118.700 -0.253 0.000 2.120 259 N HA -0.131 4.612 4.740 0.005 0.000 0.188 259 N C 2.069 177.532 175.510 -0.078 0.000 1.024 259 N CA 1.504 54.472 53.050 -0.138 0.000 0.852 259 N CB -0.204 38.217 38.487 -0.111 0.000 1.003 259 N HN 0.487 nan 8.380 nan 0.000 0.424 260 S N 0.620 116.300 115.700 -0.033 0.000 2.383 260 S HA -0.022 4.452 4.470 0.005 0.000 0.227 260 S C 2.012 176.715 174.600 0.172 0.000 1.026 260 S CA 1.169 59.461 58.200 0.153 0.000 0.981 260 S CB -0.084 63.301 63.200 0.308 0.000 0.818 260 S HN 0.391 nan 8.310 nan 0.000 0.472 261 A N 1.656 124.523 122.820 0.077 0.000 1.898 261 A HA 0.435 4.758 4.320 0.005 0.000 0.216 261 A C 1.478 179.192 177.584 0.217 0.000 1.181 261 A CA 1.204 53.363 52.037 0.203 0.000 0.620 261 A CB -1.338 17.779 19.000 0.195 0.000 0.819 261 A HN 0.745 nan 8.150 nan 0.000 0.442 265 H N 0.833 119.988 119.070 0.142 0.000 2.387 265 H HA 0.170 4.729 4.556 0.005 0.000 0.299 265 H C 1.809 177.216 175.328 0.131 0.000 1.090 265 H CA 1.952 58.066 56.048 0.110 0.000 1.332 265 H CB -0.251 29.556 29.762 0.075 0.000 1.386 265 H HN 0.328 nan 8.280 nan 0.000 0.516 266 F N 1.047 121.073 119.950 0.126 0.000 2.069 266 F HA -0.226 4.304 4.527 0.005 0.000 0.298 266 F C 1.898 177.791 175.800 0.155 0.000 1.113 266 F CA 1.400 59.471 58.000 0.117 0.000 1.214 266 F CB -0.615 38.431 39.000 0.077 0.000 0.978 266 F HN 0.057 nan 8.300 nan 0.000 0.474 267 L N 0.007 121.268 121.223 0.064 0.000 2.042 267 L HA -0.221 4.123 4.340 0.005 0.000 0.210 267 L C 2.837 179.687 176.870 -0.034 0.000 1.076 267 L CA 1.267 56.091 54.840 -0.026 0.000 0.749 267 L CB -1.377 40.777 42.059 0.160 0.000 0.893 267 L HN 0.309 nan 8.230 nan 0.000 0.432 268 A N 0.224 123.050 122.820 0.009 0.000 1.877 268 A HA -0.158 4.165 4.320 0.005 0.000 0.216 268 A C 2.245 179.828 177.584 -0.002 0.000 1.186 268 A CA 1.383 53.414 52.037 -0.010 0.000 0.620 268 A CB -0.716 18.251 19.000 -0.054 0.000 0.822 268 A HN 0.339 nan 8.150 nan 0.000 0.443 269 L N -0.959 120.281 121.223 0.029 0.000 2.083 269 L HA -0.230 4.113 4.340 0.005 0.000 0.209 269 L C 2.150 179.044 176.870 0.039 0.000 1.083 269 L CA 1.149 56.040 54.840 0.086 0.000 0.752 269 L CB -0.399 41.785 42.059 0.207 0.000 0.899 269 L HN 0.476 nan 8.230 nan 0.000 0.433 270 C N -0.815 118.433 119.300 -0.086 0.000 2.697 270 C HA 0.490 4.954 4.460 0.005 0.000 0.267 270 C C 1.314 176.243 174.990 -0.102 0.000 1.278 270 C CA -0.417 58.508 59.018 -0.154 0.000 1.708 270 C CB -1.292 26.212 27.740 -0.393 0.000 1.860 270 C HN 0.434 nan 8.230 nan 0.000 0.589 271 A N 0.000 122.784 122.820 -0.060 0.000 2.254 271 A HA 0.000 4.323 4.320 0.005 0.000 0.244 271 A CA 0.000 52.022 52.037 -0.026 0.000 0.836 271 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 271 A HN 0.000 nan 8.150 nan 0.000 0.486