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 3iso_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAPVLGYWKI RGLAQPIRLL LEYVGDSYEE HSYGRCDGEK WQNDKHNLGL DATA SEQUENCE ELPNLPYYKD GNFSLTQSLA ILRYIADKHN MIGNTPVERA KISMIEGGLV DATA SEQUENCE DLRAGVSRIA YQETFEQLKV PYLQQLPSTL RMWSQFLGNN SYLHGSTPTH DATA SEQUENCE LDFMFYEALD VIRYLDPTSV EAFPNLMQFI HRIEALPNIK AFMESDRFIK DATA SEQUENCE WPLNGWSAYF GGGDAPPK 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 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 A N 5.682 128.500 122.820 -0.002 0.000 2.531 2 A HA 0.565 4.883 4.320 -0.004 0.000 0.236 2 A C -2.158 175.412 177.584 -0.023 0.000 1.062 2 A CA -0.396 51.645 52.037 0.007 0.000 0.760 2 A CB -0.621 18.381 19.000 0.003 0.000 0.995 2 A HN 0.480 nan 8.150 nan 0.000 0.501 3 P HA 0.150 nan 4.420 nan 0.000 0.267 3 P C -0.623 176.567 177.300 -0.183 0.000 1.201 3 P CA 0.068 63.067 63.100 -0.168 0.000 0.775 3 P CB 0.358 31.935 31.700 -0.204 0.000 0.854 4 V N 3.286 123.010 119.914 -0.316 0.000 2.459 4 V HA 0.276 4.393 4.120 -0.004 0.000 0.295 4 V C 0.197 176.154 176.094 -0.229 0.000 1.029 4 V CA -0.657 61.479 62.300 -0.273 0.000 0.874 4 V CB 1.466 33.084 31.823 -0.342 0.000 0.985 4 V HN 0.359 nan 8.190 nan 0.000 0.438 5 L N 4.758 125.913 121.223 -0.114 0.000 2.287 5 L HA 0.848 5.185 4.340 -0.004 0.000 0.287 5 L C 0.423 177.134 176.870 -0.265 0.000 1.022 5 L CA 0.217 54.999 54.840 -0.097 0.000 0.814 5 L CB 1.160 43.247 42.059 0.048 0.000 1.217 5 L HN 0.699 nan 8.230 nan 0.000 0.420 6 G N 3.751 112.130 108.800 -0.702 0.000 2.335 6 G HA2 0.512 4.470 3.960 -0.004 0.000 0.316 6 G HA3 0.512 4.470 3.960 -0.004 0.000 0.316 6 G C -1.826 172.786 174.900 -0.481 0.000 1.129 6 G CA -0.134 44.427 45.100 -0.898 0.000 0.899 6 G HN 0.547 nan 8.290 nan 0.000 0.448 7 Y N 0.766 120.866 120.300 -0.334 0.000 2.713 7 Y HA 0.474 5.022 4.550 -0.003 0.000 0.335 7 Y C -1.040 174.762 175.900 -0.164 0.000 1.222 7 Y CA -2.155 55.736 58.100 -0.349 0.000 1.061 7 Y CB 0.824 39.161 38.460 -0.206 0.000 1.314 7 Y HN 0.666 nan 8.280 nan 0.000 0.453 8 W N 3.025 123.874 121.300 -0.751 0.000 2.148 8 W HA 0.260 4.915 4.660 -0.007 0.000 0.347 8 W C 0.442 176.831 176.519 -0.216 0.000 1.288 8 W CA -0.192 56.900 57.345 -0.422 0.000 1.252 8 W CB 0.438 29.447 29.460 -0.752 0.000 1.156 8 W HN 0.339 nan 8.180 nan 0.000 0.580 9 K N 4.579 125.181 120.400 0.335 0.000 2.502 9 K HA 0.215 4.532 4.320 -0.004 0.000 0.244 9 K C -0.579 176.026 176.600 0.009 0.000 1.249 9 K CA -0.009 56.416 56.287 0.230 0.000 1.193 9 K CB -0.927 31.785 32.500 0.354 0.000 1.674 9 K HN 0.467 nan 8.250 nan 0.000 0.302 10 I N -2.513 117.969 120.570 -0.146 0.000 3.195 10 I HA 0.384 4.551 4.170 -0.004 0.000 0.313 10 I C 0.350 176.392 176.117 -0.125 0.000 1.237 10 I CA -1.378 59.711 61.300 -0.352 0.000 0.963 10 I CB 1.783 39.378 38.000 -0.674 0.000 1.278 10 I HN 0.056 nan 8.210 nan 0.000 0.460 11 R N 1.815 122.176 120.500 -0.231 0.000 2.065 11 R HA 0.250 4.587 4.340 -0.004 0.000 0.224 11 R C 1.379 177.665 176.300 -0.023 0.000 1.161 11 R CA 1.568 57.582 56.100 -0.143 0.000 0.923 11 R CB -0.947 29.214 30.300 -0.232 0.000 0.822 11 R HN 1.028 nan 8.270 nan 0.000 0.437 12 G N 0.719 109.475 108.800 -0.073 0.000 2.594 12 G HA2 -0.356 3.601 3.960 -0.004 0.000 0.297 12 G HA3 -0.356 3.601 3.960 -0.004 0.000 0.297 12 G C 0.658 175.548 174.900 -0.017 0.000 1.273 12 G CA 0.514 45.636 45.100 0.037 0.000 0.974 12 G HN 0.303 nan 8.290 nan 0.000 0.552 13 L N 0.876 122.060 121.223 -0.064 0.000 2.395 13 L HA 0.219 4.556 4.340 -0.004 0.000 0.218 13 L C 3.164 179.810 176.870 -0.375 0.000 1.130 13 L CA 1.361 56.077 54.840 -0.207 0.000 0.826 13 L CB -0.463 41.477 42.059 -0.197 0.000 0.941 13 L HN 0.694 nan 8.230 nan 0.000 0.451 14 A N -0.786 121.658 122.820 -0.627 0.000 2.178 14 A HA -0.114 4.204 4.320 -0.004 0.000 0.211 14 A C 2.130 179.607 177.584 -0.179 0.000 1.157 14 A CA 0.455 52.187 52.037 -0.508 0.000 0.780 14 A CB -0.088 18.505 19.000 -0.679 0.000 0.828 14 A HN 0.314 nan 8.150 nan 0.000 0.476 15 Q N 0.576 120.324 119.800 -0.086 0.000 2.124 15 Q HA -0.071 4.267 4.340 -0.004 0.000 0.202 15 Q C -0.989 175.060 176.000 0.081 0.000 0.977 15 Q CA 2.190 58.016 55.803 0.039 0.000 0.850 15 Q CB -0.870 27.901 28.738 0.053 0.000 0.901 15 Q HN 0.446 nan 8.270 nan 0.000 0.429 16 P HA -0.051 nan 4.420 nan 0.000 0.222 16 P C 0.625 177.936 177.300 0.019 0.000 1.153 16 P CA 1.039 64.214 63.100 0.125 0.000 0.798 16 P CB 0.045 31.826 31.700 0.134 0.000 0.796 17 I N -0.773 119.758 120.570 -0.066 0.000 2.202 17 I HA -0.224 3.944 4.170 -0.004 0.000 0.242 17 I C 2.449 178.405 176.117 -0.268 0.000 1.091 17 I CA 1.466 62.677 61.300 -0.148 0.000 1.368 17 I CB -0.409 37.491 38.000 -0.167 0.000 1.058 17 I HN -0.144 nan 8.210 nan 0.000 0.410 18 R N 0.649 121.010 120.500 -0.232 0.000 2.081 18 R HA -0.122 4.215 4.340 -0.004 0.000 0.235 18 R C 2.345 178.349 176.300 -0.494 0.000 1.131 18 R CA 1.262 57.144 56.100 -0.363 0.000 0.960 18 R CB -0.520 29.784 30.300 0.007 0.000 0.856 18 R HN 0.307 nan 8.270 nan 0.000 0.436 19 L N 0.496 121.554 121.223 -0.275 0.000 2.012 19 L HA -0.233 4.104 4.340 -0.004 0.000 0.210 19 L C 2.448 178.804 176.870 -0.856 0.000 1.073 19 L CA 0.908 55.485 54.840 -0.438 0.000 0.748 19 L CB -0.543 41.400 42.059 -0.193 0.000 0.891 19 L HN 0.183 nan 8.230 nan 0.000 0.431 20 L N -0.151 120.634 121.223 -0.730 0.000 1.989 20 L HA -0.229 4.108 4.340 -0.004 0.000 0.211 20 L C 2.373 178.996 176.870 -0.411 0.000 1.071 20 L CA 1.792 56.280 54.840 -0.585 0.000 0.749 20 L CB -0.487 41.471 42.059 -0.167 0.000 0.890 20 L HN 0.089 nan 8.230 nan 0.000 0.431 21 L N -0.687 120.275 121.223 -0.435 0.000 2.042 21 L HA -0.206 4.132 4.340 -0.004 0.000 0.210 21 L C 2.672 179.353 176.870 -0.316 0.000 1.076 21 L CA 1.286 55.886 54.840 -0.400 0.000 0.749 21 L CB -0.748 40.891 42.059 -0.701 0.000 0.893 21 L HN 0.332 nan 8.230 nan 0.000 0.432 22 E N -0.604 119.351 120.200 -0.408 0.000 2.051 22 E HA -0.257 4.090 4.350 -0.004 0.000 0.192 22 E C 2.015 178.482 176.600 -0.221 0.000 0.991 22 E CA 1.447 57.656 56.400 -0.319 0.000 0.799 22 E CB -0.413 28.931 29.700 -0.593 0.000 0.748 22 E HN 0.506 nan 8.360 nan 0.000 0.449 23 Y N 1.998 122.054 120.300 -0.406 0.000 2.128 23 Y HA -0.232 4.315 4.550 -0.005 0.000 0.284 23 Y C 2.280 178.065 175.900 -0.192 0.000 1.154 23 Y CA 1.983 59.919 58.100 -0.274 0.000 1.149 23 Y CB -0.327 37.937 38.460 -0.327 0.000 0.976 23 Y HN -0.064 nan 8.280 nan 0.000 0.505 24 V N -1.698 117.956 119.914 -0.433 0.000 3.141 24 V HA 0.256 4.373 4.120 -0.004 0.000 0.265 24 V C 1.577 177.468 176.094 -0.338 0.000 1.126 24 V CA 1.034 63.006 62.300 -0.547 0.000 1.141 24 V CB -0.963 30.423 31.823 -0.727 0.000 0.743 24 V HN 0.834 nan 8.190 nan 0.000 0.492 25 G N 0.183 108.840 108.800 -0.238 0.000 2.165 25 G HA2 -0.181 3.777 3.960 -0.004 0.000 0.226 25 G HA3 -0.181 3.777 3.960 -0.004 0.000 0.226 25 G C -0.469 174.403 174.900 -0.046 0.000 1.035 25 G CA 0.110 45.134 45.100 -0.127 0.000 0.744 25 G HN 0.604 nan 8.290 nan 0.000 0.501 26 D N 0.611 120.997 120.400 -0.023 0.000 2.210 26 D HA 0.575 5.212 4.640 -0.004 0.000 0.249 26 D C 0.605 176.991 176.300 0.143 0.000 1.062 26 D CA 0.002 54.041 54.000 0.064 0.000 0.891 26 D CB 1.365 42.217 40.800 0.087 0.000 1.186 26 D HN 0.105 nan 8.370 nan 0.000 0.432 27 S N 1.364 117.138 115.700 0.123 0.000 2.549 27 S HA 0.408 4.876 4.470 -0.004 0.000 0.279 27 S C -0.407 174.326 174.600 0.222 0.000 1.321 27 S CA -0.307 57.964 58.200 0.117 0.000 1.054 27 S CB 0.050 63.278 63.200 0.048 0.000 0.899 27 S HN 0.438 nan 8.310 nan 0.000 0.497 28 Y N -0.449 119.843 120.300 -0.014 0.000 2.638 28 Y HA 0.795 5.343 4.550 -0.004 0.000 0.335 28 Y C -1.000 174.878 175.900 -0.038 0.000 1.155 28 Y CA -1.295 56.793 58.100 -0.021 0.000 1.046 28 Y CB 1.010 39.471 38.460 0.002 0.000 1.303 28 Y HN 0.277 nan 8.280 nan 0.000 0.460 29 E N 0.988 121.146 120.200 -0.070 0.000 2.312 29 E HA 0.388 4.735 4.350 -0.004 0.000 0.267 29 E C -1.496 175.065 176.600 -0.064 0.000 0.894 29 E CA -0.940 55.371 56.400 -0.148 0.000 0.773 29 E CB 2.407 32.028 29.700 -0.131 0.000 1.241 29 E HN 0.764 nan 8.360 nan 0.000 0.432 30 E N 0.910 121.096 120.200 -0.024 0.000 2.183 30 E HA 0.330 4.677 4.350 -0.004 0.000 0.271 30 E C -0.666 175.991 176.600 0.096 0.000 0.919 30 E CA -0.472 55.950 56.400 0.037 0.000 0.781 30 E CB 1.567 31.337 29.700 0.116 0.000 1.140 30 E HN 0.363 nan 8.360 nan 0.000 0.402 31 H N 1.038 120.067 119.070 -0.069 0.000 2.741 31 H HA 0.235 4.789 4.556 -0.003 0.000 0.282 31 H C -0.615 174.569 175.328 -0.240 0.000 1.122 31 H CA -0.532 55.430 56.048 -0.143 0.000 1.293 31 H CB 1.002 30.723 29.762 -0.070 0.000 1.415 31 H HN 0.202 nan 8.280 nan 0.000 0.472 32 S N 3.274 118.910 115.700 -0.106 0.000 2.457 32 S HA 0.190 4.657 4.470 -0.004 0.000 0.289 32 S C -0.719 173.753 174.600 -0.214 0.000 1.163 32 S CA -0.633 57.523 58.200 -0.073 0.000 1.078 32 S CB 0.286 63.512 63.200 0.042 0.000 0.987 32 S HN 0.403 nan 8.310 nan 0.000 0.482 33 Y N 1.841 122.155 120.300 0.024 0.000 2.367 33 Y HA 0.474 5.021 4.550 -0.004 0.000 0.342 33 Y C 1.134 177.268 175.900 0.390 0.000 0.979 33 Y CA -0.460 57.715 58.100 0.126 0.000 1.161 33 Y CB 0.627 39.009 38.460 -0.130 0.000 1.155 33 Y HN 0.751 nan 8.280 nan 0.000 0.503 34 G N 2.163 111.173 108.800 0.350 0.000 2.588 34 G HA2 0.118 4.075 3.960 -0.004 0.000 0.281 34 G HA3 0.118 4.075 3.960 -0.004 0.000 0.281 34 G C 0.846 175.647 174.900 -0.164 0.000 1.236 34 G CA -0.682 44.535 45.100 0.195 0.000 0.969 34 G HN 0.780 nan 8.290 nan 0.000 0.504 35 R N -1.483 118.467 120.500 -0.917 0.000 2.152 35 R HA -0.079 4.259 4.340 -0.004 0.000 0.232 35 R C 1.285 177.209 176.300 -0.626 0.000 1.117 35 R CA 1.373 56.505 56.100 -1.614 0.000 0.981 35 R CB -0.360 28.896 30.300 -1.739 0.000 0.870 35 R HN 0.390 nan 8.270 nan 0.000 0.451 36 C N 0.946 120.056 119.300 -0.317 0.000 2.688 36 C HA 0.232 4.689 4.460 -0.004 0.000 0.297 36 C C 0.012 175.007 174.990 0.009 0.000 1.308 36 C CA -0.554 58.382 59.018 -0.137 0.000 1.726 36 C CB -0.304 27.368 27.740 -0.112 0.000 1.982 36 C HN 0.365 nan 8.230 nan 0.000 0.604 37 D N 0.620 121.093 120.400 0.122 0.000 2.424 37 D HA 0.115 4.752 4.640 -0.004 0.000 0.220 37 D C 1.907 178.457 176.300 0.417 0.000 1.150 37 D CA 0.276 54.446 54.000 0.284 0.000 0.831 37 D CB 0.087 41.118 40.800 0.385 0.000 0.981 37 D HN 0.479 nan 8.370 nan 0.000 0.500 38 G N 1.365 110.365 108.800 0.333 0.000 2.513 38 G HA2 -0.337 3.621 3.960 -0.004 0.000 0.219 38 G HA3 -0.337 3.621 3.960 -0.004 0.000 0.219 38 G C 1.573 176.659 174.900 0.311 0.000 1.160 38 G CA 0.898 46.227 45.100 0.381 0.000 0.767 38 G HN 0.238 nan 8.290 nan 0.000 0.571 39 E N 0.359 120.673 120.200 0.190 0.000 2.216 39 E HA 0.043 4.391 4.350 -0.004 0.000 0.192 39 E C 2.276 178.950 176.600 0.122 0.000 0.988 39 E CA 0.907 57.377 56.400 0.118 0.000 0.834 39 E CB -0.241 29.502 29.700 0.071 0.000 0.772 39 E HN 0.456 nan 8.360 nan 0.000 0.479 40 K N -0.283 120.237 120.400 0.199 0.000 2.097 40 K HA -0.125 4.192 4.320 -0.004 0.000 0.205 40 K C 1.965 178.727 176.600 0.271 0.000 1.050 40 K CA 1.446 57.874 56.287 0.235 0.000 0.938 40 K CB -0.427 32.268 32.500 0.325 0.000 0.718 40 K HN 0.377 nan 8.250 nan 0.000 0.442 41 W N 1.103 122.417 121.300 0.023 0.000 2.407 41 W HA -0.201 4.455 4.660 -0.006 0.000 0.305 41 W C 1.362 177.785 176.519 -0.160 0.000 1.196 41 W CA 0.690 57.821 57.345 -0.356 0.000 1.311 41 W CB -0.059 28.932 29.460 -0.781 0.000 1.135 41 W HN 0.101 nan 8.180 nan 0.000 0.514 42 Q N 1.044 120.629 119.800 -0.358 0.000 2.173 42 Q HA -0.231 4.107 4.340 -0.004 0.000 0.208 42 Q C 1.654 177.450 176.000 -0.339 0.000 0.989 42 Q CA 1.790 57.346 55.803 -0.410 0.000 0.872 42 Q CB -1.051 27.615 28.738 -0.119 0.000 0.909 42 Q HN 0.448 nan 8.270 nan 0.000 0.420 43 N N 0.774 119.363 118.700 -0.186 0.000 2.142 43 N HA -0.109 4.628 4.740 -0.004 0.000 0.186 43 N C 1.128 176.539 175.510 -0.165 0.000 1.023 43 N CA 1.159 54.136 53.050 -0.121 0.000 0.852 43 N CB -0.178 38.292 38.487 -0.029 0.000 0.998 43 N HN 0.246 nan 8.380 nan 0.000 0.424 44 D N 0.408 120.685 120.400 -0.205 0.000 2.289 44 D HA -0.044 4.594 4.640 -0.004 0.000 0.207 44 D C 1.756 177.795 176.300 -0.435 0.000 0.966 44 D CA 0.391 54.287 54.000 -0.174 0.000 0.868 44 D CB 0.016 40.873 40.800 0.095 0.000 0.943 44 D HN 0.291 nan 8.370 nan 0.000 0.514 45 K N 0.344 120.189 120.400 -0.925 0.000 2.059 45 K HA -0.197 4.121 4.320 -0.004 0.000 0.212 45 K C 1.351 177.452 176.600 -0.831 0.000 1.050 45 K CA 1.335 56.802 56.287 -1.367 0.000 0.927 45 K CB 0.014 31.528 32.500 -1.644 0.000 0.714 45 K HN 0.246 nan 8.250 nan 0.000 0.447 46 H N -0.715 118.146 119.070 -0.347 0.000 2.539 46 H HA 0.107 4.660 4.556 -0.004 0.000 0.269 46 H C 0.215 175.448 175.328 -0.159 0.000 0.980 46 H CA 0.436 56.359 56.048 -0.208 0.000 1.152 46 H CB 0.102 29.763 29.762 -0.167 0.000 1.407 46 H HN 0.376 nan 8.280 nan 0.000 0.564 47 N N 0.597 119.230 118.700 -0.111 0.000 2.321 47 N HA 0.158 4.895 4.740 -0.004 0.000 0.242 47 N C 0.418 175.870 175.510 -0.097 0.000 1.141 47 N CA -0.020 52.982 53.050 -0.079 0.000 0.864 47 N CB 0.721 39.169 38.487 -0.065 0.000 1.100 47 N HN 0.125 nan 8.380 nan 0.000 0.510 48 L N -0.874 120.265 121.223 -0.140 0.000 3.135 48 L HA 0.331 4.668 4.340 -0.004 0.000 0.279 48 L C 1.111 177.895 176.870 -0.144 0.000 1.200 48 L CA -0.143 54.593 54.840 -0.173 0.000 1.016 48 L CB 0.742 42.598 42.059 -0.337 0.000 1.391 48 L HN 0.194 nan 8.230 nan 0.000 0.588 49 G N 0.890 109.630 108.800 -0.100 0.000 2.148 49 G HA2 -0.277 3.680 3.960 -0.004 0.000 0.254 49 G HA3 -0.277 3.680 3.960 -0.004 0.000 0.254 49 G C 0.235 175.085 174.900 -0.083 0.000 0.981 49 G CA -0.061 44.995 45.100 -0.073 0.000 0.670 49 G HN 0.221 nan 8.290 nan 0.000 0.528 50 L N 0.238 121.400 121.223 -0.102 0.000 2.367 50 L HA 0.305 4.642 4.340 -0.004 0.000 0.275 50 L C 1.649 178.493 176.870 -0.042 0.000 1.129 50 L CA -0.326 54.463 54.840 -0.085 0.000 0.839 50 L CB 0.687 42.695 42.059 -0.084 0.000 1.133 50 L HN 0.249 nan 8.230 nan 0.000 0.453 51 E N 3.320 123.498 120.200 -0.038 0.000 2.150 51 E HA -0.048 4.300 4.350 -0.004 0.000 0.193 51 E C -0.004 176.600 176.600 0.007 0.000 0.985 51 E CA 0.993 57.385 56.400 -0.014 0.000 0.814 51 E CB 0.118 29.807 29.700 -0.019 0.000 0.752 51 E HN 0.491 nan 8.360 nan 0.000 0.466 52 L N 1.428 122.656 121.223 0.009 0.000 2.529 52 L HA 0.342 4.679 4.340 -0.004 0.000 0.246 52 L C -2.543 174.355 176.870 0.047 0.000 1.394 52 L CA -1.980 52.879 54.840 0.032 0.000 0.906 52 L CB 1.195 43.272 42.059 0.030 0.000 1.170 52 L HN -0.228 nan 8.230 nan 0.000 0.501 53 P HA 0.082 nan 4.420 nan 0.000 0.264 53 P C -0.458 176.943 177.300 0.170 0.000 1.183 53 P CA 0.465 63.599 63.100 0.056 0.000 0.763 53 P CB 0.550 32.164 31.700 -0.143 0.000 0.807 54 N N 1.532 120.410 118.700 0.297 0.000 3.501 54 N HA 0.344 5.082 4.740 -0.004 0.000 0.235 54 N C -2.016 173.548 175.510 0.090 0.000 1.442 54 N CA -0.469 52.726 53.050 0.241 0.000 0.872 54 N CB 0.704 39.270 38.487 0.132 0.000 1.414 54 N HN 0.105 nan 8.380 nan 0.000 0.485 55 L N 1.970 123.122 121.223 -0.119 0.000 2.365 55 L HA 0.607 4.945 4.340 -0.004 0.000 0.273 55 L C -1.977 174.924 176.870 0.053 0.000 1.000 55 L CA -1.516 53.180 54.840 -0.239 0.000 0.819 55 L CB 2.363 43.973 42.059 -0.749 0.000 1.284 55 L HN 0.437 nan 8.230 nan 0.000 0.418 56 P HA 0.193 nan 4.420 nan 0.000 0.274 56 P C -1.699 175.587 177.300 -0.022 0.000 1.246 56 P CA -0.152 62.902 63.100 -0.076 0.000 0.795 56 P CB 0.784 32.314 31.700 -0.284 0.000 1.006 57 Y N -1.212 119.076 120.300 -0.019 0.000 2.602 57 Y HA 0.732 5.279 4.550 -0.005 0.000 0.342 57 Y C -1.565 174.384 175.900 0.080 0.000 1.029 57 Y CA -1.744 56.367 58.100 0.018 0.000 1.080 57 Y CB 1.289 39.770 38.460 0.035 0.000 1.284 57 Y HN 0.403 nan 8.280 nan 0.000 0.485 58 Y N 1.221 121.621 120.300 0.166 0.000 2.421 58 Y HA 0.650 5.197 4.550 -0.004 0.000 0.339 58 Y C -1.612 174.330 175.900 0.071 0.000 0.996 58 Y CA -1.175 56.963 58.100 0.064 0.000 1.046 58 Y CB 1.881 40.333 38.460 -0.013 0.000 1.226 58 Y HN 0.760 nan 8.280 nan 0.000 0.445 59 K N 4.451 124.684 120.400 -0.278 0.000 2.482 59 K HA 0.314 4.631 4.320 -0.004 0.000 0.251 59 K C -2.091 174.326 176.600 -0.305 0.000 0.936 59 K CA -0.944 55.227 56.287 -0.193 0.000 0.791 59 K CB 1.883 34.360 32.500 -0.039 0.000 1.213 59 K HN 0.577 nan 8.250 nan 0.000 0.428 60 D N 2.234 122.576 120.400 -0.098 0.000 2.386 60 D HA 0.360 4.997 4.640 -0.004 0.000 0.247 60 D C 0.474 176.832 176.300 0.098 0.000 1.336 60 D CA 0.656 54.658 54.000 0.003 0.000 0.976 60 D CB 1.008 41.896 40.800 0.146 0.000 1.257 60 D HN 0.708 nan 8.370 nan 0.000 0.570 61 G N 4.525 113.352 108.800 0.045 0.000 2.536 61 G HA2 -0.346 3.611 3.960 -0.004 0.000 0.280 61 G HA3 -0.346 3.611 3.960 -0.004 0.000 0.280 61 G C 0.729 175.665 174.900 0.060 0.000 1.152 61 G CA 0.259 45.393 45.100 0.057 0.000 0.970 61 G HN 0.562 nan 8.290 nan 0.000 0.549 62 N N 0.077 118.828 118.700 0.084 0.000 2.270 62 N HA 0.341 5.079 4.740 -0.004 0.000 0.198 62 N C 0.141 175.725 175.510 0.123 0.000 1.117 62 N CA -0.107 52.987 53.050 0.073 0.000 0.845 62 N CB 0.328 38.853 38.487 0.065 0.000 0.980 62 N HN 0.349 nan 8.380 nan 0.000 0.486 63 F N 2.269 122.209 119.950 -0.016 0.000 2.394 63 F HA 0.421 4.946 4.527 -0.004 0.000 0.340 63 F C 0.069 175.856 175.800 -0.022 0.000 1.105 63 F CA -0.896 57.088 58.000 -0.027 0.000 1.124 63 F CB 0.775 39.754 39.000 -0.036 0.000 1.145 63 F HN -0.173 nan 8.300 nan 0.000 0.505 64 S N 6.370 121.641 115.700 -0.716 0.000 2.564 64 S HA 0.857 5.324 4.470 -0.004 0.000 0.274 64 S C -1.597 172.598 174.600 -0.675 0.000 1.124 64 S CA -0.913 56.951 58.200 -0.560 0.000 0.869 64 S CB 1.817 64.876 63.200 -0.235 0.000 1.105 64 S HN 0.785 nan 8.310 nan 0.000 0.472 65 L N 1.400 122.402 121.223 -0.367 0.000 2.424 65 L HA 0.775 5.112 4.340 -0.004 0.000 0.258 65 L C -0.158 176.690 176.870 -0.036 0.000 0.995 65 L CA -0.654 54.043 54.840 -0.238 0.000 0.821 65 L CB 2.811 44.730 42.059 -0.234 0.000 1.383 65 L HN 1.110 nan 8.230 nan 0.000 0.410 66 T N -1.919 112.626 114.554 -0.015 0.000 2.773 66 T HA 0.654 5.001 4.350 -0.004 0.000 0.278 66 T C -1.224 173.482 174.700 0.010 0.000 1.011 66 T CA -0.745 61.378 62.100 0.039 0.000 1.014 66 T CB 1.902 70.811 68.868 0.068 0.000 1.293 66 T HN 0.439 nan 8.240 nan 0.000 0.554 67 Q N 0.265 120.074 119.800 0.015 0.000 2.344 67 Q HA -0.116 4.221 4.340 -0.004 0.000 0.269 67 Q C 1.197 177.186 176.000 -0.019 0.000 1.142 67 Q CA 0.657 56.463 55.803 0.005 0.000 0.604 67 Q CB -1.645 27.100 28.738 0.011 0.000 0.724 67 Q HN 1.218 nan 8.270 nan 0.000 0.319 68 S N 1.137 116.813 115.700 -0.039 0.000 2.380 68 S HA -0.244 4.223 4.470 -0.004 0.000 0.229 68 S C 1.533 176.109 174.600 -0.039 0.000 1.043 68 S CA 1.626 59.781 58.200 -0.074 0.000 1.038 68 S CB -0.047 63.090 63.200 -0.105 0.000 0.872 68 S HN 0.549 nan 8.310 nan 0.000 0.456 69 L N 1.897 123.115 121.223 -0.009 0.000 2.156 69 L HA 0.283 4.621 4.340 -0.004 0.000 0.208 69 L C 2.633 179.510 176.870 0.012 0.000 1.095 69 L CA 1.472 56.323 54.840 0.019 0.000 0.770 69 L CB -1.179 40.900 42.059 0.033 0.000 0.914 69 L HN 0.373 nan 8.230 nan 0.000 0.439 70 A N -0.566 122.257 122.820 0.005 0.000 1.968 70 A HA -0.099 4.218 4.320 -0.004 0.000 0.217 70 A C 2.227 179.814 177.584 0.004 0.000 1.169 70 A CA 1.735 53.780 52.037 0.013 0.000 0.638 70 A CB -0.679 18.329 19.000 0.013 0.000 0.812 70 A HN 0.480 nan 8.150 nan 0.000 0.446 71 I N -1.027 119.518 120.570 -0.042 0.000 2.233 71 I HA -0.178 3.990 4.170 -0.004 0.000 0.243 71 I C 2.311 178.363 176.117 -0.107 0.000 1.093 71 I CA 0.624 61.855 61.300 -0.114 0.000 1.380 71 I CB -0.259 37.663 38.000 -0.131 0.000 1.067 71 I HN 0.237 nan 8.210 nan 0.000 0.413 72 L N 0.973 122.151 121.223 -0.075 0.000 2.043 72 L HA -0.227 4.111 4.340 -0.004 0.000 0.212 72 L C 2.588 179.375 176.870 -0.140 0.000 1.075 72 L CA 1.909 56.712 54.840 -0.062 0.000 0.752 72 L CB -0.835 41.243 42.059 0.030 0.000 0.891 72 L HN 0.144 nan 8.230 nan 0.000 0.432 73 R N -2.665 117.764 120.500 -0.118 0.000 2.115 73 R HA -0.193 4.145 4.340 -0.004 0.000 0.226 73 R C 2.179 178.417 176.300 -0.103 0.000 1.100 73 R CA 1.242 57.230 56.100 -0.186 0.000 0.980 73 R CB -0.428 29.828 30.300 -0.074 0.000 0.875 73 R HN 0.364 nan 8.270 nan 0.000 0.445 74 Y N 1.530 121.748 120.300 -0.136 0.000 2.133 74 Y HA -0.167 4.380 4.550 -0.005 0.000 0.287 74 Y C 1.882 177.711 175.900 -0.117 0.000 1.134 74 Y CA 1.351 59.391 58.100 -0.100 0.000 1.133 74 Y CB -0.308 38.103 38.460 -0.081 0.000 0.987 74 Y HN -0.115 nan 8.280 nan 0.000 0.502 75 I N 0.327 120.765 120.570 -0.219 0.000 2.163 75 I HA -0.348 3.819 4.170 -0.004 0.000 0.243 75 I C 2.694 178.770 176.117 -0.068 0.000 1.085 75 I CA 1.403 62.590 61.300 -0.188 0.000 1.347 75 I CB -0.874 37.058 38.000 -0.113 0.000 1.044 75 I HN 0.321 nan 8.210 nan 0.000 0.408 76 A N 0.275 123.007 122.820 -0.146 0.000 1.908 76 A HA -0.294 4.023 4.320 -0.004 0.000 0.218 76 A C 2.100 179.625 177.584 -0.099 0.000 1.181 76 A CA 2.231 54.189 52.037 -0.133 0.000 0.627 76 A CB -0.655 18.023 19.000 -0.536 0.000 0.818 76 A HN 0.457 nan 8.150 nan 0.000 0.445 77 D N -0.163 120.128 120.400 -0.182 0.000 2.097 77 D HA -0.146 4.491 4.640 -0.004 0.000 0.195 77 D C 1.627 177.803 176.300 -0.207 0.000 0.989 77 D CA 1.199 55.103 54.000 -0.161 0.000 0.827 77 D CB -0.132 40.572 40.800 -0.159 0.000 0.966 77 D HN 0.189 nan 8.370 nan 0.000 0.456 78 K N -0.171 120.023 120.400 -0.344 0.000 2.360 78 K HA -0.136 4.182 4.320 -0.004 0.000 0.201 78 K C 0.992 177.266 176.600 -0.544 0.000 1.046 78 K CA 0.792 56.806 56.287 -0.456 0.000 0.945 78 K CB -0.475 31.670 32.500 -0.592 0.000 0.750 78 K HN 0.464 nan 8.250 nan 0.000 0.464 79 H N 0.231 119.224 119.070 -0.128 0.000 2.487 79 H HA 0.209 4.763 4.556 -0.004 0.000 0.290 79 H C -0.339 174.974 175.328 -0.026 0.000 1.081 79 H CA -0.452 55.560 56.048 -0.060 0.000 1.116 79 H CB 0.071 29.818 29.762 -0.025 0.000 1.560 79 H HN 0.076 nan 8.280 nan 0.000 0.548 80 N N 0.448 119.146 118.700 -0.003 0.000 2.735 80 N HA -0.203 4.534 4.740 -0.004 0.000 0.248 80 N C 0.131 175.685 175.510 0.073 0.000 1.083 80 N CA 0.900 53.962 53.050 0.020 0.000 0.703 80 N CB -1.259 37.237 38.487 0.015 0.000 1.005 80 N HN 0.548 nan 8.380 nan 0.000 0.550 81 M N -0.302 119.350 119.600 0.085 0.000 2.356 81 M HA 0.241 4.718 4.480 -0.004 0.000 0.262 81 M C 1.485 177.883 176.300 0.162 0.000 1.097 81 M CA 0.147 55.538 55.300 0.152 0.000 0.991 81 M CB 0.236 32.961 32.600 0.209 0.000 1.450 81 M HN 0.297 nan 8.290 nan 0.000 0.495 82 I N -2.764 117.851 120.570 0.076 0.000 3.976 82 I HA 0.588 4.755 4.170 -0.004 0.000 0.337 82 I C 0.573 176.722 176.117 0.053 0.000 1.359 82 I CA -0.321 61.018 61.300 0.065 0.000 1.098 82 I CB -0.099 37.898 38.000 -0.005 0.000 1.027 82 I HN 0.202 nan 8.210 nan 0.000 0.394 83 G N 1.965 110.811 108.800 0.076 0.000 2.612 83 G HA2 -0.206 3.752 3.960 -0.004 0.000 0.686 83 G HA3 -0.206 3.752 3.960 -0.004 0.000 0.686 83 G C -0.613 174.320 174.900 0.055 0.000 1.274 83 G CA -0.102 45.043 45.100 0.075 0.000 0.849 83 G HN 0.420 nan 8.290 nan 0.000 0.595 84 N N -1.059 117.676 118.700 0.058 0.000 2.118 84 N HA 0.351 5.088 4.740 -0.004 0.000 0.226 84 N C 0.349 175.879 175.510 0.033 0.000 1.305 84 N CA 0.538 53.612 53.050 0.040 0.000 0.890 84 N CB 1.424 39.936 38.487 0.042 0.000 1.118 84 N HN 0.994 nan 8.380 nan 0.000 0.511 85 T N -3.659 110.916 114.554 0.036 0.000 2.887 85 T HA 0.405 4.753 4.350 -0.004 0.000 0.292 85 T C -2.402 172.312 174.700 0.023 0.000 1.087 85 T CA -1.868 60.248 62.100 0.028 0.000 1.009 85 T CB 2.271 71.158 68.868 0.031 0.000 1.203 85 T HN -0.364 nan 8.240 nan 0.000 0.518 86 P HA -0.052 nan 4.420 nan 0.000 0.215 86 P C 1.698 179.006 177.300 0.013 0.000 1.153 86 P CA 0.522 63.630 63.100 0.013 0.000 0.853 86 P CB -0.038 31.669 31.700 0.011 0.000 0.788 87 V N -0.255 119.670 119.914 0.018 0.000 2.358 87 V HA -0.222 3.896 4.120 -0.004 0.000 0.246 87 V C 2.446 178.552 176.094 0.021 0.000 1.047 87 V CA 1.788 64.099 62.300 0.020 0.000 1.035 87 V CB -0.932 30.907 31.823 0.026 0.000 0.658 87 V HN 0.184 nan 8.190 nan 0.000 0.452 88 E N -0.044 120.176 120.200 0.034 0.000 2.072 88 E HA -0.220 4.127 4.350 -0.004 0.000 0.191 88 E C 2.482 179.065 176.600 -0.028 0.000 0.985 88 E CA 1.088 57.508 56.400 0.033 0.000 0.801 88 E CB -0.026 29.728 29.700 0.090 0.000 0.750 88 E HN 0.483 nan 8.360 nan 0.000 0.452 89 R N -0.127 120.370 120.500 -0.005 0.000 2.091 89 R HA -0.141 4.196 4.340 -0.004 0.000 0.238 89 R C 2.328 178.612 176.300 -0.026 0.000 1.136 89 R CA 1.234 57.326 56.100 -0.013 0.000 0.959 89 R CB -0.256 30.046 30.300 0.004 0.000 0.856 89 R HN 0.152 nan 8.270 nan 0.000 0.437 90 A N 1.115 123.923 122.820 -0.019 0.000 1.968 90 A HA -0.156 4.162 4.320 -0.004 0.000 0.217 90 A C 2.030 179.591 177.584 -0.038 0.000 1.169 90 A CA 1.200 53.225 52.037 -0.020 0.000 0.638 90 A CB -0.254 18.740 19.000 -0.010 0.000 0.812 90 A HN 0.217 nan 8.150 nan 0.000 0.446 91 K N -0.060 120.312 120.400 -0.047 0.000 2.057 91 K HA -0.084 4.233 4.320 -0.004 0.000 0.207 91 K C 1.727 178.256 176.600 -0.119 0.000 1.049 91 K CA 1.627 57.877 56.287 -0.062 0.000 0.931 91 K CB -0.318 32.166 32.500 -0.027 0.000 0.714 91 K HN 0.476 nan 8.250 nan 0.000 0.440 92 I N 0.687 121.149 120.570 -0.180 0.000 2.226 92 I HA -0.253 3.915 4.170 -0.004 0.000 0.245 92 I C 2.145 178.227 176.117 -0.059 0.000 1.100 92 I CA 1.094 62.296 61.300 -0.163 0.000 1.374 92 I CB -0.140 37.778 38.000 -0.137 0.000 1.057 92 I HN 0.155 nan 8.210 nan 0.000 0.413 93 S N 0.390 116.072 115.700 -0.031 0.000 2.402 93 S HA -0.175 4.293 4.470 -0.004 0.000 0.229 93 S C 1.962 176.545 174.600 -0.028 0.000 1.021 93 S CA 1.272 59.469 58.200 -0.006 0.000 0.974 93 S CB -0.242 62.958 63.200 -0.000 0.000 0.800 93 S HN 0.443 nan 8.310 nan 0.000 0.484 94 M N 1.075 120.642 119.600 -0.056 0.000 2.132 94 M HA -0.066 4.412 4.480 -0.004 0.000 0.263 94 M C 1.744 177.981 176.300 -0.105 0.000 1.065 94 M CA 1.629 56.881 55.300 -0.080 0.000 1.122 94 M CB -0.285 32.253 32.600 -0.103 0.000 1.365 94 M HN 0.240 nan 8.290 nan 0.000 0.411 95 I N 0.469 120.962 120.570 -0.129 0.000 2.226 95 I HA -0.278 3.890 4.170 -0.004 0.000 0.245 95 I C 2.119 178.213 176.117 -0.039 0.000 1.100 95 I CA 1.461 62.684 61.300 -0.129 0.000 1.374 95 I CB -0.533 37.381 38.000 -0.143 0.000 1.057 95 I HN 0.376 nan 8.210 nan 0.000 0.413 96 E N 0.874 121.045 120.200 -0.048 0.000 2.070 96 E HA -0.210 4.137 4.350 -0.004 0.000 0.197 96 E C 2.325 178.928 176.600 0.006 0.000 1.004 96 E CA 1.413 57.801 56.400 -0.020 0.000 0.805 96 E CB -0.428 29.291 29.700 0.032 0.000 0.744 96 E HN 0.610 nan 8.360 nan 0.000 0.451 97 G N 0.545 109.350 108.800 0.008 0.000 2.422 97 G HA2 -0.224 3.734 3.960 -0.004 0.000 0.218 97 G HA3 -0.224 3.734 3.960 -0.004 0.000 0.218 97 G C 1.565 176.494 174.900 0.048 0.000 1.146 97 G CA 0.724 45.835 45.100 0.020 0.000 0.769 97 G HN 0.386 nan 8.290 nan 0.000 0.547 98 G N 0.883 109.730 108.800 0.079 0.000 2.418 98 G HA2 -0.151 3.807 3.960 -0.004 0.000 0.217 98 G HA3 -0.151 3.807 3.960 -0.004 0.000 0.217 98 G C 1.764 176.832 174.900 0.280 0.000 1.158 98 G CA 0.702 45.951 45.100 0.248 0.000 0.771 98 G HN 0.429 nan 8.290 nan 0.000 0.545 99 L N 0.120 121.386 121.223 0.073 0.000 2.179 99 L HA 0.000 4.338 4.340 -0.004 0.000 0.208 99 L C 2.929 179.773 176.870 -0.044 0.000 1.096 99 L CA 0.083 54.832 54.840 -0.153 0.000 0.779 99 L CB -0.266 41.654 42.059 -0.231 0.000 0.922 99 L HN 0.078 nan 8.230 nan 0.000 0.443 100 V N -0.149 119.769 119.914 0.007 0.000 2.295 100 V HA -0.282 3.836 4.120 -0.004 0.000 0.246 100 V C 2.092 178.213 176.094 0.045 0.000 1.049 100 V CA 1.847 64.161 62.300 0.023 0.000 1.024 100 V CB -0.461 31.380 31.823 0.030 0.000 0.648 100 V HN 0.420 nan 8.190 nan 0.000 0.447 101 D N -0.125 120.316 120.400 0.069 0.000 2.123 101 D HA -0.171 4.466 4.640 -0.004 0.000 0.196 101 D C 1.944 178.310 176.300 0.110 0.000 0.992 101 D CA 1.197 55.253 54.000 0.093 0.000 0.833 101 D CB -0.301 40.566 40.800 0.111 0.000 0.954 101 D HN 0.341 nan 8.370 nan 0.000 0.455 102 L N 0.642 121.924 121.223 0.099 0.000 2.046 102 L HA -0.110 4.228 4.340 -0.004 0.000 0.208 102 L C 2.208 179.116 176.870 0.062 0.000 1.077 102 L CA 1.597 56.484 54.840 0.077 0.000 0.747 102 L CB -0.308 41.695 42.059 -0.093 0.000 0.896 102 L HN -0.178 nan 8.230 nan 0.000 0.432 103 R N -0.089 120.428 120.500 0.027 0.000 2.090 103 R HA 0.070 4.408 4.340 -0.004 0.000 0.228 103 R C 2.077 178.411 176.300 0.057 0.000 1.110 103 R CA 1.416 57.535 56.100 0.032 0.000 0.973 103 R CB -0.772 29.535 30.300 0.011 0.000 0.869 103 R HN 0.425 nan 8.270 nan 0.000 0.440 104 A N -0.446 122.414 122.820 0.067 0.000 2.067 104 A HA 0.056 4.374 4.320 -0.004 0.000 0.219 104 A C 2.228 179.865 177.584 0.089 0.000 1.158 104 A CA 1.321 53.404 52.037 0.077 0.000 0.661 104 A CB -1.039 18.005 19.000 0.074 0.000 0.801 104 A HN 0.498 nan 8.150 nan 0.000 0.452 105 G N -0.482 108.388 108.800 0.117 0.000 2.408 105 G HA2 -0.073 3.885 3.960 -0.004 0.000 0.217 105 G HA3 -0.073 3.885 3.960 -0.004 0.000 0.217 105 G C 1.466 176.374 174.900 0.014 0.000 1.150 105 G CA 1.175 46.371 45.100 0.160 0.000 0.776 105 G HN 0.292 nan 8.290 nan 0.000 0.542 106 V N 1.128 121.034 119.914 -0.014 0.000 2.270 106 V HA -0.176 3.942 4.120 -0.004 0.000 0.245 106 V C 3.097 179.175 176.094 -0.028 0.000 1.043 106 V CA 2.242 64.468 62.300 -0.124 0.000 1.014 106 V CB -0.695 31.128 31.823 0.000 0.000 0.645 106 V HN 0.360 nan 8.190 nan 0.000 0.447 107 S N 0.221 115.946 115.700 0.042 0.000 2.383 107 S HA -0.258 4.210 4.470 -0.004 0.000 0.229 107 S C 2.022 176.730 174.600 0.179 0.000 1.030 107 S CA 2.012 60.281 58.200 0.114 0.000 1.002 107 S CB -0.451 62.851 63.200 0.171 0.000 0.829 107 S HN 0.747 nan 8.310 nan 0.000 0.467 108 R N 1.835 122.408 120.500 0.122 0.000 2.189 108 R HA 0.075 4.413 4.340 -0.004 0.000 0.218 108 R C 2.024 178.406 176.300 0.137 0.000 1.074 108 R CA 1.365 57.547 56.100 0.136 0.000 0.991 108 R CB -0.601 29.760 30.300 0.100 0.000 0.883 108 R HN 0.621 nan 8.270 nan 0.000 0.457 109 I N -3.271 117.356 120.570 0.096 0.000 3.854 109 I HA 0.410 4.577 4.170 -0.004 0.000 0.312 109 I C 1.972 178.251 176.117 0.269 0.000 1.273 109 I CA 0.430 61.822 61.300 0.154 0.000 1.298 109 I CB 0.222 38.266 38.000 0.072 0.000 1.071 109 I HN 0.082 nan 8.210 nan 0.000 0.428 110 A N 0.926 123.818 122.820 0.120 0.000 2.066 110 A HA -0.059 4.259 4.320 -0.004 0.000 0.218 110 A C 1.827 179.312 177.584 -0.165 0.000 1.157 110 A CA 1.196 53.169 52.037 -0.106 0.000 0.670 110 A CB -0.911 17.917 19.000 -0.287 0.000 0.804 110 A HN 0.606 nan 8.150 nan 0.000 0.453 111 Y N 0.520 120.897 120.300 0.130 0.000 2.500 111 Y HA 0.060 4.607 4.550 -0.005 0.000 0.270 111 Y C 0.927 177.056 175.900 0.382 0.000 1.134 111 Y CA 0.018 58.202 58.100 0.141 0.000 1.293 111 Y CB 0.201 38.687 38.460 0.044 0.000 1.063 111 Y HN 0.341 nan 8.280 nan 0.000 0.534 112 Q N 1.488 121.554 119.800 0.445 0.000 2.327 112 Q HA 0.011 4.348 4.340 -0.004 0.000 0.254 112 Q C 0.564 176.594 176.000 0.049 0.000 0.952 112 Q CA 0.065 56.047 55.803 0.299 0.000 0.884 112 Q CB 0.835 29.677 28.738 0.173 0.000 1.224 112 Q HN 0.595 nan 8.270 nan 0.000 0.422 113 E N 0.611 120.603 120.200 -0.348 0.000 2.204 113 E HA -0.140 4.207 4.350 -0.004 0.000 0.194 113 E C 1.078 177.417 176.600 -0.435 0.000 0.989 113 E CA 1.467 57.200 56.400 -1.112 0.000 0.824 113 E CB -0.271 28.985 29.700 -0.739 0.000 0.756 113 E HN 0.718 nan 8.360 nan 0.000 0.477 114 T N -1.142 113.313 114.554 -0.165 0.000 3.439 114 T HA -0.015 4.333 4.350 -0.004 0.000 0.251 114 T C 1.089 175.777 174.700 -0.019 0.000 1.108 114 T CA -0.172 61.882 62.100 -0.075 0.000 0.982 114 T CB -0.649 68.193 68.868 -0.043 0.000 1.024 114 T HN 0.255 nan 8.240 nan 0.000 0.573 115 F N 2.959 122.852 119.950 -0.096 0.000 2.063 115 F HA -0.171 4.354 4.527 -0.003 0.000 0.298 115 F C 2.062 177.844 175.800 -0.029 0.000 1.109 115 F CA 1.697 59.683 58.000 -0.024 0.000 1.212 115 F CB -0.321 38.712 39.000 0.056 0.000 0.973 115 F HN 0.118 nan 8.300 nan 0.000 0.480 116 E N 0.313 120.398 120.200 -0.191 0.000 2.219 116 E HA -0.267 4.081 4.350 -0.004 0.000 0.198 116 E C 2.089 178.517 176.600 -0.287 0.000 0.998 116 E CA 1.641 57.861 56.400 -0.300 0.000 0.818 116 E CB -0.394 29.280 29.700 -0.043 0.000 0.741 116 E HN 0.633 nan 8.360 nan 0.000 0.477 117 Q N -0.057 119.626 119.800 -0.195 0.000 2.096 117 Q HA 0.053 4.390 4.340 -0.004 0.000 0.197 117 Q C 2.384 178.293 176.000 -0.152 0.000 0.964 117 Q CA 0.591 56.311 55.803 -0.138 0.000 0.838 117 Q CB -0.037 28.653 28.738 -0.080 0.000 0.906 117 Q HN 0.224 nan 8.270 nan 0.000 0.444 118 L N 0.636 121.755 121.223 -0.173 0.000 2.191 118 L HA -0.174 4.164 4.340 -0.004 0.000 0.212 118 L C 2.308 179.077 176.870 -0.169 0.000 1.103 118 L CA 1.073 55.837 54.840 -0.126 0.000 0.769 118 L CB -0.393 41.619 42.059 -0.078 0.000 0.908 118 L HN 0.187 nan 8.230 nan 0.000 0.438 119 K N 0.211 120.378 120.400 -0.389 0.000 2.211 119 K HA -0.154 4.164 4.320 -0.004 0.000 0.204 119 K C 1.896 178.434 176.600 -0.105 0.000 1.047 119 K CA 1.032 57.099 56.287 -0.366 0.000 0.935 119 K CB 0.102 32.181 32.500 -0.702 0.000 0.728 119 K HN 0.098 nan 8.250 nan 0.000 0.452 120 V N 1.780 121.629 119.914 -0.109 0.000 2.283 120 V HA -0.109 4.009 4.120 -0.004 0.000 0.243 120 V C -1.100 174.979 176.094 -0.024 0.000 1.039 120 V CA 1.688 63.951 62.300 -0.061 0.000 1.016 120 V CB -0.726 31.060 31.823 -0.062 0.000 0.650 120 V HN 0.377 nan 8.190 nan 0.000 0.449 121 P HA -0.171 nan 4.420 nan 0.000 0.222 121 P C 1.487 178.798 177.300 0.018 0.000 1.153 121 P CA 1.307 64.407 63.100 0.001 0.000 0.798 121 P CB -0.086 31.620 31.700 0.010 0.000 0.796 122 Y N 1.626 121.888 120.300 -0.063 0.000 2.097 122 Y HA -0.198 4.350 4.550 -0.004 0.000 0.282 122 Y C 2.320 178.196 175.900 -0.040 0.000 1.152 122 Y CA 1.650 59.721 58.100 -0.049 0.000 1.136 122 Y CB -1.179 37.238 38.460 -0.072 0.000 0.975 122 Y HN -0.253 nan 8.280 nan 0.000 0.498 123 L N -0.110 121.082 121.223 -0.051 0.000 2.201 123 L HA -0.226 4.111 4.340 -0.004 0.000 0.212 123 L C 2.385 179.185 176.870 -0.117 0.000 1.105 123 L CA 1.334 56.106 54.840 -0.113 0.000 0.775 123 L CB -0.541 41.509 42.059 -0.015 0.000 0.913 123 L HN 0.359 nan 8.230 nan 0.000 0.440 124 Q N -0.772 118.977 119.800 -0.084 0.000 2.167 124 Q HA -0.183 4.154 4.340 -0.004 0.000 0.202 124 Q C 2.117 178.070 176.000 -0.078 0.000 0.970 124 Q CA 1.019 56.784 55.803 -0.063 0.000 0.855 124 Q CB 0.102 28.816 28.738 -0.040 0.000 0.911 124 Q HN 0.404 nan 8.270 nan 0.000 0.438 125 Q N -0.058 119.669 119.800 -0.122 0.000 2.354 125 Q HA -0.005 4.333 4.340 -0.004 0.000 0.203 125 Q C 1.950 177.849 176.000 -0.169 0.000 0.933 125 Q CA 0.351 56.081 55.803 -0.121 0.000 0.901 125 Q CB 0.022 28.693 28.738 -0.111 0.000 1.007 125 Q HN 0.266 nan 8.270 nan 0.000 0.495 126 L N 1.697 122.748 121.223 -0.287 0.000 2.079 126 L HA -0.086 4.251 4.340 -0.004 0.000 0.210 126 L C -1.020 175.805 176.870 -0.074 0.000 1.081 126 L CA 1.886 56.559 54.840 -0.279 0.000 0.752 126 L CB -1.333 40.486 42.059 -0.401 0.000 0.896 126 L HN 0.060 nan 8.230 nan 0.000 0.433 127 P HA -0.167 nan 4.420 nan 0.000 0.216 127 P C 2.000 179.364 177.300 0.106 0.000 1.150 127 P CA 2.001 65.191 63.100 0.150 0.000 0.837 127 P CB -0.255 31.532 31.700 0.145 0.000 0.786 128 S N -1.851 113.868 115.700 0.032 0.000 2.382 128 S HA -0.148 4.319 4.470 -0.004 0.000 0.228 128 S C 1.930 176.510 174.600 -0.033 0.000 1.027 128 S CA 1.977 60.183 58.200 0.009 0.000 0.991 128 S CB -1.909 61.286 63.200 -0.008 0.000 0.823 128 S HN 0.089 nan 8.310 nan 0.000 0.469 129 T N 3.137 117.671 114.554 -0.033 0.000 2.708 129 T HA 0.110 4.457 4.350 -0.004 0.000 0.266 129 T C 1.754 176.481 174.700 0.046 0.000 1.037 129 T CA 1.547 63.652 62.100 0.008 0.000 1.146 129 T CB -0.554 68.341 68.868 0.045 0.000 0.865 129 T HN 0.333 nan 8.240 nan 0.000 0.435 130 L N 0.627 121.815 121.223 -0.059 0.000 2.083 130 L HA -0.094 4.244 4.340 -0.004 0.000 0.209 130 L C 2.830 179.334 176.870 -0.610 0.000 1.083 130 L CA 1.356 56.025 54.840 -0.285 0.000 0.752 130 L CB -0.554 41.254 42.059 -0.419 0.000 0.899 130 L HN 0.201 nan 8.230 nan 0.000 0.433 131 R N 0.551 120.767 120.500 -0.472 0.000 2.081 131 R HA -0.220 4.118 4.340 -0.004 0.000 0.235 131 R C 2.416 178.624 176.300 -0.153 0.000 1.131 131 R CA 1.707 57.649 56.100 -0.263 0.000 0.960 131 R CB -0.261 30.083 30.300 0.074 0.000 0.856 131 R HN 0.272 nan 8.270 nan 0.000 0.436 132 M N -0.429 119.072 119.600 -0.165 0.000 2.080 132 M HA -0.209 4.268 4.480 -0.004 0.000 0.260 132 M C 1.493 177.613 176.300 -0.300 0.000 1.068 132 M CA 1.979 57.130 55.300 -0.249 0.000 1.109 132 M CB -0.258 32.122 32.600 -0.367 0.000 1.342 132 M HN 0.277 nan 8.290 nan 0.000 0.405 133 W N -0.338 120.899 121.300 -0.105 0.000 2.381 133 W HA -0.146 4.512 4.660 -0.003 0.000 0.301 133 W C 2.969 179.493 176.519 0.009 0.000 1.205 133 W CA 1.311 58.621 57.345 -0.059 0.000 1.285 133 W CB -0.691 28.778 29.460 0.015 0.000 1.133 133 W HN 0.279 nan 8.180 nan 0.000 0.521 134 S N 0.232 116.001 115.700 0.114 0.000 2.370 134 S HA -0.268 4.200 4.470 -0.004 0.000 0.226 134 S C 1.749 176.403 174.600 0.090 0.000 1.033 134 S CA 1.853 60.104 58.200 0.085 0.000 1.011 134 S CB -0.298 62.893 63.200 -0.014 0.000 0.852 134 S HN 0.358 nan 8.310 nan 0.000 0.457 135 Q N -0.921 118.906 119.800 0.044 0.000 2.079 135 Q HA -0.074 4.264 4.340 -0.004 0.000 0.200 135 Q C 1.895 177.893 176.000 -0.003 0.000 0.974 135 Q CA 1.655 57.471 55.803 0.021 0.000 0.840 135 Q CB -0.297 28.440 28.738 -0.002 0.000 0.898 135 Q HN 0.693 nan 8.270 nan 0.000 0.430 136 F N 0.987 120.870 119.950 -0.113 0.000 2.146 136 F HA -0.191 4.333 4.527 -0.004 0.000 0.298 136 F C 1.890 177.660 175.800 -0.050 0.000 1.096 136 F CA 0.910 58.831 58.000 -0.132 0.000 1.275 136 F CB -0.122 38.704 39.000 -0.290 0.000 1.008 136 F HN 0.051 nan 8.300 nan 0.000 0.480 137 L N 0.442 121.692 121.223 0.045 0.000 2.056 137 L HA 0.149 4.487 4.340 -0.004 0.000 0.207 137 L C 1.815 178.649 176.870 -0.060 0.000 1.078 137 L CA 1.566 56.407 54.840 0.002 0.000 0.749 137 L CB -1.263 40.890 42.059 0.156 0.000 0.901 137 L HN 0.463 nan 8.230 nan 0.000 0.433 138 G N 0.521 109.309 108.800 -0.020 0.000 2.651 138 G HA2 -0.510 3.447 3.960 -0.004 0.000 0.315 138 G HA3 -0.510 3.447 3.960 -0.004 0.000 0.315 138 G C 0.639 175.541 174.900 0.003 0.000 1.258 138 G CA 0.670 45.757 45.100 -0.021 0.000 1.002 138 G HN 0.836 nan 8.290 nan 0.000 0.551 139 N N 0.772 119.460 118.700 -0.019 0.000 2.268 139 N HA 0.109 4.847 4.740 -0.004 0.000 0.204 139 N C 0.256 175.754 175.510 -0.020 0.000 1.124 139 N CA 0.190 53.236 53.050 -0.006 0.000 0.838 139 N CB -0.107 38.374 38.487 -0.009 0.000 0.994 139 N HN 0.650 nan 8.380 nan 0.000 0.489 140 N N 0.132 118.814 118.700 -0.031 0.000 2.525 140 N HA 0.080 4.817 4.740 -0.004 0.000 0.271 140 N C 0.330 175.809 175.510 -0.051 0.000 1.194 140 N CA -0.452 52.573 53.050 -0.041 0.000 0.964 140 N CB 1.257 39.716 38.487 -0.047 0.000 1.126 140 N HN 0.006 nan 8.380 nan 0.000 0.452 141 S N 0.528 116.133 115.700 -0.157 0.000 2.383 141 S HA -0.037 4.430 4.470 -0.004 0.000 0.227 141 S C -0.188 174.093 174.600 -0.532 0.000 1.026 141 S CA 1.219 59.161 58.200 -0.429 0.000 0.981 141 S CB -0.076 62.688 63.200 -0.726 0.000 0.818 141 S HN 0.470 nan 8.310 nan 0.000 0.472 142 Y N -1.400 118.998 120.300 0.165 0.000 2.634 142 Y HA 0.430 4.978 4.550 -0.004 0.000 0.340 142 Y C 0.804 176.798 175.900 0.157 0.000 1.058 142 Y CA -0.989 57.247 58.100 0.227 0.000 1.081 142 Y CB 0.977 39.489 38.460 0.088 0.000 1.295 142 Y HN -0.205 nan 8.280 nan 0.000 0.487 143 L N -0.027 121.401 121.223 0.340 0.000 2.093 143 L HA -0.092 4.245 4.340 -0.004 0.000 0.208 143 L C -0.029 177.015 176.870 0.290 0.000 1.085 143 L CA 1.378 56.368 54.840 0.249 0.000 0.755 143 L CB -0.070 42.082 42.059 0.154 0.000 0.904 143 L HN 0.613 nan 8.230 nan 0.000 0.435 144 H N -1.180 117.981 119.070 0.151 0.000 2.782 144 H HA 0.502 5.055 4.556 -0.004 0.000 0.347 144 H C 0.098 175.488 175.328 0.102 0.000 1.038 144 H CA -0.046 56.070 56.048 0.114 0.000 1.255 144 H CB 1.173 30.997 29.762 0.104 0.000 1.623 144 H HN 0.182 nan 8.280 nan 0.000 0.525 145 G N 2.084 110.629 108.800 -0.426 0.000 2.697 145 G HA2 -0.258 3.699 3.960 -0.004 0.000 0.240 145 G HA3 -0.258 3.699 3.960 -0.004 0.000 0.240 145 G C 0.723 175.622 174.900 -0.002 0.000 1.346 145 G CA 0.252 45.206 45.100 -0.242 0.000 0.887 145 G HN 1.315 nan 8.290 nan 0.000 0.569 146 S N -1.413 114.312 115.700 0.043 0.000 2.539 146 S HA 0.526 4.994 4.470 -0.004 0.000 0.221 146 S C 0.801 175.535 174.600 0.224 0.000 0.987 146 S CA 1.227 59.511 58.200 0.139 0.000 0.929 146 S CB 0.101 63.345 63.200 0.075 0.000 0.832 146 S HN 2.144 nan 8.310 nan 0.000 0.492 147 T N -1.314 113.267 114.554 0.046 0.000 2.883 147 T HA 0.666 5.013 4.350 -0.004 0.000 0.296 147 T C -3.543 170.730 174.700 -0.710 0.000 1.117 147 T CA -2.287 59.667 62.100 -0.244 0.000 1.006 147 T CB 1.102 69.936 68.868 -0.056 0.000 1.191 147 T HN -0.189 nan 8.240 nan 0.000 0.508 148 P HA 0.270 nan 4.420 nan 0.000 0.266 148 P C 0.046 177.052 177.300 -0.490 0.000 1.195 148 P CA 0.136 62.545 63.100 -1.152 0.000 0.768 148 P CB 0.434 31.331 31.700 -1.337 0.000 0.838 149 T N -1.785 112.559 114.554 -0.351 0.000 2.742 149 T HA 0.281 4.628 4.350 -0.004 0.000 0.282 149 T C 1.368 176.088 174.700 0.033 0.000 1.025 149 T CA -0.398 61.701 62.100 -0.002 0.000 1.020 149 T CB 0.555 69.488 68.868 0.109 0.000 1.317 149 T HN 0.509 nan 8.240 nan 0.000 0.538 150 H N 0.565 119.701 119.070 0.110 0.000 2.456 150 H HA 0.051 4.604 4.556 -0.005 0.000 0.296 150 H C 1.823 177.217 175.328 0.109 0.000 1.079 150 H CA 1.315 57.480 56.048 0.195 0.000 1.322 150 H CB -0.971 28.866 29.762 0.124 0.000 1.388 150 H HN 0.524 nan 8.280 nan 0.000 0.538 151 L N 0.990 121.881 121.223 -0.553 0.000 2.083 151 L HA -0.150 4.188 4.340 -0.004 0.000 0.209 151 L C 2.175 178.985 176.870 -0.101 0.000 1.083 151 L CA 1.442 56.068 54.840 -0.356 0.000 0.752 151 L CB -0.327 41.549 42.059 -0.305 0.000 0.899 151 L HN 0.155 nan 8.230 nan 0.000 0.433 152 D N -0.042 120.286 120.400 -0.120 0.000 2.178 152 D HA -0.144 4.494 4.640 -0.004 0.000 0.202 152 D C 2.084 178.402 176.300 0.029 0.000 0.974 152 D CA 1.359 55.406 54.000 0.078 0.000 0.841 152 D CB -0.056 40.647 40.800 -0.161 0.000 0.953 152 D HN 0.295 nan 8.370 nan 0.000 0.478 153 F N 0.658 120.725 119.950 0.195 0.000 2.293 153 F HA 0.066 4.591 4.527 -0.004 0.000 0.297 153 F C 2.511 178.446 175.800 0.225 0.000 1.089 153 F CA 0.442 58.563 58.000 0.202 0.000 1.377 153 F CB -0.575 38.481 39.000 0.094 0.000 1.051 153 F HN -0.147 nan 8.300 nan 0.000 0.511 154 M N -1.224 118.541 119.600 0.274 0.000 2.086 154 M HA -0.202 4.275 4.480 -0.004 0.000 0.261 154 M C 2.179 178.581 176.300 0.169 0.000 1.067 154 M CA 1.643 57.042 55.300 0.165 0.000 1.116 154 M CB -0.636 32.001 32.600 0.061 0.000 1.348 154 M HN 0.123 nan 8.290 nan 0.000 0.407 155 F N 0.157 120.078 119.950 -0.047 0.000 2.146 155 F HA -0.233 4.291 4.527 -0.004 0.000 0.298 155 F C 2.361 178.182 175.800 0.035 0.000 1.096 155 F CA 1.215 59.103 58.000 -0.186 0.000 1.275 155 F CB -0.904 37.870 39.000 -0.376 0.000 1.008 155 F HN 0.126 nan 8.300 nan 0.000 0.480 156 Y N 1.173 121.651 120.300 0.297 0.000 2.128 156 Y HA -0.259 4.288 4.550 -0.005 0.000 0.284 156 Y C 2.479 178.435 175.900 0.094 0.000 1.154 156 Y CA 2.398 60.628 58.100 0.218 0.000 1.149 156 Y CB -0.751 37.849 38.460 0.233 0.000 0.976 156 Y HN 0.210 nan 8.280 nan 0.000 0.505 157 E N 0.478 120.691 120.200 0.021 0.000 2.106 157 E HA -0.126 4.222 4.350 -0.004 0.000 0.192 157 E C 2.194 178.703 176.600 -0.151 0.000 0.984 157 E CA 1.431 57.770 56.400 -0.101 0.000 0.806 157 E CB -0.577 29.186 29.700 0.104 0.000 0.750 157 E HN 0.498 nan 8.360 nan 0.000 0.458 158 A N 0.514 123.276 122.820 -0.097 0.000 1.902 158 A HA -0.107 4.211 4.320 -0.004 0.000 0.217 158 A C 2.300 179.796 177.584 -0.147 0.000 1.181 158 A CA 1.413 53.394 52.037 -0.094 0.000 0.623 158 A CB -0.717 18.234 19.000 -0.081 0.000 0.818 158 A HN 0.347 nan 8.150 nan 0.000 0.443 159 L N -0.857 120.199 121.223 -0.278 0.000 2.056 159 L HA -0.174 4.163 4.340 -0.004 0.000 0.207 159 L C 2.371 179.118 176.870 -0.206 0.000 1.078 159 L CA 1.674 56.339 54.840 -0.292 0.000 0.749 159 L CB -0.532 41.249 42.059 -0.464 0.000 0.901 159 L HN 0.398 nan 8.230 nan 0.000 0.433 160 D N -0.370 119.837 120.400 -0.323 0.000 2.144 160 D HA -0.161 4.477 4.640 -0.004 0.000 0.199 160 D C 2.129 178.419 176.300 -0.017 0.000 0.984 160 D CA 0.940 54.804 54.000 -0.228 0.000 0.834 160 D CB 0.194 40.724 40.800 -0.451 0.000 0.955 160 D HN -0.000 nan 8.370 nan 0.000 0.465 161 V N 0.362 120.264 119.914 -0.020 0.000 2.358 161 V HA -0.184 3.934 4.120 -0.004 0.000 0.246 161 V C 2.468 178.709 176.094 0.245 0.000 1.047 161 V CA 1.212 63.583 62.300 0.119 0.000 1.035 161 V CB -0.333 31.521 31.823 0.051 0.000 0.658 161 V HN 0.302 nan 8.190 nan 0.000 0.452 162 I N -0.332 120.317 120.570 0.132 0.000 2.315 162 I HA -0.214 3.953 4.170 -0.004 0.000 0.248 162 I C 2.723 178.924 176.117 0.140 0.000 1.117 162 I CA 1.468 62.853 61.300 0.141 0.000 1.404 162 I CB -0.390 37.671 38.000 0.102 0.000 1.071 162 I HN 0.220 nan 8.210 nan 0.000 0.419 163 R N 0.244 120.812 120.500 0.113 0.000 2.092 163 R HA -0.239 4.099 4.340 -0.004 0.000 0.231 163 R C 2.476 178.874 176.300 0.163 0.000 1.119 163 R CA 1.606 57.770 56.100 0.108 0.000 0.970 163 R CB -0.403 29.939 30.300 0.069 0.000 0.864 163 R HN 0.316 nan 8.270 nan 0.000 0.440 164 Y N 0.723 121.122 120.300 0.165 0.000 2.224 164 Y HA -0.235 4.313 4.550 -0.004 0.000 0.289 164 Y C 2.031 178.126 175.900 0.326 0.000 1.146 164 Y CA 1.324 59.578 58.100 0.257 0.000 1.182 164 Y CB -0.098 38.550 38.460 0.313 0.000 0.983 164 Y HN 0.127 nan 8.280 nan 0.000 0.524 165 L N 0.578 122.006 121.223 0.341 0.000 2.046 165 L HA -0.093 4.244 4.340 -0.004 0.000 0.208 165 L C -0.302 176.550 176.870 -0.030 0.000 1.077 165 L CA 2.311 57.132 54.840 -0.032 0.000 0.747 165 L CB -0.988 40.895 42.059 -0.293 0.000 0.896 165 L HN 0.410 nan 8.230 nan 0.000 0.432 166 D N -2.115 118.298 120.400 0.021 0.000 2.319 166 D HA 0.260 4.898 4.640 -0.004 0.000 0.237 166 D C -2.150 174.167 176.300 0.028 0.000 1.353 166 D CA -1.140 52.868 54.000 0.013 0.000 0.992 166 D CB 1.380 42.197 40.800 0.029 0.000 1.368 166 D HN -0.107 nan 8.370 nan 0.000 0.564 167 P HA -0.142 nan 4.420 nan 0.000 0.215 167 P C 1.505 178.827 177.300 0.037 0.000 1.153 167 P CA 1.474 64.591 63.100 0.029 0.000 0.853 167 P CB 0.081 31.788 31.700 0.013 0.000 0.788 168 T N -3.827 110.741 114.554 0.023 0.000 2.849 168 T HA -0.119 4.228 4.350 -0.004 0.000 0.270 168 T C 1.914 176.634 174.700 0.035 0.000 1.066 168 T CA 1.678 63.790 62.100 0.020 0.000 1.130 168 T CB -1.288 67.582 68.868 0.003 0.000 0.864 168 T HN -0.044 nan 8.240 nan 0.000 0.481 169 S N 0.878 116.612 115.700 0.055 0.000 2.356 169 S HA -0.040 4.428 4.470 -0.004 0.000 0.223 169 S C 2.139 176.852 174.600 0.188 0.000 1.032 169 S CA 1.314 59.575 58.200 0.101 0.000 1.005 169 S CB -0.475 62.776 63.200 0.085 0.000 0.867 169 S HN 0.461 nan 8.310 nan 0.000 0.449 170 V N 1.555 121.556 119.914 0.145 0.000 2.649 170 V HA -0.034 4.083 4.120 -0.004 0.000 0.248 170 V C 2.048 178.245 176.094 0.172 0.000 1.054 170 V CA 1.187 63.593 62.300 0.175 0.000 1.073 170 V CB -0.605 31.264 31.823 0.078 0.000 0.699 170 V HN 0.444 nan 8.190 nan 0.000 0.463 171 E N 0.697 120.956 120.200 0.098 0.000 2.338 171 E HA -0.117 4.230 4.350 -0.004 0.000 0.197 171 E C 2.206 178.819 176.600 0.022 0.000 1.007 171 E CA 0.972 57.411 56.400 0.065 0.000 0.849 171 E CB -0.224 29.502 29.700 0.044 0.000 0.774 171 E HN 0.609 nan 8.360 nan 0.000 0.506 172 A N 0.611 123.417 122.820 -0.023 0.000 2.067 172 A HA -0.077 4.241 4.320 -0.004 0.000 0.219 172 A C 0.456 177.763 177.584 -0.461 0.000 1.158 172 A CA 0.707 52.584 52.037 -0.266 0.000 0.661 172 A CB -0.134 18.622 19.000 -0.407 0.000 0.801 172 A HN 0.111 nan 8.150 nan 0.000 0.452 173 F N -1.119 118.849 119.950 0.031 0.000 2.325 173 F HA 0.380 4.904 4.527 -0.005 0.000 0.369 173 F C -1.870 173.957 175.800 0.046 0.000 1.095 173 F CA -2.204 55.822 58.000 0.042 0.000 1.082 173 F CB 1.532 40.566 39.000 0.057 0.000 1.289 173 F HN -0.052 nan 8.300 nan 0.000 0.462 174 P HA -0.194 nan 4.420 nan 0.000 0.216 174 P C 1.411 178.799 177.300 0.146 0.000 1.150 174 P CA 1.410 64.584 63.100 0.122 0.000 0.837 174 P CB 0.176 31.927 31.700 0.084 0.000 0.786 175 N N -0.218 118.584 118.700 0.170 0.000 2.309 175 N HA -0.126 4.611 4.740 -0.004 0.000 0.182 175 N C 1.557 177.173 175.510 0.177 0.000 1.018 175 N CA 1.331 54.477 53.050 0.161 0.000 0.876 175 N CB -1.466 37.110 38.487 0.148 0.000 0.972 175 N HN 0.205 nan 8.380 nan 0.000 0.434 176 L N -0.463 120.860 121.223 0.167 0.000 2.072 176 L HA 0.009 4.346 4.340 -0.004 0.000 0.205 176 L C 2.442 179.350 176.870 0.063 0.000 1.079 176 L CA 0.877 55.764 54.840 0.077 0.000 0.752 176 L CB -0.423 41.660 42.059 0.041 0.000 0.906 176 L HN 0.084 nan 8.230 nan 0.000 0.436 177 M N -0.434 119.208 119.600 0.069 0.000 2.117 177 M HA -0.211 4.267 4.480 -0.004 0.000 0.262 177 M C 2.214 178.488 176.300 -0.043 0.000 1.065 177 M CA 1.726 57.013 55.300 -0.020 0.000 1.114 177 M CB -1.080 31.555 32.600 0.058 0.000 1.361 177 M HN 0.325 nan 8.290 nan 0.000 0.408 178 Q N -1.008 118.853 119.800 0.102 0.000 2.119 178 Q HA -0.161 4.176 4.340 -0.004 0.000 0.201 178 Q C 1.981 178.041 176.000 0.100 0.000 0.972 178 Q CA 1.308 57.193 55.803 0.137 0.000 0.847 178 Q CB -0.286 28.528 28.738 0.126 0.000 0.903 178 Q HN 0.454 nan 8.270 nan 0.000 0.433 179 F N 1.046 120.981 119.950 -0.024 0.000 2.134 179 F HA -0.195 4.330 4.527 -0.004 0.000 0.299 179 F C 1.841 177.630 175.800 -0.018 0.000 1.097 179 F CA 1.155 59.139 58.000 -0.028 0.000 1.264 179 F CB -0.044 38.938 39.000 -0.030 0.000 1.001 179 F HN -0.046 nan 8.300 nan 0.000 0.479 180 I N -0.195 120.418 120.570 0.073 0.000 2.163 180 I HA -0.380 3.788 4.170 -0.004 0.000 0.243 180 I C 2.433 178.528 176.117 -0.036 0.000 1.085 180 I CA 1.467 62.798 61.300 0.052 0.000 1.347 180 I CB -0.735 37.209 38.000 -0.092 0.000 1.044 180 I HN 0.215 nan 8.210 nan 0.000 0.408 181 H N 0.115 119.216 119.070 0.052 0.000 2.423 181 H HA -0.123 4.430 4.556 -0.005 0.000 0.297 181 H C 2.259 177.552 175.328 -0.058 0.000 1.075 181 H CA 1.209 57.265 56.048 0.013 0.000 1.342 181 H CB -0.418 29.358 29.762 0.023 0.000 1.395 181 H HN 0.333 nan 8.280 nan 0.000 0.530 182 R N 0.592 121.077 120.500 -0.025 0.000 2.073 182 R HA -0.102 4.235 4.340 -0.004 0.000 0.234 182 R C 1.993 178.187 176.300 -0.177 0.000 1.134 182 R CA 1.124 57.152 56.100 -0.119 0.000 0.952 182 R CB 0.005 30.169 30.300 -0.228 0.000 0.850 182 R HN 0.086 nan 8.270 nan 0.000 0.433 183 I N 1.366 121.731 120.570 -0.342 0.000 2.252 183 I HA -0.182 3.986 4.170 -0.004 0.000 0.245 183 I C 1.840 177.801 176.117 -0.261 0.000 1.102 183 I CA 1.468 62.553 61.300 -0.360 0.000 1.385 183 I CB -1.094 36.561 38.000 -0.575 0.000 1.064 183 I HN 0.302 nan 8.210 nan 0.000 0.414 184 E N 0.728 120.795 120.200 -0.222 0.000 2.338 184 E HA -0.083 4.265 4.350 -0.004 0.000 0.197 184 E C 2.100 178.672 176.600 -0.047 0.000 1.007 184 E CA 0.909 57.229 56.400 -0.134 0.000 0.849 184 E CB 0.016 29.719 29.700 0.005 0.000 0.774 184 E HN 0.452 nan 8.360 nan 0.000 0.506 185 A N 0.740 123.547 122.820 -0.022 0.000 2.132 185 A HA 0.070 4.388 4.320 -0.004 0.000 0.213 185 A C 0.981 178.577 177.584 0.022 0.000 1.154 185 A CA -0.113 51.927 52.037 0.005 0.000 0.753 185 A CB -0.130 18.878 19.000 0.014 0.000 0.826 185 A HN 0.083 nan 8.150 nan 0.000 0.469 186 L N 0.386 121.627 121.223 0.030 0.000 2.601 186 L HA 0.017 4.354 4.340 -0.004 0.000 0.277 186 L C -1.455 175.467 176.870 0.087 0.000 1.219 186 L CA -1.095 53.800 54.840 0.092 0.000 0.915 186 L CB 0.342 42.491 42.059 0.150 0.000 1.160 186 L HN 0.107 nan 8.230 nan 0.000 0.494 187 P HA -0.152 nan 4.420 nan 0.000 0.216 187 P C 0.870 178.204 177.300 0.056 0.000 1.153 187 P CA 1.265 64.397 63.100 0.054 0.000 0.858 187 P CB 0.174 31.901 31.700 0.044 0.000 0.789 188 N N -1.412 117.333 118.700 0.075 0.000 2.396 188 N HA -0.063 4.675 4.740 -0.004 0.000 0.180 188 N C 1.485 177.048 175.510 0.088 0.000 1.028 188 N CA 0.786 53.870 53.050 0.058 0.000 0.893 188 N CB -0.562 37.931 38.487 0.009 0.000 0.967 188 N HN 0.103 nan 8.380 nan 0.000 0.440 189 I N 0.636 121.267 120.570 0.101 0.000 2.400 189 I HA -0.102 4.065 4.170 -0.004 0.000 0.248 189 I C 2.155 178.304 176.117 0.054 0.000 1.109 189 I CA 0.775 62.135 61.300 0.100 0.000 1.425 189 I CB -0.809 37.220 38.000 0.048 0.000 1.094 189 I HN 0.152 nan 8.210 nan 0.000 0.425 190 K N 1.531 121.938 120.400 0.012 0.000 2.063 190 K HA -0.167 4.150 4.320 -0.004 0.000 0.208 190 K C 2.204 178.784 176.600 -0.033 0.000 1.048 190 K CA 1.684 57.950 56.287 -0.036 0.000 0.928 190 K CB 0.001 32.491 32.500 -0.017 0.000 0.713 190 K HN 0.214 nan 8.250 nan 0.000 0.442 191 A N 0.844 123.678 122.820 0.023 0.000 1.883 191 A HA -0.182 4.135 4.320 -0.004 0.000 0.217 191 A C 2.021 179.657 177.584 0.086 0.000 1.186 191 A CA 1.508 53.570 52.037 0.041 0.000 0.624 191 A CB -0.901 18.134 19.000 0.057 0.000 0.822 191 A HN 0.541 nan 8.150 nan 0.000 0.444 192 F N 0.529 120.447 119.950 -0.053 0.000 2.102 192 F HA -0.164 4.361 4.527 -0.004 0.000 0.298 192 F C 2.236 177.953 175.800 -0.138 0.000 1.105 192 F CA 1.919 59.908 58.000 -0.018 0.000 1.239 192 F CB -0.527 38.489 39.000 0.027 0.000 0.991 192 F HN 0.171 nan 8.300 nan 0.000 0.474 193 M N -0.271 119.065 119.600 -0.440 0.000 2.279 193 M HA -0.193 4.285 4.480 -0.004 0.000 0.264 193 M C 1.512 177.421 176.300 -0.652 0.000 1.062 193 M CA 1.676 56.312 55.300 -1.105 0.000 1.099 193 M CB -0.468 31.598 32.600 -0.890 0.000 1.394 193 M HN 0.183 nan 8.290 nan 0.000 0.426 194 E N 0.035 120.063 120.200 -0.288 0.000 2.479 194 E HA 0.028 4.375 4.350 -0.004 0.000 0.193 194 E C 0.482 177.042 176.600 -0.067 0.000 1.049 194 E CA -0.167 56.147 56.400 -0.143 0.000 0.870 194 E CB 0.386 30.038 29.700 -0.079 0.000 0.944 194 E HN 0.387 nan 8.360 nan 0.000 0.492 195 S N -0.085 115.582 115.700 -0.055 0.000 2.687 195 S HA 0.128 4.596 4.470 -0.004 0.000 0.283 195 S C 0.611 175.243 174.600 0.053 0.000 1.170 195 S CA -0.809 57.409 58.200 0.030 0.000 1.008 195 S CB 1.531 64.793 63.200 0.104 0.000 1.026 195 S HN -0.169 nan 8.310 nan 0.000 0.541 196 D N 0.974 121.411 120.400 0.063 0.000 2.218 196 D HA -0.105 4.532 4.640 -0.004 0.000 0.204 196 D C 2.012 178.365 176.300 0.088 0.000 0.976 196 D CA 1.173 55.213 54.000 0.067 0.000 0.853 196 D CB -0.208 40.624 40.800 0.052 0.000 0.939 196 D HN 0.785 nan 8.370 nan 0.000 0.481 197 R N -0.217 120.354 120.500 0.119 0.000 2.297 197 R HA 0.015 4.352 4.340 -0.004 0.000 0.197 197 R C 0.682 177.074 176.300 0.154 0.000 0.943 197 R CA -0.332 55.858 56.100 0.151 0.000 1.038 197 R CB -0.549 29.867 30.300 0.195 0.000 0.957 197 R HN -0.005 nan 8.270 nan 0.000 0.484 198 F N 2.389 122.238 119.950 -0.168 0.000 2.563 198 F HA 0.198 4.722 4.527 -0.005 0.000 0.363 198 F C 0.067 175.773 175.800 -0.158 0.000 1.123 198 F CA -0.442 57.305 58.000 -0.421 0.000 1.307 198 F CB 0.531 39.202 39.000 -0.548 0.000 1.115 198 F HN -0.113 nan 8.300 nan 0.000 0.592 199 I N 7.963 128.054 120.570 -0.798 0.000 2.359 199 I HA 0.159 4.326 4.170 -0.004 0.000 0.284 199 I C 0.630 176.213 176.117 -0.890 0.000 1.018 199 I CA -0.429 60.540 61.300 -0.553 0.000 1.173 199 I CB 1.297 39.122 38.000 -0.292 0.000 1.326 199 I HN 0.668 nan 8.210 nan 0.000 0.462 200 K N 5.560 125.680 120.400 -0.467 0.000 2.400 200 K HA 0.075 4.392 4.320 -0.004 0.000 0.194 200 K C 0.043 176.633 176.600 -0.018 0.000 1.033 200 K CA 0.247 56.406 56.287 -0.215 0.000 1.021 200 K CB 1.040 33.650 32.500 0.182 0.000 0.808 200 K HN 0.553 nan 8.250 nan 0.000 0.505 201 W N 2.072 123.219 121.300 -0.255 0.000 3.419 201 W HA 0.299 4.955 4.660 -0.006 0.000 0.298 201 W C -3.200 173.192 176.519 -0.213 0.000 1.260 201 W CA -1.598 55.598 57.345 -0.248 0.000 1.199 201 W CB 1.700 31.041 29.460 -0.199 0.000 1.349 201 W HN -0.215 nan 8.180 nan 0.000 0.557 202 P HA 0.245 nan 4.420 nan 0.000 0.279 202 P C 0.586 177.178 177.300 -1.180 0.000 1.276 202 P CA -0.252 61.864 63.100 -1.641 0.000 0.801 202 P CB 1.905 32.860 31.700 -1.242 0.000 1.127 203 L N -0.838 119.551 121.223 -1.389 0.000 2.127 203 L HA 0.077 4.414 4.340 -0.004 0.000 0.203 203 L C 1.280 177.770 176.870 -0.633 0.000 1.080 203 L CA 1.058 55.384 54.840 -0.857 0.000 0.768 203 L CB -0.551 40.967 42.059 -0.902 0.000 0.924 203 L HN 0.394 nan 8.230 nan 0.000 0.444 204 N N -0.510 117.745 118.700 -0.741 0.000 2.906 204 N HA 0.305 5.042 4.740 -0.004 0.000 0.327 204 N C -0.081 175.080 175.510 -0.582 0.000 1.344 204 N CA -0.202 52.531 53.050 -0.529 0.000 0.823 204 N CB 0.625 38.715 38.487 -0.660 0.000 1.351 204 N HN -0.054 nan 8.380 nan 0.000 0.604 205 G N -0.570 108.031 108.800 -0.331 0.000 2.614 205 G HA2 -0.021 3.937 3.960 -0.004 0.000 0.239 205 G HA3 -0.021 3.937 3.960 -0.004 0.000 0.239 205 G C 0.670 175.341 174.900 -0.381 0.000 1.240 205 G CA -0.400 44.428 45.100 -0.455 0.000 0.842 205 G HN 0.555 nan 8.290 nan 0.000 0.584 206 W N 0.095 121.246 121.300 -0.247 0.000 2.421 206 W HA -0.106 4.554 4.660 0.001 0.000 0.270 206 W C 2.423 178.821 176.519 -0.202 0.000 1.233 206 W CA 1.220 58.437 57.345 -0.213 0.000 1.226 206 W CB -0.585 28.771 29.460 -0.173 0.000 1.121 206 W HN 0.654 nan 8.180 nan 0.000 0.579 207 S N -0.261 115.471 115.700 0.053 0.000 2.593 207 S HA 0.357 4.824 4.470 -0.004 0.000 0.217 207 S C 0.962 175.438 174.600 -0.207 0.000 0.966 207 S CA 0.096 58.256 58.200 -0.066 0.000 0.914 207 S CB -0.376 62.798 63.200 -0.043 0.000 0.776 207 S HN 0.035 nan 8.310 nan 0.000 0.523 208 A N 0.878 123.564 122.820 -0.223 0.000 2.483 208 A HA 0.459 4.776 4.320 -0.004 0.000 0.238 208 A C 0.391 177.711 177.584 -0.440 0.000 1.070 208 A CA -0.156 51.587 52.037 -0.490 0.000 0.770 208 A CB -0.167 18.283 19.000 -0.916 0.000 1.008 208 A HN 0.501 nan 8.150 nan 0.000 0.497 209 Y N 0.417 120.609 120.300 -0.180 0.000 2.517 209 Y HA 0.177 4.725 4.550 -0.003 0.000 0.281 209 Y C 0.408 176.162 175.900 -0.245 0.000 1.125 209 Y CA 0.555 58.588 58.100 -0.112 0.000 1.283 209 Y CB 0.086 38.558 38.460 0.020 0.000 1.042 209 Y HN 0.593 nan 8.280 nan 0.000 0.547 210 F N -0.015 119.605 119.950 -0.551 0.000 2.520 210 F HA 0.624 5.150 4.527 -0.002 0.000 0.322 210 F C 0.791 176.309 175.800 -0.470 0.000 1.103 210 F CA -1.064 56.528 58.000 -0.680 0.000 0.926 210 F CB 1.734 39.807 39.000 -1.545 0.000 1.154 210 F HN 0.069 nan 8.300 nan 0.000 0.453 211 G N 3.090 111.025 108.800 -1.441 0.000 2.168 211 G HA2 -0.114 3.843 3.960 -0.004 0.000 0.257 211 G HA3 -0.114 3.843 3.960 -0.004 0.000 0.257 211 G C 0.280 174.525 174.900 -1.091 0.000 0.997 211 G CA 0.252 44.457 45.100 -1.492 0.000 0.708 211 G HN 1.348 nan 8.290 nan 0.000 0.520 212 G N -1.493 106.978 108.800 -0.548 0.000 2.828 212 G HA2 0.944 4.902 3.960 -0.004 0.000 0.244 212 G HA3 0.944 4.902 3.960 -0.004 0.000 0.244 212 G C 0.809 175.763 174.900 0.089 0.000 1.365 212 G CA 0.579 45.471 45.100 -0.347 0.000 1.041 212 G HN 2.027 nan 8.290 nan 0.000 0.560 213 G N -1.234 107.653 108.800 0.144 0.000 2.829 213 G HA2 -0.146 3.811 3.960 -0.004 0.000 0.628 213 G HA3 -0.146 3.811 3.960 -0.004 0.000 0.628 213 G C 0.155 175.326 174.900 0.451 0.000 1.412 213 G CA 0.309 45.574 45.100 0.276 0.000 0.864 213 G HN 0.523 nan 8.290 nan 0.000 0.544 214 D N 0.422 121.021 120.400 0.330 0.000 2.317 214 D HA 0.382 5.019 4.640 -0.004 0.000 0.211 214 D C 1.315 177.775 176.300 0.268 0.000 0.966 214 D CA 1.853 56.054 54.000 0.335 0.000 0.876 214 D CB 0.237 41.132 40.800 0.158 0.000 0.927 214 D HN 1.143 nan 8.370 nan 0.000 0.519 215 A N 0.412 123.260 122.820 0.046 0.000 2.572 215 A HA 0.565 4.883 4.320 -0.004 0.000 0.295 215 A C -2.743 174.239 177.584 -1.004 0.000 1.072 215 A CA -1.384 50.406 52.037 -0.411 0.000 0.691 215 A CB 1.328 20.201 19.000 -0.211 0.000 1.291 215 A HN -0.242 nan 8.150 nan 0.000 0.404 216 P HA 0.205 nan 4.420 nan 0.000 0.265 216 P C -2.212 174.721 177.300 -0.611 0.000 1.187 216 P CA -0.266 61.858 63.100 -1.626 0.000 0.766 216 P CB -0.219 30.830 31.700 -1.085 0.000 0.820 217 P HA 0.154 nan 4.420 nan 0.000 0.274 217 P C -1.305 175.958 177.300 -0.062 0.000 1.260 217 P CA 0.008 63.052 63.100 -0.094 0.000 0.793 217 P CB 0.890 32.615 31.700 0.042 0.000 1.048 218 K N 0.000 120.385 120.400 -0.026 0.000 2.780 218 K HA 0.000 4.317 4.320 -0.004 0.000 0.191 218 K CA 0.000 56.275 56.287 -0.019 0.000 0.838 218 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 218 K HN 0.000 nan 8.250 nan 0.000 0.543