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 1s9t_1_A DATA FIRST_RESID 3 DATA SEQUENCE NRSLIVTTIL EEPYVLFKKS DKPLYGNDRF EGYCIDLLRE LSTILGFTYE DATA SEQUENCE IRLVEDGKYG AQDDVNGQWN GMVRELIDHK ADLAVAPLAI TYVREKVIDF DATA SEQUENCE SKPFMTLGIS ILYRKGTPID SADDLAKQTK IEYGAVEDGA TMTFFKKSKI DATA SEQUENCE STYDKMWAFM SSRRQSVLVK SNEEGIQRVL TSDYAFLMES TTIEFVTQRN DATA SEQUENCE CNLTQIGGLI DSKGYGVGTP MGSPYRDKIT IAILQLQEEG KLHMMKEKWW DATA SEQUENCE R 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.554 175.510 0.074 0.000 1.280 3 N CA 0.000 53.094 53.050 0.074 0.000 0.885 3 N CB 0.000 38.542 38.487 0.092 0.000 1.341 4 R N -0.392 120.142 120.500 0.057 0.000 2.811 4 R HA 0.340 4.678 4.340 -0.003 0.000 0.265 4 R C 0.094 176.428 176.300 0.057 0.000 1.026 4 R CA -0.002 56.126 56.100 0.046 0.000 1.142 4 R CB 0.234 30.553 30.300 0.031 0.000 1.027 4 R HN -0.015 nan 8.270 nan 0.000 0.465 5 S N 1.552 117.282 115.700 0.050 0.000 2.568 5 S HA 0.123 4.591 4.470 -0.003 0.000 0.282 5 S C 0.428 175.045 174.600 0.028 0.000 1.338 5 S CA -0.546 57.695 58.200 0.068 0.000 1.045 5 S CB 0.321 63.550 63.200 0.048 0.000 0.873 5 S HN 0.335 nan 8.310 nan 0.000 0.516 6 L N 2.681 123.910 121.223 0.010 0.000 2.399 6 L HA 0.410 4.748 4.340 -0.003 0.000 0.266 6 L C -0.159 176.674 176.870 -0.062 0.000 1.114 6 L CA -0.731 54.025 54.840 -0.141 0.000 0.804 6 L CB 0.364 42.146 42.059 -0.462 0.000 1.146 6 L HN 0.427 nan 8.230 nan 0.000 0.451 7 I N 2.980 123.486 120.570 -0.106 0.000 2.315 7 I HA 0.242 4.411 4.170 -0.003 0.000 0.291 7 I C -0.064 175.980 176.117 -0.121 0.000 1.006 7 I CA -0.343 60.915 61.300 -0.069 0.000 1.265 7 I CB 1.443 39.407 38.000 -0.060 0.000 1.387 7 I HN 0.166 nan 8.210 nan 0.000 0.475 8 V N 5.647 125.503 119.914 -0.097 0.000 2.357 8 V HA 0.290 4.408 4.120 -0.003 0.000 0.284 8 V C 0.478 176.479 176.094 -0.155 0.000 1.018 8 V CA -0.537 61.670 62.300 -0.157 0.000 0.841 8 V CB 1.697 33.409 31.823 -0.185 0.000 0.991 8 V HN 0.812 nan 8.190 nan 0.000 0.437 9 T N 3.749 118.209 114.554 -0.157 0.000 2.882 9 T HA 0.613 4.961 4.350 -0.003 0.000 0.287 9 T C -0.146 174.446 174.700 -0.180 0.000 0.992 9 T CA 0.193 62.202 62.100 -0.152 0.000 1.076 9 T CB 1.325 70.120 68.868 -0.121 0.000 0.961 9 T HN 0.935 nan 8.240 nan 0.000 0.490 10 T N 3.133 117.564 114.554 -0.204 0.000 2.671 10 T HA 0.680 5.028 4.350 -0.003 0.000 0.300 10 T C -1.823 172.731 174.700 -0.243 0.000 1.238 10 T CA -0.658 61.306 62.100 -0.227 0.000 1.020 10 T CB 1.080 69.786 68.868 -0.269 0.000 1.503 10 T HN 0.676 nan 8.240 nan 0.000 0.497 11 I N 1.279 121.689 120.570 -0.267 0.000 2.802 11 I HA 0.539 4.707 4.170 -0.003 0.000 0.298 11 I C -1.252 174.727 176.117 -0.230 0.000 1.176 11 I CA -1.284 59.842 61.300 -0.290 0.000 1.025 11 I CB 1.790 39.488 38.000 -0.503 0.000 1.243 11 I HN 0.614 nan 8.210 nan 0.000 0.424 12 L N 5.716 126.821 121.223 -0.197 0.000 2.418 12 L HA 0.341 4.680 4.340 -0.003 0.000 0.274 12 L C -0.614 176.213 176.870 -0.072 0.000 1.135 12 L CA 0.455 55.192 54.840 -0.172 0.000 0.870 12 L CB 0.242 42.182 42.059 -0.198 0.000 1.154 12 L HN 0.488 nan 8.230 nan 0.000 0.462 13 E N 2.713 122.895 120.200 -0.031 0.000 2.539 13 E HA 0.162 4.510 4.350 -0.003 0.000 0.332 13 E C -1.253 175.375 176.600 0.047 0.000 0.910 13 E CA -0.373 56.076 56.400 0.082 0.000 0.785 13 E CB 0.965 30.771 29.700 0.177 0.000 1.406 13 E HN 0.478 nan 8.360 nan 0.000 0.391 14 E N 4.896 125.047 120.200 -0.081 0.000 2.392 14 E HA 0.135 4.483 4.350 -0.003 0.000 0.264 14 E C -1.753 174.350 176.600 -0.828 0.000 1.024 14 E CA -1.468 54.704 56.400 -0.380 0.000 0.903 14 E CB 0.883 30.426 29.700 -0.260 0.000 0.963 14 E HN 0.310 nan 8.360 nan 0.000 0.432 15 P HA 0.040 nan 4.420 nan 0.000 0.266 15 P C -0.200 176.578 177.300 -0.869 0.000 1.561 15 P CA 0.208 62.619 63.100 -1.148 0.000 1.089 15 P CB 0.094 30.935 31.700 -1.432 0.000 1.534 16 Y N -0.179 119.852 120.300 -0.449 0.000 2.206 16 Y HA 0.050 4.598 4.550 -0.003 0.000 0.292 16 Y C 1.382 177.080 175.900 -0.337 0.000 1.123 16 Y CA 0.766 58.706 58.100 -0.267 0.000 1.142 16 Y CB -0.152 38.244 38.460 -0.107 0.000 1.006 16 Y HN -0.259 nan 8.280 nan 0.000 0.518 17 V N 1.805 121.648 119.914 -0.120 0.000 2.668 17 V HA 0.476 4.595 4.120 -0.003 0.000 0.304 17 V C -0.885 175.109 176.094 -0.166 0.000 1.071 17 V CA -0.996 61.206 62.300 -0.164 0.000 0.894 17 V CB 2.025 33.760 31.823 -0.146 0.000 1.008 17 V HN 0.166 nan 8.190 nan 0.000 0.425 18 L N 0.594 121.733 121.223 -0.139 0.000 2.622 18 L HA 0.744 5.082 4.340 -0.003 0.000 0.258 18 L C -1.193 175.635 176.870 -0.069 0.000 0.996 18 L CA -0.917 53.840 54.840 -0.140 0.000 0.858 18 L CB 1.981 44.004 42.059 -0.061 0.000 1.449 18 L HN 0.389 nan 8.230 nan 0.000 0.411 19 F N 1.263 121.226 119.950 0.022 0.000 2.504 19 F HA 0.294 4.819 4.527 -0.003 0.000 0.369 19 F C 0.928 176.684 175.800 -0.074 0.000 1.082 19 F CA -0.114 57.816 58.000 -0.117 0.000 1.216 19 F CB 0.867 39.786 39.000 -0.135 0.000 1.108 19 F HN 0.488 nan 8.300 nan 0.000 0.554 20 K N 4.570 125.021 120.400 0.085 0.000 2.350 20 K HA 0.161 4.479 4.320 -0.003 0.000 0.279 20 K C -0.488 176.135 176.600 0.038 0.000 1.027 20 K CA -0.449 55.883 56.287 0.074 0.000 0.969 20 K CB 0.578 33.114 32.500 0.059 0.000 0.954 20 K HN 0.572 nan 8.250 nan 0.000 0.474 21 K N 1.784 122.213 120.400 0.048 0.000 2.143 21 K HA 0.241 4.559 4.320 -0.003 0.000 0.272 21 K C -0.717 175.881 176.600 -0.003 0.000 1.001 21 K CA -0.422 55.873 56.287 0.015 0.000 0.915 21 K CB 1.691 34.209 32.500 0.030 0.000 1.047 21 K HN 0.529 nan 8.250 nan 0.000 0.458 22 S N 0.427 116.110 115.700 -0.029 0.000 2.578 22 S HA 0.053 4.522 4.470 -0.003 0.000 0.272 22 S C -0.295 174.279 174.600 -0.043 0.000 1.145 22 S CA -0.721 57.461 58.200 -0.031 0.000 0.835 22 S CB 0.893 64.069 63.200 -0.040 0.000 1.104 22 S HN 0.806 nan 8.310 nan 0.000 0.458 23 D N 1.710 122.091 120.400 -0.032 0.000 2.149 23 D HA 0.018 4.656 4.640 -0.003 0.000 0.206 23 D C -0.066 176.210 176.300 -0.040 0.000 0.967 23 D CA 0.655 54.636 54.000 -0.032 0.000 0.848 23 D CB -0.110 40.679 40.800 -0.018 0.000 0.998 23 D HN 0.225 nan 8.370 nan 0.000 0.474 24 K N 1.860 122.239 120.400 -0.035 0.000 2.270 24 K HA 0.335 4.653 4.320 -0.003 0.000 0.276 24 K C -2.288 174.258 176.600 -0.089 0.000 1.023 24 K CA -2.043 54.222 56.287 -0.035 0.000 0.955 24 K CB 0.558 33.054 32.500 -0.006 0.000 0.975 24 K HN 0.050 nan 8.250 nan 0.000 0.471 25 P HA 0.068 nan 4.420 nan 0.000 0.265 25 P C -0.464 176.541 177.300 -0.492 0.000 1.193 25 P CA 0.218 63.130 63.100 -0.312 0.000 0.765 25 P CB 0.436 31.966 31.700 -0.284 0.000 0.823 26 L N 3.762 124.647 121.223 -0.562 0.000 2.331 26 L HA 0.517 4.855 4.340 -0.003 0.000 0.275 26 L C -0.341 176.120 176.870 -0.681 0.000 1.022 26 L CA -0.708 53.865 54.840 -0.445 0.000 0.812 26 L CB 0.847 42.769 42.059 -0.228 0.000 1.257 26 L HN 0.391 nan 8.230 nan 0.000 0.435 27 Y N -0.196 120.097 120.300 -0.012 0.000 2.576 27 Y HA 0.630 5.179 4.550 -0.003 0.000 0.346 27 Y C 0.883 176.795 175.900 0.020 0.000 1.018 27 Y CA -0.103 57.996 58.100 -0.002 0.000 1.050 27 Y CB 1.796 40.254 38.460 -0.004 0.000 1.280 27 Y HN 0.786 nan 8.280 nan 0.000 0.474 28 G N 1.517 110.439 108.800 0.203 0.000 2.614 28 G HA2 -0.428 3.531 3.960 -0.003 0.000 0.303 28 G HA3 -0.428 3.531 3.960 -0.003 0.000 0.303 28 G C 0.746 175.753 174.900 0.179 0.000 1.270 28 G CA 0.914 46.104 45.100 0.148 0.000 0.988 28 G HN 0.898 nan 8.290 nan 0.000 0.551 29 N N 0.362 119.135 118.700 0.122 0.000 2.272 29 N HA -0.094 4.645 4.740 -0.003 0.000 0.185 29 N C 1.601 177.250 175.510 0.232 0.000 1.014 29 N CA 1.132 54.293 53.050 0.185 0.000 0.870 29 N CB -0.128 38.379 38.487 0.032 0.000 0.975 29 N HN 0.556 nan 8.380 nan 0.000 0.433 30 D N 0.713 121.199 120.400 0.144 0.000 2.378 30 D HA -0.019 4.620 4.640 -0.003 0.000 0.222 30 D C 1.517 177.852 176.300 0.058 0.000 0.980 30 D CA 0.532 54.597 54.000 0.107 0.000 0.907 30 D CB 0.186 41.032 40.800 0.077 0.000 0.899 30 D HN 0.166 nan 8.370 nan 0.000 0.527 31 R N -1.107 119.404 120.500 0.017 0.000 2.235 31 R HA 0.072 4.411 4.340 -0.003 0.000 0.213 31 R C -0.071 175.991 176.300 -0.395 0.000 1.059 31 R CA 0.421 56.380 56.100 -0.235 0.000 0.997 31 R CB 0.158 30.228 30.300 -0.383 0.000 0.884 31 R HN 0.152 nan 8.270 nan 0.000 0.462 32 F N 0.085 120.092 119.950 0.095 0.000 2.579 32 F HA 0.337 4.863 4.527 -0.003 0.000 0.324 32 F C 0.103 175.921 175.800 0.030 0.000 1.058 32 F CA -1.154 56.877 58.000 0.051 0.000 0.944 32 F CB 1.639 40.641 39.000 0.003 0.000 1.245 32 F HN -0.088 nan 8.300 nan 0.000 0.477 33 E N -0.120 120.178 120.200 0.164 0.000 2.437 33 E HA 0.814 5.162 4.350 -0.003 0.000 0.280 33 E C -0.822 175.602 176.600 -0.292 0.000 1.044 33 E CA -1.377 55.055 56.400 0.054 0.000 0.826 33 E CB 2.319 32.153 29.700 0.224 0.000 1.358 33 E HN 1.008 nan 8.360 nan 0.000 0.459 34 G N -0.447 107.836 108.800 -0.863 0.000 2.347 34 G HA2 -0.137 3.821 3.960 -0.003 0.000 0.477 34 G HA3 -0.137 3.821 3.960 -0.003 0.000 0.477 34 G C -0.529 173.439 174.900 -1.554 0.000 1.349 34 G CA -0.319 43.729 45.100 -1.753 0.000 1.000 34 G HN 0.696 nan 8.290 nan 0.000 0.605 35 Y N -0.074 119.232 120.300 -1.656 0.000 2.081 35 Y HA -0.205 4.344 4.550 -0.003 0.000 0.280 35 Y C 3.038 178.751 175.900 -0.312 0.000 1.163 35 Y CA 3.257 60.937 58.100 -0.700 0.000 1.135 35 Y CB -0.383 38.023 38.460 -0.091 0.000 0.970 35 Y HN 0.588 nan 8.280 nan 0.000 0.498 36 C N 0.097 119.374 119.300 -0.039 0.000 2.432 36 C HA -0.116 4.342 4.460 -0.003 0.000 0.280 36 C C 2.611 177.453 174.990 -0.247 0.000 1.353 36 C CA 0.431 59.371 59.018 -0.129 0.000 1.766 36 C CB -1.352 26.372 27.740 -0.025 0.000 1.924 36 C HN 0.608 nan 8.230 nan 0.000 0.509 37 I N 1.043 121.464 120.570 -0.248 0.000 2.353 37 I HA -0.078 4.090 4.170 -0.003 0.000 0.248 37 I C 2.079 178.118 176.117 -0.130 0.000 1.119 37 I CA 1.583 62.785 61.300 -0.164 0.000 1.417 37 I CB -1.371 36.573 38.000 -0.094 0.000 1.078 37 I HN 0.293 nan 8.210 nan 0.000 0.421 38 D N 0.726 121.031 120.400 -0.157 0.000 2.117 38 D HA -0.146 4.493 4.640 -0.003 0.000 0.198 38 D C 2.178 178.368 176.300 -0.183 0.000 0.982 38 D CA 0.827 54.777 54.000 -0.083 0.000 0.828 38 D CB -0.214 40.596 40.800 0.016 0.000 0.967 38 D HN 0.156 nan 8.370 nan 0.000 0.464 39 L N 0.699 121.721 121.223 -0.335 0.000 2.017 39 L HA -0.125 4.213 4.340 -0.003 0.000 0.208 39 L C 2.108 178.825 176.870 -0.255 0.000 1.073 39 L CA 1.356 55.984 54.840 -0.354 0.000 0.745 39 L CB -0.812 40.923 42.059 -0.539 0.000 0.894 39 L HN 0.024 nan 8.230 nan 0.000 0.432 40 L N -0.057 121.005 121.223 -0.269 0.000 2.042 40 L HA -0.234 4.105 4.340 -0.003 0.000 0.210 40 L C 2.735 179.430 176.870 -0.291 0.000 1.076 40 L CA 2.139 56.794 54.840 -0.309 0.000 0.749 40 L CB -0.846 40.973 42.059 -0.400 0.000 0.893 40 L HN 0.406 nan 8.230 nan 0.000 0.432 41 R N -0.740 119.673 120.500 -0.145 0.000 2.083 41 R HA -0.161 4.177 4.340 -0.003 0.000 0.237 41 R C 2.135 178.381 176.300 -0.090 0.000 1.137 41 R CA 1.617 57.703 56.100 -0.023 0.000 0.951 41 R CB -0.179 30.147 30.300 0.043 0.000 0.851 41 R HN 0.446 nan 8.270 nan 0.000 0.434 42 E N 0.672 120.810 120.200 -0.103 0.000 2.110 42 E HA -0.194 4.155 4.350 -0.003 0.000 0.193 42 E C 2.117 178.644 176.600 -0.121 0.000 0.988 42 E CA 1.040 57.384 56.400 -0.093 0.000 0.804 42 E CB -0.138 29.513 29.700 -0.081 0.000 0.745 42 E HN 0.442 nan 8.360 nan 0.000 0.458 43 L N 1.230 122.368 121.223 -0.142 0.000 2.056 43 L HA -0.171 4.167 4.340 -0.003 0.000 0.207 43 L C 2.738 179.387 176.870 -0.369 0.000 1.078 43 L CA 1.454 56.233 54.840 -0.103 0.000 0.749 43 L CB -0.634 41.443 42.059 0.030 0.000 0.901 43 L HN 0.147 nan 8.230 nan 0.000 0.433 44 S N -0.809 114.460 115.700 -0.718 0.000 2.368 44 S HA -0.196 4.273 4.470 -0.003 0.000 0.225 44 S C 2.043 176.276 174.600 -0.613 0.000 1.030 44 S CA 1.590 58.995 58.200 -1.324 0.000 0.999 44 S CB -0.925 61.898 63.200 -0.628 0.000 0.844 44 S HN 0.584 nan 8.310 nan 0.000 0.459 45 T N 0.450 114.828 114.554 -0.294 0.000 2.851 45 T HA 0.203 4.551 4.350 -0.003 0.000 0.262 45 T C 1.904 176.539 174.700 -0.108 0.000 1.043 45 T CA 0.810 62.818 62.100 -0.154 0.000 1.140 45 T CB -0.772 68.045 68.868 -0.085 0.000 0.872 45 T HN 0.409 nan 8.240 nan 0.000 0.446 46 I N 0.923 121.435 120.570 -0.097 0.000 2.179 46 I HA -0.035 4.134 4.170 -0.003 0.000 0.242 46 I C 2.262 178.377 176.117 -0.003 0.000 1.088 46 I CA 1.381 62.660 61.300 -0.035 0.000 1.357 46 I CB -0.240 37.752 38.000 -0.013 0.000 1.051 46 I HN 0.215 nan 8.210 nan 0.000 0.409 47 L N 0.117 121.340 121.223 0.001 0.000 2.567 47 L HA 0.258 4.596 4.340 -0.003 0.000 0.225 47 L C 0.956 177.916 176.870 0.149 0.000 1.119 47 L CA 0.204 55.121 54.840 0.129 0.000 0.871 47 L CB -0.196 42.058 42.059 0.325 0.000 1.036 47 L HN 0.437 nan 8.230 nan 0.000 0.459 48 G N 1.694 110.494 108.800 -0.001 0.000 2.473 48 G HA2 -0.279 3.680 3.960 -0.003 0.000 0.289 48 G HA3 -0.279 3.680 3.960 -0.003 0.000 0.289 48 G C -0.409 174.588 174.900 0.162 0.000 1.084 48 G CA 0.196 45.316 45.100 0.034 0.000 1.215 48 G HN 0.328 nan 8.290 nan 0.000 0.527 49 F N -1.072 118.933 119.950 0.093 0.000 2.654 49 F HA 0.886 5.411 4.527 -0.003 0.000 0.308 49 F C -0.034 175.844 175.800 0.130 0.000 1.108 49 F CA -1.016 57.042 58.000 0.098 0.000 0.957 49 F CB 0.863 39.910 39.000 0.079 0.000 1.309 49 F HN 0.527 nan 8.300 nan 0.000 0.446 50 T N -0.268 114.508 114.554 0.370 0.000 2.936 50 T HA 0.846 5.194 4.350 -0.003 0.000 0.282 50 T C -1.176 173.747 174.700 0.372 0.000 1.003 50 T CA -0.485 61.728 62.100 0.188 0.000 1.005 50 T CB 1.940 70.829 68.868 0.034 0.000 1.097 50 T HN 1.254 nan 8.240 nan 0.000 0.532 51 Y N -2.398 117.988 120.300 0.144 0.000 2.689 51 Y HA 0.756 5.304 4.550 -0.003 0.000 0.333 51 Y C -1.344 174.583 175.900 0.045 0.000 1.208 51 Y CA -1.348 56.810 58.100 0.098 0.000 1.055 51 Y CB 1.059 39.614 38.460 0.158 0.000 1.304 51 Y HN 0.713 nan 8.280 nan 0.000 0.455 52 E N 1.798 122.105 120.200 0.178 0.000 2.199 52 E HA 0.539 4.888 4.350 -0.003 0.000 0.265 52 E C -1.325 175.345 176.600 0.117 0.000 0.882 52 E CA -0.801 55.660 56.400 0.101 0.000 0.759 52 E CB 2.557 32.289 29.700 0.053 0.000 1.148 52 E HN 0.569 nan 8.360 nan 0.000 0.412 53 I N 3.486 124.103 120.570 0.079 0.000 2.342 53 I HA 0.303 4.471 4.170 -0.003 0.000 0.291 53 I C 0.161 176.193 176.117 -0.142 0.000 1.010 53 I CA -0.204 61.026 61.300 -0.116 0.000 1.308 53 I CB 0.645 38.402 38.000 -0.405 0.000 1.400 53 I HN 0.265 nan 8.210 nan 0.000 0.488 54 R N 6.328 126.738 120.500 -0.150 0.000 2.599 54 R HA 0.611 4.949 4.340 -0.003 0.000 0.295 54 R C -1.201 175.023 176.300 -0.127 0.000 0.963 54 R CA -0.987 55.065 56.100 -0.081 0.000 0.883 54 R CB 2.271 32.548 30.300 -0.037 0.000 1.171 54 R HN 0.507 nan 8.270 nan 0.000 0.450 55 L N 2.555 123.743 121.223 -0.058 0.000 2.305 55 L HA 0.232 4.570 4.340 -0.003 0.000 0.281 55 L C 0.584 177.422 176.870 -0.053 0.000 1.085 55 L CA -0.691 54.107 54.840 -0.070 0.000 0.813 55 L CB 1.502 43.576 42.059 0.025 0.000 1.157 55 L HN 0.357 nan 8.230 nan 0.000 0.436 56 V N 5.220 125.080 119.914 -0.090 0.000 2.555 56 V HA -0.099 4.019 4.120 -0.003 0.000 0.299 56 V C 1.532 177.607 176.094 -0.031 0.000 1.012 56 V CA 0.264 62.522 62.300 -0.069 0.000 1.180 56 V CB 0.254 32.016 31.823 -0.102 0.000 0.887 56 V HN 0.862 nan 8.190 nan 0.000 0.476 57 E N 4.577 124.772 120.200 -0.009 0.000 2.086 57 E HA -0.235 4.114 4.350 -0.003 0.000 0.200 57 E C 1.361 177.970 176.600 0.015 0.000 1.012 57 E CA 1.959 58.366 56.400 0.010 0.000 0.812 57 E CB -0.141 29.567 29.700 0.015 0.000 0.743 57 E HN 1.102 nan 8.360 nan 0.000 0.453 58 D N -0.662 119.746 120.400 0.014 0.000 2.349 58 D HA 0.039 4.678 4.640 -0.003 0.000 0.224 58 D C 1.205 177.517 176.300 0.021 0.000 1.029 58 D CA 0.740 54.755 54.000 0.025 0.000 0.879 58 D CB -0.160 40.662 40.800 0.036 0.000 0.906 58 D HN 0.225 nan 8.370 nan 0.000 0.528 59 G N 0.167 108.965 108.800 -0.003 0.000 2.203 59 G HA2 -0.346 3.613 3.960 -0.003 0.000 0.263 59 G HA3 -0.346 3.613 3.960 -0.003 0.000 0.263 59 G C 0.053 174.934 174.900 -0.031 0.000 1.012 59 G CA 0.629 45.716 45.100 -0.022 0.000 0.749 59 G HN 0.520 nan 8.290 nan 0.000 0.512 60 K N -1.694 118.695 120.400 -0.019 0.000 2.221 60 K HA 0.617 4.935 4.320 -0.003 0.000 0.243 60 K C 0.607 177.203 176.600 -0.007 0.000 0.968 60 K CA -1.093 55.218 56.287 0.040 0.000 0.846 60 K CB 1.190 33.754 32.500 0.107 0.000 1.141 60 K HN -0.000 nan 8.250 nan 0.000 0.434 61 Y N 0.556 120.902 120.300 0.076 0.000 2.176 61 Y HA 0.084 4.632 4.550 -0.003 0.000 0.291 61 Y C 1.117 177.093 175.900 0.126 0.000 1.122 61 Y CA 1.130 59.275 58.100 0.075 0.000 1.128 61 Y CB 0.485 38.989 38.460 0.075 0.000 1.005 61 Y HN 0.788 nan 8.280 nan 0.000 0.509 62 G N -0.726 108.286 108.800 0.354 0.000 2.404 62 G HA2 0.481 4.440 3.960 -0.003 0.000 0.230 62 G HA3 0.481 4.440 3.960 -0.003 0.000 0.230 62 G C -1.692 173.481 174.900 0.454 0.000 1.516 62 G CA -0.505 44.835 45.100 0.400 0.000 1.026 62 G HN 0.453 nan 8.290 nan 0.000 0.660 63 A N 1.905 124.887 122.820 0.271 0.000 2.587 63 A HA 0.905 5.223 4.320 -0.003 0.000 0.293 63 A C -0.426 176.815 177.584 -0.572 0.000 1.087 63 A CA -0.573 51.389 52.037 -0.127 0.000 0.692 63 A CB 1.969 20.941 19.000 -0.047 0.000 1.291 63 A HN 1.121 nan 8.150 nan 0.000 0.407 64 Q N 1.099 120.264 119.800 -1.060 0.000 2.274 64 Q HA 0.248 4.586 4.340 -0.003 0.000 0.256 64 Q C -0.721 175.012 176.000 -0.446 0.000 0.927 64 Q CA -0.525 54.648 55.803 -1.050 0.000 0.939 64 Q CB 0.885 28.859 28.738 -1.274 0.000 1.201 64 Q HN 0.770 nan 8.270 nan 0.000 0.426 65 D N 3.233 123.465 120.400 -0.280 0.000 2.424 65 D HA -0.080 4.558 4.640 -0.003 0.000 0.244 65 D C 0.021 176.256 176.300 -0.108 0.000 1.134 65 D CA 0.075 53.995 54.000 -0.132 0.000 0.881 65 D CB 1.043 41.801 40.800 -0.071 0.000 1.191 65 D HN 0.667 nan 8.370 nan 0.000 0.445 66 D N 3.043 123.409 120.400 -0.057 0.000 2.087 66 D HA -0.152 4.486 4.640 -0.003 0.000 0.192 66 D C 2.010 178.296 176.300 -0.023 0.000 0.993 66 D CA 1.112 55.094 54.000 -0.030 0.000 0.828 66 D CB -0.029 40.778 40.800 0.012 0.000 0.968 66 D HN 0.277 nan 8.370 nan 0.000 0.448 67 V N 2.498 122.405 119.914 -0.013 0.000 2.232 67 V HA -0.305 3.813 4.120 -0.003 0.000 0.241 67 V C 1.802 177.890 176.094 -0.011 0.000 1.036 67 V CA 2.489 64.785 62.300 -0.007 0.000 0.993 67 V CB -0.948 30.875 31.823 -0.001 0.000 0.639 67 V HN 0.264 nan 8.190 nan 0.000 0.459 68 N N 0.972 119.665 118.700 -0.012 0.000 2.521 68 N HA 0.151 4.890 4.740 -0.003 0.000 0.188 68 N C 1.208 176.709 175.510 -0.015 0.000 1.146 68 N CA 0.849 53.895 53.050 -0.007 0.000 0.893 68 N CB -0.286 38.202 38.487 0.001 0.000 0.975 68 N HN 0.712 nan 8.380 nan 0.000 0.451 69 G N -0.634 108.139 108.800 -0.044 0.000 2.296 69 G HA2 -0.329 3.629 3.960 -0.003 0.000 0.282 69 G HA3 -0.329 3.629 3.960 -0.003 0.000 0.282 69 G C -0.456 174.401 174.900 -0.071 0.000 1.014 69 G CA 0.237 45.291 45.100 -0.076 0.000 0.812 69 G HN 0.479 nan 8.290 nan 0.000 0.508 70 Q N -1.413 118.355 119.800 -0.052 0.000 2.235 70 Q HA 0.457 4.795 4.340 -0.003 0.000 0.250 70 Q C 0.029 176.018 176.000 -0.019 0.000 0.909 70 Q CA -0.510 55.306 55.803 0.023 0.000 0.910 70 Q CB 1.143 29.907 28.738 0.044 0.000 1.223 70 Q HN 0.403 nan 8.270 nan 0.000 0.432 71 W N 2.134 123.445 121.300 0.019 0.000 2.283 71 W HA 0.135 4.794 4.660 -0.003 0.000 0.341 71 W C 0.658 177.193 176.519 0.026 0.000 1.206 71 W CA 0.118 57.478 57.345 0.026 0.000 1.294 71 W CB 0.610 30.083 29.460 0.021 0.000 1.154 71 W HN 0.689 nan 8.180 nan 0.000 0.613 72 N N 0.153 119.034 118.700 0.302 0.000 3.283 72 N HA 0.772 5.510 4.740 -0.003 0.000 0.338 72 N C 0.312 175.942 175.510 0.201 0.000 1.517 72 N CA -0.139 53.024 53.050 0.189 0.000 0.733 72 N CB 0.073 38.630 38.487 0.118 0.000 1.797 72 N HN 0.739 nan 8.380 nan 0.000 0.637 73 G N -0.495 108.381 108.800 0.126 0.000 2.601 73 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.261 73 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.261 73 G C 0.628 175.560 174.900 0.054 0.000 1.289 73 G CA 0.526 45.681 45.100 0.091 0.000 0.920 73 G HN 0.680 nan 8.290 nan 0.000 0.571 74 M N -0.448 119.162 119.600 0.017 0.000 2.213 74 M HA -0.096 4.383 4.480 -0.003 0.000 0.263 74 M C 2.763 179.042 176.300 -0.035 0.000 1.062 74 M CA 1.904 57.186 55.300 -0.030 0.000 1.105 74 M CB -0.519 32.045 32.600 -0.060 0.000 1.385 74 M HN 0.379 nan 8.290 nan 0.000 0.417 75 V N 0.222 120.138 119.914 0.003 0.000 2.295 75 V HA -0.270 3.848 4.120 -0.003 0.000 0.246 75 V C 2.430 178.471 176.094 -0.089 0.000 1.049 75 V CA 2.035 64.274 62.300 -0.102 0.000 1.024 75 V CB -0.777 30.971 31.823 -0.125 0.000 0.648 75 V HN 0.421 nan 8.190 nan 0.000 0.447 76 R N 0.664 121.192 120.500 0.048 0.000 2.092 76 R HA -0.115 4.223 4.340 -0.003 0.000 0.231 76 R C 2.091 178.403 176.300 0.019 0.000 1.119 76 R CA 1.577 57.719 56.100 0.069 0.000 0.970 76 R CB -0.541 29.844 30.300 0.142 0.000 0.864 76 R HN 0.618 nan 8.270 nan 0.000 0.440 77 E N -0.017 120.185 120.200 0.002 0.000 2.153 77 E HA -0.162 4.186 4.350 -0.003 0.000 0.194 77 E C 1.880 178.466 176.600 -0.025 0.000 0.988 77 E CA 1.281 57.674 56.400 -0.011 0.000 0.811 77 E CB -0.082 29.601 29.700 -0.029 0.000 0.746 77 E HN 0.361 nan 8.360 nan 0.000 0.466 78 L N 0.496 121.682 121.223 -0.061 0.000 2.095 78 L HA -0.108 4.231 4.340 -0.003 0.000 0.204 78 L C 2.454 179.323 176.870 -0.002 0.000 1.080 78 L CA 0.642 55.433 54.840 -0.082 0.000 0.759 78 L CB -0.271 41.687 42.059 -0.168 0.000 0.914 78 L HN 0.119 nan 8.230 nan 0.000 0.439 79 I N 0.213 120.761 120.570 -0.035 0.000 2.163 79 I HA -0.306 3.862 4.170 -0.003 0.000 0.243 79 I C 1.491 177.630 176.117 0.037 0.000 1.085 79 I CA 1.362 62.653 61.300 -0.015 0.000 1.347 79 I CB -0.339 37.624 38.000 -0.062 0.000 1.044 79 I HN 0.280 nan 8.210 nan 0.000 0.408 80 D N -0.392 120.028 120.400 0.032 0.000 2.349 80 D HA -0.039 4.600 4.640 -0.003 0.000 0.224 80 D C 0.253 176.610 176.300 0.096 0.000 1.029 80 D CA 0.416 54.424 54.000 0.013 0.000 0.879 80 D CB -0.362 40.447 40.800 0.016 0.000 0.906 80 D HN 0.438 nan 8.370 nan 0.000 0.528 81 H N -0.784 118.257 119.070 -0.049 0.000 2.791 81 H HA -0.165 4.390 4.556 -0.003 0.000 0.302 81 H C 0.836 176.138 175.328 -0.044 0.000 1.198 81 H CA 0.392 56.410 56.048 -0.049 0.000 1.145 81 H CB -0.969 28.770 29.762 -0.037 0.000 1.385 81 H HN 0.212 nan 8.280 nan 0.000 0.409 82 K N -0.054 120.378 120.400 0.054 0.000 2.426 82 K HA 0.384 4.703 4.320 -0.003 0.000 0.193 82 K C 0.747 177.331 176.600 -0.026 0.000 1.028 82 K CA 0.727 57.023 56.287 0.014 0.000 1.047 82 K CB 0.834 33.339 32.500 0.008 0.000 0.821 82 K HN 0.320 nan 8.250 nan 0.000 0.513 83 A N 0.344 123.129 122.820 -0.058 0.000 2.572 83 A HA 0.280 4.598 4.320 -0.003 0.000 0.295 83 A C -0.688 176.798 177.584 -0.162 0.000 1.072 83 A CA -0.769 51.205 52.037 -0.105 0.000 0.691 83 A CB 1.263 20.196 19.000 -0.111 0.000 1.291 83 A HN -0.033 nan 8.150 nan 0.000 0.404 84 D N -0.079 120.198 120.400 -0.206 0.000 2.277 84 D HA 0.198 4.837 4.640 -0.003 0.000 0.209 84 D C 0.102 176.220 176.300 -0.303 0.000 0.970 84 D CA 1.231 55.067 54.000 -0.275 0.000 0.874 84 D CB 0.339 40.927 40.800 -0.353 0.000 0.982 84 D HN 0.436 nan 8.370 nan 0.000 0.504 85 L N -0.363 120.685 121.223 -0.290 0.000 2.415 85 L HA 0.603 4.941 4.340 -0.003 0.000 0.256 85 L C -1.169 175.576 176.870 -0.209 0.000 1.010 85 L CA -1.110 53.569 54.840 -0.268 0.000 0.826 85 L CB 2.482 44.339 42.059 -0.337 0.000 1.405 85 L HN -0.274 nan 8.230 nan 0.000 0.410 86 A N 1.633 124.349 122.820 -0.174 0.000 2.323 86 A HA 0.736 5.054 4.320 -0.003 0.000 0.305 86 A C -0.964 176.563 177.584 -0.094 0.000 1.275 86 A CA -0.432 51.521 52.037 -0.139 0.000 0.804 86 A CB 1.110 20.034 19.000 -0.127 0.000 1.152 86 A HN 0.343 nan 8.150 nan 0.000 0.487 87 V N 2.212 122.053 119.914 -0.122 0.000 2.304 87 V HA 0.758 4.877 4.120 -0.003 0.000 0.278 87 V C 0.355 176.389 176.094 -0.100 0.000 1.018 87 V CA 0.508 62.747 62.300 -0.103 0.000 0.814 87 V CB 0.178 31.889 31.823 -0.187 0.000 1.021 87 V HN 1.384 nan 8.190 nan 0.000 0.440 88 A N 6.428 129.239 122.820 -0.014 0.000 2.511 88 A HA 0.846 5.164 4.320 -0.003 0.000 0.293 88 A C -3.035 174.503 177.584 -0.077 0.000 1.098 88 A CA -1.002 50.995 52.037 -0.067 0.000 0.643 88 A CB 1.487 20.412 19.000 -0.125 0.000 1.302 88 A HN 0.405 nan 8.150 nan 0.000 0.446 89 P HA 0.292 nan 4.420 nan 0.000 0.230 89 P C -0.906 175.883 177.300 -0.852 0.000 1.791 89 P CA 0.227 62.571 63.100 -1.260 0.000 1.020 89 P CB -0.348 30.268 31.700 -1.807 0.000 1.977 90 L N 2.223 123.256 121.223 -0.317 0.000 2.255 90 L HA 0.545 4.884 4.340 -0.003 0.000 0.289 90 L C 0.152 177.107 176.870 0.141 0.000 1.046 90 L CA -0.738 54.130 54.840 0.047 0.000 0.816 90 L CB 0.861 43.040 42.059 0.201 0.000 1.197 90 L HN 0.164 nan 8.230 nan 0.000 0.427 91 A N 6.175 129.083 122.820 0.146 0.000 2.488 91 A HA 0.374 4.692 4.320 -0.003 0.000 0.249 91 A C 0.050 177.504 177.584 -0.218 0.000 1.083 91 A CA -0.153 51.926 52.037 0.069 0.000 0.768 91 A CB -0.325 18.692 19.000 0.029 0.000 1.017 91 A HN 0.723 nan 8.150 nan 0.000 0.496 92 I N 3.085 123.367 120.570 -0.481 0.000 2.337 92 I HA 0.302 4.470 4.170 -0.003 0.000 0.291 92 I C 0.756 176.547 176.117 -0.543 0.000 1.046 92 I CA 0.318 60.980 61.300 -1.062 0.000 1.324 92 I CB 0.868 38.380 38.000 -0.815 0.000 1.409 92 I HN 0.791 nan 8.210 nan 0.000 0.494 93 T N 1.696 115.990 114.554 -0.434 0.000 2.906 93 T HA 0.264 4.612 4.350 -0.003 0.000 0.295 93 T C 0.597 175.313 174.700 0.026 0.000 1.075 93 T CA -0.645 61.398 62.100 -0.094 0.000 1.005 93 T CB 1.370 70.259 68.868 0.036 0.000 1.136 93 T HN 0.462 nan 8.240 nan 0.000 0.498 94 Y N 2.483 122.777 120.300 -0.011 0.000 2.128 94 Y HA -0.152 4.397 4.550 -0.002 0.000 0.284 94 Y C 2.459 178.413 175.900 0.090 0.000 1.154 94 Y CA 2.714 60.831 58.100 0.029 0.000 1.149 94 Y CB -0.721 37.751 38.460 0.020 0.000 0.976 94 Y HN 0.559 nan 8.280 nan 0.000 0.505 95 V N -1.162 118.858 119.914 0.176 0.000 2.490 95 V HA -0.236 3.882 4.120 -0.003 0.000 0.250 95 V C 2.228 178.444 176.094 0.204 0.000 1.061 95 V CA 2.110 64.535 62.300 0.208 0.000 1.064 95 V CB -0.841 31.193 31.823 0.352 0.000 0.670 95 V HN 0.296 nan 8.190 nan 0.000 0.461 96 R N 0.407 121.002 120.500 0.159 0.000 2.090 96 R HA -0.022 4.317 4.340 -0.003 0.000 0.228 96 R C 2.379 178.676 176.300 -0.005 0.000 1.110 96 R CA 1.520 57.596 56.100 -0.040 0.000 0.973 96 R CB -0.331 30.107 30.300 0.230 0.000 0.869 96 R HN 0.631 nan 8.270 nan 0.000 0.440 97 E N 0.602 120.866 120.200 0.106 0.000 2.333 97 E HA -0.177 4.171 4.350 -0.003 0.000 0.198 97 E C 1.453 177.989 176.600 -0.106 0.000 1.007 97 E CA 0.924 57.362 56.400 0.064 0.000 0.845 97 E CB 0.107 29.823 29.700 0.027 0.000 0.766 97 E HN 0.289 nan 8.360 nan 0.000 0.507 98 K N 0.209 120.504 120.400 -0.175 0.000 2.296 98 K HA -0.064 4.255 4.320 -0.003 0.000 0.200 98 K C 1.988 178.508 176.600 -0.133 0.000 1.048 98 K CA 1.204 57.395 56.287 -0.161 0.000 0.966 98 K CB 0.397 32.818 32.500 -0.131 0.000 0.754 98 K HN 0.128 nan 8.250 nan 0.000 0.466 99 V N -1.739 118.042 119.914 -0.221 0.000 3.572 99 V HA 0.287 4.406 4.120 -0.003 0.000 0.260 99 V C 0.599 176.519 176.094 -0.290 0.000 1.324 99 V CA -0.382 61.749 62.300 -0.281 0.000 1.068 99 V CB -0.327 31.190 31.823 -0.510 0.000 0.837 99 V HN 0.175 nan 8.190 nan 0.000 0.450 100 I N -2.792 117.588 120.570 -0.317 0.000 3.191 100 I HA 0.762 4.931 4.170 -0.003 0.000 0.313 100 I C -1.630 174.296 176.117 -0.318 0.000 1.193 100 I CA -0.795 60.301 61.300 -0.339 0.000 0.968 100 I CB 2.299 40.006 38.000 -0.488 0.000 1.262 100 I HN -0.194 nan 8.210 nan 0.000 0.456 101 D N 1.830 122.038 120.400 -0.320 0.000 2.217 101 D HA 0.595 5.233 4.640 -0.003 0.000 0.248 101 D C -1.284 174.795 176.300 -0.370 0.000 1.008 101 D CA 0.197 54.074 54.000 -0.204 0.000 0.914 101 D CB 1.995 42.736 40.800 -0.098 0.000 1.182 101 D HN 0.341 nan 8.370 nan 0.000 0.451 102 F N 0.037 119.967 119.950 -0.033 0.000 2.563 102 F HA 0.278 4.803 4.527 -0.002 0.000 0.316 102 F C 1.040 176.848 175.800 0.012 0.000 1.076 102 F CA -0.835 57.159 58.000 -0.010 0.000 0.921 102 F CB 1.601 40.592 39.000 -0.015 0.000 1.209 102 F HN 0.154 nan 8.300 nan 0.000 0.462 103 S N 1.437 117.281 115.700 0.241 0.000 2.661 103 S HA 0.434 4.903 4.470 -0.003 0.000 0.265 103 S C -0.112 174.589 174.600 0.167 0.000 1.225 103 S CA -1.019 57.286 58.200 0.174 0.000 0.986 103 S CB 0.655 63.965 63.200 0.183 0.000 1.008 103 S HN 0.389 nan 8.310 nan 0.000 0.565 104 K N 1.871 122.346 120.400 0.125 0.000 2.276 104 K HA 0.295 4.614 4.320 -0.003 0.000 0.259 104 K C -2.257 174.396 176.600 0.088 0.000 1.001 104 K CA -1.771 54.566 56.287 0.084 0.000 0.927 104 K CB -0.332 32.212 32.500 0.073 0.000 0.969 104 K HN 0.549 nan 8.250 nan 0.000 0.490 105 P HA 0.018 nan 4.420 nan 0.000 0.271 105 P C -0.022 177.293 177.300 0.024 0.000 1.218 105 P CA 0.046 63.093 63.100 -0.088 0.000 0.780 105 P CB 0.209 31.813 31.700 -0.160 0.000 0.901 106 F N -0.037 119.990 119.950 0.129 0.000 2.678 106 F HA 0.564 5.089 4.527 -0.003 0.000 0.305 106 F C 0.493 176.388 175.800 0.158 0.000 1.090 106 F CA -0.606 57.493 58.000 0.165 0.000 1.272 106 F CB 0.218 39.357 39.000 0.232 0.000 1.060 106 F HN 0.117 nan 8.300 nan 0.000 0.576 107 M N 1.472 121.007 119.600 -0.108 0.000 2.426 107 M HA 0.398 4.876 4.480 -0.003 0.000 0.289 107 M C -1.579 174.534 176.300 -0.312 0.000 1.168 107 M CA -0.366 54.861 55.300 -0.120 0.000 0.933 107 M CB 2.184 34.769 32.600 -0.025 0.000 1.750 107 M HN 0.143 nan 8.290 nan 0.000 0.494 108 T N 2.608 117.004 114.554 -0.264 0.000 2.888 108 T HA 0.887 5.235 4.350 -0.003 0.000 0.284 108 T C -0.494 174.009 174.700 -0.328 0.000 1.017 108 T CA -0.666 61.259 62.100 -0.292 0.000 1.022 108 T CB 1.572 70.328 68.868 -0.186 0.000 1.013 108 T HN 0.799 nan 8.240 nan 0.000 0.465 109 L N -1.112 119.897 121.223 -0.358 0.000 2.947 109 L HA 1.032 5.371 4.340 -0.003 0.000 0.272 109 L C -0.387 176.317 176.870 -0.277 0.000 1.071 109 L CA -1.256 53.392 54.840 -0.320 0.000 0.987 109 L CB 1.065 42.863 42.059 -0.434 0.000 1.577 109 L HN 1.064 nan 8.230 nan 0.000 0.373 110 G N -0.288 108.368 108.800 -0.241 0.000 2.673 110 G HA2 0.620 4.578 3.960 -0.003 0.000 0.292 110 G HA3 0.620 4.578 3.960 -0.003 0.000 0.292 110 G C -1.532 173.223 174.900 -0.241 0.000 1.450 110 G CA -0.883 44.066 45.100 -0.251 0.000 0.837 110 G HN 0.661 nan 8.290 nan 0.000 0.505 111 I N 1.185 121.558 120.570 -0.329 0.000 2.588 111 I HA 0.410 4.578 4.170 -0.003 0.000 0.283 111 I C 0.817 176.804 176.117 -0.218 0.000 1.119 111 I CA 0.512 61.632 61.300 -0.300 0.000 1.419 111 I CB 1.431 39.141 38.000 -0.483 0.000 1.394 111 I HN 0.447 nan 8.210 nan 0.000 0.562 112 S N 5.581 121.201 115.700 -0.133 0.000 2.819 112 S HA 0.676 5.145 4.470 -0.003 0.000 0.299 112 S C -0.962 173.602 174.600 -0.060 0.000 1.192 112 S CA -0.670 57.480 58.200 -0.083 0.000 0.847 112 S CB 1.219 64.391 63.200 -0.047 0.000 1.224 112 S HN 0.380 nan 8.310 nan 0.000 0.537 113 I N 2.256 122.808 120.570 -0.031 0.000 2.404 113 I HA 0.499 4.667 4.170 -0.003 0.000 0.293 113 I C -1.057 175.094 176.117 0.057 0.000 0.992 113 I CA -0.722 60.564 61.300 -0.023 0.000 1.149 113 I CB 1.737 39.700 38.000 -0.062 0.000 1.315 113 I HN 0.397 nan 8.210 nan 0.000 0.446 114 L N 7.874 129.168 121.223 0.117 0.000 2.307 114 L HA 0.602 4.940 4.340 -0.003 0.000 0.284 114 L C -1.346 175.694 176.870 0.284 0.000 1.023 114 L CA -0.047 54.914 54.840 0.202 0.000 0.810 114 L CB 1.035 43.258 42.059 0.274 0.000 1.231 114 L HN 0.512 nan 8.230 nan 0.000 0.423 115 Y N 3.383 123.727 120.300 0.074 0.000 2.725 115 Y HA 0.549 5.097 4.550 -0.003 0.000 0.333 115 Y C -0.758 175.177 175.900 0.059 0.000 1.242 115 Y CA -1.333 56.804 58.100 0.063 0.000 1.059 115 Y CB 1.361 39.841 38.460 0.032 0.000 1.306 115 Y HN 0.628 nan 8.280 nan 0.000 0.454 116 R N 2.246 122.406 120.500 -0.566 0.000 2.615 116 R HA 0.381 4.719 4.340 -0.003 0.000 0.270 116 R C -0.619 175.532 176.300 -0.249 0.000 1.081 116 R CA -0.803 55.061 56.100 -0.393 0.000 1.154 116 R CB 0.652 30.654 30.300 -0.497 0.000 1.063 116 R HN 0.588 nan 8.270 nan 0.000 0.519 117 K N -0.668 119.666 120.400 -0.110 0.000 2.132 117 K HA 0.509 4.828 4.320 -0.003 0.000 0.241 117 K C 0.530 177.107 176.600 -0.037 0.000 1.000 117 K CA -0.341 55.927 56.287 -0.033 0.000 0.911 117 K CB 1.111 33.608 32.500 -0.006 0.000 1.093 117 K HN 0.631 nan 8.250 nan 0.000 0.460 118 G N -0.221 108.580 108.800 0.002 0.000 2.175 118 G HA2 -0.283 3.676 3.960 -0.003 0.000 0.244 118 G HA3 -0.283 3.676 3.960 -0.003 0.000 0.244 118 G C 0.135 175.049 174.900 0.024 0.000 0.982 118 G CA 0.463 45.566 45.100 0.005 0.000 0.641 118 G HN 1.070 nan 8.290 nan 0.000 0.527 119 T N -1.923 112.664 114.554 0.055 0.000 2.936 119 T HA 0.750 5.098 4.350 -0.003 0.000 0.282 119 T C -0.735 174.030 174.700 0.108 0.000 1.003 119 T CA -0.708 61.457 62.100 0.108 0.000 1.005 119 T CB 2.465 71.478 68.868 0.241 0.000 1.097 119 T HN 0.030 nan 8.240 nan 0.000 0.532 120 P HA 0.257 nan 4.420 nan 0.000 0.249 120 P C -0.035 177.298 177.300 0.054 0.000 1.229 120 P CA -0.188 62.950 63.100 0.062 0.000 0.788 120 P CB 0.092 31.820 31.700 0.047 0.000 1.072 121 I N 1.693 122.312 120.570 0.082 0.000 2.452 121 I HA 0.045 4.214 4.170 -0.003 0.000 0.287 121 I C 0.863 176.992 176.117 0.020 0.000 1.079 121 I CA 0.574 61.878 61.300 0.007 0.000 1.387 121 I CB 0.502 38.440 38.000 -0.103 0.000 1.404 121 I HN -0.088 nan 8.210 nan 0.000 0.522 122 D N 3.232 123.627 120.400 -0.009 0.000 2.520 122 D HA 0.111 4.749 4.640 -0.003 0.000 0.223 122 D C 0.056 176.348 176.300 -0.013 0.000 1.186 122 D CA 0.160 54.162 54.000 0.003 0.000 0.821 122 D CB 0.751 41.556 40.800 0.009 0.000 1.072 122 D HN 0.620 nan 8.370 nan 0.000 0.518 123 S N -1.937 113.739 115.700 -0.040 0.000 2.636 123 S HA 0.585 5.053 4.470 -0.003 0.000 0.266 123 S C 0.865 175.425 174.600 -0.067 0.000 1.147 123 S CA -0.246 57.933 58.200 -0.035 0.000 0.815 123 S CB 0.703 63.894 63.200 -0.015 0.000 1.119 123 S HN -0.078 nan 8.310 nan 0.000 0.470 124 A N 0.698 123.506 122.820 -0.020 0.000 1.972 124 A HA -0.007 4.311 4.320 -0.003 0.000 0.219 124 A C 1.636 179.188 177.584 -0.053 0.000 1.169 124 A CA 1.827 53.851 52.037 -0.021 0.000 0.635 124 A CB -1.105 18.011 19.000 0.192 0.000 0.810 124 A HN 0.835 nan 8.150 nan 0.000 0.446 125 D N 0.194 120.580 120.400 -0.024 0.000 2.144 125 D HA -0.130 4.509 4.640 -0.003 0.000 0.199 125 D C 0.985 177.239 176.300 -0.077 0.000 0.984 125 D CA 1.362 55.335 54.000 -0.047 0.000 0.834 125 D CB -0.267 40.510 40.800 -0.037 0.000 0.955 125 D HN 0.369 nan 8.370 nan 0.000 0.465 126 D N 0.349 120.697 120.400 -0.086 0.000 2.219 126 D HA -0.062 4.576 4.640 -0.003 0.000 0.205 126 D C 2.294 178.507 176.300 -0.145 0.000 0.970 126 D CA 0.285 54.229 54.000 -0.093 0.000 0.851 126 D CB -0.106 40.648 40.800 -0.078 0.000 0.943 126 D HN 0.267 nan 8.370 nan 0.000 0.488 127 L N 0.321 121.403 121.223 -0.235 0.000 2.095 127 L HA 0.010 4.349 4.340 -0.003 0.000 0.204 127 L C 2.432 179.103 176.870 -0.330 0.000 1.080 127 L CA 0.789 55.412 54.840 -0.362 0.000 0.759 127 L CB -0.289 41.374 42.059 -0.659 0.000 0.914 127 L HN -0.046 nan 8.230 nan 0.000 0.439 128 A N 0.988 123.637 122.820 -0.285 0.000 2.019 128 A HA -0.200 4.118 4.320 -0.003 0.000 0.219 128 A C 2.043 179.591 177.584 -0.060 0.000 1.164 128 A CA 1.616 53.565 52.037 -0.147 0.000 0.644 128 A CB -0.428 18.535 19.000 -0.061 0.000 0.805 128 A HN 0.517 nan 8.150 nan 0.000 0.449 129 K N -0.253 120.110 120.400 -0.061 0.000 2.504 129 K HA 0.111 4.429 4.320 -0.003 0.000 0.199 129 K C -0.157 176.432 176.600 -0.018 0.000 1.028 129 K CA 0.122 56.393 56.287 -0.027 0.000 1.164 129 K CB -0.123 32.361 32.500 -0.026 0.000 0.877 129 K HN 0.595 nan 8.250 nan 0.000 0.508 130 Q N -0.806 118.975 119.800 -0.031 0.000 2.416 130 Q HA 0.257 4.595 4.340 -0.003 0.000 0.281 130 Q C -0.194 175.797 176.000 -0.015 0.000 1.067 130 Q CA -0.849 54.948 55.803 -0.009 0.000 0.809 130 Q CB 1.640 30.370 28.738 -0.013 0.000 1.418 130 Q HN 0.081 nan 8.270 nan 0.000 0.411 131 T N -2.958 111.625 114.554 0.049 0.000 3.091 131 T HA 0.246 4.594 4.350 -0.003 0.000 0.277 131 T C 0.876 175.678 174.700 0.170 0.000 0.996 131 T CA 0.116 62.301 62.100 0.142 0.000 0.897 131 T CB 0.155 69.172 68.868 0.247 0.000 1.109 131 T HN 0.644 nan 8.240 nan 0.000 0.534 132 K N 1.465 121.927 120.400 0.103 0.000 2.005 132 K HA 0.210 4.528 4.320 -0.003 0.000 0.206 132 K C 0.479 177.160 176.600 0.135 0.000 1.044 132 K CA 0.472 56.825 56.287 0.111 0.000 0.942 132 K CB -0.120 32.430 32.500 0.083 0.000 0.727 132 K HN 0.401 nan 8.250 nan 0.000 0.439 133 I N 3.024 123.661 120.570 0.111 0.000 2.452 133 I HA 0.011 4.179 4.170 -0.003 0.000 0.287 133 I C 0.041 176.245 176.117 0.146 0.000 1.079 133 I CA -0.001 61.383 61.300 0.139 0.000 1.387 133 I CB 0.968 39.012 38.000 0.073 0.000 1.404 133 I HN 0.273 nan 8.210 nan 0.000 0.522 134 E N 6.054 126.396 120.200 0.236 0.000 2.314 134 E HA 0.491 4.839 4.350 -0.003 0.000 0.262 134 E C -1.403 175.298 176.600 0.168 0.000 1.093 134 E CA -0.479 56.076 56.400 0.259 0.000 0.908 134 E CB 1.509 31.438 29.700 0.381 0.000 1.091 134 E HN 0.500 nan 8.360 nan 0.000 0.425 135 Y N -2.217 118.182 120.300 0.164 0.000 2.624 135 Y HA 0.734 5.283 4.550 -0.002 0.000 0.334 135 Y C -0.240 175.678 175.900 0.030 0.000 1.155 135 Y CA -0.962 56.993 58.100 -0.243 0.000 1.046 135 Y CB 1.265 39.533 38.460 -0.320 0.000 1.316 135 Y HN 0.617 nan 8.280 nan 0.000 0.457 136 G N -0.093 108.772 108.800 0.107 0.000 2.570 136 G HA2 0.842 4.800 3.960 -0.003 0.000 0.310 136 G HA3 0.842 4.800 3.960 -0.003 0.000 0.310 136 G C -1.916 173.074 174.900 0.150 0.000 1.266 136 G CA -0.375 44.888 45.100 0.272 0.000 0.825 136 G HN 1.467 nan 8.290 nan 0.000 0.483 137 A N -1.695 121.260 122.820 0.225 0.000 2.568 137 A HA 0.827 5.146 4.320 -0.003 0.000 0.291 137 A C -0.929 176.855 177.584 0.335 0.000 1.159 137 A CA -0.113 51.904 52.037 -0.035 0.000 0.679 137 A CB 1.133 20.081 19.000 -0.086 0.000 1.285 137 A HN 2.004 nan 8.150 nan 0.000 0.428 138 V N 1.326 121.408 119.914 0.280 0.000 2.637 138 V HA 0.332 4.450 4.120 -0.003 0.000 0.296 138 V C 0.563 176.803 176.094 0.244 0.000 1.046 138 V CA 0.245 62.755 62.300 0.350 0.000 1.066 138 V CB 0.668 32.686 31.823 0.325 0.000 0.968 138 V HN 1.001 nan 8.190 nan 0.000 0.483 139 E N 4.931 125.273 120.200 0.237 0.000 2.404 139 E HA 0.093 4.441 4.350 -0.003 0.000 0.261 139 E C -0.091 176.623 176.600 0.190 0.000 1.074 139 E CA -0.008 56.513 56.400 0.202 0.000 0.917 139 E CB 0.184 29.986 29.700 0.169 0.000 0.965 139 E HN 0.739 nan 8.360 nan 0.000 0.433 140 D N 0.730 121.228 120.400 0.162 0.000 2.708 140 D HA -0.149 4.489 4.640 -0.003 0.000 0.236 140 D C -0.027 176.386 176.300 0.187 0.000 1.146 140 D CA 1.475 55.564 54.000 0.149 0.000 0.662 140 D CB -1.352 39.537 40.800 0.149 0.000 1.059 140 D HN 0.654 nan 8.370 nan 0.000 0.428 141 G N -1.618 107.268 108.800 0.144 0.000 2.816 141 G HA2 0.630 4.588 3.960 -0.003 0.000 0.288 141 G HA3 0.630 4.588 3.960 -0.003 0.000 0.288 141 G C 0.926 175.864 174.900 0.063 0.000 1.334 141 G CA -0.018 45.135 45.100 0.088 0.000 0.978 141 G HN 0.119 nan 8.290 nan 0.000 0.493 142 A N -0.737 122.094 122.820 0.017 0.000 1.933 142 A HA 0.041 4.359 4.320 -0.003 0.000 0.218 142 A C 2.360 179.974 177.584 0.050 0.000 1.175 142 A CA 2.587 54.649 52.037 0.042 0.000 0.628 142 A CB -0.870 18.134 19.000 0.007 0.000 0.814 142 A HN 0.570 nan 8.150 nan 0.000 0.444 143 T N -0.294 114.272 114.554 0.020 0.000 2.737 143 T HA -0.151 4.197 4.350 -0.003 0.000 0.265 143 T C 1.979 176.840 174.700 0.267 0.000 1.038 143 T CA 1.510 63.668 62.100 0.096 0.000 1.144 143 T CB -0.283 68.585 68.868 0.000 0.000 0.866 143 T HN 0.465 nan 8.240 nan 0.000 0.434 144 M N 1.149 120.848 119.600 0.166 0.000 2.080 144 M HA -0.157 4.321 4.480 -0.003 0.000 0.260 144 M C 2.134 178.410 176.300 -0.040 0.000 1.068 144 M CA 1.764 57.161 55.300 0.162 0.000 1.109 144 M CB -0.845 31.854 32.600 0.166 0.000 1.342 144 M HN 0.211 nan 8.290 nan 0.000 0.405 145 T N 0.675 115.209 114.554 -0.033 0.000 2.788 145 T HA -0.175 4.173 4.350 -0.003 0.000 0.268 145 T C 1.354 175.982 174.700 -0.120 0.000 1.044 145 T CA 1.595 63.621 62.100 -0.122 0.000 1.139 145 T CB -0.603 68.253 68.868 -0.020 0.000 0.867 145 T HN 0.500 nan 8.240 nan 0.000 0.454 146 F N 1.199 121.060 119.950 -0.147 0.000 2.095 146 F HA -0.081 4.444 4.527 -0.003 0.000 0.298 146 F C 1.689 177.298 175.800 -0.319 0.000 1.104 146 F CA 1.212 59.073 58.000 -0.231 0.000 1.232 146 F CB -0.533 38.294 39.000 -0.288 0.000 0.987 146 F HN 0.110 nan 8.300 nan 0.000 0.475 147 F N 0.822 120.656 119.950 -0.193 0.000 2.146 147 F HA -0.095 4.430 4.527 -0.003 0.000 0.298 147 F C 2.556 178.025 175.800 -0.552 0.000 1.096 147 F CA 1.785 59.645 58.000 -0.233 0.000 1.275 147 F CB -0.796 38.288 39.000 0.141 0.000 1.008 147 F HN -0.100 nan 8.300 nan 0.000 0.480 148 K N 0.827 120.665 120.400 -0.935 0.000 2.152 148 K HA -0.186 4.133 4.320 -0.003 0.000 0.206 148 K C 1.397 177.607 176.600 -0.650 0.000 1.048 148 K CA 1.515 56.876 56.287 -1.543 0.000 0.933 148 K CB -0.047 31.619 32.500 -1.389 0.000 0.721 148 K HN 0.225 nan 8.250 nan 0.000 0.447 149 K N 0.172 120.300 120.400 -0.454 0.000 2.353 149 K HA 0.083 4.401 4.320 -0.003 0.000 0.195 149 K C 0.428 176.847 176.600 -0.301 0.000 1.031 149 K CA -0.227 55.883 56.287 -0.295 0.000 1.079 149 K CB 0.824 33.193 32.500 -0.219 0.000 0.857 149 K HN -0.052 nan 8.250 nan 0.000 0.535 150 S N 1.345 116.795 115.700 -0.417 0.000 2.560 150 S HA 0.054 4.522 4.470 -0.003 0.000 0.284 150 S C 0.610 175.103 174.600 -0.178 0.000 1.327 150 S CA 0.037 57.996 58.200 -0.402 0.000 1.055 150 S CB 0.579 63.462 63.200 -0.529 0.000 0.868 150 S HN 0.171 nan 8.310 nan 0.000 0.506 151 K N 3.176 123.487 120.400 -0.148 0.000 2.374 151 K HA 0.321 4.640 4.320 -0.003 0.000 0.202 151 K C -0.270 176.280 176.600 -0.083 0.000 1.040 151 K CA -0.028 56.208 56.287 -0.086 0.000 1.085 151 K CB 0.306 32.758 32.500 -0.080 0.000 0.873 151 K HN 0.576 nan 8.250 nan 0.000 0.539 152 I N 2.422 122.926 120.570 -0.109 0.000 2.471 152 I HA -0.098 4.070 4.170 -0.003 0.000 0.286 152 I C 1.729 177.745 176.117 -0.169 0.000 1.079 152 I CA -0.130 61.066 61.300 -0.174 0.000 1.398 152 I CB 1.393 39.216 38.000 -0.295 0.000 1.403 152 I HN 0.218 nan 8.210 nan 0.000 0.530 153 S N 3.708 119.322 115.700 -0.144 0.000 2.412 153 S HA -0.316 4.152 4.470 -0.003 0.000 0.246 153 S C 1.764 176.318 174.600 -0.077 0.000 1.073 153 S CA 2.401 60.547 58.200 -0.090 0.000 1.186 153 S CB -0.969 62.178 63.200 -0.089 0.000 1.084 153 S HN 0.758 nan 8.310 nan 0.000 0.434 154 T N 1.536 115.978 114.554 -0.186 0.000 2.635 154 T HA -0.126 4.223 4.350 -0.003 0.000 0.267 154 T C 1.634 176.407 174.700 0.122 0.000 1.040 154 T CA 1.979 64.013 62.100 -0.110 0.000 1.156 154 T CB -0.812 67.908 68.868 -0.247 0.000 0.863 154 T HN 0.659 nan 8.240 nan 0.000 0.430 155 Y N 1.116 121.479 120.300 0.106 0.000 2.242 155 Y HA -0.115 4.433 4.550 -0.003 0.000 0.291 155 Y C 2.846 178.912 175.900 0.276 0.000 1.137 155 Y CA 0.416 58.641 58.100 0.207 0.000 1.181 155 Y CB -0.192 38.201 38.460 -0.112 0.000 0.989 155 Y HN 0.233 nan 8.280 nan 0.000 0.527 156 D N 1.509 122.070 120.400 0.267 0.000 2.117 156 D HA -0.190 4.449 4.640 -0.003 0.000 0.197 156 D C 1.785 178.267 176.300 0.302 0.000 0.987 156 D CA 1.680 55.831 54.000 0.251 0.000 0.829 156 D CB 0.062 40.935 40.800 0.121 0.000 0.961 156 D HN 0.516 nan 8.370 nan 0.000 0.460 157 K N -0.252 120.292 120.400 0.239 0.000 2.228 157 K HA -0.037 4.281 4.320 -0.003 0.000 0.202 157 K C 2.355 179.139 176.600 0.306 0.000 1.051 157 K CA 0.563 56.982 56.287 0.220 0.000 0.960 157 K CB -0.266 32.322 32.500 0.146 0.000 0.743 157 K HN 0.125 nan 8.250 nan 0.000 0.458 158 M N 0.179 120.010 119.600 0.384 0.000 2.229 158 M HA -0.085 4.393 4.480 -0.003 0.000 0.264 158 M C 2.065 178.670 176.300 0.508 0.000 1.063 158 M CA 1.471 57.048 55.300 0.463 0.000 1.114 158 M CB -0.302 32.537 32.600 0.398 0.000 1.387 158 M HN 0.407 nan 8.290 nan 0.000 0.420 159 W N 0.955 122.459 121.300 0.339 0.000 2.418 159 W HA -0.131 4.527 4.660 -0.003 0.000 0.292 159 W C 2.148 178.781 176.519 0.189 0.000 1.213 159 W CA 1.347 58.845 57.345 0.255 0.000 1.283 159 W CB -0.067 29.544 29.460 0.252 0.000 1.119 159 W HN 0.203 nan 8.180 nan 0.000 0.542 160 A N 0.659 123.516 122.820 0.062 0.000 1.908 160 A HA -0.269 4.049 4.320 -0.003 0.000 0.218 160 A C 1.841 179.347 177.584 -0.130 0.000 1.181 160 A CA 1.756 53.742 52.037 -0.084 0.000 0.627 160 A CB -1.570 17.471 19.000 0.067 0.000 0.818 160 A HN 0.444 nan 8.150 nan 0.000 0.445 161 F N 0.230 120.106 119.950 -0.124 0.000 2.051 161 F HA -0.206 4.320 4.527 -0.003 0.000 0.296 161 F C 2.440 178.059 175.800 -0.303 0.000 1.122 161 F CA 2.321 60.218 58.000 -0.170 0.000 1.201 161 F CB -0.313 38.627 39.000 -0.100 0.000 0.978 161 F HN 0.161 nan 8.300 nan 0.000 0.472 162 M N -0.670 118.870 119.600 -0.100 0.000 2.065 162 M HA -0.260 4.218 4.480 -0.003 0.000 0.259 162 M C 2.542 178.516 176.300 -0.543 0.000 1.069 162 M CA 2.038 57.177 55.300 -0.270 0.000 1.110 162 M CB -0.922 31.620 32.600 -0.097 0.000 1.328 162 M HN 0.276 nan 8.290 nan 0.000 0.405 163 S N 0.426 115.555 115.700 -0.951 0.000 2.370 163 S HA -0.156 4.312 4.470 -0.003 0.000 0.226 163 S C 1.940 176.262 174.600 -0.462 0.000 1.033 163 S CA 1.970 59.639 58.200 -0.884 0.000 1.011 163 S CB -0.353 62.164 63.200 -1.139 0.000 0.852 163 S HN 0.633 nan 8.310 nan 0.000 0.457 164 S N 0.312 115.758 115.700 -0.423 0.000 2.515 164 S HA 0.116 4.584 4.470 -0.003 0.000 0.231 164 S C 1.174 175.580 174.600 -0.323 0.000 0.987 164 S CA 0.115 58.124 58.200 -0.319 0.000 0.936 164 S CB -0.242 62.781 63.200 -0.294 0.000 0.766 164 S HN 0.605 nan 8.310 nan 0.000 0.528 165 R N 0.137 120.410 120.500 -0.378 0.000 2.642 165 R HA 0.350 4.689 4.340 -0.003 0.000 0.435 165 R C 1.486 177.658 176.300 -0.213 0.000 1.046 165 R CA -0.284 55.626 56.100 -0.317 0.000 1.103 165 R CB 0.058 30.083 30.300 -0.459 0.000 1.425 165 R HN 0.357 nan 8.270 nan 0.000 0.586 166 R N 1.572 121.957 120.500 -0.192 0.000 2.162 166 R HA -0.255 4.083 4.340 -0.003 0.000 0.245 166 R C 1.385 177.658 176.300 -0.044 0.000 1.129 166 R CA 2.023 58.059 56.100 -0.107 0.000 0.940 166 R CB 0.061 30.309 30.300 -0.087 0.000 0.875 166 R HN 0.187 nan 8.270 nan 0.000 0.437 167 Q N -0.116 119.653 119.800 -0.052 0.000 2.135 167 Q HA -0.096 4.242 4.340 -0.003 0.000 0.204 167 Q C 2.211 178.189 176.000 -0.035 0.000 0.981 167 Q CA 1.952 57.737 55.803 -0.031 0.000 0.856 167 Q CB -0.045 28.670 28.738 -0.038 0.000 0.902 167 Q HN 0.410 nan 8.270 nan 0.000 0.425 168 S N 0.380 116.044 115.700 -0.059 0.000 2.406 168 S HA -0.048 4.420 4.470 -0.003 0.000 0.224 168 S C 2.026 176.600 174.600 -0.043 0.000 1.030 168 S CA 1.031 59.193 58.200 -0.063 0.000 0.958 168 S CB 0.172 63.323 63.200 -0.082 0.000 0.811 168 S HN 0.407 nan 8.310 nan 0.000 0.489 169 V N -1.355 118.563 119.914 0.007 0.000 3.661 169 V HA 0.444 4.562 4.120 -0.003 0.000 0.271 169 V C 0.186 176.428 176.094 0.246 0.000 1.315 169 V CA 0.058 62.452 62.300 0.157 0.000 1.072 169 V CB -0.443 31.507 31.823 0.212 0.000 0.830 169 V HN 0.240 nan 8.190 nan 0.000 0.443 170 L N 3.649 124.966 121.223 0.156 0.000 2.259 170 L HA 0.537 4.875 4.340 -0.003 0.000 0.288 170 L C 0.074 177.052 176.870 0.179 0.000 1.051 170 L CA -0.643 54.325 54.840 0.213 0.000 0.824 170 L CB 1.426 43.590 42.059 0.175 0.000 1.206 170 L HN 0.292 nan 8.230 nan 0.000 0.429 171 V N 0.978 121.034 119.914 0.236 0.000 3.214 171 V HA 0.286 4.404 4.120 -0.003 0.000 0.306 171 V C 1.042 177.233 176.094 0.162 0.000 1.078 171 V CA -0.587 61.803 62.300 0.149 0.000 1.077 171 V CB 1.150 33.028 31.823 0.091 0.000 1.121 171 V HN 0.700 nan 8.190 nan 0.000 0.468 172 K N 0.840 121.307 120.400 0.112 0.000 2.365 172 K HA 0.158 4.476 4.320 -0.003 0.000 0.197 172 K C 0.560 177.250 176.600 0.150 0.000 1.042 172 K CA 1.065 57.424 56.287 0.119 0.000 0.987 172 K CB 0.175 32.722 32.500 0.079 0.000 0.779 172 K HN 0.970 nan 8.250 nan 0.000 0.484 173 S N -1.199 114.595 115.700 0.157 0.000 2.570 173 S HA 0.277 4.746 4.470 -0.003 0.000 0.270 173 S C 0.087 174.815 174.600 0.213 0.000 1.149 173 S CA -1.025 57.289 58.200 0.190 0.000 0.837 173 S CB 1.274 64.550 63.200 0.127 0.000 1.124 173 S HN -0.110 nan 8.310 nan 0.000 0.465 174 N N 0.978 119.852 118.700 0.291 0.000 2.223 174 N HA -0.106 4.632 4.740 -0.003 0.000 0.185 174 N C 1.406 176.989 175.510 0.121 0.000 1.016 174 N CA 1.457 54.717 53.050 0.349 0.000 0.863 174 N CB -0.380 38.352 38.487 0.408 0.000 0.983 174 N HN 0.808 nan 8.380 nan 0.000 0.429 175 E N 1.548 121.812 120.200 0.106 0.000 2.110 175 E HA -0.150 4.198 4.350 -0.003 0.000 0.193 175 E C 1.736 178.316 176.600 -0.034 0.000 0.988 175 E CA 1.036 57.467 56.400 0.052 0.000 0.804 175 E CB -0.133 29.610 29.700 0.070 0.000 0.745 175 E HN 0.425 nan 8.360 nan 0.000 0.458 176 E N -1.003 119.167 120.200 -0.049 0.000 2.072 176 E HA -0.124 4.224 4.350 -0.003 0.000 0.191 176 E C 1.970 178.423 176.600 -0.245 0.000 0.985 176 E CA 1.101 57.441 56.400 -0.099 0.000 0.801 176 E CB -0.429 29.241 29.700 -0.050 0.000 0.750 176 E HN 0.375 nan 8.360 nan 0.000 0.452 177 G N 1.130 109.639 108.800 -0.485 0.000 2.418 177 G HA2 -0.225 3.734 3.960 -0.003 0.000 0.217 177 G HA3 -0.225 3.734 3.960 -0.003 0.000 0.217 177 G C 1.569 176.075 174.900 -0.656 0.000 1.158 177 G CA 0.803 45.266 45.100 -1.062 0.000 0.771 177 G HN 0.235 nan 8.290 nan 0.000 0.545 178 I N 0.210 120.535 120.570 -0.410 0.000 2.226 178 I HA -0.173 3.995 4.170 -0.003 0.000 0.245 178 I C 2.965 179.065 176.117 -0.029 0.000 1.100 178 I CA 0.882 62.134 61.300 -0.081 0.000 1.374 178 I CB -0.166 37.852 38.000 0.030 0.000 1.057 178 I HN 0.103 nan 8.210 nan 0.000 0.413 179 Q N 0.462 120.225 119.800 -0.062 0.000 2.124 179 Q HA -0.226 4.112 4.340 -0.003 0.000 0.202 179 Q C 2.280 178.254 176.000 -0.043 0.000 0.977 179 Q CA 1.429 57.209 55.803 -0.039 0.000 0.850 179 Q CB -0.460 28.251 28.738 -0.046 0.000 0.901 179 Q HN 0.392 nan 8.270 nan 0.000 0.429 180 R N 0.258 120.699 120.500 -0.097 0.000 2.120 180 R HA -0.080 4.259 4.340 -0.003 0.000 0.234 180 R C 2.077 178.427 176.300 0.084 0.000 1.123 180 R CA 0.855 56.874 56.100 -0.135 0.000 0.975 180 R CB -0.207 29.798 30.300 -0.491 0.000 0.866 180 R HN 0.049 nan 8.270 nan 0.000 0.446 181 V N 0.442 120.483 119.914 0.212 0.000 2.515 181 V HA -0.148 3.971 4.120 -0.003 0.000 0.250 181 V C 1.868 178.029 176.094 0.113 0.000 1.058 181 V CA 1.432 63.895 62.300 0.270 0.000 1.064 181 V CB -0.259 31.717 31.823 0.255 0.000 0.675 181 V HN 0.330 nan 8.190 nan 0.000 0.461 182 L N 0.258 121.517 121.223 0.059 0.000 2.558 182 L HA 0.046 4.384 4.340 -0.003 0.000 0.225 182 L C 1.974 178.850 176.870 0.011 0.000 1.128 182 L CA 1.275 56.126 54.840 0.019 0.000 0.868 182 L CB -0.234 41.832 42.059 0.011 0.000 1.006 182 L HN 0.543 nan 8.230 nan 0.000 0.454 183 T N -5.041 109.523 114.554 0.017 0.000 3.058 183 T HA 0.242 4.590 4.350 -0.003 0.000 0.278 183 T C 0.386 175.097 174.700 0.018 0.000 0.974 183 T CA 0.210 62.313 62.100 0.006 0.000 0.893 183 T CB 0.332 69.192 68.868 -0.013 0.000 1.138 183 T HN 0.187 nan 8.240 nan 0.000 0.529 184 S N -0.095 115.637 115.700 0.053 0.000 2.611 184 S HA 0.464 4.932 4.470 -0.003 0.000 0.268 184 S C -1.712 172.986 174.600 0.164 0.000 1.156 184 S CA -0.854 57.396 58.200 0.082 0.000 0.817 184 S CB 1.087 64.319 63.200 0.054 0.000 1.122 184 S HN -0.026 nan 8.310 nan 0.000 0.466 185 D N 1.100 121.608 120.400 0.180 0.000 2.541 185 D HA 0.306 4.944 4.640 -0.003 0.000 0.231 185 D C -1.172 175.364 176.300 0.394 0.000 1.163 185 D CA 0.648 54.805 54.000 0.262 0.000 1.077 185 D CB -0.717 40.207 40.800 0.206 0.000 1.110 185 D HN 0.462 nan 8.370 nan 0.000 0.499 186 Y N 1.345 121.822 120.300 0.295 0.000 2.457 186 Y HA 0.575 5.123 4.550 -0.002 0.000 0.343 186 Y C -1.249 174.910 175.900 0.431 0.000 0.994 186 Y CA -1.242 57.034 58.100 0.294 0.000 1.031 186 Y CB 1.507 40.079 38.460 0.187 0.000 1.246 186 Y HN 0.204 nan 8.280 nan 0.000 0.449 187 A N 5.674 128.401 122.820 -0.154 0.000 2.330 187 A HA 0.678 4.996 4.320 -0.003 0.000 0.327 187 A C -2.108 175.267 177.584 -0.348 0.000 1.155 187 A CA -0.459 51.504 52.037 -0.123 0.000 0.803 187 A CB 0.461 19.250 19.000 -0.352 0.000 1.208 187 A HN 0.613 nan 8.150 nan 0.000 0.477 188 F N 3.343 123.149 119.950 -0.239 0.000 2.467 188 F HA 0.503 5.028 4.527 -0.003 0.000 0.336 188 F C -0.666 175.105 175.800 -0.049 0.000 1.123 188 F CA -1.425 56.482 58.000 -0.155 0.000 0.964 188 F CB 1.412 40.458 39.000 0.078 0.000 1.136 188 F HN 0.337 nan 8.300 nan 0.000 0.447 189 L N 8.114 129.011 121.223 -0.543 0.000 2.260 189 L HA 0.428 4.766 4.340 -0.003 0.000 0.289 189 L C -0.135 176.367 176.870 -0.613 0.000 1.057 189 L CA 0.022 54.605 54.840 -0.429 0.000 0.811 189 L CB 0.295 42.158 42.059 -0.326 0.000 1.184 189 L HN 0.839 nan 8.230 nan 0.000 0.429 190 M N 1.539 120.946 119.600 -0.323 0.000 2.924 190 M HA 0.543 5.021 4.480 -0.003 0.000 0.271 190 M C -1.116 175.140 176.300 -0.074 0.000 1.280 190 M CA -0.982 54.191 55.300 -0.211 0.000 0.813 190 M CB 2.368 34.913 32.600 -0.091 0.000 1.658 190 M HN 0.227 nan 8.290 nan 0.000 0.467 191 E N 1.381 121.573 120.200 -0.013 0.000 2.338 191 E HA 0.170 4.518 4.350 -0.003 0.000 0.272 191 E C 0.815 177.453 176.600 0.063 0.000 1.029 191 E CA 0.222 56.620 56.400 -0.003 0.000 0.872 191 E CB 1.279 30.997 29.700 0.032 0.000 1.015 191 E HN 0.774 nan 8.360 nan 0.000 0.417 192 S N 1.964 117.664 115.700 -0.001 0.000 2.387 192 S HA -0.272 4.197 4.470 -0.003 0.000 0.230 192 S C 1.927 176.596 174.600 0.114 0.000 1.035 192 S CA 1.932 60.151 58.200 0.032 0.000 1.014 192 S CB -0.869 62.308 63.200 -0.038 0.000 0.836 192 S HN 0.710 nan 8.310 nan 0.000 0.466 193 T N 0.083 114.709 114.554 0.120 0.000 2.720 193 T HA -0.128 4.221 4.350 -0.003 0.000 0.268 193 T C 1.918 176.964 174.700 0.578 0.000 1.037 193 T CA 1.921 64.170 62.100 0.249 0.000 1.144 193 T CB -1.539 67.468 68.868 0.232 0.000 0.864 193 T HN 0.514 nan 8.240 nan 0.000 0.444 194 T N 1.986 116.860 114.554 0.533 0.000 2.857 194 T HA 0.210 4.558 4.350 -0.003 0.000 0.266 194 T C 1.997 176.945 174.700 0.413 0.000 1.048 194 T CA 0.768 63.175 62.100 0.512 0.000 1.139 194 T CB -0.401 68.746 68.868 0.466 0.000 0.874 194 T HN 0.351 nan 8.240 nan 0.000 0.455 195 I N 1.208 121.965 120.570 0.311 0.000 2.208 195 I HA -0.184 3.984 4.170 -0.003 0.000 0.245 195 I C 2.813 179.076 176.117 0.243 0.000 1.097 195 I CA 1.382 62.828 61.300 0.242 0.000 1.363 195 I CB -0.359 37.740 38.000 0.166 0.000 1.051 195 I HN 0.348 nan 8.210 nan 0.000 0.413 196 E N 0.992 121.364 120.200 0.286 0.000 2.058 196 E HA -0.298 4.050 4.350 -0.003 0.000 0.194 196 E C 2.229 179.028 176.600 0.331 0.000 0.997 196 E CA 1.680 58.254 56.400 0.289 0.000 0.801 196 E CB -0.169 29.723 29.700 0.321 0.000 0.746 196 E HN 0.422 nan 8.360 nan 0.000 0.450 197 F N 0.848 120.961 119.950 0.271 0.000 2.102 197 F HA -0.196 4.329 4.527 -0.003 0.000 0.298 197 F C 2.111 177.924 175.800 0.021 0.000 1.105 197 F CA 1.369 59.382 58.000 0.022 0.000 1.239 197 F CB -0.385 38.435 39.000 -0.300 0.000 0.991 197 F HN -0.122 nan 8.300 nan 0.000 0.474 198 V N 0.438 120.429 119.914 0.129 0.000 2.295 198 V HA -0.338 3.780 4.120 -0.003 0.000 0.246 198 V C 2.614 178.690 176.094 -0.031 0.000 1.049 198 V CA 2.492 64.816 62.300 0.040 0.000 1.024 198 V CB -1.477 30.451 31.823 0.175 0.000 0.648 198 V HN 0.629 nan 8.190 nan 0.000 0.447 199 T N -1.674 112.898 114.554 0.029 0.000 2.915 199 T HA -0.261 4.087 4.350 -0.003 0.000 0.269 199 T C 1.761 176.445 174.700 -0.028 0.000 1.071 199 T CA 1.553 63.663 62.100 0.017 0.000 1.132 199 T CB -0.332 68.568 68.868 0.054 0.000 0.878 199 T HN 0.406 nan 8.240 nan 0.000 0.479 200 Q N 1.367 121.130 119.800 -0.061 0.000 2.291 200 Q HA 0.064 4.403 4.340 -0.003 0.000 0.205 200 Q C 2.047 177.959 176.000 -0.147 0.000 0.970 200 Q CA 1.296 57.047 55.803 -0.086 0.000 0.876 200 Q CB -0.133 28.552 28.738 -0.088 0.000 0.935 200 Q HN 0.599 nan 8.270 nan 0.000 0.455 201 R N -0.718 119.654 120.500 -0.214 0.000 2.437 201 R HA 0.258 4.596 4.340 -0.003 0.000 0.257 201 R C -0.200 176.033 176.300 -0.112 0.000 0.927 201 R CA 0.010 55.991 56.100 -0.200 0.000 1.078 201 R CB 0.616 30.715 30.300 -0.335 0.000 1.161 201 R HN -0.018 nan 8.270 nan 0.000 0.529 202 N N 0.784 119.438 118.700 -0.077 0.000 2.648 202 N HA 0.024 4.762 4.740 -0.003 0.000 0.261 202 N C 0.623 176.118 175.510 -0.024 0.000 1.138 202 N CA -0.270 52.756 53.050 -0.039 0.000 0.804 202 N CB 1.058 39.533 38.487 -0.020 0.000 1.237 202 N HN 0.169 nan 8.380 nan 0.000 0.532 203 C N 1.566 120.851 119.300 -0.024 0.000 2.409 203 C HA 0.094 4.552 4.460 -0.003 0.000 0.288 203 C C 1.529 176.512 174.990 -0.012 0.000 1.395 203 C CA 0.041 59.050 59.018 -0.016 0.000 1.792 203 C CB -0.671 27.059 27.740 -0.016 0.000 1.847 203 C HN 0.543 nan 8.230 nan 0.000 0.534 204 N N 0.831 119.522 118.700 -0.015 0.000 2.412 204 N HA 0.255 4.994 4.740 -0.003 0.000 0.184 204 N C 0.336 175.833 175.510 -0.022 0.000 1.101 204 N CA 0.489 53.526 53.050 -0.021 0.000 0.881 204 N CB 0.151 38.623 38.487 -0.025 0.000 0.969 204 N HN 0.606 nan 8.380 nan 0.000 0.459 205 L N -0.507 120.714 121.223 -0.003 0.000 2.334 205 L HA 0.479 4.818 4.340 -0.003 0.000 0.270 205 L C 0.339 177.229 176.870 0.034 0.000 1.018 205 L CA -0.355 54.495 54.840 0.018 0.000 0.811 205 L CB 2.078 44.162 42.059 0.042 0.000 1.271 205 L HN -0.191 nan 8.230 nan 0.000 0.443 206 T N 0.157 114.747 114.554 0.061 0.000 2.840 206 T HA 0.181 4.529 4.350 -0.003 0.000 0.317 206 T C -1.350 173.408 174.700 0.098 0.000 1.401 206 T CA -0.529 61.613 62.100 0.070 0.000 1.028 206 T CB 1.936 70.839 68.868 0.058 0.000 1.317 206 T HN 0.641 nan 8.240 nan 0.000 0.495 207 Q N 2.711 122.560 119.800 0.082 0.000 2.293 207 Q HA 0.494 4.832 4.340 -0.003 0.000 0.251 207 Q C -0.828 175.213 176.000 0.069 0.000 0.930 207 Q CA -0.600 55.250 55.803 0.078 0.000 0.893 207 Q CB 0.532 29.306 28.738 0.059 0.000 1.215 207 Q HN 0.500 nan 8.270 nan 0.000 0.425 208 I N 3.916 124.522 120.570 0.059 0.000 2.355 208 I HA 0.434 4.603 4.170 -0.003 0.000 0.288 208 I C 0.832 176.955 176.117 0.010 0.000 0.999 208 I CA 0.618 61.943 61.300 0.041 0.000 1.163 208 I CB 0.060 38.077 38.000 0.028 0.000 1.316 208 I HN 0.965 nan 8.210 nan 0.000 0.454 209 G N 5.083 113.890 108.800 0.011 0.000 2.642 209 G HA2 -0.048 3.910 3.960 -0.003 0.000 0.231 209 G HA3 -0.048 3.910 3.960 -0.003 0.000 0.231 209 G C 0.108 175.008 174.900 -0.000 0.000 1.338 209 G CA -0.275 44.827 45.100 0.004 0.000 0.883 209 G HN 0.958 nan 8.290 nan 0.000 0.570 210 G N -1.678 107.119 108.800 -0.006 0.000 2.782 210 G HA2 0.664 4.623 3.960 -0.003 0.000 0.201 210 G HA3 0.664 4.623 3.960 -0.003 0.000 0.201 210 G C -0.635 174.243 174.900 -0.036 0.000 1.374 210 G CA -0.514 44.576 45.100 -0.017 0.000 1.039 210 G HN 0.918 nan 8.290 nan 0.000 0.576 211 L N 0.462 121.652 121.223 -0.055 0.000 2.305 211 L HA 0.390 4.728 4.340 -0.003 0.000 0.281 211 L C 1.487 178.293 176.870 -0.108 0.000 1.085 211 L CA -0.042 54.739 54.840 -0.098 0.000 0.813 211 L CB 1.414 43.405 42.059 -0.112 0.000 1.157 211 L HN 0.422 nan 8.230 nan 0.000 0.436 212 I N 1.548 122.008 120.570 -0.183 0.000 2.761 212 I HA -0.061 4.108 4.170 -0.003 0.000 0.261 212 I C 0.291 176.242 176.117 -0.278 0.000 1.198 212 I CA 0.637 61.804 61.300 -0.222 0.000 1.482 212 I CB -0.015 37.722 38.000 -0.438 0.000 1.100 212 I HN 0.742 nan 8.210 nan 0.000 0.445 213 D N -1.236 118.948 120.400 -0.361 0.000 2.768 213 D HA 0.218 4.857 4.640 -0.003 0.000 0.327 213 D C -0.955 175.193 176.300 -0.254 0.000 1.302 213 D CA -0.525 53.283 54.000 -0.320 0.000 0.897 213 D CB 1.719 42.164 40.800 -0.592 0.000 1.420 213 D HN -0.223 nan 8.370 nan 0.000 0.494 214 S N -1.127 114.451 115.700 -0.204 0.000 2.557 214 S HA 0.709 5.177 4.470 -0.003 0.000 0.291 214 S C -1.124 173.362 174.600 -0.190 0.000 1.116 214 S CA -0.607 57.484 58.200 -0.183 0.000 0.992 214 S CB 0.496 63.617 63.200 -0.131 0.000 1.028 214 S HN 0.703 nan 8.310 nan 0.000 0.484 215 K N 2.054 122.319 120.400 -0.226 0.000 2.454 215 K HA 0.859 5.177 4.320 -0.003 0.000 0.279 215 K C -0.325 176.098 176.600 -0.295 0.000 1.020 215 K CA -1.218 54.928 56.287 -0.236 0.000 0.850 215 K CB 0.604 32.962 32.500 -0.237 0.000 1.529 215 K HN 0.674 nan 8.250 nan 0.000 0.390 216 G N -0.415 108.196 108.800 -0.315 0.000 2.695 216 G HA2 0.500 4.458 3.960 -0.003 0.000 0.290 216 G HA3 0.500 4.458 3.960 -0.003 0.000 0.290 216 G C -1.930 172.753 174.900 -0.361 0.000 1.410 216 G CA -0.889 43.980 45.100 -0.385 0.000 0.844 216 G HN 0.423 nan 8.290 nan 0.000 0.478 217 Y N -0.237 119.755 120.300 -0.513 0.000 2.330 217 Y HA 0.576 5.125 4.550 -0.002 0.000 0.336 217 Y C 0.912 176.270 175.900 -0.904 0.000 1.036 217 Y CA -0.588 57.106 58.100 -0.676 0.000 1.125 217 Y CB 2.332 40.263 38.460 -0.881 0.000 1.194 217 Y HN 0.725 nan 8.280 nan 0.000 0.469 218 G N 1.448 110.150 108.800 -0.162 0.000 2.642 218 G HA2 0.503 4.461 3.960 -0.003 0.000 0.293 218 G HA3 0.503 4.461 3.960 -0.003 0.000 0.293 218 G C -1.674 173.508 174.900 0.471 0.000 1.341 218 G CA -0.732 44.451 45.100 0.138 0.000 0.916 218 G HN 0.409 nan 8.290 nan 0.000 0.474 219 V N 0.524 120.715 119.914 0.462 0.000 2.555 219 V HA 0.539 4.657 4.120 -0.003 0.000 0.286 219 V C 1.179 177.339 176.094 0.111 0.000 1.044 219 V CA 0.295 62.758 62.300 0.272 0.000 1.026 219 V CB 1.066 32.987 31.823 0.163 0.000 0.981 219 V HN 0.922 nan 8.190 nan 0.000 0.480 220 G N 3.234 112.004 108.800 -0.051 0.000 2.389 220 G HA2 0.678 4.637 3.960 -0.003 0.000 0.317 220 G HA3 0.678 4.637 3.960 -0.003 0.000 0.317 220 G C -0.201 174.537 174.900 -0.269 0.000 1.137 220 G CA 0.005 44.899 45.100 -0.344 0.000 0.870 220 G HN 0.875 nan 8.290 nan 0.000 0.496 221 T N -0.572 113.796 114.554 -0.308 0.000 2.864 221 T HA 0.694 5.042 4.350 -0.003 0.000 0.299 221 T C -3.184 171.378 174.700 -0.230 0.000 1.166 221 T CA -1.806 60.160 62.100 -0.222 0.000 1.007 221 T CB 2.328 71.114 68.868 -0.137 0.000 1.219 221 T HN 0.244 nan 8.240 nan 0.000 0.506 222 P HA 0.160 nan 4.420 nan 0.000 0.269 222 P C -0.043 177.190 177.300 -0.112 0.000 1.215 222 P CA -0.482 62.528 63.100 -0.149 0.000 0.780 222 P CB 0.277 31.826 31.700 -0.251 0.000 0.898 223 M N 2.384 121.936 119.600 -0.080 0.000 2.248 223 M HA 0.225 4.703 4.480 -0.003 0.000 0.345 223 M C 1.161 177.445 176.300 -0.027 0.000 1.243 223 M CA 1.760 57.018 55.300 -0.069 0.000 1.090 223 M CB -0.749 31.812 32.600 -0.066 0.000 1.683 223 M HN 0.734 nan 8.290 nan 0.000 0.450 224 G N 2.523 111.303 108.800 -0.034 0.000 2.176 224 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.253 224 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.253 224 G C 0.208 175.088 174.900 -0.034 0.000 0.979 224 G CA 0.420 45.507 45.100 -0.022 0.000 0.641 224 G HN 0.929 nan 8.290 nan 0.000 0.530 225 S N 1.615 117.286 115.700 -0.048 0.000 2.537 225 S HA 0.422 4.890 4.470 -0.003 0.000 0.286 225 S C 0.180 174.748 174.600 -0.054 0.000 1.299 225 S CA -0.098 58.072 58.200 -0.049 0.000 1.067 225 S CB 1.153 64.331 63.200 -0.036 0.000 0.864 225 S HN 0.264 nan 8.310 nan 0.000 0.494 226 P HA -0.036 nan 4.420 nan 0.000 0.233 226 P C 0.439 177.612 177.300 -0.212 0.000 1.167 226 P CA 0.819 63.810 63.100 -0.180 0.000 0.770 226 P CB -0.036 31.508 31.700 -0.260 0.000 0.837 227 Y N 0.192 120.444 120.300 -0.080 0.000 2.395 227 Y HA 0.015 4.563 4.550 -0.003 0.000 0.293 227 Y C 2.873 178.741 175.900 -0.053 0.000 1.123 227 Y CA 0.592 58.644 58.100 -0.081 0.000 1.227 227 Y CB -0.645 37.723 38.460 -0.153 0.000 1.012 227 Y HN -0.175 nan 8.280 nan 0.000 0.552 228 R N 1.021 121.571 120.500 0.084 0.000 2.096 228 R HA -0.193 4.145 4.340 -0.003 0.000 0.240 228 R C 1.099 177.435 176.300 0.060 0.000 1.139 228 R CA 2.181 58.314 56.100 0.054 0.000 0.952 228 R CB -0.556 29.753 30.300 0.016 0.000 0.854 228 R HN 0.324 nan 8.270 nan 0.000 0.436 229 D N 0.275 120.698 120.400 0.038 0.000 2.183 229 D HA -0.090 4.549 4.640 -0.003 0.000 0.203 229 D C 1.889 178.221 176.300 0.052 0.000 0.969 229 D CA 0.988 55.011 54.000 0.038 0.000 0.842 229 D CB 0.013 40.822 40.800 0.016 0.000 0.957 229 D HN 0.335 nan 8.370 nan 0.000 0.484 230 K N 0.409 120.845 120.400 0.060 0.000 2.057 230 K HA -0.008 4.310 4.320 -0.003 0.000 0.206 230 K C 2.285 178.954 176.600 0.115 0.000 1.050 230 K CA 0.614 56.953 56.287 0.085 0.000 0.935 230 K CB 0.054 32.617 32.500 0.106 0.000 0.715 230 K HN 0.149 nan 8.250 nan 0.000 0.439 231 I N 1.014 121.663 120.570 0.132 0.000 2.315 231 I HA -0.242 3.926 4.170 -0.003 0.000 0.248 231 I C 2.136 178.321 176.117 0.114 0.000 1.117 231 I CA 1.129 62.506 61.300 0.129 0.000 1.404 231 I CB -0.423 37.646 38.000 0.114 0.000 1.071 231 I HN 0.187 nan 8.210 nan 0.000 0.419 232 T N 1.210 115.826 114.554 0.103 0.000 2.746 232 T HA -0.115 4.234 4.350 -0.003 0.000 0.267 232 T C 1.921 176.672 174.700 0.085 0.000 1.039 232 T CA 1.322 63.481 62.100 0.099 0.000 1.142 232 T CB -0.186 68.731 68.868 0.082 0.000 0.866 232 T HN 0.243 nan 8.240 nan 0.000 0.444 233 I N 1.140 121.754 120.570 0.074 0.000 2.226 233 I HA -0.185 3.983 4.170 -0.003 0.000 0.245 233 I C 2.866 179.022 176.117 0.065 0.000 1.100 233 I CA 1.114 62.452 61.300 0.062 0.000 1.374 233 I CB -0.443 37.589 38.000 0.053 0.000 1.057 233 I HN 0.195 nan 8.210 nan 0.000 0.413 234 A N 1.007 123.872 122.820 0.075 0.000 1.898 234 A HA -0.151 4.167 4.320 -0.003 0.000 0.216 234 A C 2.290 179.915 177.584 0.068 0.000 1.181 234 A CA 1.394 53.470 52.037 0.066 0.000 0.620 234 A CB -0.739 18.305 19.000 0.073 0.000 0.819 234 A HN 0.364 nan 8.150 nan 0.000 0.442 235 I N -0.212 120.413 120.570 0.091 0.000 2.226 235 I HA -0.247 3.921 4.170 -0.003 0.000 0.245 235 I C 2.296 178.478 176.117 0.108 0.000 1.100 235 I CA 1.080 62.450 61.300 0.117 0.000 1.374 235 I CB -0.335 37.774 38.000 0.182 0.000 1.057 235 I HN 0.287 nan 8.210 nan 0.000 0.413 236 L N 0.132 121.410 121.223 0.092 0.000 2.131 236 L HA -0.242 4.096 4.340 -0.003 0.000 0.210 236 L C 2.651 179.558 176.870 0.063 0.000 1.092 236 L CA 1.334 56.219 54.840 0.075 0.000 0.759 236 L CB -0.621 41.474 42.059 0.061 0.000 0.903 236 L HN 0.396 nan 8.230 nan 0.000 0.435 237 Q N 0.604 120.438 119.800 0.057 0.000 2.079 237 Q HA -0.176 4.162 4.340 -0.003 0.000 0.200 237 Q C 2.379 178.408 176.000 0.048 0.000 0.974 237 Q CA 1.272 57.102 55.803 0.046 0.000 0.840 237 Q CB 0.017 28.779 28.738 0.039 0.000 0.898 237 Q HN 0.503 nan 8.270 nan 0.000 0.430 238 L N 0.562 121.817 121.223 0.055 0.000 2.131 238 L HA -0.204 4.134 4.340 -0.003 0.000 0.210 238 L C 2.637 179.553 176.870 0.078 0.000 1.092 238 L CA 1.111 55.985 54.840 0.056 0.000 0.759 238 L CB -0.352 41.736 42.059 0.048 0.000 0.903 238 L HN 0.313 nan 8.230 nan 0.000 0.435 239 Q N 0.769 120.623 119.800 0.090 0.000 1.993 239 Q HA -0.222 4.116 4.340 -0.003 0.000 0.202 239 Q C 1.974 178.017 176.000 0.071 0.000 0.984 239 Q CA 1.879 57.740 55.803 0.098 0.000 0.837 239 Q CB -0.109 28.687 28.738 0.096 0.000 0.902 239 Q HN 0.447 nan 8.270 nan 0.000 0.423 240 E N 0.193 120.425 120.200 0.054 0.000 2.070 240 E HA -0.228 4.120 4.350 -0.003 0.000 0.197 240 E C 1.825 178.446 176.600 0.034 0.000 1.004 240 E CA 1.472 57.895 56.400 0.038 0.000 0.805 240 E CB -0.176 29.543 29.700 0.031 0.000 0.744 240 E HN 0.533 nan 8.360 nan 0.000 0.451 241 E N -0.504 119.719 120.200 0.039 0.000 2.478 241 E HA -0.035 4.313 4.350 -0.003 0.000 0.198 241 E C 1.120 177.747 176.600 0.045 0.000 1.046 241 E CA 0.328 56.750 56.400 0.036 0.000 0.870 241 E CB 0.084 29.805 29.700 0.035 0.000 0.818 241 E HN 0.439 nan 8.360 nan 0.000 0.527 242 G N 1.853 110.689 108.800 0.060 0.000 2.159 242 G HA2 -0.382 3.576 3.960 -0.003 0.000 0.256 242 G HA3 -0.382 3.576 3.960 -0.003 0.000 0.256 242 G C 1.073 176.051 174.900 0.129 0.000 0.977 242 G CA 0.799 45.950 45.100 0.085 0.000 0.652 242 G HN 0.210 nan 8.290 nan 0.000 0.531 243 K N 0.568 121.029 120.400 0.100 0.000 2.097 243 K HA 0.198 4.516 4.320 -0.003 0.000 0.205 243 K C 2.518 179.190 176.600 0.120 0.000 1.050 243 K CA 1.769 58.111 56.287 0.093 0.000 0.938 243 K CB -0.476 32.057 32.500 0.055 0.000 0.718 243 K HN 0.481 nan 8.250 nan 0.000 0.442 244 L N -0.037 121.273 121.223 0.146 0.000 2.083 244 L HA -0.199 4.140 4.340 -0.003 0.000 0.209 244 L C 2.682 179.706 176.870 0.256 0.000 1.083 244 L CA 1.589 56.554 54.840 0.207 0.000 0.752 244 L CB -0.719 41.487 42.059 0.246 0.000 0.899 244 L HN 0.454 nan 8.230 nan 0.000 0.433 245 H N 0.296 119.447 119.070 0.135 0.000 2.357 245 H HA -0.210 4.345 4.556 -0.003 0.000 0.301 245 H C 2.264 177.668 175.328 0.126 0.000 1.082 245 H CA 1.893 58.006 56.048 0.108 0.000 1.342 245 H CB 0.084 29.884 29.762 0.064 0.000 1.389 245 H HN 0.285 nan 8.280 nan 0.000 0.511 246 M N -0.069 119.644 119.600 0.188 0.000 2.117 246 M HA -0.175 4.303 4.480 -0.003 0.000 0.262 246 M C 2.280 178.658 176.300 0.129 0.000 1.065 246 M CA 1.572 56.953 55.300 0.136 0.000 1.114 246 M CB -0.003 32.675 32.600 0.129 0.000 1.361 246 M HN 0.257 nan 8.290 nan 0.000 0.408 247 M N -0.216 119.496 119.600 0.186 0.000 2.132 247 M HA -0.203 4.276 4.480 -0.003 0.000 0.263 247 M C 2.119 178.769 176.300 0.583 0.000 1.065 247 M CA 1.625 57.110 55.300 0.308 0.000 1.122 247 M CB -0.397 32.257 32.600 0.090 0.000 1.365 247 M HN 0.129 nan 8.290 nan 0.000 0.411 248 K N 0.747 121.428 120.400 0.469 0.000 2.026 248 K HA -0.157 4.162 4.320 -0.003 0.000 0.208 248 K C 1.738 178.511 176.600 0.288 0.000 1.048 248 K CA 1.534 57.998 56.287 0.295 0.000 0.929 248 K CB -0.197 32.211 32.500 -0.153 0.000 0.713 248 K HN 0.143 nan 8.250 nan 0.000 0.439 249 E N 0.886 121.125 120.200 0.065 0.000 2.077 249 E HA -0.206 4.142 4.350 -0.003 0.000 0.193 249 E C 1.911 178.593 176.600 0.135 0.000 0.989 249 E CA 1.152 57.589 56.400 0.061 0.000 0.800 249 E CB -0.211 29.468 29.700 -0.036 0.000 0.746 249 E HN 0.470 nan 8.360 nan 0.000 0.452 250 K N -0.236 120.227 120.400 0.105 0.000 2.026 250 K HA -0.167 4.151 4.320 -0.003 0.000 0.208 250 K C 1.801 178.291 176.600 -0.184 0.000 1.048 250 K CA 1.488 57.722 56.287 -0.089 0.000 0.929 250 K CB -0.181 32.199 32.500 -0.200 0.000 0.713 250 K HN 0.107 nan 8.250 nan 0.000 0.439 251 W N -1.013 120.463 121.300 0.293 0.000 2.863 251 W HA 0.068 4.726 4.660 -0.003 0.000 0.258 251 W C 1.690 178.299 176.519 0.150 0.000 1.298 251 W CA -0.456 57.003 57.345 0.191 0.000 1.451 251 W CB 0.116 29.665 29.460 0.148 0.000 1.107 251 W HN 0.187 nan 8.180 nan 0.000 0.641 252 W N -0.098 121.358 121.300 0.260 0.000 2.907 252 W HA 0.218 4.877 4.660 -0.002 0.000 0.271 252 W C 1.139 177.745 176.519 0.146 0.000 1.253 252 W CA 0.161 57.668 57.345 0.270 0.000 1.501 252 W CB -0.005 29.560 29.460 0.175 0.000 1.047 252 W HN -0.336 nan 8.180 nan 0.000 0.610 253 R N 0.000 120.664 120.500 0.274 0.000 2.786 253 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 253 R CA 0.000 56.178 56.100 0.130 0.000 0.921 253 R CB 0.000 30.340 30.300 0.066 0.000 0.687 253 R HN 0.000 nan 8.270 nan 0.000 0.535