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 1rz9_1_B DATA FIRST_RESID 1 DATA SEQUENCE MATFYEVIVR VPFDVEEHLP GISDSFVDWV TGQIWELPPE SDLNLTLVEQ DATA SEQUENCE PQLTVADRIR RVFLYEWNKF SKQESKFFVQ FEKGSEYFHL HTLVETSGIS DATA SEQUENCE SMVLGRYVSQ IRAQLVKVVF QGIEPQINDW VAITKVKKGG ANKVVDSGYI DATA SEQUENCE PAYLLPKVQP ELQWAWTNLD EYKLAALNLE ERKRLVAQFL AES 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.271 176.300 -0.048 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 A N 1.964 124.760 122.820 -0.040 0.000 2.302 2 A HA 0.644 4.964 4.320 0.000 0.000 0.295 2 A C -0.358 177.034 177.584 -0.320 0.000 1.235 2 A CA -0.014 51.912 52.037 -0.186 0.000 0.876 2 A CB -0.305 18.687 19.000 -0.014 0.000 1.133 2 A HN 0.610 nan 8.150 nan 0.000 0.533 3 T N -0.124 114.094 114.554 -0.559 0.000 2.856 3 T HA 0.799 5.149 4.350 0.000 0.000 0.283 3 T C -0.623 173.564 174.700 -0.856 0.000 1.008 3 T CA -0.477 61.347 62.100 -0.460 0.000 0.997 3 T CB 0.937 69.645 68.868 -0.266 0.000 0.992 3 T HN 0.273 nan 8.240 nan 0.000 0.454 4 F N 0.183 120.056 119.950 -0.127 0.000 2.577 4 F HA 0.590 5.117 4.527 0.000 0.000 0.318 4 F C -0.286 175.440 175.800 -0.124 0.000 1.065 4 F CA -1.374 56.547 58.000 -0.132 0.000 0.929 4 F CB 1.546 40.531 39.000 -0.026 0.000 1.237 4 F HN 0.596 nan 8.300 nan 0.000 0.468 5 Y N 0.055 120.470 120.300 0.191 0.000 2.488 5 Y HA 0.445 4.995 4.550 0.000 0.000 0.325 5 Y C -0.167 175.759 175.900 0.044 0.000 1.204 5 Y CA -0.895 57.264 58.100 0.098 0.000 1.229 5 Y CB 1.703 40.249 38.460 0.143 0.000 1.274 5 Y HN 0.527 nan 8.280 nan 0.000 0.493 6 E N 1.321 121.615 120.200 0.157 0.000 2.185 6 E HA 0.490 4.840 4.350 0.000 0.000 0.261 6 E C -2.048 174.534 176.600 -0.030 0.000 0.879 6 E CA -0.577 55.837 56.400 0.022 0.000 0.756 6 E CB 1.408 31.065 29.700 -0.072 0.000 1.152 6 E HN 0.375 nan 8.360 nan 0.000 0.416 7 V N 6.690 126.551 119.914 -0.087 0.000 2.350 7 V HA 0.356 4.476 4.120 0.000 0.000 0.285 7 V C -0.006 175.951 176.094 -0.229 0.000 1.014 7 V CA -0.611 61.602 62.300 -0.146 0.000 0.831 7 V CB 1.111 32.845 31.823 -0.149 0.000 1.000 7 V HN 0.719 nan 8.190 nan 0.000 0.433 8 I N 5.242 125.692 120.570 -0.201 0.000 2.365 8 I HA 0.443 4.613 4.170 0.000 0.000 0.291 8 I C -0.431 175.617 176.117 -0.115 0.000 1.004 8 I CA -0.435 60.743 61.300 -0.202 0.000 1.311 8 I CB 1.629 39.472 38.000 -0.262 0.000 1.401 8 I HN 0.273 nan 8.210 nan 0.000 0.491 9 V N 6.671 126.565 119.914 -0.033 0.000 2.588 9 V HA 0.456 4.576 4.120 0.000 0.000 0.304 9 V C 0.276 176.519 176.094 0.249 0.000 1.042 9 V CA -0.996 61.340 62.300 0.060 0.000 0.877 9 V CB 1.690 33.508 31.823 -0.009 0.000 0.996 9 V HN 0.652 nan 8.190 nan 0.000 0.425 10 R N 2.562 123.245 120.500 0.305 0.000 2.783 10 R HA 0.588 4.928 4.340 0.000 0.000 0.276 10 R C -0.722 175.803 176.300 0.374 0.000 1.223 10 R CA -0.461 55.814 56.100 0.293 0.000 1.173 10 R CB 0.510 30.793 30.300 -0.029 0.000 1.157 10 R HN 0.442 nan 8.270 nan 0.000 0.600 11 V N 1.750 121.891 119.914 0.379 0.000 2.398 11 V HA 0.217 4.338 4.120 0.000 0.000 0.282 11 V C -2.284 174.059 176.094 0.415 0.000 1.014 11 V CA -1.607 60.932 62.300 0.398 0.000 0.838 11 V CB 1.712 33.787 31.823 0.420 0.000 1.018 11 V HN 0.528 nan 8.190 nan 0.000 0.432 12 P HA 0.094 nan 4.420 nan 0.000 0.244 12 P C 0.589 177.878 177.300 -0.018 0.000 1.723 12 P CA -0.012 63.091 63.100 0.005 0.000 1.110 12 P CB -0.578 30.858 31.700 -0.439 0.000 1.972 13 F N -1.095 118.737 119.950 -0.198 0.000 2.695 13 F HA 0.339 4.866 4.527 0.000 0.000 0.301 13 F C -0.145 175.526 175.800 -0.216 0.000 1.182 13 F CA -0.601 57.301 58.000 -0.164 0.000 1.412 13 F CB -0.107 38.810 39.000 -0.139 0.000 1.056 13 F HN -0.017 nan 8.300 nan 0.000 0.522 14 D N 0.583 120.627 120.400 -0.593 0.000 2.476 14 D HA 0.163 4.803 4.640 0.000 0.000 0.251 14 D C 1.003 177.218 176.300 -0.142 0.000 1.291 14 D CA -0.417 53.318 54.000 -0.441 0.000 0.939 14 D CB 1.961 42.355 40.800 -0.678 0.000 1.221 14 D HN 0.018 nan 8.370 nan 0.000 0.567 15 V N 2.071 121.973 119.914 -0.021 0.000 2.392 15 V HA -0.213 3.907 4.120 0.000 0.000 0.249 15 V C 1.378 177.473 176.094 0.002 0.000 1.059 15 V CA 1.997 64.326 62.300 0.048 0.000 1.051 15 V CB -0.524 31.365 31.823 0.110 0.000 0.658 15 V HN 0.696 nan 8.190 nan 0.000 0.455 16 E N -1.333 118.862 120.200 -0.009 0.000 2.476 16 E HA 0.072 4.422 4.350 0.000 0.000 0.199 16 E C 1.689 178.286 176.600 -0.005 0.000 1.021 16 E CA 0.359 56.754 56.400 -0.008 0.000 0.907 16 E CB 0.118 29.815 29.700 -0.004 0.000 0.974 16 E HN 0.581 nan 8.360 nan 0.000 0.489 17 E N 0.082 120.293 120.200 0.019 0.000 2.364 17 E HA 0.061 4.411 4.350 0.000 0.000 0.203 17 E C 0.976 177.636 176.600 0.100 0.000 0.888 17 E CA 0.584 57.031 56.400 0.078 0.000 0.989 17 E CB 0.409 30.190 29.700 0.135 0.000 0.985 17 E HN 0.364 nan 8.360 nan 0.000 0.499 18 H N -0.918 118.037 119.070 -0.192 0.000 2.545 18 H HA 0.264 4.820 4.556 0.000 0.000 0.283 18 H C 0.148 175.308 175.328 -0.279 0.000 0.997 18 H CA 0.328 56.236 56.048 -0.233 0.000 1.269 18 H CB 0.603 30.198 29.762 -0.280 0.000 1.451 18 H HN -0.128 nan 8.280 nan 0.000 0.508 19 L N 3.443 124.588 121.223 -0.130 0.000 2.581 19 L HA 0.312 4.652 4.340 0.000 0.000 0.241 19 L C -2.494 174.298 176.870 -0.131 0.000 1.265 19 L CA -1.573 53.135 54.840 -0.221 0.000 0.954 19 L CB 0.820 42.663 42.059 -0.360 0.000 1.269 19 L HN -0.029 nan 8.230 nan 0.000 0.475 20 P HA 0.245 nan 4.420 nan 0.000 0.276 20 P C 0.871 178.134 177.300 -0.061 0.000 1.243 20 P CA 0.561 63.624 63.100 -0.063 0.000 0.768 20 P CB 1.617 33.284 31.700 -0.055 0.000 0.856 21 G N 2.996 111.772 108.800 -0.040 0.000 2.253 21 G HA2 -0.229 3.731 3.960 0.000 0.000 0.209 21 G HA3 -0.229 3.731 3.960 0.000 0.000 0.209 21 G C 0.071 174.954 174.900 -0.029 0.000 0.997 21 G CA -0.136 44.945 45.100 -0.032 0.000 0.640 21 G HN 0.583 nan 8.290 nan 0.000 0.496 22 I N 3.062 123.605 120.570 -0.045 0.000 2.872 22 I HA 0.486 4.656 4.170 0.000 0.000 0.291 22 I C 1.314 177.455 176.117 0.041 0.000 1.216 22 I CA 0.553 61.830 61.300 -0.038 0.000 1.424 22 I CB 0.957 38.900 38.000 -0.094 0.000 1.351 22 I HN 0.664 nan 8.210 nan 0.000 0.592 23 S N 4.201 119.942 115.700 0.069 0.000 2.632 23 S HA 0.272 4.742 4.470 0.000 0.000 0.267 23 S C 0.673 175.365 174.600 0.153 0.000 1.193 23 S CA -0.142 58.113 58.200 0.091 0.000 1.003 23 S CB 0.631 63.875 63.200 0.074 0.000 1.073 23 S HN 0.689 nan 8.310 nan 0.000 0.553 24 D N 0.661 121.134 120.400 0.121 0.000 2.201 24 D HA 0.010 4.650 4.640 0.000 0.000 0.209 24 D C 2.380 178.768 176.300 0.146 0.000 0.961 24 D CA 1.581 55.653 54.000 0.120 0.000 0.861 24 D CB -0.746 40.098 40.800 0.073 0.000 0.997 24 D HN 0.667 nan 8.370 nan 0.000 0.486 25 S N 0.434 116.215 115.700 0.136 0.000 2.413 25 S HA -0.265 4.205 4.470 0.000 0.000 0.237 25 S C 1.963 176.705 174.600 0.237 0.000 1.044 25 S CA 0.895 59.180 58.200 0.142 0.000 1.024 25 S CB -0.838 62.422 63.200 0.100 0.000 0.829 25 S HN 0.317 nan 8.310 nan 0.000 0.475 26 F N 3.056 123.091 119.950 0.142 0.000 2.098 26 F HA 0.038 4.565 4.527 0.000 0.000 0.294 26 F C 2.222 178.199 175.800 0.294 0.000 1.107 26 F CA 1.193 59.347 58.000 0.257 0.000 1.234 26 F CB -0.697 38.426 39.000 0.205 0.000 1.002 26 F HN 0.069 nan 8.300 nan 0.000 0.472 27 V N 0.803 120.742 119.914 0.042 0.000 2.469 27 V HA -0.286 3.834 4.120 0.000 0.000 0.251 27 V C 1.961 177.995 176.094 -0.100 0.000 1.064 27 V CA 2.106 64.332 62.300 -0.123 0.000 1.066 27 V CB -0.875 30.966 31.823 0.031 0.000 0.667 27 V HN 0.346 nan 8.190 nan 0.000 0.461 28 D N -1.245 119.160 120.400 0.009 0.000 2.162 28 D HA -0.147 4.493 4.640 0.000 0.000 0.203 28 D C 1.716 178.035 176.300 0.031 0.000 0.967 28 D CA 1.071 55.082 54.000 0.019 0.000 0.840 28 D CB -0.183 40.651 40.800 0.057 0.000 0.972 28 D HN 0.662 nan 8.370 nan 0.000 0.482 29 W N 2.773 124.005 121.300 -0.114 0.000 2.353 29 W HA -0.248 4.412 4.660 0.000 0.000 0.319 29 W C 2.169 178.604 176.519 -0.141 0.000 1.207 29 W CA 2.470 59.752 57.345 -0.105 0.000 1.291 29 W CB -0.747 28.673 29.460 -0.067 0.000 1.159 29 W HN -0.100 nan 8.180 nan 0.000 0.478 30 V N -0.838 118.693 119.914 -0.637 0.000 2.568 30 V HA -0.268 3.852 4.120 0.000 0.000 0.253 30 V C 1.722 177.548 176.094 -0.446 0.000 1.072 30 V CA 2.649 64.459 62.300 -0.816 0.000 1.084 30 V CB -1.694 29.711 31.823 -0.695 0.000 0.676 30 V HN 0.287 nan 8.190 nan 0.000 0.469 31 T N 1.221 115.603 114.554 -0.286 0.000 2.814 31 T HA 0.144 4.494 4.350 0.000 0.000 0.254 31 T C 1.585 176.201 174.700 -0.139 0.000 1.037 31 T CA 1.158 63.158 62.100 -0.168 0.000 1.143 31 T CB -0.661 68.142 68.868 -0.108 0.000 0.866 31 T HN 0.680 nan 8.240 nan 0.000 0.431 32 G N 1.537 110.263 108.800 -0.123 0.000 3.337 32 G HA2 0.189 4.149 3.960 0.000 0.000 0.226 32 G HA3 0.189 4.149 3.960 0.000 0.000 0.226 32 G C -0.003 174.822 174.900 -0.126 0.000 1.295 32 G CA 0.008 45.057 45.100 -0.086 0.000 1.427 32 G HN 0.275 nan 8.290 nan 0.000 0.535 33 Q N 0.499 120.195 119.800 -0.174 0.000 2.350 33 Q HA 0.364 4.704 4.340 0.000 0.000 0.255 33 Q C -0.891 175.012 176.000 -0.163 0.000 0.951 33 Q CA -0.607 55.063 55.803 -0.222 0.000 0.751 33 Q CB 0.997 29.532 28.738 -0.337 0.000 1.296 33 Q HN 0.055 nan 8.270 nan 0.000 0.453 34 I N 3.284 123.758 120.570 -0.160 0.000 2.312 34 I HA 0.322 4.492 4.170 0.000 0.000 0.290 34 I C -0.273 175.778 176.117 -0.109 0.000 1.008 34 I CA -0.613 60.645 61.300 -0.070 0.000 1.226 34 I CB 0.226 38.202 38.000 -0.041 0.000 1.371 34 I HN 0.588 nan 8.210 nan 0.000 0.468 35 W N 5.331 126.576 121.300 -0.092 0.000 2.316 35 W HA 0.411 5.071 4.660 0.000 0.000 0.321 35 W C 0.282 176.814 176.519 0.022 0.000 1.203 35 W CA -0.186 57.106 57.345 -0.089 0.000 1.214 35 W CB 0.826 30.151 29.460 -0.224 0.000 1.169 35 W HN 0.403 nan 8.180 nan 0.000 0.561 36 E N 2.453 122.839 120.200 0.311 0.000 2.272 36 E HA 0.343 4.693 4.350 0.000 0.000 0.269 36 E C -1.172 175.651 176.600 0.371 0.000 0.877 36 E CA -1.063 55.493 56.400 0.261 0.000 0.755 36 E CB 1.977 31.755 29.700 0.129 0.000 1.192 36 E HN 0.203 nan 8.360 nan 0.000 0.422 37 L N 4.224 125.614 121.223 0.277 0.000 2.360 37 L HA 0.259 4.599 4.340 0.000 0.000 0.276 37 L C -2.042 174.888 176.870 0.101 0.000 1.121 37 L CA -1.592 53.354 54.840 0.176 0.000 0.845 37 L CB 0.141 42.231 42.059 0.052 0.000 1.143 37 L HN 0.253 nan 8.230 nan 0.000 0.452 38 P HA 0.094 nan 4.420 nan 0.000 0.270 38 P C -2.021 175.285 177.300 0.011 0.000 1.223 38 P CA -0.969 62.162 63.100 0.051 0.000 0.785 38 P CB 0.185 31.912 31.700 0.045 0.000 0.923 39 P HA -0.243 nan 4.420 nan 0.000 0.214 39 P C 1.288 178.579 177.300 -0.016 0.000 1.169 39 P CA 1.580 64.681 63.100 0.002 0.000 0.908 39 P CB -0.261 31.444 31.700 0.007 0.000 0.791 40 E N 0.047 120.236 120.200 -0.020 0.000 2.463 40 E HA -0.059 4.291 4.350 0.000 0.000 0.201 40 E C 0.517 177.083 176.600 -0.057 0.000 1.045 40 E CA 0.712 57.093 56.400 -0.032 0.000 0.872 40 E CB -0.928 28.756 29.700 -0.026 0.000 0.797 40 E HN 0.175 nan 8.360 nan 0.000 0.538 41 S N 1.784 117.439 115.700 -0.075 0.000 2.633 41 S HA 0.137 4.607 4.470 0.000 0.000 0.257 41 S C 0.647 175.191 174.600 -0.093 0.000 1.265 41 S CA 0.320 58.449 58.200 -0.119 0.000 0.980 41 S CB 0.429 63.528 63.200 -0.169 0.000 1.017 41 S HN 0.537 nan 8.310 nan 0.000 0.577 42 D N -1.381 118.952 120.400 -0.111 0.000 2.817 42 D HA 0.060 4.701 4.640 0.000 0.000 0.316 42 D C -0.450 175.796 176.300 -0.090 0.000 1.565 42 D CA -0.186 53.765 54.000 -0.081 0.000 0.901 42 D CB -1.034 39.725 40.800 -0.068 0.000 1.520 42 D HN 0.290 nan 8.370 nan 0.000 0.404 43 L N 0.780 121.929 121.223 -0.123 0.000 2.439 43 L HA 0.307 4.647 4.340 0.000 0.000 0.261 43 L C 0.818 177.643 176.870 -0.074 0.000 1.153 43 L CA -0.642 54.126 54.840 -0.121 0.000 0.808 43 L CB 0.803 42.746 42.059 -0.194 0.000 1.126 43 L HN -0.048 nan 8.230 nan 0.000 0.460 44 N N 2.218 120.885 118.700 -0.056 0.000 2.482 44 N HA 0.050 4.790 4.740 0.000 0.000 0.242 44 N C 0.735 176.240 175.510 -0.009 0.000 1.100 44 N CA 0.156 53.189 53.050 -0.028 0.000 0.946 44 N CB 0.782 39.252 38.487 -0.028 0.000 1.227 44 N HN 0.618 nan 8.380 nan 0.000 0.508 45 L N 2.778 124.010 121.223 0.015 0.000 2.349 45 L HA -0.161 4.179 4.340 0.000 0.000 0.220 45 L C 1.474 178.371 176.870 0.045 0.000 1.130 45 L CA 1.093 55.969 54.840 0.060 0.000 0.791 45 L CB -0.034 42.080 42.059 0.091 0.000 0.918 45 L HN 0.475 nan 8.230 nan 0.000 0.444 46 T N -0.176 114.391 114.554 0.022 0.000 2.915 46 T HA -0.115 4.235 4.350 0.000 0.000 0.269 46 T C 1.478 176.182 174.700 0.006 0.000 1.071 46 T CA 0.866 62.974 62.100 0.014 0.000 1.132 46 T CB -0.108 68.763 68.868 0.006 0.000 0.878 46 T HN 0.299 nan 8.240 nan 0.000 0.479 47 L N 1.322 122.545 121.223 -0.001 0.000 2.653 47 L HA 0.250 4.590 4.340 0.000 0.000 0.232 47 L C -0.296 176.567 176.870 -0.012 0.000 1.169 47 L CA -0.119 54.712 54.840 -0.014 0.000 0.951 47 L CB 0.235 42.276 42.059 -0.029 0.000 1.181 47 L HN 0.018 nan 8.230 nan 0.000 0.460 48 V N 0.758 120.676 119.914 0.007 0.000 2.266 48 V HA 0.139 4.260 4.120 0.000 0.000 0.271 48 V C 0.236 176.308 176.094 -0.038 0.000 1.032 48 V CA -0.751 61.553 62.300 0.006 0.000 0.806 48 V CB 1.016 32.895 31.823 0.094 0.000 1.052 48 V HN 0.198 nan 8.190 nan 0.000 0.449 49 E N 4.671 124.838 120.200 -0.055 0.000 2.351 49 E HA -0.066 4.284 4.350 0.000 0.000 0.241 49 E C 1.003 177.503 176.600 -0.167 0.000 1.243 49 E CA 0.163 56.507 56.400 -0.094 0.000 0.963 49 E CB 0.340 29.971 29.700 -0.115 0.000 1.042 49 E HN 0.660 nan 8.360 nan 0.000 0.468 50 Q N 1.832 121.558 119.800 -0.124 0.000 2.061 50 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 50 Q C -0.655 175.270 176.000 -0.125 0.000 0.984 50 Q CA 1.447 57.171 55.803 -0.132 0.000 0.846 50 Q CB -0.839 27.908 28.738 0.016 0.000 0.902 50 Q HN 0.364 nan 8.270 nan 0.000 0.421 51 P HA -0.179 nan 4.420 nan 0.000 0.215 51 P C 1.007 178.197 177.300 -0.185 0.000 1.153 51 P CA 1.367 64.377 63.100 -0.151 0.000 0.853 51 P CB 0.056 31.688 31.700 -0.114 0.000 0.788 52 Q N -1.070 118.586 119.800 -0.241 0.000 2.046 52 Q HA -0.097 4.243 4.340 0.000 0.000 0.200 52 Q C 2.061 177.991 176.000 -0.116 0.000 0.975 52 Q CA 0.983 56.623 55.803 -0.270 0.000 0.836 52 Q CB -1.453 26.760 28.738 -0.875 0.000 0.896 52 Q HN 0.125 nan 8.270 nan 0.000 0.428 53 L N 0.229 121.414 121.223 -0.064 0.000 2.127 53 L HA -0.188 4.152 4.340 0.000 0.000 0.211 53 L C 1.754 178.474 176.870 -0.250 0.000 1.089 53 L CA 1.966 56.661 54.840 -0.242 0.000 0.757 53 L CB -0.866 40.751 42.059 -0.735 0.000 0.899 53 L HN 0.221 nan 8.230 nan 0.000 0.434 54 T N -1.403 113.110 114.554 -0.068 0.000 2.788 54 T HA -0.130 4.220 4.350 0.000 0.000 0.268 54 T C 1.908 176.522 174.700 -0.144 0.000 1.044 54 T CA 1.548 63.669 62.100 0.035 0.000 1.139 54 T CB -0.261 68.455 68.868 -0.253 0.000 0.867 54 T HN 0.227 nan 8.240 nan 0.000 0.454 55 V N 1.658 121.483 119.914 -0.147 0.000 2.302 55 V HA -0.056 4.064 4.120 0.000 0.000 0.243 55 V C 2.939 179.027 176.094 -0.010 0.000 1.036 55 V CA 1.449 63.781 62.300 0.052 0.000 1.020 55 V CB -1.328 30.620 31.823 0.208 0.000 0.657 55 V HN 0.485 nan 8.190 nan 0.000 0.453 56 A N 0.223 122.887 122.820 -0.259 0.000 1.958 56 A HA -0.393 3.927 4.320 0.000 0.000 0.221 56 A C 1.981 179.330 177.584 -0.392 0.000 1.178 56 A CA 2.698 54.414 52.037 -0.534 0.000 0.642 56 A CB -0.863 17.169 19.000 -1.613 0.000 0.816 56 A HN 0.673 nan 8.150 nan 0.000 0.453 57 D N -1.482 118.798 120.400 -0.199 0.000 2.084 57 D HA -0.175 4.465 4.640 0.000 0.000 0.194 57 D C 2.173 178.399 176.300 -0.122 0.000 0.990 57 D CA 1.484 55.411 54.000 -0.122 0.000 0.826 57 D CB -0.045 40.970 40.800 0.358 0.000 0.971 57 D HN 0.283 nan 8.370 nan 0.000 0.453 58 R N 0.335 120.869 120.500 0.057 0.000 2.096 58 R HA -0.107 4.233 4.340 0.000 0.000 0.240 58 R C 2.271 178.566 176.300 -0.009 0.000 1.139 58 R CA 1.316 57.486 56.100 0.117 0.000 0.952 58 R CB -0.772 29.765 30.300 0.395 0.000 0.854 58 R HN 0.347 nan 8.270 nan 0.000 0.436 59 I N -0.024 120.526 120.570 -0.033 0.000 2.069 59 I HA -0.378 3.792 4.170 0.000 0.000 0.237 59 I C 2.681 178.735 176.117 -0.104 0.000 1.053 59 I CA 1.917 63.187 61.300 -0.051 0.000 1.311 59 I CB -0.444 37.542 38.000 -0.025 0.000 1.030 59 I HN 0.281 nan 8.210 nan 0.000 0.398 60 R N 1.026 121.362 120.500 -0.274 0.000 2.113 60 R HA -0.240 4.100 4.340 0.000 0.000 0.244 60 R C 2.487 178.630 176.300 -0.262 0.000 1.142 60 R CA 1.882 57.747 56.100 -0.390 0.000 0.953 60 R CB -0.190 29.614 30.300 -0.826 0.000 0.860 60 R HN 0.302 nan 8.270 nan 0.000 0.438 61 R N -0.279 120.080 120.500 -0.236 0.000 2.096 61 R HA -0.135 4.205 4.340 0.000 0.000 0.229 61 R C 2.390 178.667 176.300 -0.038 0.000 1.134 61 R CA 1.955 57.969 56.100 -0.142 0.000 0.917 61 R CB -0.787 29.454 30.300 -0.098 0.000 0.832 61 R HN 0.095 nan 8.270 nan 0.000 0.430 62 V N 1.115 121.025 119.914 -0.007 0.000 2.317 62 V HA -0.304 3.816 4.120 0.000 0.000 0.251 62 V C 2.003 178.141 176.094 0.073 0.000 1.065 62 V CA 2.035 64.369 62.300 0.057 0.000 1.049 62 V CB -0.629 31.210 31.823 0.026 0.000 0.651 62 V HN 0.241 nan 8.190 nan 0.000 0.450 63 F N 0.327 120.226 119.950 -0.085 0.000 2.010 63 F HA -0.214 4.313 4.527 0.000 0.000 0.296 63 F C 2.157 177.915 175.800 -0.070 0.000 1.146 63 F CA 2.002 59.951 58.000 -0.085 0.000 1.181 63 F CB -0.487 38.423 39.000 -0.149 0.000 0.965 63 F HN 0.004 nan 8.300 nan 0.000 0.480 64 L N -0.854 120.373 121.223 0.007 0.000 1.997 64 L HA -0.318 4.022 4.340 0.000 0.000 0.216 64 L C 2.440 179.290 176.870 -0.033 0.000 1.074 64 L CA 2.049 56.821 54.840 -0.112 0.000 0.763 64 L CB -1.340 40.545 42.059 -0.290 0.000 0.890 64 L HN 0.336 nan 8.230 nan 0.000 0.434 65 Y N 1.258 121.477 120.300 -0.135 0.000 2.030 65 Y HA -0.360 4.190 4.550 0.000 0.000 0.274 65 Y C 2.613 178.389 175.900 -0.206 0.000 1.153 65 Y CA 2.203 60.226 58.100 -0.128 0.000 1.115 65 Y CB -0.500 37.889 38.460 -0.117 0.000 0.969 65 Y HN 0.131 nan 8.280 nan 0.000 0.488 66 E N 0.315 120.260 120.200 -0.425 0.000 2.097 66 E HA -0.255 4.095 4.350 0.000 0.000 0.196 66 E C 2.169 178.248 176.600 -0.867 0.000 1.000 66 E CA 1.783 57.751 56.400 -0.720 0.000 0.804 66 E CB -0.926 28.499 29.700 -0.458 0.000 0.740 66 E HN 0.728 nan 8.360 nan 0.000 0.454 67 W N 1.282 122.118 121.300 -0.772 0.000 2.355 67 W HA -0.176 4.484 4.660 0.000 0.000 0.309 67 W C 1.411 177.639 176.519 -0.484 0.000 1.206 67 W CA 1.856 58.816 57.345 -0.642 0.000 1.284 67 W CB -0.744 28.416 29.460 -0.500 0.000 1.145 67 W HN 0.143 nan 8.180 nan 0.000 0.502 68 N N 0.248 118.899 118.700 -0.083 0.000 2.348 68 N HA -0.202 4.538 4.740 0.000 0.000 0.185 68 N C 1.655 176.985 175.510 -0.300 0.000 1.019 68 N CA 1.075 54.074 53.050 -0.085 0.000 0.880 68 N CB -0.143 38.357 38.487 0.021 0.000 0.965 68 N HN -0.003 nan 8.380 nan 0.000 0.437 69 K N 0.555 120.621 120.400 -0.558 0.000 2.147 69 K HA -0.104 4.216 4.320 0.000 0.000 0.205 69 K C 1.490 177.819 176.600 -0.452 0.000 1.049 69 K CA 1.123 57.063 56.287 -0.577 0.000 0.936 69 K CB -0.281 31.715 32.500 -0.840 0.000 0.722 69 K HN 0.368 nan 8.250 nan 0.000 0.446 70 F N 1.122 120.749 119.950 -0.538 0.000 2.188 70 F HA -0.121 4.406 4.527 0.000 0.000 0.289 70 F C 2.679 178.179 175.800 -0.501 0.000 1.082 70 F CA 0.515 58.115 58.000 -0.668 0.000 1.282 70 F CB -0.446 37.893 39.000 -1.103 0.000 1.060 70 F HN -0.008 nan 8.300 nan 0.000 0.493 71 S N -0.143 115.350 115.700 -0.346 0.000 2.465 71 S HA -0.188 4.282 4.470 0.000 0.000 0.241 71 S C 0.936 175.484 174.600 -0.086 0.000 1.000 71 S CA 0.678 58.759 58.200 -0.198 0.000 0.964 71 S CB -0.465 62.678 63.200 -0.093 0.000 0.763 71 S HN 0.279 nan 8.310 nan 0.000 0.512 72 K N 0.763 121.102 120.400 -0.102 0.000 3.088 72 K HA -0.209 4.111 4.320 0.000 0.000 0.273 72 K C 0.119 176.709 176.600 -0.017 0.000 1.111 72 K CA 1.634 57.885 56.287 -0.059 0.000 0.803 72 K CB -2.365 30.108 32.500 -0.045 0.000 1.226 72 K HN 1.022 nan 8.250 nan 0.000 0.485 73 Q N -2.229 117.575 119.800 0.008 0.000 2.832 73 Q HA 0.421 4.761 4.340 0.000 0.000 0.322 73 Q C -1.228 174.832 176.000 0.100 0.000 0.842 73 Q CA -1.145 54.688 55.803 0.051 0.000 0.780 73 Q CB 0.880 29.653 28.738 0.058 0.000 1.411 73 Q HN -0.107 nan 8.270 nan 0.000 0.490 74 E N 1.403 121.675 120.200 0.120 0.000 1.941 74 E HA 0.244 4.594 4.350 0.000 0.000 0.275 74 E C -0.868 175.861 176.600 0.216 0.000 1.113 74 E CA -0.066 56.435 56.400 0.168 0.000 0.878 74 E CB 1.098 30.883 29.700 0.142 0.000 1.070 74 E HN 0.426 nan 8.360 nan 0.000 0.399 75 S N 3.763 119.642 115.700 0.298 0.000 2.465 75 S HA 0.076 4.546 4.470 0.000 0.000 0.280 75 S C 0.397 175.239 174.600 0.403 0.000 1.232 75 S CA -0.435 57.980 58.200 0.358 0.000 1.066 75 S CB 0.529 64.034 63.200 0.508 0.000 0.929 75 S HN 0.144 nan 8.310 nan 0.000 0.494 76 K N 3.440 124.032 120.400 0.319 0.000 2.448 76 K HA 0.243 4.563 4.320 0.000 0.000 0.278 76 K C -0.082 176.813 176.600 0.491 0.000 1.009 76 K CA 0.284 56.754 56.287 0.305 0.000 0.995 76 K CB -0.083 32.601 32.500 0.307 0.000 0.917 76 K HN 0.599 nan 8.250 nan 0.000 0.481 77 F N -0.105 120.011 119.950 0.277 0.000 2.894 77 F HA 0.745 5.272 4.527 0.000 0.000 0.332 77 F C -1.285 174.630 175.800 0.191 0.000 1.192 77 F CA -1.776 56.348 58.000 0.205 0.000 0.980 77 F CB 1.208 40.287 39.000 0.132 0.000 1.448 77 F HN 0.253 nan 8.300 nan 0.000 0.514 78 F N 1.645 121.822 119.950 0.378 0.000 3.543 78 F HA 0.544 5.071 4.527 0.000 0.000 0.381 78 F C -2.097 173.868 175.800 0.275 0.000 1.203 78 F CA -0.666 57.466 58.000 0.219 0.000 1.397 78 F CB 0.797 39.724 39.000 -0.122 0.000 1.902 78 F HN 0.491 nan 8.300 nan 0.000 0.767 79 V N 5.205 125.149 119.914 0.050 0.000 2.439 79 V HA 0.474 4.594 4.120 0.000 0.000 0.282 79 V C -0.420 175.748 176.094 0.123 0.000 1.039 79 V CA -0.437 61.930 62.300 0.112 0.000 0.913 79 V CB 1.658 33.531 31.823 0.082 0.000 0.983 79 V HN 0.695 nan 8.190 nan 0.000 0.460 80 Q N 4.375 124.315 119.800 0.233 0.000 2.320 80 Q HA 0.413 4.753 4.340 0.000 0.000 0.268 80 Q C -1.301 174.973 176.000 0.457 0.000 1.023 80 Q CA -0.520 55.438 55.803 0.258 0.000 0.744 80 Q CB 1.506 30.357 28.738 0.189 0.000 1.246 80 Q HN 0.794 nan 8.270 nan 0.000 0.462 81 F N 3.975 124.126 119.950 0.335 0.000 2.471 81 F HA 0.270 4.797 4.527 0.000 0.000 0.365 81 F C -0.229 175.677 175.800 0.176 0.000 1.095 81 F CA -0.147 58.037 58.000 0.308 0.000 1.174 81 F CB 0.595 39.783 39.000 0.312 0.000 1.105 81 F HN 0.578 nan 8.300 nan 0.000 0.535 82 E N 5.319 125.669 120.200 0.251 0.000 2.263 82 E HA 0.272 4.622 4.350 0.000 0.000 0.264 82 E C -1.236 175.077 176.600 -0.478 0.000 0.923 82 E CA -1.267 55.056 56.400 -0.128 0.000 0.802 82 E CB 2.516 32.232 29.700 0.028 0.000 1.228 82 E HN 0.445 nan 8.360 nan 0.000 0.417 83 K N 1.262 121.341 120.400 -0.534 0.000 2.483 83 K HA 0.461 4.782 4.320 0.000 0.000 0.256 83 K C -0.680 175.570 176.600 -0.584 0.000 0.961 83 K CA -0.374 55.417 56.287 -0.826 0.000 0.873 83 K CB 1.163 33.146 32.500 -0.861 0.000 1.107 83 K HN 0.649 nan 8.250 nan 0.000 0.432 84 G N 0.592 109.059 108.800 -0.554 0.000 2.753 84 G HA2 0.141 4.101 3.960 0.000 0.000 0.285 84 G HA3 0.141 4.101 3.960 0.000 0.000 0.285 84 G C 0.741 175.506 174.900 -0.225 0.000 1.344 84 G CA -0.429 44.523 45.100 -0.246 0.000 1.050 84 G HN 0.607 nan 8.290 nan 0.000 0.532 85 S N -1.193 114.436 115.700 -0.120 0.000 2.419 85 S HA -0.105 4.365 4.470 0.000 0.000 0.233 85 S C 1.724 176.237 174.600 -0.145 0.000 1.016 85 S CA 1.832 59.963 58.200 -0.115 0.000 0.974 85 S CB -0.041 63.118 63.200 -0.069 0.000 0.786 85 S HN 0.537 nan 8.310 nan 0.000 0.492 86 E N 0.712 120.793 120.200 -0.198 0.000 2.057 86 E HA 0.255 4.605 4.350 0.000 0.000 0.191 86 E C -0.117 176.268 176.600 -0.359 0.000 0.959 86 E CA 0.640 56.791 56.400 -0.415 0.000 0.828 86 E CB 0.287 29.545 29.700 -0.737 0.000 0.800 86 E HN 0.749 nan 8.360 nan 0.000 0.460 87 Y N -3.450 116.885 120.300 0.058 0.000 2.779 87 Y HA 0.430 4.980 4.550 0.000 0.000 0.340 87 Y C -1.088 174.700 175.900 -0.188 0.000 1.252 87 Y CA -2.369 55.744 58.100 0.022 0.000 1.072 87 Y CB -0.188 38.524 38.460 0.421 0.000 1.343 87 Y HN -0.234 nan 8.280 nan 0.000 0.450 88 F N 1.915 121.883 119.950 0.030 0.000 2.471 88 F HA 0.473 5.000 4.527 0.000 0.000 0.353 88 F C 0.226 176.154 175.800 0.213 0.000 1.113 88 F CA 0.534 58.478 58.000 -0.094 0.000 1.262 88 F CB 0.317 39.293 39.000 -0.040 0.000 1.146 88 F HN 0.637 nan 8.300 nan 0.000 0.578 89 H N 0.672 120.077 119.070 0.559 0.000 3.083 89 H HA 0.395 4.951 4.556 0.000 0.000 0.339 89 H C -1.316 174.321 175.328 0.515 0.000 1.020 89 H CA -1.144 55.188 56.048 0.474 0.000 1.360 89 H CB -0.161 29.816 29.762 0.357 0.000 1.811 89 H HN 0.552 nan 8.280 nan 0.000 0.493 90 L N 3.691 125.223 121.223 0.516 0.000 2.530 90 L HA 0.112 4.452 4.340 0.000 0.000 0.273 90 L C -0.122 176.923 176.870 0.292 0.000 1.141 90 L CA 0.013 55.070 54.840 0.363 0.000 0.905 90 L CB -0.189 41.897 42.059 0.044 0.000 1.202 90 L HN 0.683 nan 8.230 nan 0.000 0.473 91 H N 1.930 121.142 119.070 0.236 0.000 2.864 91 H HA 0.226 4.782 4.556 0.000 0.000 0.281 91 H C -0.184 175.200 175.328 0.094 0.000 1.093 91 H CA 0.074 56.220 56.048 0.164 0.000 1.453 91 H CB 0.594 30.494 29.762 0.230 0.000 1.462 91 H HN 0.442 nan 8.280 nan 0.000 0.480 92 T N 5.134 119.705 114.554 0.029 0.000 2.829 92 T HA 0.485 4.835 4.350 0.000 0.000 0.280 92 T C -0.163 174.551 174.700 0.024 0.000 0.999 92 T CA -0.803 61.267 62.100 -0.049 0.000 0.983 92 T CB 1.004 69.652 68.868 -0.365 0.000 0.968 92 T HN 0.338 nan 8.240 nan 0.000 0.446 93 L N 3.599 124.885 121.223 0.106 0.000 2.406 93 L HA 0.593 4.933 4.340 0.000 0.000 0.270 93 L C -0.436 176.568 176.870 0.224 0.000 0.982 93 L CA -1.060 53.864 54.840 0.140 0.000 0.843 93 L CB 1.561 43.654 42.059 0.057 0.000 1.225 93 L HN 0.477 nan 8.230 nan 0.000 0.412 94 V N 0.107 120.135 119.914 0.190 0.000 2.667 94 V HA 0.531 4.651 4.120 0.000 0.000 0.308 94 V C -0.085 176.182 176.094 0.288 0.000 1.048 94 V CA -0.926 61.454 62.300 0.133 0.000 0.928 94 V CB 1.746 33.164 31.823 -0.675 0.000 1.004 94 V HN 0.815 nan 8.190 nan 0.000 0.444 95 E N 1.276 121.621 120.200 0.242 0.000 2.344 95 E HA 0.161 4.511 4.350 0.000 0.000 0.270 95 E C 1.112 177.698 176.600 -0.022 0.000 1.021 95 E CA 0.212 56.483 56.400 -0.214 0.000 0.887 95 E CB 1.342 30.869 29.700 -0.288 0.000 0.997 95 E HN 0.924 nan 8.360 nan 0.000 0.429 96 T N 0.985 115.340 114.554 -0.331 0.000 2.737 96 T HA -0.194 4.156 4.350 0.000 0.000 0.269 96 T C 0.914 175.616 174.700 0.005 0.000 1.040 96 T CA 0.971 62.868 62.100 -0.338 0.000 1.142 96 T CB -0.708 67.784 68.868 -0.628 0.000 0.861 96 T HN 0.430 nan 8.240 nan 0.000 0.456 97 S N 1.962 117.638 115.700 -0.040 0.000 3.723 97 S HA 0.285 4.755 4.470 0.000 0.000 0.440 97 S C 1.517 176.149 174.600 0.053 0.000 0.901 97 S CA 0.505 58.710 58.200 0.008 0.000 1.831 97 S CB -1.277 61.927 63.200 0.007 0.000 1.036 97 S HN 1.263 nan 8.310 nan 0.000 0.614 98 G N 2.036 110.858 108.800 0.036 0.000 2.231 98 G HA2 -0.172 3.788 3.960 0.000 0.000 0.206 98 G HA3 -0.172 3.788 3.960 0.000 0.000 0.206 98 G C -0.088 174.812 174.900 0.000 0.000 0.996 98 G CA -0.417 44.688 45.100 0.008 0.000 0.645 98 G HN 0.594 nan 8.290 nan 0.000 0.498 99 I N 3.135 123.754 120.570 0.082 0.000 2.464 99 I HA 0.361 4.531 4.170 0.000 0.000 0.277 99 I C 0.843 177.108 176.117 0.247 0.000 1.040 99 I CA -0.884 60.493 61.300 0.128 0.000 1.153 99 I CB 0.651 38.720 38.000 0.115 0.000 1.274 99 I HN 0.371 nan 8.210 nan 0.000 0.469 100 S N 2.815 118.589 115.700 0.124 0.000 2.525 100 S HA -0.001 4.470 4.470 0.000 0.000 0.285 100 S C 1.455 176.106 174.600 0.084 0.000 1.283 100 S CA 0.009 58.273 58.200 0.108 0.000 1.072 100 S CB 1.157 64.375 63.200 0.031 0.000 0.867 100 S HN 0.650 nan 8.310 nan 0.000 0.492 101 S N 2.930 118.713 115.700 0.139 0.000 2.448 101 S HA -0.234 4.236 4.470 0.000 0.000 0.247 101 S C 1.586 176.145 174.600 -0.067 0.000 1.033 101 S CA 1.709 59.916 58.200 0.012 0.000 1.003 101 S CB -0.625 62.616 63.200 0.068 0.000 0.786 101 S HN 0.791 nan 8.310 nan 0.000 0.495 102 M N 1.356 120.924 119.600 -0.053 0.000 2.254 102 M HA 0.068 4.548 4.480 0.000 0.000 0.265 102 M C 1.606 177.813 176.300 -0.155 0.000 1.066 102 M CA 1.508 56.753 55.300 -0.092 0.000 1.123 102 M CB -0.246 32.306 32.600 -0.080 0.000 1.388 102 M HN 0.298 nan 8.290 nan 0.000 0.425 103 V N -2.827 116.969 119.914 -0.196 0.000 3.578 103 V HA 0.165 4.285 4.120 0.000 0.000 0.290 103 V C 1.758 177.659 176.094 -0.321 0.000 1.376 103 V CA -0.006 62.078 62.300 -0.360 0.000 1.083 103 V CB -0.976 30.500 31.823 -0.578 0.000 0.911 103 V HN 0.369 nan 8.190 nan 0.000 0.433 104 L N 3.366 124.482 121.223 -0.177 0.000 1.957 104 L HA -0.017 4.323 4.340 0.000 0.000 0.228 104 L C 2.519 179.351 176.870 -0.064 0.000 1.086 104 L CA 2.949 57.726 54.840 -0.104 0.000 0.796 104 L CB -1.460 40.440 42.059 -0.265 0.000 0.900 104 L HN 0.333 nan 8.230 nan 0.000 0.439 105 G N -0.471 108.268 108.800 -0.102 0.000 2.513 105 G HA2 -0.343 3.617 3.960 0.000 0.000 0.219 105 G HA3 -0.343 3.617 3.960 0.000 0.000 0.219 105 G C 1.535 176.383 174.900 -0.087 0.000 1.160 105 G CA 1.194 46.251 45.100 -0.071 0.000 0.767 105 G HN 0.605 nan 8.290 nan 0.000 0.571 106 R N -0.805 119.582 120.500 -0.189 0.000 2.127 106 R HA -0.083 4.257 4.340 0.000 0.000 0.238 106 R C 2.221 178.399 176.300 -0.203 0.000 1.134 106 R CA 1.347 57.301 56.100 -0.243 0.000 0.975 106 R CB -0.628 29.439 30.300 -0.390 0.000 0.865 106 R HN 0.563 nan 8.270 nan 0.000 0.447 107 Y N 0.698 120.866 120.300 -0.219 0.000 2.177 107 Y HA -0.118 4.432 4.550 0.000 0.000 0.291 107 Y C 2.725 178.628 175.900 0.005 0.000 1.117 107 Y CA 0.255 58.178 58.100 -0.294 0.000 1.114 107 Y CB -0.149 37.961 38.460 -0.584 0.000 1.017 107 Y HN -0.243 nan 8.280 nan 0.000 0.505 108 V N -0.151 119.916 119.914 0.256 0.000 2.250 108 V HA -0.435 3.685 4.120 0.000 0.000 0.253 108 V C 2.523 178.709 176.094 0.152 0.000 1.065 108 V CA 2.302 64.755 62.300 0.254 0.000 1.039 108 V CB -1.062 30.886 31.823 0.209 0.000 0.647 108 V HN 0.489 nan 8.190 nan 0.000 0.446 109 S N -1.178 114.568 115.700 0.077 0.000 2.372 109 S HA -0.372 4.098 4.470 0.000 0.000 0.227 109 S C 2.013 176.658 174.600 0.076 0.000 1.044 109 S CA 2.472 60.696 58.200 0.039 0.000 1.050 109 S CB -0.374 62.831 63.200 0.008 0.000 0.901 109 S HN 0.736 nan 8.310 nan 0.000 0.447 110 Q N -0.164 119.710 119.800 0.123 0.000 2.170 110 Q HA -0.048 4.292 4.340 0.000 0.000 0.203 110 Q C 2.203 178.287 176.000 0.141 0.000 0.976 110 Q CA 1.626 57.521 55.803 0.153 0.000 0.858 110 Q CB -0.242 28.648 28.738 0.253 0.000 0.907 110 Q HN 0.642 nan 8.270 nan 0.000 0.433 111 I N 0.106 120.767 120.570 0.153 0.000 2.233 111 I HA -0.270 3.900 4.170 0.000 0.000 0.243 111 I C 2.645 178.811 176.117 0.082 0.000 1.093 111 I CA 0.902 62.254 61.300 0.087 0.000 1.380 111 I CB -0.349 37.692 38.000 0.068 0.000 1.067 111 I HN 0.183 nan 8.210 nan 0.000 0.413 112 R N 1.569 122.100 120.500 0.052 0.000 2.096 112 R HA -0.248 4.092 4.340 0.000 0.000 0.240 112 R C 2.294 178.655 176.300 0.101 0.000 1.139 112 R CA 2.062 58.139 56.100 -0.037 0.000 0.952 112 R CB -0.350 29.855 30.300 -0.158 0.000 0.854 112 R HN 0.371 nan 8.270 nan 0.000 0.436 113 A N 0.361 123.240 122.820 0.099 0.000 1.972 113 A HA -0.225 4.095 4.320 0.000 0.000 0.219 113 A C 2.046 179.692 177.584 0.103 0.000 1.169 113 A CA 1.620 53.727 52.037 0.117 0.000 0.635 113 A CB -0.453 18.599 19.000 0.086 0.000 0.810 113 A HN 0.478 nan 8.150 nan 0.000 0.446 114 Q N -0.141 119.706 119.800 0.079 0.000 2.083 114 Q HA 0.020 4.361 4.340 0.000 0.000 0.198 114 Q C 1.866 177.891 176.000 0.041 0.000 0.969 114 Q CA 1.296 57.127 55.803 0.047 0.000 0.838 114 Q CB -0.446 28.304 28.738 0.021 0.000 0.900 114 Q HN 0.658 nan 8.270 nan 0.000 0.436 115 L N -0.783 120.485 121.223 0.075 0.000 1.989 115 L HA -0.230 4.110 4.340 0.000 0.000 0.211 115 L C 2.265 179.130 176.870 -0.008 0.000 1.071 115 L CA 1.312 56.177 54.840 0.041 0.000 0.749 115 L CB -0.874 41.294 42.059 0.181 0.000 0.890 115 L HN 0.122 nan 8.230 nan 0.000 0.431 116 V N 0.103 120.133 119.914 0.193 0.000 2.231 116 V HA -0.386 3.734 4.120 0.000 0.000 0.248 116 V C 2.588 178.716 176.094 0.057 0.000 1.054 116 V CA 2.306 64.724 62.300 0.198 0.000 1.015 116 V CB -0.620 31.368 31.823 0.274 0.000 0.638 116 V HN 0.449 nan 8.190 nan 0.000 0.444 117 K N -0.599 119.825 120.400 0.041 0.000 2.063 117 K HA -0.160 4.160 4.320 0.000 0.000 0.208 117 K C 1.936 178.508 176.600 -0.048 0.000 1.048 117 K CA 1.768 58.056 56.287 0.002 0.000 0.928 117 K CB -0.089 32.417 32.500 0.010 0.000 0.713 117 K HN 0.362 nan 8.250 nan 0.000 0.442 118 V N -0.123 119.746 119.914 -0.075 0.000 2.283 118 V HA -0.153 3.967 4.120 0.000 0.000 0.239 118 V C 2.214 178.182 176.094 -0.211 0.000 1.035 118 V CA 1.175 63.400 62.300 -0.125 0.000 1.018 118 V CB -0.022 31.739 31.823 -0.102 0.000 0.658 118 V HN 0.085 nan 8.190 nan 0.000 0.459 119 V N -0.626 119.112 119.914 -0.293 0.000 2.307 119 V HA -0.145 3.975 4.120 0.000 0.000 0.245 119 V C 1.729 177.595 176.094 -0.380 0.000 1.045 119 V CA 1.981 64.018 62.300 -0.438 0.000 1.024 119 V CB -0.610 30.783 31.823 -0.717 0.000 0.651 119 V HN 0.528 nan 8.190 nan 0.000 0.449 120 F N -0.458 119.416 119.950 -0.127 0.000 2.684 120 F HA 0.346 4.873 4.527 0.000 0.000 0.298 120 F C 0.782 176.433 175.800 -0.249 0.000 1.120 120 F CA -0.493 57.324 58.000 -0.304 0.000 1.332 120 F CB -0.393 38.428 39.000 -0.299 0.000 0.986 120 F HN 0.117 nan 8.300 nan 0.000 0.524 121 Q N 0.806 120.576 119.800 -0.050 0.000 2.437 121 Q HA -0.243 4.097 4.340 0.000 0.000 0.354 121 Q C 1.265 177.255 176.000 -0.016 0.000 1.402 121 Q CA 0.605 56.381 55.803 -0.045 0.000 1.020 121 Q CB -1.713 26.993 28.738 -0.054 0.000 1.220 121 Q HN 0.813 nan 8.270 nan 0.000 0.368 122 G N -0.100 108.707 108.800 0.011 0.000 2.203 122 G HA2 -0.287 3.673 3.960 0.000 0.000 0.263 122 G HA3 -0.287 3.673 3.960 0.000 0.000 0.263 122 G C 0.096 175.007 174.900 0.020 0.000 1.012 122 G CA 0.339 45.454 45.100 0.025 0.000 0.749 122 G HN 0.498 nan 8.290 nan 0.000 0.512 123 I N 0.398 120.976 120.570 0.015 0.000 2.330 123 I HA 0.349 4.519 4.170 0.000 0.000 0.289 123 I C 0.392 176.479 176.117 -0.050 0.000 1.001 123 I CA -1.643 59.633 61.300 -0.040 0.000 1.193 123 I CB 1.384 39.317 38.000 -0.112 0.000 1.345 123 I HN 0.139 nan 8.210 nan 0.000 0.461 124 E N 8.867 129.040 120.200 -0.044 0.000 2.265 124 E HA 0.219 4.569 4.350 0.000 0.000 0.272 124 E C -2.364 174.099 176.600 -0.227 0.000 1.067 124 E CA -1.480 54.886 56.400 -0.056 0.000 0.900 124 E CB 0.534 30.244 29.700 0.018 0.000 1.017 124 E HN 0.245 nan 8.360 nan 0.000 0.431 125 P HA -0.033 nan 4.420 nan 0.000 0.263 125 P C -0.609 176.434 177.300 -0.429 0.000 1.195 125 P CA 0.098 62.801 63.100 -0.662 0.000 0.762 125 P CB 0.555 31.499 31.700 -1.260 0.000 0.799 126 Q N 2.808 122.427 119.800 -0.302 0.000 2.600 126 Q HA 0.132 4.472 4.340 0.000 0.000 0.276 126 Q C -0.236 175.632 176.000 -0.219 0.000 1.006 126 Q CA 0.323 56.000 55.803 -0.210 0.000 0.942 126 Q CB -0.710 27.920 28.738 -0.181 0.000 1.383 126 Q HN 0.403 nan 8.270 nan 0.000 0.414 127 I N 0.203 120.653 120.570 -0.201 0.000 2.433 127 I HA 0.140 4.310 4.170 0.000 0.000 0.292 127 I C 0.230 176.393 176.117 0.077 0.000 1.001 127 I CA -0.965 60.278 61.300 -0.096 0.000 1.119 127 I CB 1.419 39.342 38.000 -0.129 0.000 1.289 127 I HN -0.084 nan 8.210 nan 0.000 0.438 128 N N 5.676 124.445 118.700 0.114 0.000 2.452 128 N HA 0.063 4.803 4.740 0.000 0.000 0.266 128 N C -0.725 174.903 175.510 0.197 0.000 1.209 128 N CA 0.551 53.694 53.050 0.155 0.000 0.929 128 N CB 0.015 38.586 38.487 0.141 0.000 1.063 128 N HN 0.517 nan 8.380 nan 0.000 0.472 129 D N 2.020 122.542 120.400 0.203 0.000 2.737 129 D HA -0.203 4.437 4.640 0.000 0.000 0.238 129 D C 0.538 176.948 176.300 0.183 0.000 1.157 129 D CA 0.244 54.335 54.000 0.151 0.000 0.694 129 D CB -1.012 39.848 40.800 0.100 0.000 1.021 129 D HN 0.734 nan 8.370 nan 0.000 0.420 130 W N -0.709 120.602 121.300 0.018 0.000 3.077 130 W HA 0.291 4.951 4.660 0.000 0.000 0.245 130 W C -0.395 176.146 176.519 0.037 0.000 1.316 130 W CA -0.039 57.313 57.345 0.011 0.000 1.537 130 W CB -0.133 29.341 29.460 0.024 0.000 1.131 130 W HN 0.039 nan 8.180 nan 0.000 0.695 131 V N 1.784 121.505 119.914 -0.322 0.000 2.791 131 V HA 0.492 4.612 4.120 0.000 0.000 0.258 131 V C 0.026 175.993 176.094 -0.211 0.000 0.875 131 V CA -0.795 61.273 62.300 -0.386 0.000 0.922 131 V CB -0.021 31.380 31.823 -0.703 0.000 1.034 131 V HN 0.125 nan 8.190 nan 0.000 0.492 132 A N 4.264 127.010 122.820 -0.123 0.000 2.324 132 A HA 0.927 5.247 4.320 0.000 0.000 0.330 132 A C -0.453 177.081 177.584 -0.083 0.000 1.165 132 A CA -0.537 51.450 52.037 -0.083 0.000 0.813 132 A CB 0.984 19.955 19.000 -0.048 0.000 1.197 132 A HN 0.627 nan 8.150 nan 0.000 0.484 133 I N 1.188 121.720 120.570 -0.063 0.000 2.499 133 I HA 0.276 4.446 4.170 0.000 0.000 0.296 133 I C 0.182 176.264 176.117 -0.059 0.000 0.992 133 I CA -0.208 61.058 61.300 -0.056 0.000 1.297 133 I CB 1.862 39.830 38.000 -0.053 0.000 1.410 133 I HN 0.574 nan 8.210 nan 0.000 0.507 134 T N 5.742 120.261 114.554 -0.059 0.000 2.799 134 T HA 0.353 4.703 4.350 0.000 0.000 0.286 134 T C -0.215 174.460 174.700 -0.043 0.000 0.973 134 T CA -0.892 61.173 62.100 -0.058 0.000 1.035 134 T CB 0.880 69.700 68.868 -0.081 0.000 0.932 134 T HN 0.371 nan 8.240 nan 0.000 0.469 135 K N 2.325 122.704 120.400 -0.035 0.000 2.221 135 K HA 0.468 4.788 4.320 0.000 0.000 0.243 135 K C 1.142 177.731 176.600 -0.019 0.000 0.968 135 K CA -0.829 55.444 56.287 -0.024 0.000 0.846 135 K CB 1.392 33.879 32.500 -0.022 0.000 1.141 135 K HN 0.197 nan 8.250 nan 0.000 0.434 136 V N 0.557 120.466 119.914 -0.008 0.000 2.282 136 V HA -0.297 3.823 4.120 0.000 0.000 0.249 136 V C 0.772 176.864 176.094 -0.002 0.000 1.057 136 V CA 2.059 64.356 62.300 -0.004 0.000 1.032 136 V CB -1.041 30.786 31.823 0.006 0.000 0.645 136 V HN 0.998 nan 8.190 nan 0.000 0.447 137 K N -1.728 118.671 120.400 -0.001 0.000 2.642 137 K HA 0.457 4.777 4.320 0.000 0.000 0.290 137 K C -0.984 175.615 176.600 -0.001 0.000 1.006 137 K CA -1.084 55.203 56.287 0.001 0.000 0.869 137 K CB 1.019 33.523 32.500 0.006 0.000 1.499 137 K HN -0.189 nan 8.250 nan 0.000 0.403 138 K N 0.711 121.111 120.400 0.000 0.000 2.504 138 K HA 0.188 4.508 4.320 0.000 0.000 0.278 138 K C 1.097 177.696 176.600 -0.002 0.000 1.025 138 K CA 2.193 58.479 56.287 -0.001 0.000 1.093 138 K CB -0.347 32.154 32.500 0.002 0.000 0.873 138 K HN 0.947 nan 8.250 nan 0.000 0.483 139 G N 2.123 110.920 108.800 -0.005 0.000 2.234 139 G HA2 -0.247 3.713 3.960 0.000 0.000 0.260 139 G HA3 -0.247 3.713 3.960 0.000 0.000 0.260 139 G C 0.559 175.456 174.900 -0.005 0.000 0.987 139 G CA 0.269 45.365 45.100 -0.005 0.000 0.625 139 G HN 0.987 nan 8.290 nan 0.000 0.532 140 G N -0.095 108.703 108.800 -0.003 0.000 2.588 140 G HA2 0.765 4.725 3.960 0.000 0.000 0.281 140 G HA3 0.765 4.725 3.960 0.000 0.000 0.281 140 G C 0.446 175.344 174.900 -0.004 0.000 1.236 140 G CA 0.409 45.509 45.100 -0.001 0.000 0.969 140 G HN 1.468 nan 8.290 nan 0.000 0.504 141 A N -0.690 122.132 122.820 0.003 0.000 2.271 141 A HA 0.458 4.778 4.320 0.000 0.000 0.288 141 A C 0.548 178.136 177.584 0.006 0.000 1.094 141 A CA -0.667 51.373 52.037 0.005 0.000 0.828 141 A CB 0.210 19.222 19.000 0.020 0.000 1.091 141 A HN 0.754 nan 8.150 nan 0.000 0.493 142 N N 1.051 119.750 118.700 -0.002 0.000 2.412 142 N HA 0.023 4.763 4.740 0.000 0.000 0.258 142 N C -0.224 175.324 175.510 0.063 0.000 1.236 142 N CA 0.210 53.256 53.050 -0.006 0.000 0.882 142 N CB 0.512 38.942 38.487 -0.096 0.000 1.066 142 N HN 0.563 nan 8.380 nan 0.000 0.465 143 K N 2.096 122.519 120.400 0.038 0.000 2.447 143 K HA 0.071 4.391 4.320 0.000 0.000 0.281 143 K C -0.873 175.792 176.600 0.108 0.000 1.031 143 K CA -0.009 56.297 56.287 0.032 0.000 1.019 143 K CB 0.517 32.989 32.500 -0.046 0.000 0.918 143 K HN 0.285 nan 8.250 nan 0.000 0.476 144 V N 6.747 126.711 119.914 0.084 0.000 2.398 144 V HA 0.310 4.430 4.120 0.000 0.000 0.282 144 V C -0.604 175.495 176.094 0.008 0.000 1.014 144 V CA -0.656 61.691 62.300 0.079 0.000 0.838 144 V CB 1.248 33.119 31.823 0.080 0.000 1.018 144 V HN 0.560 nan 8.190 nan 0.000 0.432 145 V N 3.913 123.815 119.914 -0.019 0.000 3.109 145 V HA 0.760 4.880 4.120 0.000 0.000 0.317 145 V C 0.009 176.200 176.094 0.161 0.000 1.074 145 V CA -0.384 61.919 62.300 0.005 0.000 1.033 145 V CB 1.773 33.486 31.823 -0.184 0.000 1.111 145 V HN 0.882 nan 8.190 nan 0.000 0.458 146 D N 0.343 120.862 120.400 0.197 0.000 2.440 146 D HA 0.289 4.929 4.640 0.000 0.000 0.258 146 D C 1.083 177.570 176.300 0.311 0.000 1.092 146 D CA 0.061 54.222 54.000 0.270 0.000 1.016 146 D CB 1.569 42.477 40.800 0.181 0.000 1.141 146 D HN 0.492 nan 8.370 nan 0.000 0.552 147 S N 0.185 116.092 115.700 0.346 0.000 2.393 147 S HA -0.220 4.250 4.470 0.000 0.000 0.234 147 S C 2.068 176.668 174.600 0.000 0.000 1.064 147 S CA 1.695 59.990 58.200 0.158 0.000 1.088 147 S CB -1.145 62.189 63.200 0.223 0.000 0.939 147 S HN 0.812 nan 8.310 nan 0.000 0.448 148 G N 0.140 109.001 108.800 0.102 0.000 2.517 148 G HA2 -0.301 3.659 3.960 0.000 0.000 0.222 148 G HA3 -0.301 3.659 3.960 0.000 0.000 0.222 148 G C 1.125 175.926 174.900 -0.165 0.000 1.109 148 G CA 1.088 46.199 45.100 0.018 0.000 0.746 148 G HN 0.599 nan 8.290 nan 0.000 0.576 149 Y N 1.266 121.497 120.300 -0.116 0.000 2.207 149 Y HA -0.116 4.434 4.550 0.000 0.000 0.287 149 Y C 2.525 178.307 175.900 -0.197 0.000 1.156 149 Y CA 1.183 59.246 58.100 -0.061 0.000 1.182 149 Y CB -0.135 38.303 38.460 -0.036 0.000 0.979 149 Y HN 0.237 nan 8.280 nan 0.000 0.521 150 I N 1.349 121.648 120.570 -0.451 0.000 2.076 150 I HA -0.277 3.893 4.170 0.000 0.000 0.237 150 I C -0.326 175.416 176.117 -0.625 0.000 1.059 150 I CA 1.811 62.655 61.300 -0.760 0.000 1.317 150 I CB -1.834 35.332 38.000 -1.391 0.000 1.037 150 I HN 0.181 nan 8.210 nan 0.000 0.398 151 P HA -0.120 nan 4.420 nan 0.000 0.221 151 P C 1.322 178.276 177.300 -0.577 0.000 1.150 151 P CA 1.838 64.684 63.100 -0.423 0.000 0.800 151 P CB 0.055 31.570 31.700 -0.309 0.000 0.787 152 A N -0.962 121.362 122.820 -0.827 0.000 1.898 152 A HA -0.137 4.183 4.320 0.000 0.000 0.216 152 A C 1.672 178.879 177.584 -0.629 0.000 1.181 152 A CA 1.405 53.012 52.037 -0.717 0.000 0.620 152 A CB -1.266 17.437 19.000 -0.495 0.000 0.819 152 A HN 0.180 nan 8.150 nan 0.000 0.442 153 Y N -2.041 117.948 120.300 -0.517 0.000 2.512 153 Y HA 0.336 4.886 4.550 0.000 0.000 0.268 153 Y C 1.848 177.538 175.900 -0.350 0.000 1.102 153 Y CA -0.154 57.694 58.100 -0.420 0.000 1.261 153 Y CB 0.187 38.313 38.460 -0.557 0.000 1.250 153 Y HN 0.075 nan 8.280 nan 0.000 0.506 154 L N -0.670 120.401 121.223 -0.254 0.000 2.102 154 L HA -0.062 4.279 4.340 0.000 0.000 0.202 154 L C 1.971 178.800 176.870 -0.068 0.000 1.076 154 L CA 0.921 55.683 54.840 -0.129 0.000 0.761 154 L CB -0.568 41.456 42.059 -0.059 0.000 0.921 154 L HN 0.170 nan 8.230 nan 0.000 0.444 155 L N -0.027 121.127 121.223 -0.115 0.000 2.046 155 L HA -0.149 4.191 4.340 0.000 0.000 0.208 155 L C -0.107 176.729 176.870 -0.056 0.000 1.077 155 L CA 1.410 56.219 54.840 -0.052 0.000 0.747 155 L CB -1.831 40.191 42.059 -0.063 0.000 0.896 155 L HN 0.180 nan 8.230 nan 0.000 0.432 156 P HA -0.174 nan 4.420 nan 0.000 0.217 156 P C 0.096 177.360 177.300 -0.060 0.000 1.148 156 P CA 1.160 64.216 63.100 -0.074 0.000 0.834 156 P CB -0.067 31.574 31.700 -0.098 0.000 0.783 157 K N 0.347 120.712 120.400 -0.060 0.000 2.561 157 K HA 0.110 4.430 4.320 0.000 0.000 0.280 157 K C 0.244 176.810 176.600 -0.057 0.000 0.975 157 K CA 0.455 56.708 56.287 -0.056 0.000 1.024 157 K CB -0.131 32.333 32.500 -0.059 0.000 0.883 157 K HN 0.011 nan 8.250 nan 0.000 0.496 158 V N -0.966 118.912 119.914 -0.061 0.000 2.971 158 V HA 0.305 4.425 4.120 0.000 0.000 0.309 158 V C -0.165 175.886 176.094 -0.071 0.000 1.130 158 V CA -1.285 60.977 62.300 -0.064 0.000 0.964 158 V CB 1.755 33.545 31.823 -0.056 0.000 1.029 158 V HN 0.709 nan 8.190 nan 0.000 0.427 159 Q N 3.628 123.383 119.800 -0.076 0.000 2.394 159 Q HA 0.129 4.469 4.340 0.000 0.000 0.303 159 Q C -1.313 174.644 176.000 -0.072 0.000 1.117 159 Q CA -0.078 55.678 55.803 -0.078 0.000 0.966 159 Q CB 0.692 29.387 28.738 -0.071 0.000 1.275 159 Q HN 0.781 nan 8.270 nan 0.000 0.429 160 P HA -0.134 nan 4.420 nan 0.000 0.236 160 P C 0.722 177.941 177.300 -0.134 0.000 1.177 160 P CA 0.887 63.929 63.100 -0.096 0.000 0.773 160 P CB 0.249 31.893 31.700 -0.093 0.000 0.878 161 E N -0.144 119.980 120.200 -0.127 0.000 2.097 161 E HA -0.159 4.191 4.350 0.000 0.000 0.196 161 E C 0.647 177.158 176.600 -0.149 0.000 1.000 161 E CA 0.459 56.771 56.400 -0.146 0.000 0.804 161 E CB -0.243 29.396 29.700 -0.102 0.000 0.740 161 E HN 0.118 nan 8.360 nan 0.000 0.454 162 L N 0.764 121.918 121.223 -0.115 0.000 2.326 162 L HA 0.096 4.436 4.340 0.000 0.000 0.278 162 L C 0.346 177.151 176.870 -0.109 0.000 1.092 162 L CA 0.255 55.036 54.840 -0.099 0.000 0.810 162 L CB 1.599 43.608 42.059 -0.084 0.000 1.153 162 L HN -0.004 nan 8.230 nan 0.000 0.439 163 Q N 4.132 123.878 119.800 -0.091 0.000 2.404 163 Q HA 0.199 4.539 4.340 0.000 0.000 0.262 163 Q C -0.510 175.568 176.000 0.129 0.000 0.846 163 Q CA 0.424 56.191 55.803 -0.059 0.000 0.978 163 Q CB 1.361 29.937 28.738 -0.270 0.000 1.156 163 Q HN 0.774 nan 8.270 nan 0.000 0.548 164 W N -1.139 120.044 121.300 -0.195 0.000 2.900 164 W HA 0.518 5.178 4.660 0.000 0.000 0.382 164 W C -1.857 174.420 176.519 -0.405 0.000 1.108 164 W CA -0.145 56.973 57.345 -0.378 0.000 1.132 164 W CB 0.806 29.894 29.460 -0.620 0.000 1.474 164 W HN -0.186 nan 8.180 nan 0.000 0.566 165 A N 1.321 123.861 122.820 -0.467 0.000 2.608 165 A HA 0.818 5.138 4.320 0.000 0.000 0.292 165 A C -1.983 175.381 177.584 -0.366 0.000 1.066 165 A CA -0.631 51.203 52.037 -0.338 0.000 0.676 165 A CB 1.444 20.267 19.000 -0.295 0.000 1.277 165 A HN 0.531 nan 8.150 nan 0.000 0.413 166 W N -0.683 120.577 121.300 -0.066 0.000 3.060 166 W HA 0.789 5.449 4.660 0.000 0.000 0.346 166 W C -0.242 176.261 176.519 -0.027 0.000 1.194 166 W CA 0.131 57.540 57.345 0.108 0.000 1.105 166 W CB 1.891 31.515 29.460 0.274 0.000 1.487 166 W HN 1.248 nan 8.180 nan 0.000 0.592 167 T N 1.138 115.901 114.554 0.349 0.000 3.310 167 T HA -0.070 4.280 4.350 0.000 0.000 0.420 167 T C -0.681 173.862 174.700 -0.262 0.000 1.653 167 T CA -0.525 61.517 62.100 -0.097 0.000 1.062 167 T CB -0.448 68.515 68.868 0.158 0.000 1.637 167 T HN 0.512 nan 8.240 nan 0.000 0.466 168 N N 4.013 122.278 118.700 -0.725 0.000 2.273 168 N HA 0.214 4.954 4.740 0.000 0.000 0.231 168 N C 0.099 175.515 175.510 -0.157 0.000 1.134 168 N CA -0.351 52.491 53.050 -0.347 0.000 0.856 168 N CB 0.276 38.535 38.487 -0.381 0.000 1.068 168 N HN 0.572 nan 8.380 nan 0.000 0.510 169 L N 1.253 122.430 121.223 -0.076 0.000 2.315 169 L HA 0.202 4.542 4.340 0.000 0.000 0.278 169 L C 0.216 177.172 176.870 0.142 0.000 1.088 169 L CA -0.295 54.591 54.840 0.076 0.000 0.899 169 L CB 0.498 42.637 42.059 0.133 0.000 1.277 169 L HN -0.050 nan 8.230 nan 0.000 0.431 170 D N 1.836 122.289 120.400 0.089 0.000 2.268 170 D HA -0.350 4.290 4.640 0.000 0.000 0.189 170 D C 1.400 177.732 176.300 0.054 0.000 1.010 170 D CA 1.895 55.934 54.000 0.066 0.000 0.862 170 D CB 0.153 40.979 40.800 0.044 0.000 0.943 170 D HN 0.659 nan 8.370 nan 0.000 0.451 171 E N -0.578 119.646 120.200 0.040 0.000 2.301 171 E HA -0.230 4.120 4.350 0.000 0.000 0.202 171 E C 0.731 177.115 176.600 -0.360 0.000 1.017 171 E CA 1.179 57.490 56.400 -0.148 0.000 0.831 171 E CB 0.002 29.605 29.700 -0.162 0.000 0.742 171 E HN 0.480 nan 8.360 nan 0.000 0.491 172 Y N -1.451 118.860 120.300 0.019 0.000 2.626 172 Y HA 0.270 4.820 4.550 0.000 0.000 0.248 172 Y C 1.342 177.295 175.900 0.088 0.000 1.147 172 Y CA -0.510 57.617 58.100 0.044 0.000 1.219 172 Y CB 0.480 38.965 38.460 0.041 0.000 1.279 172 Y HN -0.160 nan 8.280 nan 0.000 0.541 173 K N 0.152 120.652 120.400 0.166 0.000 2.218 173 K HA -0.131 4.189 4.320 0.000 0.000 0.205 173 K C 1.237 177.879 176.600 0.070 0.000 1.046 173 K CA 1.197 57.554 56.287 0.116 0.000 0.933 173 K CB 0.021 32.566 32.500 0.075 0.000 0.728 173 K HN 0.249 nan 8.250 nan 0.000 0.454 174 L N -0.635 120.614 121.223 0.043 0.000 2.298 174 L HA 0.078 4.418 4.340 0.000 0.000 0.209 174 L C 2.263 179.135 176.870 0.003 0.000 1.084 174 L CA 1.033 55.876 54.840 0.005 0.000 0.816 174 L CB -1.200 40.851 42.059 -0.015 0.000 0.967 174 L HN 0.050 nan 8.230 nan 0.000 0.460 175 A N 0.141 122.990 122.820 0.048 0.000 2.172 175 A HA 0.030 4.350 4.320 0.000 0.000 0.216 175 A C 2.488 180.119 177.584 0.079 0.000 1.154 175 A CA 1.187 53.264 52.037 0.067 0.000 0.701 175 A CB -0.325 18.757 19.000 0.136 0.000 0.789 175 A HN 0.335 nan 8.150 nan 0.000 0.465 176 A N 0.211 123.079 122.820 0.079 0.000 1.842 176 A HA -0.075 4.245 4.320 0.000 0.000 0.217 176 A C 1.553 179.023 177.584 -0.190 0.000 1.206 176 A CA 1.636 53.667 52.037 -0.010 0.000 0.630 176 A CB -0.518 18.456 19.000 -0.043 0.000 0.839 176 A HN 0.534 nan 8.150 nan 0.000 0.447 177 L N -0.581 120.485 121.223 -0.260 0.000 3.062 177 L HA 0.280 4.620 4.340 0.000 0.000 0.255 177 L C -0.078 176.637 176.870 -0.258 0.000 1.274 177 L CA -0.250 54.349 54.840 -0.401 0.000 1.047 177 L CB -0.090 41.588 42.059 -0.635 0.000 1.402 177 L HN 0.349 nan 8.230 nan 0.000 0.550 178 N N 0.789 119.395 118.700 -0.156 0.000 2.576 178 N HA 0.256 4.996 4.740 0.000 0.000 0.269 178 N C 0.680 176.140 175.510 -0.082 0.000 1.058 178 N CA -0.271 52.713 53.050 -0.111 0.000 0.860 178 N CB 1.798 40.236 38.487 -0.080 0.000 1.249 178 N HN 0.172 nan 8.380 nan 0.000 0.525 179 L N 1.681 122.853 121.223 -0.085 0.000 2.187 179 L HA -0.161 4.179 4.340 0.000 0.000 0.213 179 L C 2.097 178.937 176.870 -0.049 0.000 1.100 179 L CA 1.108 55.909 54.840 -0.065 0.000 0.765 179 L CB -0.009 42.010 42.059 -0.066 0.000 0.904 179 L HN 0.534 nan 8.230 nan 0.000 0.437 180 E N 0.518 120.689 120.200 -0.048 0.000 2.033 180 E HA -0.231 4.119 4.350 0.000 0.000 0.189 180 E C 1.978 178.558 176.600 -0.034 0.000 0.979 180 E CA 1.168 57.545 56.400 -0.039 0.000 0.802 180 E CB 0.019 29.697 29.700 -0.038 0.000 0.763 180 E HN 0.307 nan 8.360 nan 0.000 0.449 181 E N 0.586 120.764 120.200 -0.037 0.000 2.085 181 E HA -0.186 4.164 4.350 0.000 0.000 0.194 181 E C 2.054 178.638 176.600 -0.026 0.000 0.994 181 E CA 1.545 57.924 56.400 -0.034 0.000 0.801 181 E CB -0.075 29.605 29.700 -0.034 0.000 0.743 181 E HN 0.186 nan 8.360 nan 0.000 0.453 182 R N 0.130 120.618 120.500 -0.019 0.000 2.082 182 R HA -0.138 4.202 4.340 0.000 0.000 0.234 182 R C 2.554 178.846 176.300 -0.014 0.000 1.136 182 R CA 1.739 57.835 56.100 -0.006 0.000 0.935 182 R CB -0.462 29.832 30.300 -0.010 0.000 0.842 182 R HN 0.119 nan 8.270 nan 0.000 0.430 183 K N 0.893 121.280 120.400 -0.021 0.000 2.173 183 K HA -0.242 4.078 4.320 0.000 0.000 0.207 183 K C 2.203 178.795 176.600 -0.012 0.000 1.046 183 K CA 1.535 57.810 56.287 -0.019 0.000 0.929 183 K CB -0.040 32.446 32.500 -0.024 0.000 0.720 183 K HN 0.056 nan 8.250 nan 0.000 0.453 184 R N 0.419 120.909 120.500 -0.016 0.000 2.055 184 R HA -0.069 4.271 4.340 0.000 0.000 0.228 184 R C 2.296 178.592 176.300 -0.007 0.000 1.143 184 R CA 1.400 57.490 56.100 -0.016 0.000 0.945 184 R CB -0.278 30.006 30.300 -0.026 0.000 0.841 184 R HN 0.181 nan 8.270 nan 0.000 0.429 185 L N 0.555 121.769 121.223 -0.015 0.000 2.083 185 L HA -0.144 4.196 4.340 0.000 0.000 0.209 185 L C 2.453 179.354 176.870 0.051 0.000 1.083 185 L CA 0.782 55.618 54.840 -0.006 0.000 0.752 185 L CB -0.304 41.723 42.059 -0.052 0.000 0.899 185 L HN 0.108 nan 8.230 nan 0.000 0.433 186 V N 0.060 119.993 119.914 0.032 0.000 2.407 186 V HA -0.296 3.824 4.120 0.000 0.000 0.248 186 V C 2.692 178.842 176.094 0.094 0.000 1.055 186 V CA 1.842 64.170 62.300 0.047 0.000 1.049 186 V CB -0.814 31.009 31.823 -0.000 0.000 0.662 186 V HN 0.487 nan 8.190 nan 0.000 0.455 187 A N -0.769 122.081 122.820 0.051 0.000 1.854 187 A HA -0.256 4.064 4.320 0.000 0.000 0.214 187 A C 2.255 179.866 177.584 0.045 0.000 1.192 187 A CA 1.764 53.822 52.037 0.036 0.000 0.611 187 A CB -0.594 18.412 19.000 0.009 0.000 0.832 187 A HN 0.549 nan 8.150 nan 0.000 0.442 188 Q N -1.523 118.307 119.800 0.049 0.000 2.112 188 Q HA -0.244 4.096 4.340 0.000 0.000 0.206 188 Q C 1.841 177.887 176.000 0.076 0.000 0.987 188 Q CA 2.159 57.988 55.803 0.044 0.000 0.858 188 Q CB -0.319 28.440 28.738 0.035 0.000 0.905 188 Q HN 0.639 nan 8.270 nan 0.000 0.420 189 F N 0.946 120.883 119.950 -0.022 0.000 2.051 189 F HA -0.195 4.332 4.527 0.000 0.000 0.296 189 F C 1.729 177.518 175.800 -0.019 0.000 1.122 189 F CA 1.573 59.565 58.000 -0.013 0.000 1.201 189 F CB -0.416 38.577 39.000 -0.013 0.000 0.978 189 F HN 0.066 nan 8.300 nan 0.000 0.472 190 L N -0.079 121.110 121.223 -0.057 0.000 2.261 190 L HA -0.211 4.129 4.340 0.000 0.000 0.216 190 L C 2.553 179.318 176.870 -0.175 0.000 1.114 190 L CA 0.918 55.658 54.840 -0.167 0.000 0.777 190 L CB -1.239 40.808 42.059 -0.021 0.000 0.910 190 L HN 0.333 nan 8.230 nan 0.000 0.440 191 A N 0.712 123.458 122.820 -0.124 0.000 1.850 191 A HA -0.098 4.222 4.320 0.000 0.000 0.212 191 A C 1.550 179.063 177.584 -0.119 0.000 1.208 191 A CA 0.453 52.434 52.037 -0.095 0.000 0.609 191 A CB -0.357 18.612 19.000 -0.051 0.000 0.860 191 A HN 0.517 nan 8.150 nan 0.000 0.448 192 E N 1.272 121.397 120.200 -0.125 0.000 2.860 192 E HA 0.266 4.616 4.350 0.000 0.000 0.318 192 E C -0.176 176.319 176.600 -0.176 0.000 1.481 192 E CA 0.398 56.731 56.400 -0.112 0.000 1.613 192 E CB -0.705 28.959 29.700 -0.060 0.000 1.279 192 E HN 0.426 nan 8.360 nan 0.000 0.489 193 S N 0.000 115.590 115.700 -0.183 0.000 2.498 193 S HA 0.000 4.470 4.470 0.000 0.000 0.327 193 S CA 0.000 58.085 58.200 -0.191 0.000 1.107 193 S CB 0.000 62.988 63.200 -0.354 0.000 0.593 193 S HN 0.000 nan 8.310 nan 0.000 0.517