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 1yde_1_G DATA FIRST_RESID 6 DATA SEQUENCE RYAGKVVVVT GGGRGIGAGI VRAFVNSGAR VVICDKDESG GRALEQELPG DATA SEQUENCE AVFILCDVTQ EDDVKTLVSE TIRRFGRLDC VVNNAGHHPP PQRPEETSAQ DATA SEQUENCE GFRQLLELNL LGTYTLTKLA LPYLRKSQGN VINISSLVGA IGQAQAVPYV DATA SEQUENCE ATKGAVTAMT KALALDESPY GVRVNCISPG NIWTPLWEEL AALMPDPRAS DATA SEQUENCE IREGMLAQPL GRMGQPAEVG AAAVFLASEA NFCTGIELLV TGGAELG 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.436 176.300 0.227 0.000 0.893 6 R CA 0.000 56.168 56.100 0.113 0.000 0.921 6 R CB 0.000 30.349 30.300 0.081 0.000 0.687 7 Y N 0.612 120.943 120.300 0.051 0.000 2.666 7 Y HA 0.473 5.023 4.550 0.000 0.000 0.264 7 Y C -0.144 175.792 175.900 0.061 0.000 1.054 7 Y CA -0.841 57.309 58.100 0.082 0.000 1.121 7 Y CB 0.733 39.300 38.460 0.178 0.000 1.190 7 Y HN 0.808 nan 8.280 nan 0.000 0.587 8 A N -0.094 122.762 122.820 0.060 0.000 2.462 8 A HA 0.456 4.776 4.320 0.000 0.000 0.243 8 A C 1.556 179.093 177.584 -0.078 0.000 1.076 8 A CA 0.883 52.918 52.037 -0.003 0.000 0.773 8 A CB -0.502 18.506 19.000 0.013 0.000 1.010 8 A HN 1.333 nan 8.150 nan 0.000 0.493 9 G N 1.145 109.893 108.800 -0.085 0.000 2.184 9 G HA2 -0.210 3.750 3.960 0.000 0.000 0.264 9 G HA3 -0.210 3.750 3.960 0.000 0.000 0.264 9 G C 0.252 175.050 174.900 -0.169 0.000 0.975 9 G CA 0.729 45.767 45.100 -0.105 0.000 0.642 9 G HN 0.768 nan 8.290 nan 0.000 0.536 10 K N -0.001 120.246 120.400 -0.255 0.000 2.118 10 K HA 0.706 5.026 4.320 0.000 0.000 0.254 10 K C -0.257 176.188 176.600 -0.258 0.000 0.961 10 K CA -0.744 55.312 56.287 -0.385 0.000 0.876 10 K CB 2.645 34.564 32.500 -0.968 0.000 1.077 10 K HN 0.105 nan 8.250 nan 0.000 0.440 11 V N 2.082 121.869 119.914 -0.212 0.000 2.448 11 V HA 0.321 4.441 4.120 0.000 0.000 0.295 11 V C -0.469 175.552 176.094 -0.123 0.000 1.025 11 V CA -0.888 61.310 62.300 -0.170 0.000 0.859 11 V CB 1.784 33.539 31.823 -0.112 0.000 0.988 11 V HN 0.424 nan 8.190 nan 0.000 0.431 12 V N 5.413 125.235 119.914 -0.152 0.000 2.540 12 V HA 0.530 4.650 4.120 0.000 0.000 0.302 12 V C -0.315 175.676 176.094 -0.170 0.000 1.035 12 V CA -0.727 61.443 62.300 -0.216 0.000 0.873 12 V CB 2.122 33.648 31.823 -0.494 0.000 0.992 12 V HN 0.558 nan 8.190 nan 0.000 0.428 13 V N 5.063 124.894 119.914 -0.139 0.000 2.398 13 V HA 0.488 4.608 4.120 0.000 0.000 0.286 13 V C -0.279 175.760 176.094 -0.091 0.000 1.026 13 V CA -0.490 61.760 62.300 -0.084 0.000 0.868 13 V CB 1.918 33.710 31.823 -0.051 0.000 0.982 13 V HN 0.646 nan 8.190 nan 0.000 0.443 14 V N 4.203 124.088 119.914 -0.048 0.000 2.350 14 V HA 0.413 4.533 4.120 0.000 0.000 0.285 14 V C 0.457 176.567 176.094 0.028 0.000 1.014 14 V CA -0.563 61.731 62.300 -0.009 0.000 0.831 14 V CB 1.698 33.536 31.823 0.025 0.000 1.000 14 V HN 0.996 nan 8.190 nan 0.000 0.433 15 T N 0.901 115.473 114.554 0.030 0.000 2.904 15 T HA 0.531 4.881 4.350 0.000 0.000 0.290 15 T C 1.150 175.891 174.700 0.068 0.000 1.018 15 T CA 0.406 62.532 62.100 0.044 0.000 1.075 15 T CB 1.369 70.257 68.868 0.034 0.000 0.986 15 T HN 1.933 nan 8.240 nan 0.000 0.523 16 G N 1.012 109.861 108.800 0.082 0.000 2.283 16 G HA2 -0.159 3.801 3.960 0.000 0.000 0.280 16 G HA3 -0.159 3.801 3.960 0.000 0.000 0.280 16 G C 0.800 175.758 174.900 0.096 0.000 1.029 16 G CA 0.182 45.337 45.100 0.092 0.000 0.840 16 G HN 1.483 nan 8.290 nan 0.000 0.505 17 G N -0.599 108.267 108.800 0.110 0.000 3.141 17 G HA2 0.394 4.354 3.960 0.000 0.000 0.218 17 G HA3 0.394 4.354 3.960 0.000 0.000 0.218 17 G C 1.413 176.377 174.900 0.107 0.000 1.170 17 G CA 0.962 46.128 45.100 0.110 0.000 0.769 17 G HN 1.080 nan 8.290 nan 0.000 0.546 18 G N 0.473 109.334 108.800 0.102 0.000 2.448 18 G HA2 0.227 4.187 3.960 0.000 0.000 0.218 18 G HA3 0.227 4.187 3.960 0.000 0.000 0.218 18 G C 0.870 175.786 174.900 0.027 0.000 1.135 18 G CA 0.535 45.667 45.100 0.053 0.000 0.784 18 G HN 0.699 nan 8.290 nan 0.000 0.543 19 R N -3.351 117.175 120.500 0.043 0.000 2.756 19 R HA 0.535 4.875 4.340 0.000 0.000 0.273 19 R C 0.701 177.026 176.300 0.042 0.000 1.030 19 R CA -0.089 56.032 56.100 0.034 0.000 0.887 19 R CB -0.110 30.199 30.300 0.015 0.000 1.274 19 R HN 0.771 nan 8.270 nan 0.000 0.461 20 G N 0.948 109.766 108.800 0.031 0.000 2.611 20 G HA2 -0.364 3.596 3.960 0.000 0.000 0.301 20 G HA3 -0.364 3.596 3.960 0.000 0.000 0.301 20 G C 0.842 175.774 174.900 0.053 0.000 1.233 20 G CA 0.557 45.670 45.100 0.021 0.000 0.993 20 G HN 0.630 nan 8.290 nan 0.000 0.553 21 I N 1.814 122.415 120.570 0.051 0.000 2.208 21 I HA -0.099 4.071 4.170 0.000 0.000 0.245 21 I C 3.120 179.285 176.117 0.080 0.000 1.097 21 I CA 1.944 63.284 61.300 0.067 0.000 1.363 21 I CB -0.791 37.247 38.000 0.063 0.000 1.051 21 I HN 0.645 nan 8.210 nan 0.000 0.413 22 G N 0.510 109.358 108.800 0.081 0.000 2.440 22 G HA2 -0.262 3.698 3.960 0.000 0.000 0.218 22 G HA3 -0.262 3.698 3.960 0.000 0.000 0.218 22 G C 1.842 176.801 174.900 0.098 0.000 1.154 22 G CA 0.853 46.008 45.100 0.092 0.000 0.767 22 G HN 0.505 nan 8.290 nan 0.000 0.552 23 A N 0.718 123.590 122.820 0.086 0.000 1.969 23 A HA 0.210 4.530 4.320 0.000 0.000 0.218 23 A C 2.663 180.301 177.584 0.090 0.000 1.169 23 A CA 1.920 54.008 52.037 0.084 0.000 0.635 23 A CB -0.855 18.186 19.000 0.069 0.000 0.810 23 A HN 0.508 nan 8.150 nan 0.000 0.445 24 G N 0.152 109.006 108.800 0.089 0.000 2.408 24 G HA2 -0.163 3.797 3.960 0.000 0.000 0.217 24 G HA3 -0.163 3.797 3.960 0.000 0.000 0.217 24 G C 1.501 176.454 174.900 0.088 0.000 1.150 24 G CA 1.105 46.254 45.100 0.082 0.000 0.776 24 G HN 0.485 nan 8.290 nan 0.000 0.542 25 I N 0.272 120.912 120.570 0.117 0.000 2.202 25 I HA -0.146 4.025 4.170 0.000 0.000 0.242 25 I C 2.779 179.056 176.117 0.268 0.000 1.091 25 I CA 0.446 61.855 61.300 0.182 0.000 1.368 25 I CB -0.394 37.730 38.000 0.207 0.000 1.058 25 I HN 0.010 nan 8.210 nan 0.000 0.410 26 V N 1.049 121.086 119.914 0.204 0.000 2.252 26 V HA -0.324 3.796 4.120 0.000 0.000 0.249 26 V C 2.620 178.821 176.094 0.178 0.000 1.056 26 V CA 2.047 64.463 62.300 0.195 0.000 1.022 26 V CB -0.772 31.130 31.823 0.131 0.000 0.641 26 V HN 0.376 nan 8.190 nan 0.000 0.445 27 R N -0.061 120.512 120.500 0.121 0.000 2.091 27 R HA -0.140 4.201 4.340 0.000 0.000 0.238 27 R C 2.446 178.787 176.300 0.068 0.000 1.136 27 R CA 1.499 57.650 56.100 0.086 0.000 0.959 27 R CB -0.702 29.636 30.300 0.062 0.000 0.856 27 R HN 0.550 nan 8.270 nan 0.000 0.437 28 A N 0.617 123.462 122.820 0.042 0.000 1.908 28 A HA -0.187 4.133 4.320 0.000 0.000 0.218 28 A C 1.922 179.443 177.584 -0.105 0.000 1.181 28 A CA 1.408 53.407 52.037 -0.062 0.000 0.627 28 A CB -0.630 18.285 19.000 -0.142 0.000 0.818 28 A HN 0.231 nan 8.150 nan 0.000 0.445 29 F N -0.464 119.505 119.950 0.031 0.000 2.206 29 F HA -0.084 4.443 4.527 0.000 0.000 0.298 29 F C 2.440 178.271 175.800 0.051 0.000 1.090 29 F CA 1.304 59.332 58.000 0.047 0.000 1.323 29 F CB -0.418 38.616 39.000 0.056 0.000 1.028 29 F HN 0.018 nan 8.300 nan 0.000 0.492 30 V N 0.361 120.403 119.914 0.213 0.000 2.343 30 V HA -0.301 3.819 4.120 0.000 0.000 0.247 30 V C 2.029 178.173 176.094 0.084 0.000 1.051 30 V CA 1.890 64.264 62.300 0.124 0.000 1.036 30 V CB -0.645 31.232 31.823 0.090 0.000 0.654 30 V HN 0.372 nan 8.190 nan 0.000 0.451 31 N N 0.312 119.048 118.700 0.060 0.000 2.381 31 N HA -0.096 4.644 4.740 0.000 0.000 0.182 31 N C 1.876 177.405 175.510 0.032 0.000 1.025 31 N CA 1.463 54.532 53.050 0.032 0.000 0.888 31 N CB -0.160 38.333 38.487 0.010 0.000 0.965 31 N HN 0.444 nan 8.380 nan 0.000 0.438 32 S N -0.485 115.243 115.700 0.046 0.000 2.515 32 S HA 0.124 4.594 4.470 0.000 0.000 0.231 32 S C 1.546 176.211 174.600 0.109 0.000 0.987 32 S CA 0.704 58.947 58.200 0.071 0.000 0.936 32 S CB 0.157 63.409 63.200 0.087 0.000 0.766 32 S HN 0.582 nan 8.310 nan 0.000 0.528 33 G N 0.903 109.760 108.800 0.095 0.000 2.159 33 G HA2 -0.127 3.833 3.960 0.000 0.000 0.227 33 G HA3 -0.127 3.833 3.960 0.000 0.000 0.227 33 G C 0.122 175.060 174.900 0.064 0.000 0.986 33 G CA -0.157 44.983 45.100 0.066 0.000 0.651 33 G HN 0.848 nan 8.290 nan 0.000 0.523 34 A N -0.253 122.646 122.820 0.131 0.000 2.322 34 A HA 0.794 5.114 4.320 0.000 0.000 0.269 34 A C 0.660 178.237 177.584 -0.011 0.000 1.094 34 A CA 0.323 52.414 52.037 0.091 0.000 0.807 34 A CB 0.495 19.672 19.000 0.295 0.000 1.047 34 A HN 1.088 nan 8.150 nan 0.000 0.487 35 R N 1.156 121.574 120.500 -0.138 0.000 2.298 35 R HA 0.454 4.794 4.340 0.000 0.000 0.310 35 R C -1.337 174.820 176.300 -0.238 0.000 1.068 35 R CA 0.178 56.108 56.100 -0.284 0.000 0.957 35 R CB 0.006 29.964 30.300 -0.571 0.000 1.003 35 R HN 0.379 nan 8.270 nan 0.000 0.454 36 V N 5.481 125.297 119.914 -0.163 0.000 2.448 36 V HA 0.388 4.508 4.120 0.000 0.000 0.295 36 V C -0.521 175.546 176.094 -0.044 0.000 1.025 36 V CA -1.002 61.247 62.300 -0.085 0.000 0.859 36 V CB 1.944 33.772 31.823 0.007 0.000 0.988 36 V HN 0.536 nan 8.190 nan 0.000 0.431 37 V N 6.310 126.212 119.914 -0.020 0.000 2.318 37 V HA 0.399 4.519 4.120 0.000 0.000 0.271 37 V C 0.115 176.233 176.094 0.041 0.000 1.030 37 V CA -0.273 62.056 62.300 0.048 0.000 0.844 37 V CB 1.153 33.016 31.823 0.066 0.000 1.015 37 V HN 0.680 nan 8.190 nan 0.000 0.460 38 I N 5.005 125.632 120.570 0.096 0.000 2.452 38 I HA 0.196 4.366 4.170 0.000 0.000 0.287 38 I C 0.338 176.502 176.117 0.078 0.000 1.079 38 I CA 0.273 61.663 61.300 0.150 0.000 1.387 38 I CB 0.621 38.804 38.000 0.306 0.000 1.404 38 I HN 0.629 nan 8.210 nan 0.000 0.522 39 C N 7.129 126.460 119.300 0.051 0.000 2.281 39 C HA 0.646 5.107 4.460 0.000 0.000 0.323 39 C C -0.762 174.269 174.990 0.070 0.000 1.270 39 C CA 0.010 59.016 59.018 -0.021 0.000 1.559 39 C CB -0.049 27.675 27.740 -0.026 0.000 2.239 39 C HN 0.847 nan 8.230 nan 0.000 0.488 40 D N 2.531 122.989 120.400 0.096 0.000 2.648 40 D HA 0.216 4.856 4.640 0.000 0.000 0.244 40 D C 0.068 176.490 176.300 0.203 0.000 1.244 40 D CA -0.384 53.730 54.000 0.191 0.000 0.772 40 D CB 1.667 42.656 40.800 0.315 0.000 1.379 40 D HN 0.702 nan 8.370 nan 0.000 0.428 41 K N 0.114 120.601 120.400 0.146 0.000 2.366 41 K HA 0.038 4.358 4.320 0.000 0.000 0.198 41 K C 0.384 177.077 176.600 0.155 0.000 1.044 41 K CA 0.291 56.657 56.287 0.131 0.000 0.973 41 K CB 0.233 32.775 32.500 0.070 0.000 0.767 41 K HN 0.048 nan 8.250 nan 0.000 0.475 42 D N 2.443 122.935 120.400 0.154 0.000 2.470 42 D HA -0.023 4.617 4.640 0.000 0.000 0.226 42 D C 0.692 176.995 176.300 0.005 0.000 1.196 42 D CA -0.181 53.864 54.000 0.075 0.000 0.979 42 D CB 0.784 41.611 40.800 0.046 0.000 1.059 42 D HN 0.382 nan 8.370 nan 0.000 0.515 43 E N 1.914 122.118 120.200 0.007 0.000 2.107 43 E HA -0.184 4.166 4.350 0.000 0.000 0.191 43 E C 1.512 177.891 176.600 -0.368 0.000 0.982 43 E CA 0.756 57.027 56.400 -0.215 0.000 0.809 43 E CB 0.105 29.859 29.700 0.089 0.000 0.756 43 E HN 0.345 nan 8.360 nan 0.000 0.459 44 S N -0.436 115.161 115.700 -0.172 0.000 2.356 44 S HA -0.106 4.364 4.470 0.000 0.000 0.223 44 S C 2.006 176.505 174.600 -0.169 0.000 1.032 44 S CA 1.644 59.761 58.200 -0.139 0.000 1.005 44 S CB -0.697 62.462 63.200 -0.069 0.000 0.867 44 S HN 0.467 nan 8.310 nan 0.000 0.449 45 G N 0.129 108.835 108.800 -0.157 0.000 2.404 45 G HA2 0.050 4.011 3.960 0.000 0.000 0.215 45 G HA3 0.050 4.011 3.960 0.000 0.000 0.215 45 G C 1.509 176.281 174.900 -0.213 0.000 1.174 45 G CA 0.774 45.795 45.100 -0.130 0.000 0.780 45 G HN 0.633 nan 8.290 nan 0.000 0.537 46 G N 0.418 108.969 108.800 -0.416 0.000 2.418 46 G HA2 -0.150 3.810 3.960 0.000 0.000 0.217 46 G HA3 -0.150 3.810 3.960 0.000 0.000 0.217 46 G C 1.924 176.459 174.900 -0.608 0.000 1.158 46 G CA 0.576 45.319 45.100 -0.596 0.000 0.771 46 G HN 0.383 nan 8.290 nan 0.000 0.545 47 R N 0.485 120.548 120.500 -0.729 0.000 2.115 47 R HA 0.045 4.385 4.340 0.000 0.000 0.230 47 R C 2.963 179.177 176.300 -0.144 0.000 1.111 47 R CA 1.011 56.919 56.100 -0.319 0.000 0.976 47 R CB -0.349 29.816 30.300 -0.225 0.000 0.870 47 R HN 0.366 nan 8.270 nan 0.000 0.445 48 A N 1.240 123.975 122.820 -0.142 0.000 1.873 48 A HA -0.142 4.178 4.320 0.000 0.000 0.215 48 A C 2.087 179.649 177.584 -0.036 0.000 1.186 48 A CA 0.940 52.936 52.037 -0.068 0.000 0.616 48 A CB -0.400 18.564 19.000 -0.058 0.000 0.823 48 A HN 0.143 nan 8.150 nan 0.000 0.442 49 L N 0.111 121.309 121.223 -0.042 0.000 2.046 49 L HA -0.158 4.182 4.340 0.000 0.000 0.208 49 L C 2.410 179.295 176.870 0.025 0.000 1.077 49 L CA 2.469 57.311 54.840 0.003 0.000 0.747 49 L CB -0.634 41.435 42.059 0.016 0.000 0.896 49 L HN 0.653 nan 8.230 nan 0.000 0.432 50 E N -0.731 119.486 120.200 0.029 0.000 2.058 50 E HA -0.325 4.025 4.350 0.000 0.000 0.194 50 E C 2.053 178.681 176.600 0.047 0.000 0.997 50 E CA 1.667 58.106 56.400 0.065 0.000 0.801 50 E CB -0.162 29.600 29.700 0.104 0.000 0.746 50 E HN 0.768 nan 8.360 nan 0.000 0.450 51 Q N 0.381 120.196 119.800 0.024 0.000 2.119 51 Q HA -0.233 4.107 4.340 0.000 0.000 0.201 51 Q C 2.099 178.112 176.000 0.022 0.000 0.972 51 Q CA 1.767 57.583 55.803 0.022 0.000 0.847 51 Q CB -0.302 28.442 28.738 0.010 0.000 0.903 51 Q HN 0.434 nan 8.270 nan 0.000 0.433 52 E N 1.147 121.359 120.200 0.020 0.000 2.076 52 E HA -0.025 4.325 4.350 0.000 0.000 0.190 52 E C 0.168 176.785 176.600 0.028 0.000 0.979 52 E CA 0.283 56.696 56.400 0.022 0.000 0.807 52 E CB 0.135 29.848 29.700 0.021 0.000 0.761 52 E HN 0.371 nan 8.360 nan 0.000 0.454 53 L N 1.998 123.241 121.223 0.035 0.000 2.276 53 L HA 0.302 4.642 4.340 0.000 0.000 0.286 53 L C -1.948 174.945 176.870 0.039 0.000 1.024 53 L CA -2.021 52.842 54.840 0.038 0.000 0.826 53 L CB 1.511 43.598 42.059 0.046 0.000 1.211 53 L HN -0.016 nan 8.230 nan 0.000 0.422 54 P HA -0.134 nan 4.420 nan 0.000 0.218 54 P C 1.467 178.784 177.300 0.028 0.000 1.148 54 P CA 0.896 64.016 63.100 0.033 0.000 0.822 54 P CB 0.317 32.032 31.700 0.027 0.000 0.784 55 G N -1.269 107.543 108.800 0.020 0.000 2.776 55 G HA2 0.180 4.140 3.960 0.000 0.000 0.209 55 G HA3 0.180 4.140 3.960 0.000 0.000 0.209 55 G C 0.466 175.360 174.900 -0.009 0.000 1.145 55 G CA 0.405 45.504 45.100 -0.002 0.000 0.791 55 G HN 0.453 nan 8.290 nan 0.000 0.530 56 A N -0.490 122.347 122.820 0.029 0.000 2.340 56 A HA 0.777 5.098 4.320 0.000 0.000 0.331 56 A C -1.115 176.522 177.584 0.089 0.000 1.140 56 A CA -0.454 51.614 52.037 0.051 0.000 0.801 56 A CB 2.261 21.305 19.000 0.074 0.000 1.234 56 A HN 0.217 nan 8.150 nan 0.000 0.469 57 V N 1.524 121.510 119.914 0.121 0.000 2.789 57 V HA 0.490 4.610 4.120 0.000 0.000 0.311 57 V C -1.298 174.923 176.094 0.211 0.000 1.073 57 V CA -0.423 61.984 62.300 0.178 0.000 0.921 57 V CB 1.904 33.870 31.823 0.238 0.000 1.009 57 V HN 0.839 nan 8.190 nan 0.000 0.426 58 F N 5.494 125.480 119.950 0.060 0.000 2.415 58 F HA 0.713 5.240 4.527 0.000 0.000 0.348 58 F C -0.422 175.400 175.800 0.038 0.000 1.119 58 F CA -0.774 57.252 58.000 0.044 0.000 1.069 58 F CB 0.891 39.912 39.000 0.035 0.000 1.124 58 F HN 0.303 nan 8.300 nan 0.000 0.472 59 I N 7.600 127.721 120.570 -0.748 0.000 2.418 59 I HA 0.211 4.382 4.170 0.000 0.000 0.287 59 I C -0.983 174.545 176.117 -0.981 0.000 1.008 59 I CA -1.222 59.679 61.300 -0.665 0.000 1.104 59 I CB 1.739 39.565 38.000 -0.290 0.000 1.264 59 I HN 0.451 nan 8.210 nan 0.000 0.438 60 L N 7.583 128.331 121.223 -0.792 0.000 2.477 60 L HA 0.238 4.579 4.340 0.000 0.000 0.272 60 L C -0.513 176.227 176.870 -0.216 0.000 1.157 60 L CA 0.649 55.238 54.840 -0.418 0.000 0.889 60 L CB 0.463 42.462 42.059 -0.100 0.000 1.158 60 L HN 0.789 nan 8.230 nan 0.000 0.473 61 C N 5.365 124.586 119.300 -0.132 0.000 2.989 61 C HA 0.358 4.818 4.460 0.000 0.000 0.397 61 C C -1.177 173.801 174.990 -0.020 0.000 1.022 61 C CA -0.969 58.003 59.018 -0.076 0.000 1.232 61 C CB 1.006 28.685 27.740 -0.102 0.000 1.638 61 C HN 0.873 nan 8.230 nan 0.000 0.534 62 D N 3.230 123.627 120.400 -0.006 0.000 2.317 62 D HA 0.276 4.916 4.640 0.000 0.000 0.234 62 D C 1.266 177.572 176.300 0.009 0.000 1.112 62 D CA -0.122 53.885 54.000 0.011 0.000 0.840 62 D CB 1.949 42.758 40.800 0.014 0.000 1.078 62 D HN 0.677 nan 8.370 nan 0.000 0.486 63 V N 2.014 121.939 119.914 0.018 0.000 3.078 63 V HA -0.104 4.016 4.120 0.000 0.000 0.265 63 V C 1.827 177.939 176.094 0.030 0.000 1.122 63 V CA 1.796 64.108 62.300 0.020 0.000 1.141 63 V CB -1.355 30.485 31.823 0.028 0.000 0.735 63 V HN 0.661 nan 8.190 nan 0.000 0.498 64 T N -3.090 111.483 114.554 0.032 0.000 3.088 64 T HA 0.058 4.408 4.350 0.000 0.000 0.259 64 T C 0.840 175.557 174.700 0.030 0.000 1.122 64 T CA 0.272 62.394 62.100 0.037 0.000 1.095 64 T CB -0.239 68.650 68.868 0.034 0.000 0.930 64 T HN 0.497 nan 8.240 nan 0.000 0.508 65 Q N 1.401 121.213 119.800 0.020 0.000 2.400 65 Q HA 0.379 4.719 4.340 0.000 0.000 0.255 65 Q C 0.745 176.750 176.000 0.009 0.000 1.008 65 Q CA -0.231 55.580 55.803 0.013 0.000 0.841 65 Q CB 1.730 30.472 28.738 0.006 0.000 1.220 65 Q HN 0.548 nan 8.270 nan 0.000 0.474 66 E N 2.056 122.263 120.200 0.013 0.000 2.085 66 E HA -0.230 4.120 4.350 0.000 0.000 0.194 66 E C 0.056 176.654 176.600 -0.003 0.000 0.994 66 E CA 1.424 57.829 56.400 0.008 0.000 0.801 66 E CB 0.522 30.230 29.700 0.015 0.000 0.743 66 E HN 0.514 nan 8.360 nan 0.000 0.453 67 D N 0.132 120.529 120.400 -0.003 0.000 2.224 67 D HA -0.101 4.539 4.640 0.000 0.000 0.205 67 D C 1.289 177.578 176.300 -0.018 0.000 0.965 67 D CA 0.656 54.650 54.000 -0.010 0.000 0.852 67 D CB -0.110 40.685 40.800 -0.008 0.000 0.947 67 D HN 0.151 nan 8.370 nan 0.000 0.494 68 D N -0.482 119.908 120.400 -0.017 0.000 2.117 68 D HA -0.096 4.544 4.640 0.000 0.000 0.197 68 D C 2.112 178.391 176.300 -0.035 0.000 0.987 68 D CA 0.556 54.539 54.000 -0.028 0.000 0.829 68 D CB -0.114 40.672 40.800 -0.024 0.000 0.961 68 D HN 0.078 nan 8.370 nan 0.000 0.460 69 V N 0.782 120.680 119.914 -0.026 0.000 2.453 69 V HA -0.170 3.950 4.120 0.000 0.000 0.247 69 V C 2.230 178.305 176.094 -0.031 0.000 1.048 69 V CA 1.282 63.564 62.300 -0.030 0.000 1.049 69 V CB -0.303 31.506 31.823 -0.023 0.000 0.672 69 V HN 0.157 nan 8.190 nan 0.000 0.457 70 K N 0.004 120.390 120.400 -0.024 0.000 2.032 70 K HA -0.168 4.152 4.320 0.000 0.000 0.209 70 K C 2.287 178.868 176.600 -0.032 0.000 1.048 70 K CA 1.985 58.261 56.287 -0.019 0.000 0.927 70 K CB -0.542 31.950 32.500 -0.013 0.000 0.712 70 K HN 0.406 nan 8.250 nan 0.000 0.441 71 T N 2.112 116.643 114.554 -0.039 0.000 2.684 71 T HA -0.151 4.199 4.350 0.000 0.000 0.267 71 T C 1.787 176.444 174.700 -0.072 0.000 1.036 71 T CA 1.281 63.349 62.100 -0.053 0.000 1.148 71 T CB -0.266 68.572 68.868 -0.052 0.000 0.863 71 T HN 0.139 nan 8.240 nan 0.000 0.436 72 L N 1.324 122.504 121.223 -0.072 0.000 1.990 72 L HA -0.101 4.239 4.340 0.000 0.000 0.213 72 L C 2.422 179.238 176.870 -0.090 0.000 1.072 72 L CA 1.726 56.515 54.840 -0.085 0.000 0.755 72 L CB -0.782 41.231 42.059 -0.076 0.000 0.889 72 L HN 0.081 nan 8.230 nan 0.000 0.432 73 V N 0.052 119.918 119.914 -0.080 0.000 2.343 73 V HA -0.270 3.850 4.120 0.000 0.000 0.247 73 V C 2.798 178.788 176.094 -0.174 0.000 1.051 73 V CA 1.833 64.066 62.300 -0.111 0.000 1.036 73 V CB -1.074 30.716 31.823 -0.054 0.000 0.654 73 V HN 0.784 nan 8.190 nan 0.000 0.451 74 S N -0.515 115.113 115.700 -0.121 0.000 2.382 74 S HA -0.208 4.263 4.470 0.000 0.000 0.228 74 S C 1.848 176.358 174.600 -0.150 0.000 1.027 74 S CA 1.295 59.419 58.200 -0.126 0.000 0.991 74 S CB -0.409 62.752 63.200 -0.066 0.000 0.823 74 S HN 0.607 nan 8.310 nan 0.000 0.469 75 E N 1.298 121.414 120.200 -0.140 0.000 2.072 75 E HA -0.073 4.277 4.350 0.000 0.000 0.191 75 E C 2.250 178.721 176.600 -0.215 0.000 0.985 75 E CA 1.587 57.888 56.400 -0.165 0.000 0.801 75 E CB -0.791 28.823 29.700 -0.143 0.000 0.750 75 E HN 0.647 nan 8.360 nan 0.000 0.452 76 T N 1.850 116.302 114.554 -0.169 0.000 2.746 76 T HA -0.104 4.246 4.350 0.000 0.000 0.267 76 T C 1.943 176.550 174.700 -0.155 0.000 1.039 76 T CA 0.751 62.785 62.100 -0.111 0.000 1.142 76 T CB -0.001 68.843 68.868 -0.040 0.000 0.866 76 T HN 0.037 nan 8.240 nan 0.000 0.444 77 I N 2.145 122.571 120.570 -0.239 0.000 2.233 77 I HA -0.093 4.077 4.170 0.000 0.000 0.243 77 I C 2.646 178.650 176.117 -0.188 0.000 1.093 77 I CA 1.342 62.486 61.300 -0.261 0.000 1.380 77 I CB -1.167 36.553 38.000 -0.467 0.000 1.067 77 I HN 0.371 nan 8.210 nan 0.000 0.413 78 R N 1.111 121.496 120.500 -0.191 0.000 2.105 78 R HA -0.135 4.205 4.340 0.000 0.000 0.239 78 R C 2.232 178.403 176.300 -0.215 0.000 1.135 78 R CA 1.383 57.386 56.100 -0.162 0.000 0.967 78 R CB -0.502 29.715 30.300 -0.139 0.000 0.861 78 R HN 0.254 nan 8.270 nan 0.000 0.442 79 R N -0.737 119.550 120.500 -0.356 0.000 2.062 79 R HA 0.064 4.404 4.340 0.000 0.000 0.226 79 R C 1.122 177.073 176.300 -0.582 0.000 1.125 79 R CA 1.296 57.032 56.100 -0.607 0.000 0.966 79 R CB 0.014 29.674 30.300 -1.067 0.000 0.861 79 R HN 0.265 nan 8.270 nan 0.000 0.433 80 F N -1.612 118.296 119.950 -0.071 0.000 2.706 80 F HA 0.376 4.903 4.527 0.000 0.000 0.308 80 F C 1.436 177.196 175.800 -0.067 0.000 1.095 80 F CA 0.185 58.147 58.000 -0.064 0.000 1.244 80 F CB 0.639 39.598 39.000 -0.067 0.000 1.063 80 F HN 0.196 nan 8.300 nan 0.000 0.582 81 G N 1.483 110.303 108.800 0.033 0.000 2.184 81 G HA2 -0.313 3.647 3.960 0.000 0.000 0.264 81 G HA3 -0.313 3.647 3.960 0.000 0.000 0.264 81 G C 0.395 175.300 174.900 0.009 0.000 0.975 81 G CA 0.463 45.567 45.100 0.005 0.000 0.642 81 G HN 0.597 nan 8.290 nan 0.000 0.536 82 R N -2.212 118.295 120.500 0.012 0.000 2.712 82 R HA 0.791 5.131 4.340 0.000 0.000 0.272 82 R C -2.126 174.164 176.300 -0.016 0.000 1.032 82 R CA -1.230 54.872 56.100 0.004 0.000 0.874 82 R CB 0.993 31.299 30.300 0.009 0.000 1.256 82 R HN 0.704 nan 8.270 nan 0.000 0.468 83 L N 1.510 122.730 121.223 -0.004 0.000 2.482 83 L HA 0.437 4.777 4.340 0.000 0.000 0.269 83 L C -0.877 176.002 176.870 0.015 0.000 0.967 83 L CA -0.078 54.758 54.840 -0.007 0.000 0.851 83 L CB 2.142 44.198 42.059 -0.006 0.000 1.242 83 L HN 0.876 nan 8.230 nan 0.000 0.404 84 D N 2.334 122.727 120.400 -0.012 0.000 2.380 84 D HA 0.148 4.788 4.640 0.000 0.000 0.212 84 D C -0.153 176.206 176.300 0.098 0.000 1.021 84 D CA 0.504 54.513 54.000 0.015 0.000 0.884 84 D CB 1.043 41.777 40.800 -0.111 0.000 1.001 84 D HN 0.410 nan 8.370 nan 0.000 0.506 85 C N 1.047 120.384 119.300 0.061 0.000 3.006 85 C HA 0.488 4.948 4.460 0.000 0.000 0.359 85 C C -1.455 173.501 174.990 -0.057 0.000 1.103 85 C CA -0.476 58.563 59.018 0.035 0.000 1.286 85 C CB 0.934 28.716 27.740 0.071 0.000 1.694 85 C HN -0.095 nan 8.230 nan 0.000 0.511 86 V N 6.083 125.971 119.914 -0.042 0.000 2.409 86 V HA 0.497 4.617 4.120 0.000 0.000 0.291 86 V C -0.262 175.806 176.094 -0.043 0.000 1.020 86 V CA -0.386 61.885 62.300 -0.049 0.000 0.848 86 V CB 1.704 33.514 31.823 -0.021 0.000 0.990 86 V HN 0.724 nan 8.190 nan 0.000 0.430 87 V N 5.204 125.084 119.914 -0.057 0.000 2.311 87 V HA 0.379 4.500 4.120 0.000 0.000 0.275 87 V C 0.125 176.226 176.094 0.012 0.000 1.022 87 V CA -0.762 61.532 62.300 -0.009 0.000 0.830 87 V CB 1.220 33.047 31.823 0.007 0.000 1.012 87 V HN 0.804 nan 8.190 nan 0.000 0.452 88 N N 4.207 122.921 118.700 0.024 0.000 2.521 88 N HA 0.128 4.868 4.740 0.000 0.000 0.236 88 N C 0.632 176.171 175.510 0.047 0.000 1.067 88 N CA 0.039 53.108 53.050 0.031 0.000 0.939 88 N CB 0.988 39.492 38.487 0.028 0.000 1.201 88 N HN 0.727 nan 8.380 nan 0.000 0.511 89 N N 1.127 119.861 118.700 0.056 0.000 2.227 89 N HA 0.074 4.814 4.740 0.000 0.000 0.196 89 N C 0.093 175.651 175.510 0.080 0.000 1.142 89 N CA -0.294 52.798 53.050 0.071 0.000 0.887 89 N CB 0.433 38.967 38.487 0.079 0.000 1.022 89 N HN 0.436 nan 8.380 nan 0.000 0.500 90 A N -0.053 122.811 122.820 0.074 0.000 2.561 90 A HA 0.516 4.836 4.320 0.000 0.000 0.234 90 A C 0.662 178.305 177.584 0.098 0.000 1.055 90 A CA 0.775 52.862 52.037 0.084 0.000 0.756 90 A CB -0.495 18.548 19.000 0.071 0.000 0.986 90 A HN 0.476 nan 8.150 nan 0.000 0.505 91 G N 0.114 108.991 108.800 0.128 0.000 2.368 91 G HA2 0.456 4.416 3.960 0.000 0.000 0.301 91 G HA3 0.456 4.416 3.960 0.000 0.000 0.301 91 G C -1.486 173.564 174.900 0.249 0.000 1.640 91 G CA -0.628 44.574 45.100 0.170 0.000 0.941 91 G HN 1.386 nan 8.290 nan 0.000 0.695 92 H N 0.710 119.877 119.070 0.161 0.000 2.505 92 H HA 0.647 5.204 4.556 0.000 0.000 0.338 92 H C -0.772 174.674 175.328 0.197 0.000 1.057 92 H CA -0.694 55.443 56.048 0.147 0.000 1.202 92 H CB 1.329 31.153 29.762 0.103 0.000 1.466 92 H HN 0.542 nan 8.280 nan 0.000 0.499 93 H N 6.821 125.656 119.070 -0.391 0.000 2.705 93 H HA 0.290 4.846 4.556 0.000 0.000 0.291 93 H C -2.359 172.454 175.328 -0.857 0.000 1.085 93 H CA -2.397 53.186 56.048 -0.775 0.000 1.357 93 H CB 0.481 29.735 29.762 -0.847 0.000 1.419 93 H HN 0.604 nan 8.280 nan 0.000 0.462 94 P HA 0.090 nan 4.420 nan 0.000 0.271 94 P C -2.391 174.850 177.300 -0.098 0.000 1.244 94 P CA -0.969 62.001 63.100 -0.216 0.000 0.793 94 P CB 0.027 31.712 31.700 -0.024 0.000 0.984 95 P HA 0.186 nan 4.420 nan 0.000 0.273 95 P C -2.516 174.747 177.300 -0.062 0.000 1.250 95 P CA -1.333 61.710 63.100 -0.096 0.000 0.793 95 P CB -1.201 30.468 31.700 -0.053 0.000 1.011 96 P HA 0.115 nan 4.420 nan 0.000 0.267 96 P C -0.829 176.461 177.300 -0.017 0.000 1.205 96 P CA 0.485 63.563 63.100 -0.037 0.000 0.765 96 P CB 0.061 31.734 31.700 -0.045 0.000 0.828 97 Q N 1.923 121.720 119.800 -0.004 0.000 2.289 97 Q HA 0.533 4.873 4.340 0.000 0.000 0.270 97 Q C -0.547 175.453 176.000 -0.001 0.000 1.038 97 Q CA -1.237 54.564 55.803 -0.003 0.000 0.812 97 Q CB 1.819 30.554 28.738 -0.004 0.000 1.300 97 Q HN 0.176 nan 8.270 nan 0.000 0.427 98 R N 1.895 122.396 120.500 0.002 0.000 2.734 98 R HA 0.079 4.419 4.340 0.000 0.000 0.266 98 R C -1.726 174.578 176.300 0.008 0.000 1.044 98 R CA -1.739 54.365 56.100 0.006 0.000 1.128 98 R CB -0.318 29.986 30.300 0.007 0.000 1.010 98 R HN 0.528 nan 8.270 nan 0.000 0.461 99 P HA -0.186 nan 4.420 nan 0.000 0.216 99 P C 0.531 177.847 177.300 0.027 0.000 1.157 99 P CA 1.451 64.563 63.100 0.020 0.000 0.880 99 P CB 0.233 31.948 31.700 0.026 0.000 0.791 100 E N -0.040 120.174 120.200 0.023 0.000 2.219 100 E HA -0.196 4.154 4.350 0.000 0.000 0.198 100 E C 1.454 178.068 176.600 0.024 0.000 0.998 100 E CA 1.200 57.614 56.400 0.024 0.000 0.818 100 E CB -0.949 28.762 29.700 0.018 0.000 0.741 100 E HN 0.522 nan 8.360 nan 0.000 0.477 101 E N 0.531 120.743 120.200 0.020 0.000 2.474 101 E HA 0.043 4.393 4.350 0.000 0.000 0.195 101 E C 0.163 176.776 176.600 0.022 0.000 1.039 101 E CA 0.355 56.766 56.400 0.019 0.000 0.881 101 E CB 0.264 29.971 29.700 0.012 0.000 0.970 101 E HN 0.284 nan 8.360 nan 0.000 0.486 102 T N -0.168 114.402 114.554 0.026 0.000 2.849 102 T HA 0.379 4.729 4.350 0.000 0.000 0.284 102 T C 0.378 175.115 174.700 0.062 0.000 1.004 102 T CA -0.781 61.339 62.100 0.033 0.000 1.021 102 T CB 1.677 70.552 68.868 0.012 0.000 1.013 102 T HN 0.019 nan 8.240 nan 0.000 0.527 103 S N -0.300 115.450 115.700 0.083 0.000 2.599 103 S HA 0.702 5.172 4.470 0.000 0.000 0.294 103 S C 1.286 175.980 174.600 0.157 0.000 1.094 103 S CA -0.570 57.689 58.200 0.097 0.000 0.931 103 S CB 1.416 64.659 63.200 0.072 0.000 1.093 103 S HN 1.074 nan 8.310 nan 0.000 0.488 104 A N 0.957 123.855 122.820 0.130 0.000 1.933 104 A HA -0.064 4.256 4.320 0.000 0.000 0.218 104 A C 2.154 179.810 177.584 0.119 0.000 1.175 104 A CA 1.363 53.474 52.037 0.123 0.000 0.628 104 A CB -0.960 18.064 19.000 0.041 0.000 0.814 104 A HN 0.723 nan 8.150 nan 0.000 0.444 105 Q N -0.316 119.537 119.800 0.088 0.000 2.084 105 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 105 Q C 2.218 178.282 176.000 0.105 0.000 0.978 105 Q CA 1.738 57.586 55.803 0.076 0.000 0.844 105 Q CB -1.181 27.589 28.738 0.052 0.000 0.898 105 Q HN 0.617 nan 8.270 nan 0.000 0.426 106 G N -0.503 108.367 108.800 0.118 0.000 2.440 106 G HA2 -0.262 3.698 3.960 0.000 0.000 0.218 106 G HA3 -0.262 3.698 3.960 0.000 0.000 0.218 106 G C 1.480 176.489 174.900 0.181 0.000 1.154 106 G CA 0.497 45.669 45.100 0.121 0.000 0.767 106 G HN 0.407 nan 8.290 nan 0.000 0.552 107 F N 0.935 120.906 119.950 0.035 0.000 2.102 107 F HA -0.044 4.483 4.527 0.000 0.000 0.298 107 F C 3.111 178.925 175.800 0.022 0.000 1.105 107 F CA 1.046 59.064 58.000 0.030 0.000 1.239 107 F CB 0.083 39.095 39.000 0.019 0.000 0.991 107 F HN 0.015 nan 8.300 nan 0.000 0.474 108 R N 0.236 120.882 120.500 0.243 0.000 2.096 108 R HA -0.256 4.084 4.340 0.000 0.000 0.240 108 R C 2.290 178.659 176.300 0.115 0.000 1.139 108 R CA 2.238 58.402 56.100 0.107 0.000 0.952 108 R CB -0.662 29.665 30.300 0.046 0.000 0.854 108 R HN 0.552 nan 8.270 nan 0.000 0.436 109 Q N 0.128 119.998 119.800 0.117 0.000 2.172 109 Q HA -0.129 4.211 4.340 0.000 0.000 0.200 109 Q C 1.979 178.046 176.000 0.110 0.000 0.964 109 Q CA 1.029 56.887 55.803 0.092 0.000 0.855 109 Q CB -0.257 28.524 28.738 0.071 0.000 0.918 109 Q HN 0.213 nan 8.270 nan 0.000 0.444 110 L N 0.912 122.223 121.223 0.146 0.000 2.093 110 L HA -0.060 4.280 4.340 0.000 0.000 0.208 110 L C 2.143 179.094 176.870 0.135 0.000 1.085 110 L CA 1.371 56.300 54.840 0.149 0.000 0.755 110 L CB -0.332 41.806 42.059 0.131 0.000 0.904 110 L HN 0.242 nan 8.230 nan 0.000 0.435 111 L N -0.992 120.330 121.223 0.165 0.000 2.083 111 L HA -0.208 4.132 4.340 0.000 0.000 0.209 111 L C 2.530 179.446 176.870 0.076 0.000 1.083 111 L CA 0.913 55.823 54.840 0.118 0.000 0.752 111 L CB -0.473 41.651 42.059 0.108 0.000 0.899 111 L HN 0.245 nan 8.230 nan 0.000 0.433 112 E N 0.082 120.328 120.200 0.076 0.000 2.038 112 E HA -0.241 4.109 4.350 0.000 0.000 0.195 112 E C 1.920 178.561 176.600 0.068 0.000 1.000 112 E CA 1.379 57.816 56.400 0.062 0.000 0.803 112 E CB -0.360 29.374 29.700 0.057 0.000 0.750 112 E HN 0.184 nan 8.360 nan 0.000 0.448 113 L N 0.846 122.115 121.223 0.077 0.000 2.007 113 L HA -0.081 4.259 4.340 0.000 0.000 0.205 113 L C 1.504 178.423 176.870 0.081 0.000 1.073 113 L CA 1.886 56.774 54.840 0.080 0.000 0.744 113 L CB -0.926 41.191 42.059 0.096 0.000 0.898 113 L HN 0.081 nan 8.230 nan 0.000 0.435 114 N N -1.127 117.621 118.700 0.080 0.000 2.354 114 N HA -0.069 4.672 4.740 0.000 0.000 0.179 114 N C 1.510 177.041 175.510 0.036 0.000 1.021 114 N CA 1.171 54.254 53.050 0.054 0.000 0.887 114 N CB 0.037 38.532 38.487 0.013 0.000 0.974 114 N HN 0.310 nan 8.380 nan 0.000 0.437 115 L N -0.369 120.882 121.223 0.046 0.000 2.541 115 L HA 0.327 4.667 4.340 0.000 0.000 0.187 115 L C 1.592 178.513 176.870 0.086 0.000 1.098 115 L CA 0.790 55.658 54.840 0.047 0.000 0.846 115 L CB -0.575 41.499 42.059 0.026 0.000 1.151 115 L HN -0.058 nan 8.230 nan 0.000 0.492 116 L N -0.190 121.084 121.223 0.084 0.000 2.291 116 L HA 0.004 4.344 4.340 0.000 0.000 0.214 116 L C 2.316 179.292 176.870 0.177 0.000 1.120 116 L CA 0.975 55.897 54.840 0.136 0.000 0.799 116 L CB -0.980 41.125 42.059 0.077 0.000 0.925 116 L HN 0.489 nan 8.230 nan 0.000 0.446 117 G N -0.728 108.138 108.800 0.110 0.000 2.402 117 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 117 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 117 G C 1.590 176.531 174.900 0.069 0.000 1.162 117 G CA 1.165 46.313 45.100 0.080 0.000 0.777 117 G HN 0.214 nan 8.290 nan 0.000 0.539 118 T N -0.096 114.505 114.554 0.079 0.000 2.746 118 T HA -0.176 4.174 4.350 0.000 0.000 0.267 118 T C 1.944 176.684 174.700 0.067 0.000 1.039 118 T CA 1.468 63.606 62.100 0.064 0.000 1.142 118 T CB -0.321 68.586 68.868 0.066 0.000 0.866 118 T HN 0.410 nan 8.240 nan 0.000 0.444 119 Y N 1.903 122.206 120.300 0.004 0.000 2.145 119 Y HA -0.186 4.364 4.550 0.000 0.000 0.286 119 Y C 2.545 178.446 175.900 0.001 0.000 1.145 119 Y CA 1.776 59.877 58.100 0.000 0.000 1.148 119 Y CB -0.906 37.553 38.460 -0.001 0.000 0.981 119 Y HN 0.091 nan 8.280 nan 0.000 0.507 120 T N 1.579 116.031 114.554 -0.169 0.000 2.674 120 T HA -0.203 4.147 4.350 0.000 0.000 0.265 120 T C 1.782 176.362 174.700 -0.200 0.000 1.039 120 T CA 1.677 63.639 62.100 -0.231 0.000 1.150 120 T CB -0.747 68.117 68.868 -0.006 0.000 0.864 120 T HN 0.343 nan 8.240 nan 0.000 0.427 121 L N 1.189 122.350 121.223 -0.103 0.000 2.046 121 L HA -0.086 4.254 4.340 0.000 0.000 0.208 121 L C 2.445 179.261 176.870 -0.090 0.000 1.077 121 L CA 1.938 56.734 54.840 -0.073 0.000 0.747 121 L CB -1.367 40.672 42.059 -0.034 0.000 0.896 121 L HN 0.214 nan 8.230 nan 0.000 0.432 122 T N -0.490 113.998 114.554 -0.111 0.000 2.708 122 T HA -0.244 4.106 4.350 0.000 0.000 0.266 122 T C 1.861 176.477 174.700 -0.141 0.000 1.037 122 T CA 1.783 63.824 62.100 -0.098 0.000 1.146 122 T CB -0.240 68.582 68.868 -0.078 0.000 0.865 122 T HN 0.354 nan 8.240 nan 0.000 0.435 123 K N 0.838 121.080 120.400 -0.263 0.000 2.032 123 K HA -0.052 4.268 4.320 0.000 0.000 0.209 123 K C 2.132 178.635 176.600 -0.161 0.000 1.048 123 K CA 1.288 57.412 56.287 -0.272 0.000 0.927 123 K CB -0.334 31.882 32.500 -0.475 0.000 0.712 123 K HN 0.283 nan 8.250 nan 0.000 0.441 124 L N -0.036 121.111 121.223 -0.126 0.000 2.217 124 L HA -0.028 4.312 4.340 0.000 0.000 0.211 124 L C 2.445 179.343 176.870 0.047 0.000 1.107 124 L CA 0.822 55.637 54.840 -0.041 0.000 0.783 124 L CB -0.296 41.746 42.059 -0.027 0.000 0.919 124 L HN 0.273 nan 8.230 nan 0.000 0.442 125 A N -0.225 122.614 122.820 0.032 0.000 2.021 125 A HA -0.021 4.299 4.320 0.000 0.000 0.216 125 A C 2.237 179.874 177.584 0.089 0.000 1.163 125 A CA 0.633 52.739 52.037 0.115 0.000 0.676 125 A CB -0.390 18.637 19.000 0.045 0.000 0.818 125 A HN 0.304 nan 8.150 nan 0.000 0.453 126 L N -0.355 120.853 121.223 -0.026 0.000 2.079 126 L HA -0.128 4.212 4.340 0.000 0.000 0.210 126 L C -0.604 176.184 176.870 -0.137 0.000 1.081 126 L CA 1.381 56.176 54.840 -0.075 0.000 0.752 126 L CB -1.040 40.952 42.059 -0.112 0.000 0.896 126 L HN 0.240 nan 8.230 nan 0.000 0.433 127 P HA -0.204 nan 4.420 nan 0.000 0.216 127 P C 0.887 177.962 177.300 -0.376 0.000 1.150 127 P CA 1.616 64.489 63.100 -0.379 0.000 0.843 127 P CB -0.023 31.335 31.700 -0.571 0.000 0.787 128 Y N -1.591 118.679 120.300 -0.050 0.000 2.314 128 Y HA 0.007 4.557 4.550 0.000 0.000 0.294 128 Y C 2.283 178.169 175.900 -0.024 0.000 1.119 128 Y CA 0.385 58.465 58.100 -0.032 0.000 1.179 128 Y CB -0.949 37.495 38.460 -0.028 0.000 1.025 128 Y HN -0.190 nan 8.280 nan 0.000 0.541 129 L N -0.178 121.111 121.223 0.110 0.000 2.046 129 L HA -0.241 4.099 4.340 0.000 0.000 0.208 129 L C 2.492 179.384 176.870 0.038 0.000 1.077 129 L CA 1.361 56.238 54.840 0.062 0.000 0.747 129 L CB -0.519 41.563 42.059 0.038 0.000 0.896 129 L HN 0.192 nan 8.230 nan 0.000 0.432 130 R N 0.510 121.007 120.500 -0.005 0.000 2.083 130 R HA -0.217 4.123 4.340 0.000 0.000 0.237 130 R C 2.686 179.004 176.300 0.030 0.000 1.137 130 R CA 2.068 58.169 56.100 0.002 0.000 0.951 130 R CB -0.593 29.656 30.300 -0.085 0.000 0.851 130 R HN 0.378 nan 8.270 nan 0.000 0.434 131 K N 0.871 121.281 120.400 0.017 0.000 2.097 131 K HA -0.118 4.203 4.320 0.000 0.000 0.206 131 K C 1.940 178.567 176.600 0.045 0.000 1.049 131 K CA 1.977 58.284 56.287 0.033 0.000 0.933 131 K CB -0.734 31.793 32.500 0.044 0.000 0.717 131 K HN 0.486 nan 8.250 nan 0.000 0.442 132 S N -0.452 115.279 115.700 0.052 0.000 2.548 132 S HA 0.054 4.524 4.470 0.000 0.000 0.215 132 S C 0.436 175.062 174.600 0.043 0.000 0.976 132 S CA 0.325 58.549 58.200 0.041 0.000 0.908 132 S CB 0.038 63.260 63.200 0.037 0.000 0.781 132 S HN 0.534 nan 8.310 nan 0.000 0.519 133 Q N 0.956 120.788 119.800 0.054 0.000 2.439 133 Q HA -0.135 4.205 4.340 0.000 0.000 0.325 133 Q C 0.617 176.660 176.000 0.070 0.000 1.372 133 Q CA 0.498 56.339 55.803 0.063 0.000 0.909 133 Q CB -2.131 26.644 28.738 0.061 0.000 1.167 133 Q HN 0.770 nan 8.270 nan 0.000 0.418 134 G N 1.176 110.018 108.800 0.070 0.000 2.494 134 G HA2 0.437 4.397 3.960 0.000 0.000 0.270 134 G HA3 0.437 4.397 3.960 0.000 0.000 0.270 134 G C 0.142 175.089 174.900 0.078 0.000 1.423 134 G CA 0.241 45.394 45.100 0.087 0.000 1.055 134 G HN 0.545 nan 8.290 nan 0.000 0.536 135 N N -3.544 115.202 118.700 0.077 0.000 2.708 135 N HA 0.489 5.229 4.740 0.000 0.000 0.257 135 N C -1.677 173.851 175.510 0.031 0.000 1.373 135 N CA -0.853 52.225 53.050 0.048 0.000 0.843 135 N CB 2.136 40.645 38.487 0.038 0.000 1.503 135 N HN 0.388 nan 8.380 nan 0.000 0.504 136 V N 0.929 120.854 119.914 0.018 0.000 2.459 136 V HA 0.509 4.629 4.120 0.000 0.000 0.295 136 V C -0.450 175.652 176.094 0.013 0.000 1.029 136 V CA -0.561 61.745 62.300 0.011 0.000 0.874 136 V CB 1.023 32.851 31.823 0.009 0.000 0.985 136 V HN 0.636 nan 8.190 nan 0.000 0.438 137 I N 4.800 125.380 120.570 0.018 0.000 2.410 137 I HA 0.441 4.611 4.170 0.000 0.000 0.286 137 I C -0.541 175.596 176.117 0.034 0.000 1.009 137 I CA -0.482 60.837 61.300 0.031 0.000 1.111 137 I CB 1.597 39.631 38.000 0.057 0.000 1.262 137 I HN 0.525 nan 8.210 nan 0.000 0.443 138 N N 6.961 125.680 118.700 0.032 0.000 2.421 138 N HA 0.427 5.167 4.740 0.000 0.000 0.285 138 N C -0.607 174.926 175.510 0.038 0.000 1.027 138 N CA -0.518 52.551 53.050 0.032 0.000 0.918 138 N CB 2.184 40.687 38.487 0.026 0.000 1.152 138 N HN 0.359 nan 8.380 nan 0.000 0.485 139 I N 1.175 121.771 120.570 0.044 0.000 2.287 139 I HA 0.185 4.355 4.170 0.000 0.000 0.290 139 I C 1.239 177.378 176.117 0.036 0.000 1.069 139 I CA 0.020 61.350 61.300 0.050 0.000 1.237 139 I CB -0.040 37.999 38.000 0.066 0.000 1.418 139 I HN 0.367 nan 8.210 nan 0.000 0.481 140 S N 4.391 120.106 115.700 0.024 0.000 2.389 140 S HA 0.607 5.077 4.470 0.000 0.000 0.230 140 S C 0.196 174.805 174.600 0.015 0.000 1.197 140 S CA -0.170 58.028 58.200 -0.003 0.000 1.092 140 S CB 1.001 64.194 63.200 -0.012 0.000 1.050 140 S HN 0.716 nan 8.310 nan 0.000 0.466 141 S N -0.896 114.808 115.700 0.006 0.000 2.558 141 S HA 0.321 4.791 4.470 0.000 0.000 0.277 141 S C -0.026 174.596 174.600 0.037 0.000 1.143 141 S CA -0.496 57.734 58.200 0.051 0.000 0.865 141 S CB 0.864 64.131 63.200 0.112 0.000 1.102 141 S HN 0.593 nan 8.310 nan 0.000 0.454 142 L N 5.036 126.290 121.223 0.053 0.000 2.127 142 L HA 0.013 4.353 4.340 0.000 0.000 0.211 142 L C 2.331 179.227 176.870 0.044 0.000 1.089 142 L CA 2.841 57.706 54.840 0.041 0.000 0.757 142 L CB -0.583 41.501 42.059 0.040 0.000 0.899 142 L HN 0.893 nan 8.230 nan 0.000 0.434 143 V N -2.767 117.190 119.914 0.073 0.000 2.759 143 V HA 0.012 4.132 4.120 0.000 0.000 0.256 143 V C 2.369 178.479 176.094 0.027 0.000 1.080 143 V CA 1.363 63.709 62.300 0.077 0.000 1.101 143 V CB -1.939 29.978 31.823 0.157 0.000 0.698 143 V HN 0.413 nan 8.190 nan 0.000 0.477 144 G N 0.246 109.038 108.800 -0.013 0.000 2.442 144 G HA2 -0.174 3.787 3.960 0.000 0.000 0.219 144 G HA3 -0.174 3.787 3.960 0.000 0.000 0.219 144 G C 1.652 176.543 174.900 -0.015 0.000 1.141 144 G CA 1.309 46.383 45.100 -0.042 0.000 0.763 144 G HN 0.896 nan 8.290 nan 0.000 0.554 145 A N 0.581 123.401 122.820 -0.000 0.000 1.903 145 A HA 0.305 4.625 4.320 0.000 0.000 0.213 145 A C 2.211 179.801 177.584 0.010 0.000 1.185 145 A CA 1.338 53.378 52.037 0.005 0.000 0.628 145 A CB -0.123 18.882 19.000 0.008 0.000 0.830 145 A HN 0.788 nan 8.150 nan 0.000 0.446 146 I N -5.067 115.514 120.570 0.017 0.000 4.240 146 I HA 0.565 4.735 4.170 0.000 0.000 0.331 146 I C 0.789 176.920 176.117 0.025 0.000 1.381 146 I CA 0.090 61.402 61.300 0.020 0.000 1.136 146 I CB 0.206 38.219 38.000 0.021 0.000 1.137 146 I HN 0.438 nan 8.210 nan 0.000 0.411 147 G N 1.976 110.792 108.800 0.028 0.000 2.829 147 G HA2 -0.150 3.810 3.960 0.000 0.000 0.628 147 G HA3 -0.150 3.810 3.960 0.000 0.000 0.628 147 G C -0.912 174.019 174.900 0.052 0.000 1.412 147 G CA 0.098 45.219 45.100 0.035 0.000 0.864 147 G HN 0.874 nan 8.290 nan 0.000 0.544 148 Q N -0.757 119.078 119.800 0.059 0.000 2.527 148 Q HA 0.649 4.989 4.340 0.000 0.000 0.280 148 Q C -0.193 175.841 176.000 0.057 0.000 0.977 148 Q CA -0.230 55.614 55.803 0.069 0.000 0.837 148 Q CB 1.490 30.294 28.738 0.110 0.000 1.454 148 Q HN 2.339 nan 8.270 nan 0.000 0.387 149 A N 2.036 124.884 122.820 0.046 0.000 2.407 149 A HA 0.263 4.583 4.320 0.000 0.000 0.248 149 A C -0.114 177.493 177.584 0.037 0.000 1.082 149 A CA 0.554 52.611 52.037 0.034 0.000 0.785 149 A CB 0.190 19.206 19.000 0.025 0.000 1.020 149 A HN 0.934 nan 8.150 nan 0.000 0.489 150 Q N -1.183 118.633 119.800 0.026 0.000 2.451 150 Q HA -0.235 4.105 4.340 0.000 0.000 0.305 150 Q C 0.228 176.249 176.000 0.036 0.000 1.345 150 Q CA 0.789 56.605 55.803 0.020 0.000 0.854 150 Q CB -1.850 26.894 28.738 0.010 0.000 1.162 150 Q HN 1.568 nan 8.270 nan 0.000 0.440 151 A N -0.899 121.945 122.820 0.040 0.000 3.019 151 A HA 0.386 4.706 4.320 0.000 0.000 0.202 151 A C 0.746 178.327 177.584 -0.005 0.000 0.924 151 A CA -0.067 52.002 52.037 0.053 0.000 1.156 151 A CB 0.414 19.504 19.000 0.150 0.000 1.265 151 A HN 0.148 nan 8.150 nan 0.000 0.526 152 V N 0.894 120.774 119.914 -0.056 0.000 2.252 152 V HA -0.177 3.943 4.120 0.000 0.000 0.249 152 V C -0.091 175.839 176.094 -0.275 0.000 1.056 152 V CA 3.052 65.293 62.300 -0.100 0.000 1.022 152 V CB -0.975 30.813 31.823 -0.057 0.000 0.641 152 V HN 0.487 nan 8.190 nan 0.000 0.445 153 P HA -0.196 nan 4.420 nan 0.000 0.215 153 P C 1.591 178.630 177.300 -0.434 0.000 1.157 153 P CA 1.602 64.073 63.100 -1.048 0.000 0.868 153 P CB -0.166 31.004 31.700 -0.883 0.000 0.788 154 Y N 0.280 120.368 120.300 -0.353 0.000 2.145 154 Y HA -0.200 4.350 4.550 0.000 0.000 0.286 154 Y C 2.110 177.880 175.900 -0.216 0.000 1.145 154 Y CA 1.334 59.253 58.100 -0.303 0.000 1.148 154 Y CB -1.000 37.163 38.460 -0.496 0.000 0.981 154 Y HN -0.303 nan 8.280 nan 0.000 0.507 155 V N 0.516 120.344 119.914 -0.144 0.000 2.287 155 V HA -0.364 3.756 4.120 0.000 0.000 0.248 155 V C 2.696 178.707 176.094 -0.138 0.000 1.053 155 V CA 1.844 64.065 62.300 -0.131 0.000 1.027 155 V CB -1.644 30.171 31.823 -0.013 0.000 0.646 155 V HN 0.585 nan 8.190 nan 0.000 0.447 156 A N 0.852 123.626 122.820 -0.076 0.000 1.873 156 A HA -0.307 4.013 4.320 0.000 0.000 0.218 156 A C 2.537 180.117 177.584 -0.006 0.000 1.193 156 A CA 3.088 55.146 52.037 0.036 0.000 0.629 156 A CB -1.256 17.897 19.000 0.256 0.000 0.826 156 A HN 0.667 nan 8.150 nan 0.000 0.447 157 T N -2.654 111.858 114.554 -0.071 0.000 2.788 157 T HA -0.128 4.222 4.350 0.000 0.000 0.268 157 T C 1.742 176.338 174.700 -0.173 0.000 1.044 157 T CA 1.566 63.608 62.100 -0.097 0.000 1.139 157 T CB -0.188 68.601 68.868 -0.132 0.000 0.867 157 T HN 0.338 nan 8.240 nan 0.000 0.454 158 K N 1.089 121.311 120.400 -0.297 0.000 2.186 158 K HA 0.238 4.558 4.320 0.000 0.000 0.202 158 K C 2.669 179.193 176.600 -0.126 0.000 1.052 158 K CA 1.025 57.161 56.287 -0.251 0.000 0.965 158 K CB -1.091 31.182 32.500 -0.379 0.000 0.746 158 K HN 0.523 nan 8.250 nan 0.000 0.457 159 G N 1.622 110.362 108.800 -0.100 0.000 2.440 159 G HA2 -0.278 3.682 3.960 0.000 0.000 0.218 159 G HA3 -0.278 3.682 3.960 0.000 0.000 0.218 159 G C 1.698 176.578 174.900 -0.033 0.000 1.154 159 G CA 1.340 46.411 45.100 -0.048 0.000 0.767 159 G HN 0.362 nan 8.290 nan 0.000 0.552 160 A N 0.010 122.811 122.820 -0.033 0.000 1.877 160 A HA 0.088 4.408 4.320 0.000 0.000 0.216 160 A C 2.623 180.197 177.584 -0.017 0.000 1.186 160 A CA 1.830 53.855 52.037 -0.020 0.000 0.620 160 A CB -0.701 18.291 19.000 -0.014 0.000 0.822 160 A HN 0.258 nan 8.150 nan 0.000 0.443 161 V N -0.217 119.681 119.914 -0.028 0.000 2.295 161 V HA -0.233 3.887 4.120 0.000 0.000 0.246 161 V C 2.778 178.868 176.094 -0.007 0.000 1.049 161 V CA 2.525 64.817 62.300 -0.013 0.000 1.024 161 V CB -1.180 30.628 31.823 -0.025 0.000 0.648 161 V HN 0.621 nan 8.190 nan 0.000 0.447 162 T N 0.293 114.837 114.554 -0.017 0.000 2.746 162 T HA -0.167 4.183 4.350 0.000 0.000 0.267 162 T C 2.043 176.741 174.700 -0.003 0.000 1.039 162 T CA 1.623 63.718 62.100 -0.008 0.000 1.142 162 T CB -0.433 68.427 68.868 -0.012 0.000 0.866 162 T HN 0.573 nan 8.240 nan 0.000 0.444 163 A N 1.281 124.097 122.820 -0.006 0.000 1.902 163 A HA -0.042 4.278 4.320 0.000 0.000 0.217 163 A C 2.317 179.903 177.584 0.003 0.000 1.181 163 A CA 1.758 53.793 52.037 -0.003 0.000 0.623 163 A CB -0.730 18.267 19.000 -0.006 0.000 0.818 163 A HN 0.498 nan 8.150 nan 0.000 0.443 164 M N -0.529 119.076 119.600 0.008 0.000 2.159 164 M HA -0.150 4.330 4.480 0.000 0.000 0.263 164 M C 2.069 178.384 176.300 0.025 0.000 1.063 164 M CA 2.107 57.419 55.300 0.021 0.000 1.110 164 M CB -0.365 32.254 32.600 0.032 0.000 1.374 164 M HN 0.451 nan 8.290 nan 0.000 0.411 165 T N 1.001 115.566 114.554 0.018 0.000 2.665 165 T HA -0.197 4.153 4.350 0.000 0.000 0.268 165 T C 1.639 176.346 174.700 0.011 0.000 1.035 165 T CA 1.864 63.974 62.100 0.016 0.000 1.151 165 T CB -0.217 68.659 68.868 0.012 0.000 0.862 165 T HN 0.482 nan 8.240 nan 0.000 0.438 166 K N 1.031 121.435 120.400 0.007 0.000 2.057 166 K HA 0.117 4.437 4.320 0.000 0.000 0.206 166 K C 2.729 179.333 176.600 0.006 0.000 1.050 166 K CA 1.009 57.297 56.287 0.002 0.000 0.935 166 K CB -0.282 32.217 32.500 -0.002 0.000 0.715 166 K HN 0.275 nan 8.250 nan 0.000 0.439 167 A N 1.533 124.360 122.820 0.011 0.000 1.883 167 A HA -0.184 4.136 4.320 0.000 0.000 0.217 167 A C 2.142 179.741 177.584 0.025 0.000 1.186 167 A CA 1.372 53.419 52.037 0.017 0.000 0.624 167 A CB -0.597 18.414 19.000 0.019 0.000 0.822 167 A HN 0.205 nan 8.150 nan 0.000 0.444 168 L N -0.598 120.642 121.223 0.029 0.000 2.093 168 L HA -0.004 4.336 4.340 0.000 0.000 0.208 168 L C 2.806 179.694 176.870 0.031 0.000 1.085 168 L CA 1.729 56.589 54.840 0.034 0.000 0.755 168 L CB -0.578 41.502 42.059 0.035 0.000 0.904 168 L HN 0.374 nan 8.230 nan 0.000 0.435 169 A N -0.516 122.316 122.820 0.020 0.000 1.917 169 A HA -0.236 4.084 4.320 0.000 0.000 0.219 169 A C 2.261 179.855 177.584 0.017 0.000 1.182 169 A CA 2.167 54.211 52.037 0.013 0.000 0.633 169 A CB -0.913 18.084 19.000 -0.004 0.000 0.819 169 A HN 0.462 nan 8.150 nan 0.000 0.448 170 L N -0.611 120.621 121.223 0.016 0.000 1.994 170 L HA -0.203 4.137 4.340 0.000 0.000 0.208 170 L C 2.170 179.064 176.870 0.040 0.000 1.071 170 L CA 1.649 56.499 54.840 0.018 0.000 0.745 170 L CB -0.655 41.411 42.059 0.012 0.000 0.892 170 L HN 0.330 nan 8.230 nan 0.000 0.431 171 D N -0.402 120.031 120.400 0.055 0.000 2.144 171 D HA -0.142 4.498 4.640 0.000 0.000 0.200 171 D C 1.968 178.364 176.300 0.159 0.000 0.978 171 D CA 0.988 55.041 54.000 0.089 0.000 0.833 171 D CB -0.056 40.786 40.800 0.070 0.000 0.961 171 D HN 0.305 nan 8.370 nan 0.000 0.470 172 E N 0.245 120.524 120.200 0.132 0.000 2.479 172 E HA 0.016 4.366 4.350 0.000 0.000 0.193 172 E C 1.938 178.658 176.600 0.199 0.000 1.049 172 E CA 0.063 56.581 56.400 0.197 0.000 0.870 172 E CB 0.160 29.914 29.700 0.089 0.000 0.944 172 E HN 0.260 nan 8.360 nan 0.000 0.492 173 S N 1.302 117.064 115.700 0.104 0.000 2.382 173 S HA -0.065 4.405 4.470 0.000 0.000 0.228 173 S C -0.724 173.877 174.600 0.002 0.000 1.027 173 S CA 0.575 58.801 58.200 0.044 0.000 0.991 173 S CB -1.406 61.800 63.200 0.009 0.000 0.823 173 S HN 0.115 nan 8.310 nan 0.000 0.469 174 P HA 0.009 nan 4.420 nan 0.000 0.226 174 P C 0.297 177.353 177.300 -0.406 0.000 1.153 174 P CA 0.863 63.803 63.100 -0.267 0.000 0.777 174 P CB -0.278 31.174 31.700 -0.414 0.000 0.794 175 Y N -1.462 118.840 120.300 0.003 0.000 2.466 175 Y HA 0.359 4.909 4.550 0.000 0.000 0.272 175 Y C 1.837 177.742 175.900 0.008 0.000 1.169 175 Y CA 0.268 58.370 58.100 0.002 0.000 1.285 175 Y CB -0.605 37.852 38.460 -0.005 0.000 1.078 175 Y HN -0.049 nan 8.280 nan 0.000 0.523 176 G N 0.728 109.586 108.800 0.096 0.000 2.203 176 G HA2 -0.279 3.681 3.960 0.000 0.000 0.263 176 G HA3 -0.279 3.681 3.960 0.000 0.000 0.263 176 G C -0.255 174.697 174.900 0.088 0.000 1.012 176 G CA 0.341 45.487 45.100 0.077 0.000 0.749 176 G HN 0.159 nan 8.290 nan 0.000 0.512 177 V N 1.183 121.161 119.914 0.107 0.000 2.364 177 V HA 0.413 4.533 4.120 0.000 0.000 0.272 177 V C 1.039 177.165 176.094 0.054 0.000 1.036 177 V CA -0.615 61.731 62.300 0.078 0.000 0.880 177 V CB 1.049 32.915 31.823 0.072 0.000 0.991 177 V HN 0.415 nan 8.190 nan 0.000 0.460 178 R N 3.314 123.837 120.500 0.037 0.000 2.459 178 R HA 0.715 5.055 4.340 0.000 0.000 0.281 178 R C -1.154 175.152 176.300 0.011 0.000 1.050 178 R CA -0.542 55.567 56.100 0.015 0.000 1.055 178 R CB 1.645 31.945 30.300 -0.000 0.000 1.045 178 R HN 0.501 nan 8.270 nan 0.000 0.495 179 V N 3.219 123.134 119.914 0.002 0.000 2.532 179 V HA 0.314 4.434 4.120 0.000 0.000 0.294 179 V C -0.691 175.403 176.094 -0.001 0.000 1.036 179 V CA -0.927 61.376 62.300 0.005 0.000 0.876 179 V CB 1.448 33.278 31.823 0.012 0.000 1.012 179 V HN 0.794 nan 8.190 nan 0.000 0.432 180 N N 2.320 121.021 118.700 0.002 0.000 2.405 180 N HA 0.772 5.512 4.740 0.000 0.000 0.285 180 N C -0.948 174.572 175.510 0.017 0.000 1.262 180 N CA -0.349 52.704 53.050 0.005 0.000 0.773 180 N CB 2.708 41.193 38.487 -0.003 0.000 1.490 180 N HN 0.817 nan 8.380 nan 0.000 0.486 181 C N -0.884 118.429 119.300 0.022 0.000 2.802 181 C HA 0.752 5.212 4.460 0.000 0.000 0.307 181 C C -0.325 174.689 174.990 0.039 0.000 1.222 181 C CA -0.900 58.136 59.018 0.029 0.000 1.580 181 C CB -0.085 27.668 27.740 0.021 0.000 2.119 181 C HN 0.644 nan 8.230 nan 0.000 0.479 182 I N 2.141 122.738 120.570 0.045 0.000 2.404 182 I HA 0.392 4.562 4.170 0.000 0.000 0.293 182 I C 0.192 176.334 176.117 0.042 0.000 0.992 182 I CA 0.146 61.477 61.300 0.050 0.000 1.149 182 I CB 1.989 40.025 38.000 0.061 0.000 1.315 182 I HN 0.776 nan 8.210 nan 0.000 0.446 183 S N 7.507 123.230 115.700 0.037 0.000 2.528 183 S HA 0.413 4.883 4.470 0.000 0.000 0.303 183 S C -2.430 172.193 174.600 0.037 0.000 1.123 183 S CA -1.251 56.970 58.200 0.034 0.000 1.138 183 S CB 0.713 63.928 63.200 0.025 0.000 0.984 183 S HN 0.293 nan 8.310 nan 0.000 0.474 184 P HA 0.336 nan 4.420 nan 0.000 0.274 184 P C 0.615 177.940 177.300 0.042 0.000 1.237 184 P CA -0.227 62.897 63.100 0.040 0.000 0.793 184 P CB 0.730 32.457 31.700 0.045 0.000 0.977 185 G N 1.127 109.941 108.800 0.023 0.000 3.365 185 G HA2 0.104 4.064 3.960 0.000 0.000 0.185 185 G HA3 0.104 4.064 3.960 0.000 0.000 0.185 185 G C -0.323 174.574 174.900 -0.006 0.000 1.565 185 G CA -0.297 44.814 45.100 0.017 0.000 0.984 185 G HN 0.442 nan 8.290 nan 0.000 0.604 186 N N 1.604 120.277 118.700 -0.044 0.000 2.402 186 N HA 0.266 5.006 4.740 0.000 0.000 0.252 186 N C -0.666 174.756 175.510 -0.147 0.000 1.118 186 N CA 0.051 53.030 53.050 -0.118 0.000 0.945 186 N CB 1.288 39.684 38.487 -0.152 0.000 1.147 186 N HN 0.084 nan 8.380 nan 0.000 0.495 187 I N 1.600 122.082 120.570 -0.147 0.000 2.377 187 I HA 0.212 4.383 4.170 0.000 0.000 0.293 187 I C 0.384 176.400 176.117 -0.169 0.000 0.987 187 I CA -1.055 60.188 61.300 -0.096 0.000 1.185 187 I CB 0.851 38.838 38.000 -0.021 0.000 1.341 187 I HN 0.440 nan 8.210 nan 0.000 0.455 188 W N 7.590 128.717 121.300 -0.289 0.000 2.210 188 W HA 0.343 5.003 4.660 0.000 0.000 0.330 188 W C 0.145 176.619 176.519 -0.075 0.000 1.334 188 W CA 0.507 57.684 57.345 -0.279 0.000 1.227 188 W CB 0.732 30.071 29.460 -0.201 0.000 1.178 188 W HN 0.699 nan 8.180 nan 0.000 0.560 189 T N 2.648 116.657 114.554 -0.908 0.000 2.896 189 T HA 0.408 4.758 4.350 0.000 0.000 0.297 189 T C -2.273 171.512 174.700 -1.524 0.000 1.108 189 T CA -1.840 59.689 62.100 -0.952 0.000 1.004 189 T CB 1.903 70.557 68.868 -0.357 0.000 1.159 189 T HN 0.169 nan 8.240 nan 0.000 0.499 190 P HA -0.086 nan 4.420 nan 0.000 0.216 190 P C 1.734 178.849 177.300 -0.309 0.000 1.150 190 P CA 0.446 63.234 63.100 -0.518 0.000 0.843 190 P CB -0.022 31.588 31.700 -0.151 0.000 0.787 191 L N -1.404 119.672 121.223 -0.246 0.000 1.989 191 L HA -0.124 4.217 4.340 0.000 0.000 0.211 191 L C 2.247 179.035 176.870 -0.137 0.000 1.071 191 L CA 1.740 56.495 54.840 -0.142 0.000 0.749 191 L CB -1.632 40.372 42.059 -0.092 0.000 0.890 191 L HN -0.019 nan 8.230 nan 0.000 0.431 192 W N 0.769 121.858 121.300 -0.353 0.000 2.318 192 W HA -0.302 4.359 4.660 0.000 0.000 0.313 192 W C 2.621 179.000 176.519 -0.232 0.000 1.221 192 W CA 2.302 59.464 57.345 -0.306 0.000 1.266 192 W CB -0.202 29.030 29.460 -0.380 0.000 1.150 192 W HN 0.362 nan 8.180 nan 0.000 0.496 193 E N 0.392 120.546 120.200 -0.077 0.000 2.110 193 E HA -0.255 4.095 4.350 0.000 0.000 0.193 193 E C 1.891 178.421 176.600 -0.116 0.000 0.988 193 E CA 1.900 58.321 56.400 0.035 0.000 0.804 193 E CB -0.361 29.538 29.700 0.331 0.000 0.745 193 E HN 0.174 nan 8.360 nan 0.000 0.458 194 E N -0.142 119.984 120.200 -0.124 0.000 2.072 194 E HA -0.042 4.308 4.350 0.000 0.000 0.190 194 E C 2.005 178.506 176.600 -0.166 0.000 0.982 194 E CA 0.849 57.185 56.400 -0.107 0.000 0.803 194 E CB -0.225 29.425 29.700 -0.084 0.000 0.755 194 E HN 0.329 nan 8.360 nan 0.000 0.453 195 L N -0.375 120.707 121.223 -0.236 0.000 2.093 195 L HA -0.086 4.254 4.340 0.000 0.000 0.208 195 L C 2.380 179.040 176.870 -0.351 0.000 1.085 195 L CA 0.999 55.676 54.840 -0.271 0.000 0.755 195 L CB -0.566 41.318 42.059 -0.292 0.000 0.904 195 L HN 0.128 nan 8.230 nan 0.000 0.435 196 A N 0.354 122.847 122.820 -0.545 0.000 1.940 196 A HA -0.195 4.125 4.320 0.000 0.000 0.219 196 A C 2.514 179.925 177.584 -0.288 0.000 1.176 196 A CA 1.725 53.433 52.037 -0.549 0.000 0.631 196 A CB -0.635 17.827 19.000 -0.896 0.000 0.814 196 A HN 0.404 nan 8.150 nan 0.000 0.446 197 A N -0.483 122.212 122.820 -0.208 0.000 2.070 197 A HA 0.022 4.342 4.320 0.000 0.000 0.220 197 A C 1.916 179.439 177.584 -0.102 0.000 1.159 197 A CA 1.318 53.285 52.037 -0.117 0.000 0.656 197 A CB -0.490 18.463 19.000 -0.079 0.000 0.800 197 A HN 0.491 nan 8.150 nan 0.000 0.453 198 L N -0.426 120.724 121.223 -0.122 0.000 2.591 198 L HA 0.075 4.415 4.340 0.000 0.000 0.228 198 L C 0.625 177.438 176.870 -0.096 0.000 1.133 198 L CA -0.381 54.401 54.840 -0.098 0.000 0.880 198 L CB -0.427 41.572 42.059 -0.101 0.000 1.033 198 L HN 0.356 nan 8.230 nan 0.000 0.450 199 M N 0.058 119.589 119.600 -0.116 0.000 2.198 199 M HA 0.151 4.631 4.480 0.000 0.000 0.315 199 M C -1.007 175.253 176.300 -0.068 0.000 1.134 199 M CA -1.695 53.546 55.300 -0.098 0.000 1.171 199 M CB -0.263 32.267 32.600 -0.117 0.000 1.413 199 M HN -0.269 nan 8.290 nan 0.000 0.467 200 P HA -0.108 nan 4.420 nan 0.000 0.215 200 P C -0.234 177.046 177.300 -0.034 0.000 1.153 200 P CA 1.464 64.541 63.100 -0.039 0.000 0.853 200 P CB 0.088 31.769 31.700 -0.032 0.000 0.788 201 D N -3.090 117.288 120.400 -0.036 0.000 2.346 201 D HA 0.142 4.783 4.640 0.000 0.000 0.255 201 D C -2.450 173.828 176.300 -0.038 0.000 1.276 201 D CA -2.057 51.925 54.000 -0.029 0.000 0.941 201 D CB 1.357 42.147 40.800 -0.017 0.000 1.199 201 D HN -0.105 nan 8.370 nan 0.000 0.537 202 P HA -0.225 nan 4.420 nan 0.000 0.216 202 P C 1.558 178.838 177.300 -0.033 0.000 1.157 202 P CA 1.613 64.673 63.100 -0.067 0.000 0.880 202 P CB 0.191 31.852 31.700 -0.066 0.000 0.791 203 R N 0.172 120.666 120.500 -0.009 0.000 2.094 203 R HA -0.171 4.169 4.340 0.000 0.000 0.239 203 R C 2.123 178.439 176.300 0.026 0.000 1.137 203 R CA 2.338 58.446 56.100 0.015 0.000 0.943 203 R CB -1.273 29.034 30.300 0.011 0.000 0.850 203 R HN 0.085 nan 8.270 nan 0.000 0.433 204 A N -0.238 122.591 122.820 0.014 0.000 1.933 204 A HA -0.106 4.214 4.320 0.000 0.000 0.218 204 A C 2.314 179.917 177.584 0.032 0.000 1.175 204 A CA 1.763 53.813 52.037 0.021 0.000 0.628 204 A CB -0.747 18.259 19.000 0.010 0.000 0.814 204 A HN 0.494 nan 8.150 nan 0.000 0.444 205 S N -0.667 115.040 115.700 0.012 0.000 2.383 205 S HA -0.056 4.414 4.470 0.000 0.000 0.227 205 S C 1.816 176.478 174.600 0.104 0.000 1.026 205 S CA 1.148 59.359 58.200 0.018 0.000 0.981 205 S CB -0.443 62.718 63.200 -0.065 0.000 0.818 205 S HN 0.524 nan 8.310 nan 0.000 0.472 206 I N 0.917 121.552 120.570 0.109 0.000 2.202 206 I HA -0.188 3.982 4.170 0.000 0.000 0.242 206 I C 2.627 178.893 176.117 0.248 0.000 1.091 206 I CA 1.368 62.837 61.300 0.281 0.000 1.368 206 I CB -0.313 37.812 38.000 0.208 0.000 1.058 206 I HN 0.250 nan 8.210 nan 0.000 0.410 207 R N 1.200 121.783 120.500 0.139 0.000 2.094 207 R HA -0.269 4.071 4.340 0.000 0.000 0.239 207 R C 2.297 178.656 176.300 0.098 0.000 1.137 207 R CA 2.144 58.303 56.100 0.098 0.000 0.943 207 R CB -0.419 29.919 30.300 0.062 0.000 0.850 207 R HN 0.343 nan 8.270 nan 0.000 0.433 208 E N -0.851 119.409 120.200 0.100 0.000 2.118 208 E HA -0.172 4.178 4.350 0.000 0.000 0.195 208 E C 1.757 178.424 176.600 0.111 0.000 0.992 208 E CA 1.513 57.966 56.400 0.089 0.000 0.804 208 E CB -0.299 29.447 29.700 0.077 0.000 0.741 208 E HN 0.619 nan 8.360 nan 0.000 0.458 209 G N 0.448 109.361 108.800 0.189 0.000 2.403 209 G HA2 -0.209 3.751 3.960 0.000 0.000 0.216 209 G HA3 -0.209 3.751 3.960 0.000 0.000 0.216 209 G C 1.533 176.463 174.900 0.050 0.000 1.154 209 G CA 0.638 45.843 45.100 0.175 0.000 0.784 209 G HN 0.177 nan 8.290 nan 0.000 0.538 210 M N -0.086 119.555 119.600 0.069 0.000 2.156 210 M HA 0.213 4.693 4.480 0.000 0.000 0.264 210 M C 2.042 178.350 176.300 0.012 0.000 1.067 210 M CA 0.891 56.202 55.300 0.019 0.000 1.131 210 M CB -0.124 32.497 32.600 0.035 0.000 1.368 210 M HN 0.059 nan 8.290 nan 0.000 0.416 211 L N -0.242 120.999 121.223 0.029 0.000 2.599 211 L HA 0.092 4.432 4.340 0.000 0.000 0.230 211 L C 2.299 179.179 176.870 0.017 0.000 1.141 211 L CA -0.255 54.597 54.840 0.020 0.000 0.877 211 L CB -0.723 41.350 42.059 0.024 0.000 1.009 211 L HN 0.230 nan 8.230 nan 0.000 0.447 212 A N -0.077 122.754 122.820 0.018 0.000 2.119 212 A HA -0.043 4.277 4.320 0.000 0.000 0.217 212 A C 0.997 178.584 177.584 0.005 0.000 1.153 212 A CA 0.706 52.752 52.037 0.015 0.000 0.692 212 A CB -0.086 18.924 19.000 0.017 0.000 0.799 212 A HN 0.463 nan 8.150 nan 0.000 0.458 213 Q N -1.909 117.889 119.800 -0.003 0.000 2.397 213 Q HA 0.432 4.772 4.340 0.000 0.000 0.275 213 Q C -2.920 173.076 176.000 -0.007 0.000 1.090 213 Q CA -2.238 53.561 55.803 -0.006 0.000 0.809 213 Q CB 0.994 29.724 28.738 -0.015 0.000 1.362 213 Q HN -0.013 nan 8.270 nan 0.000 0.431 214 P HA -0.110 nan 4.420 nan 0.000 0.216 214 P C 1.273 178.567 177.300 -0.010 0.000 1.150 214 P CA 1.256 64.352 63.100 -0.006 0.000 0.843 214 P CB 0.194 31.890 31.700 -0.006 0.000 0.787 215 L N -2.374 118.840 121.223 -0.015 0.000 2.456 215 L HA 0.005 4.346 4.340 0.000 0.000 0.224 215 L C 1.689 178.548 176.870 -0.019 0.000 1.148 215 L CA 1.059 55.888 54.840 -0.019 0.000 0.825 215 L CB -1.236 40.808 42.059 -0.024 0.000 0.937 215 L HN 0.166 nan 8.230 nan 0.000 0.450 216 G N 1.026 109.816 108.800 -0.016 0.000 2.148 216 G HA2 -0.291 3.669 3.960 0.000 0.000 0.254 216 G HA3 -0.291 3.669 3.960 0.000 0.000 0.254 216 G C 0.286 175.176 174.900 -0.017 0.000 0.981 216 G CA 0.541 45.634 45.100 -0.012 0.000 0.670 216 G HN 0.569 nan 8.290 nan 0.000 0.528 217 R N -1.870 118.613 120.500 -0.029 0.000 2.781 217 R HA 0.825 5.165 4.340 0.000 0.000 0.269 217 R C -0.128 176.136 176.300 -0.060 0.000 1.025 217 R CA -1.303 54.771 56.100 -0.043 0.000 0.914 217 R CB 0.804 31.073 30.300 -0.052 0.000 1.236 217 R HN 0.121 nan 8.270 nan 0.000 0.465 218 M N 0.698 120.246 119.600 -0.088 0.000 2.283 218 M HA 0.353 4.833 4.480 0.000 0.000 0.314 218 M C 0.772 177.031 176.300 -0.070 0.000 1.153 218 M CA -0.240 54.991 55.300 -0.115 0.000 1.084 218 M CB 1.425 33.890 32.600 -0.225 0.000 1.468 218 M HN 0.862 nan 8.290 nan 0.000 0.474 219 G N 0.341 109.108 108.800 -0.056 0.000 2.562 219 G HA2 0.407 4.367 3.960 0.000 0.000 0.275 219 G HA3 0.407 4.367 3.960 0.000 0.000 0.275 219 G C -0.946 173.970 174.900 0.027 0.000 1.196 219 G CA -0.313 44.775 45.100 -0.021 0.000 0.908 219 G HN 0.497 nan 8.290 nan 0.000 0.524 220 Q N -0.380 119.439 119.800 0.032 0.000 2.309 220 Q HA 0.409 4.750 4.340 0.000 0.000 0.264 220 Q C -1.661 174.385 176.000 0.076 0.000 1.008 220 Q CA -2.441 53.407 55.803 0.075 0.000 0.853 220 Q CB 2.191 30.943 28.738 0.023 0.000 1.314 220 Q HN 0.127 nan 8.270 nan 0.000 0.448 221 P HA -0.254 nan 4.420 nan 0.000 0.216 221 P C 0.385 177.723 177.300 0.062 0.000 1.154 221 P CA 2.221 65.375 63.100 0.090 0.000 0.865 221 P CB 0.280 32.050 31.700 0.117 0.000 0.789 222 A N -0.394 122.458 122.820 0.053 0.000 1.978 222 A HA -0.264 4.056 4.320 0.000 0.000 0.220 222 A C 2.114 179.702 177.584 0.006 0.000 1.170 222 A CA 1.878 53.930 52.037 0.025 0.000 0.636 222 A CB -1.161 17.849 19.000 0.015 0.000 0.810 222 A HN 0.227 nan 8.150 nan 0.000 0.448 223 E N -0.572 119.633 120.200 0.009 0.000 2.107 223 E HA -0.082 4.268 4.350 0.000 0.000 0.191 223 E C 1.943 178.545 176.600 0.003 0.000 0.982 223 E CA 1.111 57.509 56.400 -0.004 0.000 0.809 223 E CB -0.179 29.516 29.700 -0.008 0.000 0.756 223 E HN 0.412 nan 8.360 nan 0.000 0.459 224 V N 0.719 120.646 119.914 0.020 0.000 2.358 224 V HA -0.186 3.934 4.120 0.000 0.000 0.246 224 V C 2.320 178.432 176.094 0.030 0.000 1.047 224 V CA 1.933 64.253 62.300 0.033 0.000 1.035 224 V CB -0.996 30.855 31.823 0.048 0.000 0.658 224 V HN 0.412 nan 8.190 nan 0.000 0.452 225 G N -0.175 108.638 108.800 0.021 0.000 2.446 225 G HA2 -0.231 3.730 3.960 0.000 0.000 0.217 225 G HA3 -0.231 3.730 3.960 0.000 0.000 0.217 225 G C 1.793 176.633 174.900 -0.101 0.000 1.168 225 G CA 1.117 46.209 45.100 -0.013 0.000 0.771 225 G HN 0.605 nan 8.290 nan 0.000 0.551 226 A N 1.282 124.059 122.820 -0.071 0.000 1.908 226 A HA 0.165 4.485 4.320 0.000 0.000 0.218 226 A C 2.848 180.414 177.584 -0.030 0.000 1.181 226 A CA 2.499 54.490 52.037 -0.076 0.000 0.627 226 A CB -0.910 18.060 19.000 -0.051 0.000 0.818 226 A HN 0.886 nan 8.150 nan 0.000 0.445 227 A N -0.219 122.606 122.820 0.009 0.000 1.908 227 A HA 0.094 4.415 4.320 0.000 0.000 0.218 227 A C 2.523 180.171 177.584 0.108 0.000 1.181 227 A CA 2.379 54.467 52.037 0.086 0.000 0.627 227 A CB -1.052 17.989 19.000 0.069 0.000 0.818 227 A HN 1.120 nan 8.150 nan 0.000 0.445 228 A N -0.754 122.079 122.820 0.023 0.000 1.898 228 A HA 0.038 4.358 4.320 0.000 0.000 0.216 228 A C 2.228 179.739 177.584 -0.123 0.000 1.181 228 A CA 1.690 53.747 52.037 0.033 0.000 0.620 228 A CB -0.912 18.176 19.000 0.147 0.000 0.819 228 A HN 0.396 nan 8.150 nan 0.000 0.442 229 V N -0.768 118.885 119.914 -0.435 0.000 2.343 229 V HA -0.247 3.873 4.120 0.000 0.000 0.247 229 V C 2.293 178.226 176.094 -0.268 0.000 1.051 229 V CA 2.120 64.038 62.300 -0.637 0.000 1.036 229 V CB -1.026 30.397 31.823 -0.665 0.000 0.654 229 V HN 0.667 nan 8.190 nan 0.000 0.451 230 F N 0.716 120.542 119.950 -0.206 0.000 2.069 230 F HA -0.217 4.310 4.527 0.000 0.000 0.298 230 F C 2.039 177.788 175.800 -0.085 0.000 1.113 230 F CA 1.792 59.721 58.000 -0.117 0.000 1.214 230 F CB -0.548 38.406 39.000 -0.077 0.000 0.978 230 F HN 0.046 nan 8.300 nan 0.000 0.474 231 L N 0.050 121.001 121.223 -0.453 0.000 2.042 231 L HA -0.211 4.129 4.340 0.000 0.000 0.210 231 L C 2.806 179.469 176.870 -0.346 0.000 1.076 231 L CA 1.303 55.855 54.840 -0.481 0.000 0.749 231 L CB -1.135 40.839 42.059 -0.142 0.000 0.893 231 L HN 0.334 nan 8.230 nan 0.000 0.432 232 A N -0.484 122.178 122.820 -0.263 0.000 1.897 232 A HA -0.157 4.163 4.320 0.000 0.000 0.215 232 A C 2.428 179.805 177.584 -0.345 0.000 1.181 232 A CA 1.844 53.701 52.037 -0.299 0.000 0.620 232 A CB -0.397 18.360 19.000 -0.406 0.000 0.821 232 A HN 0.503 nan 8.150 nan 0.000 0.443 233 S N -1.894 113.594 115.700 -0.354 0.000 2.497 233 S HA 0.179 4.649 4.470 0.000 0.000 0.218 233 S C 1.016 175.584 174.600 -0.053 0.000 1.023 233 S CA 0.577 58.705 58.200 -0.120 0.000 0.913 233 S CB 0.101 63.255 63.200 -0.075 0.000 0.800 233 S HN 0.581 nan 8.310 nan 0.000 0.505 234 E N 0.256 120.347 120.200 -0.183 0.000 2.702 234 E HA 0.335 4.685 4.350 0.000 0.000 0.225 234 E C -0.087 176.382 176.600 -0.218 0.000 0.942 234 E CA 0.249 56.587 56.400 -0.103 0.000 1.210 234 E CB 1.243 30.990 29.700 0.079 0.000 1.143 234 E HN 0.468 nan 8.360 nan 0.000 0.544 235 A N 1.577 124.101 122.820 -0.492 0.000 3.282 235 A HA 0.186 4.506 4.320 0.000 0.000 0.287 235 A C 0.560 178.068 177.584 -0.126 0.000 1.366 235 A CA -0.377 51.404 52.037 -0.427 0.000 1.069 235 A CB -0.395 18.119 19.000 -0.809 0.000 1.109 235 A HN -0.002 nan 8.150 nan 0.000 0.638 236 N N -0.227 118.465 118.700 -0.013 0.000 2.453 236 N HA -0.069 4.671 4.740 0.000 0.000 0.183 236 N C 0.446 176.053 175.510 0.162 0.000 1.041 236 N CA 0.935 54.020 53.050 0.058 0.000 0.900 236 N CB -0.226 38.304 38.487 0.072 0.000 0.961 236 N HN 0.604 nan 8.380 nan 0.000 0.443 237 F N 0.534 120.479 119.950 -0.009 0.000 2.639 237 F HA 0.296 4.823 4.527 0.000 0.000 0.302 237 F C -0.206 175.599 175.800 0.008 0.000 1.097 237 F CA -1.209 56.795 58.000 0.007 0.000 1.294 237 F CB 0.077 39.088 39.000 0.019 0.000 1.027 237 F HN -0.216 nan 8.300 nan 0.000 0.550 238 C N 0.586 119.878 119.300 -0.014 0.000 2.255 238 C HA 0.648 5.108 4.460 0.000 0.000 0.326 238 C C 0.434 175.372 174.990 -0.087 0.000 1.258 238 C CA -0.426 58.550 59.018 -0.071 0.000 1.676 238 C CB 0.121 27.849 27.740 -0.021 0.000 2.314 238 C HN 0.403 nan 8.230 nan 0.000 0.509 239 T N 0.847 115.333 114.554 -0.114 0.000 2.916 239 T HA 0.580 4.930 4.350 0.000 0.000 0.305 239 T C 0.612 175.274 174.700 -0.063 0.000 1.119 239 T CA 0.834 62.890 62.100 -0.075 0.000 1.008 239 T CB 1.230 70.057 68.868 -0.068 0.000 1.129 239 T HN 1.564 nan 8.240 nan 0.000 0.480 240 G N 2.933 111.712 108.800 -0.034 0.000 2.203 240 G HA2 -0.216 3.744 3.960 0.000 0.000 0.263 240 G HA3 -0.216 3.744 3.960 0.000 0.000 0.263 240 G C 0.271 175.160 174.900 -0.018 0.000 1.012 240 G CA 0.791 45.877 45.100 -0.023 0.000 0.749 240 G HN 1.265 nan 8.290 nan 0.000 0.512 241 I N -2.850 117.713 120.570 -0.012 0.000 2.677 241 I HA 0.785 4.955 4.170 0.000 0.000 0.305 241 I C 0.137 176.264 176.117 0.017 0.000 0.988 241 I CA -1.083 60.219 61.300 0.004 0.000 1.260 241 I CB 1.520 39.532 38.000 0.020 0.000 1.410 241 I HN 0.075 nan 8.210 nan 0.000 0.523 242 E N 4.807 125.019 120.200 0.020 0.000 2.101 242 E HA 0.292 4.642 4.350 0.000 0.000 0.260 242 E C -1.469 175.151 176.600 0.034 0.000 0.897 242 E CA -0.961 55.453 56.400 0.024 0.000 0.744 242 E CB 1.390 31.099 29.700 0.016 0.000 1.140 242 E HN 0.652 nan 8.360 nan 0.000 0.419 243 L N 6.466 127.718 121.223 0.048 0.000 2.283 243 L HA 0.298 4.638 4.340 0.000 0.000 0.287 243 L C -1.139 175.754 176.870 0.038 0.000 1.073 243 L CA -0.132 54.742 54.840 0.056 0.000 0.822 243 L CB 0.555 42.671 42.059 0.094 0.000 1.186 243 L HN 0.591 nan 8.230 nan 0.000 0.436 244 L N 6.328 127.566 121.223 0.025 0.000 2.313 244 L HA 0.317 4.657 4.340 0.000 0.000 0.282 244 L C -0.237 176.640 176.870 0.011 0.000 1.092 244 L CA -0.483 54.368 54.840 0.018 0.000 0.831 244 L CB 0.951 43.017 42.059 0.012 0.000 1.159 244 L HN 0.338 nan 8.230 nan 0.000 0.442 245 V N 2.676 122.598 119.914 0.014 0.000 2.260 245 V HA 0.166 4.286 4.120 0.000 0.000 0.263 245 V C 0.712 176.808 176.094 0.003 0.000 1.036 245 V CA 0.062 62.365 62.300 0.006 0.000 0.874 245 V CB 0.679 32.510 31.823 0.013 0.000 1.116 245 V HN 0.982 nan 8.190 nan 0.000 0.454 246 T N -2.081 112.471 114.554 -0.002 0.000 3.041 246 T HA 0.281 4.631 4.350 0.000 0.000 0.276 246 T C 1.425 176.118 174.700 -0.012 0.000 0.948 246 T CA 0.741 62.839 62.100 -0.003 0.000 0.885 246 T CB 0.712 69.582 68.868 0.004 0.000 1.175 246 T HN 1.212 nan 8.240 nan 0.000 0.529 247 G N 1.226 110.017 108.800 -0.015 0.000 2.168 247 G HA2 0.136 4.096 3.960 0.000 0.000 0.257 247 G HA3 0.136 4.096 3.960 0.000 0.000 0.257 247 G C 1.210 176.102 174.900 -0.014 0.000 0.997 247 G CA 0.587 45.676 45.100 -0.019 0.000 0.708 247 G HN 1.921 nan 8.290 nan 0.000 0.520 248 G N -1.606 107.188 108.800 -0.010 0.000 2.132 248 G HA2 0.129 4.089 3.960 0.000 0.000 0.234 248 G HA3 0.129 4.089 3.960 0.000 0.000 0.234 248 G C 1.565 176.464 174.900 -0.002 0.000 0.989 248 G CA 1.134 46.230 45.100 -0.006 0.000 0.676 248 G HN 2.031 nan 8.290 nan 0.000 0.522 249 A N 0.842 123.662 122.820 -0.001 0.000 1.948 249 A HA -0.046 4.274 4.320 0.000 0.000 0.220 249 A C 2.174 179.762 177.584 0.008 0.000 1.177 249 A CA 2.265 54.305 52.037 0.004 0.000 0.636 249 A CB -0.287 18.716 19.000 0.005 0.000 0.815 249 A HN 1.059 nan 8.150 nan 0.000 0.449 250 E N 0.366 120.571 120.200 0.008 0.000 2.478 250 E HA 0.005 4.356 4.350 0.000 0.000 0.198 250 E C 0.489 177.093 176.600 0.007 0.000 1.046 250 E CA 0.041 56.447 56.400 0.010 0.000 0.870 250 E CB -0.552 29.154 29.700 0.010 0.000 0.818 250 E HN 0.612 nan 8.360 nan 0.000 0.527 251 L N 0.893 122.119 121.223 0.005 0.000 2.468 251 L HA 0.355 4.695 4.340 0.000 0.000 0.254 251 L C 1.365 178.238 176.870 0.005 0.000 1.171 251 L CA -0.338 54.504 54.840 0.004 0.000 0.809 251 L CB 0.458 42.518 42.059 0.001 0.000 1.155 251 L HN 0.008 nan 8.230 nan 0.000 0.473 252 G N 0.000 108.802 108.800 0.004 0.000 5.446 252 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 252 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 252 G CA 0.000 45.103 45.100 0.005 0.000 0.502 252 G HN 0.000 nan 8.290 nan 0.000 0.925