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 2gk3_1_A DATA FIRST_RESID 8 DATA SEQUENCE LKVLFIGESW HIHXIHSKGY DSFTSSKYEE GATWLLECLR KGGVDIDYXP DATA SEQUENCE AHTVQIAFPE SIDELNRYDV IVISDIGSNT FLLQNETFYQ LKIKPNALES DATA SEQUENCE IKEYVKNGGG LLXIGGYLSF XGIEAKANYK NTVLAEVLPV IXLDGDDRVE DATA SEQUENCE KPEGICAEAV SPEHPVVNGF SDYPVFLGYN QAVARDDADV VLTINNDPLL DATA SEQUENCE VFGEYQQGKT ACFXSDCSPH WGTQQFXSWP FYTDLWVNTL QFIARK 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 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.932 176.870 0.104 0.000 1.165 8 L CA 0.000 54.892 54.840 0.086 0.000 0.813 8 L CB 0.000 42.116 42.059 0.095 0.000 0.961 9 K N 3.670 124.147 120.400 0.129 0.000 2.394 9 K HA 0.742 5.062 4.320 -0.000 0.000 0.260 9 K C -1.825 174.954 176.600 0.299 0.000 0.967 9 K CA -0.346 56.042 56.287 0.169 0.000 0.855 9 K CB 1.782 34.336 32.500 0.090 0.000 1.101 9 K HN 0.244 nan 8.250 nan 0.000 0.433 10 V N 5.340 125.446 119.914 0.320 0.000 2.656 10 V HA 0.408 4.528 4.120 -0.000 0.000 0.307 10 V C -0.791 175.402 176.094 0.165 0.000 1.051 10 V CA -0.983 61.479 62.300 0.269 0.000 0.893 10 V CB 1.855 33.804 31.823 0.211 0.000 0.999 10 V HN 0.753 nan 8.190 nan 0.000 0.426 11 L N 4.906 126.035 121.223 -0.158 0.000 2.264 11 L HA 0.526 4.866 4.340 -0.000 0.000 0.287 11 L C -1.219 175.598 176.870 -0.089 0.000 1.039 11 L CA -0.351 54.237 54.840 -0.421 0.000 0.829 11 L CB 0.709 42.121 42.059 -1.079 0.000 1.211 11 L HN 0.701 nan 8.230 nan 0.000 0.427 12 F N 6.348 126.275 119.950 -0.038 0.000 2.361 12 F HA 0.483 5.010 4.527 -0.000 0.000 0.364 12 F C -0.148 175.716 175.800 0.107 0.000 1.120 12 F CA -0.552 57.487 58.000 0.066 0.000 1.102 12 F CB 0.769 39.844 39.000 0.126 0.000 1.183 12 F HN 0.268 nan 8.300 nan 0.000 0.476 13 I N 6.412 126.972 120.570 -0.016 0.000 2.377 13 I HA 0.679 4.849 4.170 -0.000 0.000 0.293 13 I C 0.549 176.723 176.117 0.096 0.000 0.987 13 I CA -0.249 61.093 61.300 0.070 0.000 1.185 13 I CB 1.077 39.150 38.000 0.123 0.000 1.341 13 I HN 0.851 nan 8.210 nan 0.000 0.455 14 G N 4.083 112.968 108.800 0.143 0.000 2.443 14 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.209 14 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.209 14 G C -0.070 175.051 174.900 0.367 0.000 1.176 14 G CA -0.445 44.761 45.100 0.176 0.000 1.074 14 G HN 0.596 nan 8.290 nan 0.000 0.577 15 E N -0.807 119.617 120.200 0.373 0.000 2.403 15 E HA -0.188 4.162 4.350 -0.000 0.000 0.241 15 E C 0.479 177.196 176.600 0.195 0.000 1.201 15 E CA 1.891 58.524 56.400 0.389 0.000 0.721 15 E CB -1.997 27.949 29.700 0.410 0.000 1.245 15 E HN 1.874 nan 8.360 nan 0.000 0.392 16 S N -1.179 114.616 115.700 0.159 0.000 2.564 16 S HA 0.823 5.293 4.470 -0.000 0.000 0.274 16 S C -0.858 173.799 174.600 0.095 0.000 1.124 16 S CA -0.578 57.522 58.200 -0.167 0.000 0.869 16 S CB 2.256 65.428 63.200 -0.047 0.000 1.105 16 S HN 0.392 nan 8.310 nan 0.000 0.472 17 W N 0.028 121.273 121.300 -0.092 0.000 3.248 17 W HA 0.704 5.364 4.660 -0.000 0.000 0.311 17 W C -1.558 175.016 176.519 0.092 0.000 1.258 17 W CA -0.910 56.454 57.345 0.032 0.000 1.191 17 W CB 0.186 29.644 29.460 -0.003 0.000 1.389 17 W HN 0.983 nan 8.180 nan 0.000 0.561 18 H N 2.243 121.528 119.070 0.359 0.000 2.539 18 H HA 0.675 5.231 4.556 -0.000 0.000 0.332 18 H C -0.893 174.609 175.328 0.290 0.000 1.031 18 H CA -0.811 55.421 56.048 0.307 0.000 1.206 18 H CB 1.031 30.948 29.762 0.259 0.000 1.446 18 H HN 0.515 nan 8.280 nan 0.000 0.496 19 I N 5.165 125.644 120.570 -0.153 0.000 2.330 19 I HA 0.238 4.408 4.170 -0.000 0.000 0.289 19 I C 0.136 176.044 176.117 -0.349 0.000 1.001 19 I CA -0.841 60.389 61.300 -0.117 0.000 1.193 19 I CB 0.596 38.583 38.000 -0.021 0.000 1.345 19 I HN 0.806 nan 8.210 nan 0.000 0.461 23 H N 4.559 123.326 119.070 -0.505 0.000 2.641 23 H HA 0.391 4.947 4.556 -0.000 0.000 0.295 23 H C -0.536 174.630 175.328 -0.271 0.000 1.070 23 H CA -0.535 55.230 56.048 -0.471 0.000 1.257 23 H CB 1.630 30.862 29.762 -0.883 0.000 1.393 23 H HN 0.357 nan 8.280 nan 0.000 0.464 24 S N 3.766 119.434 115.700 -0.053 0.000 2.422 24 S HA 0.187 4.657 4.470 -0.000 0.000 0.298 24 S C 0.409 175.037 174.600 0.046 0.000 1.118 24 S CA -0.703 57.493 58.200 -0.007 0.000 1.083 24 S CB 0.689 63.865 63.200 -0.041 0.000 0.971 24 S HN 0.506 nan 8.310 nan 0.000 0.478 25 K N 2.849 123.306 120.400 0.094 0.000 2.419 25 K HA 0.525 4.845 4.320 -0.000 0.000 0.244 25 K C 1.024 177.684 176.600 0.100 0.000 1.045 25 K CA -0.204 56.146 56.287 0.105 0.000 1.004 25 K CB 0.934 33.521 32.500 0.144 0.000 1.376 25 K HN 0.822 nan 8.250 nan 0.000 0.460 26 G N 2.091 110.939 108.800 0.079 0.000 2.565 26 G HA2 -0.441 3.518 3.960 -0.000 0.000 0.295 26 G HA3 -0.441 3.518 3.960 -0.000 0.000 0.295 26 G C 0.587 175.553 174.900 0.110 0.000 1.165 26 G CA 0.756 45.913 45.100 0.094 0.000 0.977 26 G HN 0.635 nan 8.290 nan 0.000 0.546 27 Y N 2.617 122.935 120.300 0.030 0.000 2.314 27 Y HA 0.179 4.729 4.550 -0.000 0.000 0.293 27 Y C 1.332 177.254 175.900 0.037 0.000 1.129 27 Y CA 1.775 59.892 58.100 0.028 0.000 1.201 27 Y CB 0.138 38.613 38.460 0.025 0.000 0.999 27 Y HN 0.454 nan 8.280 nan 0.000 0.541 28 D N 0.160 120.673 120.400 0.189 0.000 2.277 28 D HA 0.308 4.948 4.640 -0.000 0.000 0.250 28 D C -0.570 175.780 176.300 0.084 0.000 1.032 28 D CA 0.132 54.223 54.000 0.152 0.000 0.947 28 D CB 1.734 42.667 40.800 0.221 0.000 1.159 28 D HN 0.184 nan 8.370 nan 0.000 0.460 29 S N -0.231 115.520 115.700 0.085 0.000 2.564 29 S HA 0.746 5.216 4.470 -0.000 0.000 0.274 29 S C -0.773 173.931 174.600 0.174 0.000 1.124 29 S CA -1.023 57.228 58.200 0.085 0.000 0.869 29 S CB 1.468 64.657 63.200 -0.019 0.000 1.105 29 S HN 0.475 nan 8.310 nan 0.000 0.472 30 F N -0.559 119.432 119.950 0.068 0.000 2.611 30 F HA 0.917 5.444 4.527 -0.000 0.000 0.324 30 F C -0.298 175.571 175.800 0.114 0.000 1.061 30 F CA -0.618 57.417 58.000 0.059 0.000 0.954 30 F CB 1.443 40.447 39.000 0.008 0.000 1.301 30 F HN 0.803 nan 8.300 nan 0.000 0.482 31 T N -0.439 114.167 114.554 0.087 0.000 2.932 31 T HA 0.711 5.061 4.350 -0.000 0.000 0.289 31 T C -1.061 173.717 174.700 0.129 0.000 1.039 31 T CA -0.644 61.450 62.100 -0.009 0.000 1.024 31 T CB 1.555 70.447 68.868 0.040 0.000 1.090 31 T HN 0.907 nan 8.240 nan 0.000 0.496 32 S N 0.482 116.222 115.700 0.066 0.000 2.540 32 S HA 0.738 5.208 4.470 -0.000 0.000 0.275 32 S C -1.332 173.311 174.600 0.072 0.000 1.123 32 S CA -0.603 57.686 58.200 0.147 0.000 0.907 32 S CB 1.494 64.877 63.200 0.305 0.000 1.081 32 S HN 0.898 nan 8.310 nan 0.000 0.476 33 S N 3.026 118.795 115.700 0.115 0.000 2.540 33 S HA 0.706 5.176 4.470 -0.000 0.000 0.275 33 S C -1.588 173.034 174.600 0.038 0.000 1.123 33 S CA -0.998 57.250 58.200 0.079 0.000 0.907 33 S CB 1.619 64.989 63.200 0.284 0.000 1.081 33 S HN 0.770 nan 8.310 nan 0.000 0.476 34 K N 1.171 121.511 120.400 -0.100 0.000 2.542 34 K HA 0.428 4.748 4.320 -0.000 0.000 0.259 34 K C -1.988 174.629 176.600 0.029 0.000 0.932 34 K CA -0.849 55.449 56.287 0.019 0.000 0.820 34 K CB 1.508 34.033 32.500 0.042 0.000 1.345 34 K HN 0.574 nan 8.250 nan 0.000 0.432 35 Y N 1.633 121.950 120.300 0.030 0.000 2.334 35 Y HA 0.375 4.925 4.550 -0.000 0.000 0.328 35 Y C -0.860 174.968 175.900 -0.120 0.000 1.130 35 Y CA -0.000 58.109 58.100 0.015 0.000 1.163 35 Y CB 1.564 40.066 38.460 0.071 0.000 1.207 35 Y HN 0.718 nan 8.280 nan 0.000 0.471 36 E N 3.929 123.528 120.200 -1.003 0.000 2.367 36 E HA 0.314 4.664 4.350 -0.000 0.000 0.273 36 E C -1.558 174.165 176.600 -1.461 0.000 0.903 36 E CA -1.091 54.704 56.400 -1.009 0.000 0.764 36 E CB 2.473 31.735 29.700 -0.730 0.000 1.252 36 E HN 0.623 nan 8.360 nan 0.000 0.446 37 E N 0.066 119.735 120.200 -0.885 0.000 2.210 37 E HA 0.315 4.665 4.350 -0.000 0.000 0.266 37 E C 0.227 176.534 176.600 -0.489 0.000 0.883 37 E CA -0.485 55.508 56.400 -0.679 0.000 0.761 37 E CB 1.767 31.308 29.700 -0.265 0.000 1.156 37 E HN 0.713 nan 8.360 nan 0.000 0.412 38 G N 1.655 110.232 108.800 -0.372 0.000 2.683 38 G HA2 0.067 4.027 3.960 -0.000 0.000 0.213 38 G HA3 0.067 4.027 3.960 -0.000 0.000 0.213 38 G C 0.773 175.700 174.900 0.045 0.000 1.142 38 G CA 0.436 45.568 45.100 0.052 0.000 0.793 38 G HN 0.492 nan 8.290 nan 0.000 0.534 39 A N -0.056 122.707 122.820 -0.096 0.000 2.676 39 A HA 0.488 4.808 4.320 -0.000 0.000 0.297 39 A C 1.710 179.132 177.584 -0.270 0.000 1.132 39 A CA 0.579 52.516 52.037 -0.167 0.000 0.972 39 A CB -0.131 18.707 19.000 -0.270 0.000 1.197 39 A HN 0.058 nan 8.150 nan 0.000 0.524 40 T N -0.784 113.662 114.554 -0.180 0.000 2.652 40 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 40 T C 1.601 176.274 174.700 -0.045 0.000 1.039 40 T CA 1.650 63.656 62.100 -0.157 0.000 1.153 40 T CB -0.258 68.565 68.868 -0.075 0.000 0.863 40 T HN 0.780 nan 8.240 nan 0.000 0.428 41 W N 1.864 123.083 121.300 -0.136 0.000 2.409 41 W HA -0.015 4.645 4.660 -0.000 0.000 0.299 41 W C 1.980 178.454 176.519 -0.076 0.000 1.203 41 W CA 0.355 57.644 57.345 -0.093 0.000 1.298 41 W CB -0.460 28.958 29.460 -0.070 0.000 1.127 41 W HN 0.136 nan 8.180 nan 0.000 0.528 42 L N 1.455 122.611 121.223 -0.112 0.000 1.997 42 L HA -0.292 4.048 4.340 -0.000 0.000 0.216 42 L C 2.403 179.060 176.870 -0.355 0.000 1.074 42 L CA 2.020 56.740 54.840 -0.200 0.000 0.763 42 L CB -1.176 40.795 42.059 -0.146 0.000 0.890 42 L HN 0.063 nan 8.230 nan 0.000 0.434 43 L N -0.224 120.751 121.223 -0.412 0.000 2.079 43 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 43 L C 2.607 179.276 176.870 -0.334 0.000 1.081 43 L CA 1.723 56.293 54.840 -0.451 0.000 0.752 43 L CB -0.440 41.256 42.059 -0.605 0.000 0.896 43 L HN 0.445 nan 8.230 nan 0.000 0.433 44 E N -0.500 119.500 120.200 -0.332 0.000 2.107 44 E HA -0.209 4.141 4.350 -0.000 0.000 0.191 44 E C 2.355 178.698 176.600 -0.429 0.000 0.982 44 E CA 1.406 57.621 56.400 -0.309 0.000 0.809 44 E CB -0.003 29.567 29.700 -0.218 0.000 0.756 44 E HN 0.498 nan 8.360 nan 0.000 0.459 45 C N 0.702 119.619 119.300 -0.639 0.000 2.425 45 C HA -0.073 4.387 4.460 -0.000 0.000 0.277 45 C C 2.552 177.374 174.990 -0.280 0.000 1.280 45 C CA 0.427 59.109 59.018 -0.560 0.000 1.744 45 C CB -0.938 26.421 27.740 -0.635 0.000 1.989 45 C HN 0.503 nan 8.230 nan 0.000 0.491 46 L N 0.136 121.223 121.223 -0.227 0.000 2.046 46 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 46 L C 2.885 179.702 176.870 -0.089 0.000 1.077 46 L CA 1.549 56.320 54.840 -0.116 0.000 0.747 46 L CB -0.709 41.291 42.059 -0.099 0.000 0.896 46 L HN 0.383 nan 8.230 nan 0.000 0.432 47 R N 0.250 120.679 120.500 -0.119 0.000 2.075 47 R HA -0.133 4.207 4.340 -0.000 0.000 0.232 47 R C 2.244 178.503 176.300 -0.069 0.000 1.126 47 R CA 1.066 57.120 56.100 -0.077 0.000 0.963 47 R CB -0.182 30.070 30.300 -0.081 0.000 0.858 47 R HN 0.318 nan 8.270 nan 0.000 0.435 48 K N -0.211 120.125 120.400 -0.107 0.000 2.283 48 K HA -0.056 4.264 4.320 -0.000 0.000 0.202 48 K C 1.622 178.185 176.600 -0.061 0.000 1.048 48 K CA 1.115 57.351 56.287 -0.086 0.000 0.948 48 K CB 0.061 32.487 32.500 -0.124 0.000 0.742 48 K HN 0.246 nan 8.250 nan 0.000 0.458 49 G N -0.388 108.375 108.800 -0.061 0.000 3.371 49 G HA2 0.225 4.185 3.960 -0.000 0.000 0.248 49 G HA3 0.225 4.185 3.960 -0.000 0.000 0.248 49 G C 0.705 175.604 174.900 -0.001 0.000 1.161 49 G CA 0.250 45.333 45.100 -0.028 0.000 0.796 49 G HN 0.337 nan 8.290 nan 0.000 0.539 50 G N -1.104 107.694 108.800 -0.003 0.000 2.175 50 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.244 50 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.244 50 G C 0.192 175.108 174.900 0.028 0.000 0.982 50 G CA 0.033 45.141 45.100 0.014 0.000 0.641 50 G HN 0.737 nan 8.290 nan 0.000 0.527 51 V N 1.363 121.293 119.914 0.028 0.000 2.432 51 V HA 0.471 4.591 4.120 -0.000 0.000 0.271 51 V C 0.257 176.378 176.094 0.046 0.000 1.046 51 V CA -0.249 62.081 62.300 0.051 0.000 0.945 51 V CB 1.655 33.515 31.823 0.061 0.000 0.992 51 V HN 0.348 nan 8.190 nan 0.000 0.471 52 D N 5.286 125.726 120.400 0.067 0.000 2.380 52 D HA 0.359 4.999 4.640 -0.000 0.000 0.230 52 D C -0.385 175.981 176.300 0.111 0.000 1.154 52 D CA -0.063 53.980 54.000 0.071 0.000 0.859 52 D CB 0.454 41.294 40.800 0.066 0.000 1.045 52 D HN 0.449 nan 8.370 nan 0.000 0.495 53 I N 2.970 123.597 120.570 0.095 0.000 2.354 53 I HA 0.221 4.391 4.170 -0.000 0.000 0.292 53 I C -0.280 175.928 176.117 0.152 0.000 0.989 53 I CA -0.922 60.455 61.300 0.128 0.000 1.188 53 I CB 1.584 39.624 38.000 0.067 0.000 1.342 53 I HN 0.175 nan 8.210 nan 0.000 0.457 54 D N 6.036 126.558 120.400 0.203 0.000 2.359 54 D HA 0.200 4.840 4.640 -0.000 0.000 0.230 54 D C -0.550 175.861 176.300 0.186 0.000 1.118 54 D CA 0.004 54.115 54.000 0.185 0.000 0.844 54 D CB 0.979 41.924 40.800 0.242 0.000 1.059 54 D HN 0.252 nan 8.370 nan 0.000 0.493 58 A N 0.577 123.262 122.820 -0.225 0.000 1.948 58 A HA -0.261 4.059 4.320 -0.000 0.000 0.220 58 A C 1.823 179.320 177.584 -0.145 0.000 1.177 58 A CA 2.614 54.558 52.037 -0.156 0.000 0.636 58 A CB -1.330 17.650 19.000 -0.034 0.000 0.815 58 A HN 0.909 nan 8.150 nan 0.000 0.449 59 H N -1.770 117.295 119.070 -0.009 0.000 2.456 59 H HA -0.021 4.535 4.556 -0.000 0.000 0.296 59 H C 1.688 176.991 175.328 -0.041 0.000 1.079 59 H CA 1.736 57.772 56.048 -0.021 0.000 1.322 59 H CB -1.258 28.499 29.762 -0.008 0.000 1.388 59 H HN 0.274 nan 8.280 nan 0.000 0.538 60 T N 0.546 114.963 114.554 -0.227 0.000 2.821 60 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 60 T C 2.207 176.892 174.700 -0.025 0.000 1.046 60 T CA 1.272 63.313 62.100 -0.097 0.000 1.139 60 T CB -0.407 68.339 68.868 -0.203 0.000 0.871 60 T HN 0.234 nan 8.240 nan 0.000 0.454 61 V N 1.960 121.835 119.914 -0.065 0.000 2.392 61 V HA -0.254 3.866 4.120 -0.000 0.000 0.249 61 V C 2.515 178.599 176.094 -0.016 0.000 1.059 61 V CA 1.707 63.996 62.300 -0.018 0.000 1.051 61 V CB -0.747 30.893 31.823 -0.304 0.000 0.658 61 V HN 0.585 nan 8.190 nan 0.000 0.455 62 Q N -0.695 119.087 119.800 -0.031 0.000 2.230 62 Q HA -0.030 4.310 4.340 -0.000 0.000 0.202 62 Q C 2.122 178.161 176.000 0.065 0.000 0.963 62 Q CA 1.385 57.195 55.803 0.012 0.000 0.866 62 Q CB -0.084 28.673 28.738 0.032 0.000 0.931 62 Q HN 0.602 nan 8.270 nan 0.000 0.452 63 I N -0.439 120.172 120.570 0.068 0.000 2.556 63 I HA 0.019 4.189 4.170 -0.000 0.000 0.251 63 I C 0.992 177.157 176.117 0.080 0.000 1.105 63 I CA 0.541 61.883 61.300 0.071 0.000 1.436 63 I CB 0.373 38.409 38.000 0.060 0.000 1.139 63 I HN -0.040 nan 8.210 nan 0.000 0.438 64 A N 0.122 122.995 122.820 0.088 0.000 3.308 64 A HA 0.370 4.690 4.320 -0.000 0.000 0.275 64 A C -0.762 176.886 177.584 0.107 0.000 0.950 64 A CA -0.354 51.731 52.037 0.080 0.000 0.987 64 A CB -0.387 18.636 19.000 0.038 0.000 1.146 64 A HN 0.161 nan 8.150 nan 0.000 0.488 65 F N 1.633 121.596 119.950 0.021 0.000 2.394 65 F HA 0.588 5.115 4.527 -0.000 0.000 0.340 65 F C -2.173 173.659 175.800 0.053 0.000 1.105 65 F CA -2.012 56.011 58.000 0.039 0.000 1.124 65 F CB 1.080 40.121 39.000 0.069 0.000 1.145 65 F HN 0.184 nan 8.300 nan 0.000 0.505 66 P HA 0.041 nan 4.420 nan 0.000 0.264 66 P C -0.321 176.972 177.300 -0.012 0.000 1.193 66 P CA 0.421 63.371 63.100 -0.249 0.000 0.763 66 P CB 0.553 32.045 31.700 -0.346 0.000 0.810 67 E N 0.289 120.525 120.200 0.060 0.000 2.364 67 E HA 0.018 4.368 4.350 -0.000 0.000 0.196 67 E C 0.133 176.787 176.600 0.090 0.000 0.990 67 E CA 0.268 56.736 56.400 0.114 0.000 0.886 67 E CB 0.261 30.020 29.700 0.098 0.000 0.866 67 E HN 0.502 nan 8.360 nan 0.000 0.493 68 S N 0.654 116.390 115.700 0.060 0.000 2.525 68 S HA 0.152 4.622 4.470 -0.000 0.000 0.278 68 S C 0.912 175.556 174.600 0.072 0.000 1.234 68 S CA -0.633 57.603 58.200 0.060 0.000 1.058 68 S CB 1.984 65.210 63.200 0.043 0.000 0.983 68 S HN 0.035 nan 8.310 nan 0.000 0.495 69 I N 1.538 122.161 120.570 0.087 0.000 2.208 69 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 69 I C 1.490 177.673 176.117 0.110 0.000 1.097 69 I CA 1.752 63.120 61.300 0.113 0.000 1.363 69 I CB -0.568 37.493 38.000 0.103 0.000 1.051 69 I HN 0.738 nan 8.210 nan 0.000 0.413 70 D N 0.087 120.531 120.400 0.072 0.000 2.144 70 D HA -0.236 4.404 4.640 -0.000 0.000 0.199 70 D C 2.013 178.339 176.300 0.044 0.000 0.984 70 D CA 1.350 55.382 54.000 0.053 0.000 0.834 70 D CB -0.137 40.682 40.800 0.032 0.000 0.955 70 D HN 0.560 nan 8.370 nan 0.000 0.465 71 E N 0.433 120.657 120.200 0.040 0.000 2.051 71 E HA -0.092 4.258 4.350 -0.000 0.000 0.192 71 E C 2.387 179.029 176.600 0.071 0.000 0.991 71 E CA 0.463 56.877 56.400 0.024 0.000 0.799 71 E CB 0.011 29.719 29.700 0.014 0.000 0.748 71 E HN 0.181 nan 8.360 nan 0.000 0.449 72 L N 0.903 122.200 121.223 0.123 0.000 2.093 72 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 72 L C 2.025 179.122 176.870 0.379 0.000 1.085 72 L CA 0.668 55.639 54.840 0.218 0.000 0.755 72 L CB -0.457 41.665 42.059 0.105 0.000 0.904 72 L HN 0.176 nan 8.230 nan 0.000 0.435 73 N N 0.521 119.401 118.700 0.300 0.000 2.348 73 N HA -0.166 4.574 4.740 -0.000 0.000 0.185 73 N C 1.713 177.312 175.510 0.147 0.000 1.019 73 N CA 0.956 54.159 53.050 0.256 0.000 0.880 73 N CB -0.255 38.306 38.487 0.123 0.000 0.965 73 N HN 0.336 nan 8.380 nan 0.000 0.437 74 R N -0.458 120.044 120.500 0.003 0.000 2.241 74 R HA -0.062 4.278 4.340 -0.000 0.000 0.224 74 R C -0.050 176.105 176.300 -0.241 0.000 1.101 74 R CA 0.543 56.537 56.100 -0.177 0.000 0.995 74 R CB -0.179 29.917 30.300 -0.340 0.000 0.870 74 R HN 0.293 nan 8.270 nan 0.000 0.463 75 Y N 0.510 120.903 120.300 0.154 0.000 2.308 75 Y HA 0.066 4.616 4.550 -0.000 0.000 0.329 75 Y C 1.108 177.164 175.900 0.259 0.000 1.111 75 Y CA -0.777 57.423 58.100 0.167 0.000 1.179 75 Y CB 0.932 39.443 38.460 0.085 0.000 1.201 75 Y HN -0.147 nan 8.280 nan 0.000 0.483 76 D N 1.104 121.707 120.400 0.339 0.000 2.213 76 D HA 0.048 4.688 4.640 -0.000 0.000 0.205 76 D C -0.222 176.259 176.300 0.302 0.000 0.961 76 D CA 1.026 55.173 54.000 0.244 0.000 0.853 76 D CB 0.419 41.316 40.800 0.162 0.000 0.967 76 D HN 0.188 nan 8.370 nan 0.000 0.496 77 V N 0.834 120.955 119.914 0.346 0.000 2.971 77 V HA 0.397 4.517 4.120 -0.000 0.000 0.309 77 V C -0.497 175.715 176.094 0.197 0.000 1.130 77 V CA -0.892 61.591 62.300 0.304 0.000 0.964 77 V CB 3.070 35.030 31.823 0.228 0.000 1.029 77 V HN -0.145 nan 8.190 nan 0.000 0.427 78 I N 2.594 123.233 120.570 0.115 0.000 2.474 78 I HA 0.621 4.791 4.170 -0.000 0.000 0.294 78 I C -0.921 175.158 176.117 -0.062 0.000 1.005 78 I CA -0.980 60.265 61.300 -0.092 0.000 1.113 78 I CB 2.185 40.020 38.000 -0.275 0.000 1.289 78 I HN 0.282 nan 8.210 nan 0.000 0.436 79 V N 6.952 126.770 119.914 -0.159 0.000 2.448 79 V HA 0.490 4.610 4.120 -0.000 0.000 0.295 79 V C -0.137 175.728 176.094 -0.382 0.000 1.025 79 V CA -0.483 61.639 62.300 -0.297 0.000 0.859 79 V CB 1.988 33.496 31.823 -0.525 0.000 0.988 79 V HN 0.466 nan 8.190 nan 0.000 0.431 80 I N 3.558 123.957 120.570 -0.285 0.000 2.382 80 I HA 0.552 4.722 4.170 -0.000 0.000 0.286 80 I C -0.168 175.830 176.117 -0.197 0.000 1.002 80 I CA -0.067 61.118 61.300 -0.192 0.000 1.135 80 I CB 1.855 39.775 38.000 -0.134 0.000 1.288 80 I HN 0.606 nan 8.210 nan 0.000 0.448 81 S N 4.492 120.110 115.700 -0.136 0.000 2.619 81 S HA 0.298 4.768 4.470 -0.000 0.000 0.280 81 S C -0.321 174.343 174.600 0.107 0.000 1.150 81 S CA -0.399 57.794 58.200 -0.010 0.000 0.978 81 S CB 0.800 64.002 63.200 0.003 0.000 1.041 81 S HN 0.723 nan 8.310 nan 0.000 0.485 82 D N 1.857 122.333 120.400 0.126 0.000 2.708 82 D HA -0.182 4.458 4.640 -0.000 0.000 0.236 82 D C -0.484 175.902 176.300 0.144 0.000 1.146 82 D CA 1.407 55.495 54.000 0.147 0.000 0.662 82 D CB -0.953 39.950 40.800 0.172 0.000 1.059 82 D HN 0.656 nan 8.370 nan 0.000 0.428 83 I N -0.799 119.856 120.570 0.141 0.000 2.534 83 I HA 0.566 4.736 4.170 -0.000 0.000 0.288 83 I C 0.542 176.779 176.117 0.200 0.000 1.077 83 I CA -0.573 60.790 61.300 0.106 0.000 1.051 83 I CB 1.538 39.547 38.000 0.014 0.000 1.234 83 I HN -0.011 nan 8.210 nan 0.000 0.425 84 G N 3.371 112.220 108.800 0.080 0.000 2.504 84 G HA2 0.275 4.235 3.960 -0.000 0.000 0.288 84 G HA3 0.275 4.235 3.960 -0.000 0.000 0.288 84 G C 0.909 175.726 174.900 -0.137 0.000 1.182 84 G CA 0.108 45.198 45.100 -0.016 0.000 0.894 84 G HN 0.836 nan 8.290 nan 0.000 0.521 85 S N 0.544 115.864 115.700 -0.633 0.000 2.400 85 S HA -0.203 4.267 4.470 -0.000 0.000 0.232 85 S C 1.899 176.402 174.600 -0.161 0.000 1.025 85 S CA 1.448 59.357 58.200 -0.485 0.000 0.993 85 S CB -0.335 62.369 63.200 -0.827 0.000 0.808 85 S HN 0.539 nan 8.310 nan 0.000 0.478 86 N N 1.804 120.388 118.700 -0.194 0.000 2.149 86 N HA -0.074 4.666 4.740 -0.000 0.000 0.188 86 N C 1.722 177.137 175.510 -0.158 0.000 1.019 86 N CA 1.879 54.832 53.050 -0.161 0.000 0.857 86 N CB -1.200 37.181 38.487 -0.176 0.000 0.997 86 N HN 0.562 nan 8.380 nan 0.000 0.426 87 T N 0.406 114.849 114.554 -0.185 0.000 2.788 87 T HA -0.027 4.323 4.350 -0.000 0.000 0.268 87 T C 1.710 176.213 174.700 -0.329 0.000 1.044 87 T CA 0.844 62.785 62.100 -0.265 0.000 1.139 87 T CB -0.301 68.365 68.868 -0.337 0.000 0.867 87 T HN 0.191 nan 8.240 nan 0.000 0.454 88 F N 0.605 120.441 119.950 -0.189 0.000 2.206 88 F HA 0.186 4.713 4.527 -0.000 0.000 0.298 88 F C 1.956 177.635 175.800 -0.203 0.000 1.090 88 F CA 0.666 58.504 58.000 -0.269 0.000 1.323 88 F CB -0.257 38.575 39.000 -0.280 0.000 1.028 88 F HN 0.050 nan 8.300 nan 0.000 0.492 89 L N -0.627 120.614 121.223 0.030 0.000 2.446 89 L HA 0.037 4.377 4.340 -0.000 0.000 0.219 89 L C 0.422 177.287 176.870 -0.008 0.000 1.116 89 L CA 0.571 55.412 54.840 0.002 0.000 0.844 89 L CB -0.019 42.029 42.059 -0.018 0.000 0.970 89 L HN 0.082 nan 8.230 nan 0.000 0.457 90 L N -0.096 121.102 121.223 -0.042 0.000 2.839 90 L HA 0.282 4.622 4.340 -0.000 0.000 0.259 90 L C -0.195 176.661 176.870 -0.023 0.000 1.369 90 L CA -0.326 54.493 54.840 -0.035 0.000 0.845 90 L CB 0.453 42.418 42.059 -0.156 0.000 1.181 90 L HN 0.129 nan 8.230 nan 0.000 0.529 91 Q N -0.015 119.793 119.800 0.014 0.000 2.524 91 Q HA 0.060 4.400 4.340 -0.000 0.000 0.246 91 Q C 0.759 176.835 176.000 0.126 0.000 1.063 91 Q CA -0.213 55.620 55.803 0.050 0.000 0.945 91 Q CB 0.861 29.633 28.738 0.058 0.000 1.292 91 Q HN 0.292 nan 8.270 nan 0.000 0.518 92 N N 1.233 120.041 118.700 0.181 0.000 2.149 92 N HA -0.177 4.563 4.740 -0.000 0.000 0.188 92 N C 1.096 176.760 175.510 0.256 0.000 1.019 92 N CA 1.106 54.350 53.050 0.324 0.000 0.857 92 N CB -0.013 38.629 38.487 0.258 0.000 0.997 92 N HN 0.495 nan 8.380 nan 0.000 0.426 93 E N 0.211 120.502 120.200 0.153 0.000 2.153 93 E HA -0.071 4.279 4.350 -0.000 0.000 0.194 93 E C 1.651 178.303 176.600 0.086 0.000 0.988 93 E CA 0.899 57.364 56.400 0.110 0.000 0.811 93 E CB -0.339 29.411 29.700 0.084 0.000 0.746 93 E HN 0.398 nan 8.360 nan 0.000 0.466 94 T N 0.518 115.124 114.554 0.087 0.000 2.735 94 T HA -0.048 4.302 4.350 -0.000 0.000 0.256 94 T C 1.580 176.293 174.700 0.021 0.000 1.042 94 T CA 0.680 62.813 62.100 0.056 0.000 1.147 94 T CB -0.387 68.522 68.868 0.068 0.000 0.865 94 T HN 0.084 nan 8.240 nan 0.000 0.421 95 F N 0.282 120.139 119.950 -0.155 0.000 2.206 95 F HA 0.049 4.576 4.527 -0.000 0.000 0.298 95 F C 1.565 177.085 175.800 -0.466 0.000 1.090 95 F CA 0.953 58.730 58.000 -0.372 0.000 1.323 95 F CB 0.005 38.659 39.000 -0.578 0.000 1.028 95 F HN 0.200 nan 8.300 nan 0.000 0.492 96 Y N -1.668 118.664 120.300 0.054 0.000 2.559 96 Y HA 0.102 4.652 4.550 -0.000 0.000 0.279 96 Y C 2.049 177.927 175.900 -0.036 0.000 1.117 96 Y CA -0.031 58.058 58.100 -0.018 0.000 1.263 96 Y CB -0.562 37.933 38.460 0.058 0.000 1.230 96 Y HN -0.157 nan 8.280 nan 0.000 0.528 97 Q N 0.602 120.487 119.800 0.143 0.000 2.425 97 Q HA 0.165 4.505 4.340 -0.000 0.000 0.204 97 Q C 0.814 176.830 176.000 0.027 0.000 0.933 97 Q CA 0.409 56.259 55.803 0.079 0.000 0.939 97 Q CB 0.178 28.965 28.738 0.082 0.000 1.044 97 Q HN 0.615 nan 8.270 nan 0.000 0.513 98 L N -0.302 120.918 121.223 -0.005 0.000 4.040 98 L HA -0.272 4.068 4.340 -0.000 0.000 0.410 98 L C -0.159 176.706 176.870 -0.009 0.000 1.187 98 L CA 0.416 55.236 54.840 -0.032 0.000 0.956 98 L CB -1.630 40.403 42.059 -0.044 0.000 2.022 98 L HN 0.045 nan 8.230 nan 0.000 0.897 99 K N 0.376 120.783 120.400 0.011 0.000 2.087 99 K HA 0.668 4.988 4.320 -0.000 0.000 0.255 99 K C 0.217 176.829 176.600 0.020 0.000 0.988 99 K CA -0.490 55.808 56.287 0.019 0.000 0.915 99 K CB 1.370 33.889 32.500 0.031 0.000 1.043 99 K HN 0.090 nan 8.250 nan 0.000 0.457 100 I N 2.881 123.464 120.570 0.021 0.000 2.441 100 I HA 0.170 4.340 4.170 -0.000 0.000 0.287 100 I C 0.022 176.161 176.117 0.036 0.000 1.049 100 I CA 0.030 61.345 61.300 0.025 0.000 1.381 100 I CB 0.649 38.661 38.000 0.021 0.000 1.409 100 I HN 0.549 nan 8.210 nan 0.000 0.523 101 K N 6.523 126.949 120.400 0.043 0.000 2.532 101 K HA 0.654 4.974 4.320 -0.000 0.000 0.265 101 K C -2.960 173.677 176.600 0.063 0.000 0.948 101 K CA -1.690 54.631 56.287 0.057 0.000 0.842 101 K CB 1.337 33.878 32.500 0.067 0.000 1.392 101 K HN 0.106 nan 8.250 nan 0.000 0.436 102 P HA -0.002 nan 4.420 nan 0.000 0.267 102 P C -1.057 176.295 177.300 0.087 0.000 1.200 102 P CA -0.328 62.821 63.100 0.082 0.000 0.772 102 P CB 0.370 32.131 31.700 0.101 0.000 0.855 103 N N 1.660 120.402 118.700 0.071 0.000 2.405 103 N HA 0.094 4.834 4.740 -0.000 0.000 0.260 103 N C 1.026 176.573 175.510 0.062 0.000 1.152 103 N CA 0.080 53.163 53.050 0.054 0.000 0.948 103 N CB 0.925 39.435 38.487 0.037 0.000 1.111 103 N HN 0.376 nan 8.380 nan 0.000 0.485 104 A N 5.150 127.991 122.820 0.036 0.000 1.933 104 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 104 A C 2.202 179.729 177.584 -0.096 0.000 1.175 104 A CA 0.957 52.986 52.037 -0.012 0.000 0.628 104 A CB -0.325 18.471 19.000 -0.340 0.000 0.814 104 A HN 0.766 nan 8.150 nan 0.000 0.444 105 L N -0.667 120.478 121.223 -0.130 0.000 2.093 105 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 105 L C 2.591 179.428 176.870 -0.056 0.000 1.085 105 L CA 1.102 55.847 54.840 -0.159 0.000 0.755 105 L CB -0.590 41.401 42.059 -0.113 0.000 0.904 105 L HN 0.376 nan 8.230 nan 0.000 0.435 106 E N 0.038 120.238 120.200 -0.001 0.000 2.077 106 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 106 E C 2.358 179.003 176.600 0.074 0.000 0.989 106 E CA 1.271 57.694 56.400 0.038 0.000 0.800 106 E CB -0.138 29.591 29.700 0.048 0.000 0.746 106 E HN 0.377 nan 8.360 nan 0.000 0.452 107 S N 1.097 116.856 115.700 0.098 0.000 2.359 107 S HA -0.128 4.342 4.470 -0.000 0.000 0.224 107 S C 2.176 176.876 174.600 0.167 0.000 1.035 107 S CA 0.949 59.241 58.200 0.153 0.000 1.018 107 S CB -0.235 63.101 63.200 0.226 0.000 0.876 107 S HN 0.192 nan 8.310 nan 0.000 0.448 108 I N 1.610 122.243 120.570 0.105 0.000 2.202 108 I HA -0.187 3.983 4.170 -0.000 0.000 0.242 108 I C 2.547 178.753 176.117 0.149 0.000 1.091 108 I CA 1.184 62.537 61.300 0.089 0.000 1.368 108 I CB -0.310 37.635 38.000 -0.092 0.000 1.058 108 I HN 0.240 nan 8.210 nan 0.000 0.410 109 K N 1.074 121.513 120.400 0.065 0.000 2.074 109 K HA -0.297 4.023 4.320 -0.000 0.000 0.209 109 K C 2.065 178.772 176.600 0.177 0.000 1.048 109 K CA 2.115 58.441 56.287 0.066 0.000 0.926 109 K CB -0.067 32.439 32.500 0.011 0.000 0.713 109 K HN 0.140 nan 8.250 nan 0.000 0.444 110 E N 0.075 120.376 120.200 0.169 0.000 2.072 110 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 110 E C 1.875 178.580 176.600 0.174 0.000 0.985 110 E CA 1.309 57.806 56.400 0.162 0.000 0.801 110 E CB -0.528 29.254 29.700 0.135 0.000 0.750 110 E HN 0.480 nan 8.360 nan 0.000 0.452 111 Y N 0.105 120.458 120.300 0.088 0.000 2.114 111 Y HA -0.233 4.317 4.550 -0.000 0.000 0.282 111 Y C 1.883 177.838 175.900 0.092 0.000 1.165 111 Y CA 2.045 60.197 58.100 0.087 0.000 1.148 111 Y CB -0.341 38.173 38.460 0.090 0.000 0.972 111 Y HN -0.022 nan 8.280 nan 0.000 0.504 112 V N 0.752 120.700 119.914 0.057 0.000 2.548 112 V HA -0.243 3.877 4.120 -0.000 0.000 0.249 112 V C 2.282 178.398 176.094 0.037 0.000 1.055 112 V CA 2.048 64.346 62.300 -0.004 0.000 1.065 112 V CB -0.638 31.292 31.823 0.178 0.000 0.681 112 V HN 0.318 nan 8.190 nan 0.000 0.462 113 K N 0.623 121.091 120.400 0.113 0.000 2.063 113 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 113 K C 1.726 178.305 176.600 -0.037 0.000 1.048 113 K CA 1.758 58.067 56.287 0.037 0.000 0.928 113 K CB -0.248 32.288 32.500 0.059 0.000 0.713 113 K HN 0.414 nan 8.250 nan 0.000 0.442 114 N N -0.866 117.803 118.700 -0.051 0.000 2.521 114 N HA -0.010 4.730 4.740 -0.000 0.000 0.188 114 N C 0.772 176.208 175.510 -0.124 0.000 1.146 114 N CA 0.995 54.001 53.050 -0.074 0.000 0.893 114 N CB 0.924 39.382 38.487 -0.049 0.000 0.975 114 N HN 0.432 nan 8.380 nan 0.000 0.451 115 G N -1.754 106.949 108.800 -0.161 0.000 2.316 115 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.203 115 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.203 115 G C 0.512 175.270 174.900 -0.237 0.000 0.999 115 G CA -0.292 44.712 45.100 -0.161 0.000 0.649 115 G HN 0.569 nan 8.290 nan 0.000 0.489 116 G N 0.811 109.295 108.800 -0.526 0.000 2.491 116 G HA2 0.585 4.545 3.960 -0.000 0.000 0.238 116 G HA3 0.585 4.545 3.960 -0.000 0.000 0.238 116 G C 0.724 175.475 174.900 -0.248 0.000 1.277 116 G CA 0.727 45.395 45.100 -0.719 0.000 0.851 116 G HN 1.230 nan 8.290 nan 0.000 0.573 117 G N -0.679 108.167 108.800 0.077 0.000 2.420 117 G HA2 0.513 4.473 3.960 -0.000 0.000 0.284 117 G HA3 0.513 4.473 3.960 -0.000 0.000 0.284 117 G C -1.013 174.073 174.900 0.309 0.000 1.177 117 G CA -0.402 44.809 45.100 0.186 0.000 0.841 117 G HN 0.743 nan 8.290 nan 0.000 0.527 118 L N 1.686 123.045 121.223 0.226 0.000 2.409 118 L HA 0.747 5.087 4.340 -0.000 0.000 0.272 118 L C -0.821 176.125 176.870 0.127 0.000 0.980 118 L CA -0.806 54.134 54.840 0.167 0.000 0.826 118 L CB 1.844 43.978 42.059 0.124 0.000 1.268 118 L HN 0.556 nan 8.230 nan 0.000 0.407 122 G N 2.455 111.645 108.800 0.650 0.000 2.684 122 G HA2 0.718 4.678 3.960 -0.000 0.000 0.255 122 G HA3 0.718 4.678 3.960 -0.000 0.000 0.255 122 G C 0.073 175.312 174.900 0.564 0.000 1.219 122 G CA 0.404 45.945 45.100 0.735 0.000 0.901 122 G HN 1.269 nan 8.290 nan 0.000 0.548 123 G N -2.265 106.857 108.800 0.537 0.000 2.359 123 G HA2 0.176 4.136 3.960 -0.000 0.000 0.293 123 G HA3 0.176 4.136 3.960 -0.000 0.000 0.293 123 G C -0.059 174.916 174.900 0.124 0.000 1.300 123 G CA -0.377 44.783 45.100 0.099 0.000 0.888 123 G HN 0.356 nan 8.290 nan 0.000 0.541 124 Y N -0.579 119.548 120.300 -0.289 0.000 2.352 124 Y HA 0.197 4.747 4.550 -0.000 0.000 0.292 124 Y C 2.426 178.310 175.900 -0.026 0.000 1.136 124 Y CA 1.133 59.125 58.100 -0.180 0.000 1.227 124 Y CB -0.046 38.274 38.460 -0.232 0.000 0.991 124 Y HN 0.212 nan 8.280 nan 0.000 0.545 125 L N -0.932 120.393 121.223 0.169 0.000 3.110 125 L HA 0.233 4.573 4.340 -0.000 0.000 0.266 125 L C 0.254 177.240 176.870 0.193 0.000 1.257 125 L CA 0.085 55.012 54.840 0.146 0.000 1.038 125 L CB 0.225 42.347 42.059 0.105 0.000 1.395 125 L HN -0.179 nan 8.230 nan 0.000 0.566 126 S N -0.891 114.936 115.700 0.211 0.000 2.718 126 S HA 0.732 5.201 4.470 -0.000 0.000 0.300 126 S C -0.413 174.339 174.600 0.255 0.000 1.117 126 S CA -0.581 57.689 58.200 0.116 0.000 1.002 126 S CB 1.285 64.465 63.200 -0.034 0.000 1.092 126 S HN 0.098 nan 8.310 nan 0.000 0.542 130 I N 1.089 121.583 120.570 -0.127 0.000 2.618 130 I HA 0.271 4.441 4.170 -0.000 0.000 0.284 130 I C 1.028 177.077 176.117 -0.113 0.000 1.146 130 I CA 0.574 61.732 61.300 -0.235 0.000 1.425 130 I CB 0.265 37.997 38.000 -0.445 0.000 1.383 130 I HN 0.845 nan 8.210 nan 0.000 0.562 131 E N 5.160 125.301 120.200 -0.099 0.000 2.660 131 E HA -0.345 4.005 4.350 -0.000 0.000 0.260 131 E C 0.733 177.310 176.600 -0.038 0.000 1.122 131 E CA 0.450 56.814 56.400 -0.060 0.000 0.755 131 E CB -1.554 28.112 29.700 -0.055 0.000 1.345 131 E HN 1.055 nan 8.360 nan 0.000 0.421 132 A N -0.950 121.855 122.820 -0.025 0.000 2.816 132 A HA -0.395 3.925 4.320 -0.000 0.000 0.270 132 A C 1.324 178.903 177.584 -0.009 0.000 1.413 132 A CA 2.124 54.161 52.037 -0.000 0.000 0.866 132 A CB -1.575 17.425 19.000 -0.001 0.000 1.032 132 A HN 0.435 nan 8.150 nan 0.000 0.642 133 K N -0.818 119.570 120.400 -0.020 0.000 2.148 133 K HA 0.045 4.365 4.320 -0.000 0.000 0.204 133 K C 2.400 178.967 176.600 -0.055 0.000 1.050 133 K CA 1.246 57.511 56.287 -0.037 0.000 0.942 133 K CB -0.248 32.232 32.500 -0.033 0.000 0.724 133 K HN 0.864 nan 8.250 nan 0.000 0.446 134 A N 1.639 124.447 122.820 -0.021 0.000 1.933 134 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 134 A C 1.111 178.555 177.584 -0.232 0.000 1.175 134 A CA 1.620 53.620 52.037 -0.062 0.000 0.628 134 A CB -0.532 18.546 19.000 0.130 0.000 0.814 134 A HN 0.553 nan 8.150 nan 0.000 0.444 135 N N -3.782 114.867 118.700 -0.085 0.000 2.741 135 N HA -0.248 4.492 4.740 -0.000 0.000 0.250 135 N C 0.136 175.585 175.510 -0.102 0.000 1.115 135 N CA 1.284 54.279 53.050 -0.090 0.000 0.724 135 N CB -2.257 36.156 38.487 -0.124 0.000 1.090 135 N HN 0.585 nan 8.380 nan 0.000 0.558 136 Y N 0.055 120.369 120.300 0.023 0.000 2.333 136 Y HA -0.120 4.430 4.550 -0.000 0.000 0.290 136 Y C 2.296 178.203 175.900 0.012 0.000 1.144 136 Y CA 1.709 59.812 58.100 0.004 0.000 1.228 136 Y CB -0.060 38.390 38.460 -0.017 0.000 0.985 136 Y HN 0.261 nan 8.280 nan 0.000 0.542 137 K N 0.415 120.915 120.400 0.167 0.000 2.211 137 K HA -0.169 4.151 4.320 -0.000 0.000 0.204 137 K C 0.598 177.234 176.600 0.060 0.000 1.047 137 K CA 1.500 57.851 56.287 0.107 0.000 0.935 137 K CB -0.052 32.500 32.500 0.087 0.000 0.728 137 K HN 0.254 nan 8.250 nan 0.000 0.452 138 N N 1.165 119.887 118.700 0.035 0.000 2.295 138 N HA -0.005 4.735 4.740 -0.000 0.000 0.221 138 N C -0.439 175.072 175.510 0.001 0.000 1.129 138 N CA 0.377 53.433 53.050 0.011 0.000 0.836 138 N CB 1.024 39.508 38.487 -0.005 0.000 1.040 138 N HN 0.328 nan 8.380 nan 0.000 0.494 139 T N -3.788 110.776 114.554 0.016 0.000 2.926 139 T HA 0.282 4.632 4.350 -0.000 0.000 0.289 139 T C 1.398 176.109 174.700 0.018 0.000 1.054 139 T CA -0.788 61.317 62.100 0.008 0.000 1.015 139 T CB 1.580 70.449 68.868 0.002 0.000 1.167 139 T HN -0.155 nan 8.240 nan 0.000 0.526 140 V N -0.263 119.654 119.914 0.005 0.000 3.383 140 V HA 0.116 4.236 4.120 -0.000 0.000 0.272 140 V C 1.803 177.880 176.094 -0.028 0.000 1.181 140 V CA 0.936 63.235 62.300 -0.002 0.000 1.171 140 V CB -1.310 30.515 31.823 0.003 0.000 0.800 140 V HN 0.709 nan 8.190 nan 0.000 0.515 141 L N 0.719 121.933 121.223 -0.015 0.000 2.446 141 L HA 0.466 4.806 4.340 -0.000 0.000 0.219 141 L C 2.534 179.365 176.870 -0.065 0.000 1.116 141 L CA 1.420 56.224 54.840 -0.059 0.000 0.844 141 L CB -0.591 41.450 42.059 -0.030 0.000 0.970 141 L HN 0.259 nan 8.230 nan 0.000 0.457 142 A N 0.338 123.158 122.820 -0.001 0.000 1.917 142 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 142 A C 2.158 179.720 177.584 -0.037 0.000 1.182 142 A CA 1.951 53.995 52.037 0.012 0.000 0.633 142 A CB -0.624 18.404 19.000 0.047 0.000 0.819 142 A HN 0.707 nan 8.150 nan 0.000 0.448 143 E N -0.230 119.928 120.200 -0.070 0.000 2.204 143 E HA -0.078 4.271 4.350 -0.000 0.000 0.194 143 E C 1.507 177.972 176.600 -0.225 0.000 0.989 143 E CA 1.285 57.640 56.400 -0.073 0.000 0.824 143 E CB -0.445 29.252 29.700 -0.005 0.000 0.756 143 E HN 0.311 nan 8.360 nan 0.000 0.477 144 V N 1.772 121.417 119.914 -0.448 0.000 2.515 144 V HA -0.103 4.017 4.120 -0.000 0.000 0.250 144 V C 1.536 177.495 176.094 -0.225 0.000 1.058 144 V CA 0.924 62.828 62.300 -0.660 0.000 1.064 144 V CB -0.593 30.862 31.823 -0.613 0.000 0.675 144 V HN 0.234 nan 8.190 nan 0.000 0.461 145 L N 1.900 123.053 121.223 -0.116 0.000 2.397 145 L HA 0.206 4.546 4.340 -0.000 0.000 0.271 145 L C -1.131 175.756 176.870 0.028 0.000 1.148 145 L CA -1.327 53.502 54.840 -0.019 0.000 0.825 145 L CB 0.348 42.418 42.059 0.018 0.000 1.117 145 L HN 0.075 nan 8.230 nan 0.000 0.456 146 P HA -0.030 nan 4.420 nan 0.000 0.242 146 P C -0.092 177.224 177.300 0.027 0.000 1.197 146 P CA 0.498 63.631 63.100 0.055 0.000 0.765 146 P CB -0.038 31.702 31.700 0.066 0.000 0.936 147 V N -3.409 116.521 119.914 0.026 0.000 3.046 147 V HA 0.602 4.722 4.120 -0.000 0.000 0.316 147 V C -0.017 176.086 176.094 0.015 0.000 1.104 147 V CA -1.391 60.905 62.300 -0.006 0.000 1.006 147 V CB 2.076 33.861 31.823 -0.064 0.000 1.058 147 V HN -0.256 nan 8.190 nan 0.000 0.440 151 D N 0.174 120.580 120.400 0.010 0.000 2.323 151 D HA 0.161 4.801 4.640 -0.000 0.000 0.209 151 D C 0.608 176.913 176.300 0.009 0.000 0.973 151 D CA 1.128 55.134 54.000 0.011 0.000 0.874 151 D CB 0.899 41.701 40.800 0.004 0.000 0.930 151 D HN 0.665 nan 8.370 nan 0.000 0.521 152 G N -0.476 108.328 108.800 0.006 0.000 3.085 152 G HA2 0.093 4.053 3.960 -0.000 0.000 0.264 152 G HA3 0.093 4.053 3.960 -0.000 0.000 0.264 152 G C -1.115 173.788 174.900 0.004 0.000 1.206 152 G CA -0.467 44.633 45.100 0.001 0.000 0.809 152 G HN -0.142 nan 8.290 nan 0.000 0.592 153 D N 0.981 121.375 120.400 -0.010 0.000 2.570 153 D HA 0.030 4.670 4.640 -0.000 0.000 0.243 153 D C 0.131 176.423 176.300 -0.013 0.000 1.171 153 D CA 0.259 54.250 54.000 -0.016 0.000 0.879 153 D CB 0.964 41.739 40.800 -0.042 0.000 1.143 153 D HN 0.378 nan 8.370 nan 0.000 0.511 154 D N 2.439 122.847 120.400 0.013 0.000 2.402 154 D HA 0.016 4.656 4.640 -0.000 0.000 0.216 154 D C 0.259 176.538 176.300 -0.035 0.000 1.128 154 D CA -0.381 53.615 54.000 -0.006 0.000 0.833 154 D CB -0.108 40.706 40.800 0.024 0.000 0.971 154 D HN 0.204 nan 8.370 nan 0.000 0.503 155 R N 0.039 120.541 120.500 0.002 0.000 2.590 155 R HA 0.414 4.754 4.340 -0.000 0.000 0.274 155 R C -0.514 175.665 176.300 -0.202 0.000 1.061 155 R CA -0.233 55.884 56.100 0.028 0.000 1.081 155 R CB 1.404 31.805 30.300 0.168 0.000 0.984 155 R HN -0.066 nan 8.270 nan 0.000 0.448 156 V N 3.948 123.554 119.914 -0.513 0.000 2.326 156 V HA 0.120 4.240 4.120 -0.000 0.000 0.281 156 V C -0.212 175.595 176.094 -0.479 0.000 1.015 156 V CA -0.689 61.248 62.300 -0.605 0.000 0.823 156 V CB 1.343 32.489 31.823 -1.127 0.000 1.009 156 V HN 0.654 nan 8.190 nan 0.000 0.436 157 E N 4.773 124.881 120.200 -0.153 0.000 2.229 157 E HA 0.351 4.701 4.350 -0.000 0.000 0.283 157 E C -0.404 176.178 176.600 -0.030 0.000 1.030 157 E CA -0.410 55.998 56.400 0.012 0.000 0.836 157 E CB 1.362 31.163 29.700 0.167 0.000 1.068 157 E HN 0.376 nan 8.360 nan 0.000 0.401 158 K N 4.018 124.408 120.400 -0.017 0.000 2.679 158 K HA 0.215 4.535 4.320 -0.000 0.000 0.188 158 K C -2.044 174.602 176.600 0.076 0.000 1.055 158 K CA -1.678 54.617 56.287 0.013 0.000 1.006 158 K CB 1.669 34.166 32.500 -0.006 0.000 1.317 158 K HN 0.211 nan 8.250 nan 0.000 0.584 159 P HA -0.125 nan 4.420 nan 0.000 0.226 159 P C 0.290 177.645 177.300 0.091 0.000 1.153 159 P CA 0.999 64.180 63.100 0.135 0.000 0.777 159 P CB 0.440 32.215 31.700 0.124 0.000 0.794 160 E N 0.033 120.270 120.200 0.062 0.000 2.338 160 E HA 0.207 4.557 4.350 -0.000 0.000 0.197 160 E C 1.210 177.836 176.600 0.044 0.000 1.007 160 E CA 0.655 57.082 56.400 0.045 0.000 0.849 160 E CB -1.008 28.711 29.700 0.031 0.000 0.774 160 E HN 0.271 nan 8.360 nan 0.000 0.506 161 G N 0.658 109.489 108.800 0.052 0.000 2.767 161 G HA2 0.022 3.982 3.960 -0.000 0.000 0.686 161 G HA3 0.022 3.982 3.960 -0.000 0.000 0.686 161 G C -0.690 174.231 174.900 0.034 0.000 1.213 161 G CA -0.411 44.715 45.100 0.044 0.000 0.803 161 G HN 0.282 nan 8.290 nan 0.000 0.603 162 I N -0.842 119.754 120.570 0.043 0.000 2.607 162 I HA 0.616 4.786 4.170 -0.000 0.000 0.290 162 I C 0.699 176.844 176.117 0.047 0.000 1.129 162 I CA -1.741 59.574 61.300 0.024 0.000 1.042 162 I CB 0.981 38.980 38.000 -0.001 0.000 1.242 162 I HN 0.966 nan 8.210 nan 0.000 0.421 163 C N 2.659 121.971 119.300 0.020 0.000 2.605 163 C HA 0.895 5.355 4.460 -0.000 0.000 0.404 163 C C 1.263 176.247 174.990 -0.011 0.000 1.284 163 C CA -0.686 58.354 59.018 0.038 0.000 2.199 163 C CB -0.074 27.682 27.740 0.027 0.000 2.647 163 C HN 1.118 nan 8.230 nan 0.000 0.604 164 A N 1.777 124.611 122.820 0.022 0.000 2.366 164 A HA 0.510 4.830 4.320 -0.000 0.000 0.250 164 A C 0.181 177.578 177.584 -0.312 0.000 1.099 164 A CA 0.029 51.947 52.037 -0.199 0.000 0.794 164 A CB 0.147 19.050 19.000 -0.162 0.000 1.056 164 A HN 0.939 nan 8.150 nan 0.000 0.499 165 E N -0.855 119.065 120.200 -0.466 0.000 2.304 165 E HA 0.472 4.822 4.350 -0.000 0.000 0.277 165 E C -1.024 175.285 176.600 -0.484 0.000 0.898 165 E CA -0.663 55.484 56.400 -0.422 0.000 0.764 165 E CB 2.062 31.614 29.700 -0.246 0.000 1.216 165 E HN 0.869 nan 8.360 nan 0.000 0.419 166 A N 2.141 124.684 122.820 -0.462 0.000 2.409 166 A HA 0.320 4.639 4.320 -0.000 0.000 0.267 166 A C 0.996 178.487 177.584 -0.155 0.000 1.127 166 A CA -0.292 51.582 52.037 -0.273 0.000 0.795 166 A CB 0.156 19.103 19.000 -0.088 0.000 1.061 166 A HN 0.488 nan 8.150 nan 0.000 0.502 167 V N 0.206 120.037 119.914 -0.138 0.000 2.922 167 V HA 0.160 4.280 4.120 -0.000 0.000 0.242 167 V C 0.781 176.841 176.094 -0.058 0.000 1.094 167 V CA 1.116 63.358 62.300 -0.096 0.000 1.106 167 V CB -0.185 31.574 31.823 -0.107 0.000 0.799 167 V HN 0.555 nan 8.190 nan 0.000 0.474 168 S N 2.503 118.173 115.700 -0.051 0.000 2.468 168 S HA 0.458 4.928 4.470 -0.000 0.000 0.190 168 S C -2.007 172.590 174.600 -0.005 0.000 1.445 168 S CA -0.661 57.531 58.200 -0.014 0.000 1.084 168 S CB 1.066 64.277 63.200 0.017 0.000 1.175 168 S HN 0.429 nan 8.310 nan 0.000 0.484 169 P HA -0.097 nan 4.420 nan 0.000 0.230 169 P C 1.409 178.697 177.300 -0.019 0.000 1.158 169 P CA 0.614 63.722 63.100 0.013 0.000 0.769 169 P CB 0.190 31.913 31.700 0.037 0.000 0.807 170 E N -1.102 119.086 120.200 -0.018 0.000 2.442 170 E HA -0.111 4.239 4.350 -0.000 0.000 0.195 170 E C 0.538 177.097 176.600 -0.069 0.000 1.030 170 E CA 0.093 56.467 56.400 -0.043 0.000 0.869 170 E CB -0.988 28.692 29.700 -0.033 0.000 0.857 170 E HN 0.321 nan 8.360 nan 0.000 0.505 171 H N 3.121 122.102 119.070 -0.149 0.000 3.001 171 H HA 0.012 4.568 4.556 -0.000 0.000 0.334 171 H C -1.426 173.730 175.328 -0.286 0.000 1.034 171 H CA -0.705 55.213 56.048 -0.217 0.000 1.420 171 H CB 1.337 30.960 29.762 -0.232 0.000 1.405 171 H HN -0.081 nan 8.280 nan 0.000 0.593 172 P HA -0.199 nan 4.420 nan 0.000 0.217 172 P C 1.741 178.875 177.300 -0.277 0.000 1.151 172 P CA 0.877 63.757 63.100 -0.368 0.000 0.849 172 P CB 0.209 31.678 31.700 -0.384 0.000 0.787 173 V N -0.080 119.709 119.914 -0.208 0.000 2.427 173 V HA -0.148 3.972 4.120 -0.000 0.000 0.248 173 V C 2.411 178.205 176.094 -0.500 0.000 1.051 173 V CA 2.193 64.370 62.300 -0.204 0.000 1.048 173 V CB -0.847 30.897 31.823 -0.132 0.000 0.666 173 V HN 0.092 nan 8.190 nan 0.000 0.456 174 V N -3.147 116.432 119.914 -0.558 0.000 3.477 174 V HA 0.398 4.518 4.120 -0.000 0.000 0.297 174 V C 0.642 176.235 176.094 -0.834 0.000 1.433 174 V CA -0.419 61.241 62.300 -1.068 0.000 1.052 174 V CB -0.418 31.224 31.823 -0.301 0.000 0.895 174 V HN 0.428 nan 8.190 nan 0.000 0.438 175 N N 2.318 120.715 118.700 -0.506 0.000 2.411 175 N HA 0.398 5.138 4.740 -0.000 0.000 0.265 175 N C 1.364 176.711 175.510 -0.273 0.000 1.266 175 N CA 1.903 54.782 53.050 -0.284 0.000 0.889 175 N CB 0.692 39.064 38.487 -0.191 0.000 1.069 175 N HN 0.736 nan 8.380 nan 0.000 0.476 176 G N 2.833 111.532 108.800 -0.168 0.000 2.279 176 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.223 176 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.223 176 G C 0.087 174.829 174.900 -0.263 0.000 1.015 176 G CA -0.343 44.682 45.100 -0.124 0.000 0.621 176 G HN 0.472 nan 8.290 nan 0.000 0.506 177 F N 2.785 122.310 119.950 -0.709 0.000 2.595 177 F HA 0.514 5.041 4.527 -0.000 0.000 0.359 177 F C 1.252 176.735 175.800 -0.527 0.000 1.147 177 F CA -0.153 57.146 58.000 -1.169 0.000 1.341 177 F CB 0.939 39.564 39.000 -0.626 0.000 1.104 177 F HN 0.580 nan 8.300 nan 0.000 0.603 178 S N -0.327 115.296 115.700 -0.129 0.000 2.688 178 S HA 0.426 4.896 4.470 -0.000 0.000 0.275 178 S C -0.825 173.968 174.600 0.322 0.000 1.175 178 S CA -1.082 57.201 58.200 0.138 0.000 0.818 178 S CB 1.843 65.157 63.200 0.190 0.000 1.157 178 S HN 0.545 nan 8.310 nan 0.000 0.482 179 D N -0.030 120.543 120.400 0.288 0.000 2.735 179 D HA -0.176 4.464 4.640 -0.000 0.000 0.235 179 D C -1.109 175.356 176.300 0.275 0.000 1.175 179 D CA 0.669 54.849 54.000 0.299 0.000 0.683 179 D CB -1.607 39.374 40.800 0.302 0.000 1.008 179 D HN 0.540 nan 8.370 nan 0.000 0.416 180 Y N 0.108 120.516 120.300 0.179 0.000 2.721 180 Y HA 0.164 4.714 4.550 -0.000 0.000 0.329 180 Y C -1.032 174.709 175.900 -0.265 0.000 1.211 180 Y CA -0.771 57.247 58.100 -0.137 0.000 1.512 180 Y CB 0.387 38.824 38.460 -0.038 0.000 1.249 180 Y HN 0.138 nan 8.280 nan 0.000 0.549 181 P HA 0.164 nan 4.420 nan 0.000 0.278 181 P C -0.729 176.405 177.300 -0.276 0.000 1.266 181 P CA -0.449 62.451 63.100 -0.333 0.000 0.807 181 P CB 1.201 32.632 31.700 -0.447 0.000 1.094 182 V N -1.989 117.775 119.914 -0.249 0.000 2.904 182 V HA 0.542 4.662 4.120 -0.000 0.000 0.305 182 V C -0.517 175.303 176.094 -0.456 0.000 1.067 182 V CA -0.279 61.915 62.300 -0.176 0.000 1.044 182 V CB -0.228 31.559 31.823 -0.060 0.000 1.050 182 V HN 0.250 nan 8.190 nan 0.000 0.475 183 F N 1.899 121.795 119.950 -0.091 0.000 2.561 183 F HA 0.663 5.190 4.527 -0.000 0.000 0.321 183 F C 0.363 176.129 175.800 -0.056 0.000 1.065 183 F CA -0.901 57.055 58.000 -0.074 0.000 0.934 183 F CB 1.845 40.744 39.000 -0.167 0.000 1.215 183 F HN 0.252 nan 8.300 nan 0.000 0.471 184 L N 1.564 122.864 121.223 0.129 0.000 2.628 184 L HA 0.527 4.867 4.340 -0.000 0.000 0.229 184 L C 0.587 177.371 176.870 -0.142 0.000 1.137 184 L CA 0.082 54.966 54.840 0.073 0.000 0.909 184 L CB -0.649 41.520 42.059 0.182 0.000 1.137 184 L HN 0.801 nan 8.230 nan 0.000 0.470 185 G N -1.471 107.036 108.800 -0.489 0.000 2.324 185 G HA2 0.387 4.347 3.960 -0.000 0.000 0.293 185 G HA3 0.387 4.347 3.960 -0.000 0.000 0.293 185 G C -2.018 172.007 174.900 -1.458 0.000 1.297 185 G CA -0.115 44.315 45.100 -1.116 0.000 0.853 185 G HN 0.007 nan 8.290 nan 0.000 0.535 186 Y N -1.964 117.271 120.300 -1.774 0.000 2.741 186 Y HA 0.660 5.210 4.550 -0.000 0.000 0.339 186 Y C -0.983 174.487 175.900 -0.717 0.000 1.226 186 Y CA -1.609 55.771 58.100 -1.200 0.000 1.072 186 Y CB 0.558 38.585 38.460 -0.722 0.000 1.331 186 Y HN 0.513 nan 8.280 nan 0.000 0.453 187 N N 2.434 121.059 118.700 -0.125 0.000 2.458 187 N HA 0.089 4.829 4.740 -0.000 0.000 0.270 187 N C -1.109 174.341 175.510 -0.101 0.000 1.102 187 N CA -0.457 52.558 53.050 -0.057 0.000 0.967 187 N CB 1.721 40.228 38.487 0.034 0.000 1.078 187 N HN 0.713 nan 8.380 nan 0.000 0.471 188 Q N 1.599 121.315 119.800 -0.140 0.000 2.296 188 Q HA 0.463 4.803 4.340 -0.000 0.000 0.262 188 Q C -1.051 174.879 176.000 -0.118 0.000 0.981 188 Q CA -0.332 55.438 55.803 -0.055 0.000 0.905 188 Q CB 0.620 29.311 28.738 -0.079 0.000 1.186 188 Q HN 0.736 nan 8.270 nan 0.000 0.399 189 A N 3.155 125.888 122.820 -0.145 0.000 2.535 189 A HA 0.770 5.090 4.320 -0.000 0.000 0.296 189 A C -1.570 175.942 177.584 -0.121 0.000 1.248 189 A CA -0.586 51.360 52.037 -0.152 0.000 0.686 189 A CB 1.533 20.385 19.000 -0.247 0.000 1.315 189 A HN 0.481 nan 8.150 nan 0.000 0.460 190 V N 0.571 120.427 119.914 -0.097 0.000 2.525 190 V HA 0.630 4.750 4.120 -0.000 0.000 0.299 190 V C 0.531 176.583 176.094 -0.070 0.000 1.034 190 V CA -0.376 61.877 62.300 -0.077 0.000 0.863 190 V CB 1.047 32.840 31.823 -0.050 0.000 0.999 190 V HN 1.476 nan 8.190 nan 0.000 0.423 191 A N 5.653 128.427 122.820 -0.077 0.000 2.498 191 A HA 0.424 4.744 4.320 -0.000 0.000 0.239 191 A C 0.640 178.208 177.584 -0.027 0.000 1.068 191 A CA -0.016 51.987 52.037 -0.056 0.000 0.766 191 A CB 0.095 19.057 19.000 -0.063 0.000 1.003 191 A HN 0.857 nan 8.150 nan 0.000 0.497 192 R N 1.416 121.913 120.500 -0.006 0.000 2.738 192 R HA 0.075 4.415 4.340 -0.000 0.000 0.268 192 R C 0.065 176.372 176.300 0.012 0.000 1.062 192 R CA -0.464 55.642 56.100 0.010 0.000 1.158 192 R CB 0.369 30.687 30.300 0.030 0.000 1.046 192 R HN 0.765 nan 8.270 nan 0.000 0.493 193 D N 1.251 121.659 120.400 0.014 0.000 2.104 193 D HA -0.155 4.485 4.640 -0.000 0.000 0.194 193 D C 0.623 176.937 176.300 0.024 0.000 0.994 193 D CA 1.566 55.574 54.000 0.013 0.000 0.830 193 D CB -0.090 40.718 40.800 0.012 0.000 0.959 193 D HN 0.473 nan 8.370 nan 0.000 0.452 194 D N 0.176 120.596 120.400 0.034 0.000 2.358 194 D HA 0.163 4.803 4.640 -0.000 0.000 0.241 194 D C 0.016 176.353 176.300 0.062 0.000 1.094 194 D CA 0.142 54.169 54.000 0.046 0.000 0.907 194 D CB -0.056 40.774 40.800 0.050 0.000 0.893 194 D HN 0.090 nan 8.370 nan 0.000 0.528 195 A N 0.260 123.114 122.820 0.056 0.000 2.340 195 A HA 0.439 4.759 4.320 -0.000 0.000 0.331 195 A C -0.583 177.042 177.584 0.068 0.000 1.140 195 A CA -0.805 51.276 52.037 0.073 0.000 0.801 195 A CB 1.230 20.262 19.000 0.055 0.000 1.234 195 A HN -0.142 nan 8.150 nan 0.000 0.469 196 D N 1.906 122.372 120.400 0.111 0.000 2.359 196 D HA 0.355 4.995 4.640 -0.000 0.000 0.230 196 D C -0.383 175.948 176.300 0.051 0.000 1.118 196 D CA 0.089 54.150 54.000 0.101 0.000 0.844 196 D CB 1.511 42.417 40.800 0.178 0.000 1.059 196 D HN 0.146 nan 8.370 nan 0.000 0.493 197 V N 2.922 122.828 119.914 -0.013 0.000 2.461 197 V HA 0.055 4.175 4.120 -0.000 0.000 0.275 197 V C 1.314 177.357 176.094 -0.086 0.000 1.047 197 V CA -0.307 61.946 62.300 -0.078 0.000 0.955 197 V CB 1.573 33.334 31.823 -0.103 0.000 0.988 197 V HN 0.376 nan 8.190 nan 0.000 0.471 198 V N 5.293 125.132 119.914 -0.126 0.000 2.908 198 V HA 0.279 4.399 4.120 -0.000 0.000 0.240 198 V C 0.342 176.345 176.094 -0.153 0.000 1.117 198 V CA 0.641 62.861 62.300 -0.133 0.000 1.133 198 V CB 0.215 31.932 31.823 -0.177 0.000 0.857 198 V HN 0.597 nan 8.190 nan 0.000 0.478 199 L N 0.350 121.454 121.223 -0.198 0.000 2.341 199 L HA 0.704 5.044 4.340 -0.000 0.000 0.267 199 L C -0.140 176.532 176.870 -0.330 0.000 1.009 199 L CA -0.301 54.375 54.840 -0.274 0.000 0.819 199 L CB 2.140 44.035 42.059 -0.274 0.000 1.323 199 L HN 0.235 nan 8.230 nan 0.000 0.425 200 T N -0.876 113.461 114.554 -0.362 0.000 2.907 200 T HA 0.791 5.141 4.350 -0.000 0.000 0.290 200 T C -0.804 173.612 174.700 -0.473 0.000 1.066 200 T CA -0.737 61.128 62.100 -0.392 0.000 1.012 200 T CB 2.375 71.066 68.868 -0.295 0.000 1.184 200 T HN 0.563 nan 8.240 nan 0.000 0.522 201 I N 1.844 122.080 120.570 -0.556 0.000 2.571 201 I HA 0.423 4.593 4.170 -0.000 0.000 0.286 201 I C -0.269 175.503 176.117 -0.575 0.000 1.134 201 I CA -0.348 60.560 61.300 -0.655 0.000 1.052 201 I CB 1.417 38.799 38.000 -1.030 0.000 1.237 201 I HN 1.025 nan 8.210 nan 0.000 0.435 202 N N 5.502 124.008 118.700 -0.324 0.000 2.716 202 N HA -0.305 4.435 4.740 -0.000 0.000 0.250 202 N C 0.109 175.520 175.510 -0.165 0.000 1.033 202 N CA 1.782 54.727 53.050 -0.174 0.000 0.727 202 N CB -1.313 37.142 38.487 -0.052 0.000 0.950 202 N HN 0.965 nan 8.380 nan 0.000 0.541 203 N N -2.795 115.785 118.700 -0.200 0.000 2.863 203 N HA -0.202 4.538 4.740 -0.000 0.000 0.245 203 N C -1.292 174.103 175.510 -0.192 0.000 1.001 203 N CA 1.248 54.195 53.050 -0.171 0.000 0.901 203 N CB -0.596 37.825 38.487 -0.110 0.000 1.124 203 N HN 0.546 nan 8.380 nan 0.000 0.582 204 D N 0.107 120.338 120.400 -0.282 0.000 2.268 204 D HA 0.304 4.944 4.640 -0.000 0.000 0.249 204 D C -2.325 173.745 176.300 -0.384 0.000 1.008 204 D CA -1.411 52.415 54.000 -0.290 0.000 0.939 204 D CB 0.995 41.643 40.800 -0.253 0.000 1.170 204 D HN -0.091 nan 8.370 nan 0.000 0.468 205 P HA 0.018 nan 4.420 nan 0.000 0.268 205 P C 0.249 177.254 177.300 -0.491 0.000 1.204 205 P CA -0.229 62.664 63.100 -0.346 0.000 0.768 205 P CB 1.124 32.665 31.700 -0.264 0.000 0.842 206 L N 3.745 124.653 121.223 -0.524 0.000 2.526 206 L HA 0.417 4.757 4.340 -0.000 0.000 0.210 206 L C -0.016 176.488 176.870 -0.610 0.000 1.048 206 L CA 0.946 55.361 54.840 -0.709 0.000 0.852 206 L CB -0.095 41.490 42.059 -0.791 0.000 1.128 206 L HN 0.246 nan 8.230 nan 0.000 0.482 207 L N 0.526 121.512 121.223 -0.395 0.000 2.410 207 L HA 0.745 5.085 4.340 -0.000 0.000 0.270 207 L C -1.583 175.082 176.870 -0.341 0.000 0.983 207 L CA -0.577 54.088 54.840 -0.292 0.000 0.822 207 L CB 1.973 43.947 42.059 -0.141 0.000 1.285 207 L HN -0.201 nan 8.230 nan 0.000 0.409 208 V N 5.117 124.768 119.914 -0.437 0.000 2.733 208 V HA 0.518 4.638 4.120 -0.000 0.000 0.306 208 V C -0.933 174.902 176.094 -0.432 0.000 1.084 208 V CA -0.477 61.635 62.300 -0.313 0.000 0.905 208 V CB 1.754 33.471 31.823 -0.177 0.000 1.010 208 V HN 0.547 nan 8.190 nan 0.000 0.424 209 F N 2.029 121.991 119.950 0.019 0.000 2.492 209 F HA 0.946 5.473 4.527 -0.000 0.000 0.327 209 F C 0.851 176.726 175.800 0.126 0.000 1.079 209 F CA -0.168 57.906 58.000 0.124 0.000 0.967 209 F CB 2.376 41.519 39.000 0.239 0.000 1.169 209 F HN 0.689 nan 8.300 nan 0.000 0.472 210 G N 0.826 109.823 108.800 0.329 0.000 2.815 210 G HA2 0.707 4.667 3.960 -0.000 0.000 0.305 210 G HA3 0.707 4.667 3.960 -0.000 0.000 0.305 210 G C -1.793 173.229 174.900 0.204 0.000 1.277 210 G CA -0.781 44.453 45.100 0.223 0.000 0.795 210 G HN 0.501 nan 8.290 nan 0.000 0.528 211 E N -1.428 118.871 120.200 0.164 0.000 2.383 211 E HA 0.465 4.815 4.350 -0.000 0.000 0.275 211 E C -2.183 174.537 176.600 0.201 0.000 0.918 211 E CA -0.722 55.763 56.400 0.142 0.000 0.764 211 E CB 3.209 32.958 29.700 0.082 0.000 1.252 211 E HN 0.397 nan 8.360 nan 0.000 0.449 212 Y N 2.689 123.006 120.300 0.028 0.000 2.400 212 Y HA 0.147 4.697 4.550 -0.000 0.000 0.335 212 Y C 0.093 175.995 175.900 0.003 0.000 1.066 212 Y CA -0.078 58.034 58.100 0.020 0.000 1.285 212 Y CB 0.046 38.521 38.460 0.026 0.000 1.103 212 Y HN 0.761 nan 8.280 nan 0.000 0.490 213 Q N 1.110 120.722 119.800 -0.314 0.000 1.675 213 Q HA -0.384 3.956 4.340 -0.000 0.000 0.365 213 Q C 0.984 176.920 176.000 -0.107 0.000 0.856 213 Q CA 1.895 57.555 55.803 -0.238 0.000 0.832 213 Q CB -0.707 27.841 28.738 -0.318 0.000 3.604 213 Q HN 0.711 nan 8.270 nan 0.000 0.678 214 Q N 0.301 120.047 119.800 -0.090 0.000 2.167 214 Q HA 0.011 4.351 4.340 -0.000 0.000 0.202 214 Q C 0.886 176.854 176.000 -0.054 0.000 0.970 214 Q CA 1.353 57.115 55.803 -0.067 0.000 0.855 214 Q CB -0.159 28.536 28.738 -0.072 0.000 0.911 214 Q HN 0.463 nan 8.270 nan 0.000 0.438 215 G N 1.439 110.221 108.800 -0.031 0.000 2.444 215 G HA2 0.227 4.187 3.960 -0.000 0.000 0.268 215 G HA3 0.227 4.187 3.960 -0.000 0.000 0.268 215 G C -0.236 174.686 174.900 0.038 0.000 1.203 215 G CA -0.469 44.621 45.100 -0.017 0.000 0.835 215 G HN -0.094 nan 8.290 nan 0.000 0.543 216 K N 0.602 121.020 120.400 0.031 0.000 2.144 216 K HA 0.469 4.789 4.320 -0.000 0.000 0.270 216 K C 0.351 177.047 176.600 0.160 0.000 1.005 216 K CA -0.243 56.092 56.287 0.080 0.000 0.932 216 K CB 1.533 34.038 32.500 0.008 0.000 1.021 216 K HN 0.701 nan 8.250 nan 0.000 0.462 217 T N -2.330 112.355 114.554 0.219 0.000 2.906 217 T HA 0.816 5.166 4.350 -0.000 0.000 0.295 217 T C -0.913 173.946 174.700 0.265 0.000 1.061 217 T CA -1.001 61.224 62.100 0.209 0.000 1.000 217 T CB 2.043 70.999 68.868 0.147 0.000 1.103 217 T HN 0.554 nan 8.240 nan 0.000 0.486 218 A N 0.521 123.445 122.820 0.173 0.000 2.520 218 A HA 0.710 5.030 4.320 -0.000 0.000 0.298 218 A C -0.942 176.661 177.584 0.032 0.000 1.051 218 A CA -0.864 51.190 52.037 0.029 0.000 0.690 218 A CB 1.219 20.265 19.000 0.076 0.000 1.281 218 A HN 1.083 nan 8.150 nan 0.000 0.402 219 C N 1.547 120.825 119.300 -0.037 0.000 2.364 219 C HA 0.701 5.161 4.460 -0.000 0.000 0.324 219 C C -0.284 174.770 174.990 0.106 0.000 1.234 219 C CA -0.526 58.571 59.018 0.132 0.000 1.417 219 C CB 0.043 27.883 27.740 0.165 0.000 2.101 219 C HN 0.809 nan 8.230 nan 0.000 0.466 223 D N 0.574 121.507 120.400 0.887 0.000 2.217 223 D HA 0.409 5.049 4.640 -0.000 0.000 0.248 223 D C 1.267 178.157 176.300 0.983 0.000 1.008 223 D CA -0.259 54.233 54.000 0.820 0.000 0.914 223 D CB 1.603 42.771 40.800 0.614 0.000 1.182 223 D HN 0.699 nan 8.370 nan 0.000 0.451 224 C N 0.202 119.940 119.300 0.730 0.000 2.618 224 C HA 0.437 4.897 4.460 -0.000 0.000 0.264 224 C C 0.755 176.082 174.990 0.561 0.000 1.334 224 C CA -0.528 58.907 59.018 0.695 0.000 1.731 224 C CB -1.074 26.702 27.740 0.060 0.000 1.852 224 C HN 0.258 nan 8.230 nan 0.000 0.566 225 S N 0.499 116.481 115.700 0.471 0.000 2.667 225 S HA 0.654 5.124 4.470 -0.000 0.000 0.292 225 S C -2.951 171.824 174.600 0.293 0.000 1.126 225 S CA -0.564 57.828 58.200 0.320 0.000 0.881 225 S CB 1.557 64.915 63.200 0.264 0.000 1.132 225 S HN 0.016 nan 8.310 nan 0.000 0.492 226 P HA 0.103 nan 4.420 nan 0.000 0.268 226 P C 0.384 177.740 177.300 0.093 0.000 1.208 226 P CA 0.063 63.270 63.100 0.179 0.000 0.777 226 P CB 0.176 31.963 31.700 0.145 0.000 0.875 227 H N 0.534 119.567 119.070 -0.061 0.000 2.563 227 H HA 0.060 4.616 4.556 -0.000 0.000 0.264 227 H C 0.977 176.478 175.328 0.287 0.000 0.957 227 H CA 0.443 56.538 56.048 0.079 0.000 1.173 227 H CB -0.476 29.302 29.762 0.027 0.000 1.420 227 H HN 0.329 nan 8.280 nan 0.000 0.551 228 W N 2.781 123.874 121.300 -0.346 0.000 2.355 228 W HA 0.153 4.813 4.660 -0.000 0.000 0.309 228 W C 1.513 178.144 176.519 0.187 0.000 1.206 228 W CA 1.118 58.378 57.345 -0.142 0.000 1.284 228 W CB -0.904 28.552 29.460 -0.006 0.000 1.145 228 W HN 0.287 nan 8.180 nan 0.000 0.502 229 G N 1.344 110.490 108.800 0.576 0.000 2.389 229 G HA2 0.311 4.271 3.960 -0.000 0.000 0.287 229 G HA3 0.311 4.271 3.960 -0.000 0.000 0.287 229 G C 0.357 175.489 174.900 0.387 0.000 1.126 229 G CA -0.069 45.433 45.100 0.670 0.000 1.073 229 G HN 0.019 nan 8.290 nan 0.000 0.429 230 T N 0.873 115.560 114.554 0.221 0.000 2.788 230 T HA 0.148 4.498 4.350 -0.000 0.000 0.287 230 T C 1.363 176.122 174.700 0.099 0.000 1.007 230 T CA -0.513 61.658 62.100 0.119 0.000 1.005 230 T CB 1.314 70.192 68.868 0.017 0.000 1.012 230 T HN 0.361 nan 8.240 nan 0.000 0.530 231 Q N 0.100 119.934 119.800 0.056 0.000 2.096 231 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 231 Q C 2.327 178.329 176.000 0.003 0.000 0.982 231 Q CA 1.764 57.575 55.803 0.014 0.000 0.850 231 Q CB -0.620 28.124 28.738 0.010 0.000 0.901 231 Q HN 0.929 nan 8.270 nan 0.000 0.422 232 Q N -0.493 119.318 119.800 0.019 0.000 2.112 232 Q HA -0.154 4.186 4.340 -0.000 0.000 0.206 232 Q C 0.698 176.748 176.000 0.084 0.000 0.987 232 Q CA 0.610 56.432 55.803 0.031 0.000 0.858 232 Q CB -0.078 28.660 28.738 -0.000 0.000 0.905 232 Q HN 0.165 nan 8.270 nan 0.000 0.420 236 W N 6.372 127.610 121.300 -0.103 0.000 2.322 236 W HA 0.500 5.160 4.660 -0.000 0.000 0.328 236 W C -2.620 173.834 176.519 -0.108 0.000 1.395 236 W CA -1.549 55.772 57.345 -0.040 0.000 1.267 236 W CB 0.265 29.791 29.460 0.109 0.000 1.259 236 W HN 0.078 nan 8.180 nan 0.000 0.560 237 P HA -0.053 nan 4.420 nan 0.000 0.267 237 P C -0.126 176.195 177.300 -1.632 0.000 1.200 237 P CA 0.644 63.151 63.100 -0.988 0.000 0.772 237 P CB 0.301 31.306 31.700 -1.158 0.000 0.855 238 F N -2.264 117.114 119.950 -0.953 0.000 2.496 238 F HA -0.289 4.238 4.527 -0.000 0.000 0.523 238 F C 1.597 176.736 175.800 -1.101 0.000 0.526 238 F CA 0.951 58.081 58.000 -1.451 0.000 1.272 238 F CB -3.035 34.386 39.000 -2.633 0.000 1.968 238 F HN 0.327 nan 8.300 nan 0.000 0.263 239 Y N 1.599 121.555 120.300 -0.573 0.000 2.081 239 Y HA -0.271 4.279 4.550 -0.000 0.000 0.280 239 Y C 2.313 178.223 175.900 0.018 0.000 1.163 239 Y CA 2.889 60.980 58.100 -0.016 0.000 1.135 239 Y CB -0.704 37.783 38.460 0.045 0.000 0.970 239 Y HN 0.206 nan 8.280 nan 0.000 0.498 240 T N 0.339 114.901 114.554 0.013 0.000 2.821 240 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 240 T C 1.349 176.048 174.700 -0.001 0.000 1.046 240 T CA 1.404 63.507 62.100 0.004 0.000 1.139 240 T CB -0.331 68.543 68.868 0.010 0.000 0.871 240 T HN 0.430 nan 8.240 nan 0.000 0.454 241 D N 1.137 121.510 120.400 -0.046 0.000 2.117 241 D HA -0.047 4.593 4.640 -0.000 0.000 0.197 241 D C 2.121 178.546 176.300 0.209 0.000 0.987 241 D CA 0.588 54.645 54.000 0.095 0.000 0.829 241 D CB -0.496 40.392 40.800 0.147 0.000 0.961 241 D HN 0.195 nan 8.370 nan 0.000 0.460 242 L N 0.234 121.517 121.223 0.100 0.000 1.978 242 L HA -0.200 4.140 4.340 -0.000 0.000 0.218 242 L C 2.165 178.965 176.870 -0.116 0.000 1.075 242 L CA 1.889 56.777 54.840 0.080 0.000 0.767 242 L CB -0.970 41.000 42.059 -0.148 0.000 0.890 242 L HN 0.129 nan 8.230 nan 0.000 0.434 243 W N -1.369 119.948 121.300 0.027 0.000 2.355 243 W HA -0.122 4.538 4.660 -0.000 0.000 0.309 243 W C 2.494 179.059 176.519 0.076 0.000 1.206 243 W CA 1.015 58.363 57.345 0.006 0.000 1.284 243 W CB -0.880 28.500 29.460 -0.132 0.000 1.145 243 W HN -0.052 nan 8.180 nan 0.000 0.502 244 V N 1.296 121.361 119.914 0.252 0.000 2.255 244 V HA -0.353 3.767 4.120 -0.000 0.000 0.247 244 V C 2.089 178.304 176.094 0.201 0.000 1.051 244 V CA 2.198 64.613 62.300 0.192 0.000 1.018 244 V CB -0.967 30.933 31.823 0.128 0.000 0.641 244 V HN 0.187 nan 8.190 nan 0.000 0.445 245 N N 0.346 119.164 118.700 0.196 0.000 2.025 245 N HA -0.187 4.553 4.740 -0.000 0.000 0.194 245 N C 2.138 177.792 175.510 0.240 0.000 1.044 245 N CA 2.357 55.516 53.050 0.182 0.000 0.851 245 N CB -1.083 37.490 38.487 0.143 0.000 1.036 245 N HN 0.624 nan 8.380 nan 0.000 0.422 246 T N 0.851 115.578 114.554 0.288 0.000 2.759 246 T HA -0.090 4.260 4.350 -0.000 0.000 0.269 246 T C 2.080 177.047 174.700 0.445 0.000 1.042 246 T CA 0.943 63.312 62.100 0.449 0.000 1.140 246 T CB -0.387 68.793 68.868 0.520 0.000 0.864 246 T HN 0.144 nan 8.240 nan 0.000 0.455 247 L N 0.067 121.503 121.223 0.356 0.000 2.017 247 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 247 L C 3.181 180.199 176.870 0.247 0.000 1.073 247 L CA 1.853 56.871 54.840 0.297 0.000 0.745 247 L CB -0.651 41.563 42.059 0.259 0.000 0.894 247 L HN 0.326 nan 8.230 nan 0.000 0.432 248 Q N -0.585 119.349 119.800 0.224 0.000 2.061 248 Q HA -0.247 4.093 4.340 -0.000 0.000 0.204 248 Q C 2.043 178.150 176.000 0.180 0.000 0.984 248 Q CA 1.988 57.895 55.803 0.174 0.000 0.846 248 Q CB -0.300 28.530 28.738 0.154 0.000 0.902 248 Q HN 0.348 nan 8.270 nan 0.000 0.421 249 F N 0.733 120.720 119.950 0.061 0.000 2.126 249 F HA -0.187 4.340 4.527 -0.000 0.000 0.299 249 F C 1.762 177.587 175.800 0.042 0.000 1.096 249 F CA 1.637 59.636 58.000 -0.001 0.000 1.255 249 F CB -0.140 38.800 39.000 -0.100 0.000 0.997 249 F HN 0.249 nan 8.300 nan 0.000 0.479 250 I N -1.747 118.927 120.570 0.174 0.000 3.793 250 I HA 0.365 4.535 4.170 -0.000 0.000 0.315 250 I C 0.962 177.118 176.117 0.065 0.000 1.275 250 I CA -0.047 61.317 61.300 0.107 0.000 1.214 250 I CB -1.109 37.071 38.000 0.300 0.000 1.018 250 I HN 0.035 nan 8.210 nan 0.000 0.439 251 A N 2.468 125.332 122.820 0.072 0.000 2.462 251 A HA 0.174 4.494 4.320 -0.000 0.000 0.243 251 A C 0.602 178.198 177.584 0.020 0.000 1.076 251 A CA -0.311 51.773 52.037 0.078 0.000 0.773 251 A CB 0.126 19.183 19.000 0.094 0.000 1.010 251 A HN 0.559 nan 8.150 nan 0.000 0.493 252 R N 1.455 121.972 120.500 0.028 0.000 2.502 252 R HA 0.064 4.404 4.340 -0.000 0.000 0.292 252 R C -0.311 175.988 176.300 -0.002 0.000 0.998 252 R CA 0.218 56.313 56.100 -0.008 0.000 1.056 252 R CB 0.298 30.593 30.300 -0.009 0.000 0.939 252 R HN 0.640 nan 8.270 nan 0.000 0.411 253 K N 0.000 120.386 120.400 -0.023 0.000 2.780 253 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 253 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 253 K CB 0.000 32.481 32.500 -0.032 0.000 1.064 253 K HN 0.000 nan 8.250 nan 0.000 0.543