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 3lg2_1_B DATA FIRST_RESID 3 DATA SEQUENCE SLTPRCIIVR HGQTEWSKSG QYTGLTDLPL TPYGEGQXLR TGESVFRNNQ DATA SEQUENCE FLNPDNITYI FTSPRLRARQ TVDLVLKPLS DEQRAKIRVV VDDDLREWEY DATA SEQUENCE GDYEGXLTRE IIELRKSRGL DKERPWNIWR DGCENGETTQ QIGLRLSRAI DATA SEQUENCE ARIQNLHRKH QSEGRASDIX VFAHGHALRY FAAIWFGLGV QKKCETIEEI DATA SEQUENCE QNVKSYDDDT VPYVKLESYR HLVDNPCFLL DAGGIGVLSY AHHNIDEPAL DATA SEQUENCE ELAGPFVSPP EEESQHGDV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.608 174.600 0.013 0.000 1.055 3 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 3 S CB 0.000 63.200 63.200 0.000 0.000 0.593 4 L N 3.347 124.593 121.223 0.038 0.000 2.439 4 L HA 0.359 4.694 4.340 -0.008 0.000 0.269 4 L C 0.760 177.688 176.870 0.097 0.000 1.179 4 L CA -0.290 54.589 54.840 0.065 0.000 0.828 4 L CB 0.836 42.926 42.059 0.051 0.000 1.106 4 L HN 0.744 nan 8.230 nan 0.000 0.467 5 T N 3.193 117.835 114.554 0.146 0.000 2.834 5 T HA 0.173 4.518 4.350 -0.008 0.000 0.298 5 T C -2.227 172.525 174.700 0.087 0.000 0.966 5 T CA -0.944 61.253 62.100 0.163 0.000 1.141 5 T CB 0.461 69.440 68.868 0.184 0.000 0.905 5 T HN 0.328 nan 8.240 nan 0.000 0.535 6 P HA 0.244 nan 4.420 nan 0.000 0.267 6 P C -0.218 177.027 177.300 -0.093 0.000 1.200 6 P CA -0.206 62.825 63.100 -0.115 0.000 0.772 6 P CB 0.564 32.028 31.700 -0.393 0.000 0.855 7 R N 0.981 121.414 120.500 -0.113 0.000 2.725 7 R HA 0.642 4.977 4.340 -0.008 0.000 0.277 7 R C -1.244 175.154 176.300 0.162 0.000 0.987 7 R CA -0.780 55.306 56.100 -0.024 0.000 0.901 7 R CB 1.693 31.953 30.300 -0.066 0.000 1.207 7 R HN 0.456 nan 8.270 nan 0.000 0.463 8 C N 3.916 123.259 119.300 0.071 0.000 2.298 8 C HA 0.600 5.055 4.460 -0.008 0.000 0.323 8 C C -0.258 174.607 174.990 -0.208 0.000 1.284 8 C CA -0.486 58.539 59.018 0.012 0.000 1.577 8 C CB -0.644 27.039 27.740 -0.096 0.000 2.249 8 C HN 0.767 nan 8.230 nan 0.000 0.497 9 I N 8.320 128.796 120.570 -0.157 0.000 2.354 9 I HA 0.360 4.525 4.170 -0.008 0.000 0.286 9 I C 0.231 176.172 176.117 -0.294 0.000 1.007 9 I CA -0.252 60.927 61.300 -0.201 0.000 1.167 9 I CB 0.883 38.788 38.000 -0.158 0.000 1.320 9 I HN 0.650 nan 8.210 nan 0.000 0.458 10 I N 5.124 125.498 120.570 -0.327 0.000 2.392 10 I HA 0.728 4.893 4.170 -0.008 0.000 0.295 10 I C -0.829 175.070 176.117 -0.363 0.000 0.985 10 I CA -0.717 60.345 61.300 -0.397 0.000 1.221 10 I CB 1.754 39.508 38.000 -0.410 0.000 1.366 10 I HN 0.127 nan 8.210 nan 0.000 0.467 11 V N 5.520 125.181 119.914 -0.422 0.000 2.623 11 V HA 0.457 4.572 4.120 -0.008 0.000 0.304 11 V C -0.028 175.951 176.094 -0.193 0.000 1.054 11 V CA -0.628 61.469 62.300 -0.339 0.000 0.882 11 V CB 1.740 33.231 31.823 -0.552 0.000 1.002 11 V HN 0.801 nan 8.190 nan 0.000 0.424 12 R N 2.165 122.586 120.500 -0.132 0.000 2.441 12 R HA 0.383 4.718 4.340 -0.008 0.000 0.284 12 R C 0.146 176.395 176.300 -0.084 0.000 1.070 12 R CA -0.551 55.478 56.100 -0.119 0.000 1.047 12 R CB 0.669 30.873 30.300 -0.159 0.000 1.016 12 R HN 1.004 nan 8.270 nan 0.000 0.477 13 H N 0.772 119.862 119.070 0.033 0.000 2.913 13 H HA 0.199 4.751 4.556 -0.006 0.000 0.365 13 H C 0.675 176.052 175.328 0.081 0.000 1.155 13 H CA -0.102 55.988 56.048 0.071 0.000 1.417 13 H CB 0.246 30.039 29.762 0.052 0.000 1.386 13 H HN 0.732 nan 8.280 nan 0.000 0.614 14 G N 0.498 109.400 108.800 0.170 0.000 2.794 14 G HA2 -0.054 3.901 3.960 -0.008 0.000 0.249 14 G HA3 -0.054 3.901 3.960 -0.008 0.000 0.249 14 G C -0.425 174.598 174.900 0.205 0.000 1.236 14 G CA -0.573 44.608 45.100 0.135 0.000 0.880 14 G HN 0.945 nan 8.290 nan 0.000 0.586 15 Q N -0.543 119.365 119.800 0.180 0.000 2.330 15 Q HA 0.242 4.577 4.340 -0.008 0.000 0.279 15 Q C 0.477 176.607 176.000 0.218 0.000 1.024 15 Q CA 0.288 56.208 55.803 0.195 0.000 0.900 15 Q CB 0.340 29.206 28.738 0.212 0.000 1.221 15 Q HN 0.637 nan 8.270 nan 0.000 0.396 16 T N -0.159 114.532 114.554 0.228 0.000 2.938 16 T HA 0.225 4.570 4.350 -0.008 0.000 0.285 16 T C 0.788 175.585 174.700 0.161 0.000 1.028 16 T CA -0.611 61.590 62.100 0.169 0.000 1.005 16 T CB 1.347 70.302 68.868 0.143 0.000 1.157 16 T HN 0.734 nan 8.240 nan 0.000 0.550 17 E N -0.176 120.108 120.200 0.139 0.000 2.058 17 E HA -0.103 4.242 4.350 -0.008 0.000 0.194 17 E C 1.298 178.079 176.600 0.301 0.000 0.997 17 E CA 1.797 58.309 56.400 0.186 0.000 0.801 17 E CB -0.114 29.695 29.700 0.182 0.000 0.746 17 E HN 0.738 nan 8.360 nan 0.000 0.450 18 W N 0.420 121.755 121.300 0.058 0.000 2.388 18 W HA -0.097 4.557 4.660 -0.010 0.000 0.294 18 W C 2.855 179.401 176.519 0.045 0.000 1.212 18 W CA 1.413 58.788 57.345 0.050 0.000 1.271 18 W CB -1.294 28.201 29.460 0.059 0.000 1.126 18 W HN 0.199 nan 8.180 nan 0.000 0.535 19 S N 0.333 116.217 115.700 0.307 0.000 2.383 19 S HA -0.224 4.241 4.470 -0.008 0.000 0.227 19 S C 1.930 176.593 174.600 0.106 0.000 1.026 19 S CA 1.532 59.850 58.200 0.197 0.000 0.981 19 S CB -0.518 62.820 63.200 0.231 0.000 0.818 19 S HN 0.342 nan 8.310 nan 0.000 0.472 20 K N 1.244 121.707 120.400 0.104 0.000 2.209 20 K HA -0.073 4.242 4.320 -0.008 0.000 0.204 20 K C 1.862 178.476 176.600 0.025 0.000 1.048 20 K CA 1.617 57.929 56.287 0.042 0.000 0.940 20 K CB -0.334 32.184 32.500 0.030 0.000 0.729 20 K HN 0.618 nan 8.250 nan 0.000 0.451 21 S N -1.565 114.164 115.700 0.048 0.000 2.540 21 S HA 0.213 4.678 4.470 -0.008 0.000 0.218 21 S C 1.092 175.687 174.600 -0.008 0.000 0.977 21 S CA 0.246 58.455 58.200 0.015 0.000 0.918 21 S CB 0.639 63.850 63.200 0.019 0.000 0.806 21 S HN 0.500 nan 8.310 nan 0.000 0.496 22 G N 0.733 109.531 108.800 -0.004 0.000 2.141 22 G HA2 -0.235 3.720 3.960 -0.008 0.000 0.242 22 G HA3 -0.235 3.720 3.960 -0.008 0.000 0.242 22 G C -0.210 174.664 174.900 -0.045 0.000 0.982 22 G CA -0.038 45.042 45.100 -0.034 0.000 0.662 22 G HN 0.594 nan 8.290 nan 0.000 0.527 23 Q N -0.637 119.147 119.800 -0.028 0.000 2.299 23 Q HA 0.499 4.834 4.340 -0.008 0.000 0.246 23 Q C -0.451 175.565 176.000 0.026 0.000 0.935 23 Q CA -0.644 55.131 55.803 -0.046 0.000 0.887 23 Q CB 0.674 29.220 28.738 -0.320 0.000 1.223 23 Q HN 0.340 nan 8.270 nan 0.000 0.439 24 Y N 1.213 121.391 120.300 -0.204 0.000 2.531 24 Y HA 0.102 4.648 4.550 -0.007 0.000 0.347 24 Y C 0.178 176.055 175.900 -0.040 0.000 1.024 24 Y CA -0.267 57.594 58.100 -0.399 0.000 1.306 24 Y CB 0.458 38.397 38.460 -0.868 0.000 1.149 24 Y HN 0.361 nan 8.280 nan 0.000 0.527 25 T N 2.627 117.373 114.554 0.319 0.000 2.770 25 T HA 0.505 4.850 4.350 -0.008 0.000 0.297 25 T C 0.881 175.907 174.700 0.543 0.000 0.997 25 T CA -0.518 61.899 62.100 0.528 0.000 0.949 25 T CB 1.277 70.367 68.868 0.370 0.000 0.941 25 T HN 0.856 nan 8.240 nan 0.000 0.457 26 G N 1.590 110.747 108.800 0.595 0.000 2.754 26 G HA2 0.298 4.253 3.960 -0.008 0.000 0.210 26 G HA3 0.298 4.253 3.960 -0.008 0.000 0.210 26 G C 0.910 175.871 174.900 0.102 0.000 2.092 26 G CA -0.604 44.731 45.100 0.391 0.000 0.766 26 G HN 0.587 nan 8.290 nan 0.000 0.745 27 L N 1.552 122.836 121.223 0.101 0.000 2.465 27 L HA 0.137 4.472 4.340 -0.008 0.000 0.224 27 L C 1.040 177.913 176.870 0.004 0.000 1.145 27 L CA 0.354 55.214 54.840 0.034 0.000 0.834 27 L CB -0.647 41.437 42.059 0.042 0.000 0.944 27 L HN 0.082 nan 8.230 nan 0.000 0.451 28 T N 0.065 114.619 114.554 0.001 0.000 2.871 28 T HA -0.076 4.269 4.350 -0.008 0.000 0.296 28 T C 0.403 174.989 174.700 -0.190 0.000 0.998 28 T CA 0.095 62.114 62.100 -0.136 0.000 1.162 28 T CB 0.461 69.119 68.868 -0.350 0.000 0.947 28 T HN 0.009 nan 8.240 nan 0.000 0.536 29 D N 3.585 123.888 120.400 -0.160 0.000 3.134 29 D HA 0.204 4.839 4.640 -0.008 0.000 0.248 29 D C 0.267 176.472 176.300 -0.159 0.000 1.273 29 D CA -0.297 53.627 54.000 -0.127 0.000 0.904 29 D CB -0.499 40.260 40.800 -0.069 0.000 1.089 29 D HN 0.464 nan 8.370 nan 0.000 0.478 30 L N 1.586 122.664 121.223 -0.242 0.000 2.483 30 L HA 0.220 4.555 4.340 -0.008 0.000 0.276 30 L C -1.648 175.144 176.870 -0.129 0.000 1.213 30 L CA -1.268 53.431 54.840 -0.235 0.000 0.843 30 L CB 0.120 41.973 42.059 -0.343 0.000 1.107 30 L HN 0.127 nan 8.230 nan 0.000 0.487 31 P HA 0.168 nan 4.420 nan 0.000 0.279 31 P C -0.607 176.695 177.300 0.002 0.000 1.252 31 P CA -0.651 62.428 63.100 -0.036 0.000 0.811 31 P CB 0.848 32.535 31.700 -0.023 0.000 1.035 32 L N 1.291 122.533 121.223 0.032 0.000 2.525 32 L HA 0.045 4.380 4.340 -0.008 0.000 0.278 32 L C 1.512 178.426 176.870 0.072 0.000 1.218 32 L CA 0.373 55.259 54.840 0.076 0.000 0.878 32 L CB -0.153 41.951 42.059 0.075 0.000 1.127 32 L HN 0.537 nan 8.230 nan 0.000 0.492 33 T N 0.362 114.978 114.554 0.104 0.000 2.860 33 T HA 0.135 4.480 4.350 -0.008 0.000 0.299 33 T C -1.723 173.043 174.700 0.109 0.000 1.045 33 T CA -1.553 60.611 62.100 0.106 0.000 1.071 33 T CB 1.031 69.979 68.868 0.134 0.000 0.985 33 T HN 0.371 nan 8.240 nan 0.000 0.537 34 P HA -0.175 nan 4.420 nan 0.000 0.215 34 P C 1.219 178.580 177.300 0.101 0.000 1.163 34 P CA 1.288 64.437 63.100 0.082 0.000 0.894 34 P CB -0.244 31.503 31.700 0.078 0.000 0.791 35 Y N 0.355 120.673 120.300 0.030 0.000 2.207 35 Y HA -0.193 4.354 4.550 -0.004 0.000 0.287 35 Y C 2.406 178.326 175.900 0.032 0.000 1.156 35 Y CA 2.047 60.164 58.100 0.028 0.000 1.182 35 Y CB -1.008 37.468 38.460 0.028 0.000 0.979 35 Y HN -0.114 nan 8.280 nan 0.000 0.521 36 G N -0.260 108.676 108.800 0.228 0.000 2.422 36 G HA2 -0.252 3.703 3.960 -0.008 0.000 0.218 36 G HA3 -0.252 3.703 3.960 -0.008 0.000 0.218 36 G C 1.423 176.341 174.900 0.030 0.000 1.146 36 G CA 1.060 46.249 45.100 0.149 0.000 0.769 36 G HN 0.521 nan 8.290 nan 0.000 0.547 37 E N 0.147 120.358 120.200 0.018 0.000 2.017 37 E HA -0.072 4.273 4.350 -0.008 0.000 0.193 37 E C 2.837 179.407 176.600 -0.049 0.000 0.997 37 E CA 0.731 57.129 56.400 -0.003 0.000 0.804 37 E CB -0.501 29.201 29.700 0.004 0.000 0.757 37 E HN 0.362 nan 8.360 nan 0.000 0.448 38 G N 1.421 110.161 108.800 -0.100 0.000 2.469 38 G HA2 -0.292 3.663 3.960 -0.008 0.000 0.220 38 G HA3 -0.292 3.663 3.960 -0.008 0.000 0.220 38 G C 1.003 175.795 174.900 -0.180 0.000 1.136 38 G CA 0.378 45.393 45.100 -0.142 0.000 0.759 38 G HN 0.176 nan 8.290 nan 0.000 0.562 42 R N 0.198 120.690 120.500 -0.013 0.000 2.115 42 R HA -0.053 4.282 4.340 -0.008 0.000 0.230 42 R C 1.753 178.054 176.300 0.002 0.000 1.111 42 R CA 1.875 57.968 56.100 -0.012 0.000 0.976 42 R CB -0.450 29.824 30.300 -0.043 0.000 0.870 42 R HN 0.327 nan 8.270 nan 0.000 0.445 43 T N 0.205 114.760 114.554 0.003 0.000 2.674 43 T HA -0.130 4.216 4.350 -0.008 0.000 0.265 43 T C 2.009 176.730 174.700 0.035 0.000 1.039 43 T CA 1.575 63.677 62.100 0.003 0.000 1.150 43 T CB -0.593 68.281 68.868 0.011 0.000 0.864 43 T HN 0.534 nan 8.240 nan 0.000 0.427 44 G N 0.910 109.771 108.800 0.101 0.000 2.421 44 G HA2 -0.200 3.755 3.960 -0.008 0.000 0.216 44 G HA3 -0.200 3.755 3.960 -0.008 0.000 0.216 44 G C 1.460 176.511 174.900 0.253 0.000 1.171 44 G CA 0.899 46.129 45.100 0.217 0.000 0.775 44 G HN 0.494 nan 8.290 nan 0.000 0.543 45 E N 0.111 120.408 120.200 0.163 0.000 2.070 45 E HA -0.166 4.179 4.350 -0.008 0.000 0.197 45 E C 2.747 179.416 176.600 0.115 0.000 1.004 45 E CA 1.513 57.997 56.400 0.139 0.000 0.805 45 E CB -0.155 29.590 29.700 0.074 0.000 0.744 45 E HN 0.434 nan 8.360 nan 0.000 0.451 46 S N -0.165 115.567 115.700 0.053 0.000 2.406 46 S HA -0.097 4.369 4.470 -0.008 0.000 0.228 46 S C 2.045 176.644 174.600 -0.001 0.000 1.020 46 S CA 1.041 59.250 58.200 0.016 0.000 0.965 46 S CB -0.054 63.129 63.200 -0.027 0.000 0.798 46 S HN 0.242 nan 8.310 nan 0.000 0.488 47 V N -1.940 117.946 119.914 -0.047 0.000 3.306 47 V HA 0.316 4.431 4.120 -0.008 0.000 0.264 47 V C 1.494 177.494 176.094 -0.157 0.000 1.149 47 V CA 0.886 63.134 62.300 -0.087 0.000 1.143 47 V CB -1.066 30.677 31.823 -0.132 0.000 0.767 47 V HN 0.429 nan 8.190 nan 0.000 0.476 48 F N 0.187 120.216 119.950 0.133 0.000 2.704 48 F HA 0.470 4.993 4.527 -0.007 0.000 0.304 48 F C 1.433 177.282 175.800 0.082 0.000 1.094 48 F CA -1.113 56.948 58.000 0.101 0.000 1.275 48 F CB -0.105 38.937 39.000 0.071 0.000 1.073 48 F HN -0.025 nan 8.300 nan 0.000 0.586 49 R N 2.173 122.805 120.500 0.219 0.000 2.485 49 R HA -0.115 4.220 4.340 -0.008 0.000 0.304 49 R C 0.621 177.005 176.300 0.140 0.000 0.934 49 R CA 0.524 56.713 56.100 0.149 0.000 1.102 49 R CB -0.217 30.145 30.300 0.104 0.000 0.906 49 R HN 0.259 nan 8.270 nan 0.000 0.407 50 N N 2.898 121.664 118.700 0.110 0.000 2.650 50 N HA -0.308 4.428 4.740 -0.008 0.000 0.249 50 N C -0.457 175.109 175.510 0.093 0.000 1.155 50 N CA 1.517 54.616 53.050 0.082 0.000 0.747 50 N CB -0.797 37.722 38.487 0.055 0.000 1.132 50 N HN 0.745 nan 8.380 nan 0.000 0.564 51 N N -1.247 117.537 118.700 0.139 0.000 2.828 51 N HA -0.221 4.514 4.740 -0.008 0.000 0.248 51 N C 1.383 176.964 175.510 0.118 0.000 1.044 51 N CA 1.620 54.751 53.050 0.134 0.000 0.851 51 N CB -1.019 37.519 38.487 0.086 0.000 1.136 51 N HN 0.792 nan 8.380 nan 0.000 0.572 52 Q N -0.689 119.199 119.800 0.147 0.000 2.163 52 Q HA -0.022 4.314 4.340 -0.008 0.000 0.198 52 Q C 1.797 177.957 176.000 0.266 0.000 0.954 52 Q CA 1.019 56.933 55.803 0.184 0.000 0.851 52 Q CB -0.584 28.272 28.738 0.196 0.000 0.928 52 Q HN 0.489 nan 8.270 nan 0.000 0.459 53 F N 1.000 121.010 119.950 0.100 0.000 2.219 53 F HA 0.342 4.866 4.527 -0.005 0.000 0.294 53 F C 0.551 176.350 175.800 -0.002 0.000 1.086 53 F CA 0.380 58.399 58.000 0.032 0.000 1.330 53 F CB 0.494 39.471 39.000 -0.038 0.000 1.047 53 F HN 0.003 nan 8.300 nan 0.000 0.495 54 L N 1.571 122.698 121.223 -0.161 0.000 2.439 54 L HA 0.321 4.656 4.340 -0.008 0.000 0.270 54 L C -1.290 175.629 176.870 0.082 0.000 0.972 54 L CA -0.717 53.989 54.840 -0.225 0.000 0.836 54 L CB 1.225 43.060 42.059 -0.373 0.000 1.255 54 L HN -0.028 nan 8.230 nan 0.000 0.404 55 N N 5.569 124.312 118.700 0.072 0.000 2.425 55 N HA 0.338 5.073 4.740 -0.008 0.000 0.268 55 N C -2.116 173.475 175.510 0.135 0.000 0.991 55 N CA -1.875 51.248 53.050 0.121 0.000 0.931 55 N CB 2.262 40.785 38.487 0.060 0.000 1.130 55 N HN 0.271 nan 8.380 nan 0.000 0.493 56 P HA -0.083 nan 4.420 nan 0.000 0.219 56 P C 0.352 177.668 177.300 0.027 0.000 1.146 56 P CA 1.005 64.150 63.100 0.075 0.000 0.808 56 P CB 0.408 32.065 31.700 -0.071 0.000 0.779 57 D N -0.997 119.413 120.400 0.017 0.000 2.221 57 D HA -0.125 4.510 4.640 -0.008 0.000 0.204 57 D C 1.263 177.567 176.300 0.006 0.000 0.982 57 D CA 0.999 54.999 54.000 0.001 0.000 0.857 57 D CB -0.661 40.139 40.800 -0.000 0.000 0.934 57 D HN 0.218 nan 8.370 nan 0.000 0.475 58 N N 0.197 118.913 118.700 0.027 0.000 2.412 58 N HA 0.065 4.800 4.740 -0.008 0.000 0.184 58 N C 0.495 176.038 175.510 0.056 0.000 1.101 58 N CA 0.029 53.099 53.050 0.033 0.000 0.881 58 N CB 0.754 39.260 38.487 0.032 0.000 0.969 58 N HN 0.290 nan 8.380 nan 0.000 0.459 59 I N 1.415 122.021 120.570 0.060 0.000 2.396 59 I HA 0.025 4.190 4.170 -0.008 0.000 0.289 59 I C 1.457 177.601 176.117 0.045 0.000 1.056 59 I CA 0.000 61.353 61.300 0.087 0.000 1.365 59 I CB 1.102 39.166 38.000 0.107 0.000 1.407 59 I HN 0.047 nan 8.210 nan 0.000 0.509 60 T N 2.753 117.371 114.554 0.106 0.000 3.053 60 T HA 0.128 4.473 4.350 -0.008 0.000 0.236 60 T C 0.209 174.852 174.700 -0.096 0.000 0.996 60 T CA 0.321 62.439 62.100 0.031 0.000 1.185 60 T CB -0.014 68.999 68.868 0.242 0.000 0.892 60 T HN 0.334 nan 8.240 nan 0.000 0.432 61 Y N 0.066 120.429 120.300 0.106 0.000 2.485 61 Y HA 0.705 5.250 4.550 -0.009 0.000 0.345 61 Y C -0.552 175.346 175.900 -0.002 0.000 0.998 61 Y CA -1.656 56.428 58.100 -0.026 0.000 1.059 61 Y CB 1.833 40.233 38.460 -0.100 0.000 1.234 61 Y HN 0.125 nan 8.280 nan 0.000 0.461 62 I N 3.529 124.121 120.570 0.038 0.000 2.410 62 I HA 0.298 4.463 4.170 -0.008 0.000 0.286 62 I C -1.306 174.787 176.117 -0.040 0.000 1.009 62 I CA -0.437 60.944 61.300 0.136 0.000 1.111 62 I CB 0.858 38.962 38.000 0.174 0.000 1.262 62 I HN 0.411 nan 8.210 nan 0.000 0.443 63 F N 3.883 123.956 119.950 0.205 0.000 2.399 63 F HA 0.532 5.054 4.527 -0.009 0.000 0.334 63 F C 0.665 176.571 175.800 0.177 0.000 1.097 63 F CA -0.366 57.715 58.000 0.135 0.000 1.076 63 F CB 1.900 40.931 39.000 0.052 0.000 1.162 63 F HN 0.199 nan 8.300 nan 0.000 0.495 64 T N 1.511 116.237 114.554 0.287 0.000 2.952 64 T HA 0.341 4.686 4.350 -0.008 0.000 0.305 64 T C -0.555 174.242 174.700 0.161 0.000 1.064 64 T CA -0.676 61.543 62.100 0.198 0.000 1.008 64 T CB 1.108 70.021 68.868 0.074 0.000 1.078 64 T HN 0.745 nan 8.240 nan 0.000 0.459 65 S N 5.116 120.892 115.700 0.127 0.000 2.558 65 S HA 0.167 4.632 4.470 -0.008 0.000 0.287 65 S C -1.032 173.645 174.600 0.128 0.000 1.321 65 S CA -0.590 57.698 58.200 0.146 0.000 1.048 65 S CB 0.572 63.869 63.200 0.162 0.000 0.844 65 S HN 0.670 nan 8.310 nan 0.000 0.512 66 P HA -0.055 nan 4.420 nan 0.000 0.223 66 P C 0.118 177.465 177.300 0.077 0.000 1.151 66 P CA 0.510 63.665 63.100 0.092 0.000 0.787 66 P CB 0.007 31.756 31.700 0.082 0.000 0.788 67 R N 0.361 120.934 120.500 0.121 0.000 2.619 67 R HA -0.047 4.288 4.340 -0.008 0.000 0.268 67 R C 1.656 177.974 176.300 0.030 0.000 0.990 67 R CA -0.160 55.993 56.100 0.090 0.000 1.092 67 R CB -0.768 29.650 30.300 0.195 0.000 0.935 67 R HN 0.087 nan 8.270 nan 0.000 0.415 68 L N 5.229 126.449 121.223 -0.006 0.000 1.971 68 L HA -0.267 4.068 4.340 -0.008 0.000 0.215 68 L C 2.461 179.311 176.870 -0.033 0.000 1.072 68 L CA 2.066 56.892 54.840 -0.024 0.000 0.758 68 L CB -0.438 41.599 42.059 -0.037 0.000 0.889 68 L HN 0.696 nan 8.230 nan 0.000 0.433 69 R N -0.241 120.222 120.500 -0.062 0.000 2.133 69 R HA -0.201 4.134 4.340 -0.008 0.000 0.247 69 R C 1.955 178.246 176.300 -0.015 0.000 1.151 69 R CA 1.683 57.738 56.100 -0.075 0.000 0.971 69 R CB -1.298 28.845 30.300 -0.262 0.000 0.866 69 R HN 0.478 nan 8.270 nan 0.000 0.447 70 A N 1.553 124.353 122.820 -0.034 0.000 1.898 70 A HA -0.007 4.308 4.320 -0.008 0.000 0.214 70 A C 2.262 179.827 177.584 -0.031 0.000 1.183 70 A CA 0.790 52.834 52.037 0.011 0.000 0.622 70 A CB -0.266 18.704 19.000 -0.050 0.000 0.824 70 A HN 0.304 nan 8.150 nan 0.000 0.444 71 R N -0.374 120.099 120.500 -0.045 0.000 2.081 71 R HA -0.132 4.203 4.340 -0.008 0.000 0.235 71 R C 2.451 178.692 176.300 -0.099 0.000 1.131 71 R CA 1.589 57.638 56.100 -0.086 0.000 0.960 71 R CB -0.344 29.925 30.300 -0.051 0.000 0.856 71 R HN 0.652 nan 8.270 nan 0.000 0.436 72 Q N -0.300 119.469 119.800 -0.053 0.000 2.096 72 Q HA -0.157 4.178 4.340 -0.008 0.000 0.204 72 Q C 2.000 177.973 176.000 -0.046 0.000 0.982 72 Q CA 2.101 57.881 55.803 -0.039 0.000 0.850 72 Q CB -0.146 28.587 28.738 -0.008 0.000 0.901 72 Q HN 0.376 nan 8.270 nan 0.000 0.422 73 T N 0.649 115.187 114.554 -0.026 0.000 2.746 73 T HA -0.123 4.222 4.350 -0.008 0.000 0.267 73 T C 2.079 176.688 174.700 -0.152 0.000 1.039 73 T CA 1.363 63.465 62.100 0.002 0.000 1.142 73 T CB -0.360 68.590 68.868 0.138 0.000 0.866 73 T HN 0.061 nan 8.240 nan 0.000 0.444 74 V N 2.433 122.087 119.914 -0.433 0.000 2.252 74 V HA -0.246 3.869 4.120 -0.008 0.000 0.249 74 V C 2.427 178.349 176.094 -0.287 0.000 1.056 74 V CA 1.996 63.879 62.300 -0.695 0.000 1.022 74 V CB -0.714 30.724 31.823 -0.642 0.000 0.641 74 V HN 0.410 nan 8.190 nan 0.000 0.445 75 D N 0.101 120.395 120.400 -0.177 0.000 2.104 75 D HA -0.139 4.496 4.640 -0.008 0.000 0.194 75 D C 2.124 178.392 176.300 -0.052 0.000 0.994 75 D CA 1.373 55.314 54.000 -0.099 0.000 0.830 75 D CB -0.343 40.414 40.800 -0.071 0.000 0.959 75 D HN 0.367 nan 8.370 nan 0.000 0.452 76 L N 0.214 121.418 121.223 -0.033 0.000 2.093 76 L HA -0.107 4.228 4.340 -0.008 0.000 0.208 76 L C 2.500 179.404 176.870 0.057 0.000 1.085 76 L CA 0.468 55.313 54.840 0.009 0.000 0.755 76 L CB -0.222 41.845 42.059 0.014 0.000 0.904 76 L HN -0.075 nan 8.230 nan 0.000 0.435 77 V N -0.221 119.748 119.914 0.093 0.000 2.548 77 V HA -0.202 3.913 4.120 -0.008 0.000 0.249 77 V C 1.966 178.239 176.094 0.299 0.000 1.055 77 V CA 1.287 63.715 62.300 0.214 0.000 1.065 77 V CB -0.240 31.776 31.823 0.322 0.000 0.681 77 V HN 0.369 nan 8.190 nan 0.000 0.462 78 L N -0.696 120.618 121.223 0.152 0.000 2.611 78 L HA 0.114 4.449 4.340 -0.008 0.000 0.229 78 L C 2.267 179.109 176.870 -0.047 0.000 1.137 78 L CA 0.099 54.972 54.840 0.055 0.000 0.901 78 L CB -0.331 41.721 42.059 -0.010 0.000 1.098 78 L HN 0.172 nan 8.230 nan 0.000 0.456 79 K N 1.005 121.405 120.400 -0.000 0.000 2.074 79 K HA -0.148 4.167 4.320 -0.008 0.000 0.209 79 K C -0.412 176.155 176.600 -0.054 0.000 1.048 79 K CA 1.450 57.723 56.287 -0.023 0.000 0.926 79 K CB -1.187 31.316 32.500 0.004 0.000 0.713 79 K HN 0.313 nan 8.250 nan 0.000 0.444 80 P HA -0.029 nan 4.420 nan 0.000 0.234 80 P C 0.016 177.202 177.300 -0.190 0.000 1.167 80 P CA 0.256 63.305 63.100 -0.085 0.000 0.763 80 P CB 0.051 31.751 31.700 0.000 0.000 0.835 81 L N 0.198 121.261 121.223 -0.267 0.000 2.418 81 L HA 0.195 4.530 4.340 -0.008 0.000 0.265 81 L C 1.117 177.898 176.870 -0.150 0.000 1.143 81 L CA -0.032 54.651 54.840 -0.262 0.000 0.809 81 L CB 0.456 42.328 42.059 -0.312 0.000 1.124 81 L HN -0.067 nan 8.230 nan 0.000 0.456 82 S N 0.020 115.646 115.700 -0.125 0.000 2.632 82 S HA 0.229 4.694 4.470 -0.008 0.000 0.267 82 S C 0.548 175.099 174.600 -0.082 0.000 1.276 82 S CA -0.658 57.490 58.200 -0.086 0.000 0.998 82 S CB 0.839 63.997 63.200 -0.070 0.000 0.953 82 S HN 0.580 nan 8.310 nan 0.000 0.547 83 D N 0.754 121.116 120.400 -0.064 0.000 2.144 83 D HA -0.102 4.533 4.640 -0.008 0.000 0.199 83 D C 1.744 178.008 176.300 -0.059 0.000 0.984 83 D CA 1.653 55.618 54.000 -0.059 0.000 0.834 83 D CB -0.424 40.347 40.800 -0.047 0.000 0.955 83 D HN 0.877 nan 8.370 nan 0.000 0.465 84 E N 0.613 120.781 120.200 -0.054 0.000 2.058 84 E HA -0.253 4.092 4.350 -0.008 0.000 0.194 84 E C 1.979 178.542 176.600 -0.061 0.000 0.997 84 E CA 1.279 57.648 56.400 -0.051 0.000 0.801 84 E CB 0.041 29.714 29.700 -0.045 0.000 0.746 84 E HN 0.283 nan 8.360 nan 0.000 0.450 85 Q N -0.174 119.582 119.800 -0.072 0.000 2.096 85 Q HA -0.154 4.181 4.340 -0.008 0.000 0.204 85 Q C 2.367 178.314 176.000 -0.089 0.000 0.982 85 Q CA 1.498 57.250 55.803 -0.085 0.000 0.850 85 Q CB -0.080 28.590 28.738 -0.113 0.000 0.901 85 Q HN 0.193 nan 8.270 nan 0.000 0.422 86 R N -0.239 120.207 120.500 -0.091 0.000 2.148 86 R HA -0.052 4.283 4.340 -0.008 0.000 0.227 86 R C 2.145 178.397 176.300 -0.080 0.000 1.103 86 R CA 0.907 56.955 56.100 -0.087 0.000 0.983 86 R CB -0.147 30.102 30.300 -0.085 0.000 0.874 86 R HN 0.202 nan 8.270 nan 0.000 0.451 87 A N 1.356 124.133 122.820 -0.072 0.000 1.969 87 A HA -0.142 4.173 4.320 -0.008 0.000 0.218 87 A C 1.608 179.145 177.584 -0.079 0.000 1.169 87 A CA 1.136 53.132 52.037 -0.068 0.000 0.635 87 A CB -0.113 18.854 19.000 -0.056 0.000 0.810 87 A HN 0.202 nan 8.150 nan 0.000 0.445 88 K N -0.706 119.646 120.400 -0.079 0.000 2.555 88 K HA 0.177 4.493 4.320 -0.008 0.000 0.193 88 K C -0.424 176.103 176.600 -0.122 0.000 1.032 88 K CA 0.357 56.590 56.287 -0.090 0.000 1.004 88 K CB -0.092 32.364 32.500 -0.075 0.000 0.804 88 K HN 0.466 nan 8.250 nan 0.000 0.496 89 I N 1.114 121.609 120.570 -0.125 0.000 2.433 89 I HA 0.221 4.386 4.170 -0.008 0.000 0.292 89 I C -0.370 175.634 176.117 -0.189 0.000 1.001 89 I CA -0.938 60.270 61.300 -0.154 0.000 1.119 89 I CB 1.880 39.827 38.000 -0.089 0.000 1.289 89 I HN -0.136 nan 8.210 nan 0.000 0.438 90 R N 4.746 125.058 120.500 -0.312 0.000 2.265 90 R HA 0.603 4.938 4.340 -0.008 0.000 0.319 90 R C -1.165 175.007 176.300 -0.214 0.000 1.006 90 R CA -0.613 55.306 56.100 -0.302 0.000 0.880 90 R CB 1.696 31.691 30.300 -0.509 0.000 1.077 90 R HN 0.340 nan 8.270 nan 0.000 0.454 91 V N 3.862 123.694 119.914 -0.137 0.000 2.398 91 V HA 0.385 4.500 4.120 -0.008 0.000 0.286 91 V C -0.237 175.792 176.094 -0.107 0.000 1.026 91 V CA -0.849 61.380 62.300 -0.118 0.000 0.868 91 V CB 1.684 33.453 31.823 -0.090 0.000 0.982 91 V HN 0.423 nan 8.190 nan 0.000 0.443 92 V N 5.201 125.009 119.914 -0.177 0.000 2.407 92 V HA 0.346 4.461 4.120 -0.008 0.000 0.291 92 V C -0.005 176.117 176.094 0.046 0.000 1.018 92 V CA -0.734 61.511 62.300 -0.092 0.000 0.842 92 V CB 1.891 33.569 31.823 -0.241 0.000 0.996 92 V HN 0.664 nan 8.190 nan 0.000 0.426 93 V N 3.579 123.551 119.914 0.098 0.000 2.479 93 V HA 0.250 4.365 4.120 -0.008 0.000 0.281 93 V C 0.015 176.244 176.094 0.225 0.000 1.031 93 V CA 0.208 62.591 62.300 0.138 0.000 1.038 93 V CB 0.936 32.818 31.823 0.098 0.000 0.981 93 V HN 0.900 nan 8.190 nan 0.000 0.478 94 D N 3.091 123.636 120.400 0.241 0.000 2.542 94 D HA 0.222 4.857 4.640 -0.008 0.000 0.252 94 D C 0.517 176.933 176.300 0.194 0.000 1.222 94 D CA -0.490 53.669 54.000 0.265 0.000 0.895 94 D CB 1.886 42.845 40.800 0.266 0.000 1.207 94 D HN 0.605 nan 8.370 nan 0.000 0.558 95 D N 1.928 122.431 120.400 0.172 0.000 2.218 95 D HA -0.151 4.484 4.640 -0.008 0.000 0.204 95 D C 0.921 177.285 176.300 0.106 0.000 0.976 95 D CA 0.880 54.952 54.000 0.120 0.000 0.853 95 D CB 0.428 41.279 40.800 0.085 0.000 0.939 95 D HN 0.331 nan 8.370 nan 0.000 0.481 96 D N -0.640 119.834 120.400 0.123 0.000 2.351 96 D HA -0.073 4.562 4.640 -0.008 0.000 0.216 96 D C 1.345 177.700 176.300 0.091 0.000 0.968 96 D CA 0.434 54.488 54.000 0.091 0.000 0.899 96 D CB 0.049 40.914 40.800 0.110 0.000 0.907 96 D HN 0.349 nan 8.370 nan 0.000 0.514 97 L N 0.523 121.818 121.223 0.120 0.000 2.628 97 L HA 0.134 4.469 4.340 -0.008 0.000 0.229 97 L C 1.222 178.216 176.870 0.207 0.000 1.137 97 L CA -0.281 54.641 54.840 0.135 0.000 0.909 97 L CB 0.043 42.172 42.059 0.116 0.000 1.137 97 L HN -0.004 nan 8.230 nan 0.000 0.470 98 R N 0.195 120.801 120.500 0.177 0.000 2.822 98 R HA 0.101 4.436 4.340 -0.008 0.000 0.277 98 R C 0.062 176.467 176.300 0.174 0.000 1.102 98 R CA -0.530 55.690 56.100 0.200 0.000 1.207 98 R CB 0.555 30.902 30.300 0.079 0.000 1.139 98 R HN -0.177 nan 8.270 nan 0.000 0.557 99 E N 0.534 120.699 120.200 -0.059 0.000 2.374 99 E HA -0.019 4.326 4.350 -0.008 0.000 0.260 99 E C -0.889 175.695 176.600 -0.026 0.000 1.101 99 E CA -0.643 55.737 56.400 -0.033 0.000 0.907 99 E CB 0.411 29.981 29.700 -0.217 0.000 1.014 99 E HN 0.507 nan 8.360 nan 0.000 0.427 100 W N 3.238 124.389 121.300 -0.248 0.000 2.409 100 W HA -0.072 4.585 4.660 -0.005 0.000 0.338 100 W C -0.515 175.622 176.519 -0.636 0.000 1.273 100 W CA 0.360 57.454 57.345 -0.419 0.000 1.299 100 W CB 0.086 29.230 29.460 -0.527 0.000 1.192 100 W HN 0.541 nan 8.180 nan 0.000 0.565 101 E N 5.761 125.911 120.200 -0.082 0.000 2.166 101 E HA -0.055 4.290 4.350 -0.008 0.000 0.279 101 E C -0.034 176.613 176.600 0.078 0.000 1.095 101 E CA -0.149 56.232 56.400 -0.031 0.000 0.888 101 E CB 0.297 29.985 29.700 -0.019 0.000 1.041 101 E HN 0.408 nan 8.360 nan 0.000 0.414 102 Y N 2.512 122.948 120.300 0.227 0.000 2.544 102 Y HA 0.018 4.564 4.550 -0.007 0.000 0.286 102 Y C 1.787 177.666 175.900 -0.034 0.000 1.141 102 Y CA 0.679 58.873 58.100 0.157 0.000 1.299 102 Y CB -0.161 38.434 38.460 0.224 0.000 1.030 102 Y HN 0.887 nan 8.280 nan 0.000 0.543 103 G N 0.868 109.720 108.800 0.087 0.000 2.622 103 G HA2 -0.466 3.489 3.960 -0.008 0.000 0.307 103 G HA3 -0.466 3.489 3.960 -0.008 0.000 0.307 103 G C 0.861 175.723 174.900 -0.062 0.000 1.226 103 G CA 0.823 45.901 45.100 -0.037 0.000 0.997 103 G HN 0.297 nan 8.290 nan 0.000 0.551 104 D N -0.292 119.987 120.400 -0.201 0.000 2.239 104 D HA -0.074 4.561 4.640 -0.008 0.000 0.202 104 D C 2.000 178.332 176.300 0.053 0.000 0.993 104 D CA 1.900 55.834 54.000 -0.110 0.000 0.874 104 D CB -0.241 40.469 40.800 -0.149 0.000 0.922 104 D HN 0.478 nan 8.370 nan 0.000 0.464 105 Y N 0.240 120.502 120.300 -0.063 0.000 2.466 105 Y HA 0.221 4.767 4.550 -0.007 0.000 0.272 105 Y C 0.694 176.532 175.900 -0.102 0.000 1.169 105 Y CA -0.799 57.194 58.100 -0.177 0.000 1.285 105 Y CB -0.931 37.323 38.460 -0.345 0.000 1.078 105 Y HN -0.141 nan 8.280 nan 0.000 0.523 106 E N 1.424 121.732 120.200 0.179 0.000 2.558 106 E HA 0.340 4.685 4.350 -0.008 0.000 0.255 106 E C 0.861 177.518 176.600 0.096 0.000 0.968 106 E CA 1.172 57.719 56.400 0.246 0.000 0.939 106 E CB -0.179 29.696 29.700 0.292 0.000 0.921 106 E HN 0.554 nan 8.360 nan 0.000 0.477 110 T N -0.191 114.477 114.554 0.190 0.000 2.597 110 T HA -0.256 4.089 4.350 -0.008 0.000 0.267 110 T C 1.732 176.414 174.700 -0.030 0.000 1.053 110 T CA 2.549 64.726 62.100 0.129 0.000 1.165 110 T CB -0.342 68.672 68.868 0.243 0.000 0.863 110 T HN 0.732 nan 8.240 nan 0.000 0.427 111 R N 1.599 122.090 120.500 -0.016 0.000 2.119 111 R HA -0.189 4.146 4.340 -0.008 0.000 0.246 111 R C 2.094 178.327 176.300 -0.112 0.000 1.146 111 R CA 2.227 58.298 56.100 -0.048 0.000 0.962 111 R CB -0.439 29.841 30.300 -0.033 0.000 0.863 111 R HN 0.461 nan 8.270 nan 0.000 0.442 112 E N 0.520 120.632 120.200 -0.146 0.000 2.072 112 E HA -0.098 4.247 4.350 -0.008 0.000 0.191 112 E C 2.120 178.538 176.600 -0.304 0.000 0.985 112 E CA 1.500 57.785 56.400 -0.191 0.000 0.801 112 E CB -0.089 29.501 29.700 -0.183 0.000 0.750 112 E HN 0.424 nan 8.360 nan 0.000 0.452 113 I N 0.849 121.152 120.570 -0.445 0.000 2.163 113 I HA -0.315 3.850 4.170 -0.008 0.000 0.243 113 I C 2.277 178.003 176.117 -0.652 0.000 1.085 113 I CA 1.185 62.006 61.300 -0.797 0.000 1.347 113 I CB -0.299 36.986 38.000 -1.191 0.000 1.044 113 I HN 0.128 nan 8.210 nan 0.000 0.408 114 I N 0.383 120.718 120.570 -0.391 0.000 2.179 114 I HA -0.306 3.859 4.170 -0.008 0.000 0.242 114 I C 2.689 178.689 176.117 -0.195 0.000 1.088 114 I CA 1.499 62.660 61.300 -0.232 0.000 1.357 114 I CB -0.446 37.507 38.000 -0.077 0.000 1.051 114 I HN 0.289 nan 8.210 nan 0.000 0.409 115 E N 0.952 121.047 120.200 -0.175 0.000 2.051 115 E HA -0.271 4.074 4.350 -0.008 0.000 0.192 115 E C 2.262 178.774 176.600 -0.147 0.000 0.991 115 E CA 1.397 57.718 56.400 -0.132 0.000 0.799 115 E CB -0.051 29.582 29.700 -0.112 0.000 0.748 115 E HN 0.309 nan 8.360 nan 0.000 0.449 116 L N 1.424 122.525 121.223 -0.202 0.000 1.989 116 L HA -0.200 4.135 4.340 -0.008 0.000 0.211 116 L C 2.479 179.251 176.870 -0.164 0.000 1.071 116 L CA 1.797 56.529 54.840 -0.180 0.000 0.749 116 L CB -0.330 41.598 42.059 -0.218 0.000 0.890 116 L HN 0.013 nan 8.230 nan 0.000 0.431 117 R N -0.416 119.937 120.500 -0.245 0.000 2.083 117 R HA -0.240 4.096 4.340 -0.008 0.000 0.237 117 R C 2.340 178.581 176.300 -0.098 0.000 1.137 117 R CA 1.873 57.865 56.100 -0.181 0.000 0.951 117 R CB -0.466 29.667 30.300 -0.278 0.000 0.851 117 R HN 0.360 nan 8.270 nan 0.000 0.434 118 K N 1.051 121.393 120.400 -0.096 0.000 2.044 118 K HA -0.172 4.143 4.320 -0.008 0.000 0.210 118 K C 2.070 178.644 176.600 -0.043 0.000 1.049 118 K CA 2.171 58.426 56.287 -0.054 0.000 0.927 118 K CB -0.209 32.261 32.500 -0.049 0.000 0.713 118 K HN 0.184 nan 8.250 nan 0.000 0.443 119 S N -0.241 115.427 115.700 -0.053 0.000 2.469 119 S HA -0.094 4.371 4.470 -0.008 0.000 0.238 119 S C 1.768 176.349 174.600 -0.030 0.000 0.998 119 S CA 0.772 58.948 58.200 -0.040 0.000 0.957 119 S CB -0.201 62.971 63.200 -0.047 0.000 0.764 119 S HN 0.375 nan 8.310 nan 0.000 0.514 120 R N 0.323 120.804 120.500 -0.032 0.000 2.317 120 R HA 0.308 4.643 4.340 -0.008 0.000 0.208 120 R C 1.508 177.803 176.300 -0.008 0.000 0.914 120 R CA 0.484 56.574 56.100 -0.018 0.000 1.060 120 R CB -0.068 30.222 30.300 -0.015 0.000 1.015 120 R HN 0.581 nan 8.270 nan 0.000 0.498 121 G N 0.523 109.317 108.800 -0.009 0.000 2.159 121 G HA2 -0.276 3.680 3.960 -0.008 0.000 0.256 121 G HA3 -0.276 3.680 3.960 -0.008 0.000 0.256 121 G C 0.132 175.038 174.900 0.010 0.000 0.977 121 G CA -0.079 45.022 45.100 0.001 0.000 0.652 121 G HN 0.165 nan 8.290 nan 0.000 0.531 122 L N 0.051 121.278 121.223 0.006 0.000 2.454 122 L HA 0.420 4.755 4.340 -0.008 0.000 0.256 122 L C 0.834 177.724 176.870 0.033 0.000 1.136 122 L CA -0.029 54.826 54.840 0.025 0.000 0.804 122 L CB 0.331 42.406 42.059 0.026 0.000 1.181 122 L HN 0.206 nan 8.230 nan 0.000 0.469 123 D N -0.060 120.380 120.400 0.066 0.000 2.772 123 D HA -0.198 4.437 4.640 -0.008 0.000 0.233 123 D C 0.843 177.177 176.300 0.056 0.000 1.143 123 D CA 0.788 54.837 54.000 0.082 0.000 0.700 123 D CB -0.661 40.195 40.800 0.094 0.000 1.076 123 D HN 0.467 nan 8.370 nan 0.000 0.430 124 K N 0.361 120.788 120.400 0.046 0.000 2.103 124 K HA -0.081 4.234 4.320 -0.008 0.000 0.204 124 K C 1.854 178.475 176.600 0.035 0.000 1.052 124 K CA 1.370 57.678 56.287 0.034 0.000 0.945 124 K CB 0.213 32.730 32.500 0.028 0.000 0.722 124 K HN 0.179 nan 8.250 nan 0.000 0.443 125 E N -0.423 119.802 120.200 0.043 0.000 2.201 125 E HA 0.056 4.401 4.350 -0.008 0.000 0.193 125 E C -0.046 176.581 176.600 0.044 0.000 0.957 125 E CA 0.274 56.698 56.400 0.040 0.000 0.858 125 E CB 0.348 30.071 29.700 0.038 0.000 0.816 125 E HN 0.093 nan 8.360 nan 0.000 0.475 126 R N 0.401 120.936 120.500 0.058 0.000 2.771 126 R HA 0.488 4.823 4.340 -0.008 0.000 0.274 126 R C -3.133 173.219 176.300 0.085 0.000 0.987 126 R CA -2.367 53.770 56.100 0.062 0.000 0.908 126 R CB -0.110 30.225 30.300 0.059 0.000 1.213 126 R HN -0.251 nan 8.270 nan 0.000 0.468 127 P HA 0.017 nan 4.420 nan 0.000 0.269 127 P C -0.674 176.731 177.300 0.175 0.000 1.209 127 P CA -0.311 62.860 63.100 0.119 0.000 0.776 127 P CB 0.287 32.043 31.700 0.094 0.000 0.876 128 W N 3.347 124.655 121.300 0.014 0.000 2.293 128 W HA 0.084 4.738 4.660 -0.011 0.000 0.342 128 W C -0.130 176.415 176.519 0.043 0.000 1.274 128 W CA 0.794 58.149 57.345 0.018 0.000 1.290 128 W CB -0.175 29.266 29.460 -0.032 0.000 1.176 128 W HN 0.247 nan 8.180 nan 0.000 0.570 129 N N 6.788 125.160 118.700 -0.547 0.000 2.599 129 N HA 0.043 4.778 4.740 -0.008 0.000 0.283 129 N C 0.277 175.327 175.510 -0.767 0.000 1.160 129 N CA -0.445 52.293 53.050 -0.520 0.000 0.869 129 N CB 0.646 39.079 38.487 -0.090 0.000 1.448 129 N HN 0.690 nan 8.380 nan 0.000 0.535 130 I N 2.782 122.583 120.570 -1.281 0.000 2.208 130 I HA -0.149 4.016 4.170 -0.008 0.000 0.245 130 I C 0.972 176.755 176.117 -0.558 0.000 1.097 130 I CA 1.428 62.011 61.300 -1.194 0.000 1.363 130 I CB 0.193 37.241 38.000 -1.586 0.000 1.051 130 I HN 0.565 nan 8.210 nan 0.000 0.413 131 W N 0.592 121.773 121.300 -0.199 0.000 2.392 131 W HA -0.144 4.507 4.660 -0.014 0.000 0.279 131 W C 2.674 179.321 176.519 0.214 0.000 1.225 131 W CA 1.044 58.472 57.345 0.138 0.000 1.233 131 W CB -0.472 28.994 29.460 0.010 0.000 1.122 131 W HN 0.083 nan 8.180 nan 0.000 0.561 132 R N 0.115 120.796 120.500 0.302 0.000 2.087 132 R HA -0.057 4.278 4.340 -0.008 0.000 0.216 132 R C 1.334 177.794 176.300 0.266 0.000 1.114 132 R CA 1.521 57.773 56.100 0.254 0.000 1.002 132 R CB -0.182 30.214 30.300 0.160 0.000 0.903 132 R HN 0.002 nan 8.270 nan 0.000 0.445 133 D N -0.618 119.908 120.400 0.210 0.000 2.338 133 D HA 0.155 4.790 4.640 -0.008 0.000 0.208 133 D C 0.961 177.497 176.300 0.393 0.000 0.997 133 D CA 0.996 55.166 54.000 0.283 0.000 0.880 133 D CB 0.572 41.568 40.800 0.327 0.000 0.980 133 D HN 0.426 nan 8.370 nan 0.000 0.509 134 G N 0.411 109.485 108.800 0.456 0.000 2.601 134 G HA2 -0.268 3.687 3.960 -0.008 0.000 0.252 134 G HA3 -0.268 3.687 3.960 -0.008 0.000 0.252 134 G C -0.337 174.902 174.900 0.565 0.000 1.294 134 G CA -0.045 45.443 45.100 0.646 0.000 0.912 134 G HN 0.393 nan 8.290 nan 0.000 0.574 135 C N 0.097 119.648 119.300 0.418 0.000 2.431 135 C HA 0.580 5.035 4.460 -0.008 0.000 0.321 135 C C 0.244 175.139 174.990 -0.157 0.000 1.202 135 C CA -0.778 58.280 59.018 0.068 0.000 1.398 135 C CB 1.034 28.778 27.740 0.007 0.000 2.047 135 C HN 0.761 nan 8.230 nan 0.000 0.465 136 E N 1.664 121.635 120.200 -0.381 0.000 2.558 136 E HA -0.048 4.297 4.350 -0.008 0.000 0.255 136 E C 0.538 176.985 176.600 -0.254 0.000 0.968 136 E CA 0.704 56.954 56.400 -0.250 0.000 0.939 136 E CB -0.002 29.576 29.700 -0.203 0.000 0.921 136 E HN 0.784 nan 8.360 nan 0.000 0.477 137 N N 0.951 119.583 118.700 -0.114 0.000 2.713 137 N HA -0.225 4.510 4.740 -0.008 0.000 0.251 137 N C 0.085 175.560 175.510 -0.059 0.000 1.117 137 N CA 0.400 53.404 53.050 -0.076 0.000 0.770 137 N CB -0.428 38.015 38.487 -0.074 0.000 1.137 137 N HN 0.620 nan 8.380 nan 0.000 0.566 138 G N -0.324 108.448 108.800 -0.047 0.000 3.247 138 G HA2 0.482 4.437 3.960 -0.008 0.000 0.226 138 G HA3 0.482 4.437 3.960 -0.008 0.000 0.226 138 G C -1.086 173.840 174.900 0.043 0.000 1.220 138 G CA -0.499 44.608 45.100 0.013 0.000 0.875 138 G HN 0.116 nan 8.290 nan 0.000 0.606 139 E N 0.347 120.597 120.200 0.083 0.000 2.313 139 E HA 0.410 4.755 4.350 -0.008 0.000 0.272 139 E C 0.271 176.931 176.600 0.101 0.000 1.038 139 E CA -0.299 56.072 56.400 -0.048 0.000 0.863 139 E CB 1.381 30.852 29.700 -0.382 0.000 1.060 139 E HN 0.558 nan 8.360 nan 0.000 0.402 140 T N -0.928 113.634 114.554 0.013 0.000 2.816 140 T HA 0.029 4.374 4.350 -0.008 0.000 0.282 140 T C 1.258 175.953 174.700 -0.009 0.000 0.993 140 T CA -0.421 61.750 62.100 0.119 0.000 0.994 140 T CB 1.418 70.331 68.868 0.075 0.000 1.025 140 T HN 0.397 nan 8.240 nan 0.000 0.529 141 T N -0.133 114.558 114.554 0.228 0.000 2.788 141 T HA -0.138 4.208 4.350 -0.008 0.000 0.268 141 T C 2.005 176.798 174.700 0.155 0.000 1.044 141 T CA 1.771 64.031 62.100 0.266 0.000 1.139 141 T CB -0.550 68.695 68.868 0.628 0.000 0.867 141 T HN 0.687 nan 8.240 nan 0.000 0.454 142 Q N 0.142 119.984 119.800 0.071 0.000 2.124 142 Q HA -0.130 4.205 4.340 -0.008 0.000 0.202 142 Q C 2.538 178.479 176.000 -0.099 0.000 0.977 142 Q CA 1.371 57.157 55.803 -0.028 0.000 0.850 142 Q CB -0.130 28.532 28.738 -0.127 0.000 0.901 142 Q HN 0.665 nan 8.270 nan 0.000 0.429 143 Q N 0.195 119.886 119.800 -0.182 0.000 2.119 143 Q HA -0.088 4.247 4.340 -0.008 0.000 0.201 143 Q C 2.095 177.900 176.000 -0.325 0.000 0.972 143 Q CA 0.949 56.604 55.803 -0.246 0.000 0.847 143 Q CB -0.005 28.600 28.738 -0.222 0.000 0.903 143 Q HN 0.426 nan 8.270 nan 0.000 0.433 144 I N -0.060 120.230 120.570 -0.466 0.000 2.480 144 I HA -0.030 4.135 4.170 -0.008 0.000 0.251 144 I C 1.989 177.749 176.117 -0.595 0.000 1.124 144 I CA 0.836 61.781 61.300 -0.592 0.000 1.444 144 I CB -0.203 37.231 38.000 -0.942 0.000 1.098 144 I HN 0.131 nan 8.210 nan 0.000 0.428 145 G N 1.490 109.988 108.800 -0.503 0.000 2.514 145 G HA2 -0.332 3.624 3.960 -0.008 0.000 0.217 145 G HA3 -0.332 3.624 3.960 -0.008 0.000 0.217 145 G C 1.538 176.416 174.900 -0.037 0.000 1.198 145 G CA 1.224 46.212 45.100 -0.186 0.000 0.780 145 G HN 0.400 nan 8.290 nan 0.000 0.565 146 L N 1.676 122.800 121.223 -0.165 0.000 1.963 146 L HA -0.208 4.128 4.340 -0.008 0.000 0.220 146 L C 3.179 179.917 176.870 -0.219 0.000 1.076 146 L CA 2.998 57.570 54.840 -0.446 0.000 0.772 146 L CB -0.688 40.931 42.059 -0.733 0.000 0.892 146 L HN 0.505 nan 8.230 nan 0.000 0.435 147 R N -0.750 119.632 120.500 -0.197 0.000 2.096 147 R HA -0.155 4.180 4.340 -0.008 0.000 0.235 147 R C 2.235 178.509 176.300 -0.043 0.000 1.127 147 R CA 1.950 57.989 56.100 -0.102 0.000 0.968 147 R CB -1.104 29.140 30.300 -0.094 0.000 0.861 147 R HN 0.437 nan 8.270 nan 0.000 0.440 148 L N 1.177 122.361 121.223 -0.065 0.000 2.131 148 L HA -0.096 4.239 4.340 -0.008 0.000 0.210 148 L C 2.441 179.314 176.870 0.006 0.000 1.092 148 L CA 1.235 56.096 54.840 0.035 0.000 0.759 148 L CB -0.315 41.761 42.059 0.028 0.000 0.903 148 L HN 0.260 nan 8.230 nan 0.000 0.435 149 S N -0.290 115.399 115.700 -0.019 0.000 2.368 149 S HA -0.149 4.316 4.470 -0.008 0.000 0.225 149 S C 2.020 176.593 174.600 -0.045 0.000 1.030 149 S CA 1.137 59.329 58.200 -0.015 0.000 0.999 149 S CB -0.170 63.082 63.200 0.086 0.000 0.844 149 S HN 0.391 nan 8.310 nan 0.000 0.459 150 R N 1.343 121.821 120.500 -0.037 0.000 2.096 150 R HA 0.010 4.345 4.340 -0.008 0.000 0.235 150 R C 2.559 178.833 176.300 -0.044 0.000 1.127 150 R CA 1.198 57.272 56.100 -0.044 0.000 0.968 150 R CB -0.507 29.807 30.300 0.023 0.000 0.861 150 R HN 0.391 nan 8.270 nan 0.000 0.440 151 A N 1.501 124.315 122.820 -0.010 0.000 1.877 151 A HA -0.148 4.167 4.320 -0.008 0.000 0.216 151 A C 2.180 179.730 177.584 -0.056 0.000 1.186 151 A CA 1.260 53.273 52.037 -0.042 0.000 0.620 151 A CB -0.489 18.576 19.000 0.107 0.000 0.822 151 A HN 0.178 nan 8.150 nan 0.000 0.443 152 I N -0.475 120.070 120.570 -0.041 0.000 2.252 152 I HA -0.260 3.905 4.170 -0.008 0.000 0.245 152 I C 2.952 179.004 176.117 -0.107 0.000 1.102 152 I CA 1.060 62.309 61.300 -0.085 0.000 1.385 152 I CB -0.355 37.481 38.000 -0.273 0.000 1.064 152 I HN 0.382 nan 8.210 nan 0.000 0.414 153 A N 0.684 123.425 122.820 -0.132 0.000 1.930 153 A HA -0.167 4.148 4.320 -0.008 0.000 0.217 153 A C 2.383 179.881 177.584 -0.143 0.000 1.175 153 A CA 1.145 53.097 52.037 -0.142 0.000 0.627 153 A CB -0.494 18.422 19.000 -0.140 0.000 0.815 153 A HN 0.280 nan 8.150 nan 0.000 0.443 154 R N -0.556 119.846 120.500 -0.163 0.000 2.083 154 R HA -0.107 4.228 4.340 -0.008 0.000 0.237 154 R C 1.974 178.141 176.300 -0.223 0.000 1.137 154 R CA 1.789 57.773 56.100 -0.194 0.000 0.951 154 R CB -0.487 29.655 30.300 -0.263 0.000 0.851 154 R HN 0.580 nan 8.270 nan 0.000 0.434 155 I N 0.469 120.903 120.570 -0.228 0.000 2.252 155 I HA -0.264 3.901 4.170 -0.008 0.000 0.245 155 I C 2.401 178.428 176.117 -0.151 0.000 1.102 155 I CA 1.302 62.473 61.300 -0.215 0.000 1.385 155 I CB -0.213 37.731 38.000 -0.093 0.000 1.064 155 I HN 0.240 nan 8.210 nan 0.000 0.414 156 Q N 0.298 120.088 119.800 -0.017 0.000 2.167 156 Q HA -0.231 4.104 4.340 -0.008 0.000 0.202 156 Q C 1.927 177.921 176.000 -0.012 0.000 0.970 156 Q CA 1.710 57.554 55.803 0.069 0.000 0.855 156 Q CB -0.160 28.553 28.738 -0.043 0.000 0.911 156 Q HN 0.437 nan 8.270 nan 0.000 0.438 157 N N 0.558 119.208 118.700 -0.084 0.000 2.106 157 N HA -0.149 4.586 4.740 -0.008 0.000 0.188 157 N C 1.557 176.990 175.510 -0.129 0.000 1.029 157 N CA 1.099 54.093 53.050 -0.093 0.000 0.848 157 N CB -0.180 38.248 38.487 -0.099 0.000 1.007 157 N HN 0.147 nan 8.380 nan 0.000 0.423 158 L N -0.506 120.591 121.223 -0.209 0.000 2.012 158 L HA -0.223 4.112 4.340 -0.008 0.000 0.210 158 L C 2.231 178.839 176.870 -0.438 0.000 1.073 158 L CA 1.586 56.192 54.840 -0.390 0.000 0.748 158 L CB -0.754 41.038 42.059 -0.446 0.000 0.891 158 L HN 0.425 nan 8.230 nan 0.000 0.431 159 H N -0.969 117.994 119.070 -0.178 0.000 2.319 159 H HA -0.210 4.341 4.556 -0.009 0.000 0.299 159 H C 2.538 177.820 175.328 -0.076 0.000 1.092 159 H CA 1.430 57.449 56.048 -0.048 0.000 1.302 159 H CB 0.094 29.924 29.762 0.112 0.000 1.373 159 H HN 0.188 nan 8.280 nan 0.000 0.497 160 R N 1.418 121.930 120.500 0.021 0.000 2.081 160 R HA -0.128 4.207 4.340 -0.008 0.000 0.235 160 R C 1.869 178.172 176.300 0.005 0.000 1.131 160 R CA 1.521 57.606 56.100 -0.025 0.000 0.960 160 R CB 0.080 30.349 30.300 -0.051 0.000 0.856 160 R HN 0.297 nan 8.270 nan 0.000 0.436 161 K N -0.828 119.565 120.400 -0.012 0.000 2.025 161 K HA -0.154 4.161 4.320 -0.008 0.000 0.207 161 K C 2.048 178.738 176.600 0.150 0.000 1.049 161 K CA 1.823 58.134 56.287 0.040 0.000 0.933 161 K CB -0.331 32.179 32.500 0.017 0.000 0.714 161 K HN 0.506 nan 8.250 nan 0.000 0.438 162 H N 0.523 119.656 119.070 0.105 0.000 2.321 162 H HA -0.163 4.388 4.556 -0.008 0.000 0.300 162 H C 2.550 177.925 175.328 0.078 0.000 1.087 162 H CA 1.329 57.445 56.048 0.113 0.000 1.319 162 H CB 0.110 29.974 29.762 0.171 0.000 1.379 162 H HN 0.295 nan 8.280 nan 0.000 0.501 163 Q N 1.048 120.965 119.800 0.195 0.000 2.020 163 Q HA -0.195 4.140 4.340 -0.008 0.000 0.202 163 Q C 2.596 178.638 176.000 0.070 0.000 0.982 163 Q CA 2.018 57.881 55.803 0.099 0.000 0.838 163 Q CB -0.136 28.626 28.738 0.040 0.000 0.899 163 Q HN 0.387 nan 8.270 nan 0.000 0.423 164 S N -0.080 115.658 115.700 0.062 0.000 2.419 164 S HA -0.184 4.281 4.470 -0.008 0.000 0.235 164 S C 1.309 175.941 174.600 0.054 0.000 1.019 164 S CA 1.525 59.752 58.200 0.045 0.000 0.982 164 S CB -0.275 62.946 63.200 0.035 0.000 0.789 164 S HN 0.531 nan 8.310 nan 0.000 0.490 165 E N 0.389 120.637 120.200 0.080 0.000 2.511 165 E HA 0.257 4.602 4.350 -0.008 0.000 0.196 165 E C 1.308 177.940 176.600 0.053 0.000 1.066 165 E CA 0.296 56.739 56.400 0.071 0.000 0.871 165 E CB -0.358 29.399 29.700 0.096 0.000 0.863 165 E HN 0.721 nan 8.360 nan 0.000 0.520 166 G N 1.878 110.709 108.800 0.052 0.000 2.143 166 G HA2 -0.345 3.610 3.960 -0.008 0.000 0.249 166 G HA3 -0.345 3.610 3.960 -0.008 0.000 0.249 166 G C 0.198 175.119 174.900 0.035 0.000 0.981 166 G CA 0.266 45.386 45.100 0.035 0.000 0.665 166 G HN 0.224 nan 8.290 nan 0.000 0.528 167 R N 0.543 121.074 120.500 0.053 0.000 2.428 167 R HA 0.739 5.074 4.340 -0.008 0.000 0.294 167 R C 0.809 177.149 176.300 0.067 0.000 1.000 167 R CA 0.300 56.423 56.100 0.038 0.000 0.960 167 R CB 0.761 31.063 30.300 0.003 0.000 1.076 167 R HN 0.680 nan 8.270 nan 0.000 0.475 168 A N 2.092 124.941 122.820 0.048 0.000 2.386 168 A HA 0.375 4.690 4.320 -0.008 0.000 0.248 168 A C -0.519 177.129 177.584 0.107 0.000 1.082 168 A CA -0.018 52.060 52.037 0.069 0.000 0.789 168 A CB 0.744 19.771 19.000 0.046 0.000 1.025 168 A HN 0.586 nan 8.150 nan 0.000 0.490 169 S N 1.104 116.903 115.700 0.165 0.000 2.737 169 S HA 0.395 4.860 4.470 -0.008 0.000 0.269 169 S C -1.837 172.942 174.600 0.299 0.000 1.150 169 S CA -0.775 57.603 58.200 0.297 0.000 1.077 169 S CB 0.500 64.082 63.200 0.637 0.000 1.075 169 S HN 0.615 nan 8.310 nan 0.000 0.476 170 D N 4.674 125.218 120.400 0.239 0.000 2.373 170 D HA 0.452 5.087 4.640 -0.008 0.000 0.227 170 D C 0.173 176.647 176.300 0.290 0.000 1.091 170 D CA -0.033 54.096 54.000 0.216 0.000 0.840 170 D CB 1.111 41.951 40.800 0.066 0.000 1.060 170 D HN 0.506 nan 8.370 nan 0.000 0.502 174 F N 3.569 123.486 119.950 -0.056 0.000 2.402 174 F HA 0.940 5.462 4.527 -0.009 0.000 0.355 174 F C 0.594 176.320 175.800 -0.123 0.000 1.123 174 F CA 0.259 58.215 58.000 -0.074 0.000 1.021 174 F CB 1.817 40.801 39.000 -0.028 0.000 1.160 174 F HN 0.781 nan 8.300 nan 0.000 0.451 175 A N 2.385 125.173 122.820 -0.054 0.000 4.258 175 A HA 0.642 4.957 4.320 -0.008 0.000 0.158 175 A C -0.930 176.480 177.584 -0.290 0.000 0.780 175 A CA -0.473 51.410 52.037 -0.257 0.000 1.200 175 A CB 1.066 20.013 19.000 -0.088 0.000 2.104 175 A HN 0.629 nan 8.150 nan 0.000 0.922 176 H N -1.482 117.714 119.070 0.210 0.000 2.812 176 H HA 0.488 5.038 4.556 -0.010 0.000 0.355 176 H C 1.311 176.759 175.328 0.200 0.000 1.207 176 H CA -0.120 56.098 56.048 0.284 0.000 1.217 176 H CB 1.321 31.282 29.762 0.332 0.000 1.874 176 H HN 0.769 nan 8.280 nan 0.000 0.581 177 G N -0.330 108.669 108.800 0.331 0.000 2.434 177 G HA2 -0.223 3.732 3.960 -0.008 0.000 0.214 177 G HA3 -0.223 3.732 3.960 -0.008 0.000 0.214 177 G C 1.104 176.140 174.900 0.227 0.000 1.202 177 G CA 0.780 45.982 45.100 0.170 0.000 0.788 177 G HN 0.633 nan 8.290 nan 0.000 0.539 178 H N 0.441 119.724 119.070 0.353 0.000 2.357 178 H HA 0.150 4.702 4.556 -0.005 0.000 0.301 178 H C 2.897 178.547 175.328 0.538 0.000 1.082 178 H CA 1.232 57.526 56.048 0.410 0.000 1.342 178 H CB 0.088 30.053 29.762 0.338 0.000 1.389 178 H HN 0.407 nan 8.280 nan 0.000 0.511 179 A N 0.528 123.694 122.820 0.576 0.000 1.902 179 A HA -0.116 4.199 4.320 -0.008 0.000 0.217 179 A C 2.293 180.149 177.584 0.454 0.000 1.181 179 A CA 1.213 53.544 52.037 0.490 0.000 0.623 179 A CB -0.639 18.589 19.000 0.379 0.000 0.818 179 A HN 0.319 nan 8.150 nan 0.000 0.443 180 L N -1.350 120.058 121.223 0.309 0.000 2.072 180 L HA -0.125 4.210 4.340 -0.008 0.000 0.205 180 L C 2.874 179.870 176.870 0.209 0.000 1.079 180 L CA 1.098 56.038 54.840 0.167 0.000 0.752 180 L CB -0.479 41.566 42.059 -0.023 0.000 0.906 180 L HN 0.358 nan 8.230 nan 0.000 0.436 181 R N -1.022 119.627 120.500 0.249 0.000 2.096 181 R HA -0.252 4.083 4.340 -0.008 0.000 0.240 181 R C 2.309 178.845 176.300 0.395 0.000 1.139 181 R CA 1.924 58.159 56.100 0.225 0.000 0.952 181 R CB -0.620 29.951 30.300 0.451 0.000 0.854 181 R HN 0.201 nan 8.270 nan 0.000 0.436 182 Y N 0.446 121.065 120.300 0.533 0.000 2.081 182 Y HA -0.304 4.241 4.550 -0.008 0.000 0.280 182 Y C 2.087 178.227 175.900 0.400 0.000 1.163 182 Y CA 1.565 59.990 58.100 0.542 0.000 1.135 182 Y CB -0.711 38.092 38.460 0.573 0.000 0.970 182 Y HN -0.002 nan 8.280 nan 0.000 0.498 183 F N -0.142 120.071 119.950 0.439 0.000 2.091 183 F HA -0.262 4.259 4.527 -0.009 0.000 0.299 183 F C 2.315 178.262 175.800 0.244 0.000 1.103 183 F CA 1.986 60.155 58.000 0.282 0.000 1.228 183 F CB -0.591 38.496 39.000 0.144 0.000 0.984 183 F HN 0.043 nan 8.300 nan 0.000 0.477 184 A N -0.169 122.836 122.820 0.307 0.000 1.970 184 A HA 0.095 4.410 4.320 -0.008 0.000 0.216 184 A C 2.323 180.056 177.584 0.249 0.000 1.170 184 A CA 1.168 53.223 52.037 0.030 0.000 0.645 184 A CB -1.373 17.314 19.000 -0.522 0.000 0.816 184 A HN 0.467 nan 8.150 nan 0.000 0.447 185 A N 0.962 124.038 122.820 0.428 0.000 1.883 185 A HA -0.133 4.182 4.320 -0.008 0.000 0.217 185 A C 2.103 179.998 177.584 0.517 0.000 1.186 185 A CA 1.694 54.133 52.037 0.671 0.000 0.624 185 A CB -0.755 18.502 19.000 0.427 0.000 0.822 185 A HN 0.836 nan 8.150 nan 0.000 0.444 186 I N -4.895 115.903 120.570 0.379 0.000 2.716 186 I HA -0.101 4.064 4.170 -0.008 0.000 0.259 186 I C 2.394 178.641 176.117 0.217 0.000 1.172 186 I CA 0.505 61.954 61.300 0.247 0.000 1.478 186 I CB -0.653 37.475 38.000 0.215 0.000 1.104 186 I HN 0.581 nan 8.210 nan 0.000 0.439 187 W N 4.089 125.403 121.300 0.023 0.000 2.290 187 W HA -0.310 4.345 4.660 -0.007 0.000 0.328 187 W C 2.070 178.676 176.519 0.144 0.000 1.272 187 W CA 2.458 59.791 57.345 -0.021 0.000 1.262 187 W CB -0.436 28.981 29.460 -0.072 0.000 1.151 187 W HN 0.427 nan 8.180 nan 0.000 0.473 188 F N 0.128 120.229 119.950 0.252 0.000 2.660 188 F HA 0.530 5.052 4.527 -0.009 0.000 0.302 188 F C 1.152 176.988 175.800 0.060 0.000 1.103 188 F CA -0.249 57.840 58.000 0.149 0.000 1.340 188 F CB -0.710 38.417 39.000 0.212 0.000 1.048 188 F HN 0.063 nan 8.300 nan 0.000 0.551 189 G N 0.743 109.528 108.800 -0.026 0.000 2.175 189 G HA2 -0.164 3.791 3.960 -0.008 0.000 0.182 189 G HA3 -0.164 3.791 3.960 -0.008 0.000 0.182 189 G C -0.028 174.746 174.900 -0.211 0.000 1.003 189 G CA -0.070 44.938 45.100 -0.152 0.000 0.666 189 G HN 0.369 nan 8.290 nan 0.000 0.506 190 L N 0.528 121.623 121.223 -0.213 0.000 2.472 190 L HA 0.500 4.835 4.340 -0.008 0.000 0.260 190 L C 1.637 178.443 176.870 -0.106 0.000 1.209 190 L CA 1.185 55.916 54.840 -0.181 0.000 0.817 190 L CB 0.279 42.263 42.059 -0.126 0.000 1.106 190 L HN 1.246 nan 8.230 nan 0.000 0.479 191 G N 0.733 109.450 108.800 -0.139 0.000 2.632 191 G HA2 -0.143 3.812 3.960 -0.008 0.000 0.224 191 G HA3 -0.143 3.812 3.960 -0.008 0.000 0.224 191 G C -0.713 174.081 174.900 -0.175 0.000 1.341 191 G CA -0.237 44.767 45.100 -0.160 0.000 0.880 191 G HN 1.025 nan 8.290 nan 0.000 0.566 192 V N -2.531 117.229 119.914 -0.255 0.000 2.680 192 V HA 0.854 4.969 4.120 -0.008 0.000 0.309 192 V C -0.004 176.003 176.094 -0.144 0.000 1.052 192 V CA -0.409 61.774 62.300 -0.196 0.000 0.908 192 V CB 1.868 33.589 31.823 -0.170 0.000 1.001 192 V HN 1.215 nan 8.190 nan 0.000 0.431 193 Q N 2.916 122.647 119.800 -0.115 0.000 2.296 193 Q HA 0.489 4.824 4.340 -0.008 0.000 0.262 193 Q C -0.596 175.311 176.000 -0.155 0.000 0.981 193 Q CA 0.594 56.316 55.803 -0.135 0.000 0.905 193 Q CB 1.051 29.730 28.738 -0.098 0.000 1.186 193 Q HN 0.866 nan 8.270 nan 0.000 0.399 194 K N 2.381 122.593 120.400 -0.312 0.000 2.443 194 K HA 0.367 4.682 4.320 -0.008 0.000 0.252 194 K C -1.053 175.406 176.600 -0.234 0.000 0.933 194 K CA -0.702 55.406 56.287 -0.299 0.000 0.792 194 K CB 1.190 33.439 32.500 -0.419 0.000 1.185 194 K HN 0.453 nan 8.250 nan 0.000 0.425 195 K N 1.528 121.895 120.400 -0.056 0.000 2.355 195 K HA 0.146 4.461 4.320 -0.008 0.000 0.270 195 K C -0.545 176.138 176.600 0.138 0.000 1.003 195 K CA -0.417 55.889 56.287 0.033 0.000 0.957 195 K CB 0.564 33.077 32.500 0.021 0.000 0.939 195 K HN 0.510 nan 8.250 nan 0.000 0.482 196 C N 3.113 122.507 119.300 0.157 0.000 2.416 196 C HA 0.111 4.566 4.460 -0.008 0.000 0.355 196 C C 1.358 176.396 174.990 0.079 0.000 1.211 196 C CA -0.235 58.874 59.018 0.153 0.000 1.699 196 C CB -1.288 26.517 27.740 0.107 0.000 2.310 196 C HN 0.901 nan 8.230 nan 0.000 0.539 197 E N 0.550 120.794 120.200 0.073 0.000 2.378 197 E HA 0.014 4.359 4.350 -0.008 0.000 0.200 197 E C 1.266 177.881 176.600 0.025 0.000 0.882 197 E CA 0.163 56.589 56.400 0.043 0.000 1.061 197 E CB 0.192 29.918 29.700 0.043 0.000 1.049 197 E HN 0.780 nan 8.360 nan 0.000 0.494 198 T N -0.246 114.321 114.554 0.021 0.000 2.748 198 T HA 0.035 4.380 4.350 -0.008 0.000 0.304 198 T C 1.660 176.356 174.700 -0.007 0.000 1.041 198 T CA -0.519 61.584 62.100 0.004 0.000 1.033 198 T CB 0.509 69.375 68.868 -0.003 0.000 0.995 198 T HN -0.017 nan 8.240 nan 0.000 0.536 199 I N 0.504 121.067 120.570 -0.010 0.000 2.208 199 I HA -0.131 4.035 4.170 -0.008 0.000 0.245 199 I C 2.396 178.499 176.117 -0.024 0.000 1.097 199 I CA 1.530 62.822 61.300 -0.013 0.000 1.363 199 I CB -1.761 36.231 38.000 -0.014 0.000 1.051 199 I HN 0.647 nan 8.210 nan 0.000 0.413 200 E N 1.527 121.704 120.200 -0.037 0.000 2.051 200 E HA -0.193 4.152 4.350 -0.008 0.000 0.192 200 E C 2.051 178.603 176.600 -0.080 0.000 0.991 200 E CA 1.102 57.467 56.400 -0.059 0.000 0.799 200 E CB -0.407 29.249 29.700 -0.073 0.000 0.748 200 E HN 0.532 nan 8.360 nan 0.000 0.449 201 E N -0.401 119.748 120.200 -0.085 0.000 2.401 201 E HA -0.078 4.267 4.350 -0.008 0.000 0.199 201 E C 1.416 177.982 176.600 -0.057 0.000 1.023 201 E CA 0.546 56.877 56.400 -0.116 0.000 0.859 201 E CB 0.076 29.742 29.700 -0.057 0.000 0.780 201 E HN 0.337 nan 8.360 nan 0.000 0.523 202 I N 0.124 120.682 120.570 -0.021 0.000 4.124 202 I HA -0.041 4.124 4.170 -0.008 0.000 0.311 202 I C 0.885 177.025 176.117 0.038 0.000 1.259 202 I CA -0.132 61.174 61.300 0.011 0.000 1.315 202 I CB 0.452 38.460 38.000 0.014 0.000 1.223 202 I HN 0.025 nan 8.210 nan 0.000 0.441 203 Q N 1.667 121.480 119.800 0.022 0.000 2.368 203 Q HA 0.110 4.445 4.340 -0.008 0.000 0.237 203 Q C -0.066 175.968 176.000 0.056 0.000 0.987 203 Q CA -0.363 55.456 55.803 0.025 0.000 0.896 203 Q CB 0.541 29.272 28.738 -0.010 0.000 1.241 203 Q HN 0.061 nan 8.270 nan 0.000 0.485 204 N N 1.669 120.369 118.700 -0.001 0.000 2.469 204 N HA 0.015 4.750 4.740 -0.008 0.000 0.239 204 N C 0.249 175.652 175.510 -0.178 0.000 1.053 204 N CA -0.395 52.558 53.050 -0.162 0.000 0.937 204 N CB 1.290 39.568 38.487 -0.348 0.000 1.163 204 N HN 0.638 nan 8.380 nan 0.000 0.509 205 V N 0.885 120.728 119.914 -0.119 0.000 3.510 205 V HA 0.181 4.296 4.120 -0.008 0.000 0.270 205 V C 0.373 176.386 176.094 -0.135 0.000 1.201 205 V CA 0.021 62.262 62.300 -0.098 0.000 1.166 205 V CB -1.518 30.275 31.823 -0.050 0.000 0.825 205 V HN 0.698 nan 8.190 nan 0.000 0.484 206 K N 1.508 121.764 120.400 -0.240 0.000 4.856 206 K HA -0.176 4.139 4.320 -0.008 0.000 0.306 206 K C 1.045 177.540 176.600 -0.175 0.000 0.895 206 K CA 0.688 56.797 56.287 -0.297 0.000 0.963 206 K CB -1.288 31.051 32.500 -0.269 0.000 1.737 206 K HN 0.940 nan 8.250 nan 0.000 0.424 207 S N 0.395 116.037 115.700 -0.096 0.000 2.517 207 S HA 0.057 4.522 4.470 -0.008 0.000 0.214 207 S C 0.261 174.970 174.600 0.182 0.000 0.991 207 S CA 0.322 58.565 58.200 0.072 0.000 0.906 207 S CB -0.069 63.225 63.200 0.156 0.000 0.789 207 S HN 0.532 nan 8.310 nan 0.000 0.513 208 Y N -0.782 119.544 120.300 0.043 0.000 2.615 208 Y HA 0.784 5.329 4.550 -0.008 0.000 0.341 208 Y C -1.565 174.364 175.900 0.048 0.000 1.089 208 Y CA -1.628 56.517 58.100 0.075 0.000 1.049 208 Y CB 0.818 39.366 38.460 0.146 0.000 1.296 208 Y HN -0.034 nan 8.280 nan 0.000 0.470 209 D N 1.492 121.977 120.400 0.141 0.000 2.400 209 D HA 0.235 4.871 4.640 -0.008 0.000 0.272 209 D C -1.928 174.469 176.300 0.162 0.000 1.220 209 D CA 0.021 54.041 54.000 0.034 0.000 0.897 209 D CB 0.348 41.148 40.800 -0.000 0.000 1.134 209 D HN 0.689 nan 8.370 nan 0.000 0.507 210 D N 2.501 123.065 120.400 0.273 0.000 2.470 210 D HA 0.116 4.751 4.640 -0.008 0.000 0.233 210 D C 0.091 176.552 176.300 0.269 0.000 1.372 210 D CA -0.330 53.829 54.000 0.264 0.000 0.994 210 D CB 1.511 42.486 40.800 0.292 0.000 1.377 210 D HN 0.040 nan 8.370 nan 0.000 0.586 211 D N 1.111 121.612 120.400 0.168 0.000 2.263 211 D HA -0.115 4.520 4.640 -0.008 0.000 0.208 211 D C 1.879 178.282 176.300 0.171 0.000 0.971 211 D CA 1.286 55.373 54.000 0.145 0.000 0.867 211 D CB 0.168 41.025 40.800 0.094 0.000 0.929 211 D HN 0.552 nan 8.370 nan 0.000 0.492 212 T N -2.200 112.473 114.554 0.198 0.000 3.148 212 T HA 0.086 4.432 4.350 -0.008 0.000 0.253 212 T C 0.696 175.529 174.700 0.221 0.000 1.134 212 T CA -0.154 62.079 62.100 0.221 0.000 1.051 212 T CB 0.007 69.029 68.868 0.256 0.000 0.959 212 T HN -0.200 nan 8.240 nan 0.000 0.525 213 V N 4.601 124.642 119.914 0.212 0.000 2.294 213 V HA 0.380 4.495 4.120 -0.008 0.000 0.272 213 V C -2.239 173.981 176.094 0.209 0.000 1.027 213 V CA -2.269 60.098 62.300 0.112 0.000 0.823 213 V CB 0.804 32.640 31.823 0.022 0.000 1.030 213 V HN 0.321 nan 8.190 nan 0.000 0.457 214 P HA 0.042 nan 4.420 nan 0.000 0.268 214 P C -0.814 176.630 177.300 0.240 0.000 1.205 214 P CA -0.140 63.060 63.100 0.167 0.000 0.771 214 P CB 0.497 32.247 31.700 0.084 0.000 0.858 215 Y N 3.240 123.633 120.300 0.154 0.000 2.377 215 Y HA 0.219 4.764 4.550 -0.009 0.000 0.330 215 Y C -0.289 175.652 175.900 0.068 0.000 1.108 215 Y CA -0.461 57.732 58.100 0.155 0.000 1.308 215 Y CB 0.600 39.130 38.460 0.118 0.000 1.216 215 Y HN 0.067 nan 8.280 nan 0.000 0.518 216 V N 7.654 127.280 119.914 -0.479 0.000 2.333 216 V HA 0.222 4.337 4.120 -0.008 0.000 0.274 216 V C -0.115 175.562 176.094 -0.694 0.000 1.028 216 V CA -1.170 60.864 62.300 -0.442 0.000 0.851 216 V CB 0.860 32.528 31.823 -0.258 0.000 1.000 216 V HN 0.618 nan 8.190 nan 0.000 0.456 217 K N 5.331 125.464 120.400 -0.444 0.000 2.315 217 K HA 0.367 4.682 4.320 -0.008 0.000 0.291 217 K C -0.482 176.020 176.600 -0.162 0.000 1.074 217 K CA -0.192 55.929 56.287 -0.276 0.000 0.936 217 K CB 0.320 32.769 32.500 -0.085 0.000 1.049 217 K HN 0.577 nan 8.250 nan 0.000 0.471 218 L N 4.130 125.270 121.223 -0.139 0.000 2.380 218 L HA 0.045 4.380 4.340 -0.008 0.000 0.273 218 L C 1.624 178.487 176.870 -0.013 0.000 1.138 218 L CA -0.230 54.571 54.840 -0.066 0.000 0.832 218 L CB 0.899 42.938 42.059 -0.033 0.000 1.124 218 L HN 0.680 nan 8.230 nan 0.000 0.454 219 E N 1.464 121.660 120.200 -0.006 0.000 2.046 219 E HA -0.053 4.292 4.350 -0.008 0.000 0.190 219 E C 0.680 177.306 176.600 0.042 0.000 0.982 219 E CA 0.993 57.399 56.400 0.010 0.000 0.800 219 E CB 0.273 29.971 29.700 -0.004 0.000 0.756 219 E HN 0.698 nan 8.360 nan 0.000 0.449 220 S N -1.000 114.732 115.700 0.054 0.000 2.720 220 S HA 0.541 5.006 4.470 -0.008 0.000 0.287 220 S C -1.092 173.607 174.600 0.165 0.000 1.168 220 S CA -0.875 57.379 58.200 0.090 0.000 0.832 220 S CB 1.480 64.680 63.200 -0.001 0.000 1.166 220 S HN 0.235 nan 8.310 nan 0.000 0.493 221 Y N -1.023 119.275 120.300 -0.002 0.000 2.744 221 Y HA 0.790 5.334 4.550 -0.009 0.000 0.330 221 Y C -0.987 174.944 175.900 0.051 0.000 1.263 221 Y CA -1.300 56.802 58.100 0.003 0.000 1.065 221 Y CB 0.739 39.196 38.460 -0.005 0.000 1.306 221 Y HN 0.832 nan 8.280 nan 0.000 0.459 222 R N 0.661 121.226 120.500 0.109 0.000 2.711 222 R HA 0.495 4.830 4.340 -0.008 0.000 0.284 222 R C -1.519 174.985 176.300 0.340 0.000 0.968 222 R CA -0.960 55.182 56.100 0.070 0.000 0.924 222 R CB 1.938 32.287 30.300 0.081 0.000 1.162 222 R HN 1.085 nan 8.270 nan 0.000 0.465 223 H N -0.083 119.080 119.070 0.155 0.000 2.985 223 H HA 0.503 5.054 4.556 -0.008 0.000 0.360 223 H C -1.101 174.406 175.328 0.298 0.000 1.221 223 H CA -0.953 55.323 56.048 0.380 0.000 1.121 223 H CB 1.158 31.134 29.762 0.355 0.000 1.854 223 H HN 0.255 nan 8.280 nan 0.000 0.551 224 L N 1.302 122.660 121.223 0.225 0.000 2.431 224 L HA 0.368 4.703 4.340 -0.008 0.000 0.260 224 L C 0.749 177.608 176.870 -0.018 0.000 1.098 224 L CA -0.795 54.007 54.840 -0.063 0.000 0.800 224 L CB 1.798 43.742 42.059 -0.193 0.000 1.210 224 L HN 0.799 nan 8.230 nan 0.000 0.465 225 V N -4.415 115.474 119.914 -0.041 0.000 3.451 225 V HA 0.428 4.543 4.120 -0.008 0.000 0.288 225 V C -0.282 175.861 176.094 0.082 0.000 1.502 225 V CA -0.012 62.328 62.300 0.067 0.000 1.026 225 V CB 0.709 32.543 31.823 0.019 0.000 0.840 225 V HN 0.749 nan 8.190 nan 0.000 0.437 226 D N 0.268 120.667 120.400 -0.003 0.000 2.626 226 D HA 0.298 4.933 4.640 -0.008 0.000 0.278 226 D C -1.049 175.011 176.300 -0.400 0.000 1.211 226 D CA -0.582 53.376 54.000 -0.071 0.000 0.903 226 D CB 2.096 42.837 40.800 -0.098 0.000 1.408 226 D HN 0.061 nan 8.370 nan 0.000 0.454 227 N N 1.030 119.375 118.700 -0.592 0.000 2.447 227 N HA 0.090 4.825 4.740 -0.008 0.000 0.263 227 N C -1.590 173.431 175.510 -0.814 0.000 1.226 227 N CA -0.882 51.447 53.050 -1.202 0.000 0.906 227 N CB 1.041 39.212 38.487 -0.527 0.000 1.060 227 N HN 0.162 nan 8.380 nan 0.000 0.468 228 P HA 0.097 nan 4.420 nan 0.000 0.231 228 P C -0.309 176.665 177.300 -0.543 0.000 1.168 228 P CA 0.211 62.983 63.100 -0.546 0.000 0.779 228 P CB -0.044 31.468 31.700 -0.313 0.000 0.844 229 C N -2.034 116.998 119.300 -0.447 0.000 4.614 229 C HA -0.140 4.316 4.460 -0.008 0.000 0.300 229 C C 0.132 174.932 174.990 -0.317 0.000 1.301 229 C CA -0.586 58.249 59.018 -0.305 0.000 2.073 229 C CB -3.583 23.993 27.740 -0.274 0.000 1.219 229 C HN 0.154 nan 8.230 nan 0.000 0.772 230 F N 0.222 120.126 119.950 -0.078 0.000 2.379 230 F HA 0.657 5.177 4.527 -0.012 0.000 0.332 230 F C 0.517 176.311 175.800 -0.011 0.000 1.096 230 F CA -0.652 57.326 58.000 -0.037 0.000 1.105 230 F CB 0.563 39.553 39.000 -0.017 0.000 1.189 230 F HN 0.133 nan 8.300 nan 0.000 0.515 231 L N 4.250 125.587 121.223 0.191 0.000 2.317 231 L HA 0.582 4.917 4.340 -0.008 0.000 0.281 231 L C -1.474 175.441 176.870 0.075 0.000 1.024 231 L CA -1.034 53.867 54.840 0.100 0.000 0.810 231 L CB 1.717 43.803 42.059 0.047 0.000 1.240 231 L HN 0.562 nan 8.230 nan 0.000 0.427 232 L N 4.481 125.728 121.223 0.040 0.000 2.617 232 L HA 0.394 4.729 4.340 -0.008 0.000 0.259 232 L C -0.704 176.151 176.870 -0.025 0.000 0.995 232 L CA -0.286 54.552 54.840 -0.003 0.000 0.899 232 L CB 1.236 43.292 42.059 -0.005 0.000 1.181 232 L HN 0.493 nan 8.230 nan 0.000 0.437 233 D N 3.011 123.391 120.400 -0.034 0.000 2.377 233 D HA 0.525 5.160 4.640 -0.008 0.000 0.245 233 D C 0.163 176.423 176.300 -0.068 0.000 1.196 233 D CA 0.432 54.409 54.000 -0.039 0.000 0.962 233 D CB 1.785 42.571 40.800 -0.024 0.000 1.127 233 D HN 0.769 nan 8.370 nan 0.000 0.471 234 A N 0.042 122.817 122.820 -0.074 0.000 2.565 234 A HA 0.446 4.761 4.320 -0.008 0.000 0.237 234 A C 1.412 178.959 177.584 -0.062 0.000 1.053 234 A CA 0.712 52.679 52.037 -0.116 0.000 0.755 234 A CB -0.612 18.354 19.000 -0.058 0.000 0.980 234 A HN 1.119 nan 8.150 nan 0.000 0.506 235 G N 1.570 110.324 108.800 -0.076 0.000 2.189 235 G HA2 -0.040 3.915 3.960 -0.008 0.000 0.267 235 G HA3 -0.040 3.915 3.960 -0.008 0.000 0.267 235 G C 0.961 175.823 174.900 -0.064 0.000 0.975 235 G CA 0.768 45.846 45.100 -0.038 0.000 0.644 235 G HN 2.033 nan 8.290 nan 0.000 0.537 236 G N -0.409 108.342 108.800 -0.082 0.000 2.544 236 G HA2 0.546 4.501 3.960 -0.008 0.000 0.242 236 G HA3 0.546 4.501 3.960 -0.008 0.000 0.242 236 G C -0.006 174.819 174.900 -0.125 0.000 1.247 236 G CA -0.094 44.950 45.100 -0.094 0.000 0.840 236 G HN 0.821 nan 8.290 nan 0.000 0.578 237 I N 0.614 121.100 120.570 -0.140 0.000 2.582 237 I HA 0.567 4.732 4.170 -0.008 0.000 0.292 237 I C 0.424 176.439 176.117 -0.169 0.000 1.066 237 I CA -0.891 60.312 61.300 -0.163 0.000 1.053 237 I CB 2.413 40.320 38.000 -0.156 0.000 1.241 237 I HN 0.629 nan 8.210 nan 0.000 0.421 238 G N 3.990 112.671 108.800 -0.197 0.000 2.481 238 G HA2 0.660 4.615 3.960 -0.008 0.000 0.315 238 G HA3 0.660 4.615 3.960 -0.008 0.000 0.315 238 G C -1.439 173.335 174.900 -0.210 0.000 1.231 238 G CA -0.504 44.462 45.100 -0.223 0.000 0.968 238 G HN 0.314 nan 8.290 nan 0.000 0.482 239 V N 2.365 122.158 119.914 -0.202 0.000 2.376 239 V HA 0.429 4.544 4.120 -0.008 0.000 0.287 239 V C -0.155 175.759 176.094 -0.300 0.000 1.015 239 V CA -0.462 61.728 62.300 -0.183 0.000 0.834 239 V CB 1.004 32.801 31.823 -0.042 0.000 1.001 239 V HN 0.560 nan 8.190 nan 0.000 0.428 240 L N 3.791 124.740 121.223 -0.456 0.000 2.331 240 L HA 0.855 5.190 4.340 -0.008 0.000 0.275 240 L C 0.329 176.874 176.870 -0.543 0.000 1.022 240 L CA 0.107 54.500 54.840 -0.744 0.000 0.812 240 L CB 2.016 43.159 42.059 -1.527 0.000 1.257 240 L HN 0.762 nan 8.230 nan 0.000 0.435 241 S N 0.573 116.077 115.700 -0.327 0.000 3.636 241 S HA 0.565 5.030 4.470 -0.008 0.000 0.304 241 S C -2.129 172.149 174.600 -0.536 0.000 1.165 241 S CA -0.378 57.655 58.200 -0.278 0.000 1.244 241 S CB 0.686 63.824 63.200 -0.104 0.000 1.621 241 S HN 0.372 nan 8.310 nan 0.000 0.537 242 Y N 0.592 120.975 120.300 0.139 0.000 2.482 242 Y HA 0.702 5.248 4.550 -0.007 0.000 0.334 242 Y C 0.137 176.015 175.900 -0.037 0.000 1.091 242 Y CA -0.363 57.787 58.100 0.084 0.000 1.027 242 Y CB 1.668 40.169 38.460 0.068 0.000 1.306 242 Y HN 0.838 nan 8.280 nan 0.000 0.446 243 A N 1.014 123.893 122.820 0.097 0.000 2.371 243 A HA 0.428 4.743 4.320 -0.008 0.000 0.257 243 A C -0.118 177.422 177.584 -0.074 0.000 1.089 243 A CA -0.192 51.772 52.037 -0.121 0.000 0.794 243 A CB -0.554 18.385 19.000 -0.102 0.000 1.029 243 A HN 1.094 nan 8.150 nan 0.000 0.488 244 H N 0.902 119.916 119.070 -0.093 0.000 2.690 244 H HA -0.192 4.359 4.556 -0.008 0.000 0.309 244 H C 0.346 175.673 175.328 -0.002 0.000 1.138 244 H CA 1.109 57.113 56.048 -0.074 0.000 1.142 244 H CB -2.113 27.676 29.762 0.046 0.000 1.410 244 H HN 0.943 nan 8.280 nan 0.000 0.409 245 H N -3.150 115.998 119.070 0.130 0.000 3.010 245 H HA -0.198 4.353 4.556 -0.008 0.000 0.272 245 H C 0.288 175.642 175.328 0.043 0.000 1.151 245 H CA 1.053 57.151 56.048 0.084 0.000 1.159 245 H CB -1.311 28.489 29.762 0.064 0.000 1.295 245 H HN 0.643 nan 8.280 nan 0.000 0.344 246 N N 0.990 119.770 118.700 0.133 0.000 2.476 246 N HA 0.143 4.878 4.740 -0.008 0.000 0.257 246 N C 0.995 176.492 175.510 -0.022 0.000 0.970 246 N CA -0.304 52.785 53.050 0.065 0.000 0.938 246 N CB 0.720 39.275 38.487 0.114 0.000 1.144 246 N HN 0.245 nan 8.380 nan 0.000 0.500 247 I N 2.329 122.752 120.570 -0.245 0.000 2.916 247 I HA -0.054 4.111 4.170 -0.008 0.000 0.267 247 I C 0.632 176.668 176.117 -0.135 0.000 1.263 247 I CA 1.351 62.299 61.300 -0.587 0.000 1.471 247 I CB 0.157 37.818 38.000 -0.566 0.000 1.089 247 I HN 0.380 nan 8.210 nan 0.000 0.468 248 D N 1.122 121.504 120.400 -0.031 0.000 2.355 248 D HA -0.027 4.608 4.640 -0.008 0.000 0.218 248 D C 0.320 176.657 176.300 0.063 0.000 1.004 248 D CA 0.642 54.648 54.000 0.011 0.000 0.880 248 D CB 0.076 40.875 40.800 -0.002 0.000 0.911 248 D HN 0.568 nan 8.370 nan 0.000 0.528 249 E N 1.413 121.704 120.200 0.152 0.000 3.167 249 E HA 0.163 4.509 4.350 -0.008 0.000 0.212 249 E C -2.418 174.309 176.600 0.212 0.000 1.143 249 E CA -1.751 54.743 56.400 0.156 0.000 1.002 249 E CB 1.551 31.356 29.700 0.175 0.000 1.315 249 E HN 0.088 nan 8.360 nan 0.000 0.422 250 P HA 0.083 nan 4.420 nan 0.000 0.267 250 P C -0.735 176.622 177.300 0.094 0.000 1.200 250 P CA 0.044 63.088 63.100 -0.093 0.000 0.772 250 P CB 1.273 32.622 31.700 -0.585 0.000 0.855 251 A N 2.755 125.709 122.820 0.224 0.000 2.594 251 A HA 0.551 4.866 4.320 -0.008 0.000 0.295 251 A C -1.406 176.286 177.584 0.180 0.000 1.071 251 A CA -0.840 51.343 52.037 0.244 0.000 0.685 251 A CB 1.112 20.177 19.000 0.109 0.000 1.285 251 A HN 0.555 nan 8.150 nan 0.000 0.405 252 L N 1.084 122.335 121.223 0.047 0.000 2.276 252 L HA 0.547 4.882 4.340 -0.008 0.000 0.286 252 L C 0.286 177.082 176.870 -0.123 0.000 1.061 252 L CA -0.304 54.416 54.840 -0.200 0.000 0.807 252 L CB 0.981 42.737 42.059 -0.504 0.000 1.177 252 L HN 0.878 nan 8.230 nan 0.000 0.429 253 E N 4.904 125.019 120.200 -0.142 0.000 2.259 253 E HA 0.263 4.608 4.350 -0.008 0.000 0.281 253 E C -1.114 175.434 176.600 -0.087 0.000 1.027 253 E CA -0.541 55.804 56.400 -0.093 0.000 0.838 253 E CB 1.012 30.662 29.700 -0.082 0.000 1.066 253 E HN 0.640 nan 8.360 nan 0.000 0.401 254 L N 4.495 125.679 121.223 -0.064 0.000 2.356 254 L HA 0.341 4.677 4.340 -0.008 0.000 0.282 254 L C 0.000 176.832 176.870 -0.064 0.000 1.132 254 L CA -0.483 54.319 54.840 -0.063 0.000 0.923 254 L CB 0.418 42.448 42.059 -0.049 0.000 1.278 254 L HN 0.539 nan 8.230 nan 0.000 0.436 255 A N 2.512 125.294 122.820 -0.063 0.000 2.320 255 A HA 0.658 4.973 4.320 -0.008 0.000 0.287 255 A C 0.697 178.222 177.584 -0.098 0.000 1.181 255 A CA -0.140 51.875 52.037 -0.037 0.000 0.831 255 A CB 0.620 19.658 19.000 0.064 0.000 1.102 255 A HN 0.636 nan 8.150 nan 0.000 0.513 256 G N 1.688 110.412 108.800 -0.126 0.000 2.588 256 G HA2 0.458 4.413 3.960 -0.008 0.000 0.278 256 G HA3 0.458 4.413 3.960 -0.008 0.000 0.278 256 G C -0.897 173.824 174.900 -0.298 0.000 1.307 256 G CA -0.711 44.243 45.100 -0.243 0.000 1.016 256 G HN 0.536 nan 8.290 nan 0.000 0.503 257 P HA 0.042 nan 4.420 nan 0.000 0.228 257 P C -0.345 176.868 177.300 -0.145 0.000 1.151 257 P CA 0.908 63.782 63.100 -0.377 0.000 0.770 257 P CB -0.145 31.334 31.700 -0.369 0.000 0.786 258 F N -3.220 116.795 119.950 0.108 0.000 2.619 258 F HA 0.517 5.041 4.527 -0.006 0.000 0.308 258 F C -0.679 175.171 175.800 0.084 0.000 1.097 258 F CA -1.965 56.108 58.000 0.121 0.000 0.953 258 F CB 0.770 39.816 39.000 0.077 0.000 1.287 258 F HN -0.474 nan 8.300 nan 0.000 0.446 259 V N 1.705 121.792 119.914 0.288 0.000 2.614 259 V HA 0.297 4.413 4.120 -0.008 0.000 0.291 259 V C 0.238 176.437 176.094 0.175 0.000 1.049 259 V CA -0.248 62.152 62.300 0.166 0.000 1.038 259 V CB 1.198 33.071 31.823 0.082 0.000 0.980 259 V HN 0.870 nan 8.190 nan 0.000 0.481 260 S N 5.720 121.502 115.700 0.136 0.000 2.537 260 S HA 0.437 4.902 4.470 -0.008 0.000 0.275 260 S C -2.218 172.431 174.600 0.083 0.000 1.272 260 S CA -0.798 57.469 58.200 0.112 0.000 1.050 260 S CB 1.163 64.422 63.200 0.098 0.000 0.961 260 S HN 0.648 nan 8.310 nan 0.000 0.496 261 P HA 0.188 nan 4.420 nan 0.000 0.269 261 P C -2.064 175.270 177.300 0.057 0.000 1.215 261 P CA -1.242 61.888 63.100 0.049 0.000 0.780 261 P CB -0.029 31.690 31.700 0.031 0.000 0.898 262 P HA -0.217 nan 4.420 nan 0.000 0.216 262 P C 1.342 178.668 177.300 0.043 0.000 1.150 262 P CA 1.438 64.572 63.100 0.057 0.000 0.843 262 P CB -0.251 31.438 31.700 -0.018 0.000 0.787 263 E N -0.099 120.116 120.200 0.025 0.000 2.333 263 E HA -0.196 4.149 4.350 -0.008 0.000 0.198 263 E C 0.941 177.561 176.600 0.032 0.000 1.007 263 E CA 1.214 57.628 56.400 0.022 0.000 0.845 263 E CB -0.553 29.155 29.700 0.013 0.000 0.766 263 E HN 0.301 nan 8.360 nan 0.000 0.507 264 E N 0.772 120.997 120.200 0.041 0.000 2.526 264 E HA 0.120 4.465 4.350 -0.008 0.000 0.208 264 E C 0.086 176.716 176.600 0.051 0.000 0.997 264 E CA -0.136 56.289 56.400 0.043 0.000 0.961 264 E CB 0.539 30.264 29.700 0.041 0.000 1.030 264 E HN 0.372 nan 8.360 nan 0.000 0.483 265 E N 0.914 121.152 120.200 0.063 0.000 2.408 265 E HA 0.122 4.467 4.350 -0.008 0.000 0.259 265 E C -0.589 176.036 176.600 0.041 0.000 1.110 265 E CA 0.245 56.684 56.400 0.064 0.000 0.929 265 E CB 0.645 30.408 29.700 0.106 0.000 0.971 265 E HN -0.222 nan 8.360 nan 0.000 0.438 266 S N 2.722 118.427 115.700 0.008 0.000 2.406 266 S HA 0.204 4.669 4.470 -0.008 0.000 0.224 266 S C -0.861 173.680 174.600 -0.097 0.000 1.426 266 S CA -0.421 57.760 58.200 -0.031 0.000 1.179 266 S CB 0.910 64.091 63.200 -0.032 0.000 1.042 266 S HN 0.433 nan 8.310 nan 0.000 0.479 267 Q N 1.576 121.328 119.800 -0.081 0.000 2.372 267 Q HA 0.384 4.719 4.340 -0.008 0.000 0.273 267 Q C -1.090 174.880 176.000 -0.051 0.000 1.078 267 Q CA -0.752 54.970 55.803 -0.136 0.000 0.806 267 Q CB 1.496 30.174 28.738 -0.099 0.000 1.332 267 Q HN 0.706 nan 8.270 nan 0.000 0.435 268 H N 0.177 119.310 119.070 0.104 0.000 2.690 268 H HA 0.291 4.842 4.556 -0.008 0.000 0.365 268 H C 0.640 176.111 175.328 0.239 0.000 1.142 268 H CA 0.175 56.308 56.048 0.141 0.000 1.417 268 H CB 0.730 30.568 29.762 0.127 0.000 1.446 268 H HN 0.768 nan 8.280 nan 0.000 0.599 269 G N 0.650 109.615 108.800 0.275 0.000 2.667 269 G HA2 -0.018 3.937 3.960 -0.008 0.000 0.250 269 G HA3 -0.018 3.937 3.960 -0.008 0.000 0.250 269 G C -0.155 174.703 174.900 -0.071 0.000 1.212 269 G CA -0.431 44.767 45.100 0.163 0.000 0.874 269 G HN 0.633 nan 8.290 nan 0.000 0.561 270 D N -1.584 118.604 120.400 -0.353 0.000 2.383 270 D HA 0.494 5.129 4.640 -0.008 0.000 0.248 270 D C 0.692 176.818 176.300 -0.290 0.000 1.170 270 D CA 0.586 54.145 54.000 -0.735 0.000 0.977 270 D CB 1.227 41.686 40.800 -0.568 0.000 1.120 270 D HN 0.578 nan 8.370 nan 0.000 0.481 271 V N 0.000 119.770 119.914 -0.240 0.000 2.409 271 V HA 0.000 4.115 4.120 -0.008 0.000 0.244 271 V CA 0.000 62.233 62.300 -0.111 0.000 1.235 271 V CB 0.000 31.778 31.823 -0.075 0.000 1.184 271 V HN 0.000 nan 8.190 nan 0.000 0.556