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 1t98_1_A DATA FIRST_RESID 8 DATA SEQUENCE VPELVAWARK NDFSISLPVD RLSFLLAVAT LNGERLDGEX SEGELVDAFR DATA SEQUENCE HVSDAFEQTS ETIGVRANNA INDXVRQRLL NRFTXXXXXX XXIYRLTPLG DATA SEQUENCE IGITDYYIRQ REFSTLRLSX QLSIVAGELK RAADAAEEGG DEFHWHRNVY DATA SEQUENCE APLKYSVAEI FDSIDLTQRL XDEQQQQVKD DIAQLLNKDW RAAISSCELL DATA SEQUENCE LSETSGTLRE LQDTLEAAGD KLQANLLRIQ DATXTHDDLH FVDRLVFDLQ DATA SEQUENCE SKLDRIISWG QQSIDLWIGY DRHV 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 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 176.121 176.094 0.045 0.000 1.182 8 V CA 0.000 62.317 62.300 0.028 0.000 1.235 8 V CB 0.000 31.838 31.823 0.024 0.000 1.184 9 P HA 0.365 nan 4.420 nan 0.000 0.256 9 P C 0.907 178.247 177.300 0.067 0.000 1.384 9 P CA 0.430 63.563 63.100 0.054 0.000 0.879 9 P CB 0.385 32.108 31.700 0.040 0.000 1.403 10 E N -0.242 120.001 120.200 0.072 0.000 2.400 10 E HA -0.001 4.349 4.350 -0.000 0.000 0.195 10 E C 1.718 178.414 176.600 0.159 0.000 1.012 10 E CA 0.101 56.556 56.400 0.090 0.000 0.875 10 E CB -0.157 29.579 29.700 0.059 0.000 0.859 10 E HN 0.251 nan 8.360 nan 0.000 0.498 11 L N 1.269 122.591 121.223 0.164 0.000 2.042 11 L HA -0.207 4.132 4.340 -0.000 0.000 0.210 11 L C 2.210 179.267 176.870 0.311 0.000 1.076 11 L CA 1.362 56.376 54.840 0.291 0.000 0.749 11 L CB -0.250 41.937 42.059 0.214 0.000 0.893 11 L HN -0.109 nan 8.230 nan 0.000 0.432 12 V N 0.309 120.329 119.914 0.178 0.000 2.343 12 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 12 V C 2.892 179.045 176.094 0.097 0.000 1.051 12 V CA 1.645 64.017 62.300 0.119 0.000 1.036 12 V CB -1.783 30.086 31.823 0.075 0.000 0.654 12 V HN 0.617 nan 8.190 nan 0.000 0.451 13 A N -0.389 122.497 122.820 0.111 0.000 1.877 13 A HA -0.276 4.044 4.320 -0.000 0.000 0.216 13 A C 1.963 179.616 177.584 0.114 0.000 1.186 13 A CA 2.001 54.091 52.037 0.088 0.000 0.620 13 A CB -0.969 18.084 19.000 0.088 0.000 0.822 13 A HN 0.735 nan 8.150 nan 0.000 0.443 14 W N 0.766 122.068 121.300 0.003 0.000 2.358 14 W HA -0.121 4.539 4.660 -0.001 0.000 0.303 14 W C 2.385 178.880 176.519 -0.040 0.000 1.208 14 W CA 2.080 59.427 57.345 0.002 0.000 1.274 14 W CB -0.355 29.142 29.460 0.063 0.000 1.138 14 W HN 0.344 nan 8.180 nan 0.000 0.515 15 A N 0.667 123.414 122.820 -0.121 0.000 1.898 15 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 15 A C 2.201 179.574 177.584 -0.352 0.000 1.181 15 A CA 1.473 53.331 52.037 -0.298 0.000 0.620 15 A CB -0.771 18.242 19.000 0.022 0.000 0.819 15 A HN 0.262 nan 8.150 nan 0.000 0.442 16 R N 0.018 120.410 120.500 -0.179 0.000 2.070 16 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 16 R C 1.788 177.956 176.300 -0.221 0.000 1.138 16 R CA 1.498 57.507 56.100 -0.151 0.000 0.936 16 R CB -0.386 29.874 30.300 -0.067 0.000 0.839 16 R HN 0.370 nan 8.270 nan 0.000 0.429 17 K N 0.426 120.702 120.400 -0.207 0.000 2.442 17 K HA -0.064 4.256 4.320 -0.000 0.000 0.198 17 K C 1.279 177.689 176.600 -0.316 0.000 1.044 17 K CA 0.640 56.812 56.287 -0.193 0.000 0.948 17 K CB -0.047 32.393 32.500 -0.100 0.000 0.762 17 K HN 0.269 nan 8.250 nan 0.000 0.472 18 N N 0.782 119.131 118.700 -0.586 0.000 2.205 18 N HA -0.078 4.662 4.740 -0.000 0.000 0.201 18 N C -0.514 174.523 175.510 -0.788 0.000 1.128 18 N CA 0.152 52.688 53.050 -0.857 0.000 0.867 18 N CB 0.501 38.009 38.487 -1.631 0.000 0.996 18 N HN 0.053 nan 8.380 nan 0.000 0.503 19 D N 0.512 120.594 120.400 -0.530 0.000 2.689 19 D HA -0.209 4.431 4.640 -0.000 0.000 0.237 19 D C -0.947 175.244 176.300 -0.181 0.000 1.148 19 D CA 0.359 54.192 54.000 -0.279 0.000 0.656 19 D CB -1.555 39.141 40.800 -0.174 0.000 1.050 19 D HN 0.016 nan 8.370 nan 0.000 0.426 20 F N 0.682 120.524 119.950 -0.181 0.000 2.471 20 F HA 0.498 5.025 4.527 0.001 0.000 0.353 20 F C 1.454 177.190 175.800 -0.108 0.000 1.113 20 F CA -0.086 57.813 58.000 -0.169 0.000 1.262 20 F CB 1.297 40.145 39.000 -0.253 0.000 1.146 20 F HN 0.155 nan 8.300 nan 0.000 0.578 21 S N 2.809 118.588 115.700 0.132 0.000 2.597 21 S HA 0.714 5.184 4.470 -0.000 0.000 0.274 21 S C -1.512 173.108 174.600 0.033 0.000 1.132 21 S CA -1.048 57.186 58.200 0.057 0.000 0.835 21 S CB 0.825 64.046 63.200 0.035 0.000 1.092 21 S HN 0.427 nan 8.310 nan 0.000 0.457 22 I N 1.850 122.433 120.570 0.021 0.000 2.466 22 I HA 0.576 4.746 4.170 -0.000 0.000 0.289 22 I C -0.468 175.662 176.117 0.021 0.000 1.026 22 I CA -0.531 60.780 61.300 0.018 0.000 1.078 22 I CB 2.129 40.137 38.000 0.013 0.000 1.249 22 I HN 0.701 nan 8.210 nan 0.000 0.429 23 S N 7.774 123.487 115.700 0.023 0.000 2.395 23 S HA 0.551 5.021 4.470 -0.000 0.000 0.207 23 S C -0.800 173.815 174.600 0.024 0.000 1.454 23 S CA -0.374 57.839 58.200 0.021 0.000 1.211 23 S CB 0.162 63.372 63.200 0.017 0.000 1.093 23 S HN 0.521 nan 8.310 nan 0.000 0.472 24 L N 5.424 126.663 121.223 0.027 0.000 2.495 24 L HA 0.426 4.766 4.340 -0.000 0.000 0.248 24 L C -2.328 174.555 176.870 0.021 0.000 1.229 24 L CA -1.627 53.230 54.840 0.028 0.000 0.942 24 L CB 1.406 43.486 42.059 0.036 0.000 1.242 24 L HN 0.422 nan 8.230 nan 0.000 0.484 25 P HA 0.037 nan 4.420 nan 0.000 0.272 25 P C 1.029 178.326 177.300 -0.005 0.000 1.240 25 P CA -0.356 62.749 63.100 0.008 0.000 0.791 25 P CB 1.249 32.946 31.700 -0.004 0.000 0.978 26 V N 1.328 121.258 119.914 0.027 0.000 2.278 26 V HA -0.294 3.826 4.120 -0.000 0.000 0.251 26 V C 1.762 177.845 176.094 -0.018 0.000 1.062 26 V CA 2.852 65.195 62.300 0.072 0.000 1.038 26 V CB -1.051 30.884 31.823 0.187 0.000 0.646 26 V HN 0.759 nan 8.190 nan 0.000 0.447 27 D N -0.794 119.440 120.400 -0.276 0.000 2.144 27 D HA -0.218 4.422 4.640 -0.000 0.000 0.199 27 D C 2.089 178.196 176.300 -0.321 0.000 0.984 27 D CA 1.199 54.728 54.000 -0.784 0.000 0.834 27 D CB -0.622 39.572 40.800 -1.011 0.000 0.955 27 D HN 0.383 nan 8.370 nan 0.000 0.465 28 R N -0.143 120.287 120.500 -0.116 0.000 2.090 28 R HA 0.038 4.378 4.340 -0.000 0.000 0.228 28 R C 2.377 178.731 176.300 0.090 0.000 1.110 28 R CA 0.213 56.343 56.100 0.051 0.000 0.973 28 R CB -1.165 29.167 30.300 0.053 0.000 0.869 28 R HN 0.272 nan 8.270 nan 0.000 0.440 29 L N 1.204 122.435 121.223 0.013 0.000 2.027 29 L HA -0.060 4.280 4.340 -0.000 0.000 0.206 29 L C 2.008 178.864 176.870 -0.022 0.000 1.074 29 L CA 1.686 56.511 54.840 -0.025 0.000 0.745 29 L CB -0.826 41.178 42.059 -0.091 0.000 0.898 29 L HN 0.031 nan 8.230 nan 0.000 0.433 30 S N -0.451 115.260 115.700 0.018 0.000 2.380 30 S HA -0.261 4.209 4.470 -0.000 0.000 0.229 30 S C 1.835 176.505 174.600 0.116 0.000 1.043 30 S CA 1.814 60.062 58.200 0.079 0.000 1.038 30 S CB -0.779 62.545 63.200 0.205 0.000 0.872 30 S HN 0.553 nan 8.310 nan 0.000 0.456 31 F N 1.928 121.851 119.950 -0.044 0.000 2.171 31 F HA 0.005 4.532 4.527 0.000 0.000 0.300 31 F C 1.883 177.687 175.800 0.007 0.000 1.090 31 F CA 0.835 58.830 58.000 -0.008 0.000 1.293 31 F CB -0.478 38.539 39.000 0.027 0.000 1.013 31 F HN 0.127 nan 8.300 nan 0.000 0.486 32 L N -0.532 120.603 121.223 -0.146 0.000 2.044 32 L HA -0.178 4.161 4.340 -0.000 0.000 0.205 32 L C 2.347 179.120 176.870 -0.161 0.000 1.075 32 L CA 1.198 55.890 54.840 -0.245 0.000 0.747 32 L CB -0.728 41.271 42.059 -0.099 0.000 0.903 32 L HN 0.163 nan 8.230 nan 0.000 0.435 33 L N 0.445 121.620 121.223 -0.080 0.000 2.013 33 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 33 L C 2.940 179.789 176.870 -0.035 0.000 1.073 33 L CA 2.118 56.934 54.840 -0.040 0.000 0.753 33 L CB -1.756 40.280 42.059 -0.038 0.000 0.890 33 L HN 0.282 nan 8.230 nan 0.000 0.432 34 A N -0.760 122.046 122.820 -0.024 0.000 1.869 34 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 34 A C 2.433 179.983 177.584 -0.057 0.000 1.203 34 A CA 2.503 54.543 52.037 0.006 0.000 0.638 34 A CB -1.165 17.892 19.000 0.095 0.000 0.831 34 A HN 0.228 nan 8.150 nan 0.000 0.450 35 V N -0.093 119.700 119.914 -0.202 0.000 2.252 35 V HA -0.325 3.795 4.120 -0.000 0.000 0.249 35 V C 3.082 179.113 176.094 -0.105 0.000 1.056 35 V CA 2.274 64.442 62.300 -0.220 0.000 1.022 35 V CB -1.463 30.111 31.823 -0.416 0.000 0.641 35 V HN 0.687 nan 8.190 nan 0.000 0.445 36 A N 0.484 123.250 122.820 -0.089 0.000 1.958 36 A HA -0.321 3.999 4.320 -0.000 0.000 0.221 36 A C 2.468 180.046 177.584 -0.010 0.000 1.178 36 A CA 3.016 55.034 52.037 -0.033 0.000 0.642 36 A CB -1.026 17.968 19.000 -0.011 0.000 0.816 36 A HN 0.698 nan 8.150 nan 0.000 0.453 37 T N -2.454 112.096 114.554 -0.006 0.000 3.043 37 T HA 0.126 4.476 4.350 -0.000 0.000 0.263 37 T C 1.775 176.483 174.700 0.014 0.000 1.094 37 T CA 0.852 62.958 62.100 0.010 0.000 1.127 37 T CB -0.434 68.446 68.868 0.019 0.000 0.905 37 T HN 0.322 nan 8.240 nan 0.000 0.490 38 L N 1.560 122.789 121.223 0.010 0.000 1.955 38 L HA -0.132 4.208 4.340 -0.000 0.000 0.213 38 L C 3.119 179.998 176.870 0.015 0.000 1.072 38 L CA 1.988 56.838 54.840 0.017 0.000 0.755 38 L CB -1.021 41.045 42.059 0.012 0.000 0.888 38 L HN 0.401 nan 8.230 nan 0.000 0.432 39 N N 0.548 119.253 118.700 0.008 0.000 2.060 39 N HA -0.197 4.543 4.740 -0.000 0.000 0.195 39 N C 1.714 177.232 175.510 0.013 0.000 1.028 39 N CA 2.102 55.160 53.050 0.013 0.000 0.861 39 N CB -0.125 38.368 38.487 0.010 0.000 1.029 39 N HN 0.390 nan 8.380 nan 0.000 0.428 40 G N -0.298 108.508 108.800 0.011 0.000 2.448 40 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.218 40 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.218 40 G C 0.315 175.221 174.900 0.010 0.000 1.135 40 G CA 0.216 45.321 45.100 0.009 0.000 0.784 40 G HN 0.399 nan 8.290 nan 0.000 0.543 41 E N -0.041 120.167 120.200 0.012 0.000 2.400 41 E HA 0.468 4.818 4.350 -0.000 0.000 0.232 41 E C -0.386 176.224 176.600 0.016 0.000 0.988 41 E CA -0.388 56.020 56.400 0.013 0.000 0.823 41 E CB 0.948 30.657 29.700 0.015 0.000 1.246 41 E HN 0.237 nan 8.360 nan 0.000 0.441 42 R N 3.132 123.640 120.500 0.014 0.000 2.515 42 R HA 0.347 4.687 4.340 -0.000 0.000 0.291 42 R C -1.089 175.218 176.300 0.012 0.000 1.046 42 R CA -0.447 55.663 56.100 0.016 0.000 0.914 42 R CB 0.801 31.111 30.300 0.016 0.000 1.191 42 R HN 0.388 nan 8.270 nan 0.000 0.435 43 L N 1.499 122.730 121.223 0.013 0.000 2.467 43 L HA 0.343 4.683 4.340 -0.000 0.000 0.193 43 L C -0.077 176.798 176.870 0.008 0.000 1.324 43 L CA 0.243 55.089 54.840 0.010 0.000 2.976 43 L CB 0.153 42.219 42.059 0.012 0.000 2.863 43 L HN 0.668 nan 8.230 nan 0.000 1.094 44 D N -0.181 120.224 120.400 0.008 0.000 2.264 44 D HA 0.478 5.118 4.640 -0.000 0.000 0.250 44 D C -0.078 176.227 176.300 0.009 0.000 1.113 44 D CA 1.262 55.266 54.000 0.006 0.000 0.871 44 D CB 0.887 41.690 40.800 0.005 0.000 1.167 44 D HN 0.677 nan 8.370 nan 0.000 0.447 45 G N 2.168 110.971 108.800 0.005 0.000 2.541 45 G HA2 -0.028 3.931 3.960 -0.000 0.000 0.686 45 G HA3 -0.028 3.931 3.960 -0.000 0.000 0.686 45 G C -0.488 174.418 174.900 0.012 0.000 1.286 45 G CA -0.800 44.305 45.100 0.008 0.000 0.894 45 G HN 0.430 nan 8.290 nan 0.000 0.575 49 E N 0.476 120.841 120.200 0.275 0.000 2.268 49 E HA 0.003 4.353 4.350 -0.000 0.000 0.195 49 E C 1.826 178.480 176.600 0.091 0.000 0.995 49 E CA 1.337 57.874 56.400 0.230 0.000 0.836 49 E CB -0.746 29.128 29.700 0.290 0.000 0.763 49 E HN 0.738 nan 8.360 nan 0.000 0.491 50 G N 0.946 109.798 108.800 0.086 0.000 2.414 50 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.215 50 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.215 50 G C 1.243 176.169 174.900 0.044 0.000 1.188 50 G CA 0.746 45.878 45.100 0.053 0.000 0.783 50 G HN 0.281 nan 8.290 nan 0.000 0.537 51 E N -0.046 120.186 120.200 0.053 0.000 2.097 51 E HA -0.136 4.214 4.350 -0.000 0.000 0.196 51 E C 2.453 179.082 176.600 0.047 0.000 1.000 51 E CA 0.766 57.193 56.400 0.044 0.000 0.804 51 E CB -0.198 29.533 29.700 0.051 0.000 0.740 51 E HN 0.263 nan 8.360 nan 0.000 0.454 52 L N 0.241 121.493 121.223 0.049 0.000 2.201 52 L HA -0.132 4.208 4.340 -0.000 0.000 0.212 52 L C 2.199 179.166 176.870 0.162 0.000 1.105 52 L CA 1.005 55.894 54.840 0.081 0.000 0.775 52 L CB -0.182 41.850 42.059 -0.045 0.000 0.913 52 L HN 0.007 nan 8.230 nan 0.000 0.440 53 V N -0.749 119.204 119.914 0.065 0.000 2.488 53 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 53 V C 2.005 178.131 176.094 0.054 0.000 1.046 53 V CA 1.527 63.853 62.300 0.044 0.000 1.053 53 V CB -0.534 31.286 31.823 -0.005 0.000 0.679 53 V HN 0.429 nan 8.190 nan 0.000 0.458 54 D N 0.828 121.228 120.400 0.001 0.000 2.144 54 D HA -0.131 4.509 4.640 -0.000 0.000 0.199 54 D C 2.256 178.415 176.300 -0.234 0.000 0.984 54 D CA 1.533 55.465 54.000 -0.113 0.000 0.834 54 D CB -0.125 40.617 40.800 -0.096 0.000 0.955 54 D HN 0.447 nan 8.370 nan 0.000 0.465 55 A N 1.229 124.028 122.820 -0.035 0.000 1.873 55 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 55 A C 2.104 179.781 177.584 0.155 0.000 1.193 55 A CA 1.255 53.337 52.037 0.075 0.000 0.629 55 A CB -1.174 17.959 19.000 0.221 0.000 0.826 55 A HN 0.227 nan 8.150 nan 0.000 0.447 56 F N 0.352 120.333 119.950 0.051 0.000 2.126 56 F HA -0.183 4.344 4.527 -0.001 0.000 0.299 56 F C 2.359 178.074 175.800 -0.142 0.000 1.096 56 F CA 1.977 59.852 58.000 -0.208 0.000 1.255 56 F CB -0.293 38.423 39.000 -0.473 0.000 0.997 56 F HN 0.155 nan 8.300 nan 0.000 0.479 57 R N -0.635 119.837 120.500 -0.047 0.000 2.112 57 R HA -0.249 4.091 4.340 -0.000 0.000 0.242 57 R C 2.225 178.500 176.300 -0.041 0.000 1.137 57 R CA 2.441 58.494 56.100 -0.077 0.000 0.944 57 R CB -0.741 29.512 30.300 -0.078 0.000 0.857 57 R HN 0.518 nan 8.270 nan 0.000 0.435 58 H N -1.377 117.676 119.070 -0.029 0.000 2.389 58 H HA -0.106 4.449 4.556 -0.001 0.000 0.299 58 H C 2.159 177.471 175.328 -0.027 0.000 1.081 58 H CA 1.127 57.167 56.048 -0.013 0.000 1.345 58 H CB -0.011 29.766 29.762 0.025 0.000 1.393 58 H HN 0.175 nan 8.280 nan 0.000 0.520 59 V N -0.439 119.500 119.914 0.042 0.000 2.515 59 V HA -0.214 3.906 4.120 -0.000 0.000 0.250 59 V C 2.305 178.358 176.094 -0.067 0.000 1.058 59 V CA 2.135 64.447 62.300 0.020 0.000 1.064 59 V CB -0.172 31.628 31.823 -0.038 0.000 0.675 59 V HN 0.340 nan 8.190 nan 0.000 0.461 60 S N -0.055 115.440 115.700 -0.341 0.000 2.355 60 S HA -0.212 4.258 4.470 -0.000 0.000 0.222 60 S C 1.744 176.317 174.600 -0.045 0.000 1.031 60 S CA 1.834 59.863 58.200 -0.285 0.000 0.993 60 S CB -0.677 62.279 63.200 -0.408 0.000 0.859 60 S HN 0.774 nan 8.310 nan 0.000 0.453 61 D N 1.573 121.967 120.400 -0.010 0.000 2.106 61 D HA -0.059 4.581 4.640 -0.000 0.000 0.191 61 D C 2.165 178.482 176.300 0.028 0.000 0.997 61 D CA 1.632 55.647 54.000 0.025 0.000 0.834 61 D CB -0.709 40.121 40.800 0.050 0.000 0.956 61 D HN 0.502 nan 8.370 nan 0.000 0.448 62 A N -0.662 122.186 122.820 0.047 0.000 2.121 62 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 62 A C 1.517 179.047 177.584 -0.089 0.000 1.154 62 A CA 0.603 52.631 52.037 -0.015 0.000 0.679 62 A CB -0.619 18.374 19.000 -0.012 0.000 0.795 62 A HN 0.199 nan 8.150 nan 0.000 0.458 63 F N -0.080 119.826 119.950 -0.073 0.000 2.645 63 F HA 0.224 4.751 4.527 -0.001 0.000 0.300 63 F C 0.331 176.098 175.800 -0.056 0.000 1.115 63 F CA -0.072 57.888 58.000 -0.067 0.000 1.355 63 F CB -0.187 38.759 39.000 -0.090 0.000 1.026 63 F HN 0.234 nan 8.300 nan 0.000 0.536 64 E N 0.842 121.079 120.200 0.061 0.000 2.165 64 E HA -0.291 4.059 4.350 -0.000 0.000 0.203 64 E C 0.091 176.717 176.600 0.043 0.000 1.335 64 E CA 0.296 56.716 56.400 0.032 0.000 0.708 64 E CB -1.003 28.703 29.700 0.010 0.000 1.105 64 E HN 0.564 nan 8.360 nan 0.000 0.346 65 Q N -0.346 119.478 119.800 0.040 0.000 2.221 65 Q HA 0.277 4.617 4.340 -0.000 0.000 0.242 65 Q C -0.176 175.831 176.000 0.011 0.000 0.940 65 Q CA -0.518 55.296 55.803 0.019 0.000 0.896 65 Q CB 1.162 29.889 28.738 -0.019 0.000 1.226 65 Q HN 0.102 nan 8.270 nan 0.000 0.463 66 T N 1.128 115.691 114.554 0.014 0.000 2.831 66 T HA -0.055 4.294 4.350 -0.000 0.000 0.291 66 T C 1.248 175.960 174.700 0.020 0.000 0.981 66 T CA 0.373 62.483 62.100 0.016 0.000 1.174 66 T CB 0.441 69.318 68.868 0.016 0.000 0.929 66 T HN 0.759 nan 8.240 nan 0.000 0.532 67 S N 2.750 118.460 115.700 0.018 0.000 2.436 67 S HA -0.069 4.400 4.470 -0.000 0.000 0.228 67 S C 1.585 176.200 174.600 0.024 0.000 1.014 67 S CA 0.231 58.444 58.200 0.022 0.000 0.950 67 S CB -0.066 63.145 63.200 0.019 0.000 0.784 67 S HN 0.717 nan 8.310 nan 0.000 0.504 68 E N 1.372 121.584 120.200 0.019 0.000 2.150 68 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 68 E C 1.718 178.327 176.600 0.016 0.000 0.985 68 E CA 1.625 58.034 56.400 0.015 0.000 0.814 68 E CB -0.548 29.158 29.700 0.011 0.000 0.752 68 E HN 0.826 nan 8.360 nan 0.000 0.466 69 T N 0.296 114.862 114.554 0.020 0.000 3.100 69 T HA 0.137 4.487 4.350 -0.000 0.000 0.253 69 T C 2.030 176.749 174.700 0.030 0.000 1.118 69 T CA -0.139 61.971 62.100 0.018 0.000 1.058 69 T CB -0.118 68.761 68.868 0.017 0.000 0.953 69 T HN 0.039 nan 8.240 nan 0.000 0.515 70 I N 2.249 122.854 120.570 0.058 0.000 2.143 70 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 70 I C 2.937 179.082 176.117 0.047 0.000 1.068 70 I CA 1.725 63.096 61.300 0.119 0.000 1.326 70 I CB -0.947 37.121 38.000 0.114 0.000 1.028 70 I HN 0.403 nan 8.210 nan 0.000 0.412 71 G N 0.373 109.173 108.800 0.000 0.000 2.476 71 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 71 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 71 G C 1.649 176.485 174.900 -0.108 0.000 1.164 71 G CA 1.291 46.362 45.100 -0.049 0.000 0.768 71 G HN 0.293 nan 8.290 nan 0.000 0.560 72 V N 0.623 120.487 119.914 -0.082 0.000 2.270 72 V HA -0.144 3.976 4.120 -0.000 0.000 0.245 72 V C 2.870 178.864 176.094 -0.166 0.000 1.043 72 V CA 2.121 64.362 62.300 -0.098 0.000 1.014 72 V CB -0.573 31.216 31.823 -0.057 0.000 0.645 72 V HN 0.288 nan 8.190 nan 0.000 0.447 73 R N 0.188 120.595 120.500 -0.154 0.000 2.152 73 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 73 R C 2.359 178.248 176.300 -0.685 0.000 1.117 73 R CA 1.321 57.292 56.100 -0.215 0.000 0.981 73 R CB -0.541 29.771 30.300 0.021 0.000 0.870 73 R HN 0.563 nan 8.270 nan 0.000 0.451 74 A N 1.225 123.455 122.820 -0.983 0.000 1.873 74 A HA -0.172 4.147 4.320 -0.000 0.000 0.215 74 A C 1.717 178.867 177.584 -0.724 0.000 1.186 74 A CA 1.505 52.651 52.037 -1.485 0.000 0.616 74 A CB -0.584 17.837 19.000 -0.966 0.000 0.823 74 A HN 0.385 nan 8.150 nan 0.000 0.442 75 N N 0.165 118.622 118.700 -0.405 0.000 2.104 75 N HA -0.173 4.567 4.740 -0.000 0.000 0.190 75 N C 1.511 176.900 175.510 -0.202 0.000 1.024 75 N CA 1.254 54.166 53.050 -0.230 0.000 0.853 75 N CB -0.200 38.204 38.487 -0.138 0.000 1.008 75 N HN 0.492 nan 8.380 nan 0.000 0.424 76 N N 1.337 119.905 118.700 -0.221 0.000 2.043 76 N HA -0.152 4.588 4.740 -0.000 0.000 0.193 76 N C 1.823 177.232 175.510 -0.169 0.000 1.037 76 N CA 1.287 54.239 53.050 -0.163 0.000 0.851 76 N CB -0.562 37.842 38.487 -0.139 0.000 1.027 76 N HN 0.223 nan 8.380 nan 0.000 0.422 77 A N 1.696 124.342 122.820 -0.291 0.000 1.851 77 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 77 A C 2.423 179.980 177.584 -0.046 0.000 1.195 77 A CA 1.298 53.210 52.037 -0.208 0.000 0.622 77 A CB -0.947 17.781 19.000 -0.453 0.000 0.831 77 A HN 0.211 nan 8.150 nan 0.000 0.444 78 I N 0.158 120.666 120.570 -0.104 0.000 2.151 78 I HA -0.327 3.843 4.170 -0.000 0.000 0.243 78 I C 2.259 178.367 176.117 -0.015 0.000 1.080 78 I CA 1.553 62.841 61.300 -0.020 0.000 1.339 78 I CB -0.511 37.388 38.000 -0.168 0.000 1.039 78 I HN 0.300 nan 8.210 nan 0.000 0.409 79 N N 0.581 119.260 118.700 -0.034 0.000 2.104 79 N HA -0.158 4.582 4.740 -0.000 0.000 0.190 79 N C 0.786 176.302 175.510 0.009 0.000 1.024 79 N CA 1.038 54.087 53.050 -0.001 0.000 0.853 79 N CB -0.553 37.921 38.487 -0.022 0.000 1.008 79 N HN 0.467 nan 8.380 nan 0.000 0.424 83 R N 1.211 121.723 120.500 0.020 0.000 2.133 83 R HA -0.246 4.094 4.340 -0.000 0.000 0.245 83 R C 2.031 178.347 176.300 0.026 0.000 1.137 83 R CA 2.814 58.925 56.100 0.019 0.000 0.947 83 R CB -0.419 29.890 30.300 0.015 0.000 0.865 83 R HN 0.653 nan 8.270 nan 0.000 0.437 84 Q N -0.541 119.274 119.800 0.024 0.000 2.472 84 Q HA 0.050 4.390 4.340 -0.000 0.000 0.208 84 Q C -0.124 175.882 176.000 0.010 0.000 0.958 84 Q CA 0.683 56.500 55.803 0.023 0.000 0.932 84 Q CB 0.378 29.130 28.738 0.022 0.000 1.007 84 Q HN 0.307 nan 8.270 nan 0.000 0.508 85 R N -1.740 118.766 120.500 0.009 0.000 3.862 85 R HA -0.157 4.183 4.340 -0.000 0.000 0.398 85 R C 0.513 176.813 176.300 -0.001 0.000 1.110 85 R CA 0.282 56.382 56.100 -0.001 0.000 1.010 85 R CB -1.837 28.453 30.300 -0.017 0.000 1.613 85 R HN 0.200 nan 8.270 nan 0.000 0.530 86 L N -0.190 121.036 121.223 0.005 0.000 2.291 86 L HA 0.098 4.438 4.340 -0.000 0.000 0.214 86 L C 0.711 177.588 176.870 0.012 0.000 1.120 86 L CA 1.431 56.274 54.840 0.004 0.000 0.799 86 L CB -0.508 41.549 42.059 -0.003 0.000 0.925 86 L HN 0.125 nan 8.230 nan 0.000 0.446 87 L N -0.881 120.355 121.223 0.023 0.000 2.455 87 L HA 0.357 4.697 4.340 -0.000 0.000 0.264 87 L C -0.474 176.419 176.870 0.038 0.000 0.968 87 L CA -0.460 54.414 54.840 0.056 0.000 0.827 87 L CB 1.946 44.049 42.059 0.074 0.000 1.317 87 L HN 0.014 nan 8.230 nan 0.000 0.407 88 N N 2.064 120.773 118.700 0.014 0.000 2.408 88 N HA 0.528 5.268 4.740 -0.000 0.000 0.280 88 N C -0.801 174.516 175.510 -0.322 0.000 1.002 88 N CA -0.752 52.171 53.050 -0.211 0.000 0.907 88 N CB 1.637 39.936 38.487 -0.313 0.000 1.161 88 N HN 0.392 nan 8.380 nan 0.000 0.488 89 R N 2.786 123.024 120.500 -0.436 0.000 2.297 89 R HA 0.355 4.695 4.340 -0.000 0.000 0.308 89 R C -1.375 174.465 176.300 -0.767 0.000 1.029 89 R CA -0.151 55.578 56.100 -0.618 0.000 0.929 89 R CB 0.424 30.493 30.300 -0.385 0.000 1.046 89 R HN 0.382 nan 8.270 nan 0.000 0.461 90 F N 1.961 121.718 119.950 -0.320 0.000 2.507 90 F HA 0.330 4.857 4.527 0.000 0.000 0.325 90 F C 0.586 176.273 175.800 -0.189 0.000 1.116 90 F CA -0.596 57.291 58.000 -0.188 0.000 0.930 90 F CB 2.269 41.190 39.000 -0.131 0.000 1.146 90 F HN 0.460 nan 8.300 nan 0.000 0.447 101 Y N 1.999 122.400 120.300 0.168 0.000 2.406 101 Y HA 0.664 5.214 4.550 -0.001 0.000 0.340 101 Y C -0.266 175.724 175.900 0.151 0.000 0.975 101 Y CA -0.538 57.645 58.100 0.139 0.000 1.056 101 Y CB 1.650 40.148 38.460 0.063 0.000 1.210 101 Y HN -0.134 nan 8.280 nan 0.000 0.448 102 R N 2.417 123.114 120.500 0.329 0.000 2.628 102 R HA 0.448 4.788 4.340 -0.000 0.000 0.288 102 R C -1.592 174.808 176.300 0.166 0.000 0.980 102 R CA -1.295 54.949 56.100 0.241 0.000 0.891 102 R CB 2.107 32.581 30.300 0.291 0.000 1.188 102 R HN 0.447 nan 8.270 nan 0.000 0.450 103 L N 3.031 124.315 121.223 0.103 0.000 2.513 103 L HA 0.061 4.401 4.340 -0.000 0.000 0.272 103 L C 0.746 177.655 176.870 0.064 0.000 1.187 103 L CA 0.714 55.589 54.840 0.059 0.000 0.895 103 L CB 0.730 42.808 42.059 0.031 0.000 1.147 103 L HN 0.756 nan 8.230 nan 0.000 0.483 104 T N 2.670 117.255 114.554 0.050 0.000 2.754 104 T HA 0.313 4.663 4.350 -0.000 0.000 0.286 104 T C -1.702 173.019 174.700 0.036 0.000 0.997 104 T CA -1.351 60.777 62.100 0.046 0.000 0.982 104 T CB 0.373 69.258 68.868 0.029 0.000 1.027 104 T HN 0.467 nan 8.240 nan 0.000 0.529 105 P HA -0.076 nan 4.420 nan 0.000 0.216 105 P C 1.725 179.037 177.300 0.020 0.000 1.153 105 P CA 0.471 63.587 63.100 0.026 0.000 0.858 105 P CB -0.102 31.613 31.700 0.025 0.000 0.789 106 L N -0.227 121.003 121.223 0.011 0.000 1.994 106 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 106 L C 2.401 179.282 176.870 0.018 0.000 1.071 106 L CA 2.528 57.371 54.840 0.004 0.000 0.745 106 L CB -1.683 40.368 42.059 -0.014 0.000 0.892 106 L HN -0.025 nan 8.230 nan 0.000 0.431 107 G N -0.034 108.776 108.800 0.018 0.000 2.505 107 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.220 107 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.220 107 G C 1.656 176.577 174.900 0.034 0.000 1.145 107 G CA 1.375 46.487 45.100 0.021 0.000 0.761 107 G HN 0.475 nan 8.290 nan 0.000 0.571 108 I N 1.002 121.592 120.570 0.033 0.000 2.252 108 I HA -0.081 4.089 4.170 -0.000 0.000 0.245 108 I C 3.069 179.216 176.117 0.051 0.000 1.102 108 I CA 1.143 62.466 61.300 0.038 0.000 1.385 108 I CB -0.680 37.340 38.000 0.032 0.000 1.064 108 I HN 0.290 nan 8.210 nan 0.000 0.414 109 G N 1.374 110.201 108.800 0.045 0.000 2.453 109 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.215 109 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.215 109 G C 1.698 176.646 174.900 0.080 0.000 1.201 109 G CA 0.588 45.717 45.100 0.049 0.000 0.784 109 G HN 0.274 nan 8.290 nan 0.000 0.545 110 I N 0.464 121.083 120.570 0.082 0.000 2.151 110 I HA -0.235 3.935 4.170 -0.000 0.000 0.243 110 I C 3.022 179.293 176.117 0.257 0.000 1.080 110 I CA 1.707 63.093 61.300 0.143 0.000 1.339 110 I CB -0.453 37.626 38.000 0.132 0.000 1.039 110 I HN 0.147 nan 8.210 nan 0.000 0.409 111 T N -0.057 114.612 114.554 0.190 0.000 2.708 111 T HA -0.185 4.165 4.350 -0.000 0.000 0.266 111 T C 1.522 176.334 174.700 0.187 0.000 1.037 111 T CA 1.658 63.877 62.100 0.198 0.000 1.146 111 T CB -0.235 68.689 68.868 0.093 0.000 0.865 111 T HN 0.298 nan 8.240 nan 0.000 0.435 112 D N -0.080 120.391 120.400 0.119 0.000 2.144 112 D HA -0.085 4.555 4.640 -0.000 0.000 0.199 112 D C 1.627 177.959 176.300 0.053 0.000 0.984 112 D CA 0.780 54.823 54.000 0.070 0.000 0.834 112 D CB -0.473 40.354 40.800 0.045 0.000 0.955 112 D HN 0.453 nan 8.370 nan 0.000 0.465 113 Y N 0.443 120.714 120.300 -0.049 0.000 2.139 113 Y HA -0.348 4.202 4.550 0.001 0.000 0.282 113 Y C 1.723 177.497 175.900 -0.210 0.000 1.179 113 Y CA 1.746 59.738 58.100 -0.181 0.000 1.161 113 Y CB -0.553 37.709 38.460 -0.330 0.000 0.970 113 Y HN 0.048 nan 8.280 nan 0.000 0.511 114 Y N -1.733 118.508 120.300 -0.098 0.000 2.490 114 Y HA 0.094 4.644 4.550 -0.001 0.000 0.285 114 Y C 2.109 177.941 175.900 -0.114 0.000 1.117 114 Y CA 0.929 58.941 58.100 -0.147 0.000 1.262 114 Y CB 0.146 38.615 38.460 0.015 0.000 1.043 114 Y HN 0.118 nan 8.280 nan 0.000 0.553 115 I N -1.137 119.475 120.570 0.070 0.000 3.971 115 I HA 0.052 4.222 4.170 -0.000 0.000 0.303 115 I C 0.817 176.931 176.117 -0.004 0.000 1.233 115 I CA -0.123 61.204 61.300 0.046 0.000 1.346 115 I CB 0.449 38.489 38.000 0.068 0.000 1.273 115 I HN -0.121 nan 8.210 nan 0.000 0.448 116 R N 2.105 122.591 120.500 -0.023 0.000 2.441 116 R HA 0.272 4.612 4.340 -0.000 0.000 0.284 116 R C -0.459 175.796 176.300 -0.074 0.000 1.070 116 R CA -0.414 55.662 56.100 -0.040 0.000 1.047 116 R CB 0.509 30.790 30.300 -0.032 0.000 1.016 116 R HN 0.125 nan 8.270 nan 0.000 0.477 117 Q N 2.144 121.900 119.800 -0.073 0.000 2.349 117 Q HA -0.015 4.324 4.340 -0.000 0.000 0.287 117 Q C -0.542 175.364 176.000 -0.157 0.000 1.044 117 Q CA 0.562 56.308 55.803 -0.095 0.000 0.918 117 Q CB 0.585 29.276 28.738 -0.079 0.000 1.242 117 Q HN 0.400 nan 8.270 nan 0.000 0.405 118 R N 2.174 122.555 120.500 -0.198 0.000 2.196 118 R HA 0.163 4.503 4.340 -0.000 0.000 0.340 118 R C -0.741 175.251 176.300 -0.515 0.000 1.043 118 R CA -0.018 55.850 56.100 -0.387 0.000 0.883 118 R CB 0.726 30.834 30.300 -0.320 0.000 1.078 118 R HN 0.485 nan 8.270 nan 0.000 0.462 119 E N 3.016 122.870 120.200 -0.577 0.000 2.155 119 E HA 0.188 4.538 4.350 -0.000 0.000 0.264 119 E C -0.788 175.494 176.600 -0.531 0.000 0.886 119 E CA -0.342 55.808 56.400 -0.415 0.000 0.752 119 E CB 0.940 30.517 29.700 -0.204 0.000 1.133 119 E HN 0.433 nan 8.360 nan 0.000 0.414 120 F N 1.375 121.313 119.950 -0.019 0.000 2.983 120 F HA 0.131 4.659 4.527 0.002 0.000 0.307 120 F C 0.962 176.749 175.800 -0.021 0.000 1.218 120 F CA -0.574 57.413 58.000 -0.022 0.000 1.323 120 F CB 0.489 39.469 39.000 -0.033 0.000 0.989 120 F HN 0.206 nan 8.300 nan 0.000 0.509 121 S N -0.144 115.602 115.700 0.076 0.000 2.516 121 S HA 0.012 4.482 4.470 -0.000 0.000 0.282 121 S C 1.458 176.087 174.600 0.050 0.000 1.286 121 S CA -0.155 58.075 58.200 0.051 0.000 1.066 121 S CB 0.758 63.968 63.200 0.016 0.000 0.884 121 S HN 0.416 nan 8.310 nan 0.000 0.491 122 T N 5.574 120.153 114.554 0.041 0.000 2.833 122 T HA -0.111 4.239 4.350 -0.000 0.000 0.269 122 T C 1.572 176.284 174.700 0.021 0.000 1.054 122 T CA 1.428 63.545 62.100 0.028 0.000 1.135 122 T CB -0.309 68.569 68.868 0.017 0.000 0.869 122 T HN 0.587 nan 8.240 nan 0.000 0.466 123 L N 1.007 122.241 121.223 0.017 0.000 2.131 123 L HA 0.201 4.541 4.340 -0.000 0.000 0.206 123 L C 2.527 179.404 176.870 0.012 0.000 1.087 123 L CA 1.377 56.224 54.840 0.012 0.000 0.767 123 L CB -0.488 41.577 42.059 0.009 0.000 0.917 123 L HN 0.020 nan 8.230 nan 0.000 0.441 124 R N -0.537 119.970 120.500 0.012 0.000 2.112 124 R HA -0.261 4.079 4.340 -0.000 0.000 0.242 124 R C 2.273 178.584 176.300 0.018 0.000 1.137 124 R CA 2.471 58.577 56.100 0.010 0.000 0.944 124 R CB -0.770 29.532 30.300 0.004 0.000 0.857 124 R HN 0.404 nan 8.270 nan 0.000 0.435 125 L N 0.899 122.136 121.223 0.025 0.000 2.046 125 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 125 L C 1.228 178.113 176.870 0.025 0.000 1.077 125 L CA 1.564 56.421 54.840 0.029 0.000 0.747 125 L CB -0.615 41.462 42.059 0.031 0.000 0.896 125 L HN 0.071 nan 8.230 nan 0.000 0.432 129 L N 0.895 122.150 121.223 0.054 0.000 2.141 129 L HA -0.091 4.249 4.340 -0.000 0.000 0.209 129 L C 2.403 179.303 176.870 0.049 0.000 1.094 129 L CA 1.727 56.604 54.840 0.063 0.000 0.763 129 L CB -0.286 41.797 42.059 0.040 0.000 0.908 129 L HN 0.227 nan 8.230 nan 0.000 0.437 130 S N 0.572 116.292 115.700 0.032 0.000 2.357 130 S HA -0.159 4.311 4.470 -0.000 0.000 0.221 130 S C 2.025 176.635 174.600 0.017 0.000 1.031 130 S CA 1.171 59.383 58.200 0.021 0.000 0.982 130 S CB -0.224 62.984 63.200 0.014 0.000 0.853 130 S HN 0.494 nan 8.310 nan 0.000 0.458 131 I N 0.097 120.677 120.570 0.016 0.000 2.546 131 I HA 0.057 4.227 4.170 -0.000 0.000 0.255 131 I C 2.160 178.276 176.117 -0.001 0.000 1.163 131 I CA 1.161 62.463 61.300 0.005 0.000 1.457 131 I CB -0.354 37.646 38.000 0.001 0.000 1.092 131 I HN 0.278 nan 8.210 nan 0.000 0.434 132 V N 1.727 121.651 119.914 0.015 0.000 2.515 132 V HA -0.137 3.983 4.120 -0.000 0.000 0.250 132 V C 2.803 178.904 176.094 0.012 0.000 1.058 132 V CA 1.787 64.090 62.300 0.006 0.000 1.064 132 V CB -0.524 31.339 31.823 0.066 0.000 0.675 132 V HN 0.589 nan 8.190 nan 0.000 0.461 133 A N 0.156 122.993 122.820 0.029 0.000 1.877 133 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 133 A C 2.359 179.944 177.584 0.001 0.000 1.186 133 A CA 1.951 54.001 52.037 0.022 0.000 0.620 133 A CB -1.405 17.609 19.000 0.023 0.000 0.822 133 A HN 0.627 nan 8.150 nan 0.000 0.443 134 G N -0.788 108.009 108.800 -0.005 0.000 2.402 134 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.216 134 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.216 134 G C 1.402 176.285 174.900 -0.028 0.000 1.162 134 G CA 1.064 46.156 45.100 -0.014 0.000 0.777 134 G HN 0.413 nan 8.290 nan 0.000 0.539 135 E N 0.032 120.209 120.200 -0.038 0.000 2.110 135 E HA -0.047 4.303 4.350 -0.000 0.000 0.193 135 E C 2.470 179.028 176.600 -0.070 0.000 0.988 135 E CA 0.352 56.716 56.400 -0.060 0.000 0.804 135 E CB -0.417 29.237 29.700 -0.077 0.000 0.745 135 E HN 0.317 nan 8.360 nan 0.000 0.458 136 L N 0.950 122.138 121.223 -0.059 0.000 2.109 136 L HA -0.077 4.263 4.340 -0.000 0.000 0.207 136 L C 2.205 179.054 176.870 -0.036 0.000 1.086 136 L CA 1.573 56.382 54.840 -0.051 0.000 0.760 136 L CB -0.391 41.654 42.059 -0.024 0.000 0.910 136 L HN 0.031 nan 8.230 nan 0.000 0.437 137 K N -0.869 119.514 120.400 -0.027 0.000 2.062 137 K HA -0.135 4.185 4.320 -0.000 0.000 0.205 137 K C 2.259 178.839 176.600 -0.033 0.000 1.051 137 K CA 1.035 57.309 56.287 -0.022 0.000 0.941 137 K CB -0.004 32.487 32.500 -0.014 0.000 0.719 137 K HN 0.191 nan 8.250 nan 0.000 0.440 138 R N -0.088 120.387 120.500 -0.042 0.000 2.092 138 R HA -0.039 4.301 4.340 -0.000 0.000 0.231 138 R C 2.329 178.583 176.300 -0.077 0.000 1.119 138 R CA 1.122 57.190 56.100 -0.052 0.000 0.970 138 R CB -0.214 30.055 30.300 -0.052 0.000 0.864 138 R HN 0.247 nan 8.270 nan 0.000 0.440 139 A N 0.936 123.704 122.820 -0.086 0.000 1.969 139 A HA -0.032 4.288 4.320 -0.000 0.000 0.218 139 A C 2.265 179.790 177.584 -0.098 0.000 1.169 139 A CA 1.481 53.451 52.037 -0.112 0.000 0.635 139 A CB -0.334 18.602 19.000 -0.107 0.000 0.810 139 A HN 0.377 nan 8.150 nan 0.000 0.445 140 A N 0.023 122.806 122.820 -0.061 0.000 1.929 140 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 140 A C 1.738 179.296 177.584 -0.043 0.000 1.176 140 A CA 1.669 53.684 52.037 -0.037 0.000 0.628 140 A CB -0.445 18.546 19.000 -0.016 0.000 0.816 140 A HN 0.413 nan 8.150 nan 0.000 0.444 141 D N 0.363 120.735 120.400 -0.046 0.000 2.097 141 D HA -0.070 4.570 4.640 -0.000 0.000 0.195 141 D C 2.248 178.512 176.300 -0.060 0.000 0.989 141 D CA 1.623 55.599 54.000 -0.040 0.000 0.827 141 D CB -0.454 40.327 40.800 -0.032 0.000 0.966 141 D HN 0.401 nan 8.370 nan 0.000 0.456 142 A N 1.000 123.763 122.820 -0.095 0.000 1.877 142 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 142 A C 2.311 179.766 177.584 -0.215 0.000 1.186 142 A CA 2.357 54.324 52.037 -0.117 0.000 0.620 142 A CB -0.811 18.039 19.000 -0.250 0.000 0.822 142 A HN 0.237 nan 8.150 nan 0.000 0.443 143 A N -0.439 122.190 122.820 -0.319 0.000 1.877 143 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 143 A C 1.916 179.402 177.584 -0.164 0.000 1.186 143 A CA 1.987 53.747 52.037 -0.462 0.000 0.620 143 A CB -0.648 18.273 19.000 -0.131 0.000 0.822 143 A HN 0.561 nan 8.150 nan 0.000 0.443 144 E N 0.207 120.379 120.200 -0.047 0.000 2.086 144 E HA -0.226 4.124 4.350 -0.000 0.000 0.200 144 E C 1.161 177.769 176.600 0.014 0.000 1.012 144 E CA 1.721 58.133 56.400 0.020 0.000 0.812 144 E CB -0.139 29.568 29.700 0.012 0.000 0.743 144 E HN 0.897 nan 8.360 nan 0.000 0.453 145 E N -0.542 119.632 120.200 -0.043 0.000 2.338 145 E HA 0.228 4.578 4.350 -0.000 0.000 0.231 145 E C -0.009 176.490 176.600 -0.168 0.000 1.231 145 E CA -0.043 56.320 56.400 -0.061 0.000 1.490 145 E CB 0.541 30.203 29.700 -0.063 0.000 1.360 145 E HN 0.104 nan 8.360 nan 0.000 0.435 146 G N 1.126 109.840 108.800 -0.144 0.000 2.272 146 G HA2 0.236 4.196 3.960 -0.000 0.000 0.274 146 G HA3 0.236 4.196 3.960 -0.000 0.000 0.274 146 G C 0.676 175.400 174.900 -0.294 0.000 1.136 146 G CA -0.083 44.802 45.100 -0.358 0.000 1.098 146 G HN 0.378 nan 8.290 nan 0.000 0.425 147 G N 2.801 111.042 108.800 -0.931 0.000 2.421 147 G HA2 0.247 4.207 3.960 -0.000 0.000 0.238 147 G HA3 0.247 4.207 3.960 -0.000 0.000 0.238 147 G C 0.583 175.520 174.900 0.061 0.000 1.544 147 G CA 0.458 45.276 45.100 -0.470 0.000 1.044 147 G HN 0.744 nan 8.290 nan 0.000 0.537 148 D N -1.477 119.029 120.400 0.176 0.000 2.425 148 D HA 0.092 4.732 4.640 -0.000 0.000 0.274 148 D C 1.231 177.822 176.300 0.485 0.000 1.242 148 D CA -0.426 53.768 54.000 0.322 0.000 1.060 148 D CB 0.224 41.158 40.800 0.225 0.000 1.112 148 D HN 0.372 nan 8.370 nan 0.000 0.561 149 E N -1.071 119.360 120.200 0.386 0.000 2.058 149 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 149 E C 1.868 178.723 176.600 0.425 0.000 0.997 149 E CA 0.827 57.455 56.400 0.380 0.000 0.801 149 E CB -0.280 29.566 29.700 0.243 0.000 0.746 149 E HN 0.470 nan 8.360 nan 0.000 0.450 150 F N 1.206 121.288 119.950 0.220 0.000 2.171 150 F HA -0.217 4.310 4.527 -0.000 0.000 0.300 150 F C 2.412 178.346 175.800 0.225 0.000 1.090 150 F CA 1.719 59.833 58.000 0.191 0.000 1.293 150 F CB -0.322 38.755 39.000 0.128 0.000 1.013 150 F HN 0.187 nan 8.300 nan 0.000 0.486 151 H N -1.570 117.639 119.070 0.232 0.000 2.357 151 H HA -0.214 4.343 4.556 0.000 0.000 0.301 151 H C 2.049 177.354 175.328 -0.037 0.000 1.082 151 H CA 2.211 58.284 56.048 0.041 0.000 1.342 151 H CB -0.827 28.932 29.762 -0.005 0.000 1.389 151 H HN 0.399 nan 8.280 nan 0.000 0.511 152 W N 0.444 121.785 121.300 0.069 0.000 2.409 152 W HA -0.090 4.570 4.660 0.000 0.000 0.299 152 W C 2.896 179.425 176.519 0.017 0.000 1.203 152 W CA 1.308 58.657 57.345 0.006 0.000 1.298 152 W CB -0.603 28.912 29.460 0.091 0.000 1.127 152 W HN 0.358 nan 8.180 nan 0.000 0.528 153 H N -0.000 119.214 119.070 0.240 0.000 2.293 153 H HA -0.189 4.367 4.556 -0.000 0.000 0.300 153 H C 2.249 177.612 175.328 0.058 0.000 1.082 153 H CA 2.582 58.729 56.048 0.164 0.000 1.308 153 H CB 0.038 29.839 29.762 0.065 0.000 1.375 153 H HN -0.071 nan 8.280 nan 0.000 0.495 154 R N -0.195 120.259 120.500 -0.076 0.000 2.161 154 R HA 0.080 4.420 4.340 -0.000 0.000 0.213 154 R C 1.180 177.375 176.300 -0.174 0.000 1.055 154 R CA 1.834 57.824 56.100 -0.182 0.000 0.996 154 R CB 0.014 30.034 30.300 -0.466 0.000 0.901 154 R HN 0.364 nan 8.270 nan 0.000 0.456 155 N N -1.182 117.354 118.700 -0.273 0.000 2.294 155 N HA 0.027 4.767 4.740 -0.000 0.000 0.186 155 N C 0.987 176.331 175.510 -0.277 0.000 1.107 155 N CA 0.436 53.294 53.050 -0.319 0.000 0.884 155 N CB 1.128 39.323 38.487 -0.487 0.000 1.030 155 N HN 0.127 nan 8.380 nan 0.000 0.482 156 V N -0.949 118.830 119.914 -0.225 0.000 2.854 156 V HA 0.117 4.237 4.120 -0.000 0.000 0.236 156 V C 1.497 177.560 176.094 -0.051 0.000 1.157 156 V CA 0.309 62.531 62.300 -0.131 0.000 1.187 156 V CB -0.508 31.242 31.823 -0.120 0.000 0.949 156 V HN 0.203 nan 8.190 nan 0.000 0.488 157 Y N 1.999 122.232 120.300 -0.111 0.000 2.153 157 Y HA 0.105 4.655 4.550 0.000 0.000 0.289 157 Y C 2.526 178.280 175.900 -0.243 0.000 1.127 157 Y CA 2.611 60.619 58.100 -0.154 0.000 1.131 157 Y CB -0.611 37.789 38.460 -0.100 0.000 0.995 157 Y HN 0.332 nan 8.280 nan 0.000 0.505 158 A N 0.818 123.574 122.820 -0.107 0.000 1.917 158 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 158 A C -0.169 177.309 177.584 -0.178 0.000 1.182 158 A CA 2.078 54.049 52.037 -0.110 0.000 0.633 158 A CB -2.003 17.067 19.000 0.117 0.000 0.819 158 A HN 0.500 nan 8.150 nan 0.000 0.448 159 P HA -0.041 nan 4.420 nan 0.000 0.218 159 P C 1.514 178.664 177.300 -0.251 0.000 1.152 159 P CA 0.592 63.598 63.100 -0.157 0.000 0.826 159 P CB -0.104 31.518 31.700 -0.130 0.000 0.790 160 L N -0.428 120.595 121.223 -0.333 0.000 1.994 160 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 160 L C 2.595 179.191 176.870 -0.456 0.000 1.071 160 L CA 1.762 56.382 54.840 -0.366 0.000 0.745 160 L CB -0.640 41.224 42.059 -0.325 0.000 0.892 160 L HN -0.067 nan 8.230 nan 0.000 0.431 161 K N -1.008 118.978 120.400 -0.690 0.000 2.076 161 K HA -0.130 4.190 4.320 -0.000 0.000 0.204 161 K C 1.913 178.205 176.600 -0.513 0.000 1.051 161 K CA 1.094 56.947 56.287 -0.723 0.000 0.949 161 K CB 0.077 31.875 32.500 -1.170 0.000 0.726 161 K HN 0.135 nan 8.250 nan 0.000 0.443 162 Y N -0.628 119.527 120.300 -0.243 0.000 2.511 162 Y HA 0.120 4.670 4.550 -0.000 0.000 0.279 162 Y C 2.212 178.035 175.900 -0.128 0.000 1.157 162 Y CA 0.174 58.185 58.100 -0.147 0.000 1.300 162 Y CB 0.441 38.836 38.460 -0.108 0.000 1.052 162 Y HN 0.083 nan 8.280 nan 0.000 0.529 163 S N -1.757 113.904 115.700 -0.065 0.000 3.472 163 S HA 0.045 4.514 4.470 -0.000 0.000 0.247 163 S C 1.722 176.227 174.600 -0.158 0.000 1.084 163 S CA 0.641 58.795 58.200 -0.078 0.000 0.795 163 S CB -0.707 62.453 63.200 -0.067 0.000 0.892 163 S HN -0.065 nan 8.310 nan 0.000 0.513 164 V N 3.304 123.062 119.914 -0.260 0.000 2.307 164 V HA 0.019 4.139 4.120 -0.000 0.000 0.245 164 V C 3.064 178.816 176.094 -0.570 0.000 1.045 164 V CA 1.974 64.010 62.300 -0.440 0.000 1.024 164 V CB -1.328 30.188 31.823 -0.513 0.000 0.651 164 V HN 0.621 nan 8.190 nan 0.000 0.449 165 A N -0.132 122.439 122.820 -0.415 0.000 1.908 165 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 165 A C 2.175 179.686 177.584 -0.122 0.000 1.181 165 A CA 1.810 53.681 52.037 -0.277 0.000 0.627 165 A CB -0.440 18.437 19.000 -0.204 0.000 0.818 165 A HN 0.556 nan 8.150 nan 0.000 0.445 166 E N -0.090 120.054 120.200 -0.093 0.000 2.110 166 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 166 E C 1.960 178.569 176.600 0.014 0.000 0.988 166 E CA 1.186 57.575 56.400 -0.018 0.000 0.804 166 E CB -0.390 29.307 29.700 -0.005 0.000 0.745 166 E HN 0.774 nan 8.360 nan 0.000 0.458 167 I N 0.262 120.830 120.570 -0.004 0.000 2.406 167 I HA -0.185 3.985 4.170 -0.000 0.000 0.249 167 I C 2.119 178.383 176.117 0.246 0.000 1.122 167 I CA 0.512 61.862 61.300 0.084 0.000 1.431 167 I CB -0.251 37.788 38.000 0.065 0.000 1.087 167 I HN -0.068 nan 8.210 nan 0.000 0.424 168 F N 1.664 121.607 119.950 -0.012 0.000 2.095 168 F HA -0.237 4.289 4.527 -0.001 0.000 0.298 168 F C 2.282 178.081 175.800 -0.002 0.000 1.104 168 F CA 1.178 59.172 58.000 -0.009 0.000 1.232 168 F CB -1.336 37.653 39.000 -0.019 0.000 0.987 168 F HN 0.132 nan 8.300 nan 0.000 0.475 169 D N -0.417 120.099 120.400 0.193 0.000 2.116 169 D HA -0.192 4.448 4.640 -0.000 0.000 0.193 169 D C 2.464 178.814 176.300 0.083 0.000 0.998 169 D CA 1.880 55.942 54.000 0.104 0.000 0.836 169 D CB -0.601 40.239 40.800 0.067 0.000 0.951 169 D HN 0.212 nan 8.370 nan 0.000 0.449 170 S N -0.788 114.962 115.700 0.084 0.000 2.428 170 S HA -0.033 4.437 4.470 -0.000 0.000 0.230 170 S C 1.999 176.639 174.600 0.067 0.000 1.014 170 S CA 0.337 58.575 58.200 0.063 0.000 0.957 170 S CB -0.197 63.033 63.200 0.051 0.000 0.784 170 S HN 0.205 nan 8.310 nan 0.000 0.499 171 I N 1.629 122.249 120.570 0.084 0.000 2.277 171 I HA -0.096 4.074 4.170 -0.000 0.000 0.243 171 I C 2.572 178.723 176.117 0.058 0.000 1.094 171 I CA 1.432 62.771 61.300 0.064 0.000 1.393 171 I CB -0.421 37.603 38.000 0.041 0.000 1.078 171 I HN 0.380 nan 8.210 nan 0.000 0.417 172 D N 1.277 121.707 120.400 0.050 0.000 2.133 172 D HA -0.232 4.408 4.640 -0.000 0.000 0.195 172 D C 2.222 178.553 176.300 0.051 0.000 0.997 172 D CA 1.535 55.560 54.000 0.041 0.000 0.840 172 D CB 0.080 40.897 40.800 0.028 0.000 0.947 172 D HN 0.190 nan 8.370 nan 0.000 0.452 173 L N 0.508 121.764 121.223 0.055 0.000 2.093 173 L HA -0.123 4.216 4.340 -0.000 0.000 0.208 173 L C 2.740 179.662 176.870 0.086 0.000 1.085 173 L CA 2.133 57.007 54.840 0.057 0.000 0.755 173 L CB -0.701 41.386 42.059 0.045 0.000 0.904 173 L HN 0.188 nan 8.230 nan 0.000 0.435 174 T N -3.717 110.897 114.554 0.100 0.000 3.088 174 T HA -0.115 4.234 4.350 -0.000 0.000 0.259 174 T C 1.744 176.582 174.700 0.229 0.000 1.122 174 T CA 0.774 62.977 62.100 0.170 0.000 1.095 174 T CB -0.072 68.880 68.868 0.140 0.000 0.930 174 T HN 0.403 nan 8.240 nan 0.000 0.508 175 Q N 0.326 120.220 119.800 0.156 0.000 2.119 175 Q HA 0.007 4.347 4.340 -0.000 0.000 0.201 175 Q C 2.562 178.665 176.000 0.170 0.000 0.972 175 Q CA 1.188 57.091 55.803 0.167 0.000 0.847 175 Q CB 0.032 28.881 28.738 0.185 0.000 0.903 175 Q HN 0.555 nan 8.270 nan 0.000 0.433 176 R N -0.276 120.296 120.500 0.121 0.000 2.090 176 R HA 0.021 4.361 4.340 -0.000 0.000 0.228 176 R C 0.978 177.360 176.300 0.137 0.000 1.110 176 R CA 0.191 56.343 56.100 0.086 0.000 0.973 176 R CB -0.165 30.151 30.300 0.027 0.000 0.869 176 R HN 0.172 nan 8.270 nan 0.000 0.440 180 E N 0.803 121.036 120.200 0.055 0.000 2.299 180 E HA -0.028 4.322 4.350 -0.000 0.000 0.193 180 E C 1.643 178.254 176.600 0.019 0.000 0.998 180 E CA 0.665 57.098 56.400 0.055 0.000 0.851 180 E CB 0.175 29.933 29.700 0.098 0.000 0.795 180 E HN 0.054 nan 8.360 nan 0.000 0.492 181 Q N 1.401 121.178 119.800 -0.038 0.000 2.046 181 Q HA -0.177 4.163 4.340 -0.000 0.000 0.200 181 Q C 2.171 178.091 176.000 -0.133 0.000 0.975 181 Q CA 1.872 57.614 55.803 -0.103 0.000 0.836 181 Q CB -0.065 28.520 28.738 -0.255 0.000 0.896 181 Q HN 0.347 nan 8.270 nan 0.000 0.428 182 Q N -0.704 118.979 119.800 -0.196 0.000 2.062 182 Q HA -0.268 4.071 4.340 -0.000 0.000 0.209 182 Q C 2.056 178.071 176.000 0.025 0.000 0.996 182 Q CA 1.821 57.504 55.803 -0.201 0.000 0.859 182 Q CB 0.050 28.695 28.738 -0.154 0.000 0.920 182 Q HN 0.395 nan 8.270 nan 0.000 0.415 183 Q N -0.366 119.455 119.800 0.034 0.000 2.123 183 Q HA -0.179 4.161 4.340 -0.000 0.000 0.199 183 Q C 1.963 177.990 176.000 0.046 0.000 0.966 183 Q CA 1.269 57.100 55.803 0.048 0.000 0.845 183 Q CB -0.215 28.550 28.738 0.045 0.000 0.907 183 Q HN 0.351 nan 8.270 nan 0.000 0.439 184 Q N 0.950 120.777 119.800 0.044 0.000 2.014 184 Q HA -0.134 4.206 4.340 -0.000 0.000 0.207 184 Q C 2.100 178.144 176.000 0.073 0.000 0.993 184 Q CA 1.939 57.773 55.803 0.051 0.000 0.850 184 Q CB -0.527 28.236 28.738 0.042 0.000 0.916 184 Q HN 0.148 nan 8.270 nan 0.000 0.417 185 V N 1.024 120.994 119.914 0.092 0.000 2.252 185 V HA -0.320 3.800 4.120 -0.000 0.000 0.249 185 V C 2.405 178.624 176.094 0.209 0.000 1.056 185 V CA 2.378 64.781 62.300 0.172 0.000 1.022 185 V CB -0.675 31.282 31.823 0.223 0.000 0.641 185 V HN 0.440 nan 8.190 nan 0.000 0.445 186 K N -0.780 119.729 120.400 0.181 0.000 2.160 186 K HA -0.255 4.065 4.320 -0.000 0.000 0.206 186 K C 1.848 178.443 176.600 -0.009 0.000 1.047 186 K CA 1.840 58.080 56.287 -0.079 0.000 0.930 186 K CB -0.203 32.105 32.500 -0.320 0.000 0.720 186 K HN 0.480 nan 8.250 nan 0.000 0.450 187 D N 0.598 121.021 120.400 0.039 0.000 2.091 187 D HA -0.110 4.530 4.640 -0.000 0.000 0.199 187 D C 1.453 177.801 176.300 0.081 0.000 0.980 187 D CA 1.010 55.043 54.000 0.055 0.000 0.831 187 D CB -0.158 40.671 40.800 0.048 0.000 0.987 187 D HN 0.104 nan 8.370 nan 0.000 0.460 188 D N 0.157 120.610 120.400 0.089 0.000 2.149 188 D HA -0.115 4.525 4.640 -0.000 0.000 0.198 188 D C 2.205 178.568 176.300 0.106 0.000 0.990 188 D CA 0.455 54.509 54.000 0.090 0.000 0.839 188 D CB -0.174 40.679 40.800 0.089 0.000 0.948 188 D HN 0.293 nan 8.370 nan 0.000 0.460 189 I N 0.857 121.515 120.570 0.146 0.000 2.315 189 I HA -0.204 3.966 4.170 -0.000 0.000 0.248 189 I C 2.360 178.557 176.117 0.134 0.000 1.117 189 I CA 0.756 62.150 61.300 0.157 0.000 1.404 189 I CB -0.025 38.126 38.000 0.251 0.000 1.071 189 I HN -0.080 nan 8.210 nan 0.000 0.419 190 A N -0.359 122.553 122.820 0.154 0.000 1.969 190 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 190 A C 2.251 179.883 177.584 0.079 0.000 1.169 190 A CA 1.501 53.611 52.037 0.122 0.000 0.635 190 A CB -0.448 18.630 19.000 0.130 0.000 0.810 190 A HN 0.467 nan 8.150 nan 0.000 0.445 191 Q N -0.701 119.145 119.800 0.076 0.000 2.163 191 Q HA 0.088 4.428 4.340 -0.000 0.000 0.198 191 Q C 1.956 177.992 176.000 0.060 0.000 0.954 191 Q CA 0.564 56.404 55.803 0.062 0.000 0.851 191 Q CB -0.124 28.648 28.738 0.057 0.000 0.928 191 Q HN 0.670 nan 8.270 nan 0.000 0.459 192 L N 0.635 121.896 121.223 0.064 0.000 2.012 192 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 192 L C 2.057 178.967 176.870 0.066 0.000 1.073 192 L CA 1.037 55.912 54.840 0.059 0.000 0.748 192 L CB -0.450 41.644 42.059 0.059 0.000 0.891 192 L HN 0.387 nan 8.230 nan 0.000 0.431 193 L N -3.536 117.730 121.223 0.071 0.000 2.612 193 L HA 0.178 4.518 4.340 -0.000 0.000 0.230 193 L C 1.615 178.557 176.870 0.121 0.000 1.140 193 L CA 0.679 55.579 54.840 0.099 0.000 0.896 193 L CB -0.616 41.482 42.059 0.066 0.000 1.065 193 L HN 0.055 nan 8.230 nan 0.000 0.447 194 N N 1.235 119.989 118.700 0.091 0.000 2.178 194 N HA -0.054 4.686 4.740 -0.000 0.000 0.189 194 N C 1.488 177.066 175.510 0.113 0.000 1.048 194 N CA 1.268 54.372 53.050 0.090 0.000 0.855 194 N CB -0.135 38.389 38.487 0.062 0.000 1.028 194 N HN 0.374 nan 8.380 nan 0.000 0.441 195 K N 0.349 120.798 120.400 0.082 0.000 2.089 195 K HA -0.112 4.207 4.320 -0.000 0.000 0.210 195 K C 0.251 176.895 176.600 0.073 0.000 1.048 195 K CA 1.039 57.366 56.287 0.066 0.000 0.926 195 K CB -0.058 32.467 32.500 0.041 0.000 0.714 195 K HN 0.350 nan 8.250 nan 0.000 0.448 196 D N -1.369 119.078 120.400 0.077 0.000 2.688 196 D HA -0.008 4.632 4.640 -0.000 0.000 0.210 196 D C 0.574 176.909 176.300 0.058 0.000 1.333 196 D CA -0.420 53.596 54.000 0.028 0.000 0.920 196 D CB 0.653 41.406 40.800 -0.078 0.000 1.554 196 D HN 0.027 nan 8.370 nan 0.000 0.579 197 W N 4.054 125.337 121.300 -0.027 0.000 2.379 197 W HA -0.019 4.641 4.660 -0.001 0.000 0.307 197 W C 1.516 178.013 176.519 -0.037 0.000 1.200 197 W CA 0.305 57.627 57.345 -0.039 0.000 1.297 197 W CB -1.082 28.347 29.460 -0.052 0.000 1.140 197 W HN 0.385 nan 8.180 nan 0.000 0.507 198 R N 1.441 121.763 120.500 -0.298 0.000 2.280 198 R HA 0.051 4.391 4.340 -0.000 0.000 0.207 198 R C 2.283 178.497 176.300 -0.142 0.000 1.043 198 R CA 1.527 57.473 56.100 -0.256 0.000 1.006 198 R CB -0.426 29.574 30.300 -0.500 0.000 0.885 198 R HN 0.166 nan 8.270 nan 0.000 0.467 199 A N -0.559 122.191 122.820 -0.118 0.000 1.901 199 A HA 0.275 4.595 4.320 -0.000 0.000 0.210 199 A C 1.939 179.507 177.584 -0.026 0.000 1.208 199 A CA 0.648 52.643 52.037 -0.070 0.000 0.644 199 A CB -0.309 18.648 19.000 -0.071 0.000 0.863 199 A HN 0.326 nan 8.150 nan 0.000 0.454 200 A N -0.580 122.238 122.820 -0.003 0.000 2.259 200 A HA 0.313 4.633 4.320 -0.000 0.000 0.208 200 A C 1.665 179.263 177.584 0.023 0.000 1.201 200 A CA 0.195 52.242 52.037 0.017 0.000 0.824 200 A CB -0.676 18.343 19.000 0.033 0.000 0.838 200 A HN 0.452 nan 8.150 nan 0.000 0.485 201 I N -0.622 119.959 120.570 0.018 0.000 2.286 201 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 201 I C 2.835 178.959 176.117 0.012 0.000 1.115 201 I CA 1.549 62.859 61.300 0.018 0.000 1.392 201 I CB 0.026 38.038 38.000 0.020 0.000 1.065 201 I HN 0.467 nan 8.210 nan 0.000 0.418 202 S N -0.270 115.435 115.700 0.009 0.000 2.368 202 S HA -0.173 4.297 4.470 -0.000 0.000 0.224 202 S C 2.202 176.814 174.600 0.019 0.000 1.029 202 S CA 2.027 60.233 58.200 0.010 0.000 0.988 202 S CB -0.152 63.050 63.200 0.004 0.000 0.838 202 S HN 0.414 nan 8.310 nan 0.000 0.462 203 S N 0.355 116.069 115.700 0.023 0.000 2.383 203 S HA -0.070 4.400 4.470 -0.000 0.000 0.227 203 S C 2.079 176.707 174.600 0.047 0.000 1.026 203 S CA 1.137 59.357 58.200 0.034 0.000 0.981 203 S CB -0.709 62.510 63.200 0.033 0.000 0.818 203 S HN 0.714 nan 8.310 nan 0.000 0.472 204 C N 1.760 121.085 119.300 0.043 0.000 2.425 204 C HA -0.035 4.424 4.460 -0.000 0.000 0.277 204 C C 2.599 177.620 174.990 0.051 0.000 1.280 204 C CA 0.476 59.524 59.018 0.050 0.000 1.744 204 C CB -1.169 26.585 27.740 0.023 0.000 1.989 204 C HN 0.622 nan 8.230 nan 0.000 0.491 205 E N 0.041 120.261 120.200 0.033 0.000 2.106 205 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 205 E C 2.086 178.722 176.600 0.061 0.000 0.984 205 E CA 0.674 57.095 56.400 0.035 0.000 0.806 205 E CB -0.160 29.551 29.700 0.018 0.000 0.750 205 E HN 0.378 nan 8.360 nan 0.000 0.458 206 L N 0.955 122.213 121.223 0.059 0.000 1.955 206 L HA -0.214 4.126 4.340 -0.000 0.000 0.213 206 L C 2.231 179.159 176.870 0.095 0.000 1.072 206 L CA 1.682 56.561 54.840 0.065 0.000 0.755 206 L CB -1.103 40.987 42.059 0.051 0.000 0.888 206 L HN 0.200 nan 8.230 nan 0.000 0.432 207 L N -1.411 119.880 121.223 0.114 0.000 2.042 207 L HA -0.275 4.065 4.340 -0.000 0.000 0.210 207 L C 2.596 179.631 176.870 0.274 0.000 1.076 207 L CA 1.006 55.943 54.840 0.161 0.000 0.749 207 L CB -0.703 41.456 42.059 0.167 0.000 0.893 207 L HN 0.264 nan 8.230 nan 0.000 0.432 208 L N -0.142 121.255 121.223 0.291 0.000 1.989 208 L HA -0.228 4.112 4.340 -0.000 0.000 0.211 208 L C 2.948 180.076 176.870 0.430 0.000 1.071 208 L CA 1.912 57.009 54.840 0.429 0.000 0.749 208 L CB -0.555 41.596 42.059 0.155 0.000 0.890 208 L HN 0.452 nan 8.230 nan 0.000 0.431 209 S N -1.118 114.714 115.700 0.221 0.000 2.414 209 S HA -0.185 4.285 4.470 -0.000 0.000 0.227 209 S C 1.817 176.479 174.600 0.103 0.000 1.022 209 S CA 1.028 59.322 58.200 0.157 0.000 0.958 209 S CB -0.083 63.172 63.200 0.092 0.000 0.797 209 S HN 0.361 nan 8.310 nan 0.000 0.493 210 E N 1.430 121.678 120.200 0.081 0.000 2.110 210 E HA -0.068 4.282 4.350 -0.000 0.000 0.193 210 E C 1.899 178.466 176.600 -0.055 0.000 0.988 210 E CA 1.918 58.329 56.400 0.019 0.000 0.804 210 E CB -0.708 29.004 29.700 0.020 0.000 0.745 210 E HN 0.614 nan 8.360 nan 0.000 0.458 211 T N -0.827 113.674 114.554 -0.089 0.000 2.942 211 T HA -0.099 4.250 4.350 -0.000 0.000 0.265 211 T C 1.898 176.340 174.700 -0.429 0.000 1.062 211 T CA 1.074 62.946 62.100 -0.381 0.000 1.139 211 T CB -0.367 68.066 68.868 -0.726 0.000 0.883 211 T HN 0.146 nan 8.240 nan 0.000 0.468 212 S N 0.860 116.481 115.700 -0.132 0.000 2.368 212 S HA -0.051 4.419 4.470 -0.000 0.000 0.225 212 S C 2.364 176.936 174.600 -0.047 0.000 1.030 212 S CA 1.707 59.912 58.200 0.008 0.000 0.999 212 S CB -0.810 62.537 63.200 0.245 0.000 0.844 212 S HN 0.567 nan 8.310 nan 0.000 0.459 213 G N 0.227 109.005 108.800 -0.036 0.000 2.404 213 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.215 213 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.215 213 G C 1.535 176.393 174.900 -0.071 0.000 1.174 213 G CA 1.410 46.488 45.100 -0.037 0.000 0.780 213 G HN 0.551 nan 8.290 nan 0.000 0.537 214 T N 1.422 115.907 114.554 -0.115 0.000 2.746 214 T HA -0.049 4.301 4.350 -0.000 0.000 0.267 214 T C 2.432 177.041 174.700 -0.153 0.000 1.039 214 T CA 1.006 63.025 62.100 -0.134 0.000 1.142 214 T CB -0.206 68.541 68.868 -0.202 0.000 0.866 214 T HN 0.139 nan 8.240 nan 0.000 0.444 215 L N 0.226 121.324 121.223 -0.208 0.000 2.056 215 L HA -0.009 4.331 4.340 -0.000 0.000 0.207 215 L C 2.829 179.622 176.870 -0.128 0.000 1.078 215 L CA 1.035 55.754 54.840 -0.203 0.000 0.749 215 L CB -0.386 41.509 42.059 -0.273 0.000 0.901 215 L HN 0.081 nan 8.230 nan 0.000 0.433 216 R N 0.601 121.043 120.500 -0.095 0.000 2.081 216 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 216 R C 2.098 178.368 176.300 -0.050 0.000 1.131 216 R CA 1.556 57.620 56.100 -0.060 0.000 0.960 216 R CB -0.212 30.068 30.300 -0.033 0.000 0.856 216 R HN 0.318 nan 8.270 nan 0.000 0.436 217 E N -0.464 119.707 120.200 -0.048 0.000 2.072 217 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 217 E C 1.903 178.485 176.600 -0.030 0.000 0.985 217 E CA 1.204 57.585 56.400 -0.032 0.000 0.801 217 E CB -0.043 29.642 29.700 -0.025 0.000 0.750 217 E HN 0.279 nan 8.360 nan 0.000 0.452 218 L N 0.716 121.915 121.223 -0.040 0.000 2.046 218 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 218 L C 2.696 179.544 176.870 -0.036 0.000 1.077 218 L CA 0.921 55.744 54.840 -0.029 0.000 0.747 218 L CB -0.290 41.750 42.059 -0.030 0.000 0.896 218 L HN 0.157 nan 8.230 nan 0.000 0.432 219 Q N -0.088 119.679 119.800 -0.054 0.000 2.119 219 Q HA -0.201 4.139 4.340 -0.000 0.000 0.201 219 Q C 1.804 177.778 176.000 -0.043 0.000 0.972 219 Q CA 1.482 57.251 55.803 -0.057 0.000 0.847 219 Q CB -0.193 28.500 28.738 -0.074 0.000 0.903 219 Q HN 0.501 nan 8.270 nan 0.000 0.433 220 D N -0.633 119.746 120.400 -0.036 0.000 2.144 220 D HA -0.096 4.544 4.640 -0.000 0.000 0.199 220 D C 1.782 178.069 176.300 -0.021 0.000 0.984 220 D CA 1.417 55.402 54.000 -0.026 0.000 0.834 220 D CB -0.198 40.590 40.800 -0.021 0.000 0.955 220 D HN 0.222 nan 8.370 nan 0.000 0.465 221 T N 0.840 115.382 114.554 -0.019 0.000 2.737 221 T HA -0.048 4.302 4.350 -0.000 0.000 0.265 221 T C 2.218 176.908 174.700 -0.017 0.000 1.038 221 T CA 0.420 62.513 62.100 -0.012 0.000 1.144 221 T CB -0.325 68.539 68.868 -0.006 0.000 0.866 221 T HN 0.098 nan 8.240 nan 0.000 0.434 222 L N 0.704 121.912 121.223 -0.026 0.000 1.989 222 L HA -0.135 4.205 4.340 -0.000 0.000 0.211 222 L C 2.814 179.660 176.870 -0.039 0.000 1.071 222 L CA 1.584 56.401 54.840 -0.038 0.000 0.749 222 L CB -0.430 41.599 42.059 -0.050 0.000 0.890 222 L HN 0.338 nan 8.230 nan 0.000 0.431 223 E N -0.463 119.715 120.200 -0.036 0.000 2.204 223 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 223 E C 2.137 178.723 176.600 -0.024 0.000 0.989 223 E CA 0.885 57.265 56.400 -0.033 0.000 0.824 223 E CB -0.098 29.582 29.700 -0.032 0.000 0.756 223 E HN 0.513 nan 8.360 nan 0.000 0.477 224 A N 0.960 123.769 122.820 -0.019 0.000 2.070 224 A HA -0.035 4.285 4.320 -0.000 0.000 0.220 224 A C 2.166 179.745 177.584 -0.008 0.000 1.159 224 A CA 1.585 53.615 52.037 -0.011 0.000 0.656 224 A CB -0.152 18.843 19.000 -0.008 0.000 0.800 224 A HN 0.276 nan 8.150 nan 0.000 0.453 225 A N -1.468 121.347 122.820 -0.010 0.000 2.167 225 A HA 0.436 4.756 4.320 -0.000 0.000 0.208 225 A C 2.171 179.753 177.584 -0.004 0.000 1.198 225 A CA 1.086 53.123 52.037 -0.001 0.000 0.863 225 A CB -0.748 18.256 19.000 0.007 0.000 0.904 225 A HN 0.579 nan 8.150 nan 0.000 0.484 226 G N 0.251 109.039 108.800 -0.021 0.000 2.418 226 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 226 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 226 G C 1.079 175.970 174.900 -0.016 0.000 1.158 226 G CA 1.293 46.374 45.100 -0.032 0.000 0.771 226 G HN 0.381 nan 8.290 nan 0.000 0.545 227 D N 0.602 120.995 120.400 -0.011 0.000 2.219 227 D HA -0.031 4.608 4.640 -0.000 0.000 0.205 227 D C 2.546 178.848 176.300 0.003 0.000 0.970 227 D CA 0.802 54.799 54.000 -0.006 0.000 0.851 227 D CB 0.020 40.816 40.800 -0.006 0.000 0.943 227 D HN 0.444 nan 8.370 nan 0.000 0.488 228 K N 0.014 120.419 120.400 0.007 0.000 2.211 228 K HA 0.118 4.438 4.320 -0.000 0.000 0.201 228 K C 2.288 178.902 176.600 0.023 0.000 1.052 228 K CA 0.162 56.457 56.287 0.013 0.000 0.973 228 K CB 0.104 32.611 32.500 0.012 0.000 0.766 228 K HN 0.115 nan 8.250 nan 0.000 0.466 229 L N 1.244 122.487 121.223 0.034 0.000 2.083 229 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 229 L C 2.692 179.598 176.870 0.059 0.000 1.083 229 L CA 1.152 56.031 54.840 0.065 0.000 0.752 229 L CB -0.370 41.753 42.059 0.107 0.000 0.899 229 L HN 0.189 nan 8.230 nan 0.000 0.433 230 Q N 0.152 119.973 119.800 0.034 0.000 2.016 230 Q HA -0.136 4.204 4.340 -0.000 0.000 0.200 230 Q C 2.328 178.340 176.000 0.020 0.000 0.978 230 Q CA 1.990 57.807 55.803 0.022 0.000 0.833 230 Q CB -0.352 28.388 28.738 0.002 0.000 0.895 230 Q HN 0.432 nan 8.270 nan 0.000 0.427 231 A N 0.672 123.502 122.820 0.017 0.000 1.903 231 A HA -0.282 4.038 4.320 -0.000 0.000 0.219 231 A C 1.871 179.466 177.584 0.019 0.000 1.191 231 A CA 2.145 54.192 52.037 0.016 0.000 0.638 231 A CB -0.830 18.178 19.000 0.013 0.000 0.823 231 A HN 0.439 nan 8.150 nan 0.000 0.451 232 N N -0.498 118.214 118.700 0.020 0.000 2.300 232 N HA 0.049 4.789 4.740 -0.000 0.000 0.179 232 N C 1.598 177.119 175.510 0.018 0.000 1.016 232 N CA 0.819 53.879 53.050 0.016 0.000 0.876 232 N CB -0.391 38.102 38.487 0.010 0.000 0.979 232 N HN 0.504 nan 8.380 nan 0.000 0.432 233 L N 0.494 121.732 121.223 0.026 0.000 2.083 233 L HA -0.082 4.258 4.340 -0.000 0.000 0.209 233 L C 2.279 179.168 176.870 0.031 0.000 1.083 233 L CA 0.717 55.573 54.840 0.027 0.000 0.752 233 L CB -0.302 41.782 42.059 0.041 0.000 0.899 233 L HN 0.183 nan 8.230 nan 0.000 0.433 234 L N -0.336 120.905 121.223 0.030 0.000 2.012 234 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 234 L C 2.890 179.784 176.870 0.039 0.000 1.073 234 L CA 1.481 56.341 54.840 0.034 0.000 0.748 234 L CB -0.229 41.847 42.059 0.027 0.000 0.891 234 L HN 0.255 nan 8.230 nan 0.000 0.431 235 R N -0.255 120.266 120.500 0.035 0.000 2.103 235 R HA -0.207 4.133 4.340 -0.000 0.000 0.242 235 R C 2.135 178.468 176.300 0.055 0.000 1.142 235 R CA 1.666 57.790 56.100 0.040 0.000 0.960 235 R CB -0.390 29.927 30.300 0.027 0.000 0.858 235 R HN 0.387 nan 8.270 nan 0.000 0.439 236 I N 0.340 120.941 120.570 0.052 0.000 2.252 236 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 236 I C 2.729 178.902 176.117 0.094 0.000 1.102 236 I CA 1.227 62.573 61.300 0.077 0.000 1.385 236 I CB -0.311 37.721 38.000 0.052 0.000 1.064 236 I HN 0.260 nan 8.210 nan 0.000 0.414 237 Q N 0.893 120.734 119.800 0.068 0.000 2.077 237 Q HA -0.296 4.044 4.340 -0.000 0.000 0.206 237 Q C 1.776 177.815 176.000 0.066 0.000 0.989 237 Q CA 2.270 58.111 55.803 0.062 0.000 0.853 237 Q CB -0.002 28.774 28.738 0.064 0.000 0.907 237 Q HN 0.396 nan 8.270 nan 0.000 0.418 238 D N -0.450 119.991 120.400 0.069 0.000 2.116 238 D HA -0.174 4.466 4.640 -0.000 0.000 0.193 238 D C 1.441 177.803 176.300 0.103 0.000 0.998 238 D CA 1.639 55.683 54.000 0.073 0.000 0.836 238 D CB -0.201 40.637 40.800 0.065 0.000 0.951 238 D HN 0.414 nan 8.370 nan 0.000 0.449 239 A N -0.207 122.695 122.820 0.137 0.000 2.206 239 A HA 0.096 4.416 4.320 -0.000 0.000 0.211 239 A C 1.277 179.001 177.584 0.235 0.000 1.158 239 A CA 1.074 53.241 52.037 0.215 0.000 0.761 239 A CB -0.573 18.574 19.000 0.246 0.000 0.801 239 A HN 0.380 nan 8.150 nan 0.000 0.473 243 H N 0.009 119.063 119.070 -0.028 0.000 3.330 243 H HA 0.793 5.349 4.556 0.000 0.000 0.229 243 H C 0.514 175.796 175.328 -0.078 0.000 1.635 243 H CA -0.265 55.735 56.048 -0.080 0.000 1.676 243 H CB 0.658 30.301 29.762 -0.198 0.000 1.440 243 H HN 0.034 nan 8.280 nan 0.000 0.967 244 D N -2.135 118.287 120.400 0.036 0.000 2.107 244 D HA -0.064 4.576 4.640 -0.000 0.000 0.636 244 D C -0.046 176.211 176.300 -0.073 0.000 0.811 244 D CA 0.164 54.174 54.000 0.016 0.000 1.172 244 D CB 0.091 40.899 40.800 0.014 0.000 1.419 244 D HN 0.597 nan 8.370 nan 0.000 0.409 245 D N 0.818 121.154 120.400 -0.107 0.000 2.323 245 D HA 0.013 4.653 4.640 -0.000 0.000 0.239 245 D C 0.658 176.878 176.300 -0.133 0.000 1.129 245 D CA 0.107 54.022 54.000 -0.142 0.000 0.865 245 D CB -0.187 40.568 40.800 -0.075 0.000 0.913 245 D HN 0.293 nan 8.370 nan 0.000 0.517 246 L N 0.305 121.406 121.223 -0.204 0.000 3.100 246 L HA 0.287 4.627 4.340 -0.000 0.000 0.259 246 L C 1.226 177.979 176.870 -0.196 0.000 1.316 246 L CA -0.514 54.086 54.840 -0.400 0.000 0.992 246 L CB -0.137 41.505 42.059 -0.694 0.000 1.390 246 L HN -0.025 nan 8.230 nan 0.000 0.550 247 H N 0.297 119.288 119.070 -0.132 0.000 2.423 247 H HA -0.160 4.396 4.556 -0.000 0.000 0.297 247 H C 1.994 177.293 175.328 -0.047 0.000 1.075 247 H CA 1.713 57.722 56.048 -0.066 0.000 1.342 247 H CB 0.170 29.936 29.762 0.006 0.000 1.395 247 H HN 0.641 nan 8.280 nan 0.000 0.530 248 F N -0.720 119.265 119.950 0.059 0.000 2.416 248 F HA 0.044 4.571 4.527 -0.001 0.000 0.296 248 F C 1.870 177.715 175.800 0.076 0.000 1.099 248 F CA 0.153 58.169 58.000 0.025 0.000 1.427 248 F CB -0.704 38.254 39.000 -0.070 0.000 1.079 248 F HN -0.178 nan 8.300 nan 0.000 0.536 249 V N 0.751 120.257 119.914 -0.679 0.000 2.488 249 V HA -0.172 3.948 4.120 -0.000 0.000 0.246 249 V C 2.161 178.198 176.094 -0.096 0.000 1.046 249 V CA 1.989 64.113 62.300 -0.294 0.000 1.053 249 V CB -0.595 30.986 31.823 -0.402 0.000 0.679 249 V HN 0.246 nan 8.190 nan 0.000 0.458 250 D N 0.284 120.612 120.400 -0.120 0.000 2.104 250 D HA -0.170 4.470 4.640 -0.000 0.000 0.194 250 D C 2.447 178.770 176.300 0.038 0.000 0.994 250 D CA 1.405 55.385 54.000 -0.034 0.000 0.830 250 D CB -0.111 40.651 40.800 -0.064 0.000 0.959 250 D HN 0.271 nan 8.370 nan 0.000 0.452 251 R N -0.473 120.052 120.500 0.041 0.000 2.096 251 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 251 R C 2.275 178.663 176.300 0.147 0.000 1.127 251 R CA 0.589 56.740 56.100 0.085 0.000 0.968 251 R CB -0.306 30.039 30.300 0.076 0.000 0.861 251 R HN 0.198 nan 8.270 nan 0.000 0.440 252 L N 0.483 121.777 121.223 0.118 0.000 2.109 252 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 252 L C 1.983 178.888 176.870 0.057 0.000 1.086 252 L CA 1.400 56.288 54.840 0.081 0.000 0.760 252 L CB -0.180 41.911 42.059 0.053 0.000 0.910 252 L HN -0.124 nan 8.230 nan 0.000 0.437 253 V N -0.433 119.520 119.914 0.065 0.000 2.287 253 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 253 V C 2.339 178.495 176.094 0.103 0.000 1.053 253 V CA 2.286 64.623 62.300 0.061 0.000 1.027 253 V CB -0.898 30.961 31.823 0.060 0.000 0.646 253 V HN 0.538 nan 8.190 nan 0.000 0.447 254 F N 1.526 121.479 119.950 0.005 0.000 2.126 254 F HA -0.229 4.298 4.527 0.000 0.000 0.299 254 F C 2.174 177.989 175.800 0.025 0.000 1.096 254 F CA 2.122 60.129 58.000 0.011 0.000 1.255 254 F CB -0.257 38.743 39.000 -0.000 0.000 0.997 254 F HN 0.259 nan 8.300 nan 0.000 0.479 255 D N 0.467 120.967 120.400 0.168 0.000 2.117 255 D HA -0.170 4.470 4.640 -0.000 0.000 0.198 255 D C 2.426 178.745 176.300 0.032 0.000 0.982 255 D CA 1.500 55.551 54.000 0.084 0.000 0.828 255 D CB -0.669 40.197 40.800 0.110 0.000 0.967 255 D HN 0.333 nan 8.370 nan 0.000 0.464 256 L N 0.456 121.713 121.223 0.057 0.000 2.093 256 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 256 L C 2.532 179.493 176.870 0.153 0.000 1.085 256 L CA 1.029 55.963 54.840 0.157 0.000 0.755 256 L CB -0.392 41.705 42.059 0.063 0.000 0.904 256 L HN 0.013 nan 8.230 nan 0.000 0.435 257 Q N -0.422 119.380 119.800 0.004 0.000 2.084 257 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 257 Q C 2.429 178.340 176.000 -0.149 0.000 0.978 257 Q CA 1.911 57.667 55.803 -0.078 0.000 0.844 257 Q CB -0.128 28.512 28.738 -0.164 0.000 0.898 257 Q HN 0.472 nan 8.270 nan 0.000 0.426 258 S N 1.060 116.620 115.700 -0.234 0.000 2.355 258 S HA -0.165 4.305 4.470 -0.000 0.000 0.222 258 S C 1.832 176.372 174.600 -0.100 0.000 1.031 258 S CA 1.331 59.404 58.200 -0.213 0.000 0.993 258 S CB -0.182 62.870 63.200 -0.248 0.000 0.859 258 S HN 0.244 nan 8.310 nan 0.000 0.453 259 K N 0.987 121.362 120.400 -0.041 0.000 2.026 259 K HA -0.060 4.260 4.320 -0.000 0.000 0.208 259 K C 2.100 178.626 176.600 -0.122 0.000 1.048 259 K CA 1.033 57.306 56.287 -0.022 0.000 0.929 259 K CB -0.401 32.157 32.500 0.095 0.000 0.713 259 K HN 0.200 nan 8.250 nan 0.000 0.439 260 L N 1.393 122.493 121.223 -0.205 0.000 2.079 260 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 260 L C 1.248 177.996 176.870 -0.203 0.000 1.081 260 L CA 1.977 56.586 54.840 -0.386 0.000 0.752 260 L CB -0.507 41.306 42.059 -0.411 0.000 0.896 260 L HN 0.223 nan 8.230 nan 0.000 0.433 261 D N -0.723 119.599 120.400 -0.129 0.000 2.144 261 D HA -0.113 4.527 4.640 -0.000 0.000 0.200 261 D C 2.303 178.574 176.300 -0.048 0.000 0.978 261 D CA 0.899 54.849 54.000 -0.085 0.000 0.833 261 D CB -0.085 40.667 40.800 -0.081 0.000 0.961 261 D HN 0.342 nan 8.370 nan 0.000 0.470 262 R N 0.294 120.769 120.500 -0.042 0.000 2.103 262 R HA -0.100 4.240 4.340 -0.000 0.000 0.242 262 R C 2.458 178.787 176.300 0.048 0.000 1.142 262 R CA 0.854 56.957 56.100 0.006 0.000 0.960 262 R CB -0.403 29.891 30.300 -0.011 0.000 0.858 262 R HN 0.289 nan 8.270 nan 0.000 0.439 263 I N 0.361 120.923 120.570 -0.013 0.000 2.202 263 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 263 I C 2.293 178.418 176.117 0.014 0.000 1.091 263 I CA 1.282 62.587 61.300 0.008 0.000 1.368 263 I CB -0.268 37.674 38.000 -0.097 0.000 1.058 263 I HN 0.076 nan 8.210 nan 0.000 0.410 264 I N 0.185 120.730 120.570 -0.042 0.000 2.226 264 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 264 I C 2.812 178.917 176.117 -0.020 0.000 1.100 264 I CA 1.545 62.818 61.300 -0.044 0.000 1.374 264 I CB -0.286 37.678 38.000 -0.060 0.000 1.057 264 I HN 0.195 nan 8.210 nan 0.000 0.413 265 S N 0.120 115.827 115.700 0.012 0.000 2.355 265 S HA -0.262 4.208 4.470 -0.000 0.000 0.222 265 S C 2.017 176.658 174.600 0.068 0.000 1.031 265 S CA 1.169 59.389 58.200 0.032 0.000 0.993 265 S CB -0.604 62.628 63.200 0.053 0.000 0.859 265 S HN 0.642 nan 8.310 nan 0.000 0.453 266 W N 2.121 123.397 121.300 -0.040 0.000 2.363 266 W HA -0.082 4.577 4.660 -0.001 0.000 0.296 266 W C 2.026 178.526 176.519 -0.032 0.000 1.212 266 W CA 1.111 58.438 57.345 -0.031 0.000 1.260 266 W CB -0.957 28.483 29.460 -0.033 0.000 1.131 266 W HN 0.494 nan 8.180 nan 0.000 0.530 267 G N 0.786 109.492 108.800 -0.157 0.000 2.529 267 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.219 267 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.219 267 G C 1.419 176.142 174.900 -0.296 0.000 1.177 267 G CA 1.269 46.228 45.100 -0.236 0.000 0.773 267 G HN 0.227 nan 8.290 nan 0.000 0.573 268 Q N -0.167 119.507 119.800 -0.210 0.000 2.046 268 Q HA -0.051 4.289 4.340 -0.000 0.000 0.200 268 Q C 2.880 178.730 176.000 -0.251 0.000 0.975 268 Q CA 1.036 56.732 55.803 -0.179 0.000 0.836 268 Q CB -0.490 28.186 28.738 -0.103 0.000 0.896 268 Q HN 0.530 nan 8.270 nan 0.000 0.428 269 Q N -0.144 119.455 119.800 -0.335 0.000 2.133 269 Q HA -0.140 4.200 4.340 -0.000 0.000 0.208 269 Q C 2.108 177.766 176.000 -0.570 0.000 0.991 269 Q CA 1.804 57.359 55.803 -0.414 0.000 0.867 269 Q CB -0.208 28.260 28.738 -0.450 0.000 0.911 269 Q HN 0.323 nan 8.270 nan 0.000 0.417 270 S N 0.904 116.080 115.700 -0.873 0.000 2.368 270 S HA -0.103 4.367 4.470 -0.000 0.000 0.225 270 S C 2.085 176.546 174.600 -0.233 0.000 1.030 270 S CA 0.933 58.761 58.200 -0.620 0.000 0.999 270 S CB -0.216 62.604 63.200 -0.634 0.000 0.844 270 S HN 0.285 nan 8.310 nan 0.000 0.459 271 I N 2.445 122.892 120.570 -0.205 0.000 2.127 271 I HA -0.195 3.975 4.170 -0.000 0.000 0.241 271 I C 2.018 178.143 176.117 0.012 0.000 1.075 271 I CA 1.503 62.770 61.300 -0.055 0.000 1.334 271 I CB -1.356 36.600 38.000 -0.073 0.000 1.040 271 I HN 0.204 nan 8.210 nan 0.000 0.405 272 D N 1.308 121.678 120.400 -0.050 0.000 2.133 272 D HA -0.186 4.454 4.640 -0.000 0.000 0.192 272 D C 2.402 178.710 176.300 0.014 0.000 1.001 272 D CA 1.202 55.188 54.000 -0.023 0.000 0.844 272 D CB -0.452 40.318 40.800 -0.050 0.000 0.944 272 D HN 0.298 nan 8.370 nan 0.000 0.447 273 L N -0.517 120.711 121.223 0.007 0.000 2.083 273 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 273 L C 2.496 179.462 176.870 0.160 0.000 1.083 273 L CA 0.870 55.748 54.840 0.063 0.000 0.752 273 L CB -0.190 41.897 42.059 0.047 0.000 0.899 273 L HN 0.283 nan 8.230 nan 0.000 0.433 274 W N 0.916 122.203 121.300 -0.022 0.000 2.408 274 W HA -0.167 4.493 4.660 0.001 0.000 0.311 274 W C 2.365 178.922 176.519 0.064 0.000 1.190 274 W CA 1.202 58.569 57.345 0.037 0.000 1.321 274 W CB -0.096 29.356 29.460 -0.012 0.000 1.143 274 W HN 0.036 nan 8.180 nan 0.000 0.501 275 I N 1.142 121.787 120.570 0.125 0.000 2.236 275 I HA -0.311 3.859 4.170 -0.000 0.000 0.249 275 I C 2.643 178.736 176.117 -0.040 0.000 1.102 275 I CA 1.781 63.089 61.300 0.015 0.000 1.365 275 I CB -1.152 36.870 38.000 0.035 0.000 1.051 275 I HN 0.024 nan 8.210 nan 0.000 0.420 276 G N -0.192 108.603 108.800 -0.008 0.000 2.480 276 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.216 276 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.216 276 G C 1.600 176.488 174.900 -0.021 0.000 1.200 276 G CA 0.887 45.980 45.100 -0.011 0.000 0.782 276 G HN 0.340 nan 8.290 nan 0.000 0.554 277 Y N 1.527 121.709 120.300 -0.196 0.000 2.224 277 Y HA -0.116 4.434 4.550 -0.000 0.000 0.289 277 Y C 2.510 178.227 175.900 -0.306 0.000 1.146 277 Y CA 1.585 59.531 58.100 -0.256 0.000 1.182 277 Y CB -0.269 37.909 38.460 -0.470 0.000 0.983 277 Y HN 0.230 nan 8.280 nan 0.000 0.524 278 D N -0.235 119.903 120.400 -0.436 0.000 2.116 278 D HA -0.212 4.428 4.640 -0.000 0.000 0.193 278 D C 2.205 178.347 176.300 -0.264 0.000 0.998 278 D CA 1.384 55.157 54.000 -0.379 0.000 0.836 278 D CB -0.004 40.645 40.800 -0.251 0.000 0.951 278 D HN 0.375 nan 8.370 nan 0.000 0.449 279 R N -0.418 119.981 120.500 -0.169 0.000 2.091 279 R HA -0.134 4.206 4.340 -0.000 0.000 0.238 279 R C 2.402 178.641 176.300 -0.101 0.000 1.136 279 R CA 0.868 56.904 56.100 -0.107 0.000 0.959 279 R CB -0.683 29.579 30.300 -0.063 0.000 0.856 279 R HN 0.504 nan 8.270 nan 0.000 0.437 280 H N 0.439 119.353 119.070 -0.261 0.000 2.560 280 H HA -0.017 4.539 4.556 -0.000 0.000 0.283 280 H C 0.504 175.635 175.328 -0.328 0.000 1.028 280 H CA 0.687 56.572 56.048 -0.271 0.000 1.221 280 H CB 0.285 29.881 29.762 -0.276 0.000 1.363 280 H HN 0.026 nan 8.280 nan 0.000 0.594 281 V N 0.000 119.670 119.914 -0.406 0.000 2.409 281 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 281 V CA 0.000 62.065 62.300 -0.392 0.000 1.235 281 V CB 0.000 31.531 31.823 -0.487 0.000 1.184 281 V HN 0.000 nan 8.190 nan 0.000 0.556