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 1lrl_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVLVTGGSG YIGSHTCVQL LQNGHDVIIL DNLCNSKRSV LPVIERLGGK DATA SEQUENCE HPTFVEGDIR NEALMTEILH DHAIDTVIHF AGLKAVGESV QKPLEYYDNN DATA SEQUENCE VNGTLRLISA MRAANVKNFI FSSSATVYGD NPKIPYVESF PTGTPQSPYG DATA SEQUENCE KSKLMVEQIL TDLQKAQPDW SIALLRYFNP VGAHPSGDMG EDPQGIPNNL DATA SEQUENCE MPYIAQVAVG RRDSLAIFGN DYPTEDGTGV RDYIHVMDLA DGHVVAMEKL DATA SEQUENCE ANKPGVHIYN LGAGVGNSVL DVVNAFSKAC GKPVNYHFAP RREGDLPACW DATA SEQUENCE ADASKADREL NWRVTRTLDE MAQDTWHWQS RHPQGYPD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.392 176.300 0.154 0.000 1.140 1 M CA 0.000 55.434 55.300 0.224 0.000 0.988 1 M CB 0.000 32.659 32.600 0.098 0.000 1.302 2 R N 1.070 121.611 120.500 0.069 0.000 2.215 2 R HA 0.674 5.010 4.340 -0.007 0.000 0.336 2 R C -1.199 175.105 176.300 0.007 0.000 0.996 2 R CA -0.609 55.522 56.100 0.052 0.000 0.847 2 R CB 1.864 32.200 30.300 0.060 0.000 1.127 2 R HN 0.487 nan 8.270 nan 0.000 0.465 3 V N 5.579 125.488 119.914 -0.009 0.000 2.540 3 V HA 0.421 4.537 4.120 -0.007 0.000 0.302 3 V C -1.207 174.865 176.094 -0.037 0.000 1.035 3 V CA -1.094 61.180 62.300 -0.043 0.000 0.873 3 V CB 1.719 33.483 31.823 -0.098 0.000 0.992 3 V HN 0.574 nan 8.190 nan 0.000 0.428 4 L N 7.743 128.946 121.223 -0.034 0.000 2.264 4 L HA 0.631 4.967 4.340 -0.007 0.000 0.289 4 L C -0.556 176.311 176.870 -0.005 0.000 1.044 4 L CA 0.248 55.070 54.840 -0.031 0.000 0.807 4 L CB 1.535 43.581 42.059 -0.021 0.000 1.192 4 L HN 0.526 nan 8.230 nan 0.000 0.425 5 V N 4.533 124.460 119.914 0.021 0.000 2.293 5 V HA 0.328 4.444 4.120 -0.007 0.000 0.275 5 V C 0.480 176.654 176.094 0.134 0.000 1.021 5 V CA -0.384 61.970 62.300 0.091 0.000 0.815 5 V CB 0.860 32.764 31.823 0.134 0.000 1.025 5 V HN 0.901 nan 8.190 nan 0.000 0.448 6 T N 1.074 115.728 114.554 0.166 0.000 2.918 6 T HA 0.503 4.849 4.350 -0.007 0.000 0.302 6 T C 1.240 176.100 174.700 0.266 0.000 1.045 6 T CA 0.545 62.771 62.100 0.210 0.000 1.114 6 T CB 1.330 70.403 68.868 0.342 0.000 0.965 6 T HN 1.717 nan 8.240 nan 0.000 0.540 7 G N 1.670 110.589 108.800 0.197 0.000 2.148 7 G HA2 -0.216 3.740 3.960 -0.007 0.000 0.254 7 G HA3 -0.216 3.740 3.960 -0.007 0.000 0.254 7 G C 1.181 176.144 174.900 0.105 0.000 0.981 7 G CA 0.264 45.468 45.100 0.172 0.000 0.670 7 G HN 1.482 nan 8.290 nan 0.000 0.528 8 G N 0.724 109.597 108.800 0.121 0.000 2.507 8 G HA2 -0.061 3.895 3.960 -0.007 0.000 0.221 8 G HA3 -0.061 3.895 3.960 -0.007 0.000 0.221 8 G C 1.896 176.774 174.900 -0.037 0.000 1.119 8 G CA 1.955 47.085 45.100 0.050 0.000 0.751 8 G HN 1.644 nan 8.290 nan 0.000 0.574 9 S N 0.000 115.699 115.700 -0.003 0.000 2.575 9 S HA 0.398 4.864 4.470 -0.007 0.000 0.215 9 S C 1.411 175.935 174.600 -0.126 0.000 0.966 9 S CA 0.158 58.303 58.200 -0.091 0.000 0.911 9 S CB 0.330 63.486 63.200 -0.075 0.000 0.780 9 S HN 0.528 nan 8.310 nan 0.000 0.514 10 G N 0.589 109.334 108.800 -0.091 0.000 2.570 10 G HA2 0.298 4.255 3.960 -0.007 0.000 0.276 10 G HA3 0.298 4.255 3.960 -0.007 0.000 0.276 10 G C 0.347 175.225 174.900 -0.037 0.000 1.346 10 G CA -0.367 44.702 45.100 -0.051 0.000 1.034 10 G HN 0.162 nan 8.290 nan 0.000 0.512 11 Y N -0.005 120.228 120.300 -0.112 0.000 2.036 11 Y HA -0.171 4.375 4.550 -0.007 0.000 0.273 11 Y C 2.675 178.508 175.900 -0.111 0.000 1.135 11 Y CA 1.992 60.051 58.100 -0.068 0.000 1.106 11 Y CB -0.584 37.848 38.460 -0.047 0.000 0.976 11 Y HN 0.290 nan 8.280 nan 0.000 0.483 12 I N 0.122 120.407 120.570 -0.474 0.000 2.179 12 I HA -0.227 3.939 4.170 -0.007 0.000 0.242 12 I C 2.735 178.289 176.117 -0.938 0.000 1.088 12 I CA 1.484 62.302 61.300 -0.804 0.000 1.357 12 I CB -1.218 36.298 38.000 -0.807 0.000 1.051 12 I HN 0.369 nan 8.210 nan 0.000 0.409 13 G N 1.005 109.118 108.800 -1.146 0.000 2.446 13 G HA2 -0.305 3.651 3.960 -0.007 0.000 0.217 13 G HA3 -0.305 3.651 3.960 -0.007 0.000 0.217 13 G C 1.822 176.480 174.900 -0.403 0.000 1.168 13 G CA 1.310 45.842 45.100 -0.947 0.000 0.771 13 G HN 0.517 nan 8.290 nan 0.000 0.551 14 S N 0.746 116.262 115.700 -0.306 0.000 2.359 14 S HA -0.256 4.210 4.470 -0.007 0.000 0.223 14 S C 2.042 176.470 174.600 -0.287 0.000 1.039 14 S CA 1.928 59.963 58.200 -0.275 0.000 1.042 14 S CB -0.872 62.142 63.200 -0.311 0.000 0.915 14 S HN 0.546 nan 8.310 nan 0.000 0.439 15 H N 1.554 120.478 119.070 -0.242 0.000 2.353 15 H HA 0.023 4.575 4.556 -0.006 0.000 0.300 15 H C 2.542 177.797 175.328 -0.122 0.000 1.090 15 H CA 1.942 57.897 56.048 -0.155 0.000 1.327 15 H CB -0.915 28.723 29.762 -0.207 0.000 1.383 15 H HN 0.433 nan 8.280 nan 0.000 0.508 16 T N -0.480 114.025 114.554 -0.080 0.000 2.788 16 T HA -0.196 4.150 4.350 -0.007 0.000 0.268 16 T C 2.334 177.043 174.700 0.015 0.000 1.044 16 T CA 1.333 63.424 62.100 -0.015 0.000 1.139 16 T CB -0.602 68.273 68.868 0.011 0.000 0.867 16 T HN 0.473 nan 8.240 nan 0.000 0.454 17 C N 0.821 120.100 119.300 -0.034 0.000 2.429 17 C HA -0.008 4.448 4.460 -0.007 0.000 0.277 17 C C 2.845 177.826 174.990 -0.014 0.000 1.262 17 C CA 0.125 59.131 59.018 -0.021 0.000 1.733 17 C CB -1.164 26.541 27.740 -0.058 0.000 2.010 17 C HN 0.356 nan 8.230 nan 0.000 0.483 18 V N 0.959 120.849 119.914 -0.040 0.000 2.287 18 V HA -0.259 3.858 4.120 -0.007 0.000 0.248 18 V C 2.643 178.763 176.094 0.042 0.000 1.053 18 V CA 1.920 64.207 62.300 -0.021 0.000 1.027 18 V CB -0.699 31.095 31.823 -0.048 0.000 0.646 18 V HN 0.570 nan 8.190 nan 0.000 0.447 19 Q N -0.589 119.253 119.800 0.070 0.000 2.167 19 Q HA -0.109 4.227 4.340 -0.007 0.000 0.202 19 Q C 2.265 178.331 176.000 0.110 0.000 0.970 19 Q CA 1.356 57.215 55.803 0.093 0.000 0.855 19 Q CB -0.425 28.373 28.738 0.100 0.000 0.911 19 Q HN 0.549 nan 8.270 nan 0.000 0.438 20 L N 0.209 121.499 121.223 0.112 0.000 2.017 20 L HA -0.193 4.143 4.340 -0.007 0.000 0.208 20 L C 2.440 179.428 176.870 0.198 0.000 1.073 20 L CA 0.985 55.937 54.840 0.186 0.000 0.745 20 L CB -0.495 41.629 42.059 0.108 0.000 0.894 20 L HN 0.176 nan 8.230 nan 0.000 0.432 21 L N -0.960 120.322 121.223 0.099 0.000 2.083 21 L HA -0.236 4.100 4.340 -0.007 0.000 0.209 21 L C 2.623 179.517 176.870 0.041 0.000 1.083 21 L CA 1.182 56.059 54.840 0.062 0.000 0.752 21 L CB -0.458 41.618 42.059 0.027 0.000 0.899 21 L HN 0.335 nan 8.230 nan 0.000 0.433 22 Q N -0.215 119.614 119.800 0.048 0.000 2.226 22 Q HA -0.165 4.171 4.340 -0.007 0.000 0.204 22 Q C 1.365 177.373 176.000 0.014 0.000 0.975 22 Q CA 1.143 56.968 55.803 0.036 0.000 0.866 22 Q CB -0.003 28.766 28.738 0.052 0.000 0.915 22 Q HN 0.445 nan 8.270 nan 0.000 0.440 23 N N -0.971 117.742 118.700 0.021 0.000 2.398 23 N HA 0.063 4.799 4.740 -0.007 0.000 0.188 23 N C 0.359 175.731 175.510 -0.230 0.000 1.122 23 N CA 0.840 53.853 53.050 -0.061 0.000 0.866 23 N CB 0.949 39.447 38.487 0.019 0.000 0.970 23 N HN 0.329 nan 8.380 nan 0.000 0.462 24 G N 0.277 108.994 108.800 -0.137 0.000 2.137 24 G HA2 -0.247 3.709 3.960 -0.007 0.000 0.237 24 G HA3 -0.247 3.709 3.960 -0.007 0.000 0.237 24 G C -0.151 174.637 174.900 -0.187 0.000 1.002 24 G CA -0.129 44.883 45.100 -0.146 0.000 0.702 24 G HN 0.430 nan 8.290 nan 0.000 0.515 25 H N 0.403 119.482 119.070 0.016 0.000 2.509 25 H HA 0.341 4.893 4.556 -0.006 0.000 0.359 25 H C -0.309 175.028 175.328 0.015 0.000 1.253 25 H CA -0.058 55.999 56.048 0.015 0.000 1.373 25 H CB 0.822 30.591 29.762 0.013 0.000 1.555 25 H HN 0.240 nan 8.280 nan 0.000 0.586 26 D N 1.598 122.098 120.400 0.167 0.000 2.274 26 D HA 0.209 4.845 4.640 -0.007 0.000 0.239 26 D C -0.332 176.009 176.300 0.069 0.000 1.104 26 D CA -0.294 53.764 54.000 0.097 0.000 0.840 26 D CB 2.025 42.878 40.800 0.089 0.000 1.100 26 D HN 0.070 nan 8.370 nan 0.000 0.477 27 V N 3.456 123.387 119.914 0.029 0.000 2.459 27 V HA 0.374 4.490 4.120 -0.007 0.000 0.295 27 V C 0.052 176.109 176.094 -0.063 0.000 1.029 27 V CA -0.786 61.508 62.300 -0.010 0.000 0.874 27 V CB 1.580 33.398 31.823 -0.008 0.000 0.985 27 V HN 0.326 nan 8.190 nan 0.000 0.438 28 I N 5.776 126.291 120.570 -0.090 0.000 2.355 28 I HA 0.460 4.626 4.170 -0.007 0.000 0.288 28 I C -0.189 175.869 176.117 -0.099 0.000 0.999 28 I CA 0.031 61.230 61.300 -0.169 0.000 1.163 28 I CB 1.473 39.259 38.000 -0.355 0.000 1.316 28 I HN 0.405 nan 8.210 nan 0.000 0.454 29 I N 6.432 126.969 120.570 -0.056 0.000 2.336 29 I HA 0.326 4.492 4.170 -0.007 0.000 0.292 29 I C -0.751 175.323 176.117 -0.071 0.000 0.991 29 I CA -0.711 60.601 61.300 0.019 0.000 1.227 29 I CB 1.414 39.512 38.000 0.164 0.000 1.366 29 I HN 0.323 nan 8.210 nan 0.000 0.466 30 L N 7.334 128.524 121.223 -0.054 0.000 2.298 30 L HA 0.571 4.907 4.340 -0.007 0.000 0.284 30 L C -1.479 175.366 176.870 -0.041 0.000 1.013 30 L CA 0.206 54.969 54.840 -0.128 0.000 0.824 30 L CB 1.150 43.166 42.059 -0.070 0.000 1.221 30 L HN 0.649 nan 8.230 nan 0.000 0.418 31 D N 3.259 123.607 120.400 -0.086 0.000 2.859 31 D HA 0.183 4.820 4.640 -0.007 0.000 0.223 31 D C 0.206 176.541 176.300 0.059 0.000 1.218 31 D CA -0.223 53.822 54.000 0.073 0.000 0.850 31 D CB 2.020 42.961 40.800 0.235 0.000 1.656 31 D HN 0.662 nan 8.370 nan 0.000 0.484 32 N N 3.576 122.318 118.700 0.070 0.000 2.398 32 N HA 0.006 4.742 4.740 -0.007 0.000 0.188 32 N C 1.085 176.649 175.510 0.091 0.000 1.122 32 N CA 0.141 53.229 53.050 0.063 0.000 0.866 32 N CB -0.339 38.175 38.487 0.044 0.000 0.970 32 N HN 0.633 nan 8.380 nan 0.000 0.462 33 L N -0.813 120.481 121.223 0.118 0.000 4.429 33 L HA -0.329 4.007 4.340 -0.007 0.000 0.422 33 L C 1.518 178.427 176.870 0.064 0.000 1.149 33 L CA 0.634 55.533 54.840 0.100 0.000 0.972 33 L CB -2.832 39.300 42.059 0.121 0.000 2.059 33 L HN 0.561 nan 8.230 nan 0.000 0.870 34 C N -2.587 116.747 119.300 0.056 0.000 2.448 34 C HA 0.103 4.559 4.460 -0.007 0.000 0.280 34 C C 1.647 176.662 174.990 0.041 0.000 1.398 34 C CA 1.174 60.218 59.018 0.043 0.000 1.774 34 C CB -0.559 27.200 27.740 0.033 0.000 1.888 34 C HN 0.722 nan 8.230 nan 0.000 0.519 35 N N 0.428 119.154 118.700 0.044 0.000 2.307 35 N HA 0.206 4.942 4.740 -0.007 0.000 0.248 35 N C -0.450 175.085 175.510 0.041 0.000 1.322 35 N CA 0.548 53.625 53.050 0.044 0.000 0.861 35 N CB 0.816 39.330 38.487 0.046 0.000 1.303 35 N HN 0.813 nan 8.380 nan 0.000 0.498 36 S N -1.577 114.139 115.700 0.027 0.000 2.671 36 S HA 0.627 5.093 4.470 -0.007 0.000 0.277 36 S C -1.233 173.347 174.600 -0.033 0.000 1.165 36 S CA -0.925 57.267 58.200 -0.013 0.000 0.822 36 S CB 2.163 65.335 63.200 -0.047 0.000 1.150 36 S HN 0.041 nan 8.310 nan 0.000 0.479 37 K N 0.028 120.362 120.400 -0.110 0.000 2.385 37 K HA 0.494 4.810 4.320 -0.007 0.000 0.248 37 K C 0.396 176.863 176.600 -0.222 0.000 0.955 37 K CA -1.088 55.134 56.287 -0.109 0.000 0.816 37 K CB 1.878 34.351 32.500 -0.045 0.000 1.250 37 K HN 0.552 nan 8.250 nan 0.000 0.434 38 R N 0.317 120.691 120.500 -0.210 0.000 2.200 38 R HA -0.130 4.206 4.340 -0.007 0.000 0.234 38 R C 1.885 178.012 176.300 -0.288 0.000 1.127 38 R CA 1.608 57.503 56.100 -0.343 0.000 0.989 38 R CB -0.353 29.772 30.300 -0.291 0.000 0.869 38 R HN 0.717 nan 8.270 nan 0.000 0.459 39 S N 0.591 116.179 115.700 -0.187 0.000 2.469 39 S HA -0.095 4.371 4.470 -0.007 0.000 0.238 39 S C 1.964 176.456 174.600 -0.180 0.000 0.998 39 S CA 1.070 59.203 58.200 -0.112 0.000 0.957 39 S CB -0.148 63.063 63.200 0.019 0.000 0.764 39 S HN 0.216 nan 8.310 nan 0.000 0.514 40 V N 1.204 120.860 119.914 -0.429 0.000 2.871 40 V HA 0.101 4.217 4.120 -0.007 0.000 0.256 40 V C 2.025 177.928 176.094 -0.317 0.000 1.082 40 V CA 0.899 62.873 62.300 -0.544 0.000 1.105 40 V CB -0.588 30.688 31.823 -0.911 0.000 0.713 40 V HN 0.576 nan 8.190 nan 0.000 0.473 41 L N 1.178 122.211 121.223 -0.317 0.000 1.978 41 L HA -0.131 4.205 4.340 -0.007 0.000 0.218 41 L C 0.170 176.946 176.870 -0.158 0.000 1.075 41 L CA 2.384 57.066 54.840 -0.264 0.000 0.767 41 L CB -2.153 39.697 42.059 -0.349 0.000 0.890 41 L HN 0.341 nan 8.230 nan 0.000 0.434 42 P HA -0.110 nan 4.420 nan 0.000 0.219 42 P C 1.834 179.100 177.300 -0.056 0.000 1.146 42 P CA 1.177 64.244 63.100 -0.053 0.000 0.808 42 P CB -0.038 31.643 31.700 -0.031 0.000 0.779 43 V N -0.059 119.808 119.914 -0.079 0.000 2.379 43 V HA -0.194 3.922 4.120 -0.007 0.000 0.245 43 V C 2.594 178.607 176.094 -0.135 0.000 1.044 43 V CA 1.381 63.630 62.300 -0.084 0.000 1.036 43 V CB -1.049 30.743 31.823 -0.050 0.000 0.664 43 V HN 0.003 nan 8.190 nan 0.000 0.453 44 I N 0.344 120.818 120.570 -0.159 0.000 2.163 44 I HA -0.293 3.873 4.170 -0.007 0.000 0.243 44 I C 2.628 178.678 176.117 -0.111 0.000 1.085 44 I CA 2.134 63.334 61.300 -0.166 0.000 1.347 44 I CB -0.319 37.577 38.000 -0.173 0.000 1.044 44 I HN 0.407 nan 8.210 nan 0.000 0.408 45 E N 1.213 121.366 120.200 -0.079 0.000 2.085 45 E HA -0.296 4.050 4.350 -0.007 0.000 0.194 45 E C 2.367 178.957 176.600 -0.017 0.000 0.994 45 E CA 1.436 57.820 56.400 -0.027 0.000 0.801 45 E CB -0.073 29.647 29.700 0.032 0.000 0.743 45 E HN 0.287 nan 8.360 nan 0.000 0.453 46 R N 0.237 120.719 120.500 -0.031 0.000 2.062 46 R HA -0.103 4.233 4.340 -0.007 0.000 0.231 46 R C 2.478 178.754 176.300 -0.040 0.000 1.136 46 R CA 1.519 57.605 56.100 -0.024 0.000 0.948 46 R CB -0.322 29.964 30.300 -0.024 0.000 0.845 46 R HN 0.268 nan 8.270 nan 0.000 0.430 47 L N -0.147 121.021 121.223 -0.092 0.000 2.083 47 L HA -0.062 4.274 4.340 -0.007 0.000 0.209 47 L C 2.472 179.310 176.870 -0.054 0.000 1.083 47 L CA 1.378 56.142 54.840 -0.127 0.000 0.752 47 L CB -0.609 41.246 42.059 -0.339 0.000 0.899 47 L HN 0.496 nan 8.230 nan 0.000 0.433 48 G N -1.067 107.703 108.800 -0.050 0.000 2.572 48 G HA2 0.110 4.066 3.960 -0.007 0.000 0.216 48 G HA3 0.110 4.066 3.960 -0.007 0.000 0.216 48 G C 1.255 176.161 174.900 0.009 0.000 1.133 48 G CA 0.492 45.585 45.100 -0.012 0.000 0.791 48 G HN 0.523 nan 8.290 nan 0.000 0.538 49 G N -0.460 108.345 108.800 0.008 0.000 2.221 49 G HA2 -0.262 3.694 3.960 -0.007 0.000 0.265 49 G HA3 -0.262 3.694 3.960 -0.007 0.000 0.265 49 G C 0.062 174.979 174.900 0.029 0.000 1.041 49 G CA 0.974 46.086 45.100 0.019 0.000 0.807 49 G HN 0.888 nan 8.290 nan 0.000 0.502 50 K N -1.136 119.285 120.400 0.036 0.000 2.639 50 K HA 0.402 4.718 4.320 -0.007 0.000 0.279 50 K C -1.332 175.317 176.600 0.082 0.000 0.976 50 K CA -0.826 55.498 56.287 0.061 0.000 0.861 50 K CB 0.897 33.424 32.500 0.046 0.000 1.436 50 K HN 0.300 nan 8.250 nan 0.000 0.400 51 H N 3.478 122.555 119.070 0.012 0.000 2.604 51 H HA 0.449 5.001 4.556 -0.006 0.000 0.306 51 H C -2.320 173.024 175.328 0.026 0.000 1.075 51 H CA -1.299 54.758 56.048 0.015 0.000 1.357 51 H CB 1.184 30.958 29.762 0.019 0.000 1.426 51 H HN 0.279 nan 8.280 nan 0.000 0.470 52 P HA 0.214 nan 4.420 nan 0.000 0.293 52 P C -0.742 176.180 177.300 -0.630 0.000 1.291 52 P CA -0.788 62.051 63.100 -0.436 0.000 0.867 52 P CB 1.806 33.366 31.700 -0.232 0.000 1.074 53 T N 2.578 116.973 114.554 -0.265 0.000 2.856 53 T HA 0.377 4.723 4.350 -0.007 0.000 0.292 53 T C -0.584 174.115 174.700 -0.002 0.000 0.980 53 T CA 0.203 62.254 62.100 -0.081 0.000 1.091 53 T CB -0.132 68.724 68.868 -0.019 0.000 0.936 53 T HN 0.243 nan 8.240 nan 0.000 0.503 54 F N 4.227 124.133 119.950 -0.074 0.000 2.458 54 F HA 0.645 5.168 4.527 -0.007 0.000 0.336 54 F C -1.051 174.738 175.800 -0.019 0.000 1.114 54 F CA -0.901 57.066 58.000 -0.056 0.000 0.987 54 F CB 1.070 40.045 39.000 -0.043 0.000 1.130 54 F HN 0.250 nan 8.300 nan 0.000 0.458 55 V N 5.826 125.246 119.914 -0.824 0.000 2.483 55 V HA 0.266 4.382 4.120 -0.007 0.000 0.297 55 V C -0.494 174.946 176.094 -1.089 0.000 1.027 55 V CA -0.949 60.926 62.300 -0.709 0.000 0.855 55 V CB 1.521 33.147 31.823 -0.328 0.000 0.995 55 V HN 0.779 nan 8.190 nan 0.000 0.424 56 E N 3.550 123.270 120.200 -0.799 0.000 2.289 56 E HA 0.644 4.990 4.350 -0.007 0.000 0.278 56 E C 0.115 176.589 176.600 -0.211 0.000 1.032 56 E CA 0.193 56.317 56.400 -0.460 0.000 0.854 56 E CB 1.281 30.950 29.700 -0.051 0.000 1.046 56 E HN 0.956 nan 8.360 nan 0.000 0.409 57 G N 3.165 111.884 108.800 -0.136 0.000 2.322 57 G HA2 0.107 4.063 3.960 -0.007 0.000 0.295 57 G HA3 0.107 4.063 3.960 -0.007 0.000 0.295 57 G C -1.854 173.030 174.900 -0.027 0.000 1.369 57 G CA -0.738 44.322 45.100 -0.068 0.000 0.821 57 G HN 0.533 nan 8.290 nan 0.000 0.536 58 D N -0.152 120.246 120.400 -0.005 0.000 2.505 58 D HA 0.361 4.997 4.640 -0.007 0.000 0.249 58 D C 1.934 178.250 176.300 0.027 0.000 1.082 58 D CA -0.544 53.468 54.000 0.020 0.000 0.839 58 D CB 1.941 42.754 40.800 0.022 0.000 1.317 58 D HN 0.491 nan 8.370 nan 0.000 0.497 59 I N 1.208 121.811 120.570 0.055 0.000 2.423 59 I HA -0.201 3.965 4.170 -0.007 0.000 0.254 59 I C 1.769 177.906 176.117 0.034 0.000 1.151 59 I CA 0.803 62.139 61.300 0.059 0.000 1.421 59 I CB -0.137 37.937 38.000 0.124 0.000 1.079 59 I HN 0.126 nan 8.210 nan 0.000 0.431 60 R N 1.234 121.755 120.500 0.035 0.000 2.280 60 R HA 0.008 4.344 4.340 -0.007 0.000 0.207 60 R C 0.746 177.053 176.300 0.012 0.000 1.043 60 R CA 0.315 56.428 56.100 0.023 0.000 1.006 60 R CB -0.500 29.816 30.300 0.027 0.000 0.885 60 R HN 0.363 nan 8.270 nan 0.000 0.467 61 N N 1.831 120.538 118.700 0.012 0.000 2.807 61 N HA -0.057 4.679 4.740 -0.007 0.000 0.259 61 N C 0.540 176.052 175.510 0.004 0.000 1.149 61 N CA 0.158 53.213 53.050 0.008 0.000 1.042 61 N CB 0.641 39.132 38.487 0.007 0.000 1.367 61 N HN 0.194 nan 8.380 nan 0.000 0.516 62 E N 2.534 122.734 120.200 0.000 0.000 2.097 62 E HA -0.259 4.087 4.350 -0.007 0.000 0.196 62 E C 1.303 177.905 176.600 0.003 0.000 1.000 62 E CA 1.461 57.859 56.400 -0.004 0.000 0.804 62 E CB 0.151 29.845 29.700 -0.011 0.000 0.740 62 E HN 0.657 nan 8.360 nan 0.000 0.454 63 A N 0.887 123.712 122.820 0.009 0.000 1.898 63 A HA -0.157 4.159 4.320 -0.007 0.000 0.216 63 A C 2.133 179.730 177.584 0.022 0.000 1.181 63 A CA 1.349 53.397 52.037 0.018 0.000 0.620 63 A CB -0.603 18.407 19.000 0.017 0.000 0.819 63 A HN 0.392 nan 8.150 nan 0.000 0.442 64 L N -0.965 120.268 121.223 0.016 0.000 2.093 64 L HA -0.106 4.230 4.340 -0.007 0.000 0.208 64 L C 2.251 179.132 176.870 0.018 0.000 1.085 64 L CA 1.746 56.597 54.840 0.017 0.000 0.755 64 L CB -0.455 41.608 42.059 0.006 0.000 0.904 64 L HN 0.268 nan 8.230 nan 0.000 0.435 65 M N -0.694 118.911 119.600 0.009 0.000 2.080 65 M HA -0.178 4.298 4.480 -0.007 0.000 0.260 65 M C 2.202 178.503 176.300 0.001 0.000 1.068 65 M CA 2.231 57.533 55.300 0.004 0.000 1.109 65 M CB -1.904 30.694 32.600 -0.003 0.000 1.342 65 M HN 0.311 nan 8.290 nan 0.000 0.405 66 T N -0.036 114.518 114.554 0.001 0.000 2.720 66 T HA -0.198 4.148 4.350 -0.007 0.000 0.268 66 T C 1.770 176.487 174.700 0.027 0.000 1.037 66 T CA 1.707 63.797 62.100 -0.016 0.000 1.144 66 T CB -0.305 68.576 68.868 0.022 0.000 0.864 66 T HN 0.497 nan 8.240 nan 0.000 0.444 67 E N 0.747 120.991 120.200 0.075 0.000 2.058 67 E HA -0.132 4.214 4.350 -0.007 0.000 0.194 67 E C 2.220 178.891 176.600 0.119 0.000 0.997 67 E CA 1.065 57.531 56.400 0.110 0.000 0.801 67 E CB -0.256 29.488 29.700 0.073 0.000 0.746 67 E HN 0.489 nan 8.360 nan 0.000 0.450 68 I N 0.950 121.582 120.570 0.104 0.000 2.127 68 I HA -0.341 3.825 4.170 -0.007 0.000 0.241 68 I C 2.556 178.793 176.117 0.201 0.000 1.075 68 I CA 1.048 62.458 61.300 0.183 0.000 1.334 68 I CB -0.297 37.751 38.000 0.079 0.000 1.040 68 I HN 0.232 nan 8.210 nan 0.000 0.405 69 L N -0.304 120.954 121.223 0.059 0.000 1.990 69 L HA -0.323 4.013 4.340 -0.007 0.000 0.213 69 L C 2.582 179.457 176.870 0.007 0.000 1.072 69 L CA 1.912 56.744 54.840 -0.013 0.000 0.755 69 L CB -0.960 41.018 42.059 -0.135 0.000 0.889 69 L HN 0.322 nan 8.230 nan 0.000 0.432 70 H N -0.951 118.146 119.070 0.045 0.000 2.299 70 H HA -0.166 4.386 4.556 -0.006 0.000 0.302 70 H C 2.041 177.362 175.328 -0.012 0.000 1.078 70 H CA 1.240 57.297 56.048 0.015 0.000 1.323 70 H CB 0.108 29.871 29.762 0.002 0.000 1.381 70 H HN 0.281 nan 8.280 nan 0.000 0.498 71 D N -0.104 120.364 120.400 0.113 0.000 2.133 71 D HA -0.159 4.478 4.640 -0.007 0.000 0.195 71 D C 1.335 177.471 176.300 -0.273 0.000 0.997 71 D CA 1.421 55.350 54.000 -0.118 0.000 0.840 71 D CB -0.207 40.454 40.800 -0.231 0.000 0.947 71 D HN 0.626 nan 8.370 nan 0.000 0.452 72 H N -0.906 118.192 119.070 0.047 0.000 2.549 72 H HA 0.488 5.041 4.556 -0.007 0.000 0.279 72 H C 0.669 176.016 175.328 0.031 0.000 1.018 72 H CA 0.465 56.533 56.048 0.034 0.000 1.175 72 H CB 0.597 30.373 29.762 0.024 0.000 1.485 72 H HN 0.020 nan 8.280 nan 0.000 0.543 73 A N 1.527 124.416 122.820 0.115 0.000 2.745 73 A HA -0.201 4.115 4.320 -0.007 0.000 0.296 73 A C 0.384 178.006 177.584 0.063 0.000 1.500 73 A CA 0.075 52.160 52.037 0.079 0.000 0.766 73 A CB -2.449 16.589 19.000 0.063 0.000 1.030 73 A HN 0.243 nan 8.150 nan 0.000 0.489 74 I N 0.673 121.278 120.570 0.057 0.000 2.775 74 I HA -0.002 4.164 4.170 -0.007 0.000 0.290 74 I C 1.237 177.346 176.117 -0.014 0.000 1.203 74 I CA 0.468 61.782 61.300 0.022 0.000 1.433 74 I CB 0.082 38.087 38.000 0.008 0.000 1.354 74 I HN 0.449 nan 8.210 nan 0.000 0.579 75 D N 2.555 122.943 120.400 -0.019 0.000 2.379 75 D HA 0.026 4.662 4.640 -0.007 0.000 0.218 75 D C 0.836 177.094 176.300 -0.069 0.000 1.006 75 D CA 0.824 54.800 54.000 -0.040 0.000 0.893 75 D CB 0.911 41.699 40.800 -0.020 0.000 1.019 75 D HN 0.595 nan 8.370 nan 0.000 0.503 76 T N -0.167 114.352 114.554 -0.058 0.000 2.853 76 T HA 0.469 4.815 4.350 -0.007 0.000 0.311 76 T C -1.923 172.748 174.700 -0.049 0.000 1.307 76 T CA -0.571 61.491 62.100 -0.063 0.000 1.019 76 T CB 1.875 70.699 68.868 -0.074 0.000 1.264 76 T HN -0.280 nan 8.240 nan 0.000 0.497 77 V N 4.081 123.973 119.914 -0.038 0.000 2.638 77 V HA 0.581 4.697 4.120 -0.007 0.000 0.306 77 V C -0.489 175.469 176.094 -0.227 0.000 1.052 77 V CA -0.806 61.462 62.300 -0.053 0.000 0.885 77 V CB 1.752 33.632 31.823 0.095 0.000 0.999 77 V HN 0.794 nan 8.190 nan 0.000 0.424 78 I N 3.978 124.423 120.570 -0.208 0.000 2.330 78 I HA 0.369 4.536 4.170 -0.007 0.000 0.289 78 I C -0.601 175.323 176.117 -0.322 0.000 1.001 78 I CA -0.542 60.553 61.300 -0.341 0.000 1.193 78 I CB 1.099 38.938 38.000 -0.269 0.000 1.345 78 I HN 0.674 nan 8.210 nan 0.000 0.461 79 H N 6.679 125.409 119.070 -0.567 0.000 2.685 79 H HA 0.358 4.910 4.556 -0.007 0.000 0.286 79 H C -0.554 174.628 175.328 -0.243 0.000 1.102 79 H CA -0.657 55.227 56.048 -0.273 0.000 1.254 79 H CB 0.459 30.140 29.762 -0.135 0.000 1.397 79 H HN 0.436 nan 8.280 nan 0.000 0.473 80 F N 2.436 122.312 119.950 -0.123 0.000 2.731 80 F HA 0.373 4.896 4.527 -0.006 0.000 0.298 80 F C 1.570 177.266 175.800 -0.173 0.000 1.106 80 F CA 0.317 58.219 58.000 -0.164 0.000 1.329 80 F CB -0.014 38.932 39.000 -0.090 0.000 1.100 80 F HN 0.570 nan 8.300 nan 0.000 0.592 81 A N 0.991 123.832 122.820 0.035 0.000 2.546 81 A HA 0.494 4.810 4.320 -0.007 0.000 0.243 81 A C 0.746 178.358 177.584 0.047 0.000 1.063 81 A CA 1.069 53.167 52.037 0.101 0.000 0.757 81 A CB -0.792 18.355 19.000 0.245 0.000 0.991 81 A HN 0.531 nan 8.150 nan 0.000 0.503 82 G N 0.545 109.391 108.800 0.077 0.000 2.320 82 G HA2 0.430 4.386 3.960 -0.007 0.000 0.297 82 G HA3 0.430 4.386 3.960 -0.007 0.000 0.297 82 G C -1.223 173.690 174.900 0.021 0.000 1.344 82 G CA -0.973 44.167 45.100 0.068 0.000 0.851 82 G HN 0.803 nan 8.290 nan 0.000 0.567 83 L N 0.129 121.304 121.223 -0.081 0.000 2.343 83 L HA 0.643 4.979 4.340 -0.007 0.000 0.275 83 L C 0.990 177.949 176.870 0.149 0.000 1.056 83 L CA -0.733 53.992 54.840 -0.192 0.000 0.804 83 L CB 1.873 43.371 42.059 -0.935 0.000 1.203 83 L HN 0.907 nan 8.230 nan 0.000 0.440 84 K N 0.422 120.913 120.400 0.152 0.000 2.562 84 K HA 0.404 4.720 4.320 -0.007 0.000 0.201 84 K C -0.211 176.183 176.600 -0.343 0.000 1.131 84 K CA -0.371 55.822 56.287 -0.157 0.000 1.059 84 K CB 0.979 33.440 32.500 -0.066 0.000 0.913 84 K HN 0.452 nan 8.250 nan 0.000 0.563 85 A N 1.545 124.390 122.820 0.041 0.000 2.343 85 A HA 0.343 4.659 4.320 -0.007 0.000 0.305 85 A C 1.248 178.709 177.584 -0.206 0.000 1.308 85 A CA -0.616 51.391 52.037 -0.051 0.000 0.949 85 A CB 0.372 19.418 19.000 0.076 0.000 1.148 85 A HN 0.090 nan 8.150 nan 0.000 0.545 86 V N 3.895 123.669 119.914 -0.234 0.000 2.255 86 V HA -0.267 3.850 4.120 -0.007 0.000 0.247 86 V C 2.805 178.799 176.094 -0.167 0.000 1.051 86 V CA 2.829 65.022 62.300 -0.179 0.000 1.018 86 V CB -1.218 30.561 31.823 -0.074 0.000 0.641 86 V HN 0.953 nan 8.190 nan 0.000 0.445 87 G N -0.864 107.876 108.800 -0.101 0.000 2.440 87 G HA2 -0.324 3.632 3.960 -0.007 0.000 0.218 87 G HA3 -0.324 3.632 3.960 -0.007 0.000 0.218 87 G C 1.543 176.377 174.900 -0.110 0.000 1.154 87 G CA 1.000 46.053 45.100 -0.078 0.000 0.767 87 G HN 0.611 nan 8.290 nan 0.000 0.552 88 E N 0.935 121.065 120.200 -0.116 0.000 2.153 88 E HA -0.160 4.186 4.350 -0.007 0.000 0.194 88 E C 2.608 179.036 176.600 -0.288 0.000 0.988 88 E CA 1.406 57.749 56.400 -0.096 0.000 0.811 88 E CB -0.187 29.539 29.700 0.044 0.000 0.746 88 E HN 0.527 nan 8.360 nan 0.000 0.466 89 S N -0.410 114.885 115.700 -0.675 0.000 2.402 89 S HA -0.096 4.370 4.470 -0.007 0.000 0.229 89 S C 2.008 176.386 174.600 -0.369 0.000 1.021 89 S CA 1.070 58.671 58.200 -0.998 0.000 0.974 89 S CB -0.176 62.304 63.200 -1.201 0.000 0.800 89 S HN 0.173 nan 8.310 nan 0.000 0.484 90 V N 1.546 121.329 119.914 -0.219 0.000 2.667 90 V HA -0.060 4.056 4.120 -0.007 0.000 0.252 90 V C 2.777 178.841 176.094 -0.051 0.000 1.065 90 V CA 1.521 63.763 62.300 -0.096 0.000 1.083 90 V CB -0.575 31.210 31.823 -0.063 0.000 0.692 90 V HN 0.497 nan 8.190 nan 0.000 0.468 91 Q N 0.175 119.941 119.800 -0.057 0.000 2.212 91 Q HA 0.049 4.386 4.340 -0.007 0.000 0.199 91 Q C 0.991 177.004 176.000 0.022 0.000 0.950 91 Q CA 0.856 56.654 55.803 -0.008 0.000 0.863 91 Q CB 0.103 28.843 28.738 0.003 0.000 0.944 91 Q HN 0.524 nan 8.270 nan 0.000 0.465 92 K N 0.829 121.245 120.400 0.026 0.000 3.084 92 K HA 0.198 4.514 4.320 -0.007 0.000 0.172 92 K C -2.010 174.675 176.600 0.143 0.000 1.078 92 K CA -1.171 55.178 56.287 0.103 0.000 0.875 92 K CB 1.503 34.106 32.500 0.172 0.000 1.064 92 K HN -0.112 nan 8.250 nan 0.000 0.597 93 P HA -0.183 nan 4.420 nan 0.000 0.217 93 P C 1.195 178.622 177.300 0.212 0.000 1.150 93 P CA 1.066 64.230 63.100 0.106 0.000 0.832 93 P CB 0.277 32.086 31.700 0.180 0.000 0.787 94 L N -0.134 121.228 121.223 0.231 0.000 2.042 94 L HA -0.165 4.171 4.340 -0.007 0.000 0.210 94 L C 2.675 179.663 176.870 0.195 0.000 1.076 94 L CA 1.685 56.669 54.840 0.239 0.000 0.749 94 L CB -1.072 41.082 42.059 0.158 0.000 0.893 94 L HN 0.029 nan 8.230 nan 0.000 0.432 95 E N -0.690 119.611 120.200 0.168 0.000 2.110 95 E HA -0.234 4.112 4.350 -0.007 0.000 0.193 95 E C 2.147 178.748 176.600 0.001 0.000 0.988 95 E CA 1.375 57.830 56.400 0.092 0.000 0.804 95 E CB -0.062 29.697 29.700 0.098 0.000 0.745 95 E HN 0.434 nan 8.360 nan 0.000 0.458 96 Y N -0.668 119.617 120.300 -0.024 0.000 2.163 96 Y HA -0.208 4.338 4.550 -0.007 0.000 0.288 96 Y C 1.936 177.773 175.900 -0.106 0.000 1.136 96 Y CA 1.332 59.378 58.100 -0.090 0.000 1.147 96 Y CB -0.544 37.797 38.460 -0.198 0.000 0.987 96 Y HN 0.159 nan 8.280 nan 0.000 0.509 97 Y N -0.768 119.641 120.300 0.181 0.000 2.293 97 Y HA -0.219 4.328 4.550 -0.006 0.000 0.291 97 Y C 2.250 178.186 175.900 0.060 0.000 1.137 97 Y CA 1.193 59.353 58.100 0.100 0.000 1.202 97 Y CB -0.198 38.306 38.460 0.073 0.000 0.990 97 Y HN 0.104 nan 8.280 nan 0.000 0.537 98 D N -0.257 120.253 120.400 0.182 0.000 2.103 98 D HA -0.158 4.478 4.640 -0.007 0.000 0.199 98 D C 1.768 178.111 176.300 0.071 0.000 0.978 98 D CA 1.255 55.321 54.000 0.109 0.000 0.829 98 D CB -0.254 40.596 40.800 0.083 0.000 0.981 98 D HN 0.133 nan 8.370 nan 0.000 0.464 99 N N 0.024 118.740 118.700 0.028 0.000 2.120 99 N HA -0.110 4.626 4.740 -0.007 0.000 0.188 99 N C 1.347 176.904 175.510 0.078 0.000 1.024 99 N CA 0.908 53.970 53.050 0.019 0.000 0.852 99 N CB -0.156 38.288 38.487 -0.073 0.000 1.003 99 N HN 0.242 nan 8.380 nan 0.000 0.424 100 N N 0.484 119.233 118.700 0.082 0.000 2.182 100 N HA -0.030 4.707 4.740 -0.007 0.000 0.186 100 N C 2.054 177.653 175.510 0.149 0.000 1.036 100 N CA 0.629 53.767 53.050 0.146 0.000 0.850 100 N CB -0.722 37.843 38.487 0.129 0.000 1.010 100 N HN -0.030 nan 8.380 nan 0.000 0.432 101 V N 1.740 121.738 119.914 0.140 0.000 2.239 101 V HA -0.140 3.976 4.120 -0.007 0.000 0.242 101 V C 2.140 178.265 176.094 0.051 0.000 1.038 101 V CA 1.699 64.059 62.300 0.100 0.000 1.002 101 V CB -0.826 31.085 31.823 0.147 0.000 0.641 101 V HN 0.277 nan 8.190 nan 0.000 0.449 102 N N 1.192 119.930 118.700 0.065 0.000 2.120 102 N HA -0.110 4.626 4.740 -0.007 0.000 0.188 102 N C 1.830 177.353 175.510 0.022 0.000 1.024 102 N CA 1.735 54.802 53.050 0.028 0.000 0.852 102 N CB -0.646 37.863 38.487 0.036 0.000 1.003 102 N HN 0.404 nan 8.380 nan 0.000 0.424 103 G N -1.225 107.609 108.800 0.057 0.000 2.442 103 G HA2 -0.229 3.727 3.960 -0.007 0.000 0.219 103 G HA3 -0.229 3.727 3.960 -0.007 0.000 0.219 103 G C 1.485 176.411 174.900 0.044 0.000 1.141 103 G CA 1.488 46.631 45.100 0.071 0.000 0.763 103 G HN 0.393 nan 8.290 nan 0.000 0.554 104 T N 0.798 115.383 114.554 0.052 0.000 2.857 104 T HA -0.035 4.311 4.350 -0.007 0.000 0.266 104 T C 2.211 176.809 174.700 -0.169 0.000 1.048 104 T CA 0.914 62.973 62.100 -0.067 0.000 1.139 104 T CB -0.127 68.727 68.868 -0.024 0.000 0.874 104 T HN 0.138 nan 8.240 nan 0.000 0.455 105 L N 1.576 122.725 121.223 -0.122 0.000 2.017 105 L HA -0.023 4.313 4.340 -0.007 0.000 0.208 105 L C 2.413 179.209 176.870 -0.123 0.000 1.073 105 L CA 1.713 56.466 54.840 -0.144 0.000 0.745 105 L CB -0.398 41.601 42.059 -0.100 0.000 0.894 105 L HN -0.006 nan 8.230 nan 0.000 0.432 106 R N -0.629 119.823 120.500 -0.079 0.000 2.075 106 R HA -0.116 4.221 4.340 -0.007 0.000 0.232 106 R C 2.195 178.453 176.300 -0.069 0.000 1.126 106 R CA 1.514 57.579 56.100 -0.058 0.000 0.963 106 R CB -1.229 29.054 30.300 -0.028 0.000 0.858 106 R HN 0.361 nan 8.270 nan 0.000 0.435 107 L N 2.086 123.254 121.223 -0.091 0.000 2.012 107 L HA -0.136 4.200 4.340 -0.007 0.000 0.210 107 L C 2.270 179.077 176.870 -0.105 0.000 1.073 107 L CA 1.637 56.419 54.840 -0.097 0.000 0.748 107 L CB -0.543 41.411 42.059 -0.174 0.000 0.891 107 L HN 0.219 nan 8.230 nan 0.000 0.431 108 I N -4.339 116.113 120.570 -0.197 0.000 2.617 108 I HA -0.087 4.079 4.170 -0.007 0.000 0.256 108 I C 2.137 178.194 176.117 -0.100 0.000 1.167 108 I CA 1.130 62.310 61.300 -0.200 0.000 1.469 108 I CB -0.705 37.021 38.000 -0.456 0.000 1.098 108 I HN 0.086 nan 8.210 nan 0.000 0.436 109 S N 1.741 117.374 115.700 -0.112 0.000 2.383 109 S HA -0.000 4.466 4.470 -0.007 0.000 0.227 109 S C 2.315 176.900 174.600 -0.026 0.000 1.026 109 S CA 1.384 59.540 58.200 -0.073 0.000 0.981 109 S CB -0.291 62.864 63.200 -0.074 0.000 0.818 109 S HN 0.680 nan 8.310 nan 0.000 0.472 110 A N 1.422 124.227 122.820 -0.026 0.000 1.930 110 A HA -0.005 4.311 4.320 -0.007 0.000 0.217 110 A C 2.115 179.690 177.584 -0.014 0.000 1.175 110 A CA 1.251 53.277 52.037 -0.019 0.000 0.627 110 A CB -0.585 18.401 19.000 -0.023 0.000 0.815 110 A HN 0.457 nan 8.150 nan 0.000 0.443 111 M N -1.018 118.597 119.600 0.025 0.000 2.108 111 M HA -0.168 4.308 4.480 -0.007 0.000 0.261 111 M C 2.356 178.717 176.300 0.101 0.000 1.066 111 M CA 1.265 56.595 55.300 0.051 0.000 1.107 111 M CB -0.324 32.364 32.600 0.147 0.000 1.356 111 M HN 0.260 nan 8.290 nan 0.000 0.406 112 R N 0.256 120.868 120.500 0.186 0.000 2.083 112 R HA -0.116 4.220 4.340 -0.007 0.000 0.237 112 R C 2.264 178.613 176.300 0.081 0.000 1.137 112 R CA 1.887 58.097 56.100 0.185 0.000 0.951 112 R CB -1.119 29.240 30.300 0.099 0.000 0.851 112 R HN 0.445 nan 8.270 nan 0.000 0.434 113 A N 0.787 123.629 122.820 0.037 0.000 1.933 113 A HA -0.020 4.296 4.320 -0.007 0.000 0.218 113 A C 2.111 179.704 177.584 0.015 0.000 1.175 113 A CA 1.683 53.738 52.037 0.031 0.000 0.628 113 A CB -0.321 18.695 19.000 0.027 0.000 0.814 113 A HN 0.358 nan 8.150 nan 0.000 0.444 114 A N -1.411 121.344 122.820 -0.109 0.000 2.251 114 A HA 0.218 4.534 4.320 -0.007 0.000 0.209 114 A C 0.804 178.304 177.584 -0.141 0.000 1.187 114 A CA 0.507 52.335 52.037 -0.347 0.000 0.823 114 A CB -0.423 18.269 19.000 -0.513 0.000 0.846 114 A HN 0.526 nan 8.150 nan 0.000 0.486 115 N N -1.038 117.636 118.700 -0.043 0.000 2.776 115 N HA -0.131 4.605 4.740 -0.007 0.000 0.250 115 N C -0.396 175.044 175.510 -0.116 0.000 1.112 115 N CA 0.967 53.997 53.050 -0.033 0.000 0.733 115 N CB -1.492 37.001 38.487 0.010 0.000 1.097 115 N HN 0.267 nan 8.380 nan 0.000 0.558 116 V N 1.346 121.159 119.914 -0.169 0.000 2.465 116 V HA 0.200 4.316 4.120 -0.007 0.000 0.279 116 V C 1.257 176.970 176.094 -0.633 0.000 1.045 116 V CA 0.127 62.261 62.300 -0.277 0.000 0.938 116 V CB 1.675 33.381 31.823 -0.194 0.000 0.986 116 V HN 0.252 nan 8.190 nan 0.000 0.467 117 K N 1.617 121.559 120.400 -0.764 0.000 2.619 117 K HA 0.371 4.687 4.320 -0.007 0.000 0.201 117 K C -0.333 175.740 176.600 -0.877 0.000 1.090 117 K CA -0.498 54.909 56.287 -1.467 0.000 1.063 117 K CB 0.477 32.318 32.500 -1.099 0.000 0.810 117 K HN 0.480 nan 8.250 nan 0.000 0.506 118 N N 1.465 119.887 118.700 -0.463 0.000 2.399 118 N HA 0.372 5.108 4.740 -0.007 0.000 0.280 118 N C -1.966 173.571 175.510 0.045 0.000 1.008 118 N CA -0.306 52.666 53.050 -0.131 0.000 0.894 118 N CB 1.401 39.835 38.487 -0.088 0.000 1.273 118 N HN 0.176 nan 8.380 nan 0.000 0.486 119 F N 2.457 122.402 119.950 -0.007 0.000 2.578 119 F HA 0.545 5.068 4.527 -0.007 0.000 0.311 119 F C -1.202 174.660 175.800 0.104 0.000 1.094 119 F CA -0.915 57.131 58.000 0.076 0.000 0.923 119 F CB 1.421 40.557 39.000 0.227 0.000 1.230 119 F HN 0.179 nan 8.300 nan 0.000 0.450 120 I N 6.617 126.944 120.570 -0.405 0.000 2.411 120 I HA 0.222 4.388 4.170 -0.007 0.000 0.284 120 I C -1.029 174.852 176.117 -0.393 0.000 1.012 120 I CA -0.593 60.548 61.300 -0.265 0.000 1.119 120 I CB 1.210 39.063 38.000 -0.245 0.000 1.261 120 I HN 0.517 nan 8.210 nan 0.000 0.448 121 F N 4.973 124.762 119.950 -0.269 0.000 2.405 121 F HA 0.315 4.838 4.527 -0.007 0.000 0.355 121 F C 0.839 176.582 175.800 -0.095 0.000 1.121 121 F CA -0.210 57.703 58.000 -0.144 0.000 1.112 121 F CB 1.159 40.258 39.000 0.165 0.000 1.126 121 F HN 0.409 nan 8.300 nan 0.000 0.481 122 S N 5.056 120.398 115.700 -0.597 0.000 2.494 122 S HA 0.132 4.598 4.470 -0.007 0.000 0.312 122 S C 0.225 174.284 174.600 -0.901 0.000 1.121 122 S CA -0.255 57.730 58.200 -0.358 0.000 1.068 122 S CB 0.147 63.281 63.200 -0.110 0.000 1.141 122 S HN 0.803 nan 8.310 nan 0.000 0.527 123 S N 3.262 118.494 115.700 -0.780 0.000 2.397 123 S HA 0.720 5.186 4.470 -0.007 0.000 0.261 123 S C -0.058 174.141 174.600 -0.669 0.000 1.187 123 S CA -0.416 57.312 58.200 -0.787 0.000 1.023 123 S CB 0.878 63.842 63.200 -0.392 0.000 1.103 123 S HN 0.671 nan 8.310 nan 0.000 0.474 124 S N -1.520 113.866 115.700 -0.523 0.000 2.542 124 S HA 0.580 5.046 4.470 -0.007 0.000 0.276 124 S C -0.041 174.302 174.600 -0.429 0.000 1.148 124 S CA 0.007 57.890 58.200 -0.527 0.000 0.886 124 S CB 0.985 64.018 63.200 -0.278 0.000 1.109 124 S HN 0.957 nan 8.310 nan 0.000 0.458 125 A N 2.307 124.809 122.820 -0.530 0.000 2.239 125 A HA 0.088 4.404 4.320 -0.007 0.000 0.209 125 A C 1.927 179.418 177.584 -0.154 0.000 1.171 125 A CA 1.669 53.411 52.037 -0.492 0.000 0.768 125 A CB -1.209 16.855 19.000 -1.560 0.000 0.790 125 A HN 1.263 nan 8.150 nan 0.000 0.478 126 T N -1.438 113.057 114.554 -0.098 0.000 2.929 126 T HA -0.164 4.182 4.350 -0.007 0.000 0.271 126 T C 1.726 176.399 174.700 -0.045 0.000 1.085 126 T CA 1.430 63.551 62.100 0.035 0.000 1.125 126 T CB -1.316 67.582 68.868 0.050 0.000 0.874 126 T HN 0.843 nan 8.240 nan 0.000 0.494 127 V N -1.322 118.479 119.914 -0.189 0.000 2.688 127 V HA -0.137 3.979 4.120 -0.007 0.000 0.256 127 V C 2.145 178.056 176.094 -0.304 0.000 1.084 127 V CA 1.028 63.168 62.300 -0.268 0.000 1.103 127 V CB -1.638 29.979 31.823 -0.343 0.000 0.688 127 V HN 0.541 nan 8.190 nan 0.000 0.480 128 Y N 2.215 122.409 120.300 -0.176 0.000 2.571 128 Y HA 0.369 4.914 4.550 -0.007 0.000 0.294 128 Y C 2.154 177.916 175.900 -0.231 0.000 1.141 128 Y CA 0.767 58.699 58.100 -0.281 0.000 1.308 128 Y CB -0.635 37.427 38.460 -0.663 0.000 1.002 128 Y HN 0.584 nan 8.280 nan 0.000 0.551 129 G N 0.691 109.493 108.800 0.004 0.000 2.582 129 G HA2 -0.385 3.571 3.960 -0.007 0.000 0.288 129 G HA3 -0.385 3.571 3.960 -0.007 0.000 0.288 129 G C -0.658 174.273 174.900 0.050 0.000 1.247 129 G CA 0.376 45.490 45.100 0.023 0.000 0.972 129 G HN 0.342 nan 8.290 nan 0.000 0.557 130 D N 1.587 122.010 120.400 0.038 0.000 2.563 130 D HA 0.388 5.024 4.640 -0.007 0.000 0.222 130 D C 0.248 176.567 176.300 0.032 0.000 1.145 130 D CA -0.179 53.858 54.000 0.062 0.000 1.001 130 D CB 0.067 40.902 40.800 0.059 0.000 1.049 130 D HN 0.395 nan 8.370 nan 0.000 0.515 131 N N 1.720 120.436 118.700 0.026 0.000 2.434 131 N HA 0.172 4.908 4.740 -0.007 0.000 0.272 131 N C -1.819 173.774 175.510 0.138 0.000 1.040 131 N CA -1.801 51.240 53.050 -0.014 0.000 0.956 131 N CB 1.743 40.116 38.487 -0.190 0.000 1.108 131 N HN 0.057 nan 8.380 nan 0.000 0.481 132 P HA 0.098 nan 4.420 nan 0.000 0.251 132 P C -0.607 176.700 177.300 0.012 0.000 1.223 132 P CA 0.586 63.704 63.100 0.031 0.000 0.796 132 P CB 0.380 32.078 31.700 -0.004 0.000 1.068 133 K N 1.888 122.279 120.400 -0.015 0.000 2.284 133 K HA 0.451 4.767 4.320 -0.007 0.000 0.287 133 K C 0.418 177.151 176.600 0.221 0.000 1.081 133 K CA -0.416 55.867 56.287 -0.008 0.000 0.910 133 K CB 0.701 33.034 32.500 -0.278 0.000 1.088 133 K HN 0.178 nan 8.250 nan 0.000 0.478 134 I N -0.062 120.488 120.570 -0.033 0.000 2.828 134 I HA 0.582 4.748 4.170 -0.007 0.000 0.302 134 I C -2.562 173.271 176.117 -0.473 0.000 1.101 134 I CA -2.755 58.305 61.300 -0.401 0.000 1.031 134 I CB 1.979 39.506 38.000 -0.789 0.000 1.231 134 I HN 0.354 nan 8.210 nan 0.000 0.427 135 P HA 0.218 nan 4.420 nan 0.000 0.274 135 P C -1.461 175.561 177.300 -0.464 0.000 1.246 135 P CA 0.103 62.611 63.100 -0.986 0.000 0.795 135 P CB 0.301 31.450 31.700 -0.918 0.000 1.006 136 Y N -0.326 119.669 120.300 -0.509 0.000 2.319 136 Y HA 0.319 4.866 4.550 -0.006 0.000 0.328 136 Y C 0.898 176.219 175.900 -0.965 0.000 1.133 136 Y CA -1.047 56.576 58.100 -0.795 0.000 1.265 136 Y CB 0.402 38.259 38.460 -1.005 0.000 1.218 136 Y HN 0.097 nan 8.280 nan 0.000 0.508 137 V N -0.346 118.779 119.914 -1.315 0.000 2.769 137 V HA 0.508 4.624 4.120 -0.007 0.000 0.312 137 V C 0.478 176.354 176.094 -0.364 0.000 1.061 137 V CA -1.173 60.687 62.300 -0.733 0.000 0.931 137 V CB 1.969 33.380 31.823 -0.687 0.000 1.010 137 V HN 0.663 nan 8.190 nan 0.000 0.433 138 E N 1.957 122.119 120.200 -0.063 0.000 2.219 138 E HA -0.169 4.177 4.350 -0.007 0.000 0.198 138 E C 2.027 178.665 176.600 0.063 0.000 0.998 138 E CA 1.866 58.309 56.400 0.071 0.000 0.818 138 E CB -0.158 29.534 29.700 -0.014 0.000 0.741 138 E HN 1.033 nan 8.360 nan 0.000 0.477 139 S N -0.213 115.496 115.700 0.015 0.000 2.561 139 S HA 0.012 4.478 4.470 -0.007 0.000 0.225 139 S C 0.403 175.131 174.600 0.214 0.000 0.977 139 S CA -0.212 58.033 58.200 0.076 0.000 0.926 139 S CB -0.078 63.155 63.200 0.055 0.000 0.769 139 S HN -0.051 nan 8.310 nan 0.000 0.533 140 F N 3.992 123.993 119.950 0.085 0.000 2.429 140 F HA 0.496 5.020 4.527 -0.005 0.000 0.348 140 F C -1.884 173.966 175.800 0.082 0.000 1.109 140 F CA -3.294 54.748 58.000 0.070 0.000 1.232 140 F CB -0.167 38.868 39.000 0.059 0.000 1.157 140 F HN 0.070 nan 8.300 nan 0.000 0.564 141 P HA 0.144 nan 4.420 nan 0.000 0.274 141 P C -0.298 177.054 177.300 0.087 0.000 1.237 141 P CA -0.333 62.824 63.100 0.094 0.000 0.793 141 P CB 0.441 32.158 31.700 0.029 0.000 0.977 142 T N -1.494 113.056 114.554 -0.006 0.000 2.813 142 T HA 0.542 4.888 4.350 -0.007 0.000 0.297 142 T C 0.698 175.370 174.700 -0.046 0.000 1.036 142 T CA -0.244 61.814 62.100 -0.069 0.000 1.044 142 T CB 0.489 69.268 68.868 -0.149 0.000 0.993 142 T HN 0.552 nan 8.240 nan 0.000 0.535 143 G N -0.169 108.598 108.800 -0.056 0.000 3.107 143 G HA2 0.597 4.553 3.960 -0.007 0.000 0.232 143 G HA3 0.597 4.553 3.960 -0.007 0.000 0.232 143 G C -0.890 173.987 174.900 -0.038 0.000 1.339 143 G CA -0.945 44.130 45.100 -0.040 0.000 1.033 143 G HN 0.856 nan 8.290 nan 0.000 0.567 144 T N 2.493 117.034 114.554 -0.021 0.000 2.753 144 T HA 0.513 4.859 4.350 -0.007 0.000 0.297 144 T C -2.498 172.202 174.700 0.001 0.000 0.981 144 T CA -0.899 61.193 62.100 -0.013 0.000 0.956 144 T CB 1.448 70.312 68.868 -0.006 0.000 0.936 144 T HN 0.166 nan 8.240 nan 0.000 0.463 145 P HA 0.135 nan 4.420 nan 0.000 0.268 145 P C 0.888 178.208 177.300 0.033 0.000 1.208 145 P CA -0.291 62.818 63.100 0.014 0.000 0.777 145 P CB 0.661 32.355 31.700 -0.010 0.000 0.875 146 Q N -0.176 119.653 119.800 0.049 0.000 2.354 146 Q HA 0.045 4.381 4.340 -0.007 0.000 0.203 146 Q C 0.708 176.734 176.000 0.045 0.000 0.933 146 Q CA 0.835 56.666 55.803 0.047 0.000 0.901 146 Q CB 0.025 28.792 28.738 0.049 0.000 1.007 146 Q HN 0.619 nan 8.270 nan 0.000 0.495 147 S N -1.000 114.730 115.700 0.050 0.000 2.689 147 S HA 0.444 4.910 4.470 -0.007 0.000 0.306 147 S C -2.241 172.371 174.600 0.020 0.000 1.104 147 S CA -1.440 56.779 58.200 0.031 0.000 0.973 147 S CB 1.917 65.139 63.200 0.037 0.000 1.121 147 S HN -0.248 nan 8.310 nan 0.000 0.523 148 P HA -0.064 nan 4.420 nan 0.000 0.218 148 P C 1.141 178.327 177.300 -0.191 0.000 1.149 148 P CA 0.985 64.006 63.100 -0.132 0.000 0.817 148 P CB -0.205 31.337 31.700 -0.263 0.000 0.785 149 Y N 0.803 120.980 120.300 -0.206 0.000 2.070 149 Y HA -0.215 4.331 4.550 -0.006 0.000 0.280 149 Y C 2.518 178.418 175.900 0.000 0.000 1.148 149 Y CA 2.304 60.366 58.100 -0.063 0.000 1.125 149 Y CB -1.136 37.282 38.460 -0.071 0.000 0.975 149 Y HN -0.101 nan 8.280 nan 0.000 0.492 150 G N 0.178 108.883 108.800 -0.159 0.000 2.440 150 G HA2 -0.276 3.680 3.960 -0.007 0.000 0.218 150 G HA3 -0.276 3.680 3.960 -0.007 0.000 0.218 150 G C 1.632 176.431 174.900 -0.169 0.000 1.154 150 G CA 1.117 46.089 45.100 -0.213 0.000 0.767 150 G HN 0.402 nan 8.290 nan 0.000 0.552 151 K N 0.819 121.188 120.400 -0.052 0.000 2.057 151 K HA -0.116 4.200 4.320 -0.007 0.000 0.207 151 K C 3.047 179.692 176.600 0.074 0.000 1.049 151 K CA 1.552 57.866 56.287 0.045 0.000 0.931 151 K CB -0.217 32.390 32.500 0.177 0.000 0.714 151 K HN 0.484 nan 8.250 nan 0.000 0.440 152 S N 1.268 116.991 115.700 0.038 0.000 2.370 152 S HA -0.139 4.327 4.470 -0.007 0.000 0.226 152 S C 1.831 176.437 174.600 0.010 0.000 1.033 152 S CA 0.949 59.199 58.200 0.083 0.000 1.011 152 S CB -0.114 63.083 63.200 -0.006 0.000 0.852 152 S HN 0.093 nan 8.310 nan 0.000 0.457 153 K N 1.151 121.473 120.400 -0.131 0.000 2.057 153 K HA 0.103 4.419 4.320 -0.007 0.000 0.207 153 K C 2.130 178.746 176.600 0.026 0.000 1.049 153 K CA 0.973 57.235 56.287 -0.042 0.000 0.931 153 K CB -1.175 31.186 32.500 -0.231 0.000 0.714 153 K HN 0.434 nan 8.250 nan 0.000 0.440 154 L N 1.006 122.201 121.223 -0.048 0.000 2.056 154 L HA -0.028 4.308 4.340 -0.007 0.000 0.207 154 L C 2.211 179.057 176.870 -0.041 0.000 1.078 154 L CA 1.478 56.286 54.840 -0.053 0.000 0.749 154 L CB -0.421 41.595 42.059 -0.073 0.000 0.901 154 L HN 0.120 nan 8.230 nan 0.000 0.433 155 M N -1.835 117.755 119.600 -0.017 0.000 2.108 155 M HA -0.222 4.254 4.480 -0.007 0.000 0.261 155 M C 2.089 178.346 176.300 -0.072 0.000 1.066 155 M CA 1.687 56.969 55.300 -0.030 0.000 1.107 155 M CB -0.386 32.226 32.600 0.020 0.000 1.356 155 M HN 0.153 nan 8.290 nan 0.000 0.406 156 V N 0.258 120.128 119.914 -0.074 0.000 2.407 156 V HA -0.239 3.877 4.120 -0.007 0.000 0.248 156 V C 2.110 178.050 176.094 -0.257 0.000 1.055 156 V CA 1.737 63.911 62.300 -0.210 0.000 1.049 156 V CB -0.715 30.913 31.823 -0.326 0.000 0.662 156 V HN 0.474 nan 8.190 nan 0.000 0.455 157 E N -0.167 119.961 120.200 -0.120 0.000 2.058 157 E HA -0.281 4.065 4.350 -0.007 0.000 0.194 157 E C 2.338 178.872 176.600 -0.111 0.000 0.997 157 E CA 1.558 57.915 56.400 -0.071 0.000 0.801 157 E CB -0.161 29.534 29.700 -0.009 0.000 0.746 157 E HN 0.696 nan 8.360 nan 0.000 0.450 158 Q N 0.263 119.998 119.800 -0.108 0.000 2.084 158 Q HA -0.144 4.192 4.340 -0.007 0.000 0.202 158 Q C 2.327 178.241 176.000 -0.143 0.000 0.978 158 Q CA 1.054 56.789 55.803 -0.113 0.000 0.844 158 Q CB -0.130 28.551 28.738 -0.095 0.000 0.898 158 Q HN 0.330 nan 8.270 nan 0.000 0.426 159 I N 0.662 121.133 120.570 -0.166 0.000 2.179 159 I HA -0.294 3.872 4.170 -0.007 0.000 0.242 159 I C 2.190 178.154 176.117 -0.255 0.000 1.088 159 I CA 1.053 62.233 61.300 -0.200 0.000 1.357 159 I CB -0.196 37.682 38.000 -0.204 0.000 1.051 159 I HN 0.190 nan 8.210 nan 0.000 0.409 160 L N -0.078 120.979 121.223 -0.276 0.000 2.042 160 L HA -0.241 4.095 4.340 -0.007 0.000 0.210 160 L C 2.597 179.323 176.870 -0.241 0.000 1.076 160 L CA 1.605 56.263 54.840 -0.303 0.000 0.749 160 L CB -0.929 40.987 42.059 -0.237 0.000 0.893 160 L HN 0.277 nan 8.230 nan 0.000 0.432 161 T N -1.155 113.292 114.554 -0.179 0.000 2.708 161 T HA -0.176 4.170 4.350 -0.007 0.000 0.266 161 T C 1.465 176.067 174.700 -0.164 0.000 1.037 161 T CA 1.471 63.483 62.100 -0.148 0.000 1.146 161 T CB -0.223 68.576 68.868 -0.115 0.000 0.865 161 T HN 0.291 nan 8.240 nan 0.000 0.435 162 D N 0.828 121.124 120.400 -0.172 0.000 2.144 162 D HA -0.030 4.606 4.640 -0.007 0.000 0.199 162 D C 1.995 178.166 176.300 -0.216 0.000 0.984 162 D CA 0.447 54.347 54.000 -0.168 0.000 0.834 162 D CB -0.392 40.313 40.800 -0.160 0.000 0.955 162 D HN 0.201 nan 8.370 nan 0.000 0.465 163 L N 0.737 121.784 121.223 -0.294 0.000 2.056 163 L HA -0.128 4.208 4.340 -0.007 0.000 0.207 163 L C 2.049 178.669 176.870 -0.417 0.000 1.078 163 L CA 1.714 56.308 54.840 -0.410 0.000 0.749 163 L CB -0.615 41.082 42.059 -0.604 0.000 0.901 163 L HN -0.088 nan 8.230 nan 0.000 0.433 164 Q N 0.308 119.902 119.800 -0.344 0.000 2.124 164 Q HA -0.284 4.052 4.340 -0.007 0.000 0.202 164 Q C 2.285 178.202 176.000 -0.139 0.000 0.977 164 Q CA 2.046 57.718 55.803 -0.219 0.000 0.850 164 Q CB -0.164 28.503 28.738 -0.120 0.000 0.901 164 Q HN 0.683 nan 8.270 nan 0.000 0.429 165 K N -0.512 119.802 120.400 -0.144 0.000 2.148 165 K HA -0.068 4.248 4.320 -0.007 0.000 0.204 165 K C 1.755 178.297 176.600 -0.097 0.000 1.050 165 K CA 1.121 57.347 56.287 -0.102 0.000 0.942 165 K CB -0.065 32.377 32.500 -0.096 0.000 0.724 165 K HN 0.148 nan 8.250 nan 0.000 0.446 166 A N 0.213 122.951 122.820 -0.135 0.000 2.072 166 A HA 0.015 4.332 4.320 -0.007 0.000 0.216 166 A C 0.631 178.155 177.584 -0.101 0.000 1.156 166 A CA 0.590 52.557 52.037 -0.117 0.000 0.701 166 A CB 0.249 19.160 19.000 -0.148 0.000 0.816 166 A HN 0.288 nan 8.150 nan 0.000 0.458 167 Q N -0.574 119.149 119.800 -0.128 0.000 3.122 167 Q HA 0.190 4.526 4.340 -0.007 0.000 0.282 167 Q C -2.360 173.672 176.000 0.053 0.000 0.947 167 Q CA -1.653 54.121 55.803 -0.048 0.000 0.812 167 Q CB 1.212 29.842 28.738 -0.179 0.000 1.333 167 Q HN 0.356 nan 8.270 nan 0.000 0.430 168 P HA -0.158 nan 4.420 nan 0.000 0.234 168 P C 0.524 177.892 177.300 0.114 0.000 1.162 168 P CA 1.128 64.264 63.100 0.061 0.000 0.759 168 P CB 0.261 31.977 31.700 0.025 0.000 0.813 169 D N -2.880 117.623 120.400 0.171 0.000 2.349 169 D HA -0.091 4.545 4.640 -0.007 0.000 0.215 169 D C 0.312 176.717 176.300 0.175 0.000 1.016 169 D CA -0.189 53.897 54.000 0.144 0.000 0.870 169 D CB -0.673 40.187 40.800 0.100 0.000 0.917 169 D HN 0.073 nan 8.370 nan 0.000 0.524 170 W N 1.662 122.955 121.300 -0.010 0.000 2.170 170 W HA 0.326 4.983 4.660 -0.005 0.000 0.336 170 W C 0.755 177.286 176.519 0.019 0.000 1.283 170 W CA -0.368 56.974 57.345 -0.004 0.000 1.224 170 W CB 0.949 30.385 29.460 -0.040 0.000 1.132 170 W HN -0.238 nan 8.180 nan 0.000 0.571 171 S N 4.315 120.144 115.700 0.215 0.000 2.498 171 S HA 0.719 5.185 4.470 -0.007 0.000 0.317 171 S C -1.005 173.762 174.600 0.279 0.000 1.090 171 S CA -0.593 57.751 58.200 0.240 0.000 1.089 171 S CB -0.173 63.180 63.200 0.254 0.000 0.997 171 S HN 0.330 nan 8.310 nan 0.000 0.470 172 I N 3.901 124.591 120.570 0.200 0.000 2.478 172 I HA 0.551 4.717 4.170 -0.007 0.000 0.287 172 I C -0.058 176.182 176.117 0.205 0.000 1.042 172 I CA -0.826 60.638 61.300 0.273 0.000 1.067 172 I CB 1.934 40.080 38.000 0.244 0.000 1.233 172 I HN 0.742 nan 8.210 nan 0.000 0.431 173 A N 7.587 130.568 122.820 0.268 0.000 2.305 173 A HA 0.858 5.174 4.320 -0.007 0.000 0.322 173 A C -0.719 176.980 177.584 0.193 0.000 1.187 173 A CA -0.472 51.706 52.037 0.236 0.000 0.825 173 A CB 0.764 19.873 19.000 0.182 0.000 1.164 173 A HN 0.718 nan 8.150 nan 0.000 0.498 174 L N 3.522 124.836 121.223 0.151 0.000 2.324 174 L HA 0.355 4.691 4.340 -0.007 0.000 0.274 174 L C -0.957 175.940 176.870 0.045 0.000 1.012 174 L CA -0.155 54.770 54.840 0.142 0.000 0.859 174 L CB 0.822 42.954 42.059 0.122 0.000 1.224 174 L HN 0.556 nan 8.230 nan 0.000 0.429 175 L N 4.304 125.507 121.223 -0.034 0.000 2.261 175 L HA 0.468 4.804 4.340 -0.007 0.000 0.289 175 L C 0.125 176.984 176.870 -0.019 0.000 1.059 175 L CA -0.371 54.437 54.840 -0.053 0.000 0.816 175 L CB 0.441 42.338 42.059 -0.269 0.000 1.191 175 L HN 0.583 nan 8.230 nan 0.000 0.431 176 R N 4.027 124.526 120.500 -0.003 0.000 2.346 176 R HA 0.652 4.988 4.340 -0.007 0.000 0.311 176 R C -1.109 175.191 176.300 -0.001 0.000 0.983 176 R CA -0.533 55.483 56.100 -0.139 0.000 0.880 176 R CB 1.360 31.591 30.300 -0.115 0.000 1.100 176 R HN 0.524 nan 8.270 nan 0.000 0.453 177 Y N -0.481 119.749 120.300 -0.117 0.000 2.764 177 Y HA 0.496 5.043 4.550 -0.006 0.000 0.331 177 Y C -0.818 174.991 175.900 -0.152 0.000 1.280 177 Y CA -1.283 56.780 58.100 -0.062 0.000 1.065 177 Y CB 0.547 39.056 38.460 0.081 0.000 1.319 177 Y HN 0.237 nan 8.280 nan 0.000 0.453 178 F N -0.063 120.114 119.950 0.378 0.000 2.414 178 F HA 0.335 4.858 4.527 -0.007 0.000 0.215 178 F C 0.381 176.353 175.800 0.288 0.000 1.071 178 F CA -0.450 57.690 58.000 0.233 0.000 1.042 178 F CB -0.020 39.045 39.000 0.108 0.000 1.308 178 F HN 0.353 nan 8.300 nan 0.000 0.639 179 N N 2.541 121.492 118.700 0.419 0.000 2.589 179 N HA 0.248 4.984 4.740 -0.007 0.000 0.232 179 N C -2.818 172.887 175.510 0.325 0.000 1.015 179 N CA -1.242 51.989 53.050 0.302 0.000 0.931 179 N CB 0.559 39.120 38.487 0.123 0.000 1.150 179 N HN -0.060 nan 8.380 nan 0.000 0.512 180 P HA 0.118 nan 4.420 nan 0.000 0.281 180 P C -0.194 177.283 177.300 0.296 0.000 1.252 180 P CA -0.239 62.985 63.100 0.207 0.000 0.778 180 P CB 1.151 32.902 31.700 0.085 0.000 0.895 181 V N -0.627 119.398 119.914 0.184 0.000 3.159 181 V HA 0.978 5.094 4.120 -0.007 0.000 0.308 181 V C 0.037 176.061 176.094 -0.117 0.000 1.190 181 V CA -0.138 62.249 62.300 0.145 0.000 1.037 181 V CB 1.304 33.223 31.823 0.160 0.000 1.060 181 V HN 0.984 nan 8.190 nan 0.000 0.437 182 G N 0.460 109.210 108.800 -0.084 0.000 2.582 182 G HA2 0.534 4.490 3.960 -0.007 0.000 0.222 182 G HA3 0.534 4.490 3.960 -0.007 0.000 0.222 182 G C -0.298 174.531 174.900 -0.119 0.000 1.311 182 G CA -0.101 44.824 45.100 -0.291 0.000 0.915 182 G HN 2.837 nan 8.290 nan 0.000 0.528 183 A N -1.687 121.080 122.820 -0.090 0.000 2.610 183 A HA 0.730 5.046 4.320 -0.007 0.000 0.291 183 A C -0.256 177.494 177.584 0.276 0.000 1.086 183 A CA 0.366 52.451 52.037 0.080 0.000 0.677 183 A CB 0.988 20.048 19.000 0.101 0.000 1.278 183 A HN 1.904 nan 8.150 nan 0.000 0.414 184 H N 1.462 120.745 119.070 0.356 0.000 3.016 184 H HA 0.044 4.596 4.556 -0.007 0.000 0.345 184 H C -1.373 174.097 175.328 0.236 0.000 1.066 184 H CA 0.203 56.418 56.048 0.279 0.000 1.390 184 H CB 1.167 31.015 29.762 0.142 0.000 1.344 184 H HN 0.320 nan 8.280 nan 0.000 0.605 185 P HA -0.160 nan 4.420 nan 0.000 0.221 185 P C 1.382 178.887 177.300 0.341 0.000 1.145 185 P CA 1.579 64.735 63.100 0.094 0.000 0.795 185 P CB 0.027 31.670 31.700 -0.095 0.000 0.775 186 S N -1.086 114.932 115.700 0.530 0.000 2.447 186 S HA 0.070 4.536 4.470 -0.007 0.000 0.233 186 S C 1.883 176.667 174.600 0.307 0.000 1.006 186 S CA 1.014 59.483 58.200 0.448 0.000 0.957 186 S CB -1.600 61.819 63.200 0.366 0.000 0.773 186 S HN 0.313 nan 8.310 nan 0.000 0.507 187 G N 1.154 110.101 108.800 0.244 0.000 2.162 187 G HA2 -0.231 3.725 3.960 -0.007 0.000 0.260 187 G HA3 -0.231 3.725 3.960 -0.007 0.000 0.260 187 G C 0.323 175.366 174.900 0.239 0.000 0.976 187 G CA 0.450 45.505 45.100 -0.074 0.000 0.655 187 G HN 0.566 nan 8.290 nan 0.000 0.533 188 D N -0.031 120.482 120.400 0.189 0.000 2.360 188 D HA 0.252 4.888 4.640 -0.007 0.000 0.210 188 D C 1.385 177.597 176.300 -0.146 0.000 1.047 188 D CA 0.731 54.785 54.000 0.090 0.000 0.854 188 D CB 0.199 41.045 40.800 0.076 0.000 0.936 188 D HN 0.561 nan 8.370 nan 0.000 0.514 189 M N -0.469 118.935 119.600 -0.326 0.000 2.531 189 M HA 0.617 5.093 4.480 -0.007 0.000 0.286 189 M C -0.093 175.547 176.300 -1.098 0.000 1.232 189 M CA -0.770 54.089 55.300 -0.735 0.000 0.877 189 M CB 3.354 35.651 32.600 -0.504 0.000 1.726 189 M HN -0.104 nan 8.290 nan 0.000 0.463 190 G N 0.441 108.367 108.800 -1.457 0.000 2.342 190 G HA2 0.251 4.208 3.960 -0.007 0.000 0.297 190 G HA3 0.251 4.208 3.960 -0.007 0.000 0.297 190 G C -2.177 172.395 174.900 -0.546 0.000 1.313 190 G CA -0.807 43.623 45.100 -1.117 0.000 0.830 190 G HN 0.724 nan 8.290 nan 0.000 0.506 191 E N -0.122 119.856 120.200 -0.370 0.000 2.344 191 E HA 0.314 4.660 4.350 -0.007 0.000 0.270 191 E C -1.054 175.623 176.600 0.129 0.000 1.021 191 E CA -0.095 56.046 56.400 -0.433 0.000 0.887 191 E CB 0.860 30.043 29.700 -0.861 0.000 0.997 191 E HN 0.309 nan 8.360 nan 0.000 0.429 192 D N 6.149 126.650 120.400 0.169 0.000 2.502 192 D HA 0.263 4.899 4.640 -0.007 0.000 0.301 192 D C -2.443 173.939 176.300 0.135 0.000 1.202 192 D CA -1.925 52.236 54.000 0.269 0.000 0.878 192 D CB 0.640 41.707 40.800 0.446 0.000 1.062 192 D HN 0.199 nan 8.370 nan 0.000 0.499 193 P HA 0.211 nan 4.420 nan 0.000 0.276 193 P C -0.534 176.790 177.300 0.040 0.000 1.230 193 P CA -0.397 62.726 63.100 0.038 0.000 0.776 193 P CB 0.882 32.589 31.700 0.011 0.000 0.888 194 Q N 1.501 121.327 119.800 0.042 0.000 2.271 194 Q HA 0.546 4.882 4.340 -0.007 0.000 0.258 194 Q C 0.908 176.926 176.000 0.029 0.000 0.936 194 Q CA 0.088 55.912 55.803 0.036 0.000 0.909 194 Q CB 1.626 30.390 28.738 0.043 0.000 1.253 194 Q HN 0.875 nan 8.270 nan 0.000 0.440 195 G N 1.912 110.722 108.800 0.018 0.000 2.681 195 G HA2 -0.245 3.711 3.960 -0.007 0.000 0.220 195 G HA3 -0.245 3.711 3.960 -0.007 0.000 0.220 195 G C -0.384 174.524 174.900 0.013 0.000 1.353 195 G CA -0.819 44.293 45.100 0.019 0.000 0.872 195 G HN 0.570 nan 8.290 nan 0.000 0.557 196 I N 2.722 123.310 120.570 0.031 0.000 2.517 196 I HA 0.252 4.418 4.170 -0.007 0.000 0.285 196 I C -1.626 174.538 176.117 0.078 0.000 1.106 196 I CA -1.264 60.065 61.300 0.048 0.000 1.402 196 I CB 0.856 38.919 38.000 0.105 0.000 1.399 196 I HN 0.223 nan 8.210 nan 0.000 0.535 197 P HA 0.161 nan 4.420 nan 0.000 0.271 197 P C -0.493 176.920 177.300 0.188 0.000 1.220 197 P CA -0.163 62.997 63.100 0.099 0.000 0.768 197 P CB 0.520 32.255 31.700 0.057 0.000 0.848 198 N N 1.109 119.887 118.700 0.129 0.000 2.376 198 N HA -0.053 4.683 4.740 -0.007 0.000 0.177 198 N C -0.006 175.586 175.510 0.136 0.000 1.024 198 N CA 0.361 53.488 53.050 0.128 0.000 0.893 198 N CB -0.351 38.181 38.487 0.076 0.000 0.980 198 N HN 0.462 nan 8.380 nan 0.000 0.439 199 N N 0.622 119.401 118.700 0.131 0.000 2.530 199 N HA 0.115 4.851 4.740 -0.007 0.000 0.277 199 N C 0.536 176.135 175.510 0.149 0.000 1.168 199 N CA -0.568 52.569 53.050 0.145 0.000 0.979 199 N CB 1.513 40.087 38.487 0.145 0.000 1.141 199 N HN -0.015 nan 8.380 nan 0.000 0.459 200 L N 2.519 123.828 121.223 0.143 0.000 1.955 200 L HA -0.176 4.160 4.340 -0.007 0.000 0.213 200 L C 2.143 179.036 176.870 0.039 0.000 1.072 200 L CA 1.808 56.691 54.840 0.072 0.000 0.755 200 L CB -0.597 41.509 42.059 0.078 0.000 0.888 200 L HN 0.752 nan 8.230 nan 0.000 0.432 201 M N 0.029 119.652 119.600 0.038 0.000 2.151 201 M HA -0.186 4.290 4.480 -0.007 0.000 0.256 201 M C -0.809 175.468 176.300 -0.039 0.000 1.072 201 M CA 2.813 58.110 55.300 -0.006 0.000 1.090 201 M CB -1.475 31.160 32.600 0.059 0.000 1.294 201 M HN 0.195 nan 8.290 nan 0.000 0.415 202 P HA -0.191 nan 4.420 nan 0.000 0.218 202 P C 1.322 178.601 177.300 -0.035 0.000 1.149 202 P CA 1.535 64.636 63.100 0.002 0.000 0.817 202 P CB -0.525 31.182 31.700 0.011 0.000 0.785 203 Y N 0.895 121.145 120.300 -0.084 0.000 2.114 203 Y HA -0.178 4.368 4.550 -0.006 0.000 0.284 203 Y C 2.467 178.267 175.900 -0.168 0.000 1.143 203 Y CA 1.456 59.503 58.100 -0.088 0.000 1.135 203 Y CB -1.064 37.357 38.460 -0.064 0.000 0.980 203 Y HN -0.245 nan 8.280 nan 0.000 0.499 204 I N -0.185 120.361 120.570 -0.039 0.000 2.151 204 I HA -0.418 3.748 4.170 -0.007 0.000 0.243 204 I C 2.645 178.425 176.117 -0.562 0.000 1.080 204 I CA 1.424 62.540 61.300 -0.307 0.000 1.339 204 I CB -0.858 36.849 38.000 -0.488 0.000 1.039 204 I HN 0.328 nan 8.210 nan 0.000 0.409 205 A N 0.047 122.482 122.820 -0.642 0.000 1.883 205 A HA -0.268 4.048 4.320 -0.007 0.000 0.217 205 A C 2.273 179.780 177.584 -0.130 0.000 1.186 205 A CA 1.666 53.432 52.037 -0.451 0.000 0.624 205 A CB -0.669 18.284 19.000 -0.078 0.000 0.822 205 A HN 0.486 nan 8.150 nan 0.000 0.444 206 Q N -0.597 119.106 119.800 -0.162 0.000 2.124 206 Q HA -0.115 4.221 4.340 -0.007 0.000 0.202 206 Q C 2.177 178.097 176.000 -0.133 0.000 0.977 206 Q CA 1.562 57.278 55.803 -0.146 0.000 0.850 206 Q CB -0.339 28.250 28.738 -0.247 0.000 0.901 206 Q HN 0.506 nan 8.270 nan 0.000 0.429 207 V N 0.931 120.743 119.914 -0.171 0.000 2.332 207 V HA -0.306 3.810 4.120 -0.007 0.000 0.248 207 V C 2.275 178.347 176.094 -0.036 0.000 1.055 207 V CA 1.923 64.171 62.300 -0.087 0.000 1.038 207 V CB -0.934 30.876 31.823 -0.022 0.000 0.651 207 V HN 0.403 nan 8.190 nan 0.000 0.450 208 A N -0.771 122.020 122.820 -0.048 0.000 1.933 208 A HA -0.174 4.142 4.320 -0.007 0.000 0.218 208 A C 2.383 180.056 177.584 0.149 0.000 1.175 208 A CA 1.923 53.968 52.037 0.014 0.000 0.628 208 A CB -0.712 18.278 19.000 -0.017 0.000 0.814 208 A HN 0.349 nan 8.150 nan 0.000 0.444 209 V N -0.703 119.340 119.914 0.215 0.000 3.141 209 V HA 0.200 4.316 4.120 -0.007 0.000 0.265 209 V C 1.599 177.756 176.094 0.106 0.000 1.126 209 V CA 1.843 64.292 62.300 0.248 0.000 1.141 209 V CB -0.403 31.524 31.823 0.174 0.000 0.743 209 V HN 1.303 nan 8.190 nan 0.000 0.492 210 G N 0.352 109.183 108.800 0.052 0.000 2.176 210 G HA2 -0.315 3.641 3.960 -0.007 0.000 0.232 210 G HA3 -0.315 3.641 3.960 -0.007 0.000 0.232 210 G C 0.845 175.738 174.900 -0.013 0.000 0.986 210 G CA 0.546 45.657 45.100 0.019 0.000 0.643 210 G HN 0.531 nan 8.290 nan 0.000 0.522 211 R N 0.393 120.871 120.500 -0.035 0.000 2.200 211 R HA 0.323 4.659 4.340 -0.007 0.000 0.208 211 R C 1.076 177.328 176.300 -0.080 0.000 1.033 211 R CA 0.836 56.899 56.100 -0.061 0.000 1.000 211 R CB 0.001 30.251 30.300 -0.083 0.000 0.906 211 R HN 0.448 nan 8.270 nan 0.000 0.462 212 R N -0.570 119.876 120.500 -0.090 0.000 2.686 212 R HA 0.164 4.500 4.340 -0.007 0.000 0.286 212 R C -0.430 175.860 176.300 -0.016 0.000 0.969 212 R CA -0.442 55.605 56.100 -0.089 0.000 0.898 212 R CB 1.619 31.773 30.300 -0.244 0.000 1.183 212 R HN 0.015 nan 8.270 nan 0.000 0.456 213 D N 0.134 120.548 120.400 0.024 0.000 2.106 213 D HA -0.033 4.603 4.640 -0.007 0.000 0.203 213 D C -0.136 176.202 176.300 0.064 0.000 0.977 213 D CA 1.214 55.234 54.000 0.033 0.000 0.844 213 D CB 0.435 41.252 40.800 0.028 0.000 1.002 213 D HN 0.246 nan 8.370 nan 0.000 0.461 214 S N -1.206 114.579 115.700 0.141 0.000 2.537 214 S HA 0.454 4.920 4.470 -0.007 0.000 0.270 214 S C -1.711 173.059 174.600 0.284 0.000 1.142 214 S CA -0.972 57.344 58.200 0.194 0.000 0.870 214 S CB 0.820 64.142 63.200 0.204 0.000 1.112 214 S HN 0.186 nan 8.310 nan 0.000 0.466 215 L N 4.238 125.564 121.223 0.171 0.000 2.290 215 L HA 0.825 5.161 4.340 -0.007 0.000 0.284 215 L C 0.132 176.750 176.870 -0.419 0.000 1.078 215 L CA 0.072 54.879 54.840 -0.055 0.000 0.815 215 L CB 0.837 42.833 42.059 -0.105 0.000 1.162 215 L HN 0.808 nan 8.230 nan 0.000 0.435 216 A N 6.794 129.223 122.820 -0.652 0.000 2.289 216 A HA 0.575 4.891 4.320 -0.007 0.000 0.298 216 A C -0.319 176.678 177.584 -0.978 0.000 1.208 216 A CA -0.434 50.979 52.037 -1.040 0.000 0.845 216 A CB -0.105 18.645 19.000 -0.416 0.000 1.125 216 A HN 0.737 nan 8.150 nan 0.000 0.517 217 I N 3.097 123.175 120.570 -0.821 0.000 2.312 217 I HA 0.186 4.352 4.170 -0.007 0.000 0.290 217 I C -0.793 175.104 176.117 -0.367 0.000 1.008 217 I CA -0.183 60.708 61.300 -0.680 0.000 1.226 217 I CB 0.781 38.452 38.000 -0.549 0.000 1.371 217 I HN 0.601 nan 8.210 nan 0.000 0.468 218 F N 5.559 125.515 119.950 0.010 0.000 2.556 218 F HA 0.425 4.948 4.527 -0.006 0.000 0.344 218 F C 1.278 177.186 175.800 0.181 0.000 1.255 218 F CA -0.264 57.788 58.000 0.086 0.000 1.091 218 F CB -0.247 38.797 39.000 0.074 0.000 1.325 218 F HN 0.690 nan 8.300 nan 0.000 0.627 219 G N 3.108 112.085 108.800 0.295 0.000 2.785 219 G HA2 -0.172 3.784 3.960 -0.007 0.000 0.686 219 G HA3 -0.172 3.784 3.960 -0.007 0.000 0.686 219 G C -0.395 174.580 174.900 0.126 0.000 1.155 219 G CA -0.548 44.619 45.100 0.112 0.000 0.760 219 G HN 0.811 nan 8.290 nan 0.000 0.624 220 N N -0.284 118.367 118.700 -0.081 0.000 2.167 220 N HA 0.163 4.899 4.740 -0.007 0.000 0.234 220 N C 0.351 175.751 175.510 -0.183 0.000 1.312 220 N CA 0.635 53.577 53.050 -0.181 0.000 0.861 220 N CB 0.690 38.781 38.487 -0.661 0.000 1.217 220 N HN 0.662 nan 8.380 nan 0.000 0.504 221 D N -0.708 119.553 120.400 -0.232 0.000 2.670 221 D HA 0.109 4.745 4.640 -0.007 0.000 0.255 221 D C -0.575 175.591 176.300 -0.224 0.000 1.286 221 D CA -0.521 53.350 54.000 -0.215 0.000 0.830 221 D CB -0.604 40.074 40.800 -0.203 0.000 1.065 221 D HN 0.061 nan 8.370 nan 0.000 0.486 222 Y N 0.891 121.192 120.300 0.001 0.000 2.326 222 Y HA 0.342 4.888 4.550 -0.007 0.000 0.324 222 Y C -1.484 174.422 175.900 0.010 0.000 1.291 222 Y CA -2.335 55.775 58.100 0.016 0.000 1.348 222 Y CB 0.609 39.087 38.460 0.029 0.000 1.294 222 Y HN -0.159 nan 8.280 nan 0.000 0.525 223 P HA 0.036 nan 4.420 nan 0.000 0.249 223 P C -0.625 176.746 177.300 0.117 0.000 1.686 223 P CA 0.122 63.303 63.100 0.134 0.000 0.873 223 P CB -0.797 30.974 31.700 0.119 0.000 1.828 224 T N -4.859 109.769 114.554 0.124 0.000 2.932 224 T HA 0.282 4.629 4.350 -0.007 0.000 0.289 224 T C 1.135 175.868 174.700 0.054 0.000 1.039 224 T CA -0.856 61.294 62.100 0.083 0.000 1.024 224 T CB 2.087 71.004 68.868 0.082 0.000 1.090 224 T HN -0.007 nan 8.240 nan 0.000 0.496 225 E N 0.520 120.738 120.200 0.031 0.000 2.147 225 E HA -0.276 4.070 4.350 -0.007 0.000 0.199 225 E C 0.968 177.577 176.600 0.016 0.000 1.005 225 E CA 2.236 58.645 56.400 0.016 0.000 0.810 225 E CB -0.021 29.678 29.700 -0.000 0.000 0.736 225 E HN 0.843 nan 8.360 nan 0.000 0.460 226 D N -2.812 117.601 120.400 0.022 0.000 2.469 226 D HA 0.134 4.770 4.640 -0.007 0.000 0.213 226 D C 1.155 177.472 176.300 0.029 0.000 1.135 226 D CA 0.697 54.710 54.000 0.021 0.000 0.834 226 D CB 0.680 41.493 40.800 0.020 0.000 1.009 226 D HN 0.283 nan 8.370 nan 0.000 0.507 227 G N 0.151 108.985 108.800 0.057 0.000 2.241 227 G HA2 -0.270 3.686 3.960 -0.007 0.000 0.244 227 G HA3 -0.270 3.686 3.960 -0.007 0.000 0.244 227 G C 0.576 175.587 174.900 0.185 0.000 0.998 227 G CA 0.530 45.678 45.100 0.080 0.000 0.621 227 G HN 0.835 nan 8.290 nan 0.000 0.519 228 T N -0.524 114.128 114.554 0.164 0.000 2.902 228 T HA 0.649 4.995 4.350 -0.007 0.000 0.280 228 T C 1.016 175.804 174.700 0.147 0.000 0.992 228 T CA 0.336 62.564 62.100 0.213 0.000 1.015 228 T CB 1.790 70.735 68.868 0.129 0.000 1.044 228 T HN 1.525 nan 8.240 nan 0.000 0.520 229 G N 0.071 108.916 108.800 0.075 0.000 2.432 229 G HA2 0.452 4.408 3.960 -0.007 0.000 0.239 229 G HA3 0.452 4.408 3.960 -0.007 0.000 0.239 229 G C -0.568 174.299 174.900 -0.056 0.000 1.291 229 G CA -0.578 44.441 45.100 -0.134 0.000 0.863 229 G HN 0.771 nan 8.290 nan 0.000 0.560 230 V N 4.586 124.448 119.914 -0.087 0.000 2.370 230 V HA 0.505 4.621 4.120 -0.007 0.000 0.283 230 V C 0.198 176.248 176.094 -0.074 0.000 1.023 230 V CA -0.627 61.648 62.300 -0.042 0.000 0.857 230 V CB 0.995 32.798 31.823 -0.033 0.000 0.985 230 V HN 0.760 nan 8.190 nan 0.000 0.443 231 R N 2.291 122.747 120.500 -0.074 0.000 2.950 231 R HA 0.521 4.857 4.340 -0.007 0.000 0.253 231 R C -1.082 174.973 176.300 -0.408 0.000 1.168 231 R CA -0.886 55.027 56.100 -0.313 0.000 1.014 231 R CB 1.660 31.697 30.300 -0.437 0.000 1.228 231 R HN 0.641 nan 8.270 nan 0.000 0.487 232 D N 0.938 120.944 120.400 -0.657 0.000 2.381 232 D HA 0.295 4.931 4.640 -0.007 0.000 0.235 232 D C -1.161 174.851 176.300 -0.479 0.000 1.068 232 D CA -0.229 53.534 54.000 -0.395 0.000 0.832 232 D CB 0.661 41.262 40.800 -0.332 0.000 1.101 232 D HN 0.257 nan 8.370 nan 0.000 0.515 233 Y N 2.846 123.208 120.300 0.103 0.000 2.376 233 Y HA 0.455 5.002 4.550 -0.006 0.000 0.340 233 Y C 0.160 176.153 175.900 0.155 0.000 0.965 233 Y CA -0.971 57.209 58.100 0.133 0.000 1.078 233 Y CB 2.051 40.562 38.460 0.085 0.000 1.193 233 Y HN 0.261 nan 8.280 nan 0.000 0.452 234 I N 3.421 124.175 120.570 0.307 0.000 2.465 234 I HA 0.309 4.475 4.170 -0.007 0.000 0.291 234 I C -0.568 175.676 176.117 0.213 0.000 1.014 234 I CA -0.798 60.658 61.300 0.260 0.000 1.093 234 I CB 0.934 39.091 38.000 0.262 0.000 1.267 234 I HN 0.702 nan 8.210 nan 0.000 0.431 235 H N 6.561 125.699 119.070 0.112 0.000 2.964 235 H HA -0.002 4.550 4.556 -0.007 0.000 0.328 235 H C 0.889 176.201 175.328 -0.026 0.000 1.030 235 H CA 0.839 56.918 56.048 0.053 0.000 1.445 235 H CB 1.831 31.612 29.762 0.031 0.000 1.449 235 H HN 0.666 nan 8.280 nan 0.000 0.581 236 V N 6.359 126.188 119.914 -0.142 0.000 2.546 236 V HA -0.299 3.817 4.120 -0.007 0.000 0.254 236 V C 2.157 178.198 176.094 -0.088 0.000 1.076 236 V CA 1.871 63.995 62.300 -0.292 0.000 1.087 236 V CB -0.351 30.992 31.823 -0.800 0.000 0.674 236 V HN 0.710 nan 8.190 nan 0.000 0.470 237 M N -1.159 118.613 119.600 0.287 0.000 2.200 237 M HA -0.079 4.397 4.480 -0.007 0.000 0.265 237 M C 1.941 178.302 176.300 0.102 0.000 1.066 237 M CA 1.571 56.940 55.300 0.114 0.000 1.127 237 M CB -1.257 31.338 32.600 -0.009 0.000 1.379 237 M HN 0.372 nan 8.290 nan 0.000 0.420 238 D N 0.537 121.025 120.400 0.146 0.000 2.117 238 D HA -0.108 4.528 4.640 -0.007 0.000 0.198 238 D C 2.051 178.601 176.300 0.417 0.000 0.982 238 D CA 0.877 55.026 54.000 0.249 0.000 0.828 238 D CB -0.178 40.754 40.800 0.219 0.000 0.967 238 D HN 0.187 nan 8.370 nan 0.000 0.464 239 L N 1.130 122.494 121.223 0.235 0.000 2.017 239 L HA -0.102 4.234 4.340 -0.007 0.000 0.208 239 L C 2.173 179.098 176.870 0.092 0.000 1.073 239 L CA 1.895 56.789 54.840 0.089 0.000 0.745 239 L CB -0.822 41.155 42.059 -0.136 0.000 0.894 239 L HN -0.044 nan 8.230 nan 0.000 0.432 240 A N -0.788 122.041 122.820 0.015 0.000 1.883 240 A HA -0.249 4.067 4.320 -0.007 0.000 0.217 240 A C 2.039 179.702 177.584 0.131 0.000 1.186 240 A CA 1.984 54.035 52.037 0.023 0.000 0.624 240 A CB -0.948 18.056 19.000 0.007 0.000 0.822 240 A HN 0.543 nan 8.150 nan 0.000 0.444 241 D N -0.383 120.124 120.400 0.178 0.000 2.123 241 D HA -0.107 4.529 4.640 -0.007 0.000 0.196 241 D C 2.088 178.509 176.300 0.201 0.000 0.992 241 D CA 1.529 55.669 54.000 0.233 0.000 0.833 241 D CB -0.756 40.226 40.800 0.303 0.000 0.954 241 D HN 0.445 nan 8.370 nan 0.000 0.455 242 G N -0.299 108.556 108.800 0.092 0.000 2.442 242 G HA2 -0.280 3.676 3.960 -0.007 0.000 0.219 242 G HA3 -0.280 3.676 3.960 -0.007 0.000 0.219 242 G C 1.357 176.035 174.900 -0.370 0.000 1.141 242 G CA 0.944 45.660 45.100 -0.640 0.000 0.763 242 G HN 0.343 nan 8.290 nan 0.000 0.554 243 H N -0.333 118.611 119.070 -0.211 0.000 2.353 243 H HA 0.011 4.563 4.556 -0.007 0.000 0.300 243 H C 2.766 178.028 175.328 -0.110 0.000 1.090 243 H CA 1.228 57.194 56.048 -0.137 0.000 1.327 243 H CB -0.246 29.512 29.762 -0.008 0.000 1.383 243 H HN 0.207 nan 8.280 nan 0.000 0.508 244 V N -0.253 119.694 119.914 0.055 0.000 2.307 244 V HA -0.220 3.896 4.120 -0.007 0.000 0.245 244 V C 2.403 178.489 176.094 -0.013 0.000 1.045 244 V CA 1.542 63.855 62.300 0.022 0.000 1.024 244 V CB -0.595 31.277 31.823 0.081 0.000 0.651 244 V HN 0.250 nan 8.190 nan 0.000 0.449 245 V N 0.430 120.335 119.914 -0.014 0.000 2.295 245 V HA -0.273 3.843 4.120 -0.007 0.000 0.246 245 V C 2.753 178.783 176.094 -0.107 0.000 1.049 245 V CA 2.040 64.324 62.300 -0.027 0.000 1.024 245 V CB -1.280 30.552 31.823 0.014 0.000 0.648 245 V HN 0.555 nan 8.190 nan 0.000 0.447 246 A N -0.349 122.356 122.820 -0.193 0.000 1.892 246 A HA -0.321 3.995 4.320 -0.007 0.000 0.218 246 A C 2.320 179.825 177.584 -0.132 0.000 1.188 246 A CA 2.640 54.543 52.037 -0.223 0.000 0.631 246 A CB -0.570 18.250 19.000 -0.301 0.000 0.822 246 A HN 0.526 nan 8.150 nan 0.000 0.447 247 M N -0.649 118.880 119.600 -0.118 0.000 2.086 247 M HA -0.189 4.287 4.480 -0.007 0.000 0.261 247 M C 1.982 178.232 176.300 -0.083 0.000 1.067 247 M CA 2.292 57.529 55.300 -0.105 0.000 1.116 247 M CB -0.344 32.174 32.600 -0.136 0.000 1.348 247 M HN 0.559 nan 8.290 nan 0.000 0.407 248 E N 0.115 120.276 120.200 -0.065 0.000 2.072 248 E HA -0.189 4.157 4.350 -0.007 0.000 0.191 248 E C 1.899 178.488 176.600 -0.019 0.000 0.985 248 E CA 1.318 57.712 56.400 -0.012 0.000 0.801 248 E CB 0.012 29.741 29.700 0.048 0.000 0.750 248 E HN 0.561 nan 8.360 nan 0.000 0.452 249 K N 0.150 120.522 120.400 -0.048 0.000 2.314 249 K HA 0.068 4.384 4.320 -0.007 0.000 0.198 249 K C 1.905 178.457 176.600 -0.081 0.000 1.045 249 K CA 0.381 56.634 56.287 -0.057 0.000 0.988 249 K CB 0.306 32.761 32.500 -0.074 0.000 0.783 249 K HN 0.107 nan 8.250 nan 0.000 0.484 250 L N 0.808 121.974 121.223 -0.095 0.000 2.416 250 L HA 0.162 4.498 4.340 -0.007 0.000 0.216 250 L C 0.833 177.683 176.870 -0.034 0.000 1.098 250 L CA -0.439 54.327 54.840 -0.124 0.000 0.840 250 L CB -0.132 41.862 42.059 -0.110 0.000 0.981 250 L HN -0.009 nan 8.230 nan 0.000 0.462 251 A N 1.371 124.179 122.820 -0.021 0.000 2.580 251 A HA -0.063 4.253 4.320 -0.007 0.000 0.244 251 A C 0.785 178.371 177.584 0.003 0.000 1.045 251 A CA 0.412 52.444 52.037 -0.007 0.000 0.761 251 A CB -0.260 18.729 19.000 -0.019 0.000 0.962 251 A HN 0.667 nan 8.150 nan 0.000 0.512 252 N N -0.051 118.657 118.700 0.014 0.000 2.878 252 N HA -0.142 4.594 4.740 -0.007 0.000 0.247 252 N C -0.610 174.929 175.510 0.048 0.000 1.021 252 N CA 1.766 54.827 53.050 0.018 0.000 0.873 252 N CB -1.171 37.316 38.487 0.002 0.000 1.128 252 N HN 0.838 nan 8.380 nan 0.000 0.571 253 K N 1.126 121.574 120.400 0.081 0.000 2.347 253 K HA 0.318 4.634 4.320 -0.007 0.000 0.262 253 K C -2.485 174.273 176.600 0.263 0.000 1.052 253 K CA -1.515 54.837 56.287 0.108 0.000 0.946 253 K CB 1.378 33.880 32.500 0.004 0.000 1.220 253 K HN -0.084 nan 8.250 nan 0.000 0.450 254 P HA 0.025 nan 4.420 nan 0.000 0.266 254 P C 0.132 177.538 177.300 0.175 0.000 1.195 254 P CA 0.350 63.555 63.100 0.174 0.000 0.768 254 P CB 0.897 32.663 31.700 0.110 0.000 0.838 255 G N 0.448 109.250 108.800 0.004 0.000 2.361 255 G HA2 0.133 4.089 3.960 -0.007 0.000 0.331 255 G HA3 0.133 4.089 3.960 -0.007 0.000 0.331 255 G C -1.818 172.715 174.900 -0.612 0.000 1.324 255 G CA -0.783 44.160 45.100 -0.262 0.000 0.984 255 G HN 0.358 nan 8.290 nan 0.000 0.586 256 V N 2.468 122.065 119.914 -0.528 0.000 2.293 256 V HA 0.438 4.554 4.120 -0.007 0.000 0.275 256 V C -0.584 175.290 176.094 -0.366 0.000 1.021 256 V CA -0.851 61.235 62.300 -0.356 0.000 0.815 256 V CB 0.909 32.633 31.823 -0.166 0.000 1.025 256 V HN 0.671 nan 8.190 nan 0.000 0.448 257 H N 5.659 124.742 119.070 0.022 0.000 2.597 257 H HA 0.501 5.053 4.556 -0.006 0.000 0.303 257 H C -0.305 174.945 175.328 -0.131 0.000 1.057 257 H CA -0.391 55.631 56.048 -0.043 0.000 1.261 257 H CB 1.369 31.221 29.762 0.150 0.000 1.397 257 H HN 0.464 nan 8.280 nan 0.000 0.461 258 I N 4.164 124.580 120.570 -0.256 0.000 2.336 258 I HA 0.252 4.418 4.170 -0.007 0.000 0.292 258 I C -0.690 175.133 176.117 -0.491 0.000 0.991 258 I CA -0.508 60.651 61.300 -0.235 0.000 1.227 258 I CB 0.757 38.665 38.000 -0.154 0.000 1.366 258 I HN 0.396 nan 8.210 nan 0.000 0.466 259 Y N 3.924 124.230 120.300 0.010 0.000 2.470 259 Y HA 0.344 4.890 4.550 -0.006 0.000 0.341 259 Y C -0.169 175.734 175.900 0.006 0.000 1.021 259 Y CA -1.090 57.011 58.100 0.001 0.000 1.025 259 Y CB 1.716 40.138 38.460 -0.064 0.000 1.266 259 Y HN 0.460 nan 8.280 nan 0.000 0.448 260 N N 3.293 122.119 118.700 0.210 0.000 2.499 260 N HA 0.450 5.186 4.740 -0.007 0.000 0.281 260 N C -1.220 174.397 175.510 0.179 0.000 1.098 260 N CA -0.244 52.925 53.050 0.198 0.000 0.979 260 N CB 1.153 39.770 38.487 0.217 0.000 1.121 260 N HN 0.534 nan 8.380 nan 0.000 0.466 261 L N 1.389 122.707 121.223 0.159 0.000 2.305 261 L HA 0.764 5.100 4.340 -0.007 0.000 0.284 261 L C 0.745 177.814 176.870 0.332 0.000 1.013 261 L CA -0.625 54.254 54.840 0.065 0.000 0.819 261 L CB 1.568 43.507 42.059 -0.199 0.000 1.227 261 L HN 0.573 nan 8.230 nan 0.000 0.417 262 G N 0.956 110.056 108.800 0.499 0.000 2.451 262 G HA2 0.431 4.387 3.960 -0.007 0.000 0.292 262 G HA3 0.431 4.387 3.960 -0.007 0.000 0.292 262 G C -0.057 175.074 174.900 0.384 0.000 1.427 262 G CA 0.072 45.441 45.100 0.448 0.000 0.792 262 G HN 0.518 nan 8.290 nan 0.000 0.498 263 A N -1.252 121.723 122.820 0.258 0.000 2.066 263 A HA 0.465 4.782 4.320 -0.007 0.000 0.218 263 A C 2.140 179.797 177.584 0.121 0.000 1.157 263 A CA 2.026 54.146 52.037 0.138 0.000 0.670 263 A CB -0.648 18.410 19.000 0.097 0.000 0.804 263 A HN 2.822 nan 8.150 nan 0.000 0.453 264 G N -1.984 106.934 108.800 0.196 0.000 2.175 264 G HA2 -0.073 3.883 3.960 -0.007 0.000 0.244 264 G HA3 -0.073 3.883 3.960 -0.007 0.000 0.244 264 G C 0.342 175.308 174.900 0.111 0.000 0.982 264 G CA 0.667 45.907 45.100 0.233 0.000 0.641 264 G HN 1.896 nan 8.290 nan 0.000 0.527 265 V N -2.612 117.219 119.914 -0.139 0.000 3.160 265 V HA 1.036 5.152 4.120 -0.007 0.000 0.310 265 V C 0.422 176.133 176.094 -0.639 0.000 1.181 265 V CA -0.147 61.783 62.300 -0.617 0.000 1.047 265 V CB 1.722 33.330 31.823 -0.357 0.000 1.068 265 V HN 1.433 nan 8.190 nan 0.000 0.441 266 G N 0.484 108.721 108.800 -0.939 0.000 2.471 266 G HA2 0.727 4.683 3.960 -0.007 0.000 0.332 266 G HA3 0.727 4.683 3.960 -0.007 0.000 0.332 266 G C -1.256 173.479 174.900 -0.275 0.000 1.176 266 G CA -0.858 43.934 45.100 -0.513 0.000 0.949 266 G HN 0.930 nan 8.290 nan 0.000 0.488 267 N N -0.730 117.937 118.700 -0.056 0.000 2.260 267 N HA 0.473 5.209 4.740 -0.007 0.000 0.293 267 N C -0.071 175.480 175.510 0.070 0.000 1.058 267 N CA -0.651 52.407 53.050 0.014 0.000 0.824 267 N CB 2.295 40.830 38.487 0.080 0.000 1.551 267 N HN 0.663 nan 8.380 nan 0.000 0.475 268 S N 0.231 115.932 115.700 0.002 0.000 2.624 268 S HA 0.211 4.677 4.470 -0.007 0.000 0.263 268 S C 1.305 175.900 174.600 -0.009 0.000 1.287 268 S CA -0.729 57.474 58.200 0.006 0.000 0.990 268 S CB 0.826 64.020 63.200 -0.011 0.000 0.950 268 S HN 0.248 nan 8.310 nan 0.000 0.561 269 V N 1.587 121.490 119.914 -0.019 0.000 2.287 269 V HA -0.177 3.939 4.120 -0.007 0.000 0.248 269 V C 2.421 178.417 176.094 -0.165 0.000 1.053 269 V CA 2.028 64.273 62.300 -0.092 0.000 1.027 269 V CB -1.193 30.562 31.823 -0.113 0.000 0.646 269 V HN 0.799 nan 8.190 nan 0.000 0.447 270 L N -0.301 120.836 121.223 -0.142 0.000 2.083 270 L HA -0.167 4.169 4.340 -0.007 0.000 0.209 270 L C 2.405 179.203 176.870 -0.121 0.000 1.083 270 L CA 1.452 56.187 54.840 -0.175 0.000 0.752 270 L CB -0.791 41.208 42.059 -0.100 0.000 0.899 270 L HN 0.349 nan 8.230 nan 0.000 0.433 271 D N -0.128 120.220 120.400 -0.086 0.000 2.123 271 D HA -0.151 4.485 4.640 -0.007 0.000 0.196 271 D C 2.313 178.556 176.300 -0.094 0.000 0.992 271 D CA 1.179 55.134 54.000 -0.074 0.000 0.833 271 D CB -0.151 40.611 40.800 -0.063 0.000 0.954 271 D HN 0.139 nan 8.370 nan 0.000 0.455 272 V N 0.684 120.514 119.914 -0.140 0.000 2.427 272 V HA -0.174 3.942 4.120 -0.007 0.000 0.248 272 V C 2.645 178.686 176.094 -0.087 0.000 1.051 272 V CA 0.885 63.079 62.300 -0.177 0.000 1.048 272 V CB -0.365 31.248 31.823 -0.348 0.000 0.666 272 V HN 0.050 nan 8.190 nan 0.000 0.456 273 V N 0.702 120.544 119.914 -0.120 0.000 2.307 273 V HA -0.257 3.859 4.120 -0.007 0.000 0.245 273 V C 2.109 178.204 176.094 0.002 0.000 1.045 273 V CA 2.413 64.668 62.300 -0.075 0.000 1.024 273 V CB -0.952 30.753 31.823 -0.197 0.000 0.651 273 V HN 0.632 nan 8.190 nan 0.000 0.449 274 N N 0.403 119.086 118.700 -0.029 0.000 2.149 274 N HA -0.165 4.571 4.740 -0.007 0.000 0.188 274 N C 1.891 177.393 175.510 -0.013 0.000 1.019 274 N CA 1.173 54.219 53.050 -0.006 0.000 0.857 274 N CB -0.278 38.199 38.487 -0.016 0.000 0.997 274 N HN 0.495 nan 8.380 nan 0.000 0.426 275 A N 0.544 123.350 122.820 -0.022 0.000 1.972 275 A HA -0.127 4.189 4.320 -0.007 0.000 0.219 275 A C 1.881 179.424 177.584 -0.068 0.000 1.169 275 A CA 0.954 52.963 52.037 -0.046 0.000 0.635 275 A CB -0.650 18.321 19.000 -0.049 0.000 0.810 275 A HN 0.288 nan 8.150 nan 0.000 0.446 276 F N 0.937 120.823 119.950 -0.107 0.000 2.128 276 F HA -0.092 4.431 4.527 -0.007 0.000 0.295 276 F C 2.711 178.400 175.800 -0.185 0.000 1.100 276 F CA 1.697 59.621 58.000 -0.126 0.000 1.260 276 F CB -0.285 38.652 39.000 -0.106 0.000 1.009 276 F HN 0.194 nan 8.300 nan 0.000 0.476 277 S N -0.008 115.733 115.700 0.068 0.000 2.374 277 S HA -0.279 4.187 4.470 -0.007 0.000 0.227 277 S C 2.033 176.557 174.600 -0.127 0.000 1.037 277 S CA 1.610 59.794 58.200 -0.027 0.000 1.024 277 S CB -0.424 62.776 63.200 -0.001 0.000 0.861 277 S HN 0.322 nan 8.310 nan 0.000 0.456 278 K N 1.206 121.537 120.400 -0.115 0.000 2.032 278 K HA -0.089 4.227 4.320 -0.007 0.000 0.209 278 K C 2.249 178.720 176.600 -0.215 0.000 1.048 278 K CA 1.250 57.456 56.287 -0.135 0.000 0.927 278 K CB -0.336 32.106 32.500 -0.096 0.000 0.712 278 K HN 0.319 nan 8.250 nan 0.000 0.441 279 A N 0.653 123.272 122.820 -0.335 0.000 1.898 279 A HA -0.164 4.152 4.320 -0.007 0.000 0.216 279 A C 2.380 179.586 177.584 -0.630 0.000 1.181 279 A CA 1.575 53.357 52.037 -0.424 0.000 0.620 279 A CB -0.882 17.794 19.000 -0.540 0.000 0.819 279 A HN 0.726 nan 8.150 nan 0.000 0.442 280 C N -2.153 116.586 119.300 -0.936 0.000 2.626 280 C HA 0.521 4.977 4.460 -0.007 0.000 0.266 280 C C 1.806 176.419 174.990 -0.628 0.000 1.317 280 C CA 0.054 58.180 59.018 -1.486 0.000 1.716 280 C CB -1.037 25.609 27.740 -1.825 0.000 1.819 280 C HN 1.678 nan 8.230 nan 0.000 0.578 281 G N 1.263 109.859 108.800 -0.339 0.000 2.153 281 G HA2 -0.230 3.726 3.960 -0.007 0.000 0.252 281 G HA3 -0.230 3.726 3.960 -0.007 0.000 0.252 281 G C -0.124 174.704 174.900 -0.120 0.000 0.994 281 G CA 0.778 45.784 45.100 -0.156 0.000 0.698 281 G HN 1.139 nan 8.290 nan 0.000 0.521 282 K N -1.329 118.981 120.400 -0.150 0.000 2.578 282 K HA 0.557 4.873 4.320 -0.007 0.000 0.269 282 K C -3.430 173.126 176.600 -0.074 0.000 0.941 282 K CA -1.978 54.255 56.287 -0.089 0.000 0.847 282 K CB 2.040 34.496 32.500 -0.072 0.000 1.397 282 K HN -0.076 nan 8.250 nan 0.000 0.422 283 P HA 0.006 nan 4.420 nan 0.000 0.260 283 P C -0.017 177.277 177.300 -0.011 0.000 1.207 283 P CA -0.297 62.792 63.100 -0.018 0.000 0.780 283 P CB 0.470 32.154 31.700 -0.027 0.000 0.789 284 V N 4.344 124.274 119.914 0.027 0.000 2.585 284 V HA -0.028 4.088 4.120 -0.007 0.000 0.296 284 V C 1.162 177.289 176.094 0.055 0.000 1.035 284 V CA 0.149 62.472 62.300 0.038 0.000 1.084 284 V CB -0.172 31.684 31.823 0.055 0.000 0.953 284 V HN 0.543 nan 8.190 nan 0.000 0.483 285 N N 4.284 122.992 118.700 0.013 0.000 2.514 285 N HA 0.398 5.135 4.740 -0.007 0.000 0.277 285 N C -0.844 174.697 175.510 0.051 0.000 1.126 285 N CA -0.106 52.922 53.050 -0.037 0.000 0.978 285 N CB 0.489 38.961 38.487 -0.025 0.000 1.106 285 N HN 0.622 nan 8.380 nan 0.000 0.461 286 Y N -0.249 120.013 120.300 -0.063 0.000 2.670 286 Y HA 0.574 5.120 4.550 -0.006 0.000 0.334 286 Y C -1.015 174.812 175.900 -0.122 0.000 1.185 286 Y CA -1.135 56.880 58.100 -0.141 0.000 1.053 286 Y CB 1.202 39.480 38.460 -0.302 0.000 1.298 286 Y HN 0.558 nan 8.280 nan 0.000 0.459 287 H N -0.596 118.432 119.070 -0.068 0.000 3.017 287 H HA 0.517 5.069 4.556 -0.006 0.000 0.346 287 H C -2.188 172.972 175.328 -0.279 0.000 1.286 287 H CA -1.561 54.399 56.048 -0.147 0.000 1.120 287 H CB 1.485 31.220 29.762 -0.044 0.000 1.860 287 H HN 0.667 nan 8.280 nan 0.000 0.542 288 F N 0.585 120.609 119.950 0.124 0.000 2.379 288 F HA 0.676 5.199 4.527 -0.007 0.000 0.332 288 F C 0.795 176.640 175.800 0.075 0.000 1.096 288 F CA 0.083 58.095 58.000 0.019 0.000 1.105 288 F CB 1.708 40.743 39.000 0.059 0.000 1.189 288 F HN 0.841 nan 8.300 nan 0.000 0.515 289 A N 2.681 125.646 122.820 0.242 0.000 2.483 289 A HA 0.926 5.242 4.320 -0.007 0.000 0.286 289 A C -2.816 174.930 177.584 0.270 0.000 1.207 289 A CA -1.790 50.414 52.037 0.278 0.000 0.764 289 A CB 1.361 20.564 19.000 0.339 0.000 1.341 289 A HN 0.420 nan 8.150 nan 0.000 0.428 290 P HA 0.422 nan 4.420 nan 0.000 0.281 290 P C -0.905 176.493 177.300 0.164 0.000 1.264 290 P CA -0.748 62.434 63.100 0.135 0.000 0.824 290 P CB 0.468 32.210 31.700 0.070 0.000 1.092 291 R N 0.728 121.285 120.500 0.095 0.000 2.500 291 R HA -0.036 4.300 4.340 -0.007 0.000 0.281 291 R C 0.911 177.270 176.300 0.098 0.000 0.953 291 R CA 0.505 56.690 56.100 0.141 0.000 1.108 291 R CB -0.003 30.325 30.300 0.047 0.000 0.901 291 R HN 0.433 nan 8.270 nan 0.000 0.410 292 R N 2.753 123.318 120.500 0.108 0.000 2.438 292 R HA -0.018 4.318 4.340 -0.007 0.000 0.287 292 R C -0.171 176.126 176.300 -0.004 0.000 1.077 292 R CA -0.293 55.733 56.100 -0.123 0.000 1.034 292 R CB 0.655 30.741 30.300 -0.355 0.000 0.993 292 R HN 0.633 nan 8.270 nan 0.000 0.459 293 E N 2.845 123.022 120.200 -0.039 0.000 2.366 293 E HA 0.174 4.520 4.350 -0.007 0.000 0.266 293 E C 0.335 176.947 176.600 0.021 0.000 1.015 293 E CA 0.389 56.792 56.400 0.005 0.000 0.906 293 E CB 0.719 30.415 29.700 -0.006 0.000 0.979 293 E HN 0.817 nan 8.360 nan 0.000 0.443 294 G N 3.121 111.952 108.800 0.052 0.000 2.144 294 G HA2 -0.196 3.760 3.960 -0.007 0.000 0.218 294 G HA3 -0.196 3.760 3.960 -0.007 0.000 0.218 294 G C -0.647 174.299 174.900 0.076 0.000 0.988 294 G CA -0.070 45.065 45.100 0.059 0.000 0.659 294 G HN 0.638 nan 8.290 nan 0.000 0.522 295 D N 0.149 120.606 120.400 0.096 0.000 2.210 295 D HA 0.652 5.288 4.640 -0.007 0.000 0.249 295 D C 0.615 176.949 176.300 0.056 0.000 1.078 295 D CA -0.207 53.844 54.000 0.085 0.000 0.875 295 D CB 1.455 42.334 40.800 0.132 0.000 1.175 295 D HN 0.165 nan 8.370 nan 0.000 0.440 296 L N 3.870 125.084 121.223 -0.016 0.000 2.387 296 L HA 0.348 4.684 4.340 -0.007 0.000 0.266 296 L C -1.187 175.510 176.870 -0.289 0.000 1.059 296 L CA -1.285 53.524 54.840 -0.052 0.000 0.801 296 L CB 0.832 42.884 42.059 -0.010 0.000 1.223 296 L HN 0.318 nan 8.230 nan 0.000 0.456 297 P HA 0.013 nan 4.420 nan 0.000 0.217 297 P C -0.542 176.566 177.300 -0.321 0.000 1.151 297 P CA 0.843 63.587 63.100 -0.593 0.000 0.828 297 P CB 0.345 31.974 31.700 -0.120 0.000 0.788 298 A N -1.837 120.901 122.820 -0.137 0.000 2.547 298 A HA 0.621 4.937 4.320 -0.007 0.000 0.297 298 A C -1.448 176.106 177.584 -0.051 0.000 1.056 298 A CA -0.448 51.569 52.037 -0.034 0.000 0.688 298 A CB 1.202 20.271 19.000 0.116 0.000 1.282 298 A HN 0.178 nan 8.150 nan 0.000 0.400 299 C N 2.415 121.685 119.300 -0.050 0.000 3.006 299 C HA 0.934 5.390 4.460 -0.007 0.000 0.359 299 C C -2.126 172.705 174.990 -0.265 0.000 1.103 299 C CA -0.403 58.448 59.018 -0.278 0.000 1.286 299 C CB 0.170 27.749 27.740 -0.268 0.000 1.694 299 C HN 1.795 nan 8.230 nan 0.000 0.511 300 W N 4.076 124.991 121.300 -0.641 0.000 3.059 300 W HA 0.745 5.402 4.660 -0.005 0.000 0.329 300 W C -1.163 175.221 176.519 -0.225 0.000 1.246 300 W CA -0.209 56.845 57.345 -0.485 0.000 1.190 300 W CB 0.594 29.883 29.460 -0.286 0.000 1.423 300 W HN 1.031 nan 8.180 nan 0.000 0.571 301 A N 2.042 125.046 122.820 0.307 0.000 2.312 301 A HA 0.453 4.769 4.320 -0.007 0.000 0.326 301 A C -0.940 176.775 177.584 0.218 0.000 1.172 301 A CA -0.461 51.719 52.037 0.239 0.000 0.821 301 A CB 1.060 20.345 19.000 0.475 0.000 1.166 301 A HN 0.642 nan 8.150 nan 0.000 0.493 302 D N 2.184 122.612 120.400 0.046 0.000 2.316 302 D HA 0.415 5.051 4.640 -0.007 0.000 0.245 302 D C 0.396 176.783 176.300 0.145 0.000 1.171 302 D CA 0.241 54.293 54.000 0.087 0.000 0.856 302 D CB 1.367 42.137 40.800 -0.050 0.000 1.090 302 D HN 0.458 nan 8.370 nan 0.000 0.476 303 A N 3.247 126.193 122.820 0.211 0.000 2.708 303 A HA 0.171 4.487 4.320 -0.007 0.000 0.293 303 A C 1.707 179.430 177.584 0.232 0.000 1.303 303 A CA -0.318 51.875 52.037 0.260 0.000 0.949 303 A CB 0.056 19.278 19.000 0.369 0.000 1.121 303 A HN 0.483 nan 8.150 nan 0.000 0.542 304 S N 0.299 116.096 115.700 0.162 0.000 2.382 304 S HA -0.161 4.305 4.470 -0.007 0.000 0.228 304 S C 2.001 176.699 174.600 0.163 0.000 1.027 304 S CA 1.649 59.931 58.200 0.137 0.000 0.991 304 S CB -0.107 63.148 63.200 0.092 0.000 0.823 304 S HN 0.766 nan 8.310 nan 0.000 0.469 305 K N 1.527 122.038 120.400 0.184 0.000 2.026 305 K HA -0.073 4.243 4.320 -0.007 0.000 0.208 305 K C 2.264 179.078 176.600 0.355 0.000 1.048 305 K CA 1.233 57.662 56.287 0.237 0.000 0.929 305 K CB -0.383 32.226 32.500 0.182 0.000 0.713 305 K HN 0.290 nan 8.250 nan 0.000 0.439 306 A N 1.492 124.545 122.820 0.388 0.000 1.940 306 A HA -0.226 4.090 4.320 -0.007 0.000 0.219 306 A C 1.918 179.640 177.584 0.230 0.000 1.176 306 A CA 2.058 54.228 52.037 0.222 0.000 0.631 306 A CB -0.754 18.387 19.000 0.235 0.000 0.814 306 A HN 0.525 nan 8.150 nan 0.000 0.446 307 D N -0.377 120.175 120.400 0.254 0.000 2.087 307 D HA -0.202 4.435 4.640 -0.007 0.000 0.192 307 D C 2.158 178.528 176.300 0.116 0.000 0.993 307 D CA 1.680 55.778 54.000 0.162 0.000 0.828 307 D CB -0.182 40.687 40.800 0.115 0.000 0.968 307 D HN 0.277 nan 8.370 nan 0.000 0.448 308 R N 1.050 121.624 120.500 0.123 0.000 2.070 308 R HA -0.065 4.271 4.340 -0.007 0.000 0.233 308 R C 2.201 178.563 176.300 0.103 0.000 1.137 308 R CA 1.955 58.116 56.100 0.102 0.000 0.945 308 R CB -0.669 29.694 30.300 0.104 0.000 0.845 308 R HN 0.287 nan 8.270 nan 0.000 0.430 309 E N -0.579 119.708 120.200 0.145 0.000 2.170 309 E HA -0.009 4.338 4.350 -0.007 0.000 0.191 309 E C 1.496 178.117 176.600 0.035 0.000 0.981 309 E CA 1.064 57.545 56.400 0.135 0.000 0.830 309 E CB 0.155 30.035 29.700 0.300 0.000 0.775 309 E HN 0.318 nan 8.360 nan 0.000 0.470 310 L N 0.094 121.303 121.223 -0.022 0.000 2.766 310 L HA 0.214 4.550 4.340 -0.007 0.000 0.242 310 L C 0.294 177.192 176.870 0.047 0.000 1.136 310 L CA -0.338 54.463 54.840 -0.065 0.000 0.933 310 L CB 0.158 42.078 42.059 -0.232 0.000 1.241 310 L HN 0.034 nan 8.230 nan 0.000 0.522 311 N N 0.292 119.036 118.700 0.074 0.000 2.735 311 N HA -0.258 4.478 4.740 -0.007 0.000 0.248 311 N C -0.790 174.787 175.510 0.111 0.000 1.083 311 N CA 0.460 53.552 53.050 0.071 0.000 0.703 311 N CB -1.022 37.490 38.487 0.041 0.000 1.005 311 N HN 0.543 nan 8.380 nan 0.000 0.550 312 W N 1.244 122.513 121.300 -0.051 0.000 2.666 312 W HA 0.668 5.324 4.660 -0.006 0.000 0.334 312 W C -0.184 176.324 176.519 -0.019 0.000 1.051 312 W CA -0.648 56.669 57.345 -0.046 0.000 1.224 312 W CB 0.878 30.289 29.460 -0.083 0.000 1.405 312 W HN 0.256 nan 8.180 nan 0.000 0.513 313 R N 3.992 123.810 120.500 -1.136 0.000 2.716 313 R HA 0.639 4.975 4.340 -0.007 0.000 0.271 313 R C -1.066 174.399 176.300 -1.390 0.000 1.028 313 R CA -0.910 54.510 56.100 -1.133 0.000 0.883 313 R CB 0.704 30.747 30.300 -0.428 0.000 1.250 313 R HN 0.542 nan 8.270 nan 0.000 0.465 314 V N -1.079 118.290 119.914 -0.908 0.000 3.133 314 V HA 0.481 4.597 4.120 -0.007 0.000 0.305 314 V C 0.791 176.679 176.094 -0.344 0.000 1.084 314 V CA 0.557 62.532 62.300 -0.541 0.000 1.089 314 V CB 1.270 32.966 31.823 -0.211 0.000 1.073 314 V HN 1.105 nan 8.190 nan 0.000 0.477 315 T N -1.026 113.381 114.554 -0.245 0.000 3.041 315 T HA 0.401 4.747 4.350 -0.007 0.000 0.276 315 T C 0.548 175.158 174.700 -0.149 0.000 0.948 315 T CA -0.419 61.569 62.100 -0.187 0.000 0.885 315 T CB 0.080 68.837 68.868 -0.186 0.000 1.175 315 T HN 0.646 nan 8.240 nan 0.000 0.529 316 R N 2.510 122.925 120.500 -0.141 0.000 2.573 316 R HA 0.688 5.025 4.340 -0.007 0.000 0.272 316 R C 0.409 176.691 176.300 -0.030 0.000 1.009 316 R CA -0.176 55.843 56.100 -0.134 0.000 1.059 316 R CB 1.291 31.402 30.300 -0.315 0.000 1.112 316 R HN 0.436 nan 8.270 nan 0.000 0.517 317 T N -1.121 113.432 114.554 -0.003 0.000 2.936 317 T HA 0.214 4.560 4.350 -0.007 0.000 0.282 317 T C 0.964 175.700 174.700 0.059 0.000 1.003 317 T CA -0.857 61.253 62.100 0.017 0.000 1.005 317 T CB 0.883 69.745 68.868 -0.011 0.000 1.097 317 T HN 0.390 nan 8.240 nan 0.000 0.532 318 L N 0.691 121.935 121.223 0.035 0.000 2.042 318 L HA -0.033 4.303 4.340 -0.007 0.000 0.210 318 L C 1.995 178.872 176.870 0.012 0.000 1.076 318 L CA 2.064 56.922 54.840 0.029 0.000 0.749 318 L CB -1.033 41.023 42.059 -0.005 0.000 0.893 318 L HN 0.735 nan 8.230 nan 0.000 0.432 319 D N -0.265 120.131 120.400 -0.007 0.000 2.123 319 D HA -0.208 4.428 4.640 -0.007 0.000 0.196 319 D C 2.091 178.386 176.300 -0.009 0.000 0.992 319 D CA 1.585 55.568 54.000 -0.029 0.000 0.833 319 D CB -0.030 40.746 40.800 -0.040 0.000 0.954 319 D HN 0.554 nan 8.370 nan 0.000 0.455 320 E N -0.021 120.198 120.200 0.032 0.000 2.110 320 E HA -0.137 4.209 4.350 -0.007 0.000 0.193 320 E C 2.253 178.952 176.600 0.165 0.000 0.988 320 E CA 0.710 57.158 56.400 0.081 0.000 0.804 320 E CB -0.079 29.660 29.700 0.065 0.000 0.745 320 E HN 0.284 nan 8.360 nan 0.000 0.458 321 M N 0.413 120.122 119.600 0.182 0.000 2.106 321 M HA -0.227 4.249 4.480 -0.007 0.000 0.259 321 M C 2.458 178.789 176.300 0.051 0.000 1.068 321 M CA 1.683 57.041 55.300 0.096 0.000 1.100 321 M CB -0.296 32.340 32.600 0.061 0.000 1.351 321 M HN 0.151 nan 8.290 nan 0.000 0.404 322 A N 0.041 122.861 122.820 -0.001 0.000 1.855 322 A HA -0.209 4.107 4.320 -0.007 0.000 0.215 322 A C 2.002 179.471 177.584 -0.191 0.000 1.191 322 A CA 1.660 53.596 52.037 -0.168 0.000 0.613 322 A CB -0.802 18.019 19.000 -0.299 0.000 0.829 322 A HN 0.536 nan 8.150 nan 0.000 0.442 323 Q N -0.288 119.462 119.800 -0.082 0.000 2.077 323 Q HA -0.223 4.113 4.340 -0.007 0.000 0.206 323 Q C 1.647 177.747 176.000 0.166 0.000 0.989 323 Q CA 1.769 57.584 55.803 0.019 0.000 0.853 323 Q CB -0.301 28.445 28.738 0.013 0.000 0.907 323 Q HN 0.601 nan 8.270 nan 0.000 0.418 324 D N -0.430 120.078 120.400 0.181 0.000 2.144 324 D HA -0.110 4.526 4.640 -0.007 0.000 0.199 324 D C 1.852 178.347 176.300 0.326 0.000 0.984 324 D CA 1.408 55.579 54.000 0.285 0.000 0.834 324 D CB -0.322 40.657 40.800 0.297 0.000 0.955 324 D HN 0.204 nan 8.370 nan 0.000 0.465 325 T N -0.020 114.696 114.554 0.270 0.000 2.701 325 T HA -0.162 4.184 4.350 -0.007 0.000 0.263 325 T C 1.657 176.636 174.700 0.464 0.000 1.040 325 T CA 0.823 63.148 62.100 0.377 0.000 1.147 325 T CB -0.476 68.648 68.868 0.426 0.000 0.865 325 T HN 0.388 nan 8.240 nan 0.000 0.426 326 W N 1.790 123.166 121.300 0.128 0.000 2.350 326 W HA -0.220 4.436 4.660 -0.007 0.000 0.289 326 W C 2.190 178.822 176.519 0.187 0.000 1.215 326 W CA 1.464 58.883 57.345 0.124 0.000 1.236 326 W CB -0.386 29.004 29.460 -0.117 0.000 1.130 326 W HN 0.523 nan 8.180 nan 0.000 0.541 327 H N -0.666 118.476 119.070 0.120 0.000 2.353 327 H HA -0.267 4.285 4.556 -0.007 0.000 0.300 327 H C 2.323 177.688 175.328 0.062 0.000 1.090 327 H CA 1.959 58.021 56.048 0.023 0.000 1.327 327 H CB -1.222 28.618 29.762 0.129 0.000 1.383 327 H HN 0.366 nan 8.280 nan 0.000 0.508 328 W N 1.886 123.135 121.300 -0.085 0.000 2.388 328 W HA -0.147 4.509 4.660 -0.006 0.000 0.294 328 W C 1.783 178.229 176.519 -0.122 0.000 1.212 328 W CA 0.774 58.052 57.345 -0.112 0.000 1.271 328 W CB -0.105 29.351 29.460 -0.007 0.000 1.126 328 W HN 0.342 nan 8.180 nan 0.000 0.535 329 Q N 0.716 120.358 119.800 -0.265 0.000 2.050 329 Q HA -0.178 4.158 4.340 -0.007 0.000 0.202 329 Q C 2.490 178.146 176.000 -0.573 0.000 0.980 329 Q CA 2.560 58.065 55.803 -0.496 0.000 0.840 329 Q CB -0.404 28.176 28.738 -0.264 0.000 0.898 329 Q HN 0.155 nan 8.270 nan 0.000 0.424 330 S N 0.563 115.879 115.700 -0.640 0.000 2.370 330 S HA -0.148 4.318 4.470 -0.007 0.000 0.226 330 S C 1.787 176.117 174.600 -0.449 0.000 1.033 330 S CA 1.229 59.056 58.200 -0.621 0.000 1.011 330 S CB -0.166 62.597 63.200 -0.729 0.000 0.852 330 S HN 0.320 nan 8.310 nan 0.000 0.457 331 R N 0.129 120.375 120.500 -0.424 0.000 2.153 331 R HA 0.099 4.435 4.340 -0.007 0.000 0.218 331 R C 0.271 176.040 176.300 -0.886 0.000 1.072 331 R CA 0.823 56.609 56.100 -0.523 0.000 0.990 331 R CB 0.022 30.065 30.300 -0.429 0.000 0.889 331 R HN 0.495 nan 8.270 nan 0.000 0.452 332 H N -0.326 118.403 119.070 -0.569 0.000 2.511 332 H HA 0.170 4.722 4.556 -0.006 0.000 0.228 332 H C -2.044 172.817 175.328 -0.779 0.000 1.424 332 H CA -1.677 53.953 56.048 -0.696 0.000 1.321 332 H CB 1.223 30.413 29.762 -0.954 0.000 1.720 332 H HN 0.025 nan 8.280 nan 0.000 0.512 333 P HA -0.167 nan 4.420 nan 0.000 0.220 333 P C 1.133 178.248 177.300 -0.307 0.000 1.144 333 P CA 1.236 64.111 63.100 -0.375 0.000 0.800 333 P CB 0.495 32.030 31.700 -0.275 0.000 0.772 334 Q N -1.337 118.292 119.800 -0.286 0.000 2.219 334 Q HA 0.371 4.708 4.340 -0.007 0.000 0.209 334 Q C 1.057 176.934 176.000 -0.205 0.000 0.854 334 Q CA 0.392 56.077 55.803 -0.196 0.000 0.960 334 Q CB 0.199 28.863 28.738 -0.123 0.000 1.116 334 Q HN 0.210 nan 8.270 nan 0.000 0.500 335 G N -0.019 108.545 108.800 -0.393 0.000 2.569 335 G HA2 -0.339 3.617 3.960 -0.007 0.000 0.259 335 G HA3 -0.339 3.617 3.960 -0.007 0.000 0.259 335 G C -0.776 173.962 174.900 -0.270 0.000 1.263 335 G CA -0.341 44.510 45.100 -0.416 0.000 0.928 335 G HN 0.198 nan 8.290 nan 0.000 0.572 336 Y N 2.686 123.049 120.300 0.104 0.000 2.319 336 Y HA 0.469 5.015 4.550 -0.007 0.000 0.328 336 Y C -1.067 174.852 175.900 0.032 0.000 1.133 336 Y CA -0.945 57.207 58.100 0.087 0.000 1.265 336 Y CB 0.732 39.245 38.460 0.088 0.000 1.218 336 Y HN 0.438 nan 8.280 nan 0.000 0.508 337 P HA 0.059 nan 4.420 nan 0.000 0.274 337 P C -0.596 176.755 177.300 0.084 0.000 1.231 337 P CA -0.252 62.906 63.100 0.096 0.000 0.790 337 P CB 1.151 32.895 31.700 0.073 0.000 0.951 338 D N 0.000 120.430 120.400 0.051 0.000 6.856 338 D HA 0.000 4.636 4.640 -0.007 0.000 0.175 338 D CA 0.000 54.022 54.000 0.036 0.000 0.868 338 D CB 0.000 40.818 40.800 0.029 0.000 0.688 338 D HN 0.000 nan 8.370 nan 0.000 0.683