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 2vzh_1_A DATA FIRST_RESID 2 DATA SEQUENCE TYSIVAISGS PSRNSTTAKL AEYALAHVLA RSDSQGRHIH VIDLDPKALL DATA SEQUENCE RGDLSNAKLK EAVDATCNAD GLIVATPIYK ASYTGLLKAF LDILPQFALA DATA SEQUENCE GKAALPLATG GSPAHVLALD YGLRPVLHSM GVRHVVQSFF LVQSQFSVVD DATA SEQUENCE GKLAVEDDVA SQLNNAIDHF RLSLSSEPST RHLGHPRPS 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.536 174.700 -0.273 0.000 1.109 2 T CA 0.000 61.942 62.100 -0.264 0.000 1.349 2 T CB 0.000 68.800 68.868 -0.113 0.000 0.612 3 Y N 1.107 121.388 120.300 -0.032 0.000 2.320 3 Y HA 0.574 5.124 4.550 0.001 0.000 0.324 3 Y C 1.032 176.919 175.900 -0.021 0.000 1.190 3 Y CA -0.527 57.551 58.100 -0.037 0.000 1.215 3 Y CB 1.349 39.772 38.460 -0.062 0.000 1.221 3 Y HN 0.544 nan 8.280 nan 0.000 0.486 4 S N 4.247 120.050 115.700 0.172 0.000 2.448 4 S HA 0.519 4.989 4.470 0.001 0.000 0.320 4 S C -1.017 173.643 174.600 0.101 0.000 1.071 4 S CA -0.712 57.551 58.200 0.104 0.000 1.113 4 S CB -0.236 63.009 63.200 0.074 0.000 0.972 4 S HN 0.436 nan 8.310 nan 0.000 0.465 5 I N 5.327 125.950 120.570 0.089 0.000 2.377 5 I HA 0.452 4.623 4.170 0.001 0.000 0.293 5 I C -0.320 175.839 176.117 0.071 0.000 0.987 5 I CA -0.821 60.535 61.300 0.093 0.000 1.185 5 I CB 1.498 39.557 38.000 0.098 0.000 1.341 5 I HN 0.344 nan 8.210 nan 0.000 0.455 6 V N 5.421 125.372 119.914 0.062 0.000 2.409 6 V HA 0.630 4.751 4.120 0.001 0.000 0.291 6 V C 0.385 176.454 176.094 -0.040 0.000 1.020 6 V CA -0.744 61.570 62.300 0.023 0.000 0.848 6 V CB 1.650 33.500 31.823 0.044 0.000 0.990 6 V HN 0.883 nan 8.190 nan 0.000 0.430 7 A N 6.330 129.077 122.820 -0.123 0.000 2.310 7 A HA 0.880 5.201 4.320 0.001 0.000 0.299 7 A C -0.553 176.904 177.584 -0.210 0.000 1.147 7 A CA -0.372 51.502 52.037 -0.272 0.000 0.818 7 A CB 0.426 19.063 19.000 -0.605 0.000 1.096 7 A HN 0.785 nan 8.150 nan 0.000 0.495 8 I N 2.453 122.912 120.570 -0.186 0.000 2.503 8 I HA 0.258 4.428 4.170 0.001 0.000 0.282 8 I C 0.003 176.041 176.117 -0.133 0.000 1.059 8 I CA -0.162 61.052 61.300 -0.144 0.000 1.081 8 I CB 2.023 39.968 38.000 -0.092 0.000 1.210 8 I HN 0.691 nan 8.210 nan 0.000 0.450 9 S N 2.910 118.547 115.700 -0.104 0.000 2.537 9 S HA 0.726 5.196 4.470 0.001 0.000 0.301 9 S C 0.438 174.989 174.600 -0.082 0.000 1.092 9 S CA -0.512 57.646 58.200 -0.070 0.000 1.048 9 S CB 2.029 65.240 63.200 0.018 0.000 1.053 9 S HN 0.756 nan 8.310 nan 0.000 0.501 10 G N 0.238 108.992 108.800 -0.076 0.000 3.596 10 G HA2 0.255 4.216 3.960 0.001 0.000 0.274 10 G HA3 0.255 4.216 3.960 0.001 0.000 0.274 10 G C 0.180 175.010 174.900 -0.115 0.000 1.007 10 G CA -0.286 44.764 45.100 -0.082 0.000 0.825 10 G HN 0.753 nan 8.290 nan 0.000 0.508 11 S N 1.684 117.318 115.700 -0.110 0.000 2.549 11 S HA 0.254 4.724 4.470 0.001 0.000 0.286 11 S C -0.527 174.035 174.600 -0.065 0.000 1.314 11 S CA -0.806 57.317 58.200 -0.129 0.000 1.062 11 S CB 1.473 64.635 63.200 -0.063 0.000 0.865 11 S HN 0.161 nan 8.310 nan 0.000 0.498 12 P HA 0.056 nan 4.420 nan 0.000 0.240 12 P C 0.136 177.468 177.300 0.052 0.000 1.190 12 P CA 0.096 63.209 63.100 0.022 0.000 0.781 12 P CB -0.026 31.713 31.700 0.064 0.000 0.931 13 S N -0.173 115.567 115.700 0.067 0.000 2.585 13 S HA 0.446 4.916 4.470 0.001 0.000 0.277 13 S C 0.412 175.030 174.600 0.031 0.000 1.241 13 S CA -0.720 57.517 58.200 0.063 0.000 1.041 13 S CB 1.450 64.702 63.200 0.087 0.000 0.987 13 S HN -0.191 nan 8.310 nan 0.000 0.512 14 R N 1.127 121.639 120.500 0.020 0.000 2.543 14 R HA 0.346 4.686 4.340 0.001 0.000 0.268 14 R C 0.226 176.533 176.300 0.010 0.000 1.067 14 R CA -0.236 55.868 56.100 0.005 0.000 1.142 14 R CB -0.274 30.021 30.300 -0.008 0.000 1.110 14 R HN 1.024 nan 8.270 nan 0.000 0.549 15 N N -0.396 118.307 118.700 0.005 0.000 2.758 15 N HA -0.205 4.535 4.740 0.001 0.000 0.248 15 N C -1.229 174.290 175.510 0.015 0.000 1.076 15 N CA 1.035 54.093 53.050 0.014 0.000 0.696 15 N CB -0.849 37.648 38.487 0.017 0.000 0.979 15 N HN 0.516 nan 8.380 nan 0.000 0.550 16 S N -0.698 115.009 115.700 0.012 0.000 2.515 16 S HA 0.191 4.662 4.470 0.001 0.000 0.285 16 S C 1.810 176.389 174.600 -0.035 0.000 1.265 16 S CA 0.494 58.691 58.200 -0.005 0.000 1.079 16 S CB 0.496 63.701 63.200 0.008 0.000 0.877 16 S HN 0.438 nan 8.310 nan 0.000 0.493 17 T N 2.131 116.627 114.554 -0.096 0.000 3.043 17 T HA -0.041 4.309 4.350 0.001 0.000 0.263 17 T C 1.728 176.224 174.700 -0.339 0.000 1.094 17 T CA 1.146 63.101 62.100 -0.242 0.000 1.127 17 T CB -0.689 67.990 68.868 -0.314 0.000 0.905 17 T HN 0.615 nan 8.240 nan 0.000 0.490 18 T N 2.343 116.770 114.554 -0.211 0.000 2.720 18 T HA 0.011 4.361 4.350 0.001 0.000 0.268 18 T C 2.429 177.071 174.700 -0.097 0.000 1.037 18 T CA 1.413 63.408 62.100 -0.175 0.000 1.144 18 T CB -0.801 67.996 68.868 -0.120 0.000 0.864 18 T HN 0.621 nan 8.240 nan 0.000 0.444 19 A N 1.687 124.496 122.820 -0.018 0.000 1.933 19 A HA -0.117 4.204 4.320 0.001 0.000 0.218 19 A C 2.249 179.924 177.584 0.152 0.000 1.175 19 A CA 1.496 53.599 52.037 0.111 0.000 0.628 19 A CB -0.416 18.686 19.000 0.170 0.000 0.814 19 A HN 0.477 nan 8.150 nan 0.000 0.444 20 K N -0.467 119.976 120.400 0.072 0.000 2.097 20 K HA -0.020 4.301 4.320 0.001 0.000 0.206 20 K C 1.919 178.635 176.600 0.194 0.000 1.049 20 K CA 1.112 57.495 56.287 0.159 0.000 0.933 20 K CB -0.323 32.297 32.500 0.199 0.000 0.717 20 K HN 0.465 nan 8.250 nan 0.000 0.442 21 L N 0.602 121.821 121.223 -0.007 0.000 1.994 21 L HA -0.192 4.148 4.340 0.001 0.000 0.208 21 L C 2.458 179.395 176.870 0.113 0.000 1.071 21 L CA 1.365 56.248 54.840 0.073 0.000 0.745 21 L CB -0.473 41.536 42.059 -0.083 0.000 0.892 21 L HN 0.211 nan 8.230 nan 0.000 0.431 22 A N -0.616 122.205 122.820 0.001 0.000 1.933 22 A HA -0.270 4.050 4.320 0.001 0.000 0.218 22 A C 2.058 179.558 177.584 -0.139 0.000 1.175 22 A CA 1.942 53.906 52.037 -0.121 0.000 0.628 22 A CB -0.435 18.414 19.000 -0.252 0.000 0.814 22 A HN 0.471 nan 8.150 nan 0.000 0.444 23 E N -1.366 118.848 120.200 0.025 0.000 2.112 23 E HA -0.128 4.223 4.350 0.001 0.000 0.190 23 E C 1.681 178.338 176.600 0.095 0.000 0.979 23 E CA 1.127 57.578 56.400 0.084 0.000 0.814 23 E CB -0.527 29.321 29.700 0.248 0.000 0.762 23 E HN 0.659 nan 8.360 nan 0.000 0.460 24 Y N 0.514 120.863 120.300 0.081 0.000 2.128 24 Y HA -0.230 4.320 4.550 0.001 0.000 0.284 24 Y C 2.066 178.004 175.900 0.063 0.000 1.154 24 Y CA 2.272 60.426 58.100 0.090 0.000 1.149 24 Y CB -0.732 37.807 38.460 0.131 0.000 0.976 24 Y HN 0.095 nan 8.280 nan 0.000 0.505 25 A N 0.067 122.869 122.820 -0.030 0.000 1.902 25 A HA -0.192 4.129 4.320 0.001 0.000 0.217 25 A C 2.198 179.726 177.584 -0.093 0.000 1.181 25 A CA 1.786 53.758 52.037 -0.108 0.000 0.623 25 A CB -1.248 17.713 19.000 -0.064 0.000 0.818 25 A HN 0.568 nan 8.150 nan 0.000 0.443 26 L N -0.367 120.802 121.223 -0.089 0.000 2.093 26 L HA -0.016 4.324 4.340 0.001 0.000 0.208 26 L C 2.617 179.466 176.870 -0.035 0.000 1.085 26 L CA 2.111 56.919 54.840 -0.054 0.000 0.755 26 L CB -0.658 41.345 42.059 -0.095 0.000 0.904 26 L HN 0.325 nan 8.230 nan 0.000 0.435 27 A N -1.667 121.111 122.820 -0.071 0.000 1.969 27 A HA -0.246 4.074 4.320 0.001 0.000 0.218 27 A C 2.356 179.872 177.584 -0.113 0.000 1.169 27 A CA 1.466 53.456 52.037 -0.080 0.000 0.635 27 A CB -1.002 17.945 19.000 -0.088 0.000 0.810 27 A HN 0.696 nan 8.150 nan 0.000 0.445 28 H N 0.194 119.088 119.070 -0.293 0.000 2.321 28 H HA -0.093 4.463 4.556 0.001 0.000 0.300 28 H C 2.024 177.278 175.328 -0.124 0.000 1.087 28 H CA 2.154 58.043 56.048 -0.266 0.000 1.319 28 H CB -0.129 29.403 29.762 -0.383 0.000 1.379 28 H HN 0.226 nan 8.280 nan 0.000 0.501 29 V N 1.546 121.526 119.914 0.111 0.000 2.358 29 V HA -0.241 3.880 4.120 0.001 0.000 0.246 29 V C 2.995 179.093 176.094 0.007 0.000 1.047 29 V CA 1.472 63.821 62.300 0.081 0.000 1.035 29 V CB -0.556 31.331 31.823 0.106 0.000 0.658 29 V HN 0.332 nan 8.190 nan 0.000 0.452 30 L N 0.195 121.416 121.223 -0.003 0.000 2.217 30 L HA -0.006 4.334 4.340 0.001 0.000 0.211 30 L C 2.581 179.434 176.870 -0.028 0.000 1.107 30 L CA 1.242 56.081 54.840 -0.003 0.000 0.783 30 L CB -0.827 41.234 42.059 0.004 0.000 0.919 30 L HN 0.364 nan 8.230 nan 0.000 0.442 31 A N 0.218 122.996 122.820 -0.069 0.000 2.172 31 A HA -0.083 4.237 4.320 0.001 0.000 0.216 31 A C 2.076 179.605 177.584 -0.092 0.000 1.154 31 A CA 0.974 52.957 52.037 -0.090 0.000 0.701 31 A CB -0.280 18.635 19.000 -0.142 0.000 0.789 31 A HN 0.393 nan 8.150 nan 0.000 0.465 32 R N -0.678 119.774 120.500 -0.080 0.000 2.535 32 R HA 0.185 4.525 4.340 0.001 0.000 0.323 32 R C -0.362 175.929 176.300 -0.015 0.000 0.979 32 R CA 0.660 56.725 56.100 -0.060 0.000 1.120 32 R CB 0.684 30.934 30.300 -0.084 0.000 1.306 32 R HN 0.508 nan 8.270 nan 0.000 0.540 33 S N -1.172 114.533 115.700 0.009 0.000 2.671 33 S HA 0.232 4.703 4.470 0.001 0.000 0.277 33 S C -1.188 173.456 174.600 0.074 0.000 1.165 33 S CA -1.046 57.192 58.200 0.064 0.000 0.822 33 S CB 1.996 65.255 63.200 0.098 0.000 1.150 33 S HN -0.053 nan 8.310 nan 0.000 0.479 34 D N 1.073 121.532 120.400 0.099 0.000 2.517 34 D HA 0.526 5.167 4.640 0.001 0.000 0.220 34 D C -0.715 175.623 176.300 0.063 0.000 1.158 34 D CA 0.286 54.304 54.000 0.030 0.000 0.992 34 D CB -0.357 40.413 40.800 -0.050 0.000 1.058 34 D HN 0.463 nan 8.370 nan 0.000 0.516 35 S N 1.882 117.632 115.700 0.083 0.000 2.599 35 S HA 0.490 4.961 4.470 0.001 0.000 0.287 35 S C -0.594 174.040 174.600 0.056 0.000 1.105 35 S CA -0.882 57.383 58.200 0.108 0.000 0.899 35 S CB 2.218 65.494 63.200 0.126 0.000 1.100 35 S HN 0.335 nan 8.310 nan 0.000 0.482 36 Q N 0.038 119.874 119.800 0.060 0.000 2.377 36 Q HA 0.712 5.053 4.340 0.001 0.000 0.271 36 Q C -0.463 175.568 176.000 0.052 0.000 1.077 36 Q CA -0.828 55.001 55.803 0.044 0.000 0.820 36 Q CB 2.332 31.091 28.738 0.034 0.000 1.347 36 Q HN 0.851 nan 8.270 nan 0.000 0.444 37 G N 1.143 109.970 108.800 0.045 0.000 2.672 37 G HA2 0.733 4.694 3.960 0.001 0.000 0.292 37 G HA3 0.733 4.694 3.960 0.001 0.000 0.292 37 G C -1.290 173.640 174.900 0.051 0.000 1.375 37 G CA -0.624 44.505 45.100 0.047 0.000 0.890 37 G HN 0.440 nan 8.290 nan 0.000 0.476 38 R N -0.371 120.161 120.500 0.054 0.000 2.771 38 R HA 0.452 4.792 4.340 0.001 0.000 0.274 38 R C -1.718 174.637 176.300 0.092 0.000 0.987 38 R CA -1.050 55.093 56.100 0.072 0.000 0.908 38 R CB 2.440 32.776 30.300 0.060 0.000 1.213 38 R HN 0.544 nan 8.270 nan 0.000 0.468 39 H N 2.710 121.766 119.070 -0.024 0.000 2.860 39 H HA 0.375 4.931 4.556 0.001 0.000 0.312 39 H C -0.846 174.394 175.328 -0.148 0.000 0.995 39 H CA -0.884 55.096 56.048 -0.113 0.000 1.311 39 H CB 0.522 30.230 29.762 -0.090 0.000 1.478 39 H HN 0.512 nan 8.280 nan 0.000 0.508 40 I N 6.091 126.688 120.570 0.046 0.000 2.363 40 I HA 0.065 4.236 4.170 0.001 0.000 0.292 40 I C 0.322 176.312 176.117 -0.212 0.000 1.075 40 I CA -0.122 61.111 61.300 -0.112 0.000 1.333 40 I CB 0.261 38.103 38.000 -0.265 0.000 1.415 40 I HN 0.457 nan 8.210 nan 0.000 0.502 41 H N 6.412 125.374 119.070 -0.180 0.000 2.640 41 H HA 0.139 4.695 4.556 0.001 0.000 0.297 41 H C 0.924 176.141 175.328 -0.185 0.000 1.073 41 H CA -0.469 55.468 56.048 -0.184 0.000 1.305 41 H CB 1.824 31.454 29.762 -0.221 0.000 1.404 41 H HN 0.431 nan 8.280 nan 0.000 0.459 42 V N 4.117 123.961 119.914 -0.117 0.000 2.626 42 V HA -0.238 3.883 4.120 0.001 0.000 0.252 42 V C 2.130 178.193 176.094 -0.052 0.000 1.067 42 V CA 1.256 63.467 62.300 -0.147 0.000 1.081 42 V CB -0.493 31.241 31.823 -0.148 0.000 0.686 42 V HN 0.601 nan 8.190 nan 0.000 0.468 43 I N 0.112 120.670 120.570 -0.020 0.000 2.335 43 I HA -0.193 3.977 4.170 0.001 0.000 0.251 43 I C 1.651 177.757 176.117 -0.017 0.000 1.129 43 I CA 1.453 62.747 61.300 -0.010 0.000 1.402 43 I CB -0.948 37.047 38.000 -0.009 0.000 1.069 43 I HN 0.180 nan 8.210 nan 0.000 0.424 44 D N 0.634 121.019 120.400 -0.025 0.000 2.363 44 D HA 0.115 4.756 4.640 0.001 0.000 0.226 44 D C 0.634 176.919 176.300 -0.025 0.000 1.020 44 D CA 0.449 54.427 54.000 -0.036 0.000 0.892 44 D CB 0.081 40.846 40.800 -0.058 0.000 0.900 44 D HN 0.168 nan 8.370 nan 0.000 0.531 45 L N 0.896 122.107 121.223 -0.020 0.000 2.421 45 L HA 0.158 4.498 4.340 0.001 0.000 0.263 45 L C 0.638 177.517 176.870 0.015 0.000 1.122 45 L CA -0.531 54.309 54.840 0.000 0.000 0.804 45 L CB 0.854 42.917 42.059 0.006 0.000 1.150 45 L HN -0.112 nan 8.230 nan 0.000 0.457 46 D N 2.807 123.222 120.400 0.025 0.000 2.382 46 D HA 0.033 4.674 4.640 0.001 0.000 0.259 46 D C -1.804 174.515 176.300 0.031 0.000 1.224 46 D CA -1.143 52.871 54.000 0.024 0.000 0.894 46 D CB 1.668 42.483 40.800 0.024 0.000 1.127 46 D HN 0.280 nan 8.370 nan 0.000 0.487 47 P HA -0.180 nan 4.420 nan 0.000 0.214 47 P C 1.281 178.599 177.300 0.031 0.000 1.163 47 P CA 1.491 64.609 63.100 0.030 0.000 0.889 47 P CB 0.223 31.938 31.700 0.025 0.000 0.790 48 K N -0.178 120.237 120.400 0.025 0.000 2.032 48 K HA -0.133 4.187 4.320 0.001 0.000 0.209 48 K C 1.998 178.613 176.600 0.026 0.000 1.048 48 K CA 1.815 58.116 56.287 0.023 0.000 0.927 48 K CB -1.004 31.507 32.500 0.018 0.000 0.712 48 K HN -0.036 nan 8.250 nan 0.000 0.441 49 A N 0.684 123.522 122.820 0.029 0.000 1.930 49 A HA -0.088 4.233 4.320 0.001 0.000 0.217 49 A C 2.074 179.682 177.584 0.041 0.000 1.175 49 A CA 1.432 53.487 52.037 0.032 0.000 0.627 49 A CB -0.674 18.346 19.000 0.034 0.000 0.815 49 A HN 0.401 nan 8.150 nan 0.000 0.443 50 L N -0.000 121.256 121.223 0.055 0.000 1.976 50 L HA -0.073 4.267 4.340 0.001 0.000 0.209 50 L C 2.173 179.075 176.870 0.053 0.000 1.071 50 L CA 1.833 56.719 54.840 0.077 0.000 0.746 50 L CB -0.601 41.516 42.059 0.097 0.000 0.890 50 L HN 0.381 nan 8.230 nan 0.000 0.432 51 L N -0.422 120.826 121.223 0.043 0.000 2.353 51 L HA -0.106 4.235 4.340 0.001 0.000 0.220 51 L C 1.961 178.843 176.870 0.020 0.000 1.133 51 L CA 0.524 55.383 54.840 0.032 0.000 0.798 51 L CB -0.581 41.496 42.059 0.030 0.000 0.922 51 L HN 0.320 nan 8.230 nan 0.000 0.445 52 R N 0.034 120.545 120.500 0.018 0.000 2.397 52 R HA 0.218 4.559 4.340 0.001 0.000 0.241 52 R C 1.080 177.383 176.300 0.004 0.000 0.914 52 R CA 0.628 56.734 56.100 0.010 0.000 1.071 52 R CB 0.151 30.457 30.300 0.011 0.000 1.116 52 R HN 0.282 nan 8.270 nan 0.000 0.524 53 G N 2.569 111.372 108.800 0.005 0.000 2.295 53 G HA2 -0.281 3.679 3.960 0.001 0.000 0.287 53 G HA3 -0.281 3.679 3.960 0.001 0.000 0.287 53 G C -0.585 174.314 174.900 -0.002 0.000 1.055 53 G CA 0.550 45.645 45.100 -0.007 0.000 0.922 53 G HN 0.346 nan 8.290 nan 0.000 0.503 54 D N 0.051 120.458 120.400 0.011 0.000 2.441 54 D HA 0.399 5.039 4.640 0.001 0.000 0.221 54 D C 1.430 177.741 176.300 0.018 0.000 1.156 54 D CA -0.832 53.175 54.000 0.013 0.000 0.896 54 D CB 0.299 41.108 40.800 0.015 0.000 1.028 54 D HN -0.048 nan 8.370 nan 0.000 0.509 55 L N 2.936 124.166 121.223 0.013 0.000 2.627 55 L HA 0.036 4.376 4.340 0.001 0.000 0.233 55 L C 2.117 178.998 176.870 0.018 0.000 1.144 55 L CA 0.542 55.393 54.840 0.018 0.000 0.892 55 L CB -1.430 40.636 42.059 0.010 0.000 1.039 55 L HN 0.464 nan 8.230 nan 0.000 0.442 56 S N -1.855 113.855 115.700 0.016 0.000 2.522 56 S HA -0.036 4.435 4.470 0.001 0.000 0.227 56 S C 1.027 175.638 174.600 0.018 0.000 0.986 56 S CA -0.144 58.065 58.200 0.015 0.000 0.929 56 S CB -0.331 62.876 63.200 0.012 0.000 0.769 56 S HN 0.502 nan 8.310 nan 0.000 0.529 57 N N 1.394 120.108 118.700 0.023 0.000 2.411 57 N HA 0.309 5.050 4.740 0.001 0.000 0.259 57 N C 1.078 176.606 175.510 0.031 0.000 1.103 57 N CA 0.560 53.626 53.050 0.026 0.000 0.954 57 N CB 1.392 39.898 38.487 0.031 0.000 1.085 57 N HN 0.291 nan 8.380 nan 0.000 0.485 58 A N 5.001 127.837 122.820 0.027 0.000 1.877 58 A HA -0.162 4.158 4.320 0.001 0.000 0.216 58 A C 2.070 179.674 177.584 0.034 0.000 1.186 58 A CA 1.400 53.454 52.037 0.028 0.000 0.620 58 A CB -0.346 18.667 19.000 0.021 0.000 0.822 58 A HN 0.801 nan 8.150 nan 0.000 0.443 59 K N -0.846 119.574 120.400 0.033 0.000 2.148 59 K HA -0.083 4.238 4.320 0.001 0.000 0.204 59 K C 1.821 178.455 176.600 0.057 0.000 1.050 59 K CA 1.191 57.500 56.287 0.036 0.000 0.942 59 K CB -0.242 32.273 32.500 0.024 0.000 0.724 59 K HN 0.330 nan 8.250 nan 0.000 0.446 60 L N 1.714 122.978 121.223 0.069 0.000 2.027 60 L HA -0.137 4.203 4.340 0.001 0.000 0.206 60 L C 2.222 179.163 176.870 0.118 0.000 1.074 60 L CA 1.819 56.726 54.840 0.111 0.000 0.745 60 L CB -0.481 41.636 42.059 0.096 0.000 0.898 60 L HN 0.086 nan 8.230 nan 0.000 0.433 61 K N -0.447 119.998 120.400 0.074 0.000 2.103 61 K HA -0.235 4.085 4.320 0.001 0.000 0.207 61 K C 1.938 178.581 176.600 0.071 0.000 1.048 61 K CA 1.996 58.319 56.287 0.061 0.000 0.930 61 K CB -0.070 32.454 32.500 0.041 0.000 0.716 61 K HN 0.503 nan 8.250 nan 0.000 0.444 62 E N -0.182 120.059 120.200 0.069 0.000 2.106 62 E HA -0.165 4.186 4.350 0.001 0.000 0.192 62 E C 1.926 178.581 176.600 0.091 0.000 0.984 62 E CA 0.985 57.425 56.400 0.066 0.000 0.806 62 E CB -0.077 29.654 29.700 0.050 0.000 0.750 62 E HN 0.386 nan 8.360 nan 0.000 0.458 63 A N 0.882 123.776 122.820 0.124 0.000 1.858 63 A HA -0.162 4.159 4.320 0.001 0.000 0.216 63 A C 2.512 180.282 177.584 0.311 0.000 1.190 63 A CA 1.290 53.439 52.037 0.187 0.000 0.617 63 A CB -0.811 18.304 19.000 0.191 0.000 0.827 63 A HN 0.124 nan 8.150 nan 0.000 0.443 64 V N 0.806 120.881 119.914 0.269 0.000 2.287 64 V HA -0.273 3.848 4.120 0.001 0.000 0.248 64 V C 2.170 178.319 176.094 0.092 0.000 1.053 64 V CA 2.445 64.821 62.300 0.127 0.000 1.027 64 V CB -0.867 30.964 31.823 0.014 0.000 0.646 64 V HN 0.518 nan 8.190 nan 0.000 0.447 65 D N 0.213 120.662 120.400 0.082 0.000 2.144 65 D HA -0.080 4.560 4.640 0.001 0.000 0.200 65 D C 2.201 178.542 176.300 0.068 0.000 0.978 65 D CA 1.494 55.531 54.000 0.062 0.000 0.833 65 D CB -0.353 40.478 40.800 0.051 0.000 0.961 65 D HN 0.446 nan 8.370 nan 0.000 0.470 66 A N 0.284 123.154 122.820 0.084 0.000 1.933 66 A HA -0.157 4.164 4.320 0.001 0.000 0.218 66 A C 2.337 179.973 177.584 0.087 0.000 1.175 66 A CA 1.945 54.029 52.037 0.079 0.000 0.628 66 A CB -0.821 18.226 19.000 0.079 0.000 0.814 66 A HN 0.206 nan 8.150 nan 0.000 0.444 67 T N -0.910 113.716 114.554 0.120 0.000 2.737 67 T HA -0.164 4.187 4.350 0.001 0.000 0.265 67 T C 1.803 176.548 174.700 0.074 0.000 1.038 67 T CA 1.566 63.736 62.100 0.118 0.000 1.144 67 T CB -0.624 68.352 68.868 0.180 0.000 0.866 67 T HN 0.537 nan 8.240 nan 0.000 0.434 68 C N 1.972 121.308 119.300 0.059 0.000 2.449 68 C HA 0.052 4.512 4.460 0.001 0.000 0.283 68 C C 2.097 177.114 174.990 0.046 0.000 1.453 68 C CA 0.306 59.351 59.018 0.045 0.000 1.779 68 C CB -1.302 26.460 27.740 0.037 0.000 1.779 68 C HN 0.508 nan 8.230 nan 0.000 0.546 69 N N 0.544 119.274 118.700 0.050 0.000 2.205 69 N HA 0.223 4.964 4.740 0.001 0.000 0.201 69 N C 0.370 175.909 175.510 0.049 0.000 1.128 69 N CA 0.175 53.252 53.050 0.044 0.000 0.867 69 N CB -0.059 38.453 38.487 0.042 0.000 0.996 69 N HN 0.425 nan 8.380 nan 0.000 0.503 70 A N 0.360 123.214 122.820 0.057 0.000 2.407 70 A HA 0.142 4.463 4.320 0.001 0.000 0.248 70 A C 0.736 178.357 177.584 0.062 0.000 1.082 70 A CA -0.011 52.065 52.037 0.065 0.000 0.785 70 A CB 0.424 19.467 19.000 0.071 0.000 1.020 70 A HN 0.104 nan 8.150 nan 0.000 0.489 71 D N 1.001 121.444 120.400 0.072 0.000 2.271 71 D HA 0.140 4.781 4.640 0.001 0.000 0.206 71 D C 0.838 177.142 176.300 0.006 0.000 0.967 71 D CA 1.488 55.520 54.000 0.053 0.000 0.867 71 D CB 0.413 41.293 40.800 0.133 0.000 0.960 71 D HN 0.670 nan 8.370 nan 0.000 0.509 72 G N 0.153 108.984 108.800 0.052 0.000 2.659 72 G HA2 0.609 4.569 3.960 0.001 0.000 0.296 72 G HA3 0.609 4.569 3.960 0.001 0.000 0.296 72 G C -1.489 173.577 174.900 0.276 0.000 1.369 72 G CA -0.546 44.676 45.100 0.203 0.000 0.937 72 G HN -0.009 nan 8.290 nan 0.000 0.485 73 L N 1.219 122.586 121.223 0.241 0.000 2.410 73 L HA 0.528 4.869 4.340 0.001 0.000 0.270 73 L C -0.539 176.197 176.870 -0.222 0.000 0.983 73 L CA -0.727 54.126 54.840 0.022 0.000 0.822 73 L CB 2.420 44.476 42.059 -0.005 0.000 1.285 73 L HN 0.335 nan 8.230 nan 0.000 0.409 74 I N 3.660 124.069 120.570 -0.269 0.000 2.315 74 I HA 0.330 4.501 4.170 0.001 0.000 0.291 74 I C -0.527 175.446 176.117 -0.241 0.000 1.006 74 I CA -0.660 60.406 61.300 -0.391 0.000 1.265 74 I CB 1.716 39.506 38.000 -0.351 0.000 1.387 74 I HN 0.212 nan 8.210 nan 0.000 0.475 75 V N 6.354 126.146 119.914 -0.204 0.000 2.350 75 V HA 0.625 4.746 4.120 0.001 0.000 0.285 75 V C 0.160 176.190 176.094 -0.106 0.000 1.014 75 V CA -0.462 61.761 62.300 -0.128 0.000 0.831 75 V CB 1.360 33.123 31.823 -0.099 0.000 1.000 75 V HN 0.815 nan 8.190 nan 0.000 0.433 76 A N 3.978 126.739 122.820 -0.099 0.000 2.331 76 A HA 0.944 5.265 4.320 0.001 0.000 0.320 76 A C -0.053 177.494 177.584 -0.061 0.000 1.138 76 A CA -0.472 51.519 52.037 -0.077 0.000 0.790 76 A CB 1.349 20.290 19.000 -0.098 0.000 1.206 76 A HN 0.725 nan 8.150 nan 0.000 0.470 77 T N 3.134 117.662 114.554 -0.043 0.000 2.909 77 T HA 0.684 5.035 4.350 0.001 0.000 0.299 77 T C -3.034 171.625 174.700 -0.068 0.000 1.073 77 T CA -1.280 60.793 62.100 -0.045 0.000 0.999 77 T CB 1.999 70.885 68.868 0.029 0.000 1.098 77 T HN 0.539 nan 8.240 nan 0.000 0.477 78 P HA 0.316 nan 4.420 nan 0.000 0.274 78 P C -0.735 176.593 177.300 0.047 0.000 1.237 78 P CA -0.573 62.495 63.100 -0.054 0.000 0.793 78 P CB 0.693 32.365 31.700 -0.046 0.000 0.977 79 I N 2.437 123.118 120.570 0.184 0.000 2.352 79 I HA 0.178 4.349 4.170 0.001 0.000 0.290 79 I C 0.019 176.398 176.117 0.437 0.000 1.036 79 I CA -0.436 61.028 61.300 0.273 0.000 1.336 79 I CB -0.766 37.457 38.000 0.372 0.000 1.407 79 I HN 0.287 nan 8.210 nan 0.000 0.497 80 Y N 6.216 126.550 120.300 0.057 0.000 2.326 80 Y HA 0.301 4.852 4.550 0.001 0.000 0.331 80 Y C 0.431 176.337 175.900 0.010 0.000 0.962 80 Y CA -1.717 56.404 58.100 0.036 0.000 1.167 80 Y CB 1.226 39.700 38.460 0.022 0.000 1.148 80 Y HN 0.428 nan 8.280 nan 0.000 0.463 81 K N 2.274 122.749 120.400 0.125 0.000 3.257 81 K HA -0.226 4.094 4.320 0.001 0.000 0.270 81 K C 0.654 177.258 176.600 0.006 0.000 0.984 81 K CA 0.830 57.153 56.287 0.060 0.000 0.739 81 K CB -1.802 30.711 32.500 0.022 0.000 1.351 81 K HN 1.197 nan 8.250 nan 0.000 0.463 82 A N -1.685 121.144 122.820 0.015 0.000 2.829 82 A HA -0.279 4.042 4.320 0.001 0.000 0.267 82 A C 0.572 178.039 177.584 -0.196 0.000 1.370 82 A CA 1.898 53.767 52.037 -0.279 0.000 0.900 82 A CB -1.284 17.473 19.000 -0.406 0.000 1.044 82 A HN 0.932 nan 8.150 nan 0.000 0.691 83 S N -2.904 112.723 115.700 -0.122 0.000 2.790 83 S HA 0.681 5.152 4.470 0.001 0.000 0.292 83 S C -0.141 174.347 174.600 -0.186 0.000 1.197 83 S CA -0.142 57.903 58.200 -0.259 0.000 0.851 83 S CB 0.533 63.426 63.200 -0.512 0.000 1.217 83 S HN 1.467 nan 8.310 nan 0.000 0.526 84 Y N 0.289 120.618 120.300 0.048 0.000 2.296 84 Y HA 0.586 5.136 4.550 0.001 0.000 0.343 84 Y C 0.907 176.805 175.900 -0.004 0.000 1.292 84 Y CA -0.548 57.561 58.100 0.015 0.000 1.490 84 Y CB -0.881 37.582 38.460 0.005 0.000 1.359 84 Y HN 0.368 nan 8.280 nan 0.000 0.599 85 T N 1.031 115.670 114.554 0.142 0.000 2.919 85 T HA 0.247 4.597 4.350 0.001 0.000 0.302 85 T C 1.337 176.138 174.700 0.168 0.000 1.031 85 T CA 0.480 62.574 62.100 -0.010 0.000 1.127 85 T CB 0.667 69.390 68.868 -0.242 0.000 0.952 85 T HN 0.959 nan 8.240 nan 0.000 0.540 86 G N 2.565 111.441 108.800 0.127 0.000 2.422 86 G HA2 -0.118 3.843 3.960 0.001 0.000 0.218 86 G HA3 -0.118 3.843 3.960 0.001 0.000 0.218 86 G C 1.487 176.448 174.900 0.101 0.000 1.140 86 G CA 0.398 45.583 45.100 0.142 0.000 0.775 86 G HN 0.606 nan 8.290 nan 0.000 0.545 87 L N 0.218 121.476 121.223 0.058 0.000 2.042 87 L HA 0.016 4.356 4.340 0.001 0.000 0.210 87 L C 2.523 179.428 176.870 0.058 0.000 1.076 87 L CA 1.682 56.548 54.840 0.044 0.000 0.749 87 L CB -0.522 41.537 42.059 0.001 0.000 0.893 87 L HN 0.211 nan 8.230 nan 0.000 0.432 88 L N -0.471 120.778 121.223 0.044 0.000 2.027 88 L HA -0.157 4.183 4.340 0.001 0.000 0.206 88 L C 2.513 179.414 176.870 0.052 0.000 1.074 88 L CA 1.911 56.780 54.840 0.049 0.000 0.745 88 L CB -0.828 41.234 42.059 0.006 0.000 0.898 88 L HN 0.242 nan 8.230 nan 0.000 0.433 89 K N 0.341 120.754 120.400 0.022 0.000 2.103 89 K HA -0.075 4.246 4.320 0.001 0.000 0.207 89 K C 2.008 178.614 176.600 0.011 0.000 1.048 89 K CA 1.646 57.909 56.287 -0.041 0.000 0.930 89 K CB -0.761 31.788 32.500 0.081 0.000 0.716 89 K HN 0.436 nan 8.250 nan 0.000 0.444 90 A N -0.355 122.503 122.820 0.063 0.000 1.978 90 A HA -0.141 4.179 4.320 0.001 0.000 0.220 90 A C 2.164 179.788 177.584 0.067 0.000 1.170 90 A CA 1.532 53.604 52.037 0.058 0.000 0.636 90 A CB -0.793 18.254 19.000 0.078 0.000 0.810 90 A HN 0.443 nan 8.150 nan 0.000 0.448 91 F N 0.354 120.284 119.950 -0.033 0.000 2.128 91 F HA -0.003 4.525 4.527 0.001 0.000 0.295 91 F C 1.880 177.649 175.800 -0.051 0.000 1.100 91 F CA 1.313 59.292 58.000 -0.036 0.000 1.260 91 F CB -0.277 38.701 39.000 -0.036 0.000 1.009 91 F HN 0.121 nan 8.300 nan 0.000 0.476 92 L N -0.135 121.010 121.223 -0.131 0.000 2.131 92 L HA -0.208 4.132 4.340 0.001 0.000 0.210 92 L C 1.869 178.596 176.870 -0.238 0.000 1.092 92 L CA 1.199 55.904 54.840 -0.224 0.000 0.759 92 L CB -0.846 41.121 42.059 -0.152 0.000 0.903 92 L HN 0.050 nan 8.230 nan 0.000 0.435 93 D N 0.502 120.798 120.400 -0.173 0.000 2.263 93 D HA -0.146 4.495 4.640 0.001 0.000 0.208 93 D C 2.026 178.225 176.300 -0.168 0.000 0.971 93 D CA 1.234 55.149 54.000 -0.142 0.000 0.867 93 D CB -0.002 40.749 40.800 -0.081 0.000 0.929 93 D HN 0.546 nan 8.370 nan 0.000 0.492 94 I N -2.284 118.145 120.570 -0.236 0.000 3.728 94 I HA 0.092 4.263 4.170 0.001 0.000 0.307 94 I C 0.482 176.451 176.117 -0.247 0.000 1.276 94 I CA -0.101 61.070 61.300 -0.214 0.000 1.285 94 I CB -0.179 37.703 38.000 -0.196 0.000 1.038 94 I HN -0.217 nan 8.210 nan 0.000 0.445 95 L N 2.559 123.590 121.223 -0.320 0.000 2.461 95 L HA 0.301 4.642 4.340 0.001 0.000 0.272 95 L C -1.819 174.952 176.870 -0.164 0.000 1.197 95 L CA -1.605 53.083 54.840 -0.253 0.000 0.836 95 L CB -0.468 41.431 42.059 -0.268 0.000 1.105 95 L HN -0.059 nan 8.230 nan 0.000 0.477 96 P HA -0.056 nan 4.420 nan 0.000 0.271 96 P C 0.299 177.516 177.300 -0.138 0.000 1.233 96 P CA -0.210 62.837 63.100 -0.088 0.000 0.795 96 P CB 0.457 32.143 31.700 -0.024 0.000 0.936 97 Q N 0.044 119.731 119.800 -0.188 0.000 2.045 97 Q HA -0.152 4.188 4.340 0.001 0.000 0.206 97 Q C 0.297 175.944 176.000 -0.588 0.000 0.991 97 Q CA 1.685 57.233 55.803 -0.425 0.000 0.851 97 Q CB -0.219 28.203 28.738 -0.527 0.000 0.911 97 Q HN 0.466 nan 8.270 nan 0.000 0.418 98 F N -0.978 118.948 119.950 -0.040 0.000 2.893 98 F HA 0.387 4.914 4.527 0.000 0.000 0.340 98 F C 1.015 176.819 175.800 0.006 0.000 1.300 98 F CA -0.376 57.589 58.000 -0.057 0.000 1.227 98 F CB 0.501 39.429 39.000 -0.120 0.000 1.044 98 F HN 0.113 nan 8.300 nan 0.000 0.512 99 A N 0.268 123.141 122.820 0.090 0.000 1.940 99 A HA -0.138 4.183 4.320 0.001 0.000 0.219 99 A C 1.910 179.536 177.584 0.069 0.000 1.176 99 A CA 1.427 53.498 52.037 0.058 0.000 0.631 99 A CB -0.439 18.548 19.000 -0.022 0.000 0.814 99 A HN 0.538 nan 8.150 nan 0.000 0.446 100 L N -0.374 120.885 121.223 0.060 0.000 2.591 100 L HA 0.200 4.541 4.340 0.001 0.000 0.228 100 L C 1.229 178.135 176.870 0.061 0.000 1.133 100 L CA -0.138 54.726 54.840 0.040 0.000 0.880 100 L CB -0.804 41.253 42.059 -0.004 0.000 1.033 100 L HN 0.367 nan 8.230 nan 0.000 0.450 101 A N 0.598 123.488 122.820 0.116 0.000 2.567 101 A HA 0.332 4.653 4.320 0.001 0.000 0.240 101 A C 1.495 179.111 177.584 0.054 0.000 1.053 101 A CA 0.900 53.009 52.037 0.120 0.000 0.755 101 A CB -0.235 18.911 19.000 0.243 0.000 0.978 101 A HN 0.632 nan 8.150 nan 0.000 0.507 102 G N 1.802 110.620 108.800 0.030 0.000 2.179 102 G HA2 -0.231 3.729 3.960 0.001 0.000 0.260 102 G HA3 -0.231 3.729 3.960 0.001 0.000 0.260 102 G C 0.221 175.125 174.900 0.007 0.000 0.977 102 G CA 0.791 45.886 45.100 -0.008 0.000 0.641 102 G HN 0.881 nan 8.290 nan 0.000 0.533 103 K N 0.453 120.867 120.400 0.023 0.000 2.118 103 K HA 0.752 5.073 4.320 0.001 0.000 0.254 103 K C 0.355 176.981 176.600 0.044 0.000 0.961 103 K CA -0.089 56.216 56.287 0.029 0.000 0.876 103 K CB 1.943 34.465 32.500 0.036 0.000 1.077 103 K HN 0.436 nan 8.250 nan 0.000 0.440 104 A N 1.140 123.989 122.820 0.048 0.000 2.293 104 A HA 0.739 5.060 4.320 0.001 0.000 0.302 104 A C -0.766 176.950 177.584 0.219 0.000 1.119 104 A CA -0.401 51.685 52.037 0.082 0.000 0.823 104 A CB 0.857 19.820 19.000 -0.061 0.000 1.097 104 A HN 0.742 nan 8.150 nan 0.000 0.491 105 A N 0.993 123.896 122.820 0.139 0.000 2.539 105 A HA 0.696 5.017 4.320 0.001 0.000 0.296 105 A C -1.299 176.138 177.584 -0.246 0.000 1.073 105 A CA -0.383 51.630 52.037 -0.039 0.000 0.700 105 A CB 1.212 20.166 19.000 -0.076 0.000 1.296 105 A HN 1.033 nan 8.150 nan 0.000 0.405 106 L N 2.524 123.416 121.223 -0.553 0.000 2.342 106 L HA 0.485 4.825 4.340 0.001 0.000 0.276 106 L C -2.693 174.014 176.870 -0.273 0.000 0.997 106 L CA -2.202 52.338 54.840 -0.501 0.000 0.838 106 L CB 2.588 44.150 42.059 -0.828 0.000 1.224 106 L HN 0.404 nan 8.230 nan 0.000 0.416 107 P HA 0.381 nan 4.420 nan 0.000 0.293 107 P C -1.090 176.214 177.300 0.006 0.000 1.313 107 P CA -0.115 62.957 63.100 -0.048 0.000 0.787 107 P CB 1.033 32.734 31.700 0.001 0.000 0.910 108 L N 2.635 123.858 121.223 0.001 0.000 2.354 108 L HA 0.934 5.274 4.340 0.001 0.000 0.269 108 L C -0.029 176.859 176.870 0.031 0.000 1.005 108 L CA -0.776 54.100 54.840 0.061 0.000 0.819 108 L CB 2.238 44.319 42.059 0.036 0.000 1.311 108 L HN 0.356 nan 8.230 nan 0.000 0.423 109 A N 0.625 123.448 122.820 0.005 0.000 2.612 109 A HA 0.823 5.144 4.320 0.001 0.000 0.293 109 A C -0.856 176.511 177.584 -0.362 0.000 1.075 109 A CA -0.413 51.571 52.037 -0.088 0.000 0.680 109 A CB 2.069 21.109 19.000 0.066 0.000 1.279 109 A HN 0.635 nan 8.150 nan 0.000 0.411 110 T N -1.364 112.941 114.554 -0.415 0.000 2.906 110 T HA 0.892 5.243 4.350 0.001 0.000 0.295 110 T C -0.042 174.339 174.700 -0.530 0.000 1.061 110 T CA -0.103 61.629 62.100 -0.614 0.000 1.000 110 T CB 1.821 70.469 68.868 -0.367 0.000 1.103 110 T HN 2.168 nan 8.240 nan 0.000 0.486 111 G N -0.583 107.875 108.800 -0.570 0.000 2.684 111 G HA2 0.589 4.549 3.960 0.001 0.000 0.290 111 G HA3 0.589 4.549 3.960 0.001 0.000 0.290 111 G C 0.549 175.451 174.900 0.003 0.000 1.425 111 G CA -0.317 44.741 45.100 -0.070 0.000 0.822 111 G HN 1.027 nan 8.290 nan 0.000 0.482 112 G N -0.685 108.151 108.800 0.060 0.000 2.464 112 G HA2 0.331 4.291 3.960 0.001 0.000 0.217 112 G HA3 0.331 4.291 3.960 0.001 0.000 0.217 112 G C 0.898 175.821 174.900 0.037 0.000 1.138 112 G CA 1.577 46.691 45.100 0.024 0.000 0.793 112 G HN 1.528 nan 8.290 nan 0.000 0.539 113 S N -1.093 114.649 115.700 0.070 0.000 2.569 113 S HA 0.597 5.068 4.470 0.001 0.000 0.280 113 S C -2.356 172.325 174.600 0.134 0.000 1.111 113 S CA -1.180 57.046 58.200 0.044 0.000 0.887 113 S CB 2.466 65.611 63.200 -0.092 0.000 1.095 113 S HN -0.123 nan 8.310 nan 0.000 0.476 114 P HA 0.095 nan 4.420 nan 0.000 0.221 114 P C 1.542 178.765 177.300 -0.129 0.000 1.150 114 P CA 1.381 64.477 63.100 -0.007 0.000 0.800 114 P CB -0.168 31.536 31.700 0.007 0.000 0.787 115 A N -0.309 122.462 122.820 -0.082 0.000 2.032 115 A HA -0.236 4.084 4.320 0.001 0.000 0.221 115 A C 1.481 179.125 177.584 0.099 0.000 1.165 115 A CA 1.726 53.749 52.037 -0.023 0.000 0.645 115 A CB -1.533 17.444 19.000 -0.039 0.000 0.807 115 A HN 0.245 nan 8.150 nan 0.000 0.453 116 H N -1.238 117.709 119.070 -0.204 0.000 2.517 116 H HA 0.272 4.828 4.556 0.001 0.000 0.282 116 H C 1.695 176.703 175.328 -0.534 0.000 1.023 116 H CA 0.004 55.914 56.048 -0.229 0.000 1.169 116 H CB -0.424 29.314 29.762 -0.040 0.000 1.454 116 H HN 0.213 nan 8.280 nan 0.000 0.556 117 V N 0.543 120.004 119.914 -0.755 0.000 2.370 117 V HA -0.269 3.852 4.120 0.001 0.000 0.252 117 V C 2.195 178.082 176.094 -0.345 0.000 1.068 117 V CA 1.571 63.325 62.300 -0.909 0.000 1.061 117 V CB -0.431 31.032 31.823 -0.600 0.000 0.656 117 V HN 0.447 nan 8.190 nan 0.000 0.455 118 L N -0.115 121.021 121.223 -0.145 0.000 2.610 118 L HA 0.033 4.373 4.340 0.001 0.000 0.232 118 L C 2.464 179.394 176.870 0.099 0.000 1.149 118 L CA 0.592 55.457 54.840 0.042 0.000 0.872 118 L CB -0.675 41.508 42.059 0.207 0.000 0.992 118 L HN 0.349 nan 8.230 nan 0.000 0.447 119 A N 0.351 123.176 122.820 0.008 0.000 2.019 119 A HA -0.134 4.186 4.320 0.001 0.000 0.219 119 A C 2.223 179.873 177.584 0.110 0.000 1.164 119 A CA 1.172 53.233 52.037 0.039 0.000 0.644 119 A CB -0.296 18.706 19.000 0.003 0.000 0.805 119 A HN 0.372 nan 8.150 nan 0.000 0.449 120 L N -0.597 120.692 121.223 0.110 0.000 1.988 120 L HA -0.172 4.169 4.340 0.001 0.000 0.207 120 L C 2.119 179.043 176.870 0.089 0.000 1.071 120 L CA 1.629 56.542 54.840 0.121 0.000 0.744 120 L CB -0.566 41.562 42.059 0.114 0.000 0.893 120 L HN 0.284 nan 8.230 nan 0.000 0.433 121 D N -1.208 119.214 120.400 0.037 0.000 2.178 121 D HA -0.165 4.475 4.640 0.001 0.000 0.202 121 D C 1.997 178.247 176.300 -0.084 0.000 0.974 121 D CA 1.416 55.388 54.000 -0.047 0.000 0.841 121 D CB -0.011 40.702 40.800 -0.146 0.000 0.953 121 D HN 0.357 nan 8.370 nan 0.000 0.478 122 Y N 0.052 120.363 120.300 0.018 0.000 2.490 122 Y HA 0.144 4.694 4.550 0.001 0.000 0.285 122 Y C 2.349 178.273 175.900 0.040 0.000 1.117 122 Y CA 0.704 58.812 58.100 0.014 0.000 1.262 122 Y CB 0.534 38.981 38.460 -0.021 0.000 1.043 122 Y HN -0.026 nan 8.280 nan 0.000 0.553 123 G N -1.088 107.836 108.800 0.206 0.000 2.789 123 G HA2 -0.034 3.926 3.960 0.001 0.000 0.207 123 G HA3 -0.034 3.926 3.960 0.001 0.000 0.207 123 G C 1.360 176.464 174.900 0.340 0.000 1.153 123 G CA -0.062 45.175 45.100 0.229 0.000 0.847 123 G HN 0.192 nan 8.290 nan 0.000 0.615 124 L N 0.269 121.676 121.223 0.305 0.000 2.072 124 L HA 0.115 4.456 4.340 0.001 0.000 0.205 124 L C 2.948 179.870 176.870 0.087 0.000 1.079 124 L CA 0.963 55.910 54.840 0.178 0.000 0.752 124 L CB -0.167 41.970 42.059 0.130 0.000 0.906 124 L HN 0.207 nan 8.230 nan 0.000 0.436 125 R N 0.011 120.573 120.500 0.103 0.000 2.096 125 R HA -0.146 4.195 4.340 0.001 0.000 0.235 125 R C -0.515 175.882 176.300 0.162 0.000 1.127 125 R CA 1.363 57.532 56.100 0.115 0.000 0.968 125 R CB -0.902 29.459 30.300 0.102 0.000 0.861 125 R HN 0.279 nan 8.270 nan 0.000 0.440 126 P HA -0.127 nan 4.420 nan 0.000 0.216 126 P C 1.307 178.672 177.300 0.108 0.000 1.150 126 P CA 1.018 64.196 63.100 0.130 0.000 0.837 126 P CB 0.067 31.831 31.700 0.107 0.000 0.786 127 V N -0.421 119.531 119.914 0.065 0.000 2.307 127 V HA -0.221 3.899 4.120 0.001 0.000 0.245 127 V C 2.440 178.513 176.094 -0.035 0.000 1.045 127 V CA 1.660 63.956 62.300 -0.006 0.000 1.024 127 V CB -1.283 30.482 31.823 -0.097 0.000 0.651 127 V HN 0.050 nan 8.190 nan 0.000 0.449 128 L N -0.938 120.254 121.223 -0.051 0.000 2.046 128 L HA -0.198 4.142 4.340 0.001 0.000 0.208 128 L C 2.608 179.385 176.870 -0.154 0.000 1.077 128 L CA 1.613 56.388 54.840 -0.108 0.000 0.747 128 L CB -1.021 40.957 42.059 -0.135 0.000 0.896 128 L HN 0.410 nan 8.230 nan 0.000 0.432 129 H N -0.049 119.031 119.070 0.017 0.000 2.489 129 H HA -0.091 4.466 4.556 0.001 0.000 0.293 129 H C 2.513 177.867 175.328 0.043 0.000 1.066 129 H CA 1.577 57.645 56.048 0.033 0.000 1.305 129 H CB 0.134 29.913 29.762 0.028 0.000 1.386 129 H HN 0.434 nan 8.280 nan 0.000 0.551 130 S N -0.175 115.583 115.700 0.096 0.000 2.522 130 S HA -0.035 4.436 4.470 0.001 0.000 0.227 130 S C 1.673 176.290 174.600 0.029 0.000 0.986 130 S CA 0.322 58.560 58.200 0.063 0.000 0.929 130 S CB -0.187 63.018 63.200 0.008 0.000 0.769 130 S HN 0.257 nan 8.310 nan 0.000 0.529 131 M N 1.174 120.780 119.600 0.011 0.000 2.551 131 M HA 0.332 4.812 4.480 0.001 0.000 0.252 131 M C 1.211 177.610 176.300 0.164 0.000 1.219 131 M CA 0.305 55.614 55.300 0.014 0.000 0.978 131 M CB 0.268 32.837 32.600 -0.051 0.000 1.533 131 M HN 0.500 nan 8.290 nan 0.000 0.474 132 G N 1.233 110.156 108.800 0.204 0.000 2.147 132 G HA2 -0.215 3.745 3.960 0.001 0.000 0.244 132 G HA3 -0.215 3.745 3.960 0.001 0.000 0.244 132 G C 0.061 174.989 174.900 0.047 0.000 1.005 132 G CA 0.070 45.251 45.100 0.134 0.000 0.713 132 G HN 0.444 nan 8.290 nan 0.000 0.515 133 V N -1.526 118.357 119.914 -0.052 0.000 2.928 133 V HA 0.206 4.327 4.120 0.001 0.000 0.307 133 V C 1.805 177.886 176.094 -0.021 0.000 1.105 133 V CA 1.059 63.305 62.300 -0.090 0.000 1.223 133 V CB 0.684 32.364 31.823 -0.239 0.000 0.930 133 V HN 0.465 nan 8.190 nan 0.000 0.499 134 R N 0.991 121.508 120.500 0.029 0.000 2.066 134 R HA 0.027 4.368 4.340 0.001 0.000 0.224 134 R C 0.385 176.765 176.300 0.133 0.000 1.122 134 R CA 0.770 56.913 56.100 0.071 0.000 0.974 134 R CB 0.209 30.548 30.300 0.065 0.000 0.871 134 R HN 0.928 nan 8.270 nan 0.000 0.435 135 H N -0.143 118.931 119.070 0.007 0.000 3.277 135 H HA 0.254 4.810 4.556 0.001 0.000 0.329 135 H C -1.815 173.521 175.328 0.013 0.000 1.034 135 H CA -0.852 55.211 56.048 0.024 0.000 1.530 135 H CB 1.098 30.862 29.762 0.003 0.000 1.837 135 H HN -0.109 nan 8.280 nan 0.000 0.493 136 V N 6.856 126.915 119.914 0.241 0.000 2.368 136 V HA 0.224 4.345 4.120 0.001 0.000 0.266 136 V C 1.300 177.446 176.094 0.086 0.000 1.045 136 V CA -0.436 61.919 62.300 0.092 0.000 0.899 136 V CB 0.605 32.481 31.823 0.089 0.000 1.006 136 V HN 0.570 nan 8.190 nan 0.000 0.470 137 V N 3.463 123.301 119.914 -0.127 0.000 3.751 137 V HA 0.384 4.504 4.120 0.001 0.000 0.274 137 V C 0.617 176.728 176.094 0.028 0.000 0.960 137 V CA -0.634 61.578 62.300 -0.147 0.000 0.960 137 V CB 0.540 32.090 31.823 -0.455 0.000 1.244 137 V HN 0.897 nan 8.190 nan 0.000 0.417 138 Q N 0.767 120.629 119.800 0.103 0.000 2.392 138 Q HA 0.210 4.550 4.340 0.001 0.000 0.262 138 Q C -0.004 176.056 176.000 0.101 0.000 1.003 138 Q CA -0.040 55.835 55.803 0.120 0.000 0.888 138 Q CB 0.413 29.248 28.738 0.161 0.000 1.260 138 Q HN 0.748 nan 8.270 nan 0.000 0.435 139 S N 1.696 117.455 115.700 0.099 0.000 2.579 139 S HA 0.420 4.890 4.470 0.001 0.000 0.275 139 S C -0.689 174.029 174.600 0.196 0.000 1.345 139 S CA -0.411 57.856 58.200 0.112 0.000 1.031 139 S CB 0.149 63.398 63.200 0.082 0.000 0.892 139 S HN 0.538 nan 8.310 nan 0.000 0.529 140 F N 2.415 122.404 119.950 0.066 0.000 2.547 140 F HA 0.637 5.164 4.527 0.001 0.000 0.316 140 F C -1.470 174.424 175.800 0.157 0.000 1.121 140 F CA -1.294 56.762 58.000 0.094 0.000 0.911 140 F CB 1.038 40.066 39.000 0.046 0.000 1.179 140 F HN 0.517 nan 8.300 nan 0.000 0.443 141 F N 7.846 127.182 119.950 -1.024 0.000 2.493 141 F HA 0.697 5.224 4.527 0.001 0.000 0.329 141 F C -2.086 173.218 175.800 -0.826 0.000 1.126 141 F CA -0.969 56.630 58.000 -0.667 0.000 0.937 141 F CB 1.366 40.173 39.000 -0.322 0.000 1.146 141 F HN 0.484 nan 8.300 nan 0.000 0.442 142 L N 7.161 127.923 121.223 -0.769 0.000 2.313 142 L HA 0.643 4.984 4.340 0.001 0.000 0.283 142 L C -1.105 175.488 176.870 -0.462 0.000 1.013 142 L CA -0.619 54.011 54.840 -0.351 0.000 0.816 142 L CB 1.643 43.710 42.059 0.013 0.000 1.236 142 L HN 0.474 nan 8.230 nan 0.000 0.419 143 V N 4.989 124.822 119.914 -0.135 0.000 2.775 143 V HA 0.038 4.158 4.120 0.001 0.000 0.299 143 V C 1.187 177.254 176.094 -0.044 0.000 1.062 143 V CA 0.096 62.370 62.300 -0.045 0.000 1.063 143 V CB 1.325 33.214 31.823 0.111 0.000 0.994 143 V HN 0.985 nan 8.190 nan 0.000 0.483 144 Q N 2.708 122.484 119.800 -0.040 0.000 2.291 144 Q HA -0.131 4.209 4.340 0.001 0.000 0.206 144 Q C 1.341 177.369 176.000 0.046 0.000 0.976 144 Q CA 1.546 57.349 55.803 -0.000 0.000 0.875 144 Q CB -0.318 28.414 28.738 -0.009 0.000 0.927 144 Q HN 0.766 nan 8.270 nan 0.000 0.450 145 S N 0.409 116.133 115.700 0.041 0.000 2.930 145 S HA 0.080 4.550 4.470 0.001 0.000 0.257 145 S C 0.629 175.261 174.600 0.054 0.000 1.208 145 S CA 0.019 58.245 58.200 0.044 0.000 1.233 145 S CB -0.117 63.104 63.200 0.034 0.000 0.900 145 S HN 0.677 nan 8.310 nan 0.000 0.472 146 Q N -0.888 118.958 119.800 0.076 0.000 1.656 146 Q HA 0.264 4.605 4.340 0.001 0.000 0.159 146 Q C -0.454 175.617 176.000 0.119 0.000 0.744 146 Q CA -0.567 55.285 55.803 0.082 0.000 0.767 146 Q CB -0.500 28.291 28.738 0.088 0.000 1.205 146 Q HN 0.445 nan 8.270 nan 0.000 0.368 147 F N 1.928 121.872 119.950 -0.011 0.000 2.397 147 F HA 0.770 5.298 4.527 0.001 0.000 0.331 147 F C -0.077 175.709 175.800 -0.024 0.000 1.090 147 F CA 0.338 58.325 58.000 -0.022 0.000 1.065 147 F CB 2.004 40.989 39.000 -0.025 0.000 1.184 147 F HN 0.144 nan 8.300 nan 0.000 0.499 148 S N 2.376 117.588 115.700 -0.814 0.000 2.684 148 S HA 0.479 4.950 4.470 0.001 0.000 0.268 148 S C -0.864 173.344 174.600 -0.653 0.000 0.982 148 S CA -0.068 57.713 58.200 -0.698 0.000 0.949 148 S CB 0.443 63.505 63.200 -0.230 0.000 1.213 148 S HN 0.706 nan 8.310 nan 0.000 0.468 149 V N -0.442 119.244 119.914 -0.381 0.000 4.496 149 V HA 0.298 4.419 4.120 0.001 0.000 0.146 149 V C 0.320 176.342 176.094 -0.121 0.000 1.365 149 V CA 0.757 62.930 62.300 -0.211 0.000 1.001 149 V CB 0.526 32.249 31.823 -0.165 0.000 1.083 149 V HN 0.901 nan 8.190 nan 0.000 0.624 150 V N -1.093 118.754 119.914 -0.111 0.000 5.311 150 V HA 0.135 4.256 4.120 0.001 0.000 0.119 150 V C -1.355 174.747 176.094 0.012 0.000 1.232 150 V CA 0.544 62.829 62.300 -0.025 0.000 0.820 150 V CB 0.403 32.230 31.823 0.007 0.000 0.965 150 V HN 0.522 nan 8.190 nan 0.000 0.675 151 D N 1.170 121.582 120.400 0.021 0.000 2.477 151 D HA 0.613 5.253 4.640 0.001 0.000 0.239 151 D C 0.351 176.690 176.300 0.065 0.000 1.102 151 D CA 1.130 55.209 54.000 0.131 0.000 0.901 151 D CB 1.045 41.933 40.800 0.147 0.000 1.026 151 D HN 0.827 nan 8.370 nan 0.000 0.515 152 G N 1.061 109.783 108.800 -0.129 0.000 2.250 152 G HA2 -0.038 3.923 3.960 0.001 0.000 0.252 152 G HA3 -0.038 3.923 3.960 0.001 0.000 0.252 152 G C -1.290 173.131 174.900 -0.798 0.000 1.325 152 G CA -1.036 43.935 45.100 -0.215 0.000 1.091 152 G HN 0.356 nan 8.290 nan 0.000 0.476 153 K N 0.637 120.540 120.400 -0.828 0.000 2.130 153 K HA 0.597 4.917 4.320 0.001 0.000 0.268 153 K C 0.174 176.571 176.600 -0.338 0.000 0.983 153 K CA -0.510 55.381 56.287 -0.660 0.000 0.893 153 K CB 0.906 32.893 32.500 -0.855 0.000 1.066 153 K HN 1.424 nan 8.250 nan 0.000 0.450 154 L N 1.857 122.921 121.223 -0.265 0.000 3.040 154 L HA -0.271 4.069 4.340 0.001 0.000 0.594 154 L C -0.354 176.422 176.870 -0.156 0.000 1.002 154 L CA 1.673 56.416 54.840 -0.160 0.000 1.305 154 L CB -1.689 40.319 42.059 -0.085 0.000 1.539 154 L HN 1.059 nan 8.230 nan 0.000 0.746 155 A N 2.882 125.602 122.820 -0.167 0.000 2.416 155 A HA 0.240 4.560 4.320 0.001 0.000 0.222 155 A C -0.649 176.823 177.584 -0.188 0.000 2.828 155 A CA 0.189 52.137 52.037 -0.149 0.000 1.797 155 A CB -0.948 17.960 19.000 -0.153 0.000 0.195 155 A HN 0.841 nan 8.150 nan 0.000 0.729 156 V N 1.579 121.393 119.914 -0.167 0.000 2.525 156 V HA 0.333 4.453 4.120 0.001 0.000 0.299 156 V C 0.459 176.522 176.094 -0.052 0.000 1.034 156 V CA -0.650 61.583 62.300 -0.112 0.000 0.863 156 V CB 1.735 33.452 31.823 -0.176 0.000 0.999 156 V HN 0.579 nan 8.190 nan 0.000 0.423 157 E N 2.953 123.151 120.200 -0.003 0.000 2.537 157 E HA -0.103 4.248 4.350 0.001 0.000 0.269 157 E C 0.291 176.899 176.600 0.013 0.000 1.038 157 E CA 0.294 56.701 56.400 0.012 0.000 0.977 157 E CB 0.668 30.390 29.700 0.037 0.000 0.973 157 E HN 0.628 nan 8.360 nan 0.000 0.456 158 D N 2.130 122.538 120.400 0.013 0.000 2.219 158 D HA -0.139 4.501 4.640 0.001 0.000 0.205 158 D C 0.753 177.070 176.300 0.029 0.000 0.970 158 D CA 1.035 55.043 54.000 0.014 0.000 0.851 158 D CB 0.072 40.880 40.800 0.013 0.000 0.943 158 D HN 0.449 nan 8.370 nan 0.000 0.488 159 D N 0.704 121.130 120.400 0.043 0.000 2.162 159 D HA -0.060 4.581 4.640 0.001 0.000 0.205 159 D C 2.355 178.709 176.300 0.091 0.000 0.964 159 D CA 0.388 54.423 54.000 0.059 0.000 0.847 159 D CB 0.079 40.915 40.800 0.060 0.000 0.988 159 D HN 0.071 nan 8.370 nan 0.000 0.480 160 V N 2.046 122.026 119.914 0.110 0.000 2.343 160 V HA -0.208 3.913 4.120 0.001 0.000 0.247 160 V C 2.668 178.831 176.094 0.115 0.000 1.051 160 V CA 1.827 64.242 62.300 0.192 0.000 1.036 160 V CB -0.682 31.259 31.823 0.197 0.000 0.654 160 V HN 0.174 nan 8.190 nan 0.000 0.451 161 A N -0.724 122.112 122.820 0.026 0.000 1.898 161 A HA -0.184 4.136 4.320 0.001 0.000 0.216 161 A C 2.496 180.057 177.584 -0.038 0.000 1.181 161 A CA 2.097 54.105 52.037 -0.049 0.000 0.620 161 A CB -0.648 18.326 19.000 -0.043 0.000 0.819 161 A HN 0.483 nan 8.150 nan 0.000 0.442 162 S N -0.355 115.350 115.700 0.008 0.000 2.356 162 S HA -0.214 4.256 4.470 0.001 0.000 0.223 162 S C 2.162 176.767 174.600 0.009 0.000 1.032 162 S CA 1.623 59.833 58.200 0.018 0.000 1.005 162 S CB -0.341 62.880 63.200 0.035 0.000 0.867 162 S HN 0.692 nan 8.310 nan 0.000 0.449 163 Q N 0.115 119.942 119.800 0.044 0.000 2.050 163 Q HA -0.132 4.208 4.340 0.001 0.000 0.202 163 Q C 2.303 178.262 176.000 -0.069 0.000 0.980 163 Q CA 1.284 57.137 55.803 0.083 0.000 0.840 163 Q CB -0.370 28.521 28.738 0.255 0.000 0.898 163 Q HN 0.383 nan 8.270 nan 0.000 0.424 164 L N 1.463 122.448 121.223 -0.397 0.000 2.017 164 L HA -0.187 4.153 4.340 0.001 0.000 0.208 164 L C 1.619 178.249 176.870 -0.400 0.000 1.073 164 L CA 1.823 56.128 54.840 -0.891 0.000 0.745 164 L CB -0.664 40.746 42.059 -1.080 0.000 0.894 164 L HN 0.139 nan 8.230 nan 0.000 0.432 165 N N 0.229 118.791 118.700 -0.230 0.000 2.223 165 N HA -0.160 4.580 4.740 0.001 0.000 0.185 165 N C 1.549 176.989 175.510 -0.117 0.000 1.016 165 N CA 1.287 54.220 53.050 -0.194 0.000 0.863 165 N CB -0.578 37.902 38.487 -0.011 0.000 0.983 165 N HN 0.484 nan 8.380 nan 0.000 0.429 166 N N 1.179 119.851 118.700 -0.047 0.000 2.142 166 N HA -0.029 4.712 4.740 0.001 0.000 0.186 166 N C 1.699 177.237 175.510 0.045 0.000 1.023 166 N CA 0.995 54.055 53.050 0.015 0.000 0.852 166 N CB -0.382 38.126 38.487 0.034 0.000 0.998 166 N HN 0.204 nan 8.380 nan 0.000 0.424 167 A N 1.326 124.157 122.820 0.019 0.000 1.902 167 A HA -0.073 4.247 4.320 0.001 0.000 0.217 167 A C 2.299 179.910 177.584 0.045 0.000 1.181 167 A CA 0.999 53.073 52.037 0.063 0.000 0.623 167 A CB -0.660 18.369 19.000 0.049 0.000 0.818 167 A HN 0.219 nan 8.150 nan 0.000 0.443 168 I N -0.277 120.256 120.570 -0.062 0.000 2.252 168 I HA -0.193 3.978 4.170 0.001 0.000 0.245 168 I C 1.760 177.918 176.117 0.068 0.000 1.102 168 I CA 1.248 62.521 61.300 -0.045 0.000 1.385 168 I CB -0.469 37.328 38.000 -0.338 0.000 1.064 168 I HN 0.230 nan 8.210 nan 0.000 0.414 169 D N -0.047 120.383 120.400 0.049 0.000 2.144 169 D HA -0.234 4.407 4.640 0.001 0.000 0.199 169 D C 2.051 178.433 176.300 0.137 0.000 0.984 169 D CA 1.426 55.495 54.000 0.115 0.000 0.834 169 D CB -0.357 40.509 40.800 0.110 0.000 0.955 169 D HN 0.360 nan 8.370 nan 0.000 0.465 170 H N 0.153 119.241 119.070 0.030 0.000 2.357 170 H HA -0.122 4.434 4.556 0.001 0.000 0.301 170 H C 1.864 177.191 175.328 -0.001 0.000 1.082 170 H CA 0.936 56.995 56.048 0.018 0.000 1.342 170 H CB -0.704 29.076 29.762 0.031 0.000 1.389 170 H HN 0.062 nan 8.280 nan 0.000 0.511 171 F N 1.771 121.643 119.950 -0.129 0.000 2.065 171 F HA -0.196 4.332 4.527 0.001 0.000 0.298 171 F C 2.857 178.544 175.800 -0.188 0.000 1.112 171 F CA 2.265 60.126 58.000 -0.232 0.000 1.212 171 F CB -0.599 38.297 39.000 -0.173 0.000 0.975 171 F HN 0.148 nan 8.300 nan 0.000 0.476 172 R N 0.409 120.719 120.500 -0.316 0.000 2.091 172 R HA -0.160 4.180 4.340 0.001 0.000 0.238 172 R C 2.327 178.433 176.300 -0.324 0.000 1.136 172 R CA 1.943 57.795 56.100 -0.413 0.000 0.959 172 R CB -0.593 29.619 30.300 -0.146 0.000 0.856 172 R HN 0.471 nan 8.270 nan 0.000 0.437 173 L N 0.803 121.946 121.223 -0.134 0.000 2.131 173 L HA -0.114 4.227 4.340 0.001 0.000 0.210 173 L C 2.396 179.217 176.870 -0.081 0.000 1.092 173 L CA 1.485 56.294 54.840 -0.051 0.000 0.759 173 L CB -0.363 41.740 42.059 0.073 0.000 0.903 173 L HN 0.363 nan 8.230 nan 0.000 0.435 174 S N -0.621 114.976 115.700 -0.171 0.000 2.603 174 S HA 0.101 4.572 4.470 0.001 0.000 0.220 174 S C 0.711 175.156 174.600 -0.258 0.000 0.967 174 S CA -0.333 57.765 58.200 -0.171 0.000 0.920 174 S CB -0.509 62.468 63.200 -0.371 0.000 0.773 174 S HN 0.211 nan 8.310 nan 0.000 0.529 175 L N 2.162 123.117 121.223 -0.446 0.000 2.426 175 L HA 0.392 4.733 4.340 0.001 0.000 0.271 175 L C 0.477 177.172 176.870 -0.293 0.000 1.169 175 L CA -0.307 54.198 54.840 -0.559 0.000 0.836 175 L CB 1.139 42.524 42.059 -1.124 0.000 1.112 175 L HN 0.189 nan 8.230 nan 0.000 0.465 176 S N 0.763 116.401 115.700 -0.104 0.000 2.502 176 S HA 0.257 4.727 4.470 0.001 0.000 0.304 176 S C 0.536 175.288 174.600 0.253 0.000 1.097 176 S CA -0.434 57.818 58.200 0.087 0.000 1.045 176 S CB 1.883 65.109 63.200 0.042 0.000 1.019 176 S HN 0.690 nan 8.310 nan 0.000 0.481 177 S N 2.769 118.627 115.700 0.263 0.000 2.325 177 S HA -0.006 4.464 4.470 0.001 0.000 0.214 177 S C 0.639 175.268 174.600 0.048 0.000 1.031 177 S CA 0.701 58.986 58.200 0.142 0.000 0.972 177 S CB -0.704 62.553 63.200 0.095 0.000 0.908 177 S HN 0.900 nan 8.310 nan 0.000 0.453 178 E N 2.773 122.997 120.200 0.040 0.000 2.452 178 E HA 0.020 4.371 4.350 0.001 0.000 0.261 178 E C -1.998 174.608 176.600 0.009 0.000 0.987 178 E CA -1.031 55.379 56.400 0.017 0.000 0.926 178 E CB 0.405 30.116 29.700 0.018 0.000 0.934 178 E HN 0.347 nan 8.360 nan 0.000 0.452 179 P HA -0.120 nan 4.420 nan 0.000 0.237 179 P C 1.248 178.543 177.300 -0.008 0.000 1.178 179 P CA 0.781 63.875 63.100 -0.011 0.000 0.766 179 P CB 0.136 31.831 31.700 -0.007 0.000 0.876 180 S N -0.959 114.744 115.700 0.004 0.000 2.399 180 S HA -0.118 4.352 4.470 0.001 0.000 0.231 180 S C 1.995 176.601 174.600 0.010 0.000 1.022 180 S CA 1.578 59.786 58.200 0.014 0.000 0.983 180 S CB -1.926 61.282 63.200 0.014 0.000 0.803 180 S HN 0.064 nan 8.310 nan 0.000 0.480 181 T N 2.058 116.611 114.554 -0.002 0.000 2.929 181 T HA 0.035 4.385 4.350 0.001 0.000 0.271 181 T C 1.808 176.478 174.700 -0.051 0.000 1.085 181 T CA 0.823 62.918 62.100 -0.008 0.000 1.125 181 T CB -0.261 68.609 68.868 0.005 0.000 0.874 181 T HN 0.285 nan 8.240 nan 0.000 0.494 182 R N 0.791 121.218 120.500 -0.122 0.000 2.193 182 R HA -0.009 4.332 4.340 0.001 0.000 0.229 182 R C 1.287 177.284 176.300 -0.505 0.000 1.110 182 R CA 0.983 56.910 56.100 -0.288 0.000 0.988 182 R CB -0.488 29.590 30.300 -0.369 0.000 0.871 182 R HN 0.559 nan 8.270 nan 0.000 0.458 183 H N -0.669 118.404 119.070 0.005 0.000 2.755 183 H HA 0.257 4.813 4.556 0.001 0.000 0.273 183 H C 0.261 175.603 175.328 0.023 0.000 1.055 183 H CA -0.292 55.754 56.048 -0.003 0.000 1.191 183 H CB 0.515 30.235 29.762 -0.070 0.000 1.536 183 H HN -0.037 nan 8.280 nan 0.000 0.529 184 L N 0.653 121.916 121.223 0.067 0.000 2.462 184 L HA 0.190 4.531 4.340 0.001 0.000 0.272 184 L C 1.349 178.259 176.870 0.068 0.000 1.166 184 L CA 0.918 55.796 54.840 0.063 0.000 0.880 184 L CB 0.774 42.855 42.059 0.037 0.000 1.142 184 L HN 0.457 nan 8.230 nan 0.000 0.473 185 G N 1.257 110.099 108.800 0.070 0.000 2.352 185 G HA2 -0.212 3.748 3.960 0.001 0.000 0.204 185 G HA3 -0.212 3.748 3.960 0.001 0.000 0.204 185 G C 0.255 175.172 174.900 0.029 0.000 1.004 185 G CA -0.547 44.590 45.100 0.063 0.000 0.648 185 G HN 0.639 nan 8.290 nan 0.000 0.491 186 H N 3.610 122.632 119.070 -0.080 0.000 2.803 186 H HA 0.303 4.860 4.556 0.001 0.000 0.330 186 H C -0.637 174.534 175.328 -0.261 0.000 1.057 186 H CA -0.531 55.359 56.048 -0.264 0.000 1.458 186 H CB 1.817 31.453 29.762 -0.210 0.000 1.470 186 H HN 0.160 nan 8.280 nan 0.000 0.560 187 P HA -0.118 nan 4.420 nan 0.000 0.218 187 P C 0.366 177.664 177.300 -0.004 0.000 1.148 187 P CA 1.001 64.029 63.100 -0.121 0.000 0.822 187 P CB 0.694 32.282 31.700 -0.187 0.000 0.784 188 R N -0.647 119.923 120.500 0.116 0.000 2.855 188 R HA 0.295 4.636 4.340 0.001 0.000 0.261 188 R C -2.829 173.366 176.300 -0.176 0.000 1.826 188 R CA -2.149 53.952 56.100 0.002 0.000 1.435 188 R CB 0.683 30.983 30.300 -0.000 0.000 1.383 188 R HN -0.027 nan 8.270 nan 0.000 0.583 189 P HA -0.057 nan 4.420 nan 0.000 0.235 189 P C -0.166 176.809 177.300 -0.542 0.000 1.080 189 P CA 0.943 63.799 63.100 -0.407 0.000 1.096 189 P CB 0.137 31.745 31.700 -0.153 0.000 1.085 190 S N 0.000 115.178 115.700 -0.870 0.000 2.498 190 S HA 0.000 4.471 4.470 0.001 0.000 0.327 190 S CA 0.000 57.816 58.200 -0.640 0.000 1.107 190 S CB 0.000 62.862 63.200 -0.563 0.000 0.593 190 S HN 0.000 nan 8.310 nan 0.000 0.517