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 3g2e_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLKYQLRFGG EXXQGVITAG EILAEAAIKE GRQAFKASTY TSQVRGGPTK DATA SEQUENCE VDIIIDDKEI LFPYAVEGEV DFMLSTADKG YKGFRGGVKE GGIIVVEPNL DATA SEQUENCE VHPESEDYKK WQIFEIPIIT IAKDEVGNVA TQSVVALAIA AYMSKCIDLD DATA SEQUENCE VLKETMLHMV PAKTRDANAK AFDLGVKYAT QAKPHE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.578 174.600 -0.037 0.000 1.055 0 S CA 0.000 58.213 58.200 0.022 0.000 1.107 0 S CB 0.000 63.223 63.200 0.038 0.000 0.593 1 L N 1.068 122.235 121.223 -0.093 0.000 2.341 1 L HA 0.635 4.976 4.340 0.001 0.000 0.267 1 L C -0.211 176.448 176.870 -0.351 0.000 1.009 1 L CA -0.916 53.740 54.840 -0.307 0.000 0.819 1 L CB 2.068 43.757 42.059 -0.615 0.000 1.323 1 L HN 0.826 nan 8.230 nan 0.000 0.425 2 K N 1.452 121.671 120.400 -0.302 0.000 2.258 2 K HA 0.352 4.673 4.320 0.001 0.000 0.284 2 K C -1.631 174.773 176.600 -0.327 0.000 1.051 2 K CA -0.245 55.923 56.287 -0.198 0.000 0.923 2 K CB 0.531 32.977 32.500 -0.090 0.000 1.046 2 K HN 0.336 nan 8.250 nan 0.000 0.474 3 Y N 2.234 122.542 120.300 0.013 0.000 2.387 3 Y HA 0.258 4.809 4.550 0.002 0.000 0.336 3 Y C -0.178 175.731 175.900 0.016 0.000 1.067 3 Y CA -0.631 57.477 58.100 0.013 0.000 1.114 3 Y CB 2.009 40.481 38.460 0.020 0.000 1.208 3 Y HN 0.433 nan 8.280 nan 0.000 0.458 4 Q N 3.863 123.748 119.800 0.143 0.000 2.290 4 Q HA 0.579 4.920 4.340 0.001 0.000 0.269 4 Q C -1.809 174.226 176.000 0.057 0.000 1.016 4 Q CA -0.727 55.127 55.803 0.084 0.000 0.754 4 Q CB 2.267 31.028 28.738 0.038 0.000 1.247 4 Q HN 0.541 nan 8.270 nan 0.000 0.451 5 L N 1.751 123.008 121.223 0.058 0.000 2.386 5 L HA 0.621 4.962 4.340 0.001 0.000 0.271 5 L C -0.556 176.274 176.870 -0.065 0.000 0.993 5 L CA -0.543 54.273 54.840 -0.040 0.000 0.819 5 L CB 2.108 44.161 42.059 -0.010 0.000 1.294 5 L HN 0.420 nan 8.230 nan 0.000 0.414 6 R N 1.920 122.277 120.500 -0.239 0.000 2.437 6 R HA 0.688 5.029 4.340 0.001 0.000 0.310 6 R C -1.782 174.301 176.300 -0.362 0.000 0.955 6 R CA -0.364 55.645 56.100 -0.151 0.000 0.851 6 R CB 0.905 31.151 30.300 -0.090 0.000 1.161 6 R HN 0.440 nan 8.270 nan 0.000 0.446 7 F N 2.120 122.072 119.950 0.005 0.000 2.467 7 F HA 0.578 5.105 4.527 -0.000 0.000 0.336 7 F C 0.690 176.491 175.800 0.001 0.000 1.123 7 F CA -0.701 57.300 58.000 0.003 0.000 0.964 7 F CB 2.606 41.607 39.000 0.003 0.000 1.136 7 F HN 0.635 nan 8.300 nan 0.000 0.447 8 G N 0.962 109.847 108.800 0.142 0.000 2.666 8 G HA2 0.644 4.605 3.960 0.001 0.000 0.303 8 G HA3 0.644 4.605 3.960 0.001 0.000 0.303 8 G C -0.774 174.171 174.900 0.076 0.000 1.412 8 G CA -0.611 44.540 45.100 0.084 0.000 0.979 8 G HN 0.993 nan 8.290 nan 0.000 0.507 9 G N 0.830 109.667 108.800 0.062 0.000 2.772 9 G HA2 0.735 4.695 3.960 0.001 0.000 0.284 9 G HA3 0.735 4.695 3.960 0.001 0.000 0.284 9 G C -0.192 174.727 174.900 0.033 0.000 1.217 9 G CA 0.113 45.242 45.100 0.048 0.000 0.831 9 G HN 1.113 nan 8.290 nan 0.000 0.523 14 G N 0.295 109.105 108.800 0.016 0.000 2.698 14 G HA2 -0.460 3.501 3.960 0.001 0.000 0.337 14 G HA3 -0.460 3.501 3.960 0.001 0.000 0.337 14 G C 0.931 175.844 174.900 0.021 0.000 1.286 14 G CA 0.754 45.864 45.100 0.016 0.000 1.000 14 G HN 0.316 nan 8.290 nan 0.000 0.547 15 V N 1.228 121.155 119.914 0.021 0.000 2.407 15 V HA -0.166 3.955 4.120 0.001 0.000 0.248 15 V C 2.977 179.090 176.094 0.033 0.000 1.055 15 V CA 2.134 64.451 62.300 0.029 0.000 1.049 15 V CB -0.524 31.316 31.823 0.028 0.000 0.662 15 V HN 0.541 nan 8.190 nan 0.000 0.455 16 I N 0.386 120.972 120.570 0.026 0.000 2.194 16 I HA -0.253 3.918 4.170 0.001 0.000 0.246 16 I C 2.500 178.632 176.117 0.025 0.000 1.093 16 I CA 2.142 63.456 61.300 0.023 0.000 1.355 16 I CB -1.806 36.205 38.000 0.019 0.000 1.046 16 I HN 0.344 nan 8.210 nan 0.000 0.413 17 T N 1.128 115.697 114.554 0.025 0.000 2.881 17 T HA -0.089 4.262 4.350 0.001 0.000 0.270 17 T C 2.043 176.763 174.700 0.032 0.000 1.068 17 T CA 1.212 63.327 62.100 0.026 0.000 1.131 17 T CB -0.297 68.586 68.868 0.025 0.000 0.871 17 T HN 0.464 nan 8.240 nan 0.000 0.479 18 A N 1.613 124.455 122.820 0.038 0.000 1.908 18 A HA 0.045 4.366 4.320 0.001 0.000 0.218 18 A C 2.642 180.252 177.584 0.043 0.000 1.181 18 A CA 1.924 53.989 52.037 0.046 0.000 0.627 18 A CB -1.422 17.608 19.000 0.050 0.000 0.818 18 A HN 0.512 nan 8.150 nan 0.000 0.445 19 G N -0.536 108.288 108.800 0.040 0.000 2.421 19 G HA2 -0.214 3.747 3.960 0.001 0.000 0.216 19 G HA3 -0.214 3.747 3.960 0.001 0.000 0.216 19 G C 1.418 176.331 174.900 0.022 0.000 1.171 19 G CA 1.021 46.142 45.100 0.035 0.000 0.775 19 G HN 0.667 nan 8.290 nan 0.000 0.543 20 E N 0.144 120.356 120.200 0.019 0.000 2.077 20 E HA -0.091 4.259 4.350 0.001 0.000 0.193 20 E C 2.514 179.121 176.600 0.011 0.000 0.989 20 E CA 0.786 57.192 56.400 0.011 0.000 0.800 20 E CB -0.190 29.517 29.700 0.011 0.000 0.746 20 E HN 0.490 nan 8.360 nan 0.000 0.452 21 I N 0.732 121.315 120.570 0.022 0.000 2.226 21 I HA -0.260 3.911 4.170 0.001 0.000 0.245 21 I C 2.503 178.635 176.117 0.025 0.000 1.100 21 I CA 0.620 61.936 61.300 0.027 0.000 1.374 21 I CB -0.213 37.815 38.000 0.047 0.000 1.057 21 I HN 0.138 nan 8.210 nan 0.000 0.413 22 L N 1.229 122.468 121.223 0.028 0.000 2.046 22 L HA -0.155 4.186 4.340 0.001 0.000 0.208 22 L C 2.563 179.434 176.870 0.001 0.000 1.077 22 L CA 2.152 57.004 54.840 0.021 0.000 0.747 22 L CB -0.726 41.343 42.059 0.017 0.000 0.896 22 L HN 0.186 nan 8.230 nan 0.000 0.432 23 A N -1.007 121.810 122.820 -0.006 0.000 1.898 23 A HA -0.243 4.077 4.320 0.001 0.000 0.216 23 A C 2.332 179.891 177.584 -0.041 0.000 1.181 23 A CA 1.669 53.689 52.037 -0.028 0.000 0.620 23 A CB -0.696 18.286 19.000 -0.029 0.000 0.819 23 A HN 0.597 nan 8.150 nan 0.000 0.442 24 E N -0.143 120.039 120.200 -0.029 0.000 2.072 24 E HA -0.104 4.247 4.350 0.001 0.000 0.191 24 E C 2.126 178.707 176.600 -0.031 0.000 0.985 24 E CA 0.971 57.351 56.400 -0.034 0.000 0.801 24 E CB -0.248 29.439 29.700 -0.021 0.000 0.750 24 E HN 0.526 nan 8.360 nan 0.000 0.452 25 A N 1.198 124.009 122.820 -0.016 0.000 1.902 25 A HA -0.124 4.197 4.320 0.001 0.000 0.217 25 A C 2.391 179.961 177.584 -0.022 0.000 1.181 25 A CA 1.837 53.867 52.037 -0.012 0.000 0.623 25 A CB -0.782 18.222 19.000 0.007 0.000 0.818 25 A HN 0.417 nan 8.150 nan 0.000 0.443 26 A N -0.180 122.624 122.820 -0.026 0.000 1.902 26 A HA -0.065 4.256 4.320 0.001 0.000 0.217 26 A C 2.109 179.662 177.584 -0.051 0.000 1.181 26 A CA 1.488 53.505 52.037 -0.034 0.000 0.623 26 A CB -0.591 18.388 19.000 -0.034 0.000 0.818 26 A HN 0.491 nan 8.150 nan 0.000 0.443 27 I N -0.512 120.019 120.570 -0.066 0.000 2.226 27 I HA -0.271 3.900 4.170 0.001 0.000 0.245 27 I C 2.323 178.401 176.117 -0.064 0.000 1.100 27 I CA 1.566 62.817 61.300 -0.081 0.000 1.374 27 I CB -0.198 37.742 38.000 -0.101 0.000 1.057 27 I HN 0.263 nan 8.210 nan 0.000 0.413 28 K N 0.466 120.833 120.400 -0.054 0.000 2.280 28 K HA -0.162 4.159 4.320 0.001 0.000 0.202 28 K C 1.764 178.335 176.600 -0.047 0.000 1.047 28 K CA 1.004 57.260 56.287 -0.052 0.000 0.942 28 K CB -0.072 32.397 32.500 -0.052 0.000 0.739 28 K HN 0.373 nan 8.250 nan 0.000 0.457 29 E N -0.575 119.601 120.200 -0.041 0.000 2.427 29 E HA -0.047 4.303 4.350 0.001 0.000 0.196 29 E C 0.815 177.394 176.600 -0.035 0.000 1.028 29 E CA 0.503 56.882 56.400 -0.034 0.000 0.864 29 E CB 0.273 29.956 29.700 -0.027 0.000 0.813 29 E HN 0.500 nan 8.360 nan 0.000 0.514 30 G N 1.461 110.236 108.800 -0.042 0.000 2.144 30 G HA2 -0.238 3.723 3.960 0.001 0.000 0.218 30 G HA3 -0.238 3.723 3.960 0.001 0.000 0.218 30 G C 0.185 175.059 174.900 -0.042 0.000 0.988 30 G CA -0.174 44.901 45.100 -0.041 0.000 0.659 30 G HN 0.072 nan 8.290 nan 0.000 0.522 31 R N -0.356 120.116 120.500 -0.046 0.000 2.549 31 R HA 0.560 4.900 4.340 0.001 0.000 0.259 31 R C -0.006 176.249 176.300 -0.074 0.000 1.095 31 R CA -0.708 55.364 56.100 -0.046 0.000 1.148 31 R CB 0.404 30.683 30.300 -0.036 0.000 1.181 31 R HN 0.179 nan 8.270 nan 0.000 0.571 32 Q N 0.002 119.758 119.800 -0.074 0.000 2.230 32 Q HA 0.585 4.925 4.340 0.001 0.000 0.248 32 Q C -0.954 174.957 176.000 -0.149 0.000 0.915 32 Q CA -0.374 55.350 55.803 -0.131 0.000 0.900 32 Q CB 2.091 30.778 28.738 -0.085 0.000 1.229 32 Q HN 0.665 nan 8.270 nan 0.000 0.439 33 A N 2.035 124.679 122.820 -0.294 0.000 2.566 33 A HA 0.736 5.057 4.320 0.001 0.000 0.297 33 A C -1.683 175.622 177.584 -0.464 0.000 1.059 33 A CA -0.594 51.302 52.037 -0.234 0.000 0.691 33 A CB 1.039 19.956 19.000 -0.139 0.000 1.282 33 A HN 0.487 nan 8.150 nan 0.000 0.401 34 F N 0.837 120.739 119.950 -0.079 0.000 2.546 34 F HA 0.630 5.158 4.527 0.001 0.000 0.320 34 F C 0.377 176.111 175.800 -0.110 0.000 1.076 34 F CA -0.464 57.464 58.000 -0.119 0.000 0.928 34 F CB 2.510 41.396 39.000 -0.190 0.000 1.189 34 F HN 0.543 nan 8.300 nan 0.000 0.465 35 K N 2.122 122.575 120.400 0.088 0.000 2.339 35 K HA 0.800 5.121 4.320 0.001 0.000 0.264 35 K C -1.295 175.293 176.600 -0.020 0.000 0.986 35 K CA -0.480 55.820 56.287 0.022 0.000 0.866 35 K CB 1.134 33.639 32.500 0.008 0.000 1.103 35 K HN 0.757 nan 8.250 nan 0.000 0.441 36 A N 3.076 125.862 122.820 -0.056 0.000 2.304 36 A HA 0.602 4.922 4.320 0.001 0.000 0.323 36 A C -0.784 176.796 177.584 -0.007 0.000 1.195 36 A CA -0.525 51.459 52.037 -0.087 0.000 0.826 36 A CB 1.229 20.158 19.000 -0.118 0.000 1.184 36 A HN 0.714 nan 8.150 nan 0.000 0.496 37 S N -0.193 115.530 115.700 0.039 0.000 2.745 37 S HA 0.883 5.354 4.470 0.001 0.000 0.306 37 S C -0.247 174.400 174.600 0.079 0.000 1.137 37 S CA -0.532 57.695 58.200 0.045 0.000 0.900 37 S CB 1.895 65.133 63.200 0.064 0.000 1.176 37 S HN 0.990 nan 8.310 nan 0.000 0.520 38 T N 0.582 115.183 114.554 0.080 0.000 2.894 38 T HA 0.726 5.077 4.350 0.001 0.000 0.309 38 T C -2.103 172.698 174.700 0.169 0.000 1.208 38 T CA -0.568 61.565 62.100 0.055 0.000 1.016 38 T CB 0.977 69.829 68.868 -0.028 0.000 1.192 38 T HN 0.680 nan 8.240 nan 0.000 0.491 39 Y N -0.745 119.577 120.300 0.037 0.000 2.744 39 Y HA 0.837 5.388 4.550 0.001 0.000 0.330 39 Y C -0.692 175.232 175.900 0.040 0.000 1.263 39 Y CA -0.974 57.149 58.100 0.038 0.000 1.065 39 Y CB 1.362 39.839 38.460 0.029 0.000 1.306 39 Y HN 0.679 nan 8.280 nan 0.000 0.459 40 T N -0.464 114.234 114.554 0.240 0.000 2.883 40 T HA 0.382 4.733 4.350 0.001 0.000 0.296 40 T C 0.311 175.116 174.700 0.175 0.000 1.117 40 T CA -0.143 62.022 62.100 0.109 0.000 1.006 40 T CB 1.291 70.203 68.868 0.072 0.000 1.191 40 T HN 1.135 nan 8.240 nan 0.000 0.508 41 S N 1.557 117.318 115.700 0.101 0.000 2.603 41 S HA 0.092 4.562 4.470 0.001 0.000 0.220 41 S C 0.788 175.426 174.600 0.064 0.000 0.967 41 S CA -0.121 58.135 58.200 0.093 0.000 0.920 41 S CB -0.371 62.867 63.200 0.063 0.000 0.773 41 S HN 0.774 nan 8.310 nan 0.000 0.529 42 Q N 0.858 120.691 119.800 0.055 0.000 2.364 42 Q HA 0.243 4.584 4.340 0.001 0.000 0.267 42 Q C 0.858 176.880 176.000 0.037 0.000 0.999 42 Q CA -0.242 55.583 55.803 0.036 0.000 0.886 42 Q CB 1.035 29.789 28.738 0.028 0.000 1.243 42 Q HN 0.102 nan 8.270 nan 0.000 0.415 43 V N 3.403 123.332 119.914 0.024 0.000 2.295 43 V HA -0.181 3.940 4.120 0.001 0.000 0.246 43 V C 0.957 177.055 176.094 0.007 0.000 1.049 43 V CA 1.625 63.934 62.300 0.016 0.000 1.024 43 V CB -0.439 31.389 31.823 0.009 0.000 0.648 43 V HN 0.751 nan 8.190 nan 0.000 0.447 44 R N 0.150 120.652 120.500 0.004 0.000 2.389 44 R HA 0.277 4.618 4.340 0.001 0.000 0.295 44 R C 1.427 177.736 176.300 0.015 0.000 1.075 44 R CA 0.414 56.514 56.100 0.000 0.000 1.005 44 R CB 0.825 31.123 30.300 -0.004 0.000 0.987 44 R HN 0.375 nan 8.270 nan 0.000 0.452 45 G N 1.953 110.763 108.800 0.017 0.000 2.421 45 G HA2 0.102 4.063 3.960 0.001 0.000 0.217 45 G HA3 0.102 4.063 3.960 0.001 0.000 0.217 45 G C 0.753 175.681 174.900 0.046 0.000 1.143 45 G CA 0.611 45.734 45.100 0.039 0.000 0.784 45 G HN 0.958 nan 8.290 nan 0.000 0.541 46 G N 0.089 108.907 108.800 0.030 0.000 2.645 46 G HA2 -0.060 3.901 3.960 0.001 0.000 0.239 46 G HA3 -0.060 3.901 3.960 0.001 0.000 0.239 46 G C -2.145 172.785 174.900 0.049 0.000 1.331 46 G CA -0.281 44.837 45.100 0.030 0.000 0.890 46 G HN 0.530 nan 8.290 nan 0.000 0.572 47 P HA 0.448 nan 4.420 nan 0.000 0.270 47 P C 0.487 177.874 177.300 0.145 0.000 1.223 47 P CA 0.503 63.656 63.100 0.089 0.000 0.785 47 P CB 0.481 32.231 31.700 0.083 0.000 0.923 48 T N -1.493 113.138 114.554 0.128 0.000 2.943 48 T HA 0.657 5.008 4.350 0.001 0.000 0.284 48 T C -0.590 174.159 174.700 0.083 0.000 1.015 48 T CA -0.899 61.263 62.100 0.103 0.000 1.042 48 T CB 1.680 70.582 68.868 0.057 0.000 1.055 48 T HN 0.500 nan 8.240 nan 0.000 0.500 49 K N 0.867 121.246 120.400 -0.035 0.000 2.550 49 K HA 0.555 4.876 4.320 0.001 0.000 0.252 49 K C -1.657 174.847 176.600 -0.160 0.000 0.943 49 K CA -0.903 55.259 56.287 -0.208 0.000 0.806 49 K CB 2.230 34.281 32.500 -0.749 0.000 1.289 49 K HN 0.778 nan 8.250 nan 0.000 0.435 50 V N -0.197 119.649 119.914 -0.113 0.000 2.735 50 V HA 0.629 4.750 4.120 0.001 0.000 0.310 50 V C -1.153 174.901 176.094 -0.066 0.000 1.061 50 V CA -0.779 61.478 62.300 -0.072 0.000 0.913 50 V CB 1.906 33.715 31.823 -0.023 0.000 1.005 50 V HN 0.701 nan 8.190 nan 0.000 0.428 51 D N 4.250 124.620 120.400 -0.051 0.000 2.192 51 D HA 0.612 5.253 4.640 0.001 0.000 0.246 51 D C -0.680 175.623 176.300 0.006 0.000 1.042 51 D CA -0.140 53.848 54.000 -0.020 0.000 0.847 51 D CB 2.305 43.094 40.800 -0.018 0.000 1.186 51 D HN 0.469 nan 8.370 nan 0.000 0.461 52 I N 2.987 123.575 120.570 0.031 0.000 2.406 52 I HA 0.348 4.519 4.170 0.001 0.000 0.290 52 I C -0.246 175.903 176.117 0.053 0.000 0.999 52 I CA -0.638 60.685 61.300 0.037 0.000 1.124 52 I CB 1.434 39.455 38.000 0.035 0.000 1.289 52 I HN 0.150 nan 8.210 nan 0.000 0.441 53 I N 7.250 127.860 120.570 0.066 0.000 2.406 53 I HA 0.526 4.697 4.170 0.001 0.000 0.290 53 I C -0.070 176.090 176.117 0.072 0.000 0.999 53 I CA -0.557 60.795 61.300 0.086 0.000 1.124 53 I CB 1.872 39.944 38.000 0.120 0.000 1.289 53 I HN 0.373 nan 8.210 nan 0.000 0.441 54 I N 5.066 125.668 120.570 0.055 0.000 2.582 54 I HA 0.498 4.669 4.170 0.001 0.000 0.292 54 I C -0.811 175.326 176.117 0.033 0.000 1.066 54 I CA -0.333 60.981 61.300 0.025 0.000 1.053 54 I CB 2.621 40.624 38.000 0.007 0.000 1.241 54 I HN 0.432 nan 8.210 nan 0.000 0.421 55 D N 2.709 123.121 120.400 0.021 0.000 2.623 55 D HA 0.235 4.876 4.640 0.001 0.000 0.241 55 D C -0.374 175.932 176.300 0.009 0.000 1.241 55 D CA -0.358 53.658 54.000 0.027 0.000 0.788 55 D CB 2.500 43.331 40.800 0.052 0.000 1.413 55 D HN 0.437 nan 8.370 nan 0.000 0.429 56 D N -0.102 120.304 120.400 0.010 0.000 2.183 56 D HA -0.000 4.641 4.640 0.001 0.000 0.205 56 D C 0.582 176.885 176.300 0.006 0.000 0.962 56 D CA 1.034 55.035 54.000 0.002 0.000 0.849 56 D CB 0.271 41.073 40.800 0.003 0.000 0.978 56 D HN 0.339 nan 8.370 nan 0.000 0.488 57 K N 0.835 121.246 120.400 0.018 0.000 2.179 57 K HA 0.252 4.572 4.320 0.001 0.000 0.238 57 K C 0.283 176.906 176.600 0.037 0.000 1.033 57 K CA -0.663 55.639 56.287 0.025 0.000 0.926 57 K CB 0.919 33.437 32.500 0.030 0.000 1.151 57 K HN -0.143 nan 8.250 nan 0.000 0.492 58 E N 0.640 120.868 120.200 0.046 0.000 2.442 58 E HA -0.025 4.326 4.350 0.001 0.000 0.262 58 E C -0.760 175.905 176.600 0.108 0.000 1.004 58 E CA -0.026 56.416 56.400 0.072 0.000 0.928 58 E CB 0.396 30.136 29.700 0.067 0.000 0.937 58 E HN 0.342 nan 8.360 nan 0.000 0.446 59 I N 6.109 126.786 120.570 0.177 0.000 2.312 59 I HA 0.046 4.217 4.170 0.001 0.000 0.290 59 I C 0.917 177.147 176.117 0.187 0.000 1.008 59 I CA -0.274 61.156 61.300 0.216 0.000 1.226 59 I CB 1.015 39.221 38.000 0.343 0.000 1.371 59 I HN 0.596 nan 8.210 nan 0.000 0.468 60 L N 5.724 127.031 121.223 0.140 0.000 2.307 60 L HA 0.117 4.457 4.340 0.001 0.000 0.211 60 L C 0.213 177.169 176.870 0.144 0.000 1.099 60 L CA 0.779 55.691 54.840 0.120 0.000 0.816 60 L CB 0.098 42.223 42.059 0.109 0.000 0.952 60 L HN 0.443 nan 8.230 nan 0.000 0.455 61 F N 2.312 122.239 119.950 -0.039 0.000 2.434 61 F HA 0.419 4.947 4.527 0.001 0.000 0.355 61 F C -2.092 173.606 175.800 -0.170 0.000 1.115 61 F CA -2.914 55.052 58.000 -0.056 0.000 1.010 61 F CB 1.275 40.285 39.000 0.017 0.000 1.234 61 F HN -0.206 nan 8.300 nan 0.000 0.439 62 P HA 0.095 nan 4.420 nan 0.000 0.249 62 P C -1.414 175.137 177.300 -1.249 0.000 1.593 62 P CA 0.486 62.823 63.100 -1.272 0.000 0.896 62 P CB -0.415 30.199 31.700 -1.810 0.000 1.581 63 Y N -0.366 119.360 120.300 -0.956 0.000 2.605 63 Y HA 0.581 5.132 4.550 0.001 0.000 0.343 63 Y C 0.623 176.384 175.900 -0.231 0.000 1.036 63 Y CA -1.530 56.200 58.100 -0.616 0.000 1.065 63 Y CB 1.121 39.119 38.460 -0.770 0.000 1.288 63 Y HN -0.124 nan 8.280 nan 0.000 0.481 64 A N 0.850 123.740 122.820 0.117 0.000 2.462 64 A HA 0.440 4.761 4.320 0.001 0.000 0.243 64 A C -0.644 177.123 177.584 0.305 0.000 1.076 64 A CA -0.396 51.743 52.037 0.169 0.000 0.773 64 A CB -0.152 18.908 19.000 0.100 0.000 1.010 64 A HN 0.508 nan 8.150 nan 0.000 0.493 65 V N 4.144 124.223 119.914 0.274 0.000 2.389 65 V HA 0.104 4.225 4.120 0.001 0.000 0.264 65 V C 0.221 176.395 176.094 0.134 0.000 1.049 65 V CA -0.501 61.928 62.300 0.216 0.000 0.932 65 V CB 0.462 32.369 31.823 0.139 0.000 1.011 65 V HN 0.863 nan 8.190 nan 0.000 0.475 66 E N 3.739 124.007 120.200 0.113 0.000 2.480 66 E HA 0.242 4.593 4.350 0.001 0.000 0.258 66 E C 1.293 177.937 176.600 0.074 0.000 0.984 66 E CA 1.069 57.519 56.400 0.083 0.000 0.930 66 E CB 0.729 30.468 29.700 0.066 0.000 0.936 66 E HN 1.017 nan 8.360 nan 0.000 0.466 67 G N 3.696 112.550 108.800 0.090 0.000 2.213 67 G HA2 -0.305 3.656 3.960 0.001 0.000 0.236 67 G HA3 -0.305 3.656 3.960 0.001 0.000 0.236 67 G C 0.688 175.649 174.900 0.102 0.000 0.991 67 G CA 0.254 45.412 45.100 0.097 0.000 0.629 67 G HN 0.520 nan 8.290 nan 0.000 0.517 68 E N -0.326 119.933 120.200 0.100 0.000 2.562 68 E HA 0.308 4.659 4.350 0.001 0.000 0.214 68 E C 0.559 177.225 176.600 0.111 0.000 0.979 68 E CA -0.136 56.325 56.400 0.101 0.000 1.002 68 E CB 1.308 31.062 29.700 0.091 0.000 1.048 68 E HN 0.307 nan 8.360 nan 0.000 0.488 69 V N 2.940 122.920 119.914 0.109 0.000 2.599 69 V HA -0.094 4.027 4.120 0.001 0.000 0.300 69 V C 1.056 177.227 176.094 0.127 0.000 1.034 69 V CA 0.700 63.062 62.300 0.103 0.000 1.115 69 V CB 0.760 32.620 31.823 0.062 0.000 0.934 69 V HN 0.196 nan 8.190 nan 0.000 0.485 70 D N 2.948 123.437 120.400 0.148 0.000 2.183 70 D HA 0.056 4.697 4.640 0.001 0.000 0.205 70 D C 0.119 176.568 176.300 0.248 0.000 0.962 70 D CA 1.343 55.452 54.000 0.182 0.000 0.849 70 D CB 0.475 41.373 40.800 0.164 0.000 0.978 70 D HN 0.463 nan 8.370 nan 0.000 0.488 71 F N 0.512 120.495 119.950 0.056 0.000 2.596 71 F HA 0.429 4.957 4.527 0.001 0.000 0.311 71 F C -1.653 174.162 175.800 0.024 0.000 1.116 71 F CA -1.021 57.008 58.000 0.048 0.000 0.957 71 F CB 1.778 40.797 39.000 0.032 0.000 1.250 71 F HN -0.336 nan 8.300 nan 0.000 0.444 72 M N 8.103 127.178 119.600 -0.874 0.000 2.457 72 M HA 0.632 5.112 4.480 0.001 0.000 0.300 72 M C -2.380 173.344 176.300 -0.960 0.000 1.141 72 M CA -0.839 54.058 55.300 -0.671 0.000 0.901 72 M CB 2.174 34.571 32.600 -0.338 0.000 1.687 72 M HN 0.793 nan 8.290 nan 0.000 0.449 73 L N 3.214 124.168 121.223 -0.449 0.000 2.362 73 L HA 0.750 5.091 4.340 0.001 0.000 0.275 73 L C -1.384 175.451 176.870 -0.058 0.000 0.998 73 L CA -0.035 54.691 54.840 -0.191 0.000 0.820 73 L CB 2.045 44.167 42.059 0.104 0.000 1.270 73 L HN 0.821 nan 8.230 nan 0.000 0.415 74 S N 1.132 116.813 115.700 -0.031 0.000 2.571 74 S HA 0.516 4.987 4.470 0.001 0.000 0.284 74 S C 0.185 174.779 174.600 -0.010 0.000 1.128 74 S CA 0.067 58.276 58.200 0.015 0.000 0.970 74 S CB 1.506 64.762 63.200 0.094 0.000 1.039 74 S HN 0.779 nan 8.310 nan 0.000 0.485 75 T N 0.853 115.407 114.554 0.000 0.000 3.091 75 T HA 0.610 4.961 4.350 0.001 0.000 0.277 75 T C 0.157 174.842 174.700 -0.025 0.000 0.996 75 T CA 0.148 62.233 62.100 -0.024 0.000 0.897 75 T CB 0.358 69.217 68.868 -0.015 0.000 1.109 75 T HN 0.822 nan 8.240 nan 0.000 0.534 76 A N 0.737 123.556 122.820 -0.001 0.000 2.353 76 A HA 0.624 4.944 4.320 0.001 0.000 0.299 76 A C 0.523 178.115 177.584 0.014 0.000 1.089 76 A CA -0.525 51.514 52.037 0.004 0.000 0.736 76 A CB 1.400 20.418 19.000 0.029 0.000 1.195 76 A HN 0.116 nan 8.150 nan 0.000 0.447 77 D N 1.745 122.135 120.400 -0.016 0.000 2.104 77 D HA -0.173 4.468 4.640 0.001 0.000 0.194 77 D C 1.519 177.847 176.300 0.046 0.000 0.994 77 D CA 1.877 55.880 54.000 0.004 0.000 0.830 77 D CB 0.238 41.035 40.800 -0.005 0.000 0.959 77 D HN 0.554 nan 8.370 nan 0.000 0.452 78 K N -0.677 119.725 120.400 0.002 0.000 2.097 78 K HA 0.072 4.392 4.320 0.001 0.000 0.205 78 K C 1.988 178.515 176.600 -0.123 0.000 1.050 78 K CA 1.142 57.399 56.287 -0.051 0.000 0.938 78 K CB -0.477 31.991 32.500 -0.054 0.000 0.718 78 K HN 0.214 nan 8.250 nan 0.000 0.442 79 G N -0.578 108.191 108.800 -0.052 0.000 2.394 79 G HA2 -0.283 3.678 3.960 0.001 0.000 0.215 79 G HA3 -0.283 3.678 3.960 0.001 0.000 0.215 79 G C 1.455 176.349 174.900 -0.010 0.000 1.165 79 G CA 0.735 45.821 45.100 -0.023 0.000 0.784 79 G HN 0.331 nan 8.290 nan 0.000 0.535 80 Y N 1.640 121.897 120.300 -0.072 0.000 2.070 80 Y HA -0.160 4.391 4.550 0.001 0.000 0.280 80 Y C 2.809 178.610 175.900 -0.165 0.000 1.148 80 Y CA 2.393 60.424 58.100 -0.115 0.000 1.125 80 Y CB -0.224 38.153 38.460 -0.138 0.000 0.975 80 Y HN 0.125 nan 8.280 nan 0.000 0.492 81 K N -0.537 119.737 120.400 -0.210 0.000 2.097 81 K HA -0.104 4.217 4.320 0.001 0.000 0.206 81 K C 2.318 178.705 176.600 -0.356 0.000 1.049 81 K CA 1.147 57.265 56.287 -0.282 0.000 0.933 81 K CB -0.623 31.837 32.500 -0.066 0.000 0.717 81 K HN 0.530 nan 8.250 nan 0.000 0.442 82 G N 0.025 108.572 108.800 -0.422 0.000 2.421 82 G HA2 -0.162 3.799 3.960 0.001 0.000 0.217 82 G HA3 -0.162 3.799 3.960 0.001 0.000 0.217 82 G C 1.033 175.597 174.900 -0.560 0.000 1.143 82 G CA 0.492 45.246 45.100 -0.576 0.000 0.784 82 G HN 0.146 nan 8.290 nan 0.000 0.541 83 F N 0.418 120.230 119.950 -0.230 0.000 2.694 83 F HA 0.252 4.780 4.527 0.001 0.000 0.292 83 F C 2.478 178.084 175.800 -0.322 0.000 1.121 83 F CA -0.154 57.714 58.000 -0.220 0.000 1.352 83 F CB -0.041 38.862 39.000 -0.162 0.000 1.107 83 F HN 0.009 nan 8.300 nan 0.000 0.597 84 R N 1.258 121.512 120.500 -0.410 0.000 2.193 84 R HA -0.028 4.313 4.340 0.001 0.000 0.229 84 R C 1.922 177.882 176.300 -0.567 0.000 1.110 84 R CA 1.483 57.175 56.100 -0.680 0.000 0.988 84 R CB -1.581 27.948 30.300 -1.284 0.000 0.871 84 R HN 0.337 nan 8.270 nan 0.000 0.458 85 G N 0.469 109.103 108.800 -0.277 0.000 2.479 85 G HA2 -0.197 3.764 3.960 0.001 0.000 0.220 85 G HA3 -0.197 3.764 3.960 0.001 0.000 0.220 85 G C 1.394 176.353 174.900 0.097 0.000 1.115 85 G CA 0.653 45.760 45.100 0.012 0.000 0.757 85 G HN 0.535 nan 8.290 nan 0.000 0.560 86 G N -0.422 108.394 108.800 0.026 0.000 2.985 86 G HA2 0.263 4.224 3.960 0.001 0.000 0.209 86 G HA3 0.263 4.224 3.960 0.001 0.000 0.209 86 G C 0.406 175.358 174.900 0.087 0.000 1.165 86 G CA -0.062 45.078 45.100 0.068 0.000 0.776 86 G HN 0.269 nan 8.290 nan 0.000 0.541 87 V N 2.088 122.033 119.914 0.052 0.000 2.555 87 V HA 0.151 4.271 4.120 0.001 0.000 0.286 87 V C 0.778 177.112 176.094 0.399 0.000 1.044 87 V CA -0.921 61.440 62.300 0.103 0.000 1.026 87 V CB 0.978 32.676 31.823 -0.208 0.000 0.981 87 V HN 0.565 nan 8.190 nan 0.000 0.480 88 K N 3.830 124.403 120.400 0.289 0.000 2.469 88 K HA 0.101 4.422 4.320 0.001 0.000 0.274 88 K C 0.206 176.987 176.600 0.301 0.000 0.983 88 K CA -0.323 56.114 56.287 0.250 0.000 0.974 88 K CB 0.886 33.484 32.500 0.164 0.000 0.913 88 K HN 0.729 nan 8.250 nan 0.000 0.493 89 E N 0.816 121.075 120.200 0.099 0.000 2.452 89 E HA -0.021 4.330 4.350 0.001 0.000 0.261 89 E C 0.675 177.276 176.600 0.002 0.000 0.987 89 E CA 1.063 57.398 56.400 -0.108 0.000 0.926 89 E CB -0.055 29.550 29.700 -0.158 0.000 0.934 89 E HN 0.841 nan 8.360 nan 0.000 0.452 90 G N 2.835 111.624 108.800 -0.018 0.000 2.184 90 G HA2 -0.276 3.684 3.960 0.001 0.000 0.264 90 G HA3 -0.276 3.684 3.960 0.001 0.000 0.264 90 G C 0.511 175.546 174.900 0.224 0.000 0.975 90 G CA 0.088 45.248 45.100 0.100 0.000 0.642 90 G HN 0.875 nan 8.290 nan 0.000 0.536 91 G N -0.742 108.263 108.800 0.343 0.000 2.651 91 G HA2 0.527 4.488 3.960 0.001 0.000 0.260 91 G HA3 0.527 4.488 3.960 0.001 0.000 0.260 91 G C 0.120 175.230 174.900 0.349 0.000 1.216 91 G CA -0.479 44.818 45.100 0.328 0.000 0.913 91 G HN 0.667 nan 8.290 nan 0.000 0.535 92 I N 0.218 120.965 120.570 0.295 0.000 2.331 92 I HA 0.313 4.484 4.170 0.001 0.000 0.292 92 I C -0.274 175.897 176.117 0.089 0.000 0.998 92 I CA -0.113 61.389 61.300 0.337 0.000 1.267 92 I CB 1.369 39.626 38.000 0.428 0.000 1.386 92 I HN 0.141 nan 8.210 nan 0.000 0.476 93 I N 6.895 127.543 120.570 0.129 0.000 2.418 93 I HA 0.346 4.517 4.170 0.001 0.000 0.287 93 I C -0.586 175.565 176.117 0.056 0.000 1.008 93 I CA -0.834 60.415 61.300 -0.085 0.000 1.104 93 I CB 1.870 39.829 38.000 -0.069 0.000 1.264 93 I HN 0.151 nan 8.210 nan 0.000 0.438 94 V N 6.955 126.805 119.914 -0.106 0.000 2.394 94 V HA 0.456 4.576 4.120 0.001 0.000 0.282 94 V C 0.067 176.151 176.094 -0.017 0.000 1.031 94 V CA -0.593 61.741 62.300 0.056 0.000 0.881 94 V CB 1.640 33.539 31.823 0.127 0.000 0.982 94 V HN 0.543 nan 8.190 nan 0.000 0.451 95 V N 1.593 121.502 119.914 -0.009 0.000 2.864 95 V HA 0.674 4.795 4.120 0.001 0.000 0.314 95 V C -0.322 175.733 176.094 -0.065 0.000 1.073 95 V CA -0.800 61.443 62.300 -0.095 0.000 0.956 95 V CB 2.193 33.864 31.823 -0.253 0.000 1.023 95 V HN 0.723 nan 8.190 nan 0.000 0.435 96 E N 4.837 124.981 120.200 -0.094 0.000 2.052 96 E HA 0.345 4.695 4.350 0.001 0.000 0.283 96 E C -1.888 174.642 176.600 -0.116 0.000 1.071 96 E CA -2.143 54.209 56.400 -0.081 0.000 0.851 96 E CB 1.993 31.648 29.700 -0.075 0.000 1.066 96 E HN 0.663 nan 8.360 nan 0.000 0.396 97 P HA -0.074 nan 4.420 nan 0.000 0.226 97 P C 0.545 177.826 177.300 -0.033 0.000 1.153 97 P CA 0.616 63.686 63.100 -0.049 0.000 0.777 97 P CB 0.540 32.257 31.700 0.028 0.000 0.794 98 N N -0.504 118.179 118.700 -0.029 0.000 2.494 98 N HA 0.037 4.777 4.740 0.001 0.000 0.182 98 N C 1.516 177.013 175.510 -0.021 0.000 1.076 98 N CA 0.798 53.858 53.050 0.017 0.000 0.908 98 N CB 0.024 38.517 38.487 0.009 0.000 0.967 98 N HN 0.314 nan 8.380 nan 0.000 0.449 99 L N -1.093 120.022 121.223 -0.181 0.000 2.953 99 L HA 0.258 4.598 4.340 0.001 0.000 0.258 99 L C -0.150 176.455 176.870 -0.442 0.000 1.100 99 L CA 0.138 54.857 54.840 -0.203 0.000 0.971 99 L CB 0.982 42.979 42.059 -0.102 0.000 1.474 99 L HN -0.242 nan 8.230 nan 0.000 0.540 100 V N 0.551 120.108 119.914 -0.595 0.000 2.448 100 V HA 0.398 4.518 4.120 0.001 0.000 0.295 100 V C -0.894 174.733 176.094 -0.779 0.000 1.025 100 V CA -0.517 61.442 62.300 -0.568 0.000 0.859 100 V CB 1.385 32.967 31.823 -0.402 0.000 0.988 100 V HN 0.153 nan 8.190 nan 0.000 0.431 101 H N 3.788 122.771 119.070 -0.145 0.000 2.854 101 H HA 0.356 4.913 4.556 0.001 0.000 0.275 101 H C -2.715 172.534 175.328 -0.131 0.000 1.198 101 H CA -2.015 53.968 56.048 -0.108 0.000 1.489 101 H CB 1.402 31.142 29.762 -0.036 0.000 1.519 101 H HN 0.440 nan 8.280 nan 0.000 0.503 102 P HA -0.003 nan 4.420 nan 0.000 0.271 102 P C 0.511 177.768 177.300 -0.071 0.000 1.218 102 P CA -0.268 62.717 63.100 -0.192 0.000 0.780 102 P CB 1.193 32.572 31.700 -0.535 0.000 0.901 103 E N 0.818 121.020 120.200 0.003 0.000 2.442 103 E HA -0.033 4.318 4.350 0.001 0.000 0.262 103 E C 1.287 177.878 176.600 -0.015 0.000 1.004 103 E CA 0.401 56.816 56.400 0.024 0.000 0.928 103 E CB 0.331 30.059 29.700 0.047 0.000 0.937 103 E HN 0.462 nan 8.360 nan 0.000 0.446 104 S N 2.736 118.492 115.700 0.094 0.000 2.383 104 S HA -0.237 4.234 4.470 0.001 0.000 0.229 104 S C 1.330 176.033 174.600 0.171 0.000 1.030 104 S CA 1.308 59.643 58.200 0.224 0.000 1.002 104 S CB -0.148 63.173 63.200 0.202 0.000 0.829 104 S HN 0.412 nan 8.310 nan 0.000 0.467 105 E N 1.924 122.173 120.200 0.082 0.000 2.209 105 E HA -0.107 4.244 4.350 0.001 0.000 0.196 105 E C 1.538 178.159 176.600 0.036 0.000 0.993 105 E CA 1.320 57.754 56.400 0.056 0.000 0.819 105 E CB -0.574 29.145 29.700 0.032 0.000 0.745 105 E HN 0.553 nan 8.360 nan 0.000 0.477 106 D N -0.502 119.903 120.400 0.008 0.000 2.178 106 D HA -0.154 4.486 4.640 0.001 0.000 0.201 106 D C 1.327 177.662 176.300 0.059 0.000 0.980 106 D CA 0.887 54.959 54.000 0.120 0.000 0.842 106 D CB -0.302 40.573 40.800 0.124 0.000 0.948 106 D HN 0.333 nan 8.370 nan 0.000 0.472 107 Y N 0.982 121.353 120.300 0.118 0.000 2.403 107 Y HA -0.059 4.492 4.550 0.001 0.000 0.291 107 Y C 2.014 177.949 175.900 0.059 0.000 1.143 107 Y CA 0.747 58.894 58.100 0.077 0.000 1.257 107 Y CB -0.237 38.240 38.460 0.029 0.000 0.984 107 Y HN -0.003 nan 8.280 nan 0.000 0.550 108 K N -0.181 120.299 120.400 0.133 0.000 2.314 108 K HA -0.013 4.308 4.320 0.001 0.000 0.198 108 K C 1.571 178.120 176.600 -0.085 0.000 1.045 108 K CA 0.794 57.102 56.287 0.034 0.000 0.988 108 K CB 0.070 32.576 32.500 0.011 0.000 0.783 108 K HN 0.222 nan 8.250 nan 0.000 0.484 109 K N -0.730 119.542 120.400 -0.213 0.000 2.242 109 K HA 0.059 4.380 4.320 0.001 0.000 0.200 109 K C 0.339 176.554 176.600 -0.643 0.000 1.050 109 K CA 0.494 56.421 56.287 -0.601 0.000 0.981 109 K CB 0.405 32.186 32.500 -1.198 0.000 0.795 109 K HN 0.007 nan 8.250 nan 0.000 0.477 110 W N 1.249 122.571 121.300 0.036 0.000 2.902 110 W HA 0.383 5.044 4.660 0.002 0.000 0.346 110 W C -0.639 175.924 176.519 0.073 0.000 1.139 110 W CA -0.807 56.571 57.345 0.056 0.000 1.139 110 W CB 0.942 30.431 29.460 0.049 0.000 1.439 110 W HN -0.162 nan 8.180 nan 0.000 0.558 111 Q N 1.811 121.813 119.800 0.337 0.000 2.377 111 Q HA 0.393 4.734 4.340 0.001 0.000 0.249 111 Q C -0.339 175.767 176.000 0.177 0.000 1.005 111 Q CA -0.088 55.831 55.803 0.194 0.000 0.912 111 Q CB 0.957 29.847 28.738 0.252 0.000 1.223 111 Q HN 0.234 nan 8.270 nan 0.000 0.459 112 I N 3.210 123.814 120.570 0.056 0.000 2.378 112 I HA 0.389 4.560 4.170 0.001 0.000 0.291 112 I C -0.684 175.403 176.117 -0.051 0.000 0.992 112 I CA -0.609 60.766 61.300 0.124 0.000 1.154 112 I CB 0.840 38.953 38.000 0.189 0.000 1.315 112 I HN 0.404 nan 8.210 nan 0.000 0.448 113 F N 3.715 123.755 119.950 0.150 0.000 2.495 113 F HA 0.416 4.943 4.527 0.001 0.000 0.327 113 F C 0.208 176.067 175.800 0.098 0.000 1.103 113 F CA -0.696 57.389 58.000 0.140 0.000 0.949 113 F CB 1.677 40.764 39.000 0.145 0.000 1.142 113 F HN 0.364 nan 8.300 nan 0.000 0.457 114 E N 4.190 124.549 120.200 0.265 0.000 2.113 114 E HA 0.557 4.908 4.350 0.001 0.000 0.273 114 E C -1.013 175.675 176.600 0.148 0.000 0.924 114 E CA -0.301 56.194 56.400 0.159 0.000 0.764 114 E CB 1.675 31.453 29.700 0.130 0.000 1.104 114 E HN 0.434 nan 8.360 nan 0.000 0.406 115 I N 4.761 125.383 120.570 0.088 0.000 2.478 115 I HA 0.246 4.417 4.170 0.001 0.000 0.287 115 I C -2.284 173.798 176.117 -0.059 0.000 1.042 115 I CA -2.374 58.943 61.300 0.029 0.000 1.067 115 I CB 2.412 40.431 38.000 0.032 0.000 1.233 115 I HN 0.280 nan 8.210 nan 0.000 0.431 116 P HA 0.276 nan 4.420 nan 0.000 0.231 116 P C 0.816 178.013 177.300 -0.172 0.000 1.811 116 P CA -0.078 62.954 63.100 -0.114 0.000 1.051 116 P CB 0.105 31.757 31.700 -0.080 0.000 1.951 117 I N 1.260 121.746 120.570 -0.141 0.000 2.208 117 I HA -0.233 3.938 4.170 0.001 0.000 0.245 117 I C 2.147 178.202 176.117 -0.103 0.000 1.097 117 I CA 1.234 62.451 61.300 -0.138 0.000 1.363 117 I CB -0.392 37.560 38.000 -0.079 0.000 1.051 117 I HN 0.108 nan 8.210 nan 0.000 0.413 118 I N 0.380 120.906 120.570 -0.072 0.000 2.179 118 I HA -0.243 3.928 4.170 0.001 0.000 0.242 118 I C 2.591 178.677 176.117 -0.052 0.000 1.088 118 I CA 1.789 63.059 61.300 -0.049 0.000 1.357 118 I CB -1.925 36.055 38.000 -0.034 0.000 1.051 118 I HN 0.236 nan 8.210 nan 0.000 0.409 119 T N 1.606 116.123 114.554 -0.062 0.000 2.746 119 T HA -0.078 4.273 4.350 0.001 0.000 0.267 119 T C 2.112 176.772 174.700 -0.067 0.000 1.039 119 T CA 1.220 63.288 62.100 -0.053 0.000 1.142 119 T CB -0.277 68.563 68.868 -0.047 0.000 0.866 119 T HN 0.208 nan 8.240 nan 0.000 0.444 120 I N 1.354 121.847 120.570 -0.129 0.000 2.163 120 I HA -0.204 3.966 4.170 0.001 0.000 0.243 120 I C 2.855 178.932 176.117 -0.066 0.000 1.085 120 I CA 1.293 62.509 61.300 -0.140 0.000 1.347 120 I CB -0.419 37.393 38.000 -0.313 0.000 1.044 120 I HN 0.191 nan 8.210 nan 0.000 0.408 121 A N 0.366 123.149 122.820 -0.062 0.000 1.898 121 A HA -0.230 4.091 4.320 0.001 0.000 0.216 121 A C 2.375 179.951 177.584 -0.015 0.000 1.181 121 A CA 1.842 53.862 52.037 -0.029 0.000 0.620 121 A CB -0.450 18.535 19.000 -0.025 0.000 0.819 121 A HN 0.361 nan 8.150 nan 0.000 0.442 122 K N -0.872 119.517 120.400 -0.018 0.000 2.062 122 K HA -0.133 4.188 4.320 0.001 0.000 0.205 122 K C 1.075 177.674 176.600 -0.003 0.000 1.051 122 K CA 1.687 57.969 56.287 -0.008 0.000 0.941 122 K CB -0.057 32.437 32.500 -0.009 0.000 0.719 122 K HN 0.352 nan 8.250 nan 0.000 0.440 123 D N 0.051 120.448 120.400 -0.004 0.000 2.290 123 D HA -0.041 4.600 4.640 0.001 0.000 0.224 123 D C 1.682 177.990 176.300 0.014 0.000 0.967 123 D CA 0.969 54.973 54.000 0.005 0.000 0.893 123 D CB 0.045 40.849 40.800 0.007 0.000 1.037 123 D HN 0.260 nan 8.370 nan 0.000 0.477 124 E N 0.276 120.486 120.200 0.017 0.000 2.076 124 E HA -0.043 4.308 4.350 0.001 0.000 0.190 124 E C 2.076 178.692 176.600 0.028 0.000 0.979 124 E CA 0.566 56.986 56.400 0.033 0.000 0.807 124 E CB 0.323 30.059 29.700 0.060 0.000 0.761 124 E HN 0.035 nan 8.360 nan 0.000 0.454 125 V N -0.263 119.663 119.914 0.019 0.000 2.649 125 V HA 0.044 4.165 4.120 0.001 0.000 0.248 125 V C 1.597 177.700 176.094 0.015 0.000 1.054 125 V CA 1.162 63.474 62.300 0.020 0.000 1.073 125 V CB -0.266 31.568 31.823 0.018 0.000 0.699 125 V HN 0.542 nan 8.190 nan 0.000 0.463 126 G N 1.272 110.078 108.800 0.011 0.000 2.132 126 G HA2 -0.246 3.714 3.960 0.001 0.000 0.234 126 G HA3 -0.246 3.714 3.960 0.001 0.000 0.234 126 G C -0.038 174.866 174.900 0.007 0.000 0.989 126 G CA 0.340 45.445 45.100 0.009 0.000 0.676 126 G HN 0.606 nan 8.290 nan 0.000 0.522 127 N N -0.819 117.885 118.700 0.006 0.000 2.655 127 N HA 0.292 5.033 4.740 0.001 0.000 0.277 127 N C 0.722 176.234 175.510 0.004 0.000 1.177 127 N CA 0.241 53.294 53.050 0.006 0.000 0.882 127 N CB 1.341 39.833 38.487 0.009 0.000 1.481 127 N HN 0.335 nan 8.380 nan 0.000 0.547 128 V N 3.439 123.354 119.914 0.002 0.000 2.594 128 V HA -0.122 3.999 4.120 0.001 0.000 0.253 128 V C 2.016 178.110 176.094 0.001 0.000 1.069 128 V CA 2.673 64.972 62.300 -0.002 0.000 1.082 128 V CB -0.570 31.251 31.823 -0.002 0.000 0.680 128 V HN 0.732 nan 8.190 nan 0.000 0.469 129 A N 0.135 122.958 122.820 0.006 0.000 1.972 129 A HA -0.205 4.115 4.320 0.001 0.000 0.219 129 A C 2.336 179.928 177.584 0.012 0.000 1.169 129 A CA 2.263 54.306 52.037 0.009 0.000 0.635 129 A CB -1.087 17.919 19.000 0.011 0.000 0.810 129 A HN 0.763 nan 8.150 nan 0.000 0.446 130 T N -0.689 113.873 114.554 0.012 0.000 3.155 130 T HA -0.142 4.209 4.350 0.001 0.000 0.264 130 T C 1.642 176.350 174.700 0.013 0.000 1.160 130 T CA 1.068 63.179 62.100 0.019 0.000 1.075 130 T CB -0.626 68.255 68.868 0.022 0.000 0.921 130 T HN 0.805 nan 8.240 nan 0.000 0.533 131 Q N 1.402 121.204 119.800 0.003 0.000 2.181 131 Q HA -0.116 4.225 4.340 0.001 0.000 0.205 131 Q C 2.177 178.180 176.000 0.005 0.000 0.980 131 Q CA 1.700 57.499 55.803 -0.006 0.000 0.862 131 Q CB -0.766 27.965 28.738 -0.011 0.000 0.905 131 Q HN 0.522 nan 8.270 nan 0.000 0.429 132 S N 0.947 116.657 115.700 0.017 0.000 2.368 132 S HA -0.161 4.309 4.470 0.001 0.000 0.226 132 S C 2.012 176.635 174.600 0.038 0.000 1.044 132 S CA 1.660 59.877 58.200 0.029 0.000 1.062 132 S CB -0.390 62.830 63.200 0.033 0.000 0.931 132 S HN 0.308 nan 8.310 nan 0.000 0.440 133 V N 1.215 121.158 119.914 0.049 0.000 2.649 133 V HA -0.040 4.081 4.120 0.001 0.000 0.248 133 V C 2.236 178.347 176.094 0.029 0.000 1.054 133 V CA 0.797 63.149 62.300 0.087 0.000 1.073 133 V CB -0.538 31.365 31.823 0.133 0.000 0.699 133 V HN 0.316 nan 8.190 nan 0.000 0.463 134 V N 0.812 120.722 119.914 -0.005 0.000 2.255 134 V HA -0.294 3.827 4.120 0.001 0.000 0.247 134 V C 2.765 178.812 176.094 -0.078 0.000 1.051 134 V CA 2.284 64.548 62.300 -0.060 0.000 1.018 134 V CB -1.205 30.581 31.823 -0.061 0.000 0.641 134 V HN 0.556 nan 8.190 nan 0.000 0.445 135 A N -0.194 122.608 122.820 -0.030 0.000 1.933 135 A HA -0.202 4.119 4.320 0.001 0.000 0.218 135 A C 2.182 179.761 177.584 -0.008 0.000 1.175 135 A CA 2.139 54.179 52.037 0.005 0.000 0.628 135 A CB -0.597 18.424 19.000 0.036 0.000 0.814 135 A HN 0.493 nan 8.150 nan 0.000 0.444 136 L N -0.210 121.003 121.223 -0.016 0.000 2.012 136 L HA -0.094 4.247 4.340 0.001 0.000 0.210 136 L C 2.627 179.418 176.870 -0.132 0.000 1.073 136 L CA 2.425 57.255 54.840 -0.016 0.000 0.748 136 L CB -0.718 41.384 42.059 0.072 0.000 0.891 136 L HN 0.318 nan 8.230 nan 0.000 0.431 137 A N -0.201 122.425 122.820 -0.323 0.000 1.902 137 A HA -0.167 4.153 4.320 0.001 0.000 0.217 137 A C 2.264 179.641 177.584 -0.344 0.000 1.181 137 A CA 2.082 53.701 52.037 -0.697 0.000 0.623 137 A CB -0.956 17.352 19.000 -1.154 0.000 0.818 137 A HN 0.543 nan 8.150 nan 0.000 0.443 138 I N -0.146 120.295 120.570 -0.216 0.000 2.163 138 I HA -0.322 3.849 4.170 0.001 0.000 0.243 138 I C 3.000 179.007 176.117 -0.183 0.000 1.085 138 I CA 1.196 62.433 61.300 -0.104 0.000 1.347 138 I CB -0.380 37.618 38.000 -0.004 0.000 1.044 138 I HN 0.364 nan 8.210 nan 0.000 0.408 139 A N 0.648 123.307 122.820 -0.270 0.000 1.883 139 A HA -0.198 4.123 4.320 0.001 0.000 0.217 139 A C 2.524 179.723 177.584 -0.641 0.000 1.186 139 A CA 2.073 53.655 52.037 -0.760 0.000 0.624 139 A CB -0.913 17.871 19.000 -0.360 0.000 0.822 139 A HN 0.454 nan 8.150 nan 0.000 0.444 140 A N -1.748 120.889 122.820 -0.305 0.000 1.898 140 A HA -0.057 4.264 4.320 0.001 0.000 0.216 140 A C 2.158 179.637 177.584 -0.175 0.000 1.181 140 A CA 1.595 53.518 52.037 -0.189 0.000 0.620 140 A CB -0.817 18.152 19.000 -0.051 0.000 0.819 140 A HN 0.699 nan 8.150 nan 0.000 0.442 141 Y N 0.083 120.242 120.300 -0.235 0.000 2.114 141 Y HA -0.240 4.311 4.550 0.001 0.000 0.284 141 Y C 2.399 178.181 175.900 -0.196 0.000 1.143 141 Y CA 2.293 60.284 58.100 -0.182 0.000 1.135 141 Y CB -0.188 38.167 38.460 -0.175 0.000 0.980 141 Y HN 0.204 nan 8.280 nan 0.000 0.499 142 M N -0.343 119.141 119.600 -0.194 0.000 2.132 142 M HA -0.146 4.335 4.480 0.001 0.000 0.263 142 M C 2.397 178.546 176.300 -0.252 0.000 1.065 142 M CA 1.939 57.108 55.300 -0.218 0.000 1.122 142 M CB -1.615 30.925 32.600 -0.100 0.000 1.365 142 M HN 0.488 nan 8.290 nan 0.000 0.411 143 S N -0.626 114.856 115.700 -0.365 0.000 2.496 143 S HA -0.015 4.456 4.470 0.001 0.000 0.224 143 S C 0.855 175.359 174.600 -0.160 0.000 0.996 143 S CA 0.126 58.191 58.200 -0.225 0.000 0.927 143 S CB -0.065 62.957 63.200 -0.297 0.000 0.774 143 S HN 0.356 nan 8.310 nan 0.000 0.524 144 K N 0.240 120.516 120.400 -0.207 0.000 3.088 144 K HA -0.185 4.136 4.320 0.001 0.000 0.273 144 K C 1.164 177.706 176.600 -0.097 0.000 1.111 144 K CA 0.901 57.093 56.287 -0.158 0.000 0.803 144 K CB -3.434 28.981 32.500 -0.140 0.000 1.226 144 K HN 0.836 nan 8.250 nan 0.000 0.485 145 C N -1.167 118.075 119.300 -0.098 0.000 2.500 145 C HA 0.523 4.984 4.460 0.001 0.000 0.273 145 C C 1.165 176.132 174.990 -0.038 0.000 1.428 145 C CA -0.123 58.860 59.018 -0.058 0.000 1.766 145 C CB -0.553 27.152 27.740 -0.058 0.000 1.817 145 C HN 0.521 nan 8.230 nan 0.000 0.543 146 I N -0.140 120.408 120.570 -0.037 0.000 2.842 146 I HA 0.276 4.447 4.170 0.001 0.000 0.297 146 I C -1.414 174.704 176.117 0.002 0.000 1.380 146 I CA -0.353 60.940 61.300 -0.012 0.000 1.018 146 I CB 1.479 39.480 38.000 0.001 0.000 1.311 146 I HN 0.026 nan 8.210 nan 0.000 0.439 147 D N 6.014 126.420 120.400 0.011 0.000 2.487 147 D HA 0.067 4.708 4.640 0.001 0.000 0.243 147 D C 1.047 177.386 176.300 0.065 0.000 1.154 147 D CA 0.351 54.366 54.000 0.026 0.000 0.876 147 D CB 1.107 41.916 40.800 0.016 0.000 1.161 147 D HN 0.536 nan 8.370 nan 0.000 0.478 148 L N 3.519 124.805 121.223 0.105 0.000 2.046 148 L HA -0.189 4.152 4.340 0.001 0.000 0.208 148 L C 2.016 178.975 176.870 0.150 0.000 1.077 148 L CA 0.904 55.873 54.840 0.216 0.000 0.747 148 L CB -0.243 41.972 42.059 0.259 0.000 0.896 148 L HN 0.445 nan 8.230 nan 0.000 0.432 149 D N -0.286 120.156 120.400 0.070 0.000 2.097 149 D HA -0.147 4.494 4.640 0.001 0.000 0.195 149 D C 2.364 178.644 176.300 -0.034 0.000 0.989 149 D CA 1.207 55.207 54.000 0.001 0.000 0.827 149 D CB -0.209 40.597 40.800 0.009 0.000 0.966 149 D HN 0.081 nan 8.370 nan 0.000 0.456 150 V N 1.388 121.298 119.914 -0.006 0.000 2.282 150 V HA -0.248 3.873 4.120 0.001 0.000 0.249 150 V C 2.547 178.626 176.094 -0.024 0.000 1.057 150 V CA 1.330 63.623 62.300 -0.011 0.000 1.032 150 V CB -0.477 31.346 31.823 0.000 0.000 0.645 150 V HN 0.135 nan 8.190 nan 0.000 0.447 151 L N 0.188 121.408 121.223 -0.004 0.000 2.056 151 L HA -0.149 4.191 4.340 0.001 0.000 0.207 151 L C 2.421 179.190 176.870 -0.168 0.000 1.078 151 L CA 2.200 57.041 54.840 0.001 0.000 0.749 151 L CB -0.801 41.342 42.059 0.141 0.000 0.901 151 L HN 0.251 nan 8.230 nan 0.000 0.433 152 K N -0.885 119.260 120.400 -0.426 0.000 2.057 152 K HA -0.189 4.132 4.320 0.001 0.000 0.207 152 K C 1.959 178.322 176.600 -0.395 0.000 1.049 152 K CA 1.464 57.242 56.287 -0.848 0.000 0.931 152 K CB -0.012 31.868 32.500 -1.035 0.000 0.714 152 K HN 0.318 nan 8.250 nan 0.000 0.440 153 E N 0.118 120.189 120.200 -0.214 0.000 2.072 153 E HA -0.122 4.229 4.350 0.001 0.000 0.191 153 E C 2.063 178.673 176.600 0.016 0.000 0.985 153 E CA 1.447 57.788 56.400 -0.099 0.000 0.801 153 E CB -0.490 29.198 29.700 -0.019 0.000 0.750 153 E HN 0.349 nan 8.360 nan 0.000 0.452 154 T N 2.199 116.767 114.554 0.023 0.000 2.708 154 T HA -0.150 4.200 4.350 0.001 0.000 0.266 154 T C 1.763 176.487 174.700 0.041 0.000 1.037 154 T CA 1.428 63.571 62.100 0.071 0.000 1.146 154 T CB -0.199 68.680 68.868 0.017 0.000 0.865 154 T HN 0.119 nan 8.240 nan 0.000 0.435 155 M N 1.018 120.597 119.600 -0.034 0.000 2.108 155 M HA -0.065 4.416 4.480 0.001 0.000 0.261 155 M C 2.066 178.339 176.300 -0.045 0.000 1.066 155 M CA 1.653 56.933 55.300 -0.033 0.000 1.107 155 M CB -0.895 31.671 32.600 -0.056 0.000 1.356 155 M HN 0.281 nan 8.290 nan 0.000 0.406 156 L N -0.825 120.332 121.223 -0.109 0.000 2.083 156 L HA -0.246 4.095 4.340 0.001 0.000 0.209 156 L C 2.216 178.996 176.870 -0.151 0.000 1.083 156 L CA 1.367 56.116 54.840 -0.152 0.000 0.752 156 L CB -0.954 40.968 42.059 -0.229 0.000 0.899 156 L HN 0.415 nan 8.230 nan 0.000 0.433 157 H N -1.206 117.833 119.070 -0.052 0.000 2.491 157 H HA -0.067 4.489 4.556 0.001 0.000 0.290 157 H C 2.242 177.552 175.328 -0.029 0.000 1.050 157 H CA 1.138 57.163 56.048 -0.038 0.000 1.309 157 H CB 0.085 29.824 29.762 -0.038 0.000 1.392 157 H HN 0.278 nan 8.280 nan 0.000 0.554 158 M N 0.270 119.920 119.600 0.083 0.000 2.334 158 M HA 0.018 4.499 4.480 0.001 0.000 0.266 158 M C 0.484 176.798 176.300 0.024 0.000 1.082 158 M CA 0.208 55.536 55.300 0.046 0.000 1.141 158 M CB 0.572 33.191 32.600 0.033 0.000 1.380 158 M HN 0.062 nan 8.290 nan 0.000 0.440 159 V N -1.326 118.594 119.914 0.009 0.000 2.743 159 V HA 0.467 4.588 4.120 0.001 0.000 0.301 159 V C -2.642 173.450 176.094 -0.002 0.000 1.057 159 V CA -2.356 59.946 62.300 0.003 0.000 1.006 159 V CB 0.089 31.911 31.823 -0.000 0.000 1.024 159 V HN -0.027 nan 8.190 nan 0.000 0.473 160 P HA 0.267 nan 4.420 nan 0.000 0.268 160 P C 0.813 178.107 177.300 -0.009 0.000 1.205 160 P CA 0.443 63.542 63.100 -0.002 0.000 0.771 160 P CB 0.942 32.643 31.700 0.001 0.000 0.858 161 A N 4.055 126.868 122.820 -0.012 0.000 1.927 161 A HA -0.282 4.039 4.320 0.001 0.000 0.220 161 A C 1.906 179.481 177.584 -0.014 0.000 1.185 161 A CA 1.683 53.709 52.037 -0.018 0.000 0.639 161 A CB -0.940 18.051 19.000 -0.015 0.000 0.820 161 A HN 0.440 nan 8.150 nan 0.000 0.451 162 K N -0.453 119.943 120.400 -0.008 0.000 2.113 162 K HA -0.141 4.180 4.320 0.001 0.000 0.208 162 K C 1.964 178.562 176.600 -0.004 0.000 1.047 162 K CA 1.930 58.215 56.287 -0.005 0.000 0.928 162 K CB -1.092 31.407 32.500 -0.001 0.000 0.716 162 K HN 0.785 nan 8.250 nan 0.000 0.446 163 T N -2.736 111.816 114.554 -0.003 0.000 3.086 163 T HA 0.136 4.487 4.350 0.001 0.000 0.250 163 T C 1.810 176.508 174.700 -0.003 0.000 1.074 163 T CA -0.117 61.983 62.100 0.000 0.000 0.988 163 T CB 0.360 69.231 68.868 0.004 0.000 0.988 163 T HN 0.070 nan 8.240 nan 0.000 0.530 164 R N 1.370 121.861 120.500 -0.014 0.000 2.091 164 R HA -0.112 4.228 4.340 0.001 0.000 0.238 164 R C 1.680 177.969 176.300 -0.019 0.000 1.136 164 R CA 1.995 58.080 56.100 -0.026 0.000 0.959 164 R CB -0.285 29.989 30.300 -0.043 0.000 0.856 164 R HN 0.318 nan 8.270 nan 0.000 0.437 165 D N -0.070 120.323 120.400 -0.012 0.000 2.097 165 D HA -0.124 4.516 4.640 0.001 0.000 0.195 165 D C 1.721 178.026 176.300 0.009 0.000 0.989 165 D CA 1.621 55.618 54.000 -0.004 0.000 0.827 165 D CB -0.322 40.476 40.800 -0.003 0.000 0.966 165 D HN 0.370 nan 8.370 nan 0.000 0.456 166 A N 1.038 123.865 122.820 0.012 0.000 1.933 166 A HA -0.176 4.144 4.320 0.001 0.000 0.218 166 A C 2.005 179.609 177.584 0.034 0.000 1.175 166 A CA 1.270 53.319 52.037 0.021 0.000 0.628 166 A CB -0.361 18.649 19.000 0.017 0.000 0.814 166 A HN 0.125 nan 8.150 nan 0.000 0.444 167 N N 0.238 118.957 118.700 0.031 0.000 2.171 167 N HA -0.046 4.695 4.740 0.001 0.000 0.184 167 N C 1.941 177.498 175.510 0.079 0.000 1.021 167 N CA 1.373 54.454 53.050 0.051 0.000 0.854 167 N CB -0.462 38.045 38.487 0.033 0.000 0.994 167 N HN 0.441 nan 8.380 nan 0.000 0.426 168 A N 1.368 124.212 122.820 0.040 0.000 1.933 168 A HA -0.162 4.159 4.320 0.001 0.000 0.218 168 A C 2.209 179.852 177.584 0.099 0.000 1.175 168 A CA 1.464 53.528 52.037 0.045 0.000 0.628 168 A CB -0.407 18.588 19.000 -0.008 0.000 0.814 168 A HN 0.269 nan 8.150 nan 0.000 0.444 169 K N -0.360 120.082 120.400 0.071 0.000 2.025 169 K HA -0.048 4.272 4.320 0.001 0.000 0.207 169 K C 2.198 178.852 176.600 0.091 0.000 1.049 169 K CA 1.155 57.485 56.287 0.071 0.000 0.933 169 K CB -0.357 32.171 32.500 0.047 0.000 0.714 169 K HN 0.344 nan 8.250 nan 0.000 0.438 170 A N 0.844 123.717 122.820 0.088 0.000 1.892 170 A HA -0.215 4.105 4.320 0.001 0.000 0.218 170 A C 2.050 179.695 177.584 0.102 0.000 1.188 170 A CA 1.666 53.751 52.037 0.079 0.000 0.631 170 A CB -0.974 18.067 19.000 0.068 0.000 0.822 170 A HN 0.516 nan 8.150 nan 0.000 0.447 171 F N 1.055 121.010 119.950 0.007 0.000 2.069 171 F HA -0.224 4.304 4.527 0.001 0.000 0.298 171 F C 1.961 177.767 175.800 0.010 0.000 1.113 171 F CA 2.266 60.270 58.000 0.007 0.000 1.214 171 F CB -0.172 38.830 39.000 0.003 0.000 0.978 171 F HN 0.251 nan 8.300 nan 0.000 0.474 172 D N 0.489 121.048 120.400 0.264 0.000 2.123 172 D HA -0.199 4.442 4.640 0.001 0.000 0.196 172 D C 2.418 178.746 176.300 0.046 0.000 0.992 172 D CA 1.593 55.681 54.000 0.147 0.000 0.833 172 D CB -0.611 40.262 40.800 0.123 0.000 0.954 172 D HN 0.328 nan 8.370 nan 0.000 0.455 173 L N 0.481 121.743 121.223 0.065 0.000 2.046 173 L HA -0.061 4.279 4.340 0.001 0.000 0.208 173 L C 2.609 179.548 176.870 0.115 0.000 1.077 173 L CA 1.302 56.212 54.840 0.117 0.000 0.747 173 L CB -0.761 41.387 42.059 0.149 0.000 0.896 173 L HN 0.085 nan 8.230 nan 0.000 0.432 174 G N -0.230 108.554 108.800 -0.028 0.000 2.476 174 G HA2 -0.235 3.726 3.960 0.001 0.000 0.218 174 G HA3 -0.235 3.726 3.960 0.001 0.000 0.218 174 G C 1.597 176.402 174.900 -0.159 0.000 1.164 174 G CA 1.074 46.107 45.100 -0.111 0.000 0.768 174 G HN 0.190 nan 8.290 nan 0.000 0.560 175 V N 1.066 120.834 119.914 -0.244 0.000 2.295 175 V HA -0.178 3.943 4.120 0.001 0.000 0.246 175 V C 2.695 178.600 176.094 -0.314 0.000 1.049 175 V CA 2.400 64.519 62.300 -0.302 0.000 1.024 175 V CB -0.439 31.264 31.823 -0.201 0.000 0.648 175 V HN 0.540 nan 8.190 nan 0.000 0.447 176 K N -0.698 119.602 120.400 -0.166 0.000 2.009 176 K HA -0.244 4.077 4.320 0.001 0.000 0.210 176 K C 2.189 178.668 176.600 -0.202 0.000 1.049 176 K CA 2.196 58.374 56.287 -0.182 0.000 0.929 176 K CB -0.454 31.959 32.500 -0.145 0.000 0.714 176 K HN 0.464 nan 8.250 nan 0.000 0.440 177 Y N 0.381 120.588 120.300 -0.155 0.000 2.224 177 Y HA -0.146 4.405 4.550 0.002 0.000 0.289 177 Y C 2.412 178.229 175.900 -0.140 0.000 1.146 177 Y CA 1.391 59.424 58.100 -0.110 0.000 1.182 177 Y CB -0.255 38.163 38.460 -0.069 0.000 0.983 177 Y HN 0.273 nan 8.280 nan 0.000 0.524 178 A N -0.813 121.956 122.820 -0.084 0.000 1.930 178 A HA -0.167 4.154 4.320 0.001 0.000 0.217 178 A C 2.239 179.622 177.584 -0.335 0.000 1.175 178 A CA 2.124 54.048 52.037 -0.188 0.000 0.627 178 A CB -1.087 17.788 19.000 -0.208 0.000 0.815 178 A HN 0.394 nan 8.150 nan 0.000 0.443 179 T N 0.170 114.379 114.554 -0.575 0.000 2.777 179 T HA -0.143 4.208 4.350 0.001 0.000 0.266 179 T C 1.923 176.544 174.700 -0.131 0.000 1.040 179 T CA 1.755 63.572 62.100 -0.471 0.000 1.141 179 T CB -0.215 68.376 68.868 -0.462 0.000 0.868 179 T HN 0.657 nan 8.240 nan 0.000 0.444 180 Q N 0.499 120.229 119.800 -0.118 0.000 2.432 180 Q HA 0.332 4.673 4.340 0.001 0.000 0.205 180 Q C 0.935 176.966 176.000 0.052 0.000 0.945 180 Q CA -0.111 55.665 55.803 -0.046 0.000 0.924 180 Q CB 0.045 28.714 28.738 -0.114 0.000 1.016 180 Q HN 0.435 nan 8.270 nan 0.000 0.503 181 A N 1.648 124.527 122.820 0.099 0.000 2.477 181 A HA 0.211 4.532 4.320 0.001 0.000 0.246 181 A C -0.090 177.752 177.584 0.430 0.000 1.078 181 A CA -0.019 52.175 52.037 0.261 0.000 0.770 181 A CB 0.369 19.547 19.000 0.296 0.000 1.011 181 A HN -0.094 nan 8.150 nan 0.000 0.494 182 K N 2.311 122.944 120.400 0.388 0.000 2.259 182 K HA 0.554 4.874 4.320 0.001 0.000 0.249 182 K C -2.884 173.683 176.600 -0.056 0.000 0.942 182 K CA -2.227 54.220 56.287 0.268 0.000 0.816 182 K CB 1.434 33.996 32.500 0.103 0.000 1.155 182 K HN 0.451 nan 8.250 nan 0.000 0.428 183 P HA 0.044 nan 4.420 nan 0.000 0.271 183 P C -0.333 176.802 177.300 -0.275 0.000 1.218 183 P CA -0.108 62.521 63.100 -0.784 0.000 0.780 183 P CB 0.422 31.744 31.700 -0.629 0.000 0.901 184 H N 2.837 121.740 119.070 -0.279 0.000 2.764 184 H HA 0.031 4.588 4.556 0.001 0.000 0.341 184 H C 0.671 175.879 175.328 -0.200 0.000 1.072 184 H CA 0.030 55.935 56.048 -0.238 0.000 1.444 184 H CB 0.779 30.355 29.762 -0.311 0.000 1.458 184 H HN 0.515 nan 8.280 nan 0.000 0.572 185 E N 0.000 120.085 120.200 -0.191 0.000 2.725 185 E HA 0.000 4.351 4.350 0.001 0.000 0.291 185 E CA 0.000 56.365 56.400 -0.058 0.000 0.976 185 E CB 0.000 29.628 29.700 -0.121 0.000 0.812 185 E HN 0.000 nan 8.360 nan 0.000 0.440