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 1urx_1_A DATA FIRST_RESID 21 DATA SEQUENCE QDWNGIPVPA NPGNGMTWQL QDNVSDSFNY TSSEGNRPTA FTSKWKPSYI DATA SEQUENCE NGWTGPGSTI FNAPQAWTNG SQLAIQAQPA GNGKSYNGII TSKNKIQYPV DATA SEQUENCE YMEIKAKIMD QVLANAFWTL TDDETQSIDI MEGYGSDRGG TWFAQRMHLS DATA SEQUENCE HHTFIRNPFT DYQPMGDATW YYNGGTPWRS AYHRYGCYWK DPFTLEYYID DATA SEQUENCE GVKVRTVTRA EIDPNNHLGG TGLNQATNII IDCENQTDWR PAATQEELAD DATA SEQUENCE DSKNIFWVDW IRVYKPVA 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 21 Q HA 0.000 nan 4.340 nan 0.000 0.214 21 Q C 0.000 175.451 176.000 -0.915 0.000 1.003 21 Q CA 0.000 55.233 55.803 -0.949 0.000 1.022 21 Q CB 0.000 27.626 28.738 -1.853 0.000 1.108 22 D N 0.381 120.260 120.400 -0.867 0.000 2.182 22 D HA -0.125 4.522 4.640 0.012 0.000 0.201 22 D C 1.566 177.544 176.300 -0.538 0.000 0.986 22 D CA 1.681 55.370 54.000 -0.518 0.000 0.847 22 D CB 0.025 40.675 40.800 -0.250 0.000 0.942 22 D HN 0.616 nan 8.370 nan 0.000 0.467 23 W N 1.088 121.968 121.300 -0.701 0.000 3.345 23 W HA 0.207 4.874 4.660 0.012 0.000 0.282 23 W C 0.276 176.621 176.519 -0.291 0.000 1.302 23 W CA -0.977 55.969 57.345 -0.664 0.000 1.724 23 W CB -1.337 27.486 29.460 -1.061 0.000 1.104 23 W HN -0.266 nan 8.180 nan 0.000 0.694 24 N N 1.750 120.228 118.700 -0.371 0.000 2.294 24 N HA 0.117 4.864 4.740 0.012 0.000 0.263 24 N C 1.454 176.936 175.510 -0.046 0.000 1.281 24 N CA 1.676 54.623 53.050 -0.172 0.000 0.846 24 N CB 0.197 38.551 38.487 -0.222 0.000 1.061 24 N HN 0.519 nan 8.380 nan 0.000 0.478 25 G N 3.364 112.172 108.800 0.014 0.000 2.179 25 G HA2 -0.256 3.712 3.960 0.012 0.000 0.260 25 G HA3 -0.256 3.712 3.960 0.012 0.000 0.260 25 G C 0.226 175.146 174.900 0.033 0.000 0.977 25 G CA 0.011 45.122 45.100 0.018 0.000 0.641 25 G HN 0.624 nan 8.290 nan 0.000 0.533 26 I N 2.834 123.439 120.570 0.059 0.000 2.337 26 I HA 0.267 4.445 4.170 0.012 0.000 0.291 26 I C -1.601 174.524 176.117 0.013 0.000 1.046 26 I CA -1.942 59.397 61.300 0.064 0.000 1.324 26 I CB 0.978 39.051 38.000 0.122 0.000 1.409 26 I HN -0.088 nan 8.210 nan 0.000 0.494 27 P HA 0.070 nan 4.420 nan 0.000 0.269 27 P C -0.438 176.711 177.300 -0.252 0.000 1.215 27 P CA -0.317 62.717 63.100 -0.111 0.000 0.780 27 P CB 0.516 32.170 31.700 -0.077 0.000 0.898 28 V N 5.115 124.743 119.914 -0.477 0.000 2.470 28 V HA 0.069 4.197 4.120 0.012 0.000 0.276 28 V C -0.825 174.818 176.094 -0.753 0.000 1.040 28 V CA -0.579 61.180 62.300 -0.903 0.000 1.008 28 V CB 0.606 31.436 31.823 -1.655 0.000 0.990 28 V HN 0.680 nan 8.190 nan 0.000 0.477 29 P HA 0.070 nan 4.420 nan 0.000 0.231 29 P C 0.462 177.426 177.300 -0.561 0.000 1.168 29 P CA 0.443 63.227 63.100 -0.526 0.000 0.779 29 P CB 0.471 31.944 31.700 -0.378 0.000 0.844 30 A N 0.934 123.157 122.820 -0.994 0.000 2.332 30 A HA 0.269 4.597 4.320 0.012 0.000 0.258 30 A C 0.341 177.957 177.584 0.052 0.000 1.087 30 A CA -0.319 51.442 52.037 -0.461 0.000 0.802 30 A CB -0.250 18.323 19.000 -0.712 0.000 1.042 30 A HN 0.024 nan 8.150 nan 0.000 0.489 31 N N 1.245 120.069 118.700 0.207 0.000 2.414 31 N HA 0.296 5.043 4.740 0.012 0.000 0.256 31 N C -1.900 173.650 175.510 0.068 0.000 1.029 31 N CA -2.073 51.076 53.050 0.165 0.000 0.948 31 N CB 1.284 39.863 38.487 0.153 0.000 1.102 31 N HN 0.283 nan 8.380 nan 0.000 0.496 32 P HA 0.187 nan 4.420 nan 0.000 0.241 32 P C 0.104 177.173 177.300 -0.385 0.000 1.191 32 P CA 0.367 62.964 63.100 -0.838 0.000 0.771 32 P CB 0.126 30.937 31.700 -1.481 0.000 0.929 33 G N 0.041 108.734 108.800 -0.178 0.000 2.539 33 G HA2 -0.138 3.830 3.960 0.012 0.000 0.686 33 G HA3 -0.138 3.830 3.960 0.012 0.000 0.686 33 G C -1.184 173.658 174.900 -0.097 0.000 1.258 33 G CA -1.037 44.006 45.100 -0.095 0.000 0.846 33 G HN 0.209 nan 8.290 nan 0.000 0.647 34 N N 0.311 118.978 118.700 -0.054 0.000 2.458 34 N HA 0.394 5.142 4.740 0.012 0.000 0.258 34 N C 1.348 176.820 175.510 -0.063 0.000 1.219 34 N CA 1.118 54.139 53.050 -0.049 0.000 0.902 34 N CB 0.712 39.182 38.487 -0.027 0.000 1.076 34 N HN 2.083 nan 8.380 nan 0.000 0.455 35 G N 1.183 109.945 108.800 -0.063 0.000 2.203 35 G HA2 -0.263 3.705 3.960 0.012 0.000 0.263 35 G HA3 -0.263 3.705 3.960 0.012 0.000 0.263 35 G C -0.185 174.659 174.900 -0.093 0.000 1.012 35 G CA 0.282 45.343 45.100 -0.065 0.000 0.749 35 G HN 0.381 nan 8.290 nan 0.000 0.512 36 M N -0.774 118.745 119.600 -0.136 0.000 2.662 36 M HA 0.764 5.252 4.480 0.012 0.000 0.310 36 M C 0.154 176.301 176.300 -0.256 0.000 1.204 36 M CA -0.597 54.582 55.300 -0.203 0.000 0.891 36 M CB 1.541 33.976 32.600 -0.275 0.000 1.732 36 M HN 0.163 nan 8.290 nan 0.000 0.467 37 T N -0.495 113.884 114.554 -0.291 0.000 2.804 37 T HA 0.711 5.068 4.350 0.012 0.000 0.290 37 T C -2.058 172.406 174.700 -0.393 0.000 1.099 37 T CA -0.367 61.553 62.100 -0.301 0.000 1.011 37 T CB 1.124 69.926 68.868 -0.111 0.000 1.291 37 T HN 0.557 nan 8.240 nan 0.000 0.523 38 W N 1.680 122.912 121.300 -0.113 0.000 2.469 38 W HA 0.650 5.317 4.660 0.012 0.000 0.320 38 W C 0.026 176.588 176.519 0.072 0.000 1.086 38 W CA -0.524 56.764 57.345 -0.094 0.000 1.211 38 W CB 1.116 30.359 29.460 -0.362 0.000 1.298 38 W HN 0.530 nan 8.180 nan 0.000 0.525 39 Q N 3.049 123.121 119.800 0.454 0.000 2.325 39 Q HA 0.415 4.762 4.340 0.012 0.000 0.270 39 Q C -1.086 175.129 176.000 0.357 0.000 1.020 39 Q CA -1.078 54.935 55.803 0.351 0.000 0.785 39 Q CB 1.534 30.375 28.738 0.171 0.000 1.259 39 Q HN 0.571 nan 8.270 nan 0.000 0.452 40 L N 3.486 124.833 121.223 0.206 0.000 2.525 40 L HA 0.034 4.382 4.340 0.012 0.000 0.278 40 L C -0.594 176.216 176.870 -0.100 0.000 1.218 40 L CA 0.812 55.517 54.840 -0.225 0.000 0.878 40 L CB 0.684 42.630 42.059 -0.188 0.000 1.127 40 L HN 0.620 nan 8.230 nan 0.000 0.492 41 Q N 4.223 123.930 119.800 -0.155 0.000 2.421 41 Q HA 0.119 4.467 4.340 0.012 0.000 0.242 41 Q C 0.291 176.235 176.000 -0.092 0.000 1.024 41 Q CA -0.293 55.461 55.803 -0.081 0.000 0.891 41 Q CB 0.963 29.670 28.738 -0.051 0.000 1.222 41 Q HN 0.660 nan 8.270 nan 0.000 0.483 42 D N 1.714 122.076 120.400 -0.063 0.000 2.149 42 D HA -0.172 4.475 4.640 0.012 0.000 0.198 42 D C 1.205 177.456 176.300 -0.081 0.000 0.990 42 D CA 1.338 55.309 54.000 -0.048 0.000 0.839 42 D CB 0.175 40.953 40.800 -0.037 0.000 0.948 42 D HN 0.551 nan 8.370 nan 0.000 0.460 43 N N 0.381 119.011 118.700 -0.117 0.000 2.461 43 N HA -0.089 4.659 4.740 0.012 0.000 0.188 43 N C 1.076 176.409 175.510 -0.295 0.000 1.134 43 N CA 0.460 53.394 53.050 -0.193 0.000 0.878 43 N CB 0.029 38.410 38.487 -0.178 0.000 0.972 43 N HN 0.217 nan 8.380 nan 0.000 0.456 44 V N -4.708 115.093 119.914 -0.189 0.000 3.199 44 V HA 0.484 4.611 4.120 0.012 0.000 0.331 44 V C -0.073 176.077 176.094 0.094 0.000 1.446 44 V CA -0.638 61.574 62.300 -0.146 0.000 1.120 44 V CB -0.490 31.316 31.823 -0.028 0.000 1.051 44 V HN 0.065 nan 8.190 nan 0.000 0.495 45 S N 1.291 117.017 115.700 0.044 0.000 2.532 45 S HA 0.826 5.303 4.470 0.012 0.000 0.301 45 S C -1.205 173.514 174.600 0.199 0.000 1.083 45 S CA -0.298 57.953 58.200 0.085 0.000 1.025 45 S CB 2.246 65.416 63.200 -0.050 0.000 1.056 45 S HN 0.549 nan 8.310 nan 0.000 0.494 46 D N -0.081 120.431 120.400 0.187 0.000 2.871 46 D HA 0.282 4.929 4.640 0.012 0.000 0.209 46 D C -0.215 176.023 176.300 -0.102 0.000 1.292 46 D CA -0.385 53.590 54.000 -0.042 0.000 0.869 46 D CB 1.849 42.452 40.800 -0.328 0.000 1.663 46 D HN 0.305 nan 8.370 nan 0.000 0.557 47 S N 1.934 117.650 115.700 0.025 0.000 2.558 47 S HA 0.112 4.590 4.470 0.012 0.000 0.217 47 S C 0.708 175.380 174.600 0.119 0.000 0.975 47 S CA -0.264 57.998 58.200 0.104 0.000 0.912 47 S CB -0.355 62.799 63.200 -0.077 0.000 0.776 47 S HN 0.612 nan 8.310 nan 0.000 0.526 48 F N 1.012 121.037 119.950 0.124 0.000 3.084 48 F HA -0.194 4.340 4.527 0.012 0.000 0.286 48 F C 0.116 175.665 175.800 -0.417 0.000 0.855 48 F CA -0.099 57.731 58.000 -0.284 0.000 1.091 48 F CB -2.082 36.805 39.000 -0.188 0.000 1.177 48 F HN 0.164 nan 8.300 nan 0.000 0.542 49 N N 1.527 120.216 118.700 -0.018 0.000 3.259 49 N HA 0.237 4.985 4.740 0.012 0.000 0.308 49 N C -0.615 174.987 175.510 0.152 0.000 1.334 49 N CA 0.301 53.377 53.050 0.043 0.000 1.202 49 N CB -0.168 38.359 38.487 0.066 0.000 1.485 49 N HN 0.603 nan 8.380 nan 0.000 0.549 50 Y N -3.439 116.964 120.300 0.171 0.000 2.609 50 Y HA 0.527 5.084 4.550 0.012 0.000 0.336 50 Y C -0.465 175.532 175.900 0.161 0.000 1.129 50 Y CA -1.331 56.859 58.100 0.150 0.000 1.040 50 Y CB 0.553 39.108 38.460 0.159 0.000 1.310 50 Y HN -0.229 nan 8.280 nan 0.000 0.460 51 T N 2.799 117.544 114.554 0.319 0.000 2.795 51 T HA 0.676 5.034 4.350 0.012 0.000 0.282 51 T C -0.578 174.284 174.700 0.271 0.000 0.980 51 T CA -0.354 61.888 62.100 0.236 0.000 1.012 51 T CB 0.722 69.688 68.868 0.162 0.000 0.936 51 T HN 0.918 nan 8.240 nan 0.000 0.457 52 S N 1.731 117.568 115.700 0.229 0.000 2.588 52 S HA 0.901 5.379 4.470 0.012 0.000 0.269 52 S C -0.827 173.829 174.600 0.094 0.000 1.157 52 S CA -0.728 57.561 58.200 0.148 0.000 0.824 52 S CB 1.888 65.181 63.200 0.156 0.000 1.126 52 S HN 1.079 nan 8.310 nan 0.000 0.464 53 S N -0.240 115.470 115.700 0.017 0.000 2.656 53 S HA 0.471 4.949 4.470 0.012 0.000 0.265 53 S C -1.242 173.344 174.600 -0.023 0.000 1.132 53 S CA -0.974 57.231 58.200 0.009 0.000 0.819 53 S CB 0.696 63.867 63.200 -0.049 0.000 1.119 53 S HN 1.074 nan 8.310 nan 0.000 0.476 54 E N 0.096 120.282 120.200 -0.022 0.000 2.558 54 E HA 0.326 4.684 4.350 0.012 0.000 0.255 54 E C 1.346 177.936 176.600 -0.017 0.000 0.968 54 E CA 1.441 57.833 56.400 -0.014 0.000 0.939 54 E CB -0.327 29.360 29.700 -0.022 0.000 0.921 54 E HN 1.687 nan 8.360 nan 0.000 0.477 55 G N 4.319 113.119 108.800 0.001 0.000 2.184 55 G HA2 -0.315 3.652 3.960 0.012 0.000 0.264 55 G HA3 -0.315 3.652 3.960 0.012 0.000 0.264 55 G C 0.296 175.202 174.900 0.010 0.000 0.975 55 G CA 0.522 45.624 45.100 0.004 0.000 0.642 55 G HN 0.636 nan 8.290 nan 0.000 0.536 56 N N -0.370 118.338 118.700 0.014 0.000 2.673 56 N HA 0.239 4.987 4.740 0.012 0.000 0.265 56 N C -0.241 175.291 175.510 0.037 0.000 1.709 56 N CA -0.456 52.610 53.050 0.026 0.000 0.792 56 N CB 0.258 38.758 38.487 0.022 0.000 1.286 56 N HN 0.389 nan 8.380 nan 0.000 0.506 57 R N 1.666 122.197 120.500 0.052 0.000 2.247 57 R HA 0.433 4.780 4.340 0.012 0.000 0.329 57 R C -2.147 174.223 176.300 0.118 0.000 1.014 57 R CA -1.348 54.804 56.100 0.088 0.000 0.907 57 R CB 1.170 31.552 30.300 0.136 0.000 1.146 57 R HN 0.345 nan 8.270 nan 0.000 0.499 58 P HA 0.147 nan 4.420 nan 0.000 0.278 58 P C 0.313 177.644 177.300 0.051 0.000 1.266 58 P CA -0.422 62.708 63.100 0.050 0.000 0.807 58 P CB 0.909 32.603 31.700 -0.010 0.000 1.094 59 T N 0.421 114.974 114.554 -0.002 0.000 2.759 59 T HA -0.156 4.201 4.350 0.012 0.000 0.269 59 T C 1.844 176.506 174.700 -0.065 0.000 1.042 59 T CA 1.945 64.033 62.100 -0.020 0.000 1.140 59 T CB -0.782 68.066 68.868 -0.033 0.000 0.864 59 T HN 0.552 nan 8.240 nan 0.000 0.455 60 A N 0.445 123.166 122.820 -0.165 0.000 2.024 60 A HA -0.048 4.279 4.320 0.012 0.000 0.220 60 A C 1.948 179.430 177.584 -0.171 0.000 1.164 60 A CA 1.331 53.197 52.037 -0.286 0.000 0.643 60 A CB -0.721 17.906 19.000 -0.621 0.000 0.806 60 A HN 0.535 nan 8.150 nan 0.000 0.451 61 F N 0.840 120.671 119.950 -0.198 0.000 2.243 61 F HA -0.025 4.508 4.527 0.010 0.000 0.287 61 F C 2.649 178.556 175.800 0.179 0.000 1.067 61 F CA 2.013 60.147 58.000 0.223 0.000 1.304 61 F CB -0.398 38.805 39.000 0.338 0.000 1.087 61 F HN 0.243 nan 8.300 nan 0.000 0.513 62 T N -1.872 112.790 114.554 0.180 0.000 3.035 62 T HA -0.084 4.273 4.350 0.012 0.000 0.268 62 T C 2.058 176.704 174.700 -0.090 0.000 1.109 62 T CA 0.939 63.076 62.100 0.061 0.000 1.119 62 T CB -0.945 68.005 68.868 0.137 0.000 0.900 62 T HN 0.353 nan 8.240 nan 0.000 0.503 63 S N 1.516 117.142 115.700 -0.124 0.000 2.428 63 S HA 0.051 4.529 4.470 0.012 0.000 0.230 63 S C 1.828 176.243 174.600 -0.309 0.000 1.014 63 S CA 0.386 58.482 58.200 -0.173 0.000 0.957 63 S CB -0.240 62.871 63.200 -0.147 0.000 0.784 63 S HN 0.636 nan 8.310 nan 0.000 0.499 64 K N -1.060 119.038 120.400 -0.503 0.000 2.436 64 K HA 0.277 4.605 4.320 0.012 0.000 0.198 64 K C -0.691 175.250 176.600 -1.098 0.000 1.174 64 K CA 0.026 55.745 56.287 -0.947 0.000 0.951 64 K CB 0.531 32.200 32.500 -1.384 0.000 1.040 64 K HN 0.406 nan 8.250 nan 0.000 0.536 65 W N 2.238 123.295 121.300 -0.405 0.000 3.033 65 W HA 0.357 5.023 4.660 0.011 0.000 0.336 65 W C -0.946 175.311 176.519 -0.437 0.000 1.173 65 W CA -1.069 55.979 57.345 -0.496 0.000 1.185 65 W CB 1.112 30.080 29.460 -0.819 0.000 1.425 65 W HN -0.286 nan 8.180 nan 0.000 0.536 66 K N 1.061 121.499 120.400 0.064 0.000 2.375 66 K HA 0.534 4.861 4.320 0.012 0.000 0.249 66 K C -2.597 174.145 176.600 0.237 0.000 0.942 66 K CA -1.898 54.480 56.287 0.152 0.000 0.806 66 K CB 2.951 35.507 32.500 0.092 0.000 1.227 66 K HN 0.062 nan 8.250 nan 0.000 0.430 67 P HA 0.022 nan 4.420 nan 0.000 0.220 67 P C -1.062 176.317 177.300 0.132 0.000 1.793 67 P CA -0.044 63.204 63.100 0.247 0.000 0.917 67 P CB -0.160 31.695 31.700 0.259 0.000 1.755 68 S N -0.933 114.821 115.700 0.089 0.000 2.625 68 S HA 0.426 4.903 4.470 0.012 0.000 0.271 68 S C -0.788 173.825 174.600 0.021 0.000 1.161 68 S CA -0.823 57.416 58.200 0.065 0.000 0.820 68 S CB 1.027 64.291 63.200 0.105 0.000 1.137 68 S HN 0.019 nan 8.310 nan 0.000 0.470 69 Y N 1.774 121.998 120.300 -0.126 0.000 2.279 69 Y HA 0.355 4.911 4.550 0.010 0.000 0.350 69 Y C 1.821 177.721 175.900 -0.001 0.000 1.288 69 Y CA -0.124 57.908 58.100 -0.114 0.000 1.547 69 Y CB 0.360 38.829 38.460 0.016 0.000 1.381 69 Y HN 0.762 nan 8.280 nan 0.000 0.630 70 I N -0.018 120.057 120.570 -0.826 0.000 3.001 70 I HA 0.024 4.201 4.170 0.012 0.000 0.268 70 I C -0.317 175.643 176.117 -0.262 0.000 1.267 70 I CA 0.837 61.830 61.300 -0.512 0.000 1.472 70 I CB -0.562 37.085 38.000 -0.588 0.000 1.089 70 I HN 0.632 nan 8.210 nan 0.000 0.468 71 N N -0.291 118.336 118.700 -0.122 0.000 3.418 71 N HA 0.322 5.069 4.740 0.012 0.000 0.316 71 N C 0.733 176.441 175.510 0.329 0.000 1.601 71 N CA -0.169 52.952 53.050 0.118 0.000 0.805 71 N CB 0.142 38.696 38.487 0.111 0.000 1.873 71 N HN -0.176 nan 8.380 nan 0.000 0.615 72 G N -1.671 107.304 108.800 0.291 0.000 2.679 72 G HA2 -0.093 3.874 3.960 0.012 0.000 0.212 72 G HA3 -0.093 3.874 3.960 0.012 0.000 0.212 72 G C -0.371 174.756 174.900 0.377 0.000 1.137 72 G CA -0.139 45.131 45.100 0.284 0.000 0.787 72 G HN 0.485 nan 8.290 nan 0.000 0.534 73 W N 2.631 124.097 121.300 0.276 0.000 2.223 73 W HA 0.282 4.947 4.660 0.009 0.000 0.334 73 W C 1.374 177.986 176.519 0.155 0.000 1.334 73 W CA 0.442 57.877 57.345 0.150 0.000 1.246 73 W CB 0.894 30.403 29.460 0.081 0.000 1.184 73 W HN -0.020 nan 8.180 nan 0.000 0.563 74 T N 2.859 117.199 114.554 -0.357 0.000 3.105 74 T HA 0.507 4.864 4.350 0.012 0.000 0.253 74 T C 0.655 174.608 174.700 -1.246 0.000 1.047 74 T CA 0.253 62.092 62.100 -0.435 0.000 0.944 74 T CB -0.529 68.194 68.868 -0.242 0.000 1.016 74 T HN 1.250 nan 8.240 nan 0.000 0.544 75 G N 2.017 109.483 108.800 -2.223 0.000 2.497 75 G HA2 0.192 4.159 3.960 0.012 0.000 0.686 75 G HA3 0.192 4.159 3.960 0.012 0.000 0.686 75 G C -3.381 170.592 174.900 -1.545 0.000 1.288 75 G CA -0.815 42.812 45.100 -2.455 0.000 0.899 75 G HN 0.275 nan 8.290 nan 0.000 0.608 76 P HA 0.565 nan 4.420 nan 0.000 0.284 76 P C 1.219 178.391 177.300 -0.213 0.000 1.258 76 P CA 1.398 64.390 63.100 -0.180 0.000 0.824 76 P CB 1.310 33.062 31.700 0.085 0.000 1.038 77 G N 2.256 110.992 108.800 -0.108 0.000 2.574 77 G HA2 -0.294 3.673 3.960 0.012 0.000 0.301 77 G HA3 -0.294 3.673 3.960 0.012 0.000 0.301 77 G C 0.767 175.571 174.900 -0.160 0.000 1.166 77 G CA 0.588 45.627 45.100 -0.102 0.000 0.971 77 G HN 0.515 nan 8.290 nan 0.000 0.542 78 S N 1.391 116.986 115.700 -0.174 0.000 2.582 78 S HA 0.423 4.900 4.470 0.012 0.000 0.234 78 S C 0.580 175.032 174.600 -0.246 0.000 0.961 78 S CA 0.791 58.876 58.200 -0.191 0.000 0.953 78 S CB 0.457 63.562 63.200 -0.159 0.000 0.800 78 S HN 0.781 nan 8.310 nan 0.000 0.471 79 T N 2.688 117.048 114.554 -0.323 0.000 2.897 79 T HA 0.477 4.835 4.350 0.012 0.000 0.294 79 T C -0.040 174.383 174.700 -0.463 0.000 1.004 79 T CA 0.101 61.946 62.100 -0.425 0.000 1.106 79 T CB 0.566 69.040 68.868 -0.657 0.000 0.949 79 T HN 0.164 nan 8.240 nan 0.000 0.520 80 I N 3.531 123.893 120.570 -0.347 0.000 2.521 80 I HA 0.282 4.459 4.170 0.012 0.000 0.277 80 I C -0.631 175.467 176.117 -0.032 0.000 1.054 80 I CA -0.796 60.376 61.300 -0.213 0.000 1.117 80 I CB 0.680 38.656 38.000 -0.040 0.000 1.217 80 I HN 0.443 nan 8.210 nan 0.000 0.469 81 F N 3.844 123.753 119.950 -0.069 0.000 2.607 81 F HA 0.159 4.692 4.527 0.010 0.000 0.374 81 F C 0.727 176.557 175.800 0.050 0.000 1.104 81 F CA 0.178 58.173 58.000 -0.008 0.000 1.296 81 F CB 0.036 39.018 39.000 -0.030 0.000 1.085 81 F HN 0.472 nan 8.300 nan 0.000 0.584 82 N N 0.644 119.504 118.700 0.267 0.000 2.537 82 N HA 0.461 5.208 4.740 0.012 0.000 0.281 82 N C 0.155 175.724 175.510 0.098 0.000 1.097 82 N CA 0.017 53.145 53.050 0.129 0.000 0.964 82 N CB 1.606 40.126 38.487 0.055 0.000 1.588 82 N HN 0.476 nan 8.380 nan 0.000 0.511 83 A N 4.216 127.080 122.820 0.073 0.000 1.940 83 A HA 0.007 4.334 4.320 0.012 0.000 0.219 83 A C -0.799 176.828 177.584 0.072 0.000 1.176 83 A CA 1.554 53.639 52.037 0.081 0.000 0.631 83 A CB -1.140 17.906 19.000 0.077 0.000 0.814 83 A HN 0.689 nan 8.150 nan 0.000 0.446 84 P HA -0.113 nan 4.420 nan 0.000 0.221 84 P C 0.881 178.259 177.300 0.131 0.000 1.145 84 P CA 1.122 64.244 63.100 0.037 0.000 0.795 84 P CB -0.042 31.638 31.700 -0.034 0.000 0.775 85 Q N -1.073 118.811 119.800 0.139 0.000 2.365 85 Q HA 0.256 4.604 4.340 0.012 0.000 0.203 85 Q C 0.362 176.450 176.000 0.147 0.000 0.929 85 Q CA -0.008 55.916 55.803 0.201 0.000 0.948 85 Q CB -0.265 28.563 28.738 0.149 0.000 1.043 85 Q HN 0.108 nan 8.270 nan 0.000 0.505 86 A N 0.982 123.876 122.820 0.123 0.000 2.288 86 A HA 0.711 5.038 4.320 0.012 0.000 0.320 86 A C -1.020 176.596 177.584 0.054 0.000 1.217 86 A CA -0.651 51.371 52.037 -0.024 0.000 0.840 86 A CB 0.549 19.557 19.000 0.013 0.000 1.179 86 A HN 0.351 nan 8.150 nan 0.000 0.504 87 W N 0.778 121.956 121.300 -0.203 0.000 2.989 87 W HA 0.656 5.323 4.660 0.011 0.000 0.344 87 W C -1.140 175.267 176.519 -0.188 0.000 1.233 87 W CA -0.159 57.060 57.345 -0.210 0.000 1.187 87 W CB 0.587 29.966 29.460 -0.135 0.000 1.443 87 W HN 0.989 nan 8.180 nan 0.000 0.573 88 T N -0.419 114.218 114.554 0.138 0.000 2.907 88 T HA 0.360 4.717 4.350 0.012 0.000 0.292 88 T C -0.125 174.742 174.700 0.278 0.000 1.043 88 T CA -0.645 61.476 62.100 0.034 0.000 1.003 88 T CB 1.961 70.757 68.868 -0.121 0.000 1.084 88 T HN 0.499 nan 8.240 nan 0.000 0.483 89 N N -0.334 118.502 118.700 0.227 0.000 2.235 89 N HA 0.329 5.076 4.740 0.012 0.000 0.231 89 N C 1.301 176.899 175.510 0.147 0.000 1.177 89 N CA 0.154 53.384 53.050 0.300 0.000 0.874 89 N CB 0.300 39.038 38.487 0.418 0.000 1.097 89 N HN 1.368 nan 8.380 nan 0.000 0.518 90 G N -0.362 108.491 108.800 0.088 0.000 2.232 90 G HA2 -0.317 3.651 3.960 0.012 0.000 0.226 90 G HA3 -0.317 3.651 3.960 0.012 0.000 0.226 90 G C 0.755 175.671 174.900 0.028 0.000 0.996 90 G CA 0.678 45.818 45.100 0.065 0.000 0.626 90 G HN 0.941 nan 8.290 nan 0.000 0.509 91 S N -1.667 114.039 115.700 0.010 0.000 2.658 91 S HA 0.447 4.924 4.470 0.012 0.000 0.277 91 S C 0.341 174.964 174.600 0.038 0.000 1.078 91 S CA 0.681 58.886 58.200 0.008 0.000 1.124 91 S CB 0.715 63.898 63.200 -0.027 0.000 1.016 91 S HN 0.603 nan 8.310 nan 0.000 0.543 92 Q N 0.616 120.430 119.800 0.023 0.000 2.421 92 Q HA 0.590 4.938 4.340 0.012 0.000 0.280 92 Q C -1.914 174.037 176.000 -0.081 0.000 1.085 92 Q CA -0.901 54.931 55.803 0.049 0.000 0.807 92 Q CB 2.570 31.365 28.738 0.094 0.000 1.405 92 Q HN 0.332 nan 8.270 nan 0.000 0.419 93 L N 1.335 122.311 121.223 -0.411 0.000 2.331 93 L HA 0.555 4.903 4.340 0.012 0.000 0.278 93 L C -0.970 175.528 176.870 -0.620 0.000 1.106 93 L CA 0.239 54.633 54.840 -0.745 0.000 0.824 93 L CB 0.843 42.033 42.059 -1.449 0.000 1.142 93 L HN 0.723 nan 8.230 nan 0.000 0.443 94 A N 6.781 129.027 122.820 -0.957 0.000 2.249 94 A HA 0.605 4.932 4.320 0.012 0.000 0.314 94 A C -0.594 176.375 177.584 -1.024 0.000 1.290 94 A CA -0.556 50.631 52.037 -1.417 0.000 0.893 94 A CB 0.127 17.630 19.000 -2.496 0.000 1.165 94 A HN 0.590 nan 8.150 nan 0.000 0.530 95 I N 3.021 123.153 120.570 -0.731 0.000 2.306 95 I HA 0.268 4.445 4.170 0.012 0.000 0.288 95 I C 0.297 176.250 176.117 -0.274 0.000 1.036 95 I CA 0.236 61.310 61.300 -0.376 0.000 1.221 95 I CB 0.707 38.598 38.000 -0.182 0.000 1.385 95 I HN 0.825 nan 8.210 nan 0.000 0.472 96 Q N 4.272 123.958 119.800 -0.190 0.000 2.257 96 Q HA 0.799 5.146 4.340 0.012 0.000 0.262 96 Q C -0.973 175.041 176.000 0.022 0.000 0.997 96 Q CA -0.662 55.093 55.803 -0.081 0.000 0.873 96 Q CB 2.682 31.459 28.738 0.065 0.000 1.312 96 Q HN 0.763 nan 8.270 nan 0.000 0.450 97 A N 2.566 125.401 122.820 0.024 0.000 2.337 97 A HA 0.708 5.036 4.320 0.012 0.000 0.331 97 A C -1.171 176.454 177.584 0.069 0.000 1.137 97 A CA -0.549 51.516 52.037 0.047 0.000 0.807 97 A CB 1.699 20.703 19.000 0.007 0.000 1.250 97 A HN 0.684 nan 8.150 nan 0.000 0.468 98 Q N -0.164 119.692 119.800 0.093 0.000 2.456 98 Q HA 0.461 4.808 4.340 0.012 0.000 0.284 98 Q C -2.868 173.159 176.000 0.044 0.000 1.061 98 Q CA -1.955 53.910 55.803 0.104 0.000 0.799 98 Q CB 1.883 30.737 28.738 0.193 0.000 1.445 98 Q HN 0.420 nan 8.270 nan 0.000 0.411 99 P HA 0.132 nan 4.420 nan 0.000 0.271 99 P C -0.555 176.670 177.300 -0.126 0.000 1.216 99 P CA 0.279 63.348 63.100 -0.052 0.000 0.771 99 P CB 0.639 32.330 31.700 -0.016 0.000 0.864 100 A N 3.022 125.636 122.820 -0.344 0.000 2.431 100 A HA 0.576 4.904 4.320 0.012 0.000 0.239 100 A C 0.912 178.325 177.584 -0.285 0.000 1.230 100 A CA 0.470 52.131 52.037 -0.626 0.000 0.928 100 A CB -0.772 17.480 19.000 -1.247 0.000 1.006 100 A HN 0.741 nan 8.150 nan 0.000 0.520 101 G N 0.068 108.765 108.800 -0.171 0.000 2.814 101 G HA2 -0.085 3.882 3.960 0.012 0.000 0.677 101 G HA3 -0.085 3.882 3.960 0.012 0.000 0.677 101 G C 0.018 174.846 174.900 -0.121 0.000 1.429 101 G CA -0.109 44.926 45.100 -0.108 0.000 0.868 101 G HN 1.099 nan 8.290 nan 0.000 0.553 102 N N -1.078 117.570 118.700 -0.086 0.000 2.725 102 N HA -0.006 4.741 4.740 0.012 0.000 0.249 102 N C 1.649 177.101 175.510 -0.096 0.000 1.103 102 N CA 2.338 55.340 53.050 -0.081 0.000 0.707 102 N CB -0.970 37.470 38.487 -0.079 0.000 1.043 102 N HN 2.556 nan 8.380 nan 0.000 0.553 103 G N -1.429 107.312 108.800 -0.098 0.000 2.155 103 G HA2 -0.384 3.583 3.960 0.012 0.000 0.257 103 G HA3 -0.384 3.583 3.960 0.012 0.000 0.257 103 G C 0.079 174.900 174.900 -0.131 0.000 0.983 103 G CA 1.082 46.121 45.100 -0.102 0.000 0.676 103 G HN 0.526 nan 8.290 nan 0.000 0.528 104 K N -0.146 120.154 120.400 -0.167 0.000 2.280 104 K HA 0.750 5.077 4.320 0.012 0.000 0.234 104 K C 0.172 176.615 176.600 -0.261 0.000 1.028 104 K CA -0.131 56.027 56.287 -0.215 0.000 0.882 104 K CB 1.718 34.070 32.500 -0.247 0.000 1.194 104 K HN 0.395 nan 8.250 nan 0.000 0.458 105 S N -0.252 115.279 115.700 -0.282 0.000 2.599 105 S HA 0.466 4.944 4.470 0.012 0.000 0.294 105 S C -1.037 173.358 174.600 -0.342 0.000 1.094 105 S CA -0.898 57.141 58.200 -0.269 0.000 0.931 105 S CB 0.496 63.608 63.200 -0.146 0.000 1.093 105 S HN 0.460 nan 8.310 nan 0.000 0.488 106 Y N 0.892 121.165 120.300 -0.044 0.000 2.310 106 Y HA 0.496 5.054 4.550 0.013 0.000 0.326 106 Y C 0.197 176.099 175.900 0.004 0.000 1.151 106 Y CA -0.488 57.599 58.100 -0.022 0.000 1.195 106 Y CB 1.282 39.744 38.460 0.002 0.000 1.210 106 Y HN 0.715 nan 8.280 nan 0.000 0.483 107 N N 0.484 119.313 118.700 0.215 0.000 2.371 107 N HA 0.380 5.127 4.740 0.012 0.000 0.291 107 N C -0.503 175.165 175.510 0.263 0.000 1.053 107 N CA -0.629 52.538 53.050 0.194 0.000 0.870 107 N CB 1.762 40.347 38.487 0.164 0.000 1.503 107 N HN 0.758 nan 8.380 nan 0.000 0.485 108 G N 0.865 109.767 108.800 0.170 0.000 2.527 108 G HA2 0.575 4.542 3.960 0.012 0.000 0.248 108 G HA3 0.575 4.542 3.960 0.012 0.000 0.248 108 G C -0.528 174.435 174.900 0.106 0.000 1.231 108 G CA -0.059 45.108 45.100 0.113 0.000 0.838 108 G HN 0.636 nan 8.290 nan 0.000 0.570 109 I N 1.158 121.743 120.570 0.025 0.000 2.753 109 I HA 0.518 4.695 4.170 0.012 0.000 0.291 109 I C -0.975 175.126 176.117 -0.026 0.000 1.425 109 I CA -1.189 60.075 61.300 -0.059 0.000 1.039 109 I CB 1.959 39.743 38.000 -0.360 0.000 1.349 109 I HN 0.644 nan 8.210 nan 0.000 0.430 110 I N 3.425 123.975 120.570 -0.033 0.000 2.740 110 I HA 0.845 5.022 4.170 0.012 0.000 0.303 110 I C -0.734 175.390 176.117 0.013 0.000 1.044 110 I CA -0.355 60.960 61.300 0.025 0.000 1.064 110 I CB 2.342 40.348 38.000 0.011 0.000 1.249 110 I HN 0.621 nan 8.210 nan 0.000 0.433 111 T N 0.321 114.924 114.554 0.082 0.000 2.906 111 T HA 0.552 4.909 4.350 0.012 0.000 0.295 111 T C -0.115 174.715 174.700 0.217 0.000 1.061 111 T CA -0.661 61.482 62.100 0.072 0.000 1.000 111 T CB 1.467 70.293 68.868 -0.069 0.000 1.103 111 T HN 0.879 nan 8.240 nan 0.000 0.486 112 S N 1.198 117.028 115.700 0.218 0.000 2.564 112 S HA 0.297 4.774 4.470 0.012 0.000 0.278 112 S C 0.741 175.303 174.600 -0.065 0.000 1.333 112 S CA -0.801 57.456 58.200 0.095 0.000 1.048 112 S CB 0.789 64.028 63.200 0.064 0.000 0.900 112 S HN 0.794 nan 8.310 nan 0.000 0.505 113 K N 1.257 121.547 120.400 -0.183 0.000 2.400 113 K HA 0.135 4.462 4.320 0.012 0.000 0.194 113 K C 0.005 176.519 176.600 -0.143 0.000 1.033 113 K CA 0.310 56.505 56.287 -0.154 0.000 1.021 113 K CB -0.008 32.378 32.500 -0.189 0.000 0.808 113 K HN 0.588 nan 8.250 nan 0.000 0.505 114 N N 1.164 119.763 118.700 -0.167 0.000 2.319 114 N HA 0.177 4.924 4.740 0.012 0.000 0.305 114 N C -0.706 174.760 175.510 -0.074 0.000 1.103 114 N CA -0.481 52.494 53.050 -0.125 0.000 0.815 114 N CB 1.691 40.085 38.487 -0.156 0.000 1.288 114 N HN -0.187 nan 8.380 nan 0.000 0.493 115 K N 1.356 121.729 120.400 -0.045 0.000 2.098 115 K HA 0.521 4.849 4.320 0.012 0.000 0.257 115 K C 0.303 176.911 176.600 0.012 0.000 0.999 115 K CA -0.366 55.919 56.287 -0.003 0.000 0.924 115 K CB 1.159 33.660 32.500 0.000 0.000 1.028 115 K HN 0.619 nan 8.250 nan 0.000 0.466 116 I N -2.235 118.379 120.570 0.073 0.000 3.002 116 I HA 0.519 4.696 4.170 0.012 0.000 0.310 116 I C -0.778 175.395 176.117 0.094 0.000 1.087 116 I CA -0.997 60.351 61.300 0.080 0.000 1.017 116 I CB 2.314 40.405 38.000 0.152 0.000 1.226 116 I HN 0.468 nan 8.210 nan 0.000 0.443 117 Q N 1.990 121.716 119.800 -0.123 0.000 2.391 117 Q HA 0.332 4.679 4.340 0.012 0.000 0.279 117 Q C -1.628 173.835 176.000 -0.895 0.000 1.028 117 Q CA -0.903 54.603 55.803 -0.495 0.000 0.836 117 Q CB 2.410 30.906 28.738 -0.403 0.000 1.414 117 Q HN 0.692 nan 8.270 nan 0.000 0.397 118 Y N 1.182 120.550 120.300 -1.554 0.000 2.757 118 Y HA 0.300 4.857 4.550 0.012 0.000 0.344 118 Y C -2.344 173.268 175.900 -0.479 0.000 1.263 118 Y CA -1.330 56.077 58.100 -1.154 0.000 1.493 118 Y CB -0.551 37.093 38.460 -1.358 0.000 1.342 118 Y HN 0.323 nan 8.280 nan 0.000 0.627 119 P HA 0.321 nan 4.420 nan 0.000 0.280 119 P C -1.207 176.193 177.300 0.166 0.000 1.244 119 P CA -0.337 62.797 63.100 0.057 0.000 0.784 119 P CB 2.022 33.850 31.700 0.213 0.000 0.913 120 V N 4.507 124.634 119.914 0.354 0.000 2.924 120 V HA 0.364 4.492 4.120 0.012 0.000 0.300 120 V C -2.053 174.365 176.094 0.541 0.000 1.227 120 V CA -0.765 61.761 62.300 0.378 0.000 0.954 120 V CB 2.051 33.984 31.823 0.183 0.000 1.055 120 V HN 0.483 nan 8.190 nan 0.000 0.429 121 Y N 7.937 128.386 120.300 0.249 0.000 2.331 121 Y HA 0.822 5.379 4.550 0.013 0.000 0.338 121 Y C -0.132 175.823 175.900 0.091 0.000 0.992 121 Y CA -0.811 57.300 58.100 0.019 0.000 1.121 121 Y CB 1.664 39.742 38.460 -0.636 0.000 1.184 121 Y HN 0.749 nan 8.280 nan 0.000 0.469 122 M N 4.620 123.902 119.600 -0.530 0.000 2.393 122 M HA 0.645 5.132 4.480 0.012 0.000 0.299 122 M C -1.817 174.343 176.300 -0.232 0.000 1.103 122 M CA -0.755 54.433 55.300 -0.188 0.000 0.910 122 M CB 2.717 35.376 32.600 0.098 0.000 1.659 122 M HN 0.709 nan 8.290 nan 0.000 0.445 123 E N 3.734 123.969 120.200 0.060 0.000 2.335 123 E HA 0.687 5.044 4.350 0.012 0.000 0.280 123 E C -1.907 174.770 176.600 0.129 0.000 0.918 123 E CA -0.764 55.731 56.400 0.159 0.000 0.765 123 E CB 3.016 32.821 29.700 0.175 0.000 1.218 123 E HN 0.908 nan 8.360 nan 0.000 0.425 124 I N 0.055 120.619 120.570 -0.010 0.000 2.740 124 I HA 0.594 4.771 4.170 0.012 0.000 0.303 124 I C -0.976 174.898 176.117 -0.404 0.000 1.044 124 I CA -1.010 60.124 61.300 -0.276 0.000 1.064 124 I CB 2.016 39.721 38.000 -0.492 0.000 1.249 124 I HN 0.323 nan 8.210 nan 0.000 0.433 125 K N 3.969 123.825 120.400 -0.907 0.000 2.293 125 K HA 0.819 5.147 4.320 0.012 0.000 0.267 125 K C -1.227 175.257 176.600 -0.194 0.000 1.010 125 K CA -0.320 55.533 56.287 -0.723 0.000 0.875 125 K CB 1.421 33.099 32.500 -1.370 0.000 1.106 125 K HN 0.964 nan 8.250 nan 0.000 0.450 126 A N 3.859 126.782 122.820 0.170 0.000 2.606 126 A HA 0.494 4.821 4.320 0.012 0.000 0.293 126 A C -1.739 175.998 177.584 0.255 0.000 1.082 126 A CA -0.889 51.294 52.037 0.244 0.000 0.685 126 A CB 1.652 20.759 19.000 0.178 0.000 1.284 126 A HN 0.674 nan 8.150 nan 0.000 0.408 127 K N 2.092 122.486 120.400 -0.010 0.000 2.535 127 K HA 0.556 4.884 4.320 0.012 0.000 0.253 127 K C -0.371 176.356 176.600 0.213 0.000 0.953 127 K CA -0.605 55.628 56.287 -0.089 0.000 0.863 127 K CB 0.728 32.760 32.500 -0.780 0.000 1.111 127 K HN 0.812 nan 8.250 nan 0.000 0.431 128 I N 1.133 121.836 120.570 0.222 0.000 2.882 128 I HA 0.192 4.370 4.170 0.012 0.000 0.286 128 I C 0.111 176.254 176.117 0.044 0.000 1.139 128 I CA -0.664 60.662 61.300 0.042 0.000 1.379 128 I CB 0.622 38.549 38.000 -0.121 0.000 1.410 128 I HN 0.551 nan 8.210 nan 0.000 0.594 129 M N 2.946 122.520 119.600 -0.043 0.000 2.245 129 M HA 0.049 4.537 4.480 0.012 0.000 0.330 129 M C 0.161 176.469 176.300 0.014 0.000 1.098 129 M CA 0.216 55.510 55.300 -0.010 0.000 1.172 129 M CB 0.025 32.590 32.600 -0.058 0.000 1.467 129 M HN 0.551 nan 8.290 nan 0.000 0.454 130 D N 2.791 123.213 120.400 0.038 0.000 2.619 130 D HA 0.114 4.762 4.640 0.012 0.000 0.224 130 D C -0.811 175.502 176.300 0.022 0.000 1.133 130 D CA 0.230 54.256 54.000 0.043 0.000 1.017 130 D CB 0.219 41.051 40.800 0.054 0.000 1.077 130 D HN 0.349 nan 8.370 nan 0.000 0.503 131 Q N 0.165 119.968 119.800 0.005 0.000 2.553 131 Q HA 0.186 4.534 4.340 0.012 0.000 0.293 131 Q C 1.090 177.085 176.000 -0.008 0.000 1.038 131 Q CA -0.744 55.051 55.803 -0.013 0.000 0.777 131 Q CB 1.765 30.480 28.738 -0.038 0.000 1.487 131 Q HN 0.096 nan 8.270 nan 0.000 0.426 132 V N -1.936 117.962 119.914 -0.026 0.000 3.217 132 V HA 0.128 4.255 4.120 0.012 0.000 0.264 132 V C 0.976 177.057 176.094 -0.022 0.000 1.135 132 V CA 0.523 62.804 62.300 -0.031 0.000 1.142 132 V CB -0.603 31.167 31.823 -0.088 0.000 0.754 132 V HN 0.453 nan 8.190 nan 0.000 0.484 133 L N 1.934 123.121 121.223 -0.059 0.000 2.514 133 L HA 0.394 4.742 4.340 0.012 0.000 0.280 133 L C 1.076 177.840 176.870 -0.176 0.000 1.223 133 L CA 0.441 55.224 54.840 -0.094 0.000 0.864 133 L CB 0.004 41.998 42.059 -0.108 0.000 1.118 133 L HN 0.343 nan 8.230 nan 0.000 0.494 134 A N 3.343 126.016 122.820 -0.245 0.000 2.462 134 A HA 0.312 4.640 4.320 0.012 0.000 0.243 134 A C -0.233 177.071 177.584 -0.468 0.000 1.076 134 A CA -0.321 51.357 52.037 -0.598 0.000 0.773 134 A CB -0.063 18.670 19.000 -0.444 0.000 1.010 134 A HN 0.767 nan 8.150 nan 0.000 0.493 135 N N 0.044 118.360 118.700 -0.641 0.000 2.346 135 N HA 0.681 5.428 4.740 0.012 0.000 0.289 135 N C -0.843 174.312 175.510 -0.591 0.000 1.027 135 N CA 0.096 52.665 53.050 -0.802 0.000 0.864 135 N CB 1.933 39.522 38.487 -1.498 0.000 1.370 135 N HN 0.892 nan 8.380 nan 0.000 0.481 136 A N 1.164 123.889 122.820 -0.158 0.000 2.498 136 A HA 0.753 5.080 4.320 0.012 0.000 0.298 136 A C -1.857 176.058 177.584 0.551 0.000 1.075 136 A CA -0.587 51.503 52.037 0.087 0.000 0.714 136 A CB 1.355 20.288 19.000 -0.111 0.000 1.299 136 A HN 0.447 nan 8.150 nan 0.000 0.407 137 F N 3.931 124.078 119.950 0.327 0.000 2.499 137 F HA 0.799 5.333 4.527 0.012 0.000 0.333 137 F C -1.312 174.734 175.800 0.409 0.000 1.138 137 F CA -1.665 56.537 58.000 0.337 0.000 0.945 137 F CB 1.013 40.126 39.000 0.188 0.000 1.181 137 F HN 0.720 nan 8.300 nan 0.000 0.435 138 W N 3.832 125.118 121.300 -0.023 0.000 3.005 138 W HA 0.615 5.283 4.660 0.012 0.000 0.343 138 W C -1.680 174.794 176.519 -0.075 0.000 1.243 138 W CA -0.821 56.450 57.345 -0.124 0.000 1.186 138 W CB 0.446 29.916 29.460 0.017 0.000 1.453 138 W HN 0.683 nan 8.180 nan 0.000 0.575 139 T N -0.236 114.341 114.554 0.038 0.000 2.940 139 T HA 0.798 5.155 4.350 0.012 0.000 0.288 139 T C -1.438 173.257 174.700 -0.008 0.000 1.033 139 T CA -0.689 61.352 62.100 -0.099 0.000 1.033 139 T CB 2.312 71.096 68.868 -0.140 0.000 1.079 139 T HN 0.731 nan 8.240 nan 0.000 0.496 140 L N 1.923 123.085 121.223 -0.102 0.000 2.588 140 L HA 0.533 4.881 4.340 0.012 0.000 0.263 140 L C 0.158 177.009 176.870 -0.033 0.000 0.935 140 L CA -0.152 54.688 54.840 0.001 0.000 0.891 140 L CB 2.122 44.163 42.059 -0.029 0.000 1.318 140 L HN 1.162 nan 8.230 nan 0.000 0.409 141 T N -0.589 113.985 114.554 0.033 0.000 2.860 141 T HA 0.193 4.551 4.350 0.012 0.000 0.299 141 T C 0.709 175.403 174.700 -0.010 0.000 1.045 141 T CA -0.309 61.807 62.100 0.027 0.000 1.071 141 T CB 0.598 69.508 68.868 0.071 0.000 0.985 141 T HN 0.596 nan 8.240 nan 0.000 0.537 142 D N 1.125 121.514 120.400 -0.018 0.000 2.158 142 D HA -0.124 4.523 4.640 0.012 0.000 0.197 142 D C 1.667 177.956 176.300 -0.017 0.000 0.995 142 D CA 1.647 55.625 54.000 -0.036 0.000 0.846 142 D CB -0.299 40.486 40.800 -0.024 0.000 0.941 142 D HN 0.891 nan 8.370 nan 0.000 0.456 143 D N 0.065 120.473 120.400 0.012 0.000 2.349 143 D HA -0.090 4.558 4.640 0.012 0.000 0.224 143 D C 0.183 176.497 176.300 0.023 0.000 1.029 143 D CA 0.181 54.194 54.000 0.022 0.000 0.879 143 D CB -0.412 40.411 40.800 0.039 0.000 0.906 143 D HN 0.202 nan 8.370 nan 0.000 0.528 144 E N -1.537 118.677 120.200 0.023 0.000 2.971 144 E HA -0.241 4.117 4.350 0.012 0.000 0.278 144 E C 0.529 177.178 176.600 0.082 0.000 1.009 144 E CA 1.082 57.484 56.400 0.004 0.000 0.862 144 E CB -2.159 27.485 29.700 -0.094 0.000 1.436 144 E HN 0.635 nan 8.360 nan 0.000 0.434 145 T N -3.153 111.509 114.554 0.181 0.000 3.057 145 T HA 0.049 4.406 4.350 0.012 0.000 0.254 145 T C 0.629 175.565 174.700 0.393 0.000 1.094 145 T CA 0.220 62.505 62.100 0.308 0.000 1.088 145 T CB 0.323 69.305 68.868 0.191 0.000 0.934 145 T HN 0.146 nan 8.240 nan 0.000 0.497 146 Q N 0.943 120.928 119.800 0.308 0.000 2.304 146 Q HA 0.660 5.008 4.340 0.012 0.000 0.270 146 Q C -1.519 174.621 176.000 0.233 0.000 1.035 146 Q CA -0.543 55.395 55.803 0.225 0.000 0.781 146 Q CB 2.362 31.168 28.738 0.114 0.000 1.261 146 Q HN 0.229 nan 8.270 nan 0.000 0.444 147 S N 2.985 118.838 115.700 0.255 0.000 2.547 147 S HA 0.676 5.153 4.470 0.012 0.000 0.281 147 S C -1.239 173.460 174.600 0.166 0.000 1.118 147 S CA -0.491 57.877 58.200 0.279 0.000 0.947 147 S CB 0.852 64.369 63.200 0.527 0.000 1.053 147 S HN 0.552 nan 8.310 nan 0.000 0.482 148 I N 3.411 124.012 120.570 0.051 0.000 2.378 148 I HA 0.374 4.551 4.170 0.012 0.000 0.291 148 I C -0.871 175.301 176.117 0.092 0.000 0.992 148 I CA -0.691 60.604 61.300 -0.009 0.000 1.154 148 I CB 1.791 39.617 38.000 -0.290 0.000 1.315 148 I HN 0.531 nan 8.210 nan 0.000 0.448 149 D N 7.504 127.968 120.400 0.105 0.000 2.467 149 D HA 0.233 4.880 4.640 0.012 0.000 0.220 149 D C 1.058 177.394 176.300 0.060 0.000 1.103 149 D CA -0.229 53.806 54.000 0.059 0.000 0.886 149 D CB 1.630 42.391 40.800 -0.066 0.000 1.025 149 D HN 0.342 nan 8.370 nan 0.000 0.514 150 I N 1.703 122.254 120.570 -0.032 0.000 2.226 150 I HA -0.229 3.948 4.170 0.012 0.000 0.245 150 I C 0.974 177.163 176.117 0.120 0.000 1.100 150 I CA 1.462 62.777 61.300 0.024 0.000 1.374 150 I CB -0.273 37.527 38.000 -0.333 0.000 1.057 150 I HN 0.420 nan 8.210 nan 0.000 0.413 151 M N -1.743 117.868 119.600 0.019 0.000 2.520 151 M HA 0.579 5.066 4.480 0.012 0.000 0.280 151 M C -0.912 175.284 176.300 -0.173 0.000 1.232 151 M CA -0.918 54.298 55.300 -0.140 0.000 0.892 151 M CB 1.987 34.387 32.600 -0.333 0.000 1.728 151 M HN -0.041 nan 8.290 nan 0.000 0.475 152 E N 0.615 120.663 120.200 -0.254 0.000 2.378 152 E HA 0.653 5.011 4.350 0.012 0.000 0.282 152 E C -1.476 174.969 176.600 -0.258 0.000 0.910 152 E CA -0.397 55.858 56.400 -0.241 0.000 0.816 152 E CB 1.415 31.062 29.700 -0.089 0.000 1.359 152 E HN 1.136 nan 8.360 nan 0.000 0.397 153 G N 2.515 111.054 108.800 -0.435 0.000 2.473 153 G HA2 0.570 4.538 3.960 0.012 0.000 0.321 153 G HA3 0.570 4.538 3.960 0.012 0.000 0.321 153 G C -1.600 173.010 174.900 -0.483 0.000 1.200 153 G CA -0.448 44.475 45.100 -0.295 0.000 0.963 153 G HN 0.373 nan 8.290 nan 0.000 0.483 154 Y N 0.351 120.697 120.300 0.077 0.000 2.373 154 Y HA 0.409 4.967 4.550 0.012 0.000 0.327 154 Y C 1.127 177.085 175.900 0.096 0.000 1.036 154 Y CA -0.470 57.666 58.100 0.060 0.000 1.265 154 Y CB 2.163 40.685 38.460 0.102 0.000 1.108 154 Y HN 0.656 nan 8.280 nan 0.000 0.471 155 G N 0.669 109.544 108.800 0.125 0.000 2.430 155 G HA2 -0.112 3.855 3.960 0.012 0.000 0.216 155 G HA3 -0.112 3.855 3.960 0.012 0.000 0.216 155 G C 0.712 175.694 174.900 0.136 0.000 1.146 155 G CA 0.327 45.508 45.100 0.135 0.000 0.793 155 G HN 0.460 nan 8.290 nan 0.000 0.537 156 S N 0.308 116.070 115.700 0.104 0.000 2.545 156 S HA 0.203 4.681 4.470 0.012 0.000 0.275 156 S C 0.941 175.597 174.600 0.094 0.000 1.299 156 S CA -0.510 57.737 58.200 0.078 0.000 1.048 156 S CB 0.884 64.108 63.200 0.040 0.000 0.938 156 S HN 0.167 nan 8.310 nan 0.000 0.496 157 D N 3.068 123.517 120.400 0.081 0.000 2.309 157 D HA -0.071 4.576 4.640 0.012 0.000 0.212 157 D C 1.782 178.120 176.300 0.062 0.000 0.968 157 D CA 0.715 54.764 54.000 0.082 0.000 0.882 157 D CB -0.092 40.746 40.800 0.064 0.000 0.918 157 D HN 0.597 nan 8.370 nan 0.000 0.503 158 R N 0.346 120.868 120.500 0.037 0.000 2.189 158 R HA -0.041 4.306 4.340 0.012 0.000 0.223 158 R C 1.861 178.157 176.300 -0.006 0.000 1.092 158 R CA 1.063 57.170 56.100 0.010 0.000 0.989 158 R CB -0.154 30.142 30.300 -0.007 0.000 0.876 158 R HN 0.107 nan 8.270 nan 0.000 0.457 159 G N -0.529 108.273 108.800 0.004 0.000 3.026 159 G HA2 0.259 4.227 3.960 0.012 0.000 0.208 159 G HA3 0.259 4.227 3.960 0.012 0.000 0.208 159 G C 0.002 174.945 174.900 0.072 0.000 1.169 159 G CA 0.353 45.428 45.100 -0.043 0.000 0.788 159 G HN 0.545 nan 8.290 nan 0.000 0.533 160 G N -0.612 108.270 108.800 0.135 0.000 3.225 160 G HA2 0.081 4.048 3.960 0.012 0.000 0.686 160 G HA3 0.081 4.048 3.960 0.012 0.000 0.686 160 G C 0.722 175.766 174.900 0.240 0.000 1.105 160 G CA 0.216 45.450 45.100 0.223 0.000 0.831 160 G HN 0.869 nan 8.290 nan 0.000 0.578 161 T N -1.278 113.377 114.554 0.167 0.000 2.849 161 T HA -0.221 4.137 4.350 0.012 0.000 0.270 161 T C 1.861 176.652 174.700 0.150 0.000 1.066 161 T CA 2.247 64.434 62.100 0.145 0.000 1.130 161 T CB -0.171 68.758 68.868 0.103 0.000 0.864 161 T HN 0.951 nan 8.240 nan 0.000 0.481 162 W N 1.087 122.351 121.300 -0.059 0.000 2.338 162 W HA 0.016 4.683 4.660 0.012 0.000 0.304 162 W C 1.582 177.941 176.519 -0.266 0.000 1.212 162 W CA 0.947 58.151 57.345 -0.234 0.000 1.264 162 W CB -0.408 28.771 29.460 -0.469 0.000 1.142 162 W HN 0.237 nan 8.180 nan 0.000 0.512 163 F N 0.028 120.120 119.950 0.237 0.000 2.163 163 F HA -0.043 4.492 4.527 0.013 0.000 0.297 163 F C 2.569 178.505 175.800 0.228 0.000 1.094 163 F CA 1.470 59.574 58.000 0.172 0.000 1.290 163 F CB -1.338 37.717 39.000 0.092 0.000 1.017 163 F HN -0.090 nan 8.300 nan 0.000 0.483 164 A N -0.429 122.603 122.820 0.353 0.000 2.024 164 A HA -0.227 4.101 4.320 0.012 0.000 0.220 164 A C 1.881 179.663 177.584 0.331 0.000 1.164 164 A CA 1.599 53.820 52.037 0.307 0.000 0.643 164 A CB -0.681 18.442 19.000 0.205 0.000 0.806 164 A HN 0.516 nan 8.150 nan 0.000 0.451 165 Q N -1.226 118.720 119.800 0.243 0.000 2.280 165 Q HA 0.196 4.544 4.340 0.012 0.000 0.201 165 Q C -0.171 176.084 176.000 0.424 0.000 0.890 165 Q CA -0.022 55.905 55.803 0.207 0.000 0.947 165 Q CB 0.495 29.304 28.738 0.118 0.000 1.081 165 Q HN 0.506 nan 8.270 nan 0.000 0.502 166 R N 0.218 120.992 120.500 0.457 0.000 2.744 166 R HA 0.517 4.864 4.340 0.012 0.000 0.279 166 R C -1.261 175.188 176.300 0.248 0.000 0.977 166 R CA -0.935 55.411 56.100 0.410 0.000 0.906 166 R CB 1.559 31.869 30.300 0.016 0.000 1.197 166 R HN -0.037 nan 8.270 nan 0.000 0.463 167 M N 2.091 121.650 119.600 -0.068 0.000 2.227 167 M HA 0.233 4.720 4.480 0.012 0.000 0.335 167 M C -0.980 175.203 176.300 -0.196 0.000 1.053 167 M CA -0.452 54.619 55.300 -0.381 0.000 0.973 167 M CB 1.029 33.057 32.600 -0.952 0.000 1.623 167 M HN 0.497 nan 8.290 nan 0.000 0.434 168 H N 5.757 124.534 119.070 -0.488 0.000 2.690 168 H HA 0.463 5.026 4.556 0.012 0.000 0.314 168 H C -1.534 173.447 175.328 -0.579 0.000 1.069 168 H CA -0.329 55.182 56.048 -0.895 0.000 1.436 168 H CB 0.658 29.726 29.762 -1.156 0.000 1.462 168 H HN 0.669 nan 8.280 nan 0.000 0.511 169 L N 4.987 125.732 121.223 -0.796 0.000 2.345 169 L HA 0.310 4.657 4.340 0.012 0.000 0.274 169 L C -0.254 176.058 176.870 -0.931 0.000 0.999 169 L CA -0.265 54.047 54.840 -0.880 0.000 0.849 169 L CB 1.541 42.977 42.059 -1.039 0.000 1.220 169 L HN 0.486 nan 8.230 nan 0.000 0.422 170 S N 1.234 116.521 115.700 -0.688 0.000 2.757 170 S HA 0.698 5.176 4.470 0.012 0.000 0.285 170 S C -1.832 172.693 174.600 -0.124 0.000 1.196 170 S CA -0.509 57.378 58.200 -0.522 0.000 0.856 170 S CB 1.671 64.311 63.200 -0.933 0.000 1.212 170 S HN 0.836 nan 8.310 nan 0.000 0.516 171 H N -0.006 118.896 119.070 -0.281 0.000 3.003 171 H HA 0.509 5.072 4.556 0.012 0.000 0.327 171 H C -1.889 173.240 175.328 -0.332 0.000 1.353 171 H CA -0.650 55.317 56.048 -0.134 0.000 1.142 171 H CB 0.678 30.389 29.762 -0.085 0.000 1.864 171 H HN 0.719 nan 8.280 nan 0.000 0.529 172 H N 0.920 119.881 119.070 -0.181 0.000 2.768 172 H HA 0.370 4.934 4.556 0.013 0.000 0.371 172 H C -0.448 174.729 175.328 -0.251 0.000 1.151 172 H CA -0.445 55.351 56.048 -0.419 0.000 1.165 172 H CB 2.785 32.138 29.762 -0.682 0.000 1.722 172 H HN 0.776 nan 8.280 nan 0.000 0.543 173 T N 0.117 114.579 114.554 -0.153 0.000 2.841 173 T HA 0.645 5.002 4.350 0.012 0.000 0.283 173 T C -0.852 173.726 174.700 -0.204 0.000 1.000 173 T CA -0.690 61.409 62.100 -0.003 0.000 0.977 173 T CB 0.747 69.745 68.868 0.218 0.000 0.979 173 T HN 0.262 nan 8.240 nan 0.000 0.446 174 F N 1.411 121.399 119.950 0.063 0.000 2.563 174 F HA 0.649 5.185 4.527 0.014 0.000 0.316 174 F C 0.019 175.706 175.800 -0.189 0.000 1.076 174 F CA -1.457 56.438 58.000 -0.175 0.000 0.921 174 F CB 1.815 40.736 39.000 -0.131 0.000 1.209 174 F HN 0.473 nan 8.300 nan 0.000 0.462 175 I N 3.256 123.722 120.570 -0.174 0.000 2.359 175 I HA 0.354 4.532 4.170 0.012 0.000 0.294 175 I C 0.830 176.925 176.117 -0.036 0.000 0.987 175 I CA -0.772 60.480 61.300 -0.080 0.000 1.225 175 I CB 1.556 39.476 38.000 -0.134 0.000 1.366 175 I HN 0.598 nan 8.210 nan 0.000 0.466 176 R N 3.159 123.682 120.500 0.038 0.000 2.093 176 R HA 0.045 4.392 4.340 0.012 0.000 0.224 176 R C 0.190 176.554 176.300 0.106 0.000 1.101 176 R CA 0.657 56.808 56.100 0.085 0.000 0.979 176 R CB -0.681 29.649 30.300 0.050 0.000 0.877 176 R HN 0.593 nan 8.270 nan 0.000 0.441 177 N N 0.998 119.735 118.700 0.062 0.000 2.571 177 N HA 0.194 4.942 4.740 0.012 0.000 0.286 177 N C -2.717 172.819 175.510 0.042 0.000 1.138 177 N CA -1.039 52.047 53.050 0.060 0.000 0.859 177 N CB 1.540 40.055 38.487 0.046 0.000 1.414 177 N HN -0.146 nan 8.380 nan 0.000 0.529 178 P HA 0.237 nan 4.420 nan 0.000 0.277 178 P C -0.716 176.635 177.300 0.084 0.000 1.240 178 P CA -0.366 62.776 63.100 0.069 0.000 0.798 178 P CB 0.531 32.265 31.700 0.056 0.000 0.979 179 F N 2.073 122.017 119.950 -0.010 0.000 2.571 179 F HA 0.176 4.711 4.527 0.013 0.000 0.384 179 F C -0.290 175.516 175.800 0.009 0.000 1.058 179 F CA 0.972 58.968 58.000 -0.007 0.000 1.200 179 F CB 0.075 39.063 39.000 -0.020 0.000 1.077 179 F HN 0.191 nan 8.300 nan 0.000 0.558 180 T N 5.445 119.623 114.554 -0.626 0.000 2.991 180 T HA 0.201 4.559 4.350 0.012 0.000 0.303 180 T C -1.646 172.650 174.700 -0.673 0.000 1.015 180 T CA -0.764 61.017 62.100 -0.531 0.000 1.007 180 T CB 1.271 69.915 68.868 -0.373 0.000 1.034 180 T HN 0.484 nan 8.240 nan 0.000 0.446 181 D N 2.036 122.153 120.400 -0.471 0.000 2.481 181 D HA 0.322 4.970 4.640 0.012 0.000 0.246 181 D C -1.370 174.855 176.300 -0.124 0.000 1.109 181 D CA -0.533 53.271 54.000 -0.327 0.000 0.845 181 D CB 0.793 41.532 40.800 -0.102 0.000 1.160 181 D HN 0.467 nan 8.370 nan 0.000 0.534 182 Y N 3.685 123.867 120.300 -0.197 0.000 2.341 182 Y HA 0.430 4.987 4.550 0.012 0.000 0.337 182 Y C -0.768 174.911 175.900 -0.369 0.000 1.014 182 Y CA -0.497 57.528 58.100 -0.125 0.000 1.111 182 Y CB 1.002 39.467 38.460 0.009 0.000 1.194 182 Y HN 0.435 nan 8.280 nan 0.000 0.462 183 Q N 6.596 125.556 119.800 -1.400 0.000 2.421 183 Q HA 0.638 4.985 4.340 0.012 0.000 0.280 183 Q C -3.133 171.921 176.000 -1.576 0.000 1.085 183 Q CA -2.704 52.095 55.803 -1.673 0.000 0.807 183 Q CB 2.744 30.652 28.738 -1.382 0.000 1.405 183 Q HN 0.368 nan 8.270 nan 0.000 0.419 184 P HA 0.017 nan 4.420 nan 0.000 0.268 184 P C -0.400 176.733 177.300 -0.278 0.000 1.205 184 P CA 0.054 62.898 63.100 -0.427 0.000 0.771 184 P CB 0.558 32.151 31.700 -0.178 0.000 0.858 185 M N 0.643 120.175 119.600 -0.114 0.000 2.347 185 M HA 0.179 4.667 4.480 0.012 0.000 0.324 185 M C 1.056 177.390 176.300 0.057 0.000 1.028 185 M CA -0.162 55.127 55.300 -0.018 0.000 0.988 185 M CB 0.171 32.746 32.600 -0.041 0.000 1.528 185 M HN 0.356 nan 8.290 nan 0.000 0.550 186 G N 0.842 109.673 108.800 0.053 0.000 2.559 186 G HA2 0.049 4.016 3.960 0.012 0.000 0.235 186 G HA3 0.049 4.016 3.960 0.012 0.000 0.235 186 G C 0.455 175.439 174.900 0.140 0.000 1.266 186 G CA -0.220 44.927 45.100 0.079 0.000 0.847 186 G HN 0.232 nan 8.290 nan 0.000 0.583 187 D N 1.338 121.821 120.400 0.139 0.000 2.221 187 D HA -0.130 4.517 4.640 0.012 0.000 0.204 187 D C 2.541 178.973 176.300 0.220 0.000 0.982 187 D CA 1.390 55.508 54.000 0.197 0.000 0.857 187 D CB -0.120 40.764 40.800 0.140 0.000 0.934 187 D HN 0.441 nan 8.370 nan 0.000 0.475 188 A N 0.458 123.367 122.820 0.150 0.000 2.209 188 A HA -0.074 4.253 4.320 0.012 0.000 0.212 188 A C 2.113 179.751 177.584 0.090 0.000 1.158 188 A CA 1.557 53.672 52.037 0.129 0.000 0.742 188 A CB -0.660 18.394 19.000 0.090 0.000 0.790 188 A HN 0.329 nan 8.150 nan 0.000 0.472 189 T N -5.342 109.268 114.554 0.094 0.000 3.118 189 T HA 0.016 4.374 4.350 0.012 0.000 0.260 189 T C -0.011 174.622 174.700 -0.113 0.000 1.139 189 T CA 0.038 62.098 62.100 -0.067 0.000 1.085 189 T CB -0.399 68.418 68.868 -0.084 0.000 0.934 189 T HN 0.440 nan 8.240 nan 0.000 0.518 190 W N 1.391 122.779 121.300 0.145 0.000 2.424 190 W HA 0.558 5.225 4.660 0.012 0.000 0.318 190 W C -0.950 175.620 176.519 0.086 0.000 1.016 190 W CA -1.727 55.692 57.345 0.123 0.000 1.268 190 W CB 0.684 30.208 29.460 0.107 0.000 1.297 190 W HN 0.073 nan 8.180 nan 0.000 0.428 191 Y N 4.695 125.077 120.300 0.138 0.000 2.341 191 Y HA 0.350 4.907 4.550 0.012 0.000 0.340 191 Y C -0.957 175.146 175.900 0.337 0.000 0.997 191 Y CA -1.509 56.689 58.100 0.164 0.000 1.149 191 Y CB 0.421 38.923 38.460 0.069 0.000 1.171 191 Y HN 0.454 nan 8.280 nan 0.000 0.494 192 Y N 6.657 126.664 120.300 -0.489 0.000 2.361 192 Y HA 0.304 4.861 4.550 0.012 0.000 0.332 192 Y C -0.003 175.593 175.900 -0.507 0.000 1.101 192 Y CA -0.555 57.351 58.100 -0.323 0.000 1.137 192 Y CB 0.950 39.239 38.460 -0.285 0.000 1.207 192 Y HN 0.784 nan 8.280 nan 0.000 0.463 193 N N 3.687 121.982 118.700 -0.675 0.000 2.660 193 N HA 0.182 4.930 4.740 0.012 0.000 0.316 193 N C 0.365 175.405 175.510 -0.784 0.000 1.774 193 N CA 0.591 53.259 53.050 -0.636 0.000 0.946 193 N CB 0.058 38.129 38.487 -0.693 0.000 1.322 193 N HN 1.141 nan 8.380 nan 0.000 0.492 194 G N 0.314 108.466 108.800 -1.080 0.000 2.166 194 G HA2 -0.304 3.663 3.960 0.012 0.000 0.260 194 G HA3 -0.304 3.663 3.960 0.012 0.000 0.260 194 G C 0.867 175.393 174.900 -0.623 0.000 0.986 194 G CA 0.259 44.923 45.100 -0.727 0.000 0.683 194 G HN 1.017 nan 8.290 nan 0.000 0.527 195 G N -2.630 105.629 108.800 -0.902 0.000 2.194 195 G HA2 -0.072 3.895 3.960 0.012 0.000 0.236 195 G HA3 -0.072 3.895 3.960 0.012 0.000 0.236 195 G C 0.417 175.155 174.900 -0.269 0.000 0.987 195 G CA 0.601 45.509 45.100 -0.320 0.000 0.635 195 G HN 1.645 nan 8.290 nan 0.000 0.520 196 T N 4.625 118.954 114.554 -0.375 0.000 2.817 196 T HA 0.453 4.811 4.350 0.012 0.000 0.295 196 T C -1.784 172.685 174.700 -0.384 0.000 0.958 196 T CA 0.057 61.967 62.100 -0.317 0.000 1.157 196 T CB 1.559 70.223 68.868 -0.341 0.000 0.898 196 T HN 0.301 nan 8.240 nan 0.000 0.536 197 P HA 0.100 nan 4.420 nan 0.000 0.275 197 P C -0.053 177.169 177.300 -0.131 0.000 1.227 197 P CA -0.467 62.563 63.100 -0.115 0.000 0.781 197 P CB 0.776 32.485 31.700 0.015 0.000 0.906 198 W N 2.538 123.887 121.300 0.081 0.000 2.525 198 W HA -0.060 4.608 4.660 0.013 0.000 0.259 198 W C 2.416 179.034 176.519 0.165 0.000 1.253 198 W CA 0.577 57.991 57.345 0.116 0.000 1.262 198 W CB -0.707 28.819 29.460 0.110 0.000 1.122 198 W HN 0.435 nan 8.180 nan 0.000 0.607 199 R N 0.526 121.189 120.500 0.272 0.000 2.285 199 R HA -0.078 4.269 4.340 0.012 0.000 0.213 199 R C 1.798 178.181 176.300 0.139 0.000 1.068 199 R CA 1.578 57.788 56.100 0.183 0.000 1.004 199 R CB -1.046 29.333 30.300 0.131 0.000 0.873 199 R HN 0.139 nan 8.270 nan 0.000 0.467 200 S N -0.414 115.363 115.700 0.128 0.000 2.496 200 S HA 0.265 4.743 4.470 0.012 0.000 0.224 200 S C 0.727 175.373 174.600 0.077 0.000 0.996 200 S CA -0.021 58.227 58.200 0.080 0.000 0.927 200 S CB 0.261 63.485 63.200 0.039 0.000 0.774 200 S HN 0.511 nan 8.310 nan 0.000 0.524 201 A N -0.312 122.576 122.820 0.114 0.000 2.609 201 A HA 0.659 4.986 4.320 0.012 0.000 0.291 201 A C -1.604 176.000 177.584 0.034 0.000 1.096 201 A CA -0.977 51.082 52.037 0.035 0.000 0.684 201 A CB 0.235 19.172 19.000 -0.105 0.000 1.282 201 A HN 0.243 nan 8.150 nan 0.000 0.412 202 Y N 1.841 122.121 120.300 -0.034 0.000 2.511 202 Y HA 0.363 4.920 4.550 0.012 0.000 0.332 202 Y C 1.099 176.849 175.900 -0.249 0.000 1.177 202 Y CA 1.225 59.314 58.100 -0.018 0.000 1.422 202 Y CB 0.449 38.879 38.460 -0.049 0.000 1.271 202 Y HN 0.537 nan 8.280 nan 0.000 0.550 203 H N 2.209 121.358 119.070 0.132 0.000 2.894 203 H HA 0.464 5.028 4.556 0.012 0.000 0.368 203 H C -0.559 174.579 175.328 -0.316 0.000 1.181 203 H CA -1.170 54.806 56.048 -0.120 0.000 1.146 203 H CB 1.789 31.395 29.762 -0.261 0.000 1.839 203 H HN 0.478 nan 8.280 nan 0.000 0.557 204 R N 1.651 122.063 120.500 -0.147 0.000 2.207 204 R HA 0.250 4.597 4.340 0.012 0.000 0.334 204 R C -1.092 175.117 176.300 -0.152 0.000 1.013 204 R CA -0.364 55.667 56.100 -0.115 0.000 0.858 204 R CB 0.481 30.827 30.300 0.076 0.000 1.094 204 R HN 0.445 nan 8.270 nan 0.000 0.457 205 Y N 0.792 121.198 120.300 0.176 0.000 2.345 205 Y HA 0.485 5.043 4.550 0.013 0.000 0.331 205 Y C 0.804 176.855 175.900 0.252 0.000 0.959 205 Y CA -0.738 57.488 58.100 0.210 0.000 1.204 205 Y CB 2.253 40.841 38.460 0.213 0.000 1.135 205 Y HN 0.657 nan 8.280 nan 0.000 0.477 206 G N 0.939 109.957 108.800 0.364 0.000 2.574 206 G HA2 0.570 4.538 3.960 0.012 0.000 0.299 206 G HA3 0.570 4.538 3.960 0.012 0.000 0.299 206 G C -1.919 173.084 174.900 0.172 0.000 1.298 206 G CA -0.828 44.383 45.100 0.185 0.000 0.952 206 G HN 0.725 nan 8.290 nan 0.000 0.477 207 C N 1.109 120.334 119.300 -0.124 0.000 2.701 207 C HA 0.673 5.140 4.460 0.012 0.000 0.336 207 C C -1.690 173.345 174.990 0.076 0.000 1.123 207 C CA -1.075 57.905 59.018 -0.062 0.000 1.326 207 C CB 0.745 28.297 27.740 -0.314 0.000 1.833 207 C HN 0.746 nan 8.230 nan 0.000 0.473 208 Y N 5.741 126.189 120.300 0.246 0.000 2.454 208 Y HA 0.442 4.999 4.550 0.012 0.000 0.345 208 Y C -0.490 175.574 175.900 0.273 0.000 0.970 208 Y CA -1.185 57.132 58.100 0.362 0.000 1.204 208 Y CB 0.432 39.182 38.460 0.485 0.000 1.122 208 Y HN 0.878 nan 8.280 nan 0.000 0.514 209 W N 9.102 130.487 121.300 0.142 0.000 2.365 209 W HA 0.281 4.948 4.660 0.012 0.000 0.371 209 W C 0.793 177.238 176.519 -0.122 0.000 1.006 209 W CA -1.144 56.176 57.345 -0.042 0.000 1.528 209 W CB 0.281 29.751 29.460 0.016 0.000 1.497 209 W HN 0.743 nan 8.180 nan 0.000 0.367 210 K N 2.468 122.671 120.400 -0.328 0.000 2.098 210 K HA -0.042 4.286 4.320 0.012 0.000 0.203 210 K C -0.210 176.246 176.600 -0.240 0.000 1.051 210 K CA 1.731 57.633 56.287 -0.643 0.000 0.957 210 K CB 0.283 32.294 32.500 -0.814 0.000 0.738 210 K HN 0.506 nan 8.250 nan 0.000 0.447 211 D N -3.481 116.781 120.400 -0.230 0.000 2.692 211 D HA 0.152 4.800 4.640 0.012 0.000 0.303 211 D C -2.469 173.540 176.300 -0.484 0.000 1.278 211 D CA -1.426 52.300 54.000 -0.456 0.000 0.852 211 D CB 1.038 41.694 40.800 -0.240 0.000 1.375 211 D HN -0.316 nan 8.370 nan 0.000 0.453 212 P HA 0.060 nan 4.420 nan 0.000 0.226 212 P C 0.021 176.797 177.300 -0.873 0.000 1.146 212 P CA 1.043 63.676 63.100 -0.780 0.000 0.773 212 P CB -0.060 30.983 31.700 -1.095 0.000 0.772 213 F N -2.627 117.253 119.950 -0.116 0.000 2.724 213 F HA 0.254 4.789 4.527 0.013 0.000 0.310 213 F C 0.224 175.978 175.800 -0.077 0.000 1.107 213 F CA -0.080 57.865 58.000 -0.090 0.000 1.218 213 F CB 0.356 39.308 39.000 -0.081 0.000 1.042 213 F HN -0.359 nan 8.300 nan 0.000 0.540 214 T N 2.525 117.091 114.554 0.020 0.000 3.031 214 T HA 0.596 4.953 4.350 0.012 0.000 0.305 214 T C -0.765 173.923 174.700 -0.019 0.000 0.985 214 T CA -0.340 61.764 62.100 0.006 0.000 1.008 214 T CB 1.684 70.544 68.868 -0.014 0.000 1.005 214 T HN -0.111 nan 8.240 nan 0.000 0.444 215 L N 2.927 124.135 121.223 -0.024 0.000 2.385 215 L HA 0.623 4.971 4.340 0.012 0.000 0.273 215 L C -0.201 176.647 176.870 -0.037 0.000 0.990 215 L CA -0.878 53.916 54.840 -0.077 0.000 0.821 215 L CB 2.299 44.264 42.059 -0.157 0.000 1.279 215 L HN 0.551 nan 8.230 nan 0.000 0.412 216 E N 2.316 122.498 120.200 -0.029 0.000 2.210 216 E HA 0.480 4.838 4.350 0.012 0.000 0.266 216 E C -1.727 174.840 176.600 -0.055 0.000 0.883 216 E CA -0.728 55.704 56.400 0.054 0.000 0.761 216 E CB 2.377 32.231 29.700 0.257 0.000 1.156 216 E HN 0.301 nan 8.360 nan 0.000 0.412 217 Y N 1.165 121.429 120.300 -0.060 0.000 2.387 217 Y HA 0.405 4.962 4.550 0.012 0.000 0.336 217 Y C -0.753 174.992 175.900 -0.258 0.000 1.067 217 Y CA -0.631 57.452 58.100 -0.029 0.000 1.114 217 Y CB 1.090 39.505 38.460 -0.076 0.000 1.208 217 Y HN 0.451 nan 8.280 nan 0.000 0.458 218 Y N 2.985 123.423 120.300 0.229 0.000 2.373 218 Y HA 0.581 5.138 4.550 0.012 0.000 0.336 218 Y C -0.686 175.295 175.900 0.134 0.000 0.979 218 Y CA -0.933 57.271 58.100 0.174 0.000 1.080 218 Y CB 1.488 40.099 38.460 0.252 0.000 1.190 218 Y HN 0.389 nan 8.280 nan 0.000 0.446 219 I N 3.845 124.511 120.570 0.161 0.000 2.406 219 I HA 0.255 4.432 4.170 0.012 0.000 0.290 219 I C -0.668 175.548 176.117 0.165 0.000 0.999 219 I CA -0.668 60.699 61.300 0.112 0.000 1.124 219 I CB 1.612 39.627 38.000 0.025 0.000 1.289 219 I HN 0.685 nan 8.210 nan 0.000 0.441 220 D N 5.258 125.751 120.400 0.156 0.000 2.751 220 D HA -0.200 4.447 4.640 0.012 0.000 0.233 220 D C 1.071 177.478 176.300 0.178 0.000 1.149 220 D CA 1.576 55.680 54.000 0.172 0.000 0.682 220 D CB -1.016 39.906 40.800 0.203 0.000 1.068 220 D HN 1.160 nan 8.370 nan 0.000 0.429 221 G N -2.068 106.858 108.800 0.209 0.000 2.148 221 G HA2 -0.273 3.694 3.960 0.012 0.000 0.254 221 G HA3 -0.273 3.694 3.960 0.012 0.000 0.254 221 G C 0.255 175.303 174.900 0.247 0.000 0.981 221 G CA 0.308 45.525 45.100 0.194 0.000 0.670 221 G HN 0.620 nan 8.290 nan 0.000 0.528 222 V N 0.771 120.847 119.914 0.270 0.000 2.448 222 V HA 0.438 4.565 4.120 0.012 0.000 0.295 222 V C 0.709 176.886 176.094 0.139 0.000 1.025 222 V CA -1.136 61.293 62.300 0.216 0.000 0.859 222 V CB 1.874 33.784 31.823 0.145 0.000 0.988 222 V HN 0.331 nan 8.190 nan 0.000 0.431 223 K N 2.999 123.406 120.400 0.011 0.000 2.412 223 K HA 0.166 4.494 4.320 0.012 0.000 0.284 223 K C 0.745 177.228 176.600 -0.195 0.000 1.046 223 K CA 0.120 56.150 56.287 -0.428 0.000 0.999 223 K CB 0.956 33.224 32.500 -0.387 0.000 0.941 223 K HN 0.695 nan 8.250 nan 0.000 0.474 224 V N 1.507 121.282 119.914 -0.231 0.000 3.635 224 V HA 0.321 4.448 4.120 0.012 0.000 0.266 224 V C 0.313 176.363 176.094 -0.073 0.000 1.316 224 V CA -0.076 62.125 62.300 -0.166 0.000 1.060 224 V CB -0.081 31.431 31.823 -0.519 0.000 0.820 224 V HN 0.789 nan 8.190 nan 0.000 0.447 225 R N -0.377 120.091 120.500 -0.054 0.000 2.594 225 R HA 0.577 4.924 4.340 0.012 0.000 0.265 225 R C -1.610 174.754 176.300 0.107 0.000 1.070 225 R CA -0.039 56.082 56.100 0.036 0.000 0.909 225 R CB 2.180 32.479 30.300 -0.001 0.000 1.243 225 R HN 0.232 nan 8.270 nan 0.000 0.455 226 T N 3.031 117.644 114.554 0.098 0.000 2.824 226 T HA 0.430 4.787 4.350 0.012 0.000 0.282 226 T C -1.010 173.762 174.700 0.120 0.000 0.993 226 T CA -0.538 61.628 62.100 0.110 0.000 0.967 226 T CB 1.616 70.529 68.868 0.075 0.000 0.960 226 T HN 0.257 nan 8.240 nan 0.000 0.441 227 V N 4.203 124.200 119.914 0.139 0.000 2.398 227 V HA 0.652 4.780 4.120 0.012 0.000 0.286 227 V C 0.710 176.853 176.094 0.081 0.000 1.026 227 V CA -0.744 61.629 62.300 0.122 0.000 0.868 227 V CB 1.329 33.248 31.823 0.158 0.000 0.982 227 V HN 1.114 nan 8.190 nan 0.000 0.443 228 T N 1.464 116.065 114.554 0.078 0.000 2.841 228 T HA 0.415 4.773 4.350 0.012 0.000 0.276 228 T C 1.062 175.809 174.700 0.078 0.000 1.003 228 T CA -0.615 61.527 62.100 0.069 0.000 0.995 228 T CB 1.582 70.480 68.868 0.050 0.000 1.260 228 T HN 0.452 nan 8.240 nan 0.000 0.581 229 R N -0.112 120.426 120.500 0.064 0.000 2.103 229 R HA -0.107 4.240 4.340 0.012 0.000 0.242 229 R C 2.401 178.726 176.300 0.041 0.000 1.142 229 R CA 1.704 57.843 56.100 0.066 0.000 0.960 229 R CB -1.061 29.176 30.300 -0.106 0.000 0.858 229 R HN 0.776 nan 8.270 nan 0.000 0.439 230 A N 0.603 123.431 122.820 0.013 0.000 2.019 230 A HA -0.144 4.183 4.320 0.012 0.000 0.219 230 A C 1.640 179.240 177.584 0.026 0.000 1.164 230 A CA 1.439 53.476 52.037 -0.001 0.000 0.644 230 A CB -0.217 18.780 19.000 -0.005 0.000 0.805 230 A HN 0.497 nan 8.150 nan 0.000 0.449 231 E N -0.626 119.626 120.200 0.087 0.000 2.474 231 E HA 0.072 4.429 4.350 0.012 0.000 0.194 231 E C 1.335 178.111 176.600 0.293 0.000 1.041 231 E CA -0.247 56.259 56.400 0.175 0.000 0.874 231 E CB 0.081 29.898 29.700 0.195 0.000 0.914 231 E HN 0.523 nan 8.360 nan 0.000 0.498 232 I N 0.997 121.685 120.570 0.197 0.000 2.233 232 I HA -0.147 4.030 4.170 0.012 0.000 0.243 232 I C 0.872 177.136 176.117 0.244 0.000 1.093 232 I CA 1.359 62.796 61.300 0.228 0.000 1.380 232 I CB -0.148 37.928 38.000 0.127 0.000 1.067 232 I HN 0.010 nan 8.210 nan 0.000 0.413 233 D N -0.311 120.070 120.400 -0.032 0.000 3.118 233 D HA 0.134 4.781 4.640 0.012 0.000 0.286 233 D C -1.714 174.350 176.300 -0.394 0.000 1.255 233 D CA -0.975 52.868 54.000 -0.260 0.000 0.748 233 D CB 0.576 41.334 40.800 -0.069 0.000 1.332 233 D HN -0.012 nan 8.370 nan 0.000 0.575 234 P HA -0.057 nan 4.420 nan 0.000 0.220 234 P C 0.606 177.678 177.300 -0.380 0.000 1.148 234 P CA 0.649 63.527 63.100 -0.371 0.000 0.803 234 P CB 0.435 31.945 31.700 -0.317 0.000 0.782 235 N N -0.401 117.956 118.700 -0.573 0.000 2.336 235 N HA -0.030 4.718 4.740 0.012 0.000 0.189 235 N C 0.359 175.578 175.510 -0.485 0.000 1.113 235 N CA 0.144 52.886 53.050 -0.513 0.000 0.858 235 N CB -1.103 37.004 38.487 -0.634 0.000 0.970 235 N HN 0.035 nan 8.380 nan 0.000 0.471 236 N N 0.366 118.825 118.700 -0.401 0.000 2.758 236 N HA -0.208 4.540 4.740 0.012 0.000 0.248 236 N C 0.153 175.589 175.510 -0.122 0.000 1.076 236 N CA 0.397 53.325 53.050 -0.203 0.000 0.696 236 N CB -1.803 36.616 38.487 -0.113 0.000 0.979 236 N HN 0.546 nan 8.380 nan 0.000 0.550 237 H N -0.796 118.245 119.070 -0.048 0.000 2.457 237 H HA 0.046 4.609 4.556 0.013 0.000 0.294 237 H C 1.451 176.790 175.328 0.018 0.000 1.064 237 H CA 1.329 57.370 56.048 -0.011 0.000 1.330 237 H CB 0.285 30.042 29.762 -0.008 0.000 1.395 237 H HN 0.351 nan 8.280 nan 0.000 0.541 238 L N -0.754 120.536 121.223 0.111 0.000 2.640 238 L HA 0.275 4.622 4.340 0.012 0.000 0.230 238 L C 1.310 178.222 176.870 0.071 0.000 1.123 238 L CA 0.289 55.186 54.840 0.095 0.000 0.900 238 L CB 0.539 42.649 42.059 0.085 0.000 1.146 238 L HN 0.424 nan 8.230 nan 0.000 0.484 239 G N 0.572 109.403 108.800 0.052 0.000 2.160 239 G HA2 -0.219 3.748 3.960 0.012 0.000 0.251 239 G HA3 -0.219 3.748 3.960 0.012 0.000 0.251 239 G C 0.931 175.861 174.900 0.050 0.000 1.008 239 G CA 0.323 45.449 45.100 0.043 0.000 0.724 239 G HN 0.686 nan 8.290 nan 0.000 0.514 240 G N -2.141 106.700 108.800 0.067 0.000 2.179 240 G HA2 -0.041 3.926 3.960 0.012 0.000 0.220 240 G HA3 -0.041 3.926 3.960 0.012 0.000 0.220 240 G C 1.543 176.567 174.900 0.207 0.000 0.990 240 G CA 1.501 46.665 45.100 0.108 0.000 0.646 240 G HN 2.183 nan 8.290 nan 0.000 0.517 241 T N -0.846 113.794 114.554 0.144 0.000 3.023 241 T HA 0.428 4.785 4.350 0.012 0.000 0.266 241 T C 2.341 176.996 174.700 -0.076 0.000 1.093 241 T CA 1.617 63.775 62.100 0.097 0.000 1.129 241 T CB -0.055 68.845 68.868 0.053 0.000 0.899 241 T HN 2.379 nan 8.240 nan 0.000 0.491 242 G N 1.674 110.436 108.800 -0.063 0.000 2.641 242 G HA2 -0.212 3.755 3.960 0.012 0.000 0.254 242 G HA3 -0.212 3.755 3.960 0.012 0.000 0.254 242 G C -0.284 174.460 174.900 -0.259 0.000 1.315 242 G CA -0.237 44.642 45.100 -0.369 0.000 0.907 242 G HN 0.696 nan 8.290 nan 0.000 0.572 243 L N 2.219 123.268 121.223 -0.289 0.000 2.382 243 L HA 0.212 4.560 4.340 0.012 0.000 0.259 243 L C 1.545 178.504 176.870 0.149 0.000 1.291 243 L CA 0.275 55.069 54.840 -0.077 0.000 1.176 243 L CB -0.329 41.616 42.059 -0.190 0.000 1.373 243 L HN 0.679 nan 8.230 nan 0.000 0.426 244 N N 0.549 119.323 118.700 0.124 0.000 2.197 244 N HA -0.016 4.731 4.740 0.012 0.000 0.201 244 N C 0.349 176.090 175.510 0.386 0.000 1.148 244 N CA -0.166 53.015 53.050 0.219 0.000 0.883 244 N CB 0.441 38.954 38.487 0.043 0.000 1.012 244 N HN 0.463 nan 8.380 nan 0.000 0.507 245 Q N 0.681 120.679 119.800 0.330 0.000 2.259 245 Q HA 0.551 4.898 4.340 0.012 0.000 0.246 245 Q C -0.296 175.905 176.000 0.335 0.000 0.920 245 Q CA -0.669 55.289 55.803 0.258 0.000 0.895 245 Q CB 1.610 30.452 28.738 0.174 0.000 1.220 245 Q HN 0.337 nan 8.270 nan 0.000 0.439 246 A N 2.018 124.954 122.820 0.194 0.000 2.531 246 A HA 0.243 4.570 4.320 0.012 0.000 0.236 246 A C 0.126 177.813 177.584 0.171 0.000 1.062 246 A CA 0.577 52.711 52.037 0.160 0.000 0.760 246 A CB 0.469 19.501 19.000 0.053 0.000 0.995 246 A HN 0.620 nan 8.150 nan 0.000 0.501 247 T N 1.567 116.234 114.554 0.187 0.000 2.816 247 T HA 0.430 4.788 4.350 0.012 0.000 0.299 247 T C -0.934 173.806 174.700 0.066 0.000 1.230 247 T CA -0.905 61.266 62.100 0.120 0.000 1.007 247 T CB 0.800 69.743 68.868 0.125 0.000 1.289 247 T HN 0.721 nan 8.240 nan 0.000 0.508 248 N N 1.948 120.644 118.700 -0.007 0.000 2.487 248 N HA 0.445 5.192 4.740 0.012 0.000 0.292 248 N C -0.525 174.953 175.510 -0.053 0.000 1.108 248 N CA -0.381 52.644 53.050 -0.042 0.000 0.956 248 N CB 1.382 39.800 38.487 -0.115 0.000 1.176 248 N HN 0.524 nan 8.380 nan 0.000 0.484 249 I N 2.096 122.678 120.570 0.020 0.000 2.428 249 I HA 0.323 4.500 4.170 0.012 0.000 0.289 249 I C 0.195 176.298 176.117 -0.024 0.000 1.019 249 I CA -0.288 61.054 61.300 0.070 0.000 1.351 249 I CB 0.695 38.868 38.000 0.288 0.000 1.412 249 I HN 0.230 nan 8.210 nan 0.000 0.513 250 I N 6.972 127.439 120.570 -0.172 0.000 2.582 250 I HA 0.478 4.656 4.170 0.012 0.000 0.292 250 I C -0.716 175.390 176.117 -0.018 0.000 1.066 250 I CA -0.587 60.528 61.300 -0.309 0.000 1.053 250 I CB 2.203 39.588 38.000 -1.026 0.000 1.241 250 I HN 0.366 nan 8.210 nan 0.000 0.421 251 I N 5.482 126.086 120.570 0.056 0.000 2.447 251 I HA 0.418 4.595 4.170 0.012 0.000 0.287 251 I C -1.191 175.043 176.117 0.194 0.000 1.023 251 I CA -0.350 61.059 61.300 0.181 0.000 1.083 251 I CB 1.778 39.738 38.000 -0.067 0.000 1.245 251 I HN 0.619 nan 8.210 nan 0.000 0.434 252 D N 5.457 126.096 120.400 0.399 0.000 2.677 252 D HA 0.523 5.170 4.640 0.012 0.000 0.298 252 D C -1.081 175.411 176.300 0.320 0.000 1.250 252 D CA -0.553 53.646 54.000 0.330 0.000 0.888 252 D CB 1.940 42.946 40.800 0.343 0.000 1.397 252 D HN 0.575 nan 8.370 nan 0.000 0.461 253 C N -1.426 118.026 119.300 0.253 0.000 2.712 253 C HA 0.956 5.423 4.460 0.012 0.000 0.308 253 C C -0.828 174.246 174.990 0.140 0.000 1.201 253 C CA -0.505 58.578 59.018 0.107 0.000 1.554 253 C CB 1.170 28.936 27.740 0.043 0.000 2.117 253 C HN 0.631 nan 8.230 nan 0.000 0.480 254 E N 1.003 121.210 120.200 0.011 0.000 2.331 254 E HA 0.319 4.677 4.350 0.012 0.000 0.275 254 E C -1.365 175.183 176.600 -0.087 0.000 0.895 254 E CA -0.494 55.885 56.400 -0.036 0.000 0.753 254 E CB 1.725 31.421 29.700 -0.008 0.000 1.216 254 E HN 0.668 nan 8.360 nan 0.000 0.434 255 N N 2.298 120.918 118.700 -0.133 0.000 2.801 255 N HA 0.061 4.808 4.740 0.012 0.000 0.235 255 N C -1.034 174.400 175.510 -0.127 0.000 1.069 255 N CA -0.022 52.947 53.050 -0.134 0.000 0.946 255 N CB 0.499 38.892 38.487 -0.156 0.000 1.212 255 N HN 0.418 nan 8.380 nan 0.000 0.509 256 Q N 0.928 120.670 119.800 -0.096 0.000 3.181 256 Q HA 0.070 4.417 4.340 0.012 0.000 0.293 256 Q C 0.908 176.836 176.000 -0.120 0.000 1.406 256 Q CA -0.138 55.643 55.803 -0.037 0.000 1.026 256 Q CB -0.087 28.728 28.738 0.129 0.000 1.630 256 Q HN 0.504 nan 8.270 nan 0.000 0.553 257 T N -3.410 111.080 114.554 -0.107 0.000 3.160 257 T HA -0.075 4.282 4.350 0.012 0.000 0.257 257 T C 0.888 175.560 174.700 -0.047 0.000 1.147 257 T CA 0.288 62.317 62.100 -0.119 0.000 1.064 257 T CB 0.136 68.937 68.868 -0.111 0.000 0.949 257 T HN 0.248 nan 8.240 nan 0.000 0.526 258 D N 1.124 121.547 120.400 0.039 0.000 2.263 258 D HA -0.063 4.584 4.640 0.012 0.000 0.208 258 D C 1.459 177.875 176.300 0.194 0.000 0.971 258 D CA 1.032 55.097 54.000 0.110 0.000 0.867 258 D CB -0.042 40.846 40.800 0.146 0.000 0.929 258 D HN 0.844 nan 8.370 nan 0.000 0.492 259 W N -0.591 120.668 121.300 -0.069 0.000 1.857 259 W HA 0.263 4.930 4.660 0.012 0.000 0.244 259 W C -0.191 176.231 176.519 -0.162 0.000 0.859 259 W CA -0.376 56.907 57.345 -0.104 0.000 1.112 259 W CB 0.439 29.838 29.460 -0.101 0.000 0.967 259 W HN -0.324 nan 8.180 nan 0.000 0.524 260 R N 2.154 122.225 120.500 -0.715 0.000 2.787 260 R HA 0.474 4.821 4.340 0.012 0.000 0.271 260 R C -2.361 173.694 176.300 -0.409 0.000 0.993 260 R CA -2.033 53.582 56.100 -0.808 0.000 0.993 260 R CB 0.904 30.648 30.300 -0.926 0.000 1.155 260 R HN -0.221 nan 8.270 nan 0.000 0.486 261 P HA 0.067 nan 4.420 nan 0.000 0.268 261 P C -0.621 176.566 177.300 -0.188 0.000 1.205 261 P CA -0.155 62.817 63.100 -0.212 0.000 0.771 261 P CB 0.504 32.098 31.700 -0.177 0.000 0.858 262 A N 2.972 125.707 122.820 -0.143 0.000 2.462 262 A HA 0.460 4.788 4.320 0.012 0.000 0.243 262 A C 0.724 178.243 177.584 -0.109 0.000 1.076 262 A CA -0.131 51.830 52.037 -0.127 0.000 0.773 262 A CB -0.315 18.619 19.000 -0.109 0.000 1.010 262 A HN 0.680 nan 8.150 nan 0.000 0.493 263 A N 2.110 124.867 122.820 -0.105 0.000 2.462 263 A HA 0.504 4.832 4.320 0.012 0.000 0.243 263 A C 1.023 178.563 177.584 -0.074 0.000 1.076 263 A CA 0.458 52.445 52.037 -0.083 0.000 0.773 263 A CB -0.443 18.509 19.000 -0.080 0.000 1.010 263 A HN 1.613 nan 8.150 nan 0.000 0.493 264 T N 0.544 115.063 114.554 -0.058 0.000 2.868 264 T HA 0.213 4.570 4.350 0.012 0.000 0.292 264 T C 0.894 175.565 174.700 -0.048 0.000 1.028 264 T CA -0.392 61.678 62.100 -0.050 0.000 1.059 264 T CB 0.766 69.612 68.868 -0.038 0.000 0.991 264 T HN 0.613 nan 8.240 nan 0.000 0.531 265 Q N 0.533 120.304 119.800 -0.047 0.000 2.124 265 Q HA -0.142 4.206 4.340 0.012 0.000 0.202 265 Q C 2.097 178.082 176.000 -0.026 0.000 0.977 265 Q CA 1.471 57.248 55.803 -0.043 0.000 0.850 265 Q CB -0.374 28.338 28.738 -0.043 0.000 0.901 265 Q HN 0.883 nan 8.270 nan 0.000 0.429 266 E N 1.434 121.622 120.200 -0.020 0.000 2.110 266 E HA -0.191 4.166 4.350 0.012 0.000 0.193 266 E C 1.544 178.141 176.600 -0.005 0.000 0.988 266 E CA 0.931 57.326 56.400 -0.009 0.000 0.804 266 E CB 0.177 29.873 29.700 -0.007 0.000 0.745 266 E HN 0.452 nan 8.360 nan 0.000 0.458 267 E N 0.321 120.515 120.200 -0.011 0.000 2.058 267 E HA -0.158 4.199 4.350 0.012 0.000 0.194 267 E C 2.360 178.957 176.600 -0.005 0.000 0.997 267 E CA 1.178 57.573 56.400 -0.008 0.000 0.801 267 E CB -0.115 29.575 29.700 -0.017 0.000 0.746 267 E HN 0.278 nan 8.360 nan 0.000 0.450 268 L N 0.224 121.438 121.223 -0.014 0.000 2.191 268 L HA -0.126 4.221 4.340 0.012 0.000 0.212 268 L C 2.370 179.246 176.870 0.011 0.000 1.103 268 L CA 0.764 55.599 54.840 -0.009 0.000 0.769 268 L CB -0.292 41.750 42.059 -0.028 0.000 0.908 268 L HN 0.137 nan 8.230 nan 0.000 0.438 269 A N -1.408 121.419 122.820 0.011 0.000 2.123 269 A HA -0.102 4.225 4.320 0.012 0.000 0.214 269 A C 0.912 178.514 177.584 0.031 0.000 1.152 269 A CA 0.296 52.346 52.037 0.022 0.000 0.728 269 A CB -0.251 18.758 19.000 0.015 0.000 0.814 269 A HN 0.246 nan 8.150 nan 0.000 0.464 270 D N 1.184 121.602 120.400 0.030 0.000 2.402 270 D HA 0.101 4.748 4.640 0.012 0.000 0.235 270 D C 0.166 176.499 176.300 0.056 0.000 1.226 270 D CA -0.171 53.852 54.000 0.039 0.000 0.918 270 D CB 0.486 41.306 40.800 0.033 0.000 1.043 270 D HN 0.397 nan 8.370 nan 0.000 0.506 271 D N 1.144 121.587 120.400 0.072 0.000 2.363 271 D HA -0.152 4.495 4.640 0.012 0.000 0.226 271 D C 1.218 177.600 176.300 0.137 0.000 1.020 271 D CA 0.261 54.323 54.000 0.104 0.000 0.892 271 D CB -0.223 40.649 40.800 0.120 0.000 0.900 271 D HN 0.249 nan 8.370 nan 0.000 0.531 272 S N -0.379 115.390 115.700 0.115 0.000 2.562 272 S HA 0.038 4.516 4.470 0.012 0.000 0.221 272 S C 1.375 176.051 174.600 0.127 0.000 0.975 272 S CA 0.048 58.326 58.200 0.130 0.000 0.918 272 S CB -0.071 63.187 63.200 0.097 0.000 0.772 272 S HN 0.256 nan 8.310 nan 0.000 0.531 273 K N 0.539 120.996 120.400 0.095 0.000 2.558 273 K HA 0.166 4.493 4.320 0.012 0.000 0.215 273 K C 0.112 176.735 176.600 0.039 0.000 1.298 273 K CA 0.358 56.688 56.287 0.071 0.000 1.008 273 K CB 0.341 32.871 32.500 0.050 0.000 1.073 273 K HN 0.446 nan 8.250 nan 0.000 0.606 274 N N 1.114 119.832 118.700 0.029 0.000 2.238 274 N HA 0.131 4.878 4.740 0.012 0.000 0.222 274 N C -0.294 175.175 175.510 -0.067 0.000 1.133 274 N CA -0.119 52.928 53.050 -0.006 0.000 0.854 274 N CB 0.101 38.596 38.487 0.015 0.000 1.041 274 N HN 0.063 nan 8.380 nan 0.000 0.510 275 I N 0.709 121.194 120.570 -0.141 0.000 2.436 275 I HA 0.292 4.469 4.170 0.012 0.000 0.289 275 I C -1.000 174.884 176.117 -0.389 0.000 1.010 275 I CA -1.201 59.840 61.300 -0.431 0.000 1.098 275 I CB 1.460 38.920 38.000 -0.900 0.000 1.266 275 I HN -0.115 nan 8.210 nan 0.000 0.434 276 F N 6.890 126.541 119.950 -0.499 0.000 2.404 276 F HA 0.352 4.886 4.527 0.012 0.000 0.359 276 F C -0.953 174.578 175.800 -0.449 0.000 1.134 276 F CA -1.532 56.255 58.000 -0.355 0.000 1.160 276 F CB 0.159 39.011 39.000 -0.247 0.000 1.186 276 F HN 0.338 nan 8.300 nan 0.000 0.526 277 W N 6.243 127.467 121.300 -0.127 0.000 2.361 277 W HA 0.588 5.256 4.660 0.013 0.000 0.309 277 W C -0.953 175.372 176.519 -0.323 0.000 1.122 277 W CA -0.906 56.292 57.345 -0.246 0.000 1.208 277 W CB 1.639 31.061 29.460 -0.064 0.000 1.246 277 W HN 0.166 nan 8.180 nan 0.000 0.490 278 V N 4.065 123.879 119.914 -0.165 0.000 2.349 278 V HA -0.004 4.123 4.120 0.012 0.000 0.284 278 V C 0.391 176.471 176.094 -0.024 0.000 1.014 278 V CA -0.518 61.642 62.300 -0.233 0.000 0.826 278 V CB 1.282 32.778 31.823 -0.545 0.000 1.009 278 V HN 0.596 nan 8.190 nan 0.000 0.431 279 D N 4.446 124.880 120.400 0.058 0.000 2.144 279 D HA -0.022 4.625 4.640 0.012 0.000 0.200 279 D C 0.284 176.835 176.300 0.418 0.000 0.978 279 D CA 1.417 55.481 54.000 0.107 0.000 0.833 279 D CB 0.433 41.169 40.800 -0.107 0.000 0.961 279 D HN 0.654 nan 8.370 nan 0.000 0.470 280 W N -0.954 120.535 121.300 0.315 0.000 3.161 280 W HA 0.411 5.078 4.660 0.012 0.000 0.314 280 W C -1.637 175.001 176.519 0.198 0.000 1.245 280 W CA -1.063 56.490 57.345 0.347 0.000 1.191 280 W CB 0.025 29.737 29.460 0.420 0.000 1.392 280 W HN -0.241 nan 8.180 nan 0.000 0.568 281 I N 3.088 123.949 120.570 0.484 0.000 2.545 281 I HA 0.644 4.821 4.170 0.012 0.000 0.292 281 I C -0.764 175.348 176.117 -0.007 0.000 1.040 281 I CA -1.023 60.396 61.300 0.199 0.000 1.068 281 I CB 1.773 39.807 38.000 0.057 0.000 1.251 281 I HN 0.568 nan 8.210 nan 0.000 0.424 282 R N 6.271 126.672 120.500 -0.165 0.000 2.673 282 R HA 0.816 5.163 4.340 0.012 0.000 0.281 282 R C -2.296 173.817 176.300 -0.311 0.000 0.991 282 R CA -0.829 54.878 56.100 -0.656 0.000 0.896 282 R CB 2.073 31.487 30.300 -1.476 0.000 1.201 282 R HN 0.351 nan 8.270 nan 0.000 0.457 283 V N 2.909 122.585 119.914 -0.397 0.000 2.638 283 V HA 0.523 4.650 4.120 0.012 0.000 0.306 283 V C -1.410 174.529 176.094 -0.259 0.000 1.052 283 V CA -0.695 61.516 62.300 -0.147 0.000 0.885 283 V CB 1.583 33.396 31.823 -0.017 0.000 0.999 283 V HN 0.700 nan 8.190 nan 0.000 0.424 284 Y N 2.146 122.474 120.300 0.047 0.000 2.576 284 Y HA 0.679 5.237 4.550 0.013 0.000 0.346 284 Y C 0.048 176.120 175.900 0.287 0.000 1.018 284 Y CA -1.040 57.143 58.100 0.138 0.000 1.050 284 Y CB 2.286 40.810 38.460 0.107 0.000 1.280 284 Y HN 0.434 nan 8.280 nan 0.000 0.474 285 K N 2.671 123.360 120.400 0.482 0.000 2.328 285 K HA 0.496 4.823 4.320 0.012 0.000 0.246 285 K C -2.986 173.771 176.600 0.260 0.000 0.955 285 K CA -2.194 54.317 56.287 0.373 0.000 0.817 285 K CB 2.094 34.691 32.500 0.162 0.000 1.208 285 K HN 0.241 nan 8.250 nan 0.000 0.432 286 P HA 0.100 nan 4.420 nan 0.000 0.280 286 P C -0.845 176.340 177.300 -0.192 0.000 1.244 286 P CA -0.410 62.453 63.100 -0.395 0.000 0.784 286 P CB 0.990 32.368 31.700 -0.536 0.000 0.913 287 V N -0.542 119.249 119.914 -0.204 0.000 3.114 287 V HA 0.877 5.005 4.120 0.012 0.000 0.308 287 V C -0.110 175.908 176.094 -0.127 0.000 1.168 287 V CA -1.388 60.843 62.300 -0.115 0.000 1.015 287 V CB 1.301 33.093 31.823 -0.053 0.000 1.050 287 V HN 0.667 nan 8.190 nan 0.000 0.433 288 A N 0.000 122.767 122.820 -0.088 0.000 2.254 288 A HA 0.000 4.327 4.320 0.012 0.000 0.244 288 A CA 0.000 51.990 52.037 -0.078 0.000 0.836 288 A CB 0.000 18.966 19.000 -0.056 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486