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 1yjq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKITVLGCGA LGQLWLTALC KQGHEVQGWL RVPQPYCSVN LVETDGSIFN DATA SEQUENCE ESLTANDPDF LATSDLLLVT LKAWQVSDAV KSLASTLPVT TPILLIHNGM DATA SEQUENCE GTIEELQNIQ QPLLMGTTTH AARRDGNVII HVANGITHIG PARQQDGDYS DATA SEQUENCE YLADILQTVL PDVAWHNNIR AELWRKLAVN CVINPLTAIW NCPNGELRHH DATA SEQUENCE PQEIMQICEE VAAVIEREGH HTSAEDLRDY VMQVIDATAE NISSMLQDIR DATA SEQUENCE ALRHTEIDYI NGFLLRRARA HGIAVPENTR LFEMVKRKES EYE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.444 176.300 0.240 0.000 1.140 1 M CA 0.000 55.485 55.300 0.309 0.000 0.988 1 M CB 0.000 32.771 32.600 0.285 0.000 1.302 2 K N 4.008 124.474 120.400 0.110 0.000 2.253 2 K HA 0.705 5.108 4.320 0.138 0.000 0.277 2 K C -1.780 174.887 176.600 0.112 0.000 1.053 2 K CA -0.300 56.026 56.287 0.065 0.000 0.892 2 K CB 0.640 33.063 32.500 -0.128 0.000 1.102 2 K HN 0.651 nan 8.250 nan 0.000 0.469 3 I N 2.897 123.606 120.570 0.232 0.000 2.545 3 I HA 0.200 4.453 4.170 0.138 0.000 0.292 3 I C -0.391 175.911 176.117 0.309 0.000 1.040 3 I CA -0.791 60.624 61.300 0.192 0.000 1.068 3 I CB 2.449 40.503 38.000 0.090 0.000 1.251 3 I HN 0.482 nan 8.210 nan 0.000 0.424 4 T N 5.253 119.939 114.554 0.220 0.000 2.749 4 T HA 0.397 4.830 4.350 0.138 0.000 0.287 4 T C -0.257 174.488 174.700 0.076 0.000 0.970 4 T CA -0.404 61.809 62.100 0.187 0.000 0.980 4 T CB 1.300 70.288 68.868 0.200 0.000 0.924 4 T HN 0.179 nan 8.240 nan 0.000 0.456 5 V N 5.322 125.282 119.914 0.075 0.000 2.333 5 V HA 0.322 4.525 4.120 0.138 0.000 0.274 5 V C -0.095 176.044 176.094 0.074 0.000 1.028 5 V CA -0.820 61.503 62.300 0.037 0.000 0.851 5 V CB 0.917 32.767 31.823 0.045 0.000 1.000 5 V HN 0.652 nan 8.190 nan 0.000 0.456 6 L N 5.516 126.757 121.223 0.031 0.000 2.261 6 L HA 0.813 5.236 4.340 0.138 0.000 0.289 6 L C 0.533 177.412 176.870 0.015 0.000 1.059 6 L CA 0.767 55.641 54.840 0.055 0.000 0.816 6 L CB 0.444 42.480 42.059 -0.038 0.000 1.191 6 L HN 0.906 nan 8.230 nan 0.000 0.431 7 G N 3.568 112.393 108.800 0.042 0.000 2.826 7 G HA2 -0.160 3.883 3.960 0.138 0.000 0.623 7 G HA3 -0.160 3.883 3.960 0.138 0.000 0.623 7 G C -0.133 174.773 174.900 0.010 0.000 1.127 7 G CA -0.371 44.728 45.100 -0.003 0.000 1.165 7 G HN 0.783 nan 8.290 nan 0.000 0.504 8 C N 2.970 122.277 119.300 0.012 0.000 2.365 8 C HA 0.630 5.173 4.460 0.138 0.000 0.386 8 C C 1.854 176.856 174.990 0.019 0.000 1.357 8 C CA 0.144 59.175 59.018 0.022 0.000 1.747 8 C CB -1.245 26.503 27.740 0.012 0.000 2.487 8 C HN 1.054 nan 8.230 nan 0.000 0.585 9 G N 0.425 109.234 108.800 0.015 0.000 2.773 9 G HA2 0.489 4.532 3.960 0.138 0.000 0.186 9 G HA3 0.489 4.532 3.960 0.138 0.000 0.186 9 G C 1.200 176.117 174.900 0.028 0.000 1.411 9 G CA 0.518 45.628 45.100 0.016 0.000 1.054 9 G HN 0.387 nan 8.290 nan 0.000 0.579 10 A N -0.979 121.858 122.820 0.028 0.000 1.845 10 A HA 0.025 4.428 4.320 0.138 0.000 0.215 10 A C 2.396 179.997 177.584 0.028 0.000 1.195 10 A CA 1.880 53.935 52.037 0.030 0.000 0.616 10 A CB -0.793 18.228 19.000 0.035 0.000 0.832 10 A HN 0.481 nan 8.150 nan 0.000 0.443 11 L N -0.038 121.214 121.223 0.049 0.000 2.056 11 L HA -0.003 4.420 4.340 0.138 0.000 0.207 11 L C 2.526 179.492 176.870 0.161 0.000 1.078 11 L CA 2.099 56.994 54.840 0.092 0.000 0.749 11 L CB -0.950 41.185 42.059 0.127 0.000 0.901 11 L HN 0.358 nan 8.230 nan 0.000 0.433 12 G N -1.726 107.144 108.800 0.117 0.000 2.422 12 G HA2 -0.273 3.770 3.960 0.138 0.000 0.218 12 G HA3 -0.273 3.770 3.960 0.138 0.000 0.218 12 G C 1.496 176.462 174.900 0.110 0.000 1.146 12 G CA 0.686 45.861 45.100 0.125 0.000 0.769 12 G HN 0.490 nan 8.290 nan 0.000 0.547 13 Q N -0.813 119.023 119.800 0.060 0.000 2.172 13 Q HA 0.042 4.465 4.340 0.138 0.000 0.200 13 Q C 2.449 178.435 176.000 -0.023 0.000 0.964 13 Q CA 0.613 56.441 55.803 0.043 0.000 0.855 13 Q CB -0.185 28.582 28.738 0.048 0.000 0.918 13 Q HN 0.415 nan 8.270 nan 0.000 0.444 14 L N -0.325 120.845 121.223 -0.089 0.000 1.989 14 L HA -0.170 4.253 4.340 0.138 0.000 0.211 14 L C 1.611 178.275 176.870 -0.343 0.000 1.071 14 L CA 1.943 56.611 54.840 -0.286 0.000 0.749 14 L CB -0.638 41.173 42.059 -0.414 0.000 0.890 14 L HN 0.262 nan 8.230 nan 0.000 0.431 15 W N -0.574 120.624 121.300 -0.171 0.000 2.381 15 W HA -0.114 4.620 4.660 0.123 0.000 0.301 15 W C 2.487 178.928 176.519 -0.129 0.000 1.205 15 W CA 1.160 58.411 57.345 -0.158 0.000 1.285 15 W CB -0.354 29.032 29.460 -0.124 0.000 1.133 15 W HN 0.099 nan 8.180 nan 0.000 0.521 16 L N -0.536 120.762 121.223 0.124 0.000 2.012 16 L HA -0.278 4.145 4.340 0.138 0.000 0.210 16 L C 2.412 179.239 176.870 -0.071 0.000 1.073 16 L CA 1.766 56.645 54.840 0.065 0.000 0.748 16 L CB -1.312 40.800 42.059 0.089 0.000 0.891 16 L HN -0.051 nan 8.230 nan 0.000 0.431 17 T N -0.304 114.126 114.554 -0.208 0.000 2.674 17 T HA -0.206 4.227 4.350 0.138 0.000 0.265 17 T C 1.970 176.366 174.700 -0.506 0.000 1.039 17 T CA 1.435 63.169 62.100 -0.609 0.000 1.150 17 T CB -0.334 68.228 68.868 -0.510 0.000 0.864 17 T HN 0.461 nan 8.240 nan 0.000 0.427 18 A N 0.986 123.603 122.820 -0.338 0.000 1.940 18 A HA -0.024 4.379 4.320 0.138 0.000 0.219 18 A C 2.306 179.829 177.584 -0.102 0.000 1.176 18 A CA 1.323 53.207 52.037 -0.256 0.000 0.631 18 A CB -0.867 17.918 19.000 -0.359 0.000 0.814 18 A HN 0.483 nan 8.150 nan 0.000 0.446 19 L N -1.169 120.042 121.223 -0.019 0.000 2.093 19 L HA -0.204 4.219 4.340 0.138 0.000 0.208 19 L C 2.656 179.605 176.870 0.132 0.000 1.085 19 L CA 1.073 55.979 54.840 0.110 0.000 0.755 19 L CB -0.560 41.572 42.059 0.121 0.000 0.904 19 L HN 0.474 nan 8.230 nan 0.000 0.435 20 C N -0.069 119.242 119.300 0.018 0.000 2.440 20 C HA -0.135 4.408 4.460 0.138 0.000 0.278 20 C C 2.673 177.676 174.990 0.021 0.000 1.295 20 C CA 0.649 59.695 59.018 0.046 0.000 1.738 20 C CB -0.688 27.079 27.740 0.046 0.000 1.987 20 C HN 0.409 nan 8.230 nan 0.000 0.492 21 K N 0.192 120.546 120.400 -0.078 0.000 2.362 21 K HA -0.093 4.310 4.320 0.138 0.000 0.200 21 K C 1.632 178.241 176.600 0.015 0.000 1.046 21 K CA 0.825 57.087 56.287 -0.041 0.000 0.952 21 K CB -0.034 32.405 32.500 -0.102 0.000 0.753 21 K HN 0.517 nan 8.250 nan 0.000 0.466 22 Q N -0.803 119.033 119.800 0.060 0.000 2.247 22 Q HA 0.116 4.539 4.340 0.138 0.000 0.204 22 Q C 0.800 176.784 176.000 -0.026 0.000 0.872 22 Q CA 0.438 56.280 55.803 0.064 0.000 0.951 22 Q CB 1.442 30.285 28.738 0.176 0.000 1.099 22 Q HN 0.457 nan 8.270 nan 0.000 0.501 23 G N 1.231 110.038 108.800 0.012 0.000 2.143 23 G HA2 -0.222 3.821 3.960 0.138 0.000 0.249 23 G HA3 -0.222 3.821 3.960 0.138 0.000 0.249 23 G C 0.008 174.878 174.900 -0.050 0.000 0.981 23 G CA -0.122 44.965 45.100 -0.023 0.000 0.665 23 G HN 0.423 nan 8.290 nan 0.000 0.528 24 H N 0.622 119.735 119.070 0.072 0.000 2.732 24 H HA 0.273 4.912 4.556 0.138 0.000 0.351 24 H C 0.513 175.913 175.328 0.120 0.000 1.090 24 H CA 0.237 56.338 56.048 0.089 0.000 1.431 24 H CB 1.055 30.873 29.762 0.094 0.000 1.447 24 H HN 0.482 nan 8.280 nan 0.000 0.582 25 E N 2.960 123.312 120.200 0.253 0.000 2.217 25 E HA 0.250 4.683 4.350 0.138 0.000 0.279 25 E C -0.591 176.257 176.600 0.413 0.000 1.068 25 E CA -0.533 56.034 56.400 0.277 0.000 0.882 25 E CB 0.434 30.257 29.700 0.205 0.000 1.039 25 E HN 0.409 nan 8.360 nan 0.000 0.418 26 V N 1.540 121.680 119.914 0.377 0.000 3.074 26 V HA 0.665 4.868 4.120 0.138 0.000 0.314 26 V C -0.949 175.110 176.094 -0.057 0.000 1.117 26 V CA -0.851 61.621 62.300 0.287 0.000 1.014 26 V CB 1.710 33.636 31.823 0.171 0.000 1.057 26 V HN 0.801 nan 8.190 nan 0.000 0.438 27 Q N 1.453 121.103 119.800 -0.251 0.000 2.456 27 Q HA 0.795 5.218 4.340 0.138 0.000 0.284 27 Q C -0.361 175.574 176.000 -0.107 0.000 1.061 27 Q CA -0.509 55.061 55.803 -0.390 0.000 0.799 27 Q CB 2.011 30.193 28.738 -0.926 0.000 1.445 27 Q HN 1.275 nan 8.270 nan 0.000 0.411 28 G N 0.399 109.155 108.800 -0.073 0.000 2.477 28 G HA2 0.463 4.506 3.960 0.138 0.000 0.304 28 G HA3 0.463 4.506 3.960 0.138 0.000 0.304 28 G C -1.731 173.204 174.900 0.059 0.000 1.175 28 G CA -0.561 44.543 45.100 0.007 0.000 0.907 28 G HN 0.514 nan 8.290 nan 0.000 0.509 29 W N 1.757 123.014 121.300 -0.072 0.000 2.884 29 W HA 0.545 5.287 4.660 0.136 0.000 0.336 29 W C -1.717 174.760 176.519 -0.070 0.000 1.038 29 W CA -0.639 56.664 57.345 -0.071 0.000 1.247 29 W CB 1.467 30.891 29.460 -0.060 0.000 1.351 29 W HN 0.310 nan 8.180 nan 0.000 0.446 30 L N 4.997 126.075 121.223 -0.242 0.000 2.334 30 L HA 0.469 4.892 4.340 0.138 0.000 0.270 30 L C 1.676 178.503 176.870 -0.073 0.000 1.018 30 L CA -0.697 54.067 54.840 -0.127 0.000 0.811 30 L CB 1.778 43.722 42.059 -0.192 0.000 1.271 30 L HN 0.485 nan 8.230 nan 0.000 0.443 31 R N 0.849 121.334 120.500 -0.026 0.000 2.082 31 R HA -0.036 4.387 4.340 0.138 0.000 0.234 31 R C 0.116 176.396 176.300 -0.033 0.000 1.136 31 R CA 1.123 57.219 56.100 -0.007 0.000 0.935 31 R CB 0.063 30.353 30.300 -0.017 0.000 0.842 31 R HN 0.440 nan 8.270 nan 0.000 0.430 32 V N 3.726 123.601 119.914 -0.066 0.000 2.339 32 V HA 0.236 4.439 4.120 0.138 0.000 0.261 32 V C -2.183 173.825 176.094 -0.143 0.000 1.058 32 V CA -1.692 60.559 62.300 -0.081 0.000 0.897 32 V CB 0.887 32.668 31.823 -0.069 0.000 1.052 32 V HN 0.278 nan 8.190 nan 0.000 0.480 33 P HA 0.094 nan 4.420 nan 0.000 0.262 33 P C -0.336 176.813 177.300 -0.251 0.000 1.182 33 P CA 0.437 63.386 63.100 -0.253 0.000 0.761 33 P CB 0.393 31.963 31.700 -0.217 0.000 0.795 34 Q N 3.842 123.447 119.800 -0.325 0.000 2.501 34 Q HA 0.298 4.721 4.340 0.138 0.000 0.288 34 Q C -2.159 173.611 176.000 -0.384 0.000 1.051 34 Q CA -1.843 53.739 55.803 -0.367 0.000 0.788 34 Q CB 1.033 29.476 28.738 -0.492 0.000 1.469 34 Q HN 0.151 nan 8.270 nan 0.000 0.416 35 P HA -0.001 nan 4.420 nan 0.000 0.237 35 P C -0.730 176.513 177.300 -0.096 0.000 1.178 35 P CA 1.057 64.048 63.100 -0.182 0.000 0.766 35 P CB 0.023 31.706 31.700 -0.028 0.000 0.876 36 Y N -2.426 117.799 120.300 -0.125 0.000 2.609 36 Y HA 0.602 5.234 4.550 0.137 0.000 0.336 36 Y C -0.863 174.976 175.900 -0.101 0.000 1.129 36 Y CA -2.421 55.615 58.100 -0.108 0.000 1.040 36 Y CB 0.246 38.659 38.460 -0.078 0.000 1.310 36 Y HN -0.107 nan 8.280 nan 0.000 0.460 37 C N -0.297 119.083 119.300 0.133 0.000 2.707 37 C HA 0.890 5.433 4.460 0.138 0.000 0.313 37 C C -0.507 174.575 174.990 0.154 0.000 1.209 37 C CA -0.804 58.255 59.018 0.068 0.000 1.635 37 C CB 1.282 29.018 27.740 -0.008 0.000 2.206 37 C HN 0.879 nan 8.230 nan 0.000 0.485 38 S N 1.298 117.068 115.700 0.117 0.000 2.438 38 S HA 0.611 5.164 4.470 0.138 0.000 0.293 38 S C -0.301 174.345 174.600 0.076 0.000 1.141 38 S CA -0.370 57.888 58.200 0.097 0.000 1.080 38 S CB 1.013 64.265 63.200 0.087 0.000 0.978 38 S HN 0.701 nan 8.310 nan 0.000 0.479 39 V N 4.370 124.332 119.914 0.080 0.000 2.409 39 V HA 0.463 4.665 4.120 0.138 0.000 0.291 39 V C -0.451 175.708 176.094 0.108 0.000 1.020 39 V CA -0.762 61.615 62.300 0.129 0.000 0.848 39 V CB 1.539 33.509 31.823 0.245 0.000 0.990 39 V HN 0.797 nan 8.190 nan 0.000 0.430 40 N N 4.057 122.820 118.700 0.106 0.000 2.648 40 N HA 0.578 5.401 4.740 0.138 0.000 0.261 40 N C -1.369 174.202 175.510 0.102 0.000 1.138 40 N CA -0.177 52.922 53.050 0.083 0.000 0.804 40 N CB 1.428 39.943 38.487 0.047 0.000 1.237 40 N HN 0.672 nan 8.380 nan 0.000 0.532 41 L N 2.384 123.697 121.223 0.150 0.000 2.385 41 L HA 0.681 5.104 4.340 0.138 0.000 0.273 41 L C -1.264 175.673 176.870 0.111 0.000 0.990 41 L CA -0.787 54.121 54.840 0.114 0.000 0.821 41 L CB 1.637 43.754 42.059 0.095 0.000 1.279 41 L HN 0.085 nan 8.230 nan 0.000 0.412 42 V N 4.588 124.553 119.914 0.085 0.000 2.347 42 V HA 0.421 4.624 4.120 0.138 0.000 0.280 42 V C 0.262 176.413 176.094 0.095 0.000 1.021 42 V CA -0.726 61.622 62.300 0.081 0.000 0.847 42 V CB 1.058 32.918 31.823 0.061 0.000 0.990 42 V HN 0.685 nan 8.190 nan 0.000 0.444 43 E N 2.346 122.603 120.200 0.094 0.000 2.376 43 E HA 0.140 4.573 4.350 0.138 0.000 0.254 43 E C 1.455 178.101 176.600 0.076 0.000 1.213 43 E CA 0.457 56.929 56.400 0.120 0.000 0.945 43 E CB 1.238 30.994 29.700 0.093 0.000 1.057 43 E HN 0.845 nan 8.360 nan 0.000 0.479 44 T N -1.785 112.792 114.554 0.039 0.000 2.881 44 T HA -0.179 4.254 4.350 0.138 0.000 0.270 44 T C 0.829 175.516 174.700 -0.021 0.000 1.068 44 T CA 1.299 63.367 62.100 -0.053 0.000 1.131 44 T CB -0.086 68.691 68.868 -0.151 0.000 0.871 44 T HN 0.394 nan 8.240 nan 0.000 0.479 45 D N 0.864 121.266 120.400 0.004 0.000 2.336 45 D HA 0.250 4.973 4.640 0.138 0.000 0.228 45 D C 1.617 177.927 176.300 0.016 0.000 1.120 45 D CA 0.342 54.346 54.000 0.007 0.000 0.839 45 D CB -0.703 40.104 40.800 0.012 0.000 0.932 45 D HN 0.543 nan 8.370 nan 0.000 0.509 46 G N 0.511 109.324 108.800 0.022 0.000 2.245 46 G HA2 -0.340 3.703 3.960 0.138 0.000 0.264 46 G HA3 -0.340 3.703 3.960 0.138 0.000 0.264 46 G C 0.512 175.434 174.900 0.037 0.000 0.985 46 G CA 0.596 45.712 45.100 0.026 0.000 0.625 46 G HN 0.883 nan 8.290 nan 0.000 0.536 47 S N 0.049 115.775 115.700 0.044 0.000 2.568 47 S HA 0.576 5.129 4.470 0.138 0.000 0.282 47 S C 0.267 174.912 174.600 0.076 0.000 1.338 47 S CA -0.092 58.142 58.200 0.056 0.000 1.045 47 S CB 1.367 64.603 63.200 0.060 0.000 0.873 47 S HN 0.649 nan 8.310 nan 0.000 0.516 48 I N 2.136 122.756 120.570 0.084 0.000 2.433 48 I HA 0.443 4.696 4.170 0.138 0.000 0.292 48 I C -0.955 175.257 176.117 0.158 0.000 1.001 48 I CA -0.640 60.719 61.300 0.098 0.000 1.119 48 I CB 1.585 39.617 38.000 0.053 0.000 1.289 48 I HN 0.710 nan 8.210 nan 0.000 0.438 49 F N 6.805 126.758 119.950 0.006 0.000 2.445 49 F HA 0.483 5.099 4.527 0.148 0.000 0.348 49 F C -0.757 175.044 175.800 0.002 0.000 1.125 49 F CA -0.461 57.541 58.000 0.003 0.000 0.983 49 F CB 0.785 39.786 39.000 0.001 0.000 1.198 49 F HN 0.360 nan 8.300 nan 0.000 0.436 50 N N 5.164 123.650 118.700 -0.356 0.000 2.491 50 N HA 0.319 5.142 4.740 0.138 0.000 0.274 50 N C -1.449 173.791 175.510 -0.450 0.000 1.023 50 N CA -0.491 52.403 53.050 -0.260 0.000 0.902 50 N CB 1.940 40.343 38.487 -0.141 0.000 1.267 50 N HN 0.600 nan 8.380 nan 0.000 0.503 51 E N 0.094 120.071 120.200 -0.372 0.000 2.372 51 E HA 0.439 4.872 4.350 0.138 0.000 0.279 51 E C -1.572 174.948 176.600 -0.133 0.000 0.946 51 E CA -0.463 55.728 56.400 -0.349 0.000 0.769 51 E CB 1.517 30.825 29.700 -0.653 0.000 1.230 51 E HN 0.201 nan 8.360 nan 0.000 0.442 52 S N 2.861 118.489 115.700 -0.120 0.000 2.438 52 S HA 0.604 5.157 4.470 0.138 0.000 0.316 52 S C -0.694 173.890 174.600 -0.026 0.000 1.084 52 S CA -0.564 57.591 58.200 -0.074 0.000 1.107 52 S CB 0.101 63.157 63.200 -0.240 0.000 0.981 52 S HN 0.373 nan 8.310 nan 0.000 0.466 53 L N 1.868 123.119 121.223 0.047 0.000 2.319 53 L HA 0.525 4.948 4.340 0.138 0.000 0.267 53 L C 0.590 177.479 176.870 0.032 0.000 1.011 53 L CA -1.013 53.850 54.840 0.037 0.000 0.818 53 L CB 1.512 43.605 42.059 0.055 0.000 1.316 53 L HN 0.413 nan 8.230 nan 0.000 0.432 54 T N 1.500 116.037 114.554 -0.029 0.000 2.946 54 T HA 0.324 4.757 4.350 0.138 0.000 0.312 54 T C -0.010 174.603 174.700 -0.145 0.000 1.066 54 T CA -0.015 62.034 62.100 -0.085 0.000 1.138 54 T CB 0.608 69.373 68.868 -0.172 0.000 1.014 54 T HN 0.659 nan 8.240 nan 0.000 0.544 55 A N 2.794 125.514 122.820 -0.167 0.000 2.539 55 A HA 0.683 5.085 4.320 0.138 0.000 0.296 55 A C 0.262 177.600 177.584 -0.410 0.000 1.073 55 A CA -1.106 50.771 52.037 -0.265 0.000 0.700 55 A CB 0.776 19.622 19.000 -0.255 0.000 1.296 55 A HN 0.754 nan 8.150 nan 0.000 0.405 56 N N 0.488 118.750 118.700 -0.731 0.000 2.735 56 N HA -0.150 4.673 4.740 0.138 0.000 0.248 56 N C -0.831 174.312 175.510 -0.612 0.000 1.083 56 N CA 1.477 53.692 53.050 -1.393 0.000 0.703 56 N CB -0.674 37.123 38.487 -1.151 0.000 1.005 56 N HN 0.737 nan 8.380 nan 0.000 0.550 57 D N -0.142 120.163 120.400 -0.159 0.000 2.347 57 D HA 0.181 4.904 4.640 0.138 0.000 0.235 57 D C -1.422 175.092 176.300 0.358 0.000 1.149 57 D CA -2.191 51.863 54.000 0.089 0.000 0.850 57 D CB 1.172 42.034 40.800 0.103 0.000 1.061 57 D HN 0.077 nan 8.370 nan 0.000 0.487 58 P HA -0.041 nan 4.420 nan 0.000 0.222 58 P C 0.641 178.081 177.300 0.233 0.000 1.153 58 P CA 0.619 63.931 63.100 0.353 0.000 0.798 58 P CB 0.667 32.526 31.700 0.266 0.000 0.796 59 D N -0.641 119.880 120.400 0.201 0.000 2.117 59 D HA -0.143 4.580 4.640 0.138 0.000 0.198 59 D C 1.844 178.249 176.300 0.176 0.000 0.982 59 D CA 0.850 54.940 54.000 0.151 0.000 0.828 59 D CB -0.692 40.178 40.800 0.117 0.000 0.967 59 D HN 0.090 nan 8.370 nan 0.000 0.464 60 F N 1.929 121.939 119.950 0.100 0.000 2.095 60 F HA -0.202 4.406 4.527 0.136 0.000 0.298 60 F C 2.248 178.106 175.800 0.097 0.000 1.104 60 F CA 0.832 58.893 58.000 0.101 0.000 1.232 60 F CB -0.425 38.647 39.000 0.120 0.000 0.987 60 F HN -0.141 nan 8.300 nan 0.000 0.475 61 L N 0.838 122.323 121.223 0.437 0.000 2.043 61 L HA -0.155 4.268 4.340 0.138 0.000 0.212 61 L C 2.346 179.259 176.870 0.072 0.000 1.075 61 L CA 2.247 57.214 54.840 0.212 0.000 0.752 61 L CB -1.385 40.709 42.059 0.059 0.000 0.891 61 L HN 0.157 nan 8.230 nan 0.000 0.432 62 A N -2.016 120.844 122.820 0.066 0.000 2.172 62 A HA -0.074 4.329 4.320 0.138 0.000 0.216 62 A C 1.735 179.314 177.584 -0.008 0.000 1.154 62 A CA 1.550 53.597 52.037 0.016 0.000 0.701 62 A CB -0.939 18.076 19.000 0.026 0.000 0.789 62 A HN 0.611 nan 8.150 nan 0.000 0.465 63 T N -3.492 111.044 114.554 -0.030 0.000 3.252 63 T HA 0.366 4.799 4.350 0.138 0.000 0.286 63 T C 0.177 174.809 174.700 -0.112 0.000 1.013 63 T CA -0.027 62.029 62.100 -0.074 0.000 0.914 63 T CB -0.024 68.784 68.868 -0.100 0.000 1.131 63 T HN 0.041 nan 8.240 nan 0.000 0.529 64 S N 2.068 117.729 115.700 -0.065 0.000 2.565 64 S HA 0.243 4.796 4.470 0.138 0.000 0.274 64 S C 0.569 175.160 174.600 -0.014 0.000 1.309 64 S CA -0.635 57.542 58.200 -0.039 0.000 1.043 64 S CB 0.886 64.122 63.200 0.059 0.000 0.939 64 S HN 0.329 nan 8.310 nan 0.000 0.504 65 D N 0.608 121.011 120.400 0.006 0.000 2.348 65 D HA 0.162 4.885 4.640 0.138 0.000 0.211 65 D C -0.099 176.228 176.300 0.044 0.000 0.998 65 D CA 0.499 54.522 54.000 0.039 0.000 0.873 65 D CB 0.146 40.987 40.800 0.068 0.000 0.925 65 D HN 0.192 nan 8.370 nan 0.000 0.524 66 L N 0.559 121.793 121.223 0.019 0.000 2.565 66 L HA 0.323 4.746 4.340 0.138 0.000 0.261 66 L C -2.110 174.739 176.870 -0.035 0.000 0.932 66 L CA -0.893 53.934 54.840 -0.022 0.000 0.878 66 L CB 2.161 44.194 42.059 -0.042 0.000 1.333 66 L HN -0.257 nan 8.230 nan 0.000 0.409 67 L N 5.129 126.307 121.223 -0.075 0.000 2.262 67 L HA 0.624 5.047 4.340 0.138 0.000 0.288 67 L C -1.325 175.466 176.870 -0.132 0.000 1.035 67 L CA -0.229 54.556 54.840 -0.092 0.000 0.820 67 L CB 1.202 43.189 42.059 -0.121 0.000 1.204 67 L HN 0.704 nan 8.230 nan 0.000 0.424 68 L N 6.686 127.825 121.223 -0.140 0.000 2.264 68 L HA 0.584 5.007 4.340 0.138 0.000 0.289 68 L C -0.951 175.815 176.870 -0.174 0.000 1.044 68 L CA -0.072 54.641 54.840 -0.213 0.000 0.807 68 L CB 1.467 43.351 42.059 -0.291 0.000 1.192 68 L HN 0.396 nan 8.230 nan 0.000 0.425 69 V N 4.047 123.854 119.914 -0.178 0.000 2.357 69 V HA 0.453 4.656 4.120 0.138 0.000 0.284 69 V C 0.387 176.412 176.094 -0.115 0.000 1.018 69 V CA -0.120 62.102 62.300 -0.129 0.000 0.841 69 V CB 1.274 33.027 31.823 -0.117 0.000 0.991 69 V HN 0.856 nan 8.190 nan 0.000 0.437 70 T N 2.435 116.938 114.554 -0.086 0.000 3.483 70 T HA 0.534 4.967 4.350 0.138 0.000 0.258 70 T C -0.265 174.396 174.700 -0.064 0.000 1.013 70 T CA -0.299 61.770 62.100 -0.051 0.000 1.078 70 T CB -0.316 68.548 68.868 -0.007 0.000 1.111 70 T HN 0.267 nan 8.240 nan 0.000 0.538 71 L N 1.011 122.165 121.223 -0.114 0.000 2.399 71 L HA 0.538 4.961 4.340 0.138 0.000 0.265 71 L C 0.757 177.473 176.870 -0.256 0.000 1.089 71 L CA -1.362 53.355 54.840 -0.205 0.000 0.802 71 L CB 0.890 42.785 42.059 -0.274 0.000 1.180 71 L HN 0.100 nan 8.230 nan 0.000 0.454 72 K N 0.647 120.828 120.400 -0.364 0.000 2.380 72 K HA 0.087 4.490 4.320 0.138 0.000 0.267 72 K C 0.875 177.093 176.600 -0.637 0.000 0.990 72 K CA 0.239 56.276 56.287 -0.417 0.000 0.946 72 K CB 0.886 33.096 32.500 -0.482 0.000 0.937 72 K HN 0.763 nan 8.250 nan 0.000 0.491 73 A N 3.486 125.972 122.820 -0.556 0.000 1.908 73 A HA -0.156 4.247 4.320 0.138 0.000 0.218 73 A C 1.783 178.735 177.584 -1.055 0.000 1.181 73 A CA 1.607 53.105 52.037 -0.900 0.000 0.627 73 A CB -0.724 17.877 19.000 -0.666 0.000 0.818 73 A HN 0.970 nan 8.150 nan 0.000 0.445 74 W N -0.493 120.422 121.300 -0.641 0.000 2.699 74 W HA -0.011 4.733 4.660 0.140 0.000 0.249 74 W C 1.087 177.463 176.519 -0.239 0.000 1.280 74 W CA 0.847 57.970 57.345 -0.370 0.000 1.345 74 W CB -0.684 28.837 29.460 0.103 0.000 1.128 74 W HN 0.450 nan 8.180 nan 0.000 0.642 75 Q N 0.878 120.227 119.800 -0.753 0.000 2.398 75 Q HA -0.027 4.396 4.340 0.138 0.000 0.204 75 Q C 2.434 178.213 176.000 -0.369 0.000 0.932 75 Q CA 0.622 56.066 55.803 -0.600 0.000 0.916 75 Q CB 0.174 28.421 28.738 -0.817 0.000 1.024 75 Q HN 0.092 nan 8.270 nan 0.000 0.504 76 V N 0.079 119.742 119.914 -0.419 0.000 2.229 76 V HA -0.248 3.954 4.120 0.138 0.000 0.243 76 V C 2.005 177.975 176.094 -0.207 0.000 1.042 76 V CA 2.143 64.247 62.300 -0.327 0.000 1.000 76 V CB -0.436 31.133 31.823 -0.425 0.000 0.637 76 V HN 0.280 nan 8.190 nan 0.000 0.446 77 S N -0.270 115.325 115.700 -0.174 0.000 2.383 77 S HA -0.179 4.374 4.470 0.138 0.000 0.227 77 S C 1.719 176.280 174.600 -0.065 0.000 1.026 77 S CA 1.353 59.496 58.200 -0.094 0.000 0.981 77 S CB -0.392 62.782 63.200 -0.043 0.000 0.818 77 S HN 0.593 nan 8.310 nan 0.000 0.472 78 D N 1.870 122.240 120.400 -0.050 0.000 2.144 78 D HA 0.019 4.742 4.640 0.138 0.000 0.199 78 D C 2.096 178.365 176.300 -0.051 0.000 0.984 78 D CA 1.182 55.164 54.000 -0.030 0.000 0.834 78 D CB -0.384 40.414 40.800 -0.004 0.000 0.955 78 D HN 0.395 nan 8.370 nan 0.000 0.465 79 A N 0.490 123.262 122.820 -0.079 0.000 1.929 79 A HA -0.081 4.322 4.320 0.138 0.000 0.216 79 A C 2.503 180.013 177.584 -0.123 0.000 1.176 79 A CA 0.862 52.848 52.037 -0.085 0.000 0.628 79 A CB -0.564 18.381 19.000 -0.092 0.000 0.816 79 A HN 0.128 nan 8.150 nan 0.000 0.444 80 V N 0.232 120.069 119.914 -0.128 0.000 2.307 80 V HA -0.254 3.949 4.120 0.138 0.000 0.245 80 V C 2.394 178.416 176.094 -0.121 0.000 1.045 80 V CA 2.295 64.511 62.300 -0.140 0.000 1.024 80 V CB -0.652 31.098 31.823 -0.123 0.000 0.651 80 V HN 0.533 nan 8.190 nan 0.000 0.449 81 K N 0.751 121.099 120.400 -0.087 0.000 2.152 81 K HA -0.160 4.243 4.320 0.138 0.000 0.206 81 K C 2.325 178.883 176.600 -0.070 0.000 1.048 81 K CA 1.680 57.927 56.287 -0.066 0.000 0.933 81 K CB -0.305 32.171 32.500 -0.040 0.000 0.721 81 K HN 0.621 nan 8.250 nan 0.000 0.447 82 S N 0.591 116.245 115.700 -0.076 0.000 2.461 82 S HA -0.006 4.547 4.470 0.138 0.000 0.228 82 S C 1.754 176.286 174.600 -0.113 0.000 1.005 82 S CA 0.514 58.675 58.200 -0.066 0.000 0.942 82 S CB -0.145 63.033 63.200 -0.035 0.000 0.776 82 S HN 0.209 nan 8.310 nan 0.000 0.514 83 L N 0.569 121.677 121.223 -0.191 0.000 2.529 83 L HA 0.364 4.786 4.340 0.138 0.000 0.223 83 L C 2.858 179.613 176.870 -0.192 0.000 1.113 83 L CA 0.582 55.255 54.840 -0.278 0.000 0.861 83 L CB -0.568 41.207 42.059 -0.474 0.000 1.012 83 L HN 0.418 nan 8.230 nan 0.000 0.461 84 A N 0.664 123.402 122.820 -0.137 0.000 2.015 84 A HA -0.168 4.235 4.320 0.138 0.000 0.219 84 A C 2.461 179.998 177.584 -0.078 0.000 1.163 84 A CA 1.785 53.759 52.037 -0.105 0.000 0.646 84 A CB -0.374 18.577 19.000 -0.082 0.000 0.806 84 A HN 0.480 nan 8.150 nan 0.000 0.448 85 S N -1.882 113.778 115.700 -0.066 0.000 2.527 85 S HA -0.021 4.532 4.470 0.138 0.000 0.222 85 S C 1.530 176.104 174.600 -0.043 0.000 0.985 85 S CA 1.313 59.487 58.200 -0.044 0.000 0.921 85 S CB -0.403 62.779 63.200 -0.030 0.000 0.772 85 S HN 0.406 nan 8.310 nan 0.000 0.529 86 T N 1.807 116.322 114.554 -0.064 0.000 2.983 86 T HA 0.301 4.734 4.350 0.138 0.000 0.250 86 T C 0.443 175.112 174.700 -0.053 0.000 1.037 86 T CA -0.084 61.984 62.100 -0.052 0.000 1.142 86 T CB -0.333 68.492 68.868 -0.070 0.000 0.876 86 T HN 0.305 nan 8.240 nan 0.000 0.455 87 L N 3.610 124.784 121.223 -0.083 0.000 2.490 87 L HA 0.222 4.645 4.340 0.138 0.000 0.274 87 L C -2.347 174.494 176.870 -0.047 0.000 1.201 87 L CA -1.791 53.006 54.840 -0.072 0.000 0.869 87 L CB 0.101 42.099 42.059 -0.102 0.000 1.123 87 L HN -0.039 nan 8.230 nan 0.000 0.484 88 P HA -0.091 nan 4.420 nan 0.000 0.265 88 P C 0.693 177.979 177.300 -0.023 0.000 1.187 88 P CA 0.092 63.179 63.100 -0.022 0.000 0.766 88 P CB 0.596 32.288 31.700 -0.013 0.000 0.820 89 V N 2.786 122.691 119.914 -0.016 0.000 2.720 89 V HA -0.175 4.028 4.120 0.138 0.000 0.256 89 V C 1.611 177.704 176.094 -0.002 0.000 1.082 89 V CA 2.772 65.064 62.300 -0.013 0.000 1.101 89 V CB -1.216 30.603 31.823 -0.006 0.000 0.693 89 V HN 0.759 nan 8.190 nan 0.000 0.479 90 T N -3.884 110.677 114.554 0.011 0.000 3.086 90 T HA 0.110 4.543 4.350 0.138 0.000 0.250 90 T C 0.817 175.543 174.700 0.043 0.000 1.074 90 T CA 0.272 62.397 62.100 0.042 0.000 0.988 90 T CB -0.230 68.668 68.868 0.049 0.000 0.988 90 T HN 0.383 nan 8.240 nan 0.000 0.530 91 T N 5.533 120.089 114.554 0.003 0.000 2.771 91 T HA 0.376 4.809 4.350 0.138 0.000 0.291 91 T C -2.558 172.101 174.700 -0.068 0.000 0.954 91 T CA -1.328 60.770 62.100 -0.004 0.000 1.045 91 T CB 1.275 70.133 68.868 -0.017 0.000 0.917 91 T HN 0.200 nan 8.240 nan 0.000 0.484 92 P HA 0.241 nan 4.420 nan 0.000 0.268 92 P C -0.778 176.417 177.300 -0.174 0.000 1.205 92 P CA -0.181 62.771 63.100 -0.246 0.000 0.771 92 P CB 0.724 32.212 31.700 -0.353 0.000 0.858 93 I N 3.200 123.657 120.570 -0.188 0.000 2.355 93 I HA 0.247 4.500 4.170 0.138 0.000 0.288 93 I C 0.075 176.092 176.117 -0.167 0.000 0.999 93 I CA -0.968 60.236 61.300 -0.159 0.000 1.163 93 I CB 1.571 39.488 38.000 -0.139 0.000 1.316 93 I HN 0.172 nan 8.210 nan 0.000 0.454 94 L N 8.506 129.626 121.223 -0.173 0.000 2.280 94 L HA 0.528 4.950 4.340 0.138 0.000 0.287 94 L C -0.958 175.802 176.870 -0.183 0.000 1.023 94 L CA -0.155 54.576 54.840 -0.182 0.000 0.819 94 L CB 0.925 42.854 42.059 -0.216 0.000 1.212 94 L HN 0.427 nan 8.230 nan 0.000 0.420 95 L N 6.688 127.815 121.223 -0.160 0.000 2.276 95 L HA 0.487 4.910 4.340 0.138 0.000 0.286 95 L C -0.450 176.296 176.870 -0.206 0.000 1.061 95 L CA -0.262 54.499 54.840 -0.131 0.000 0.807 95 L CB 1.033 43.050 42.059 -0.070 0.000 1.177 95 L HN 0.552 nan 8.230 nan 0.000 0.429 96 I N 3.928 124.398 120.570 -0.167 0.000 2.420 96 I HA 0.359 4.612 4.170 0.138 0.000 0.282 96 I C -0.573 175.492 176.117 -0.087 0.000 1.019 96 I CA -0.458 60.735 61.300 -0.178 0.000 1.130 96 I CB 0.897 38.817 38.000 -0.133 0.000 1.262 96 I HN 0.746 nan 8.210 nan 0.000 0.454 97 H N 3.414 122.420 119.070 -0.107 0.000 2.960 97 H HA 0.546 5.187 4.556 0.142 0.000 0.323 97 H C -1.311 173.966 175.328 -0.086 0.000 1.326 97 H CA -1.082 54.905 56.048 -0.102 0.000 1.124 97 H CB 0.636 30.306 29.762 -0.153 0.000 1.853 97 H HN 0.223 nan 8.280 nan 0.000 0.536 98 N N -0.283 118.488 118.700 0.118 0.000 2.493 98 N HA 0.512 5.335 4.740 0.138 0.000 0.275 98 N C 0.531 176.146 175.510 0.175 0.000 1.186 98 N CA 1.012 54.109 53.050 0.078 0.000 0.978 98 N CB 1.226 39.749 38.487 0.060 0.000 1.184 98 N HN 1.148 nan 8.380 nan 0.000 0.487 99 G N -0.209 108.639 108.800 0.080 0.000 2.795 99 G HA2 -0.165 3.878 3.960 0.138 0.000 0.664 99 G HA3 -0.165 3.878 3.960 0.138 0.000 0.664 99 G C -0.869 174.015 174.900 -0.027 0.000 1.381 99 G CA -0.440 44.703 45.100 0.071 0.000 0.853 99 G HN 0.488 nan 8.290 nan 0.000 0.545 100 M N -0.267 119.201 119.600 -0.220 0.000 2.667 100 M HA 0.647 5.210 4.480 0.138 0.000 0.286 100 M C 1.020 176.853 176.300 -0.778 0.000 1.270 100 M CA 0.353 55.281 55.300 -0.619 0.000 0.826 100 M CB 2.261 34.151 32.600 -1.183 0.000 1.743 100 M HN 2.490 nan 8.290 nan 0.000 0.460 101 G N -0.480 107.833 108.800 -0.811 0.000 2.231 101 G HA2 -0.243 3.800 3.960 0.138 0.000 0.206 101 G HA3 -0.243 3.800 3.960 0.138 0.000 0.206 101 G C 0.675 175.632 174.900 0.094 0.000 0.996 101 G CA 0.574 45.481 45.100 -0.322 0.000 0.645 101 G HN 0.831 nan 8.290 nan 0.000 0.498 102 T N -0.445 114.134 114.554 0.043 0.000 2.904 102 T HA 0.186 4.619 4.350 0.138 0.000 0.267 102 T C 2.348 177.060 174.700 0.020 0.000 1.059 102 T CA 1.417 63.522 62.100 0.009 0.000 1.137 102 T CB -0.149 68.642 68.868 -0.128 0.000 0.879 102 T HN 0.375 nan 8.240 nan 0.000 0.467 103 I N 1.279 121.850 120.570 0.003 0.000 2.315 103 I HA -0.090 4.163 4.170 0.138 0.000 0.248 103 I C 2.663 178.803 176.117 0.039 0.000 1.117 103 I CA 1.281 62.586 61.300 0.007 0.000 1.404 103 I CB -0.360 37.634 38.000 -0.011 0.000 1.071 103 I HN 0.181 nan 8.210 nan 0.000 0.419 104 E N 0.943 121.186 120.200 0.072 0.000 2.209 104 E HA -0.224 4.209 4.350 0.138 0.000 0.196 104 E C 1.735 178.382 176.600 0.079 0.000 0.993 104 E CA 1.046 57.505 56.400 0.099 0.000 0.819 104 E CB -0.165 29.631 29.700 0.160 0.000 0.745 104 E HN 0.501 nan 8.360 nan 0.000 0.477 105 E N -0.502 119.744 120.200 0.077 0.000 2.502 105 E HA 0.060 4.493 4.350 0.138 0.000 0.194 105 E C 0.415 177.034 176.600 0.031 0.000 1.062 105 E CA 0.185 56.623 56.400 0.064 0.000 0.867 105 E CB 0.311 30.064 29.700 0.087 0.000 0.888 105 E HN 0.208 nan 8.360 nan 0.000 0.510 106 L N 0.932 122.168 121.223 0.021 0.000 3.288 106 L HA 0.139 4.562 4.340 0.138 0.000 0.293 106 L C 1.266 178.139 176.870 0.005 0.000 1.294 106 L CA -0.208 54.632 54.840 0.001 0.000 1.006 106 L CB 0.569 42.618 42.059 -0.018 0.000 1.407 106 L HN -0.040 nan 8.230 nan 0.000 0.592 107 Q N 0.502 120.312 119.800 0.018 0.000 2.167 107 Q HA -0.025 4.398 4.340 0.138 0.000 0.202 107 Q C 1.044 177.051 176.000 0.012 0.000 0.970 107 Q CA 1.148 56.963 55.803 0.020 0.000 0.855 107 Q CB 0.086 28.842 28.738 0.029 0.000 0.911 107 Q HN 0.518 nan 8.270 nan 0.000 0.438 108 N N 0.101 118.805 118.700 0.007 0.000 2.322 108 N HA 0.049 4.872 4.740 0.138 0.000 0.194 108 N C 0.266 175.772 175.510 -0.006 0.000 1.126 108 N CA 0.027 53.079 53.050 0.003 0.000 0.845 108 N CB 0.614 39.103 38.487 0.003 0.000 0.976 108 N HN 0.163 nan 8.380 nan 0.000 0.475 109 I N 1.788 122.350 120.570 -0.013 0.000 2.668 109 I HA -0.060 4.193 4.170 0.138 0.000 0.285 109 I C 1.462 177.566 176.117 -0.021 0.000 1.168 109 I CA 0.392 61.677 61.300 -0.026 0.000 1.424 109 I CB 0.885 38.861 38.000 -0.039 0.000 1.377 109 I HN 0.000 nan 8.210 nan 0.000 0.560 110 Q N 4.002 123.788 119.800 -0.023 0.000 2.302 110 Q HA 0.023 4.446 4.340 0.138 0.000 0.202 110 Q C 0.423 176.411 176.000 -0.020 0.000 0.936 110 Q CA 0.327 56.122 55.803 -0.014 0.000 0.886 110 Q CB 0.076 28.808 28.738 -0.011 0.000 0.986 110 Q HN 0.603 nan 8.270 nan 0.000 0.487 111 Q N 1.572 121.348 119.800 -0.039 0.000 2.474 111 Q HA 0.097 4.519 4.340 0.138 0.000 0.256 111 Q C -2.234 173.716 176.000 -0.082 0.000 1.048 111 Q CA -1.085 54.682 55.803 -0.059 0.000 0.922 111 Q CB -0.255 28.434 28.738 -0.083 0.000 1.288 111 Q HN 0.004 nan 8.270 nan 0.000 0.484 112 P HA 0.006 nan 4.420 nan 0.000 0.267 112 P C -1.265 175.889 177.300 -0.244 0.000 1.205 112 P CA -0.085 62.872 63.100 -0.239 0.000 0.765 112 P CB 0.425 31.753 31.700 -0.620 0.000 0.828 113 L N 5.130 126.257 121.223 -0.160 0.000 2.349 113 L HA 0.471 4.894 4.340 0.138 0.000 0.278 113 L C -1.225 175.584 176.870 -0.102 0.000 0.996 113 L CA -0.331 54.434 54.840 -0.124 0.000 0.825 113 L CB 0.893 42.907 42.059 -0.075 0.000 1.243 113 L HN 0.211 nan 8.230 nan 0.000 0.412 114 L N 4.856 126.009 121.223 -0.117 0.000 2.362 114 L HA 0.657 5.080 4.340 0.138 0.000 0.271 114 L C -0.605 176.190 176.870 -0.126 0.000 1.002 114 L CA -0.743 54.042 54.840 -0.091 0.000 0.818 114 L CB 2.022 44.046 42.059 -0.060 0.000 1.298 114 L HN 0.607 nan 8.230 nan 0.000 0.420 115 M N 1.398 120.910 119.600 -0.146 0.000 2.528 115 M HA 0.792 5.355 4.480 0.138 0.000 0.321 115 M C -0.426 175.760 176.300 -0.191 0.000 1.153 115 M CA -0.299 54.887 55.300 -0.191 0.000 0.951 115 M CB 2.089 34.571 32.600 -0.196 0.000 1.705 115 M HN 0.541 nan 8.290 nan 0.000 0.451 116 G N 1.301 109.973 108.800 -0.214 0.000 2.612 116 G HA2 0.743 4.786 3.960 0.138 0.000 0.298 116 G HA3 0.743 4.786 3.960 0.138 0.000 0.298 116 G C -1.502 173.299 174.900 -0.165 0.000 1.336 116 G CA -0.518 44.488 45.100 -0.156 0.000 0.953 116 G HN 0.860 nan 8.290 nan 0.000 0.482 117 T N -2.180 112.318 114.554 -0.093 0.000 2.906 117 T HA 0.805 5.237 4.350 0.138 0.000 0.295 117 T C -0.625 174.064 174.700 -0.018 0.000 1.075 117 T CA -0.882 61.171 62.100 -0.079 0.000 1.005 117 T CB 2.320 71.132 68.868 -0.094 0.000 1.136 117 T HN 0.759 nan 8.240 nan 0.000 0.498 118 T N 0.022 114.583 114.554 0.012 0.000 2.916 118 T HA 0.559 4.992 4.350 0.138 0.000 0.305 118 T C 0.789 175.521 174.700 0.054 0.000 1.119 118 T CA -0.044 62.101 62.100 0.076 0.000 1.008 118 T CB 1.638 70.620 68.868 0.190 0.000 1.129 118 T HN 0.985 nan 8.240 nan 0.000 0.480 119 T N 0.068 114.647 114.554 0.041 0.000 3.069 119 T HA 0.267 4.700 4.350 0.138 0.000 0.252 119 T C 0.786 175.494 174.700 0.013 0.000 1.053 119 T CA -0.117 61.986 62.100 0.005 0.000 0.964 119 T CB -0.378 68.460 68.868 -0.050 0.000 1.005 119 T HN 0.670 nan 8.240 nan 0.000 0.532 120 H N 1.814 120.901 119.070 0.029 0.000 2.998 120 H HA 0.417 5.023 4.556 0.084 0.000 0.353 120 H C 0.064 175.428 175.328 0.060 0.000 1.099 120 H CA 0.824 56.909 56.048 0.061 0.000 1.393 120 H CB 0.596 30.390 29.762 0.053 0.000 1.343 120 H HN 0.495 nan 8.280 nan 0.000 0.609 121 A N 1.495 124.429 122.820 0.190 0.000 2.343 121 A HA 0.642 5.045 4.320 0.138 0.000 0.308 121 A C -0.818 176.875 177.584 0.181 0.000 1.092 121 A CA -0.231 51.885 52.037 0.131 0.000 0.751 121 A CB 1.173 20.206 19.000 0.055 0.000 1.203 121 A HN 0.743 nan 8.150 nan 0.000 0.452 122 A N 2.592 125.486 122.820 0.123 0.000 2.374 122 A HA 0.828 5.230 4.320 0.138 0.000 0.305 122 A C -0.367 177.257 177.584 0.066 0.000 1.053 122 A CA -0.612 51.485 52.037 0.099 0.000 0.726 122 A CB 1.199 20.229 19.000 0.050 0.000 1.229 122 A HN 0.847 nan 8.150 nan 0.000 0.431 123 R N 2.130 122.665 120.500 0.059 0.000 2.561 123 R HA 0.403 4.826 4.340 0.138 0.000 0.297 123 R C -0.666 175.658 176.300 0.040 0.000 0.969 123 R CA -0.677 55.450 56.100 0.045 0.000 0.879 123 R CB 1.459 31.783 30.300 0.040 0.000 1.178 123 R HN 0.918 nan 8.270 nan 0.000 0.445 124 R N 2.557 123.078 120.500 0.035 0.000 2.442 124 R HA 0.049 4.472 4.340 0.138 0.000 0.291 124 R C -1.130 175.186 176.300 0.027 0.000 1.069 124 R CA 0.249 56.367 56.100 0.031 0.000 1.022 124 R CB 0.544 30.861 30.300 0.028 0.000 0.976 124 R HN 0.453 nan 8.270 nan 0.000 0.443 125 D N 3.687 124.103 120.400 0.026 0.000 2.378 125 D HA 0.294 5.017 4.640 0.138 0.000 0.265 125 D C 0.476 176.787 176.300 0.019 0.000 1.229 125 D CA 0.821 54.833 54.000 0.021 0.000 0.914 125 D CB 1.402 42.215 40.800 0.022 0.000 1.140 125 D HN 0.820 nan 8.370 nan 0.000 0.516 126 G N 2.303 111.113 108.800 0.016 0.000 2.565 126 G HA2 -0.388 3.655 3.960 0.138 0.000 0.295 126 G HA3 -0.388 3.655 3.960 0.138 0.000 0.295 126 G C 0.899 175.809 174.900 0.017 0.000 1.165 126 G CA 0.304 45.413 45.100 0.015 0.000 0.977 126 G HN 0.690 nan 8.290 nan 0.000 0.546 127 N N -0.706 118.005 118.700 0.018 0.000 2.273 127 N HA 0.580 5.403 4.740 0.138 0.000 0.231 127 N C 0.044 175.569 175.510 0.025 0.000 1.134 127 N CA 1.126 54.188 53.050 0.020 0.000 0.856 127 N CB 0.784 39.282 38.487 0.018 0.000 1.068 127 N HN 1.126 nan 8.380 nan 0.000 0.510 128 V N 1.230 121.160 119.914 0.027 0.000 2.555 128 V HA 0.544 4.747 4.120 0.138 0.000 0.302 128 V C -0.600 175.517 176.094 0.037 0.000 1.038 128 V CA -1.046 61.274 62.300 0.033 0.000 0.887 128 V CB 1.639 33.481 31.823 0.031 0.000 0.991 128 V HN 0.333 nan 8.190 nan 0.000 0.434 129 I N 5.256 125.853 120.570 0.044 0.000 2.353 129 I HA 0.471 4.724 4.170 0.138 0.000 0.293 129 I C -0.088 176.061 176.117 0.054 0.000 0.992 129 I CA -0.466 60.861 61.300 0.044 0.000 1.268 129 I CB 1.455 39.478 38.000 0.038 0.000 1.387 129 I HN 0.446 nan 8.210 nan 0.000 0.478 130 I N 5.219 125.825 120.570 0.059 0.000 2.362 130 I HA 0.215 4.468 4.170 0.138 0.000 0.289 130 I C 0.542 176.732 176.117 0.122 0.000 0.994 130 I CA -0.561 60.785 61.300 0.077 0.000 1.158 130 I CB 1.100 39.133 38.000 0.055 0.000 1.315 130 I HN 0.494 nan 8.210 nan 0.000 0.451 131 H N 6.380 125.453 119.070 0.006 0.000 3.232 131 H HA 0.133 4.763 4.556 0.123 0.000 0.254 131 H C 0.524 175.856 175.328 0.007 0.000 1.213 131 H CA -0.413 55.638 56.048 0.005 0.000 1.503 131 H CB 0.920 30.678 29.762 -0.006 0.000 1.563 131 H HN 0.531 nan 8.280 nan 0.000 0.490 132 V N 4.311 124.263 119.914 0.064 0.000 2.407 132 V HA 0.023 4.226 4.120 0.138 0.000 0.245 132 V C 1.042 177.060 176.094 -0.127 0.000 1.041 132 V CA 1.493 63.776 62.300 -0.027 0.000 1.040 132 V CB -0.086 31.743 31.823 0.010 0.000 0.671 132 V HN 0.804 nan 8.190 nan 0.000 0.455 133 A N -0.505 122.218 122.820 -0.161 0.000 2.486 133 A HA 0.612 5.015 4.320 0.138 0.000 0.300 133 A C -0.646 176.741 177.584 -0.328 0.000 1.048 133 A CA -0.676 51.223 52.037 -0.230 0.000 0.696 133 A CB 0.947 19.873 19.000 -0.124 0.000 1.278 133 A HN 0.335 nan 8.150 nan 0.000 0.405 134 N N -0.425 118.034 118.700 -0.402 0.000 2.347 134 N HA 0.670 5.493 4.740 0.138 0.000 0.253 134 N C 0.597 175.704 175.510 -0.672 0.000 1.274 134 N CA 1.146 53.888 53.050 -0.513 0.000 0.941 134 N CB 0.916 39.247 38.487 -0.261 0.000 1.200 134 N HN 1.078 nan 8.380 nan 0.000 0.514 135 G N -0.804 107.412 108.800 -0.975 0.000 2.435 135 G HA2 0.406 4.449 3.960 0.138 0.000 0.228 135 G HA3 0.406 4.449 3.960 0.138 0.000 0.228 135 G C -1.767 173.020 174.900 -0.188 0.000 1.198 135 G CA -0.643 44.170 45.100 -0.477 0.000 0.948 135 G HN 0.400 nan 8.290 nan 0.000 0.487 136 I N 0.503 121.053 120.570 -0.033 0.000 2.582 136 I HA 0.541 4.794 4.170 0.138 0.000 0.292 136 I C -0.750 175.408 176.117 0.068 0.000 1.066 136 I CA -0.611 60.714 61.300 0.041 0.000 1.053 136 I CB 2.823 40.785 38.000 -0.062 0.000 1.241 136 I HN 0.354 nan 8.210 nan 0.000 0.421 137 T N 3.456 118.112 114.554 0.169 0.000 2.809 137 T HA 0.444 4.877 4.350 0.138 0.000 0.284 137 T C -0.784 174.078 174.700 0.269 0.000 0.992 137 T CA -0.546 61.667 62.100 0.189 0.000 0.957 137 T CB 0.601 69.653 68.868 0.308 0.000 0.942 137 T HN 0.432 nan 8.240 nan 0.000 0.439 138 H N 2.443 121.522 119.070 0.016 0.000 2.469 138 H HA 0.681 5.301 4.556 0.108 0.000 0.342 138 H C -0.056 175.236 175.328 -0.060 0.000 1.115 138 H CA -1.077 54.953 56.048 -0.028 0.000 1.204 138 H CB 1.696 31.326 29.762 -0.220 0.000 1.492 138 H HN 0.565 nan 8.280 nan 0.000 0.499 139 I N -0.067 120.535 120.570 0.053 0.000 2.689 139 I HA 0.880 5.133 4.170 0.138 0.000 0.299 139 I C -0.371 175.516 176.117 -0.384 0.000 1.059 139 I CA -0.723 60.529 61.300 -0.081 0.000 1.055 139 I CB 2.460 40.473 38.000 0.020 0.000 1.243 139 I HN 0.690 nan 8.210 nan 0.000 0.425 140 G N 3.266 111.767 108.800 -0.498 0.000 2.682 140 G HA2 0.623 4.666 3.960 0.138 0.000 0.303 140 G HA3 0.623 4.666 3.960 0.138 0.000 0.303 140 G C -3.283 171.349 174.900 -0.447 0.000 1.341 140 G CA -1.199 43.339 45.100 -0.938 0.000 0.784 140 G HN 0.506 nan 8.290 nan 0.000 0.497 141 P HA 0.300 nan 4.420 nan 0.000 0.271 141 P C 0.556 177.830 177.300 -0.044 0.000 1.220 141 P CA 0.399 63.496 63.100 -0.004 0.000 0.768 141 P CB 1.795 33.566 31.700 0.119 0.000 0.848 142 A N 5.060 127.863 122.820 -0.027 0.000 1.970 142 A HA 0.003 4.406 4.320 0.138 0.000 0.216 142 A C 1.100 178.685 177.584 0.003 0.000 1.170 142 A CA 0.974 52.988 52.037 -0.039 0.000 0.645 142 A CB -0.189 18.781 19.000 -0.049 0.000 0.816 142 A HN 0.562 nan 8.150 nan 0.000 0.447 143 R N -2.517 118.000 120.500 0.028 0.000 2.888 143 R HA 0.425 4.848 4.340 0.138 0.000 0.264 143 R C 0.484 176.824 176.300 0.068 0.000 1.045 143 R CA -0.519 55.611 56.100 0.050 0.000 0.962 143 R CB 0.517 30.843 30.300 0.043 0.000 1.210 143 R HN 0.139 nan 8.270 nan 0.000 0.479 144 Q N 1.326 121.170 119.800 0.073 0.000 2.135 144 Q HA -0.212 4.210 4.340 0.138 0.000 0.204 144 Q C 1.696 177.744 176.000 0.080 0.000 0.981 144 Q CA 2.092 57.941 55.803 0.078 0.000 0.856 144 Q CB 0.120 28.901 28.738 0.071 0.000 0.902 144 Q HN 0.625 nan 8.270 nan 0.000 0.425 145 Q N -0.254 119.590 119.800 0.072 0.000 2.435 145 Q HA -0.025 4.398 4.340 0.138 0.000 0.207 145 Q C -0.567 175.495 176.000 0.103 0.000 0.956 145 Q CA 0.654 56.502 55.803 0.076 0.000 0.917 145 Q CB 0.026 28.800 28.738 0.059 0.000 0.997 145 Q HN 0.340 nan 8.270 nan 0.000 0.497 146 D N 1.923 122.392 120.400 0.115 0.000 2.348 146 D HA 0.263 4.985 4.640 0.138 0.000 0.253 146 D C 0.171 176.626 176.300 0.259 0.000 1.161 146 D CA 0.345 54.443 54.000 0.163 0.000 0.876 146 D CB 1.371 42.243 40.800 0.119 0.000 1.160 146 D HN 0.272 nan 8.370 nan 0.000 0.459 147 G N 0.862 109.872 108.800 0.350 0.000 2.574 147 G HA2 0.047 4.090 3.960 0.138 0.000 0.248 147 G HA3 0.047 4.090 3.960 0.138 0.000 0.248 147 G C -0.267 174.831 174.900 0.330 0.000 1.422 147 G CA -0.291 44.983 45.100 0.290 0.000 1.051 147 G HN 0.361 nan 8.290 nan 0.000 0.560 148 D N -0.496 119.895 120.400 -0.014 0.000 2.393 148 D HA 0.188 4.911 4.640 0.138 0.000 0.232 148 D C -0.757 175.108 176.300 -0.726 0.000 1.192 148 D CA -0.261 53.549 54.000 -0.318 0.000 0.882 148 D CB 0.119 40.742 40.800 -0.294 0.000 1.038 148 D HN 0.221 nan 8.370 nan 0.000 0.499 149 Y N 1.411 121.259 120.300 -0.755 0.000 2.720 149 Y HA 0.061 4.691 4.550 0.134 0.000 0.277 149 Y C 2.209 177.488 175.900 -1.035 0.000 1.144 149 Y CA -0.232 57.482 58.100 -0.645 0.000 1.221 149 Y CB 0.167 38.482 38.460 -0.241 0.000 1.163 149 Y HN 0.388 nan 8.280 nan 0.000 0.537 150 S N -0.760 114.101 115.700 -1.400 0.000 2.419 150 S HA -0.338 4.215 4.470 0.138 0.000 0.235 150 S C 1.930 176.327 174.600 -0.340 0.000 1.019 150 S CA 1.640 59.305 58.200 -0.892 0.000 0.982 150 S CB -1.089 61.561 63.200 -0.917 0.000 0.789 150 S HN 0.703 nan 8.310 nan 0.000 0.490 151 Y N 1.818 121.952 120.300 -0.278 0.000 2.241 151 Y HA -0.010 4.626 4.550 0.143 0.000 0.286 151 Y C 1.841 177.723 175.900 -0.030 0.000 1.166 151 Y CA 0.864 58.887 58.100 -0.128 0.000 1.203 151 Y CB -0.790 37.591 38.460 -0.131 0.000 0.977 151 Y HN 0.220 nan 8.280 nan 0.000 0.529 152 L N 0.554 121.382 121.223 -0.658 0.000 2.093 152 L HA -0.104 4.319 4.340 0.138 0.000 0.208 152 L C 2.953 179.778 176.870 -0.075 0.000 1.085 152 L CA 0.966 55.591 54.840 -0.357 0.000 0.755 152 L CB -0.903 40.936 42.059 -0.367 0.000 0.904 152 L HN 0.439 nan 8.230 nan 0.000 0.435 153 A N 0.189 123.012 122.820 0.005 0.000 1.908 153 A HA -0.236 4.167 4.320 0.138 0.000 0.218 153 A C 1.917 179.559 177.584 0.097 0.000 1.181 153 A CA 2.035 54.139 52.037 0.111 0.000 0.627 153 A CB -0.500 18.628 19.000 0.214 0.000 0.818 153 A HN 0.374 nan 8.150 nan 0.000 0.445 154 D N 0.049 120.492 120.400 0.071 0.000 2.144 154 D HA -0.106 4.617 4.640 0.138 0.000 0.199 154 D C 1.891 178.251 176.300 0.100 0.000 0.984 154 D CA 1.187 55.237 54.000 0.083 0.000 0.834 154 D CB -0.356 40.489 40.800 0.075 0.000 0.955 154 D HN 0.552 nan 8.370 nan 0.000 0.465 155 I N 0.578 121.211 120.570 0.105 0.000 2.202 155 I HA -0.199 4.054 4.170 0.138 0.000 0.242 155 I C 2.332 178.517 176.117 0.113 0.000 1.091 155 I CA 0.747 62.122 61.300 0.125 0.000 1.368 155 I CB -0.161 37.921 38.000 0.136 0.000 1.058 155 I HN -0.060 nan 8.210 nan 0.000 0.410 156 L N 0.252 121.534 121.223 0.098 0.000 2.291 156 L HA -0.168 4.255 4.340 0.138 0.000 0.214 156 L C 2.558 179.537 176.870 0.183 0.000 1.120 156 L CA 0.607 55.543 54.840 0.160 0.000 0.799 156 L CB -0.537 41.628 42.059 0.177 0.000 0.925 156 L HN 0.294 nan 8.230 nan 0.000 0.446 157 Q N 0.954 120.843 119.800 0.149 0.000 2.135 157 Q HA -0.215 4.208 4.340 0.138 0.000 0.204 157 Q C 2.087 178.152 176.000 0.108 0.000 0.981 157 Q CA 2.580 58.463 55.803 0.132 0.000 0.856 157 Q CB -0.430 28.379 28.738 0.118 0.000 0.902 157 Q HN 0.526 nan 8.270 nan 0.000 0.425 158 T N -3.342 111.278 114.554 0.110 0.000 3.085 158 T HA 0.055 4.488 4.350 0.138 0.000 0.263 158 T C 1.533 176.292 174.700 0.099 0.000 1.127 158 T CA 0.821 62.982 62.100 0.101 0.000 1.103 158 T CB -0.025 68.912 68.868 0.114 0.000 0.921 158 T HN 0.082 nan 8.240 nan 0.000 0.510 159 V N 0.049 120.024 119.914 0.102 0.000 2.521 159 V HA 0.417 4.620 4.120 0.138 0.000 0.239 159 V C 0.740 176.798 176.094 -0.060 0.000 1.053 159 V CA 0.394 62.731 62.300 0.062 0.000 1.073 159 V CB 0.087 31.979 31.823 0.116 0.000 0.746 159 V HN 0.443 nan 8.190 nan 0.000 0.476 160 L N 2.943 124.106 121.223 -0.099 0.000 2.480 160 L HA 0.509 4.932 4.340 0.138 0.000 0.253 160 L C -2.627 174.215 176.870 -0.046 0.000 1.324 160 L CA -2.032 52.641 54.840 -0.278 0.000 0.916 160 L CB 1.215 42.711 42.059 -0.939 0.000 1.160 160 L HN 0.053 nan 8.230 nan 0.000 0.503 161 P HA 0.049 nan 4.420 nan 0.000 0.266 161 P C -0.947 176.470 177.300 0.195 0.000 1.193 161 P CA 0.192 63.361 63.100 0.114 0.000 0.770 161 P CB 0.775 32.526 31.700 0.086 0.000 0.836 162 D N 1.093 121.603 120.400 0.183 0.000 2.175 162 D HA 0.387 5.109 4.640 0.138 0.000 0.248 162 D C -0.323 176.105 176.300 0.213 0.000 1.047 162 D CA -0.255 53.843 54.000 0.163 0.000 0.883 162 D CB 1.720 42.602 40.800 0.137 0.000 1.180 162 D HN 0.023 nan 8.370 nan 0.000 0.438 163 V N 0.745 120.787 119.914 0.213 0.000 2.588 163 V HA 0.771 4.974 4.120 0.138 0.000 0.304 163 V C -0.331 175.906 176.094 0.239 0.000 1.042 163 V CA -0.755 61.694 62.300 0.249 0.000 0.877 163 V CB 1.705 33.673 31.823 0.241 0.000 0.996 163 V HN 0.727 nan 8.190 nan 0.000 0.425 164 A N 3.985 126.976 122.820 0.285 0.000 2.449 164 A HA 0.689 5.092 4.320 0.138 0.000 0.302 164 A C -1.158 176.572 177.584 0.243 0.000 1.048 164 A CA -0.579 51.594 52.037 0.227 0.000 0.708 164 A CB 1.600 20.715 19.000 0.191 0.000 1.274 164 A HN 0.958 nan 8.150 nan 0.000 0.410 165 W N 4.048 125.355 121.300 0.011 0.000 2.266 165 W HA 0.370 5.104 4.660 0.122 0.000 0.317 165 W C -1.307 175.131 176.519 -0.135 0.000 1.310 165 W CA 0.709 58.044 57.345 -0.018 0.000 1.207 165 W CB 0.352 29.784 29.460 -0.047 0.000 1.199 165 W HN 0.657 nan 8.180 nan 0.000 0.544 166 H N 5.502 124.113 119.070 -0.766 0.000 3.013 166 H HA 0.048 4.677 4.556 0.123 0.000 0.326 166 H C 0.548 175.434 175.328 -0.737 0.000 0.973 166 H CA -0.373 55.326 56.048 -0.582 0.000 1.369 166 H CB 1.475 30.977 29.762 -0.433 0.000 1.598 166 H HN 0.517 nan 8.280 nan 0.000 0.518 167 N N 1.649 120.091 118.700 -0.430 0.000 2.205 167 N HA -0.178 4.645 4.740 0.138 0.000 0.186 167 N C 1.071 176.507 175.510 -0.123 0.000 1.015 167 N CA 1.031 53.953 53.050 -0.213 0.000 0.862 167 N CB 0.202 38.717 38.487 0.048 0.000 0.986 167 N HN 0.561 nan 8.380 nan 0.000 0.429 168 N N 0.669 119.329 118.700 -0.068 0.000 2.389 168 N HA -0.025 4.798 4.740 0.138 0.000 0.237 168 N C 0.946 176.426 175.510 -0.051 0.000 1.148 168 N CA -0.098 52.942 53.050 -0.017 0.000 0.854 168 N CB -0.205 38.299 38.487 0.028 0.000 1.115 168 N HN 0.208 nan 8.380 nan 0.000 0.492 169 I N 0.935 121.438 120.570 -0.113 0.000 2.264 169 I HA -0.220 4.033 4.170 0.138 0.000 0.248 169 I C 2.482 178.532 176.117 -0.112 0.000 1.111 169 I CA 1.280 62.499 61.300 -0.133 0.000 1.382 169 I CB -0.101 37.776 38.000 -0.205 0.000 1.060 169 I HN 0.199 nan 8.210 nan 0.000 0.418 170 R N 0.196 120.643 120.500 -0.089 0.000 2.081 170 R HA -0.170 4.253 4.340 0.138 0.000 0.235 170 R C 2.288 178.504 176.300 -0.140 0.000 1.131 170 R CA 1.561 57.616 56.100 -0.075 0.000 0.960 170 R CB -0.439 29.889 30.300 0.048 0.000 0.856 170 R HN 0.482 nan 8.270 nan 0.000 0.436 171 A N 0.629 123.292 122.820 -0.262 0.000 1.933 171 A HA -0.226 4.177 4.320 0.138 0.000 0.218 171 A C 2.000 179.546 177.584 -0.062 0.000 1.175 171 A CA 1.707 53.558 52.037 -0.311 0.000 0.628 171 A CB -0.563 18.342 19.000 -0.158 0.000 0.814 171 A HN 0.607 nan 8.150 nan 0.000 0.444 172 E N -0.041 120.123 120.200 -0.060 0.000 2.106 172 E HA -0.141 4.292 4.350 0.138 0.000 0.192 172 E C 1.848 178.443 176.600 -0.010 0.000 0.984 172 E CA 0.981 57.361 56.400 -0.035 0.000 0.806 172 E CB -0.226 29.437 29.700 -0.062 0.000 0.750 172 E HN 0.634 nan 8.360 nan 0.000 0.458 173 L N -0.641 120.549 121.223 -0.056 0.000 2.093 173 L HA -0.118 4.305 4.340 0.138 0.000 0.208 173 L C 2.232 179.071 176.870 -0.052 0.000 1.085 173 L CA 1.057 55.835 54.840 -0.104 0.000 0.755 173 L CB -0.491 41.438 42.059 -0.216 0.000 0.904 173 L HN 0.306 nan 8.230 nan 0.000 0.435 174 W N 0.502 121.785 121.300 -0.029 0.000 2.358 174 W HA -0.137 4.605 4.660 0.138 0.000 0.303 174 W C 2.863 179.425 176.519 0.071 0.000 1.208 174 W CA 0.741 58.111 57.345 0.042 0.000 1.274 174 W CB -0.040 29.431 29.460 0.019 0.000 1.138 174 W HN -0.025 nan 8.180 nan 0.000 0.515 175 R N 0.373 121.051 120.500 0.297 0.000 2.081 175 R HA -0.133 4.290 4.340 0.138 0.000 0.235 175 R C 1.956 178.449 176.300 0.321 0.000 1.131 175 R CA 1.359 57.625 56.100 0.275 0.000 0.960 175 R CB -0.549 29.851 30.300 0.167 0.000 0.856 175 R HN 0.241 nan 8.270 nan 0.000 0.436 176 K N 0.597 121.143 120.400 0.244 0.000 2.097 176 K HA -0.125 4.278 4.320 0.138 0.000 0.205 176 K C 2.144 178.801 176.600 0.096 0.000 1.050 176 K CA 0.822 57.212 56.287 0.171 0.000 0.938 176 K CB -0.247 32.311 32.500 0.096 0.000 0.718 176 K HN 0.026 nan 8.250 nan 0.000 0.442 177 L N 1.329 122.609 121.223 0.094 0.000 2.042 177 L HA -0.200 4.223 4.340 0.138 0.000 0.210 177 L C 2.276 179.237 176.870 0.151 0.000 1.076 177 L CA 1.741 56.638 54.840 0.096 0.000 0.749 177 L CB -0.525 41.568 42.059 0.057 0.000 0.893 177 L HN 0.133 nan 8.230 nan 0.000 0.432 178 A N -1.124 121.822 122.820 0.211 0.000 1.892 178 A HA -0.206 4.197 4.320 0.138 0.000 0.218 178 A C 2.256 179.896 177.584 0.094 0.000 1.188 178 A CA 2.305 54.449 52.037 0.179 0.000 0.631 178 A CB -1.209 17.913 19.000 0.203 0.000 0.822 178 A HN 0.314 nan 8.150 nan 0.000 0.447 179 V N 0.908 120.851 119.914 0.047 0.000 2.295 179 V HA -0.248 3.955 4.120 0.138 0.000 0.246 179 V C 2.511 178.588 176.094 -0.030 0.000 1.049 179 V CA 2.183 64.449 62.300 -0.057 0.000 1.024 179 V CB -1.028 30.653 31.823 -0.238 0.000 0.648 179 V HN 0.685 nan 8.190 nan 0.000 0.447 180 N N -0.111 118.590 118.700 0.000 0.000 2.166 180 N HA -0.179 4.644 4.740 0.138 0.000 0.186 180 N C 1.725 177.253 175.510 0.029 0.000 1.019 180 N CA 1.909 54.967 53.050 0.014 0.000 0.856 180 N CB -0.574 37.933 38.487 0.033 0.000 0.993 180 N HN 0.497 nan 8.380 nan 0.000 0.426 181 C N -0.633 118.699 119.300 0.053 0.000 2.432 181 C HA 0.060 4.603 4.460 0.138 0.000 0.282 181 C C 2.649 177.649 174.990 0.016 0.000 1.388 181 C CA 0.178 59.230 59.018 0.056 0.000 1.777 181 C CB -0.843 26.951 27.740 0.090 0.000 1.882 181 C HN 0.233 nan 8.230 nan 0.000 0.520 182 V N 0.365 120.282 119.914 0.004 0.000 2.326 182 V HA -0.039 4.164 4.120 0.138 0.000 0.238 182 V C 2.102 178.166 176.094 -0.050 0.000 1.038 182 V CA 1.576 63.863 62.300 -0.021 0.000 1.032 182 V CB -0.421 31.402 31.823 -0.000 0.000 0.675 182 V HN 0.402 nan 8.190 nan 0.000 0.467 183 I N 0.460 121.009 120.570 -0.035 0.000 2.252 183 I HA -0.170 4.083 4.170 0.138 0.000 0.245 183 I C 2.410 178.498 176.117 -0.048 0.000 1.102 183 I CA 1.281 62.559 61.300 -0.036 0.000 1.385 183 I CB -0.437 37.545 38.000 -0.029 0.000 1.064 183 I HN 0.340 nan 8.210 nan 0.000 0.414 184 N N 0.840 119.519 118.700 -0.036 0.000 2.062 184 N HA -0.088 4.735 4.740 0.138 0.000 0.191 184 N C -0.794 174.674 175.510 -0.071 0.000 1.042 184 N CA 1.556 54.588 53.050 -0.031 0.000 0.845 184 N CB -1.422 37.067 38.487 0.002 0.000 1.024 184 N HN 0.213 nan 8.380 nan 0.000 0.424 185 P HA -0.057 nan 4.420 nan 0.000 0.216 185 P C 1.795 178.926 177.300 -0.282 0.000 1.153 185 P CA 0.966 63.977 63.100 -0.148 0.000 0.844 185 P CB 0.008 31.637 31.700 -0.119 0.000 0.787 186 L N -0.064 120.941 121.223 -0.364 0.000 2.017 186 L HA -0.148 4.275 4.340 0.138 0.000 0.208 186 L C 2.797 179.371 176.870 -0.494 0.000 1.073 186 L CA 2.568 56.973 54.840 -0.725 0.000 0.745 186 L CB -1.886 39.733 42.059 -0.734 0.000 0.894 186 L HN 0.128 nan 8.230 nan 0.000 0.432 187 T N -2.520 111.922 114.554 -0.186 0.000 2.833 187 T HA -0.130 4.303 4.350 0.138 0.000 0.269 187 T C 1.896 176.571 174.700 -0.041 0.000 1.054 187 T CA 0.963 63.045 62.100 -0.030 0.000 1.135 187 T CB -0.363 68.512 68.868 0.011 0.000 0.869 187 T HN 0.329 nan 8.240 nan 0.000 0.466 188 A N 1.151 123.913 122.820 -0.097 0.000 1.930 188 A HA 0.218 4.621 4.320 0.138 0.000 0.217 188 A C 2.338 179.878 177.584 -0.072 0.000 1.175 188 A CA 1.040 53.037 52.037 -0.066 0.000 0.627 188 A CB -0.643 18.314 19.000 -0.072 0.000 0.815 188 A HN 0.589 nan 8.150 nan 0.000 0.443 189 I N -2.434 118.033 120.570 -0.173 0.000 2.400 189 I HA -0.149 4.104 4.170 0.138 0.000 0.248 189 I C 1.919 178.043 176.117 0.011 0.000 1.109 189 I CA 0.578 61.776 61.300 -0.170 0.000 1.425 189 I CB -0.179 37.594 38.000 -0.378 0.000 1.094 189 I HN 0.438 nan 8.210 nan 0.000 0.425 190 W N 0.783 122.066 121.300 -0.028 0.000 3.139 190 W HA 0.117 4.860 4.660 0.138 0.000 0.260 190 W C 0.876 177.393 176.519 -0.003 0.000 1.312 190 W CA -0.134 57.199 57.345 -0.021 0.000 1.606 190 W CB -1.466 27.968 29.460 -0.043 0.000 1.118 190 W HN 0.273 nan 8.180 nan 0.000 0.675 191 N N 0.376 119.182 118.700 0.176 0.000 2.725 191 N HA -0.218 4.605 4.740 0.138 0.000 0.251 191 N C -0.572 175.007 175.510 0.114 0.000 1.031 191 N CA 1.164 54.281 53.050 0.111 0.000 0.720 191 N CB -1.354 37.184 38.487 0.085 0.000 0.930 191 N HN 0.138 nan 8.380 nan 0.000 0.543 192 C N -2.592 116.792 119.300 0.140 0.000 2.779 192 C HA 0.910 5.453 4.460 0.138 0.000 0.314 192 C C -2.359 172.695 174.990 0.108 0.000 1.231 192 C CA -2.015 57.082 59.018 0.132 0.000 1.652 192 C CB 1.496 29.350 27.740 0.191 0.000 2.198 192 C HN 0.264 nan 8.230 nan 0.000 0.483 193 P HA 0.285 nan 4.420 nan 0.000 0.273 193 P C 0.378 177.733 177.300 0.092 0.000 1.250 193 P CA -0.058 63.087 63.100 0.075 0.000 0.793 193 P CB 0.628 32.366 31.700 0.062 0.000 1.011 194 N N 0.193 118.934 118.700 0.068 0.000 2.223 194 N HA -0.103 4.720 4.740 0.138 0.000 0.185 194 N C 1.954 177.516 175.510 0.087 0.000 1.016 194 N CA 1.752 54.842 53.050 0.068 0.000 0.863 194 N CB -1.120 37.388 38.487 0.035 0.000 0.983 194 N HN 0.585 nan 8.380 nan 0.000 0.429 195 G N 0.516 109.364 108.800 0.079 0.000 2.443 195 G HA2 -0.255 3.788 3.960 0.138 0.000 0.219 195 G HA3 -0.255 3.788 3.960 0.138 0.000 0.219 195 G C 1.459 176.436 174.900 0.128 0.000 1.131 195 G CA 0.681 45.828 45.100 0.078 0.000 0.775 195 G HN 0.332 nan 8.290 nan 0.000 0.547 196 E N 0.245 120.552 120.200 0.178 0.000 2.209 196 E HA -0.109 4.324 4.350 0.138 0.000 0.196 196 E C 2.140 178.952 176.600 0.353 0.000 0.993 196 E CA 0.521 57.088 56.400 0.279 0.000 0.819 196 E CB -0.361 29.473 29.700 0.223 0.000 0.745 196 E HN 0.288 nan 8.360 nan 0.000 0.477 197 L N 0.948 122.351 121.223 0.300 0.000 2.265 197 L HA -0.105 4.318 4.340 0.138 0.000 0.215 197 L C 2.251 179.274 176.870 0.255 0.000 1.117 197 L CA 1.791 56.843 54.840 0.353 0.000 0.782 197 L CB -0.785 41.414 42.059 0.233 0.000 0.914 197 L HN 0.299 nan 8.230 nan 0.000 0.441 198 R N -1.598 118.958 120.500 0.092 0.000 2.285 198 R HA -0.103 4.320 4.340 0.138 0.000 0.213 198 R C 1.180 177.372 176.300 -0.180 0.000 1.068 198 R CA 1.067 57.130 56.100 -0.062 0.000 1.004 198 R CB -0.611 29.602 30.300 -0.145 0.000 0.873 198 R HN 0.427 nan 8.270 nan 0.000 0.467 199 H N 0.225 119.314 119.070 0.032 0.000 2.533 199 H HA 0.119 4.758 4.556 0.138 0.000 0.271 199 H C -0.114 174.995 175.328 -0.364 0.000 1.000 199 H CA 0.305 56.260 56.048 -0.156 0.000 1.149 199 H CB 0.263 29.889 29.762 -0.227 0.000 1.375 199 H HN 0.406 nan 8.280 nan 0.000 0.582 200 H N 0.624 119.751 119.070 0.095 0.000 2.471 200 H HA 0.122 4.760 4.556 0.138 0.000 0.234 200 H C -1.701 173.689 175.328 0.104 0.000 1.388 200 H CA -1.466 54.648 56.048 0.109 0.000 1.198 200 H CB 1.209 31.100 29.762 0.216 0.000 1.714 200 H HN 0.280 nan 8.280 nan 0.000 0.536 201 P HA -0.166 nan 4.420 nan 0.000 0.218 201 P C 1.500 178.861 177.300 0.101 0.000 1.149 201 P CA 1.039 64.194 63.100 0.091 0.000 0.817 201 P CB 0.616 32.340 31.700 0.041 0.000 0.785 202 Q N 0.429 120.292 119.800 0.106 0.000 2.083 202 Q HA -0.124 4.299 4.340 0.138 0.000 0.198 202 Q C 2.199 178.269 176.000 0.118 0.000 0.969 202 Q CA 1.406 57.266 55.803 0.095 0.000 0.838 202 Q CB -0.509 28.278 28.738 0.080 0.000 0.900 202 Q HN 0.471 nan 8.270 nan 0.000 0.436 203 E N 0.507 120.812 120.200 0.174 0.000 2.106 203 E HA -0.106 4.327 4.350 0.138 0.000 0.192 203 E C 2.121 178.799 176.600 0.131 0.000 0.984 203 E CA 0.601 57.106 56.400 0.174 0.000 0.806 203 E CB -0.088 29.776 29.700 0.272 0.000 0.750 203 E HN 0.271 nan 8.360 nan 0.000 0.458 204 I N 0.453 121.110 120.570 0.145 0.000 2.163 204 I HA -0.299 3.954 4.170 0.138 0.000 0.243 204 I C 2.458 178.621 176.117 0.076 0.000 1.085 204 I CA 0.886 62.248 61.300 0.102 0.000 1.347 204 I CB -0.123 37.941 38.000 0.108 0.000 1.044 204 I HN 0.210 nan 8.210 nan 0.000 0.408 205 M N 0.416 120.060 119.600 0.075 0.000 2.159 205 M HA -0.240 4.323 4.480 0.138 0.000 0.263 205 M C 2.228 178.559 176.300 0.052 0.000 1.063 205 M CA 1.764 57.099 55.300 0.058 0.000 1.110 205 M CB -0.677 31.954 32.600 0.052 0.000 1.374 205 M HN 0.180 nan 8.290 nan 0.000 0.411 206 Q N -0.324 119.511 119.800 0.057 0.000 2.050 206 Q HA -0.177 4.246 4.340 0.138 0.000 0.202 206 Q C 2.018 178.044 176.000 0.043 0.000 0.980 206 Q CA 2.068 57.900 55.803 0.048 0.000 0.840 206 Q CB -0.250 28.520 28.738 0.055 0.000 0.898 206 Q HN 0.613 nan 8.270 nan 0.000 0.424 207 I N 0.077 120.675 120.570 0.047 0.000 2.226 207 I HA -0.352 3.901 4.170 0.138 0.000 0.245 207 I C 2.486 178.632 176.117 0.048 0.000 1.100 207 I CA 0.774 62.100 61.300 0.043 0.000 1.374 207 I CB -0.281 37.742 38.000 0.037 0.000 1.057 207 I HN 0.376 nan 8.210 nan 0.000 0.413 208 C N 0.387 119.717 119.300 0.051 0.000 2.425 208 C HA -0.112 4.431 4.460 0.138 0.000 0.277 208 C C 2.742 177.756 174.990 0.040 0.000 1.280 208 C CA 0.618 59.669 59.018 0.055 0.000 1.744 208 C CB -0.925 26.849 27.740 0.057 0.000 1.989 208 C HN 0.473 nan 8.230 nan 0.000 0.491 209 E N 0.873 121.091 120.200 0.031 0.000 2.072 209 E HA -0.158 4.275 4.350 0.138 0.000 0.191 209 E C 2.008 178.612 176.600 0.006 0.000 0.985 209 E CA 1.141 57.551 56.400 0.016 0.000 0.801 209 E CB -0.367 29.343 29.700 0.016 0.000 0.750 209 E HN 0.700 nan 8.360 nan 0.000 0.452 210 E N 0.304 120.512 120.200 0.014 0.000 2.077 210 E HA -0.131 4.301 4.350 0.138 0.000 0.193 210 E C 2.229 178.831 176.600 0.004 0.000 0.989 210 E CA 1.129 57.533 56.400 0.006 0.000 0.800 210 E CB 0.059 29.769 29.700 0.015 0.000 0.746 210 E HN 0.020 nan 8.360 nan 0.000 0.452 211 V N 1.192 121.125 119.914 0.031 0.000 2.323 211 V HA -0.204 3.999 4.120 0.138 0.000 0.244 211 V C 2.313 178.402 176.094 -0.008 0.000 1.041 211 V CA 1.601 63.935 62.300 0.056 0.000 1.025 211 V CB -0.663 31.234 31.823 0.124 0.000 0.656 211 V HN 0.313 nan 8.190 nan 0.000 0.451 212 A N 0.273 123.090 122.820 -0.006 0.000 1.948 212 A HA -0.230 4.173 4.320 0.138 0.000 0.220 212 A C 2.393 179.916 177.584 -0.101 0.000 1.177 212 A CA 2.378 54.389 52.037 -0.043 0.000 0.636 212 A CB -0.773 18.217 19.000 -0.017 0.000 0.815 212 A HN 0.597 nan 8.150 nan 0.000 0.449 213 A N -0.859 121.907 122.820 -0.091 0.000 1.969 213 A HA 0.079 4.482 4.320 0.138 0.000 0.218 213 A C 2.217 179.678 177.584 -0.205 0.000 1.169 213 A CA 1.670 53.634 52.037 -0.122 0.000 0.635 213 A CB -0.705 18.245 19.000 -0.083 0.000 0.810 213 A HN 0.382 nan 8.150 nan 0.000 0.445 214 V N 0.246 120.030 119.914 -0.216 0.000 2.283 214 V HA -0.229 3.974 4.120 0.138 0.000 0.243 214 V C 2.398 178.162 176.094 -0.551 0.000 1.039 214 V CA 1.825 63.928 62.300 -0.328 0.000 1.016 214 V CB -0.715 30.988 31.823 -0.199 0.000 0.650 214 V HN 0.566 nan 8.190 nan 0.000 0.449 215 I N 0.156 120.385 120.570 -0.569 0.000 2.194 215 I HA -0.317 3.936 4.170 0.138 0.000 0.246 215 I C 2.613 178.458 176.117 -0.453 0.000 1.093 215 I CA 1.968 62.871 61.300 -0.661 0.000 1.355 215 I CB -0.333 37.437 38.000 -0.384 0.000 1.046 215 I HN 0.363 nan 8.210 nan 0.000 0.413 216 E N 0.920 120.928 120.200 -0.321 0.000 2.072 216 E HA -0.215 4.218 4.350 0.138 0.000 0.191 216 E C 2.197 178.607 176.600 -0.315 0.000 0.985 216 E CA 1.207 57.454 56.400 -0.254 0.000 0.801 216 E CB -0.015 29.582 29.700 -0.172 0.000 0.750 216 E HN 0.145 nan 8.360 nan 0.000 0.452 217 R N 0.225 120.479 120.500 -0.411 0.000 2.189 217 R HA -0.014 4.409 4.340 0.138 0.000 0.223 217 R C 1.488 177.476 176.300 -0.520 0.000 1.092 217 R CA 0.972 56.763 56.100 -0.516 0.000 0.989 217 R CB 0.111 29.919 30.300 -0.820 0.000 0.876 217 R HN 0.118 nan 8.270 nan 0.000 0.457 218 E N -1.063 118.817 120.200 -0.534 0.000 2.502 218 E HA 0.059 4.492 4.350 0.138 0.000 0.194 218 E C 0.910 177.171 176.600 -0.565 0.000 1.062 218 E CA 0.816 56.962 56.400 -0.423 0.000 0.867 218 E CB 0.577 29.986 29.700 -0.485 0.000 0.888 218 E HN 0.506 nan 8.360 nan 0.000 0.510 219 G N 1.744 110.247 108.800 -0.494 0.000 2.175 219 G HA2 -0.198 3.845 3.960 0.138 0.000 0.244 219 G HA3 -0.198 3.845 3.960 0.138 0.000 0.244 219 G C 0.113 174.757 174.900 -0.427 0.000 0.982 219 G CA -0.015 44.835 45.100 -0.416 0.000 0.641 219 G HN 0.318 nan 8.290 nan 0.000 0.527 220 H N 0.268 119.258 119.070 -0.134 0.000 2.467 220 H HA 0.599 5.239 4.556 0.141 0.000 0.331 220 H C 0.632 175.900 175.328 -0.100 0.000 1.120 220 H CA 0.387 56.378 56.048 -0.094 0.000 1.270 220 H CB 0.335 30.045 29.762 -0.086 0.000 1.466 220 H HN 0.653 nan 8.280 nan 0.000 0.504 221 H N 0.584 119.679 119.070 0.042 0.000 2.668 221 H HA 0.524 5.163 4.556 0.138 0.000 0.303 221 H C 0.229 175.565 175.328 0.013 0.000 1.074 221 H CA 0.033 56.082 56.048 0.002 0.000 1.406 221 H CB 1.102 30.866 29.762 0.004 0.000 1.442 221 H HN 0.672 nan 8.280 nan 0.000 0.482 222 T N 0.877 115.427 114.554 -0.006 0.000 2.671 222 T HA 0.633 5.066 4.350 0.138 0.000 0.300 222 T C -0.828 173.870 174.700 -0.004 0.000 1.238 222 T CA 0.171 62.274 62.100 0.005 0.000 1.020 222 T CB 1.062 69.942 68.868 0.020 0.000 1.503 222 T HN 1.394 nan 8.240 nan 0.000 0.497 223 S N -0.046 115.659 115.700 0.009 0.000 2.618 223 S HA 0.752 5.305 4.470 0.138 0.000 0.277 223 S C 1.286 175.897 174.600 0.019 0.000 1.138 223 S CA -0.121 58.083 58.200 0.006 0.000 0.844 223 S CB 1.109 64.313 63.200 0.006 0.000 1.127 223 S HN 1.173 nan 8.310 nan 0.000 0.474 224 A N 0.923 123.752 122.820 0.016 0.000 1.908 224 A HA -0.072 4.331 4.320 0.138 0.000 0.218 224 A C 1.820 179.428 177.584 0.039 0.000 1.181 224 A CA 2.099 54.153 52.037 0.028 0.000 0.627 224 A CB -1.223 17.790 19.000 0.021 0.000 0.818 224 A HN 0.879 nan 8.150 nan 0.000 0.445 225 E N 0.368 120.588 120.200 0.032 0.000 2.077 225 E HA -0.146 4.287 4.350 0.138 0.000 0.193 225 E C 1.683 178.311 176.600 0.048 0.000 0.989 225 E CA 1.347 57.769 56.400 0.036 0.000 0.800 225 E CB -0.233 29.483 29.700 0.026 0.000 0.746 225 E HN 0.561 nan 8.360 nan 0.000 0.452 226 D N -0.330 120.098 120.400 0.046 0.000 2.117 226 D HA -0.117 4.606 4.640 0.138 0.000 0.197 226 D C 1.768 178.128 176.300 0.100 0.000 0.987 226 D CA 0.670 54.704 54.000 0.057 0.000 0.829 226 D CB 0.050 40.872 40.800 0.036 0.000 0.961 226 D HN 0.063 nan 8.370 nan 0.000 0.460 227 L N 1.152 122.437 121.223 0.103 0.000 2.017 227 L HA -0.097 4.326 4.340 0.138 0.000 0.208 227 L C 2.450 179.401 176.870 0.135 0.000 1.073 227 L CA 1.264 56.192 54.840 0.147 0.000 0.745 227 L CB -0.941 41.188 42.059 0.115 0.000 0.894 227 L HN -0.018 nan 8.230 nan 0.000 0.432 228 R N -0.263 120.293 120.500 0.092 0.000 2.103 228 R HA -0.194 4.228 4.340 0.138 0.000 0.242 228 R C 1.802 178.150 176.300 0.081 0.000 1.142 228 R CA 1.929 58.073 56.100 0.074 0.000 0.960 228 R CB -0.214 30.120 30.300 0.058 0.000 0.858 228 R HN 0.384 nan 8.270 nan 0.000 0.439 229 D N -0.547 119.910 120.400 0.094 0.000 2.117 229 D HA -0.184 4.539 4.640 0.138 0.000 0.198 229 D C 1.648 178.044 176.300 0.159 0.000 0.982 229 D CA 0.971 55.030 54.000 0.099 0.000 0.828 229 D CB -0.424 40.425 40.800 0.081 0.000 0.967 229 D HN 0.269 nan 8.370 nan 0.000 0.464 230 Y N 1.862 122.176 120.300 0.024 0.000 2.242 230 Y HA -0.161 4.470 4.550 0.134 0.000 0.291 230 Y C 2.170 178.084 175.900 0.024 0.000 1.137 230 Y CA 0.507 58.620 58.100 0.022 0.000 1.181 230 Y CB -0.523 37.953 38.460 0.026 0.000 0.989 230 Y HN -0.228 nan 8.280 nan 0.000 0.527 231 V N 0.047 119.951 119.914 -0.018 0.000 2.287 231 V HA -0.375 3.828 4.120 0.138 0.000 0.248 231 V C 2.431 178.493 176.094 -0.055 0.000 1.053 231 V CA 2.168 64.412 62.300 -0.093 0.000 1.027 231 V CB -0.668 31.145 31.823 -0.016 0.000 0.646 231 V HN 0.343 nan 8.190 nan 0.000 0.447 232 M N -0.627 118.975 119.600 0.003 0.000 2.159 232 M HA -0.180 4.383 4.480 0.138 0.000 0.263 232 M C 2.168 178.472 176.300 0.007 0.000 1.063 232 M CA 1.506 56.812 55.300 0.009 0.000 1.110 232 M CB -1.378 31.236 32.600 0.024 0.000 1.374 232 M HN 0.478 nan 8.290 nan 0.000 0.411 233 Q N 0.041 119.857 119.800 0.027 0.000 2.167 233 Q HA -0.107 4.316 4.340 0.138 0.000 0.202 233 Q C 1.914 177.911 176.000 -0.005 0.000 0.970 233 Q CA 1.293 57.121 55.803 0.042 0.000 0.855 233 Q CB 0.256 29.070 28.738 0.127 0.000 0.911 233 Q HN 0.333 nan 8.270 nan 0.000 0.438 234 V N 0.666 120.529 119.914 -0.084 0.000 2.379 234 V HA -0.231 3.971 4.120 0.138 0.000 0.245 234 V C 2.216 178.273 176.094 -0.062 0.000 1.044 234 V CA 1.344 63.573 62.300 -0.117 0.000 1.036 234 V CB -0.369 31.303 31.823 -0.252 0.000 0.664 234 V HN 0.371 nan 8.190 nan 0.000 0.453 235 I N 0.243 120.784 120.570 -0.048 0.000 2.208 235 I HA -0.249 4.004 4.170 0.138 0.000 0.245 235 I C 2.274 178.388 176.117 -0.005 0.000 1.097 235 I CA 1.610 62.901 61.300 -0.015 0.000 1.363 235 I CB -0.433 37.567 38.000 0.001 0.000 1.051 235 I HN 0.315 nan 8.210 nan 0.000 0.413 236 D N 0.919 121.316 120.400 -0.005 0.000 2.144 236 D HA -0.132 4.590 4.640 0.138 0.000 0.199 236 D C 2.119 178.420 176.300 0.001 0.000 0.984 236 D CA 1.549 55.549 54.000 0.001 0.000 0.834 236 D CB -0.073 40.730 40.800 0.005 0.000 0.955 236 D HN 0.364 nan 8.370 nan 0.000 0.465 237 A N -0.109 122.709 122.820 -0.002 0.000 2.169 237 A HA 0.022 4.425 4.320 0.138 0.000 0.212 237 A C 1.645 179.226 177.584 -0.006 0.000 1.153 237 A CA 1.362 53.397 52.037 -0.003 0.000 0.756 237 A CB -0.084 18.914 19.000 -0.003 0.000 0.813 237 A HN 0.275 nan 8.150 nan 0.000 0.471 238 T N -4.774 109.776 114.554 -0.006 0.000 3.288 238 T HA 0.546 4.978 4.350 0.138 0.000 0.293 238 T C 1.322 176.028 174.700 0.009 0.000 1.008 238 T CA 0.624 62.723 62.100 -0.002 0.000 0.929 238 T CB 0.284 69.147 68.868 -0.008 0.000 1.152 238 T HN 0.374 nan 8.240 nan 0.000 0.517 239 A N 2.355 125.183 122.820 0.013 0.000 1.958 239 A HA -0.144 4.259 4.320 0.138 0.000 0.221 239 A C 2.201 179.804 177.584 0.031 0.000 1.178 239 A CA 1.455 53.506 52.037 0.024 0.000 0.642 239 A CB -0.355 18.658 19.000 0.022 0.000 0.816 239 A HN 0.493 nan 8.150 nan 0.000 0.453 240 E N 0.356 120.570 120.200 0.024 0.000 2.489 240 E HA 0.038 4.471 4.350 0.138 0.000 0.193 240 E C -0.363 176.252 176.600 0.025 0.000 1.057 240 E CA -0.156 56.260 56.400 0.026 0.000 0.866 240 E CB -0.254 29.457 29.700 0.019 0.000 0.916 240 E HN 0.548 nan 8.360 nan 0.000 0.500 241 N N 1.095 119.808 118.700 0.022 0.000 2.513 241 N HA 0.117 4.940 4.740 0.138 0.000 0.274 241 N C 0.084 175.610 175.510 0.026 0.000 1.189 241 N CA -0.229 52.834 53.050 0.020 0.000 0.975 241 N CB 0.893 39.389 38.487 0.014 0.000 1.157 241 N HN -0.083 nan 8.380 nan 0.000 0.465 242 I N 0.831 121.416 120.570 0.024 0.000 2.325 242 I HA 0.102 4.354 4.170 0.138 0.000 0.291 242 I C 1.133 177.263 176.117 0.022 0.000 1.019 242 I CA -0.551 60.764 61.300 0.026 0.000 1.302 242 I CB -0.097 37.916 38.000 0.023 0.000 1.401 242 I HN 0.486 nan 8.210 nan 0.000 0.485 243 S N 4.105 119.818 115.700 0.021 0.000 2.589 243 S HA 0.085 4.638 4.470 0.138 0.000 0.265 243 S C 1.395 176.008 174.600 0.021 0.000 1.342 243 S CA 0.045 58.255 58.200 0.017 0.000 1.005 243 S CB 0.935 64.141 63.200 0.010 0.000 0.909 243 S HN 0.720 nan 8.310 nan 0.000 0.555 244 S N 1.924 117.639 115.700 0.026 0.000 2.383 244 S HA -0.203 4.350 4.470 0.138 0.000 0.227 244 S C 1.895 176.520 174.600 0.041 0.000 1.026 244 S CA 1.229 59.452 58.200 0.037 0.000 0.981 244 S CB -0.825 62.403 63.200 0.046 0.000 0.818 244 S HN 0.761 nan 8.310 nan 0.000 0.472 245 M N 0.344 119.964 119.600 0.034 0.000 2.117 245 M HA -0.002 4.561 4.480 0.138 0.000 0.262 245 M C 2.115 178.424 176.300 0.014 0.000 1.065 245 M CA 1.434 56.749 55.300 0.026 0.000 1.114 245 M CB -0.265 32.342 32.600 0.012 0.000 1.361 245 M HN 0.456 nan 8.290 nan 0.000 0.408 246 L N 0.627 121.855 121.223 0.009 0.000 2.056 246 L HA -0.205 4.218 4.340 0.138 0.000 0.207 246 L C 2.173 179.048 176.870 0.009 0.000 1.078 246 L CA 1.896 56.742 54.840 0.009 0.000 0.749 246 L CB -0.782 41.286 42.059 0.015 0.000 0.901 246 L HN 0.389 nan 8.230 nan 0.000 0.433 247 Q N -0.575 119.233 119.800 0.014 0.000 2.112 247 Q HA -0.244 4.179 4.340 0.138 0.000 0.206 247 Q C 1.845 177.847 176.000 0.003 0.000 0.987 247 Q CA 1.892 57.701 55.803 0.010 0.000 0.858 247 Q CB -0.259 28.491 28.738 0.020 0.000 0.905 247 Q HN 0.566 nan 8.270 nan 0.000 0.420 248 D N 0.380 120.791 120.400 0.019 0.000 2.097 248 D HA -0.142 4.581 4.640 0.138 0.000 0.195 248 D C 1.849 178.133 176.300 -0.027 0.000 0.989 248 D CA 0.838 54.851 54.000 0.021 0.000 0.827 248 D CB -0.129 40.709 40.800 0.064 0.000 0.966 248 D HN 0.156 nan 8.370 nan 0.000 0.456 249 I N 0.801 121.368 120.570 -0.005 0.000 2.226 249 I HA -0.205 4.048 4.170 0.138 0.000 0.245 249 I C 2.287 178.348 176.117 -0.093 0.000 1.100 249 I CA 1.165 62.464 61.300 -0.002 0.000 1.374 249 I CB -0.622 37.397 38.000 0.032 0.000 1.057 249 I HN 0.022 nan 8.210 nan 0.000 0.413 250 R N 0.316 120.777 120.500 -0.065 0.000 2.148 250 R HA 0.019 4.442 4.340 0.138 0.000 0.223 250 R C 1.871 178.107 176.300 -0.107 0.000 1.088 250 R CA 1.093 57.153 56.100 -0.067 0.000 0.985 250 R CB -0.146 30.137 30.300 -0.029 0.000 0.880 250 R HN 0.293 nan 8.270 nan 0.000 0.451 251 A N 0.757 123.503 122.820 -0.123 0.000 2.307 251 A HA 0.177 4.580 4.320 0.138 0.000 0.218 251 A C 0.670 178.105 177.584 -0.248 0.000 1.228 251 A CA -0.196 51.761 52.037 -0.132 0.000 0.857 251 A CB -0.141 18.818 19.000 -0.069 0.000 0.897 251 A HN 0.332 nan 8.150 nan 0.000 0.495 252 L N -0.736 120.192 121.223 -0.490 0.000 3.660 252 L HA -0.242 4.181 4.340 0.138 0.000 0.440 252 L C 0.081 176.592 176.870 -0.598 0.000 1.262 252 L CA 0.336 54.538 54.840 -1.063 0.000 0.837 252 L CB -1.831 39.806 42.059 -0.704 0.000 1.689 252 L HN 0.486 nan 8.230 nan 0.000 0.890 253 R N -0.816 119.518 120.500 -0.276 0.000 2.668 253 R HA 0.472 4.895 4.340 0.138 0.000 0.279 253 R C 0.246 176.664 176.300 0.197 0.000 0.976 253 R CA -1.143 54.978 56.100 0.034 0.000 0.978 253 R CB 1.319 31.662 30.300 0.072 0.000 1.133 253 R HN 0.107 nan 8.270 nan 0.000 0.484 254 H N 0.567 119.676 119.070 0.066 0.000 2.972 254 H HA -0.010 4.629 4.556 0.137 0.000 0.343 254 H C 0.123 175.422 175.328 -0.048 0.000 1.054 254 H CA 0.899 56.873 56.048 -0.123 0.000 1.412 254 H CB 0.739 30.157 29.762 -0.574 0.000 1.385 254 H HN 0.623 nan 8.280 nan 0.000 0.600 255 T N 0.771 115.158 114.554 -0.279 0.000 2.937 255 T HA 0.225 4.658 4.350 0.138 0.000 0.283 255 T C 0.646 175.390 174.700 0.074 0.000 1.012 255 T CA -0.932 61.150 62.100 -0.031 0.000 0.997 255 T CB 1.355 70.178 68.868 -0.076 0.000 1.136 255 T HN 0.774 nan 8.240 nan 0.000 0.551 256 E N -0.114 120.220 120.200 0.224 0.000 2.403 256 E HA 0.110 4.543 4.350 0.138 0.000 0.187 256 E C 1.225 178.000 176.600 0.291 0.000 1.073 256 E CA -0.148 56.466 56.400 0.356 0.000 0.888 256 E CB -0.140 29.730 29.700 0.284 0.000 1.035 256 E HN 0.557 nan 8.360 nan 0.000 0.471 257 I N 1.654 122.313 120.570 0.149 0.000 2.361 257 I HA -0.252 4.001 4.170 0.138 0.000 0.251 257 I C 1.449 177.729 176.117 0.272 0.000 1.133 257 I CA 1.488 62.879 61.300 0.152 0.000 1.413 257 I CB 0.087 38.078 38.000 -0.014 0.000 1.073 257 I HN -0.007 nan 8.210 nan 0.000 0.424 258 D N -0.545 120.006 120.400 0.252 0.000 2.351 258 D HA -0.173 4.550 4.640 0.138 0.000 0.216 258 D C 0.834 177.001 176.300 -0.222 0.000 0.968 258 D CA 1.239 55.313 54.000 0.122 0.000 0.899 258 D CB -0.016 40.797 40.800 0.022 0.000 0.907 258 D HN 0.483 nan 8.370 nan 0.000 0.514 259 Y N -0.739 119.677 120.300 0.194 0.000 2.660 259 Y HA 0.317 4.950 4.550 0.139 0.000 0.254 259 Y C 1.374 177.342 175.900 0.114 0.000 1.176 259 Y CA -0.254 57.919 58.100 0.122 0.000 1.195 259 Y CB 0.534 39.023 38.460 0.048 0.000 1.190 259 Y HN -0.120 nan 8.280 nan 0.000 0.535 260 I N -1.238 119.472 120.570 0.235 0.000 4.786 260 I HA 0.052 4.305 4.170 0.138 0.000 0.248 260 I C 1.078 177.309 176.117 0.191 0.000 0.841 260 I CA -0.170 61.246 61.300 0.193 0.000 2.395 260 I CB -0.091 38.002 38.000 0.155 0.000 1.493 260 I HN -0.174 nan 8.210 nan 0.000 0.494 261 N N 1.566 120.372 118.700 0.177 0.000 2.223 261 N HA -0.108 4.715 4.740 0.138 0.000 0.185 261 N C 1.705 177.227 175.510 0.022 0.000 1.016 261 N CA 1.432 54.566 53.050 0.140 0.000 0.863 261 N CB -0.445 38.151 38.487 0.183 0.000 0.983 261 N HN 0.534 nan 8.380 nan 0.000 0.429 262 G N 0.134 108.966 108.800 0.052 0.000 2.440 262 G HA2 -0.283 3.760 3.960 0.138 0.000 0.218 262 G HA3 -0.283 3.760 3.960 0.138 0.000 0.218 262 G C 1.322 176.089 174.900 -0.222 0.000 1.154 262 G CA 0.449 45.327 45.100 -0.370 0.000 0.767 262 G HN 0.313 nan 8.290 nan 0.000 0.552 263 F N 1.004 120.855 119.950 -0.166 0.000 2.113 263 F HA 0.055 4.666 4.527 0.140 0.000 0.297 263 F C 2.249 178.028 175.800 -0.035 0.000 1.103 263 F CA 0.890 58.819 58.000 -0.117 0.000 1.248 263 F CB -0.261 38.687 39.000 -0.087 0.000 0.999 263 F HN 0.074 nan 8.300 nan 0.000 0.475 264 L N 0.495 121.680 121.223 -0.064 0.000 2.042 264 L HA -0.231 4.191 4.340 0.138 0.000 0.210 264 L C 2.170 178.958 176.870 -0.136 0.000 1.076 264 L CA 1.866 56.677 54.840 -0.048 0.000 0.749 264 L CB -0.962 41.158 42.059 0.101 0.000 0.893 264 L HN 0.301 nan 8.230 nan 0.000 0.432 265 L N -0.735 120.372 121.223 -0.192 0.000 2.093 265 L HA -0.202 4.221 4.340 0.138 0.000 0.208 265 L C 2.811 179.550 176.870 -0.219 0.000 1.085 265 L CA 0.986 55.694 54.840 -0.220 0.000 0.755 265 L CB -0.522 41.321 42.059 -0.359 0.000 0.904 265 L HN 0.306 nan 8.230 nan 0.000 0.435 266 R N -0.363 119.980 120.500 -0.262 0.000 2.081 266 R HA -0.111 4.312 4.340 0.138 0.000 0.235 266 R C 2.452 178.628 176.300 -0.206 0.000 1.131 266 R CA 0.987 56.956 56.100 -0.219 0.000 0.960 266 R CB -0.171 30.015 30.300 -0.191 0.000 0.856 266 R HN 0.266 nan 8.270 nan 0.000 0.436 267 R N 0.386 120.720 120.500 -0.277 0.000 2.090 267 R HA 0.051 4.474 4.340 0.138 0.000 0.228 267 R C 2.166 178.478 176.300 0.020 0.000 1.110 267 R CA 1.268 57.291 56.100 -0.128 0.000 0.973 267 R CB -0.928 29.325 30.300 -0.077 0.000 0.869 267 R HN 0.224 nan 8.270 nan 0.000 0.440 268 A N 1.609 124.414 122.820 -0.025 0.000 1.873 268 A HA -0.259 4.144 4.320 0.138 0.000 0.218 268 A C 2.646 180.223 177.584 -0.012 0.000 1.193 268 A CA 2.922 54.959 52.037 0.001 0.000 0.629 268 A CB -0.819 18.160 19.000 -0.035 0.000 0.826 268 A HN 0.380 nan 8.150 nan 0.000 0.447 269 R N -0.791 119.672 120.500 -0.062 0.000 2.091 269 R HA 0.065 4.488 4.340 0.138 0.000 0.238 269 R C 2.515 178.769 176.300 -0.078 0.000 1.136 269 R CA 2.414 58.474 56.100 -0.067 0.000 0.959 269 R CB -1.768 28.481 30.300 -0.085 0.000 0.856 269 R HN 1.068 nan 8.270 nan 0.000 0.437 270 A N -0.270 122.476 122.820 -0.124 0.000 2.066 270 A HA -0.065 4.337 4.320 0.138 0.000 0.218 270 A C 1.742 179.145 177.584 -0.302 0.000 1.157 270 A CA 1.097 53.008 52.037 -0.211 0.000 0.670 270 A CB -0.309 18.529 19.000 -0.269 0.000 0.804 270 A HN 0.745 nan 8.150 nan 0.000 0.453 271 H N -0.954 118.081 119.070 -0.058 0.000 2.549 271 H HA 0.241 4.880 4.556 0.138 0.000 0.279 271 H C 1.433 176.731 175.328 -0.050 0.000 1.018 271 H CA 0.295 56.309 56.048 -0.056 0.000 1.175 271 H CB -0.109 29.610 29.762 -0.071 0.000 1.485 271 H HN 0.552 nan 8.280 nan 0.000 0.543 272 G N 2.040 110.857 108.800 0.028 0.000 2.356 272 G HA2 -0.289 3.754 3.960 0.138 0.000 0.296 272 G HA3 -0.289 3.754 3.960 0.138 0.000 0.296 272 G C 0.090 174.998 174.900 0.013 0.000 1.022 272 G CA 0.250 45.355 45.100 0.008 0.000 0.961 272 G HN 0.366 nan 8.290 nan 0.000 0.510 273 I N 0.419 121.000 120.570 0.018 0.000 2.437 273 I HA 0.591 4.844 4.170 0.138 0.000 0.298 273 I C 0.816 176.927 176.117 -0.010 0.000 0.984 273 I CA -0.679 60.621 61.300 -0.001 0.000 1.214 273 I CB 1.843 39.836 38.000 -0.013 0.000 1.365 273 I HN 0.284 nan 8.210 nan 0.000 0.469 274 A N 5.678 128.491 122.820 -0.011 0.000 2.328 274 A HA 0.589 4.992 4.320 0.138 0.000 0.284 274 A C -0.041 177.538 177.584 -0.009 0.000 1.160 274 A CA -0.370 51.661 52.037 -0.011 0.000 0.818 274 A CB 0.571 19.567 19.000 -0.007 0.000 1.087 274 A HN 0.686 nan 8.150 nan 0.000 0.504 275 V N 1.133 121.041 119.914 -0.010 0.000 2.502 275 V HA 0.327 4.530 4.120 0.138 0.000 0.261 275 V C -2.124 173.972 176.094 0.003 0.000 0.996 275 V CA -1.015 61.282 62.300 -0.005 0.000 1.095 275 V CB 0.624 32.440 31.823 -0.012 0.000 1.325 275 V HN 0.639 nan 8.190 nan 0.000 0.574 276 P HA -0.155 nan 4.420 nan 0.000 0.216 276 P C 1.418 178.732 177.300 0.023 0.000 1.150 276 P CA 1.699 64.809 63.100 0.016 0.000 0.837 276 P CB 0.686 32.396 31.700 0.017 0.000 0.786 277 E N 0.266 120.481 120.200 0.025 0.000 2.046 277 E HA -0.132 4.301 4.350 0.138 0.000 0.190 277 E C 2.093 178.708 176.600 0.026 0.000 0.982 277 E CA 1.164 57.580 56.400 0.028 0.000 0.800 277 E CB -0.965 28.754 29.700 0.032 0.000 0.756 277 E HN 0.038 nan 8.360 nan 0.000 0.449 278 N N -0.400 118.317 118.700 0.028 0.000 2.149 278 N HA -0.125 4.698 4.740 0.138 0.000 0.188 278 N C 1.640 177.189 175.510 0.064 0.000 1.019 278 N CA 1.839 54.912 53.050 0.038 0.000 0.857 278 N CB -0.331 38.174 38.487 0.029 0.000 0.997 278 N HN 0.249 nan 8.380 nan 0.000 0.426 279 T N 1.160 115.743 114.554 0.047 0.000 2.720 279 T HA -0.089 4.344 4.350 0.138 0.000 0.268 279 T C 2.009 176.775 174.700 0.109 0.000 1.037 279 T CA 0.956 63.103 62.100 0.077 0.000 1.144 279 T CB -0.024 68.866 68.868 0.037 0.000 0.864 279 T HN 0.280 nan 8.240 nan 0.000 0.444 280 R N 0.303 120.838 120.500 0.060 0.000 2.092 280 R HA 0.070 4.493 4.340 0.138 0.000 0.231 280 R C 2.479 178.789 176.300 0.017 0.000 1.119 280 R CA 0.920 57.041 56.100 0.036 0.000 0.970 280 R CB -0.430 29.884 30.300 0.022 0.000 0.864 280 R HN 0.385 nan 8.270 nan 0.000 0.440 281 L N -0.539 120.693 121.223 0.016 0.000 2.056 281 L HA -0.183 4.240 4.340 0.138 0.000 0.207 281 L C 2.330 179.201 176.870 0.002 0.000 1.078 281 L CA 1.212 56.034 54.840 -0.030 0.000 0.749 281 L CB -0.575 41.460 42.059 -0.040 0.000 0.901 281 L HN 0.141 nan 8.230 nan 0.000 0.433 282 F N 1.399 121.310 119.950 -0.064 0.000 2.075 282 F HA -0.219 4.390 4.527 0.137 0.000 0.297 282 F C 2.470 178.229 175.800 -0.068 0.000 1.113 282 F CA 1.764 59.728 58.000 -0.060 0.000 1.218 282 F CB -0.191 38.782 39.000 -0.045 0.000 0.984 282 F HN 0.035 nan 8.300 nan 0.000 0.472 283 E N -0.350 119.828 120.200 -0.038 0.000 2.110 283 E HA -0.274 4.159 4.350 0.138 0.000 0.193 283 E C 2.071 178.565 176.600 -0.177 0.000 0.988 283 E CA 1.550 57.872 56.400 -0.130 0.000 0.804 283 E CB -0.326 29.385 29.700 0.019 0.000 0.745 283 E HN 0.423 nan 8.360 nan 0.000 0.458 284 M N 0.440 119.963 119.600 -0.128 0.000 2.132 284 M HA -0.119 4.444 4.480 0.138 0.000 0.263 284 M C 2.059 178.256 176.300 -0.172 0.000 1.065 284 M CA 1.305 56.531 55.300 -0.123 0.000 1.122 284 M CB 0.002 32.543 32.600 -0.098 0.000 1.365 284 M HN -0.072 nan 8.290 nan 0.000 0.411 285 V N 0.262 120.045 119.914 -0.219 0.000 2.358 285 V HA -0.231 3.971 4.120 0.138 0.000 0.246 285 V C 2.417 178.318 176.094 -0.321 0.000 1.047 285 V CA 1.383 63.541 62.300 -0.238 0.000 1.035 285 V CB -0.835 30.854 31.823 -0.223 0.000 0.658 285 V HN 0.353 nan 8.190 nan 0.000 0.452 286 K N 0.458 120.582 120.400 -0.460 0.000 2.113 286 K HA -0.168 4.235 4.320 0.138 0.000 0.208 286 K C 2.195 178.601 176.600 -0.323 0.000 1.047 286 K CA 1.488 57.498 56.287 -0.461 0.000 0.928 286 K CB -0.493 31.660 32.500 -0.577 0.000 0.716 286 K HN 0.455 nan 8.250 nan 0.000 0.446 287 R N 0.701 121.051 120.500 -0.250 0.000 2.073 287 R HA -0.020 4.403 4.340 0.138 0.000 0.229 287 R C 2.354 178.540 176.300 -0.191 0.000 1.120 287 R CA 1.123 57.112 56.100 -0.186 0.000 0.967 287 R CB -0.109 30.115 30.300 -0.128 0.000 0.862 287 R HN 0.188 nan 8.270 nan 0.000 0.436 288 K N 0.817 121.110 120.400 -0.179 0.000 2.057 288 K HA -0.168 4.235 4.320 0.138 0.000 0.207 288 K C 1.989 178.412 176.600 -0.294 0.000 1.049 288 K CA 1.427 57.631 56.287 -0.138 0.000 0.931 288 K CB -0.049 32.413 32.500 -0.065 0.000 0.714 288 K HN 0.267 nan 8.250 nan 0.000 0.440 289 E N 0.680 120.613 120.200 -0.445 0.000 2.070 289 E HA -0.201 4.232 4.350 0.138 0.000 0.197 289 E C 2.134 178.180 176.600 -0.924 0.000 1.004 289 E CA 1.802 57.664 56.400 -0.896 0.000 0.805 289 E CB -0.134 29.217 29.700 -0.582 0.000 0.744 289 E HN 0.338 nan 8.360 nan 0.000 0.451 290 S N 0.715 116.124 115.700 -0.486 0.000 2.442 290 S HA -0.180 4.373 4.470 0.138 0.000 0.236 290 S C 1.686 176.132 174.600 -0.257 0.000 1.007 290 S CA 1.050 59.056 58.200 -0.324 0.000 0.965 290 S CB -0.199 62.876 63.200 -0.207 0.000 0.773 290 S HN 0.220 nan 8.310 nan 0.000 0.504 291 E N 0.431 120.485 120.200 -0.244 0.000 2.265 291 E HA -0.049 4.384 4.350 0.138 0.000 0.196 291 E C 0.595 177.209 176.600 0.023 0.000 0.996 291 E CA 1.250 57.599 56.400 -0.085 0.000 0.832 291 E CB -0.074 29.618 29.700 -0.014 0.000 0.756 291 E HN 0.962 nan 8.360 nan 0.000 0.491 292 Y N -1.689 118.586 120.300 -0.041 0.000 2.914 292 Y HA 0.518 5.151 4.550 0.138 0.000 0.324 292 Y C 0.246 176.126 175.900 -0.034 0.000 1.280 292 Y CA -1.570 56.511 58.100 -0.031 0.000 1.133 292 Y CB 0.345 38.789 38.460 -0.027 0.000 1.395 292 Y HN -0.229 nan 8.280 nan 0.000 0.645 293 E N 0.000 120.294 120.200 0.157 0.000 2.725 293 E HA 0.000 4.433 4.350 0.138 0.000 0.291 293 E CA 0.000 56.420 56.400 0.034 0.000 0.976 293 E CB 0.000 29.634 29.700 -0.110 0.000 0.812 293 E HN 0.000 nan 8.360 nan 0.000 0.440