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 1uvt_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGQDAEVG LSPWQVMLFR KPQELLcGAS LISDRWVLTA AHcLTVDDLL DATA SEQUENCE VRIGKHSRTR YRKVEKISML DKIYIHPRYN WENLDRDIAL LKLKRPIELS DATA SEQUENCE DYIHPVCLPD KQTLLHAGFK GRVTGWGNRR ETXXVQPSVL QVVNLPLVER DATA SEQUENCE PVcKASTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIXKVID 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.146 176.117 0.049 0.000 1.063 16 I CA 0.000 61.328 61.300 0.047 0.000 1.566 16 I CB 0.000 38.011 38.000 0.019 0.000 1.214 17 V N 5.780 125.730 119.914 0.061 0.000 2.394 17 V HA 0.456 4.577 4.120 0.000 0.000 0.282 17 V C 0.581 176.714 176.094 0.066 0.000 1.031 17 V CA -0.311 62.023 62.300 0.058 0.000 0.881 17 V CB 1.322 33.180 31.823 0.059 0.000 0.982 17 V HN 0.852 nan 8.190 nan 0.000 0.451 18 E N 1.786 122.019 120.200 0.054 0.000 2.442 18 E HA -0.160 4.190 4.350 0.000 0.000 0.256 18 E C 0.408 177.042 176.600 0.057 0.000 1.095 18 E CA 0.972 57.405 56.400 0.055 0.000 0.747 18 E CB -1.093 28.650 29.700 0.071 0.000 1.310 18 E HN 0.999 nan 8.360 nan 0.000 0.396 19 G N -0.321 108.504 108.800 0.041 0.000 2.705 19 G HA2 0.644 4.604 3.960 0.000 0.000 0.299 19 G HA3 0.644 4.604 3.960 0.000 0.000 0.299 19 G C -0.237 174.673 174.900 0.016 0.000 1.315 19 G CA -0.477 44.641 45.100 0.029 0.000 1.045 19 G HN 0.020 nan 8.290 nan 0.000 0.517 20 Q N -0.621 119.181 119.800 0.003 0.000 2.458 20 Q HA 0.295 4.636 4.340 0.000 0.000 0.282 20 Q C -1.484 174.505 176.000 -0.018 0.000 1.106 20 Q CA -0.983 54.821 55.803 0.001 0.000 0.814 20 Q CB 2.319 31.062 28.738 0.008 0.000 1.425 20 Q HN 0.416 nan 8.270 nan 0.000 0.437 21 D N 1.176 121.571 120.400 -0.009 0.000 2.389 21 D HA 0.261 4.901 4.640 0.000 0.000 0.247 21 D C -0.473 175.826 176.300 -0.000 0.000 1.128 21 D CA 0.200 54.190 54.000 -0.018 0.000 0.884 21 D CB 1.000 41.810 40.800 0.018 0.000 1.194 21 D HN 0.560 nan 8.370 nan 0.000 0.441 22 A N 2.853 125.663 122.820 -0.017 0.000 2.322 22 A HA 0.222 4.542 4.320 0.000 0.000 0.269 22 A C 0.402 178.066 177.584 0.134 0.000 1.094 22 A CA -0.475 51.569 52.037 0.013 0.000 0.807 22 A CB 0.413 19.377 19.000 -0.060 0.000 1.047 22 A HN 0.515 nan 8.150 nan 0.000 0.487 23 E N 0.264 120.494 120.200 0.048 0.000 2.366 23 E HA 0.320 4.670 4.350 0.000 0.000 0.266 23 E C -0.523 176.058 176.600 -0.032 0.000 1.051 23 E CA -0.597 55.813 56.400 0.016 0.000 0.884 23 E CB 0.879 30.565 29.700 -0.024 0.000 1.006 23 E HN 0.391 nan 8.360 nan 0.000 0.417 24 V N 2.675 122.484 119.914 -0.175 0.000 2.584 24 V HA 0.073 4.193 4.120 0.000 0.000 0.303 24 V C 1.404 177.439 176.094 -0.100 0.000 1.035 24 V CA 1.644 63.779 62.300 -0.276 0.000 1.172 24 V CB -0.004 31.662 31.823 -0.261 0.000 0.896 24 V HN 1.067 nan 8.190 nan 0.000 0.486 25 G N 3.603 112.378 108.800 -0.043 0.000 2.143 25 G HA2 -0.266 3.694 3.960 0.000 0.000 0.249 25 G HA3 -0.266 3.694 3.960 0.000 0.000 0.249 25 G C 0.476 175.229 174.900 -0.245 0.000 0.981 25 G CA 0.378 45.401 45.100 -0.127 0.000 0.665 25 G HN 0.764 nan 8.290 nan 0.000 0.528 26 L N 0.768 121.862 121.223 -0.215 0.000 2.017 26 L HA 0.312 4.652 4.340 0.000 0.000 0.208 26 L C 1.648 178.192 176.870 -0.544 0.000 1.073 26 L CA 2.702 57.362 54.840 -0.300 0.000 0.745 26 L CB 0.041 41.978 42.059 -0.204 0.000 0.894 26 L HN 0.198 nan 8.230 nan 0.000 0.432 27 S N -0.432 114.930 115.700 -0.564 0.000 2.269 27 S HA 0.321 4.792 4.470 0.000 0.000 0.194 27 S C -1.902 172.131 174.600 -0.945 0.000 1.547 27 S CA -0.916 56.708 58.200 -0.960 0.000 1.186 27 S CB 0.934 63.810 63.200 -0.539 0.000 1.069 27 S HN 0.090 nan 8.310 nan 0.000 0.473 28 P HA -0.076 nan 4.420 nan 0.000 0.219 28 P C 0.814 177.951 177.300 -0.271 0.000 1.146 28 P CA 0.878 63.677 63.100 -0.502 0.000 0.808 28 P CB -0.016 31.453 31.700 -0.386 0.000 0.779 29 W N -1.328 120.000 121.300 0.046 0.000 3.047 29 W HA 0.273 4.933 4.660 0.000 0.000 0.250 29 W C 0.545 177.113 176.519 0.082 0.000 1.314 29 W CA -0.442 56.939 57.345 0.059 0.000 1.540 29 W CB -1.696 27.786 29.460 0.038 0.000 1.127 29 W HN -0.140 nan 8.180 nan 0.000 0.679 30 Q N 2.016 121.855 119.800 0.066 0.000 2.300 30 Q HA 0.293 4.633 4.340 0.000 0.000 0.280 30 Q C -0.801 175.354 176.000 0.259 0.000 1.033 30 Q CA 0.399 56.308 55.803 0.176 0.000 0.903 30 Q CB 0.831 29.593 28.738 0.039 0.000 1.195 30 Q HN 0.117 nan 8.270 nan 0.000 0.386 31 V N 5.558 125.653 119.914 0.302 0.000 2.841 31 V HA 0.468 4.588 4.120 0.000 0.000 0.310 31 V C -0.577 175.711 176.094 0.324 0.000 1.090 31 V CA -0.887 61.579 62.300 0.276 0.000 0.930 31 V CB 1.816 33.770 31.823 0.217 0.000 1.014 31 V HN 0.964 nan 8.190 nan 0.000 0.425 32 M N 4.107 123.876 119.600 0.281 0.000 2.181 32 M HA 0.746 5.226 4.480 0.000 0.000 0.323 32 M C -1.284 175.177 176.300 0.269 0.000 1.004 32 M CA -0.630 54.843 55.300 0.288 0.000 0.941 32 M CB 1.717 34.446 32.600 0.216 0.000 1.579 32 M HN 0.453 nan 8.290 nan 0.000 0.427 33 L N 3.985 125.332 121.223 0.207 0.000 2.319 33 L HA 0.579 4.919 4.340 0.000 0.000 0.280 33 L C -1.710 175.256 176.870 0.160 0.000 1.099 33 L CA 0.509 55.447 54.840 0.163 0.000 0.828 33 L CB 0.325 42.436 42.059 0.086 0.000 1.150 33 L HN 0.737 nan 8.230 nan 0.000 0.442 34 F N 3.866 123.816 119.950 -0.001 0.000 2.579 34 F HA 0.572 5.099 4.527 0.000 0.000 0.324 34 F C 0.137 175.929 175.800 -0.013 0.000 1.058 34 F CA -0.722 57.269 58.000 -0.015 0.000 0.944 34 F CB 1.450 40.432 39.000 -0.030 0.000 1.245 34 F HN 0.359 nan 8.300 nan 0.000 0.477 35 R N 2.229 122.786 120.500 0.095 0.000 2.254 35 R HA 0.231 4.571 4.340 0.000 0.000 0.318 35 R C 0.798 177.181 176.300 0.138 0.000 1.031 35 R CA -0.422 55.716 56.100 0.064 0.000 0.905 35 R CB 0.980 31.272 30.300 -0.013 0.000 1.050 35 R HN 0.793 nan 8.270 nan 0.000 0.456 36 K N 2.547 122.999 120.400 0.088 0.000 2.519 36 K HA 0.059 4.379 4.320 0.000 0.000 0.196 36 K C -1.446 175.183 176.600 0.049 0.000 1.041 36 K CA -0.194 56.133 56.287 0.067 0.000 0.954 36 K CB -0.782 31.736 32.500 0.029 0.000 0.774 36 K HN 0.389 nan 8.250 nan 0.000 0.480 37 P HA -0.063 nan 4.420 nan 0.000 0.265 37 P C -0.766 176.562 177.300 0.047 0.000 1.187 37 P CA 0.079 63.192 63.100 0.022 0.000 0.766 37 P CB 0.445 32.152 31.700 0.011 0.000 0.820 38 Q N 1.833 121.682 119.800 0.081 0.000 2.269 38 Q HA 0.034 4.374 4.340 0.000 0.000 0.300 38 Q C 0.139 176.217 176.000 0.131 0.000 1.070 38 Q CA 1.022 56.939 55.803 0.191 0.000 0.957 38 Q CB 0.283 29.142 28.738 0.202 0.000 1.131 38 Q HN 0.442 nan 8.270 nan 0.000 0.377 39 E N 2.897 123.104 120.200 0.012 0.000 2.397 39 E HA 0.162 4.512 4.350 0.000 0.000 0.293 39 E C -1.826 174.286 176.600 -0.814 0.000 0.930 39 E CA -0.745 55.496 56.400 -0.264 0.000 0.793 39 E CB 1.178 30.794 29.700 -0.140 0.000 1.259 39 E HN 0.413 nan 8.360 nan 0.000 0.406 40 L N 5.697 126.332 121.223 -0.980 0.000 2.410 40 L HA 0.209 4.549 4.340 0.000 0.000 0.273 40 L C -0.282 176.309 176.870 -0.465 0.000 1.144 40 L CA 0.649 54.847 54.840 -1.070 0.000 0.863 40 L CB 0.474 42.185 42.059 -0.580 0.000 1.140 40 L HN 0.830 nan 8.230 nan 0.000 0.463 41 L N 3.704 124.720 121.223 -0.345 0.000 2.445 41 L HA 0.282 4.622 4.340 0.000 0.000 0.207 41 L C 0.341 177.169 176.870 -0.069 0.000 1.053 41 L CA 0.075 54.823 54.840 -0.153 0.000 0.841 41 L CB 0.282 42.275 42.059 -0.111 0.000 1.074 41 L HN 0.606 nan 8.230 nan 0.000 0.479 42 c N -1.616 116.965 118.600 -0.032 0.000 3.284 42 c HA 0.630 5.201 4.570 0.000 0.000 0.348 42 c C 0.261 174.417 174.090 0.110 0.000 1.448 42 c CA -0.974 55.371 56.329 0.027 0.000 1.223 42 c CB 1.083 43.584 42.510 -0.016 0.000 1.588 42 c HN 0.405 nan 8.230 nan 0.000 0.451 43 G N -0.023 108.857 108.800 0.133 0.000 2.511 43 G HA2 0.898 4.858 3.960 0.000 0.000 0.316 43 G HA3 0.898 4.858 3.960 0.000 0.000 0.316 43 G C -0.743 174.257 174.900 0.167 0.000 1.210 43 G CA 0.382 45.601 45.100 0.199 0.000 0.969 43 G HN 1.713 nan 8.290 nan 0.000 0.492 44 A N -0.833 122.108 122.820 0.202 0.000 2.515 44 A HA 0.796 5.116 4.320 0.000 0.000 0.292 44 A C -0.459 177.260 177.584 0.225 0.000 1.065 44 A CA 0.107 52.258 52.037 0.189 0.000 0.641 44 A CB 0.882 19.985 19.000 0.172 0.000 1.306 44 A HN 2.067 nan 8.150 nan 0.000 0.441 45 S N 0.155 115.987 115.700 0.220 0.000 2.548 45 S HA 0.710 5.180 4.470 0.000 0.000 0.286 45 S C -0.884 173.856 174.600 0.233 0.000 1.098 45 S CA -0.710 57.644 58.200 0.256 0.000 0.930 45 S CB 1.678 65.013 63.200 0.225 0.000 1.070 45 S HN 1.332 nan 8.310 nan 0.000 0.480 46 L N 4.058 125.441 121.223 0.267 0.000 2.295 46 L HA 0.418 4.758 4.340 0.000 0.000 0.288 46 L C 0.450 177.432 176.870 0.187 0.000 1.079 46 L CA -0.488 54.485 54.840 0.220 0.000 0.830 46 L CB 0.238 42.428 42.059 0.217 0.000 1.200 46 L HN 0.993 nan 8.230 nan 0.000 0.438 47 I N 1.230 121.894 120.570 0.156 0.000 3.956 47 I HA 0.267 4.437 4.170 0.000 0.000 0.333 47 I C 0.484 176.651 176.117 0.084 0.000 1.302 47 I CA -0.049 61.307 61.300 0.093 0.000 1.122 47 I CB 0.549 38.596 38.000 0.077 0.000 1.013 47 I HN 0.516 nan 8.210 nan 0.000 0.405 48 S N 1.144 116.922 115.700 0.130 0.000 2.627 48 S HA 0.118 4.588 4.470 0.000 0.000 0.268 48 S C -0.428 174.250 174.600 0.130 0.000 1.130 48 S CA -0.046 58.232 58.200 0.129 0.000 0.819 48 S CB 1.009 64.341 63.200 0.220 0.000 1.100 48 S HN 0.430 nan 8.310 nan 0.000 0.465 49 D N 0.846 121.307 120.400 0.102 0.000 2.378 49 D HA 0.023 4.664 4.640 0.000 0.000 0.227 49 D C 0.900 177.233 176.300 0.055 0.000 1.012 49 D CA 0.361 54.404 54.000 0.073 0.000 0.905 49 D CB -0.058 40.775 40.800 0.054 0.000 0.895 49 D HN 0.486 nan 8.370 nan 0.000 0.532 50 R N -1.515 119.029 120.500 0.073 0.000 2.519 50 R HA 0.179 4.520 4.340 0.000 0.000 0.375 50 R C -1.209 174.922 176.300 -0.281 0.000 0.926 50 R CA -0.477 55.564 56.100 -0.097 0.000 1.166 50 R CB 0.540 30.749 30.300 -0.152 0.000 1.626 50 R HN -0.047 nan 8.270 nan 0.000 0.529 51 W N 0.366 121.686 121.300 0.033 0.000 2.781 51 W HA 0.477 5.137 4.660 0.000 0.000 0.333 51 W C -0.864 175.691 176.519 0.060 0.000 1.047 51 W CA -0.672 56.695 57.345 0.037 0.000 1.236 51 W CB 1.969 31.428 29.460 -0.001 0.000 1.394 51 W HN -0.328 nan 8.180 nan 0.000 0.466 52 V N 4.998 125.087 119.914 0.291 0.000 2.459 52 V HA 0.428 4.548 4.120 0.000 0.000 0.295 52 V C -0.718 175.530 176.094 0.256 0.000 1.029 52 V CA -1.017 61.422 62.300 0.231 0.000 0.874 52 V CB 1.513 33.437 31.823 0.169 0.000 0.985 52 V HN 0.347 nan 8.190 nan 0.000 0.438 53 L N 4.845 126.204 121.223 0.226 0.000 2.295 53 L HA 0.843 5.183 4.340 0.000 0.000 0.285 53 L C -0.020 176.965 176.870 0.193 0.000 1.035 53 L CA 0.996 55.968 54.840 0.221 0.000 0.806 53 L CB 1.665 43.841 42.059 0.195 0.000 1.214 53 L HN 0.842 nan 8.230 nan 0.000 0.426 54 T N 2.996 117.659 114.554 0.181 0.000 2.731 54 T HA 0.810 5.160 4.350 0.000 0.000 0.300 54 T C -1.363 173.389 174.700 0.087 0.000 1.283 54 T CA -0.078 62.097 62.100 0.125 0.000 1.005 54 T CB 1.249 70.175 68.868 0.097 0.000 1.420 54 T HN 0.865 nan 8.240 nan 0.000 0.503 55 A N 0.810 123.637 122.820 0.012 0.000 2.331 55 A HA 0.712 5.032 4.320 0.000 0.000 0.283 55 A C 1.490 178.995 177.584 -0.133 0.000 1.142 55 A CA 0.238 52.254 52.037 -0.035 0.000 0.812 55 A CB 0.295 19.268 19.000 -0.044 0.000 1.074 55 A HN 1.202 nan 8.150 nan 0.000 0.497 56 A N 1.423 124.113 122.820 -0.216 0.000 1.978 56 A HA -0.185 4.135 4.320 0.000 0.000 0.220 56 A C 1.762 179.173 177.584 -0.288 0.000 1.170 56 A CA 1.815 53.605 52.037 -0.411 0.000 0.636 56 A CB -0.994 17.378 19.000 -1.048 0.000 0.810 56 A HN 1.109 nan 8.150 nan 0.000 0.448 57 H N -2.041 116.934 119.070 -0.159 0.000 2.561 57 H HA -0.028 4.529 4.556 0.000 0.000 0.278 57 H C 1.483 176.831 175.328 0.033 0.000 1.014 57 H CA 1.227 57.307 56.048 0.053 0.000 1.211 57 H CB -0.614 29.247 29.762 0.166 0.000 1.365 57 H HN 0.417 nan 8.280 nan 0.000 0.594 58 c N 1.067 119.496 118.600 -0.284 0.000 2.514 58 c HA 0.294 4.864 4.570 0.000 0.000 0.271 58 c C 1.271 175.316 174.090 -0.075 0.000 1.399 58 c CA -0.256 55.947 56.329 -0.209 0.000 1.765 58 c CB -0.627 41.757 42.510 -0.209 0.000 1.893 58 c HN 0.356 nan 8.230 nan 0.000 0.531 59 L N -0.442 120.750 121.223 -0.053 0.000 2.286 59 L HA 0.472 4.812 4.340 0.000 0.000 0.265 59 L C 0.151 177.012 176.870 -0.014 0.000 1.012 59 L CA -0.179 54.647 54.840 -0.024 0.000 0.818 59 L CB 1.314 43.365 42.059 -0.013 0.000 1.337 59 L HN -0.088 nan 8.230 nan 0.000 0.438 60 T N -1.020 113.526 114.554 -0.014 0.000 2.936 60 T HA 0.205 4.555 4.350 0.000 0.000 0.282 60 T C 1.196 175.887 174.700 -0.015 0.000 1.003 60 T CA -0.684 61.406 62.100 -0.017 0.000 1.005 60 T CB 2.152 71.009 68.868 -0.018 0.000 1.097 60 T HN 0.277 nan 8.240 nan 0.000 0.532 61 V N 1.075 120.975 119.914 -0.023 0.000 2.392 61 V HA -0.162 3.958 4.120 0.000 0.000 0.249 61 V C 1.979 178.064 176.094 -0.016 0.000 1.059 61 V CA 1.829 64.115 62.300 -0.023 0.000 1.051 61 V CB -0.458 31.342 31.823 -0.038 0.000 0.658 61 V HN 0.826 nan 8.190 nan 0.000 0.455 62 D N -0.388 120.003 120.400 -0.016 0.000 2.371 62 D HA -0.089 4.552 4.640 0.000 0.000 0.221 62 D C 1.447 177.743 176.300 -0.006 0.000 0.986 62 D CA 0.830 54.823 54.000 -0.012 0.000 0.899 62 D CB 0.042 40.834 40.800 -0.014 0.000 0.902 62 D HN 0.569 nan 8.370 nan 0.000 0.530 63 D N -0.157 120.241 120.400 -0.003 0.000 2.380 63 D HA 0.085 4.725 4.640 0.000 0.000 0.212 63 D C 1.096 177.405 176.300 0.015 0.000 1.021 63 D CA 0.100 54.101 54.000 0.003 0.000 0.884 63 D CB 1.373 42.171 40.800 -0.003 0.000 1.001 63 D HN 0.173 nan 8.370 nan 0.000 0.506 64 L N 0.805 122.038 121.223 0.017 0.000 2.431 64 L HA 0.559 4.899 4.340 0.000 0.000 0.260 64 L C -0.196 176.701 176.870 0.045 0.000 1.098 64 L CA -0.621 54.240 54.840 0.035 0.000 0.800 64 L CB 1.485 43.562 42.059 0.030 0.000 1.210 64 L HN -0.106 nan 8.230 nan 0.000 0.465 65 L N 0.036 121.305 121.223 0.075 0.000 2.653 65 L HA 0.625 4.965 4.340 0.000 0.000 0.257 65 L C -1.742 175.186 176.870 0.097 0.000 0.969 65 L CA -0.556 54.325 54.840 0.067 0.000 0.869 65 L CB 2.342 44.439 42.059 0.064 0.000 1.439 65 L HN 0.251 nan 8.230 nan 0.000 0.414 66 V N 3.030 122.978 119.914 0.058 0.000 2.680 66 V HA 0.642 4.762 4.120 0.000 0.000 0.309 66 V C -0.724 175.385 176.094 0.025 0.000 1.052 66 V CA -0.527 61.816 62.300 0.071 0.000 0.908 66 V CB 2.114 33.977 31.823 0.066 0.000 1.001 66 V HN 0.709 nan 8.190 nan 0.000 0.431 67 R N 4.683 125.199 120.500 0.028 0.000 2.435 67 R HA 0.665 5.006 4.340 0.000 0.000 0.308 67 R C -1.226 175.089 176.300 0.024 0.000 0.975 67 R CA -0.392 55.687 56.100 -0.035 0.000 0.867 67 R CB 1.739 31.926 30.300 -0.188 0.000 1.171 67 R HN 0.589 nan 8.270 nan 0.000 0.470 68 I N 0.449 121.043 120.570 0.040 0.000 2.707 68 I HA 0.438 4.608 4.170 0.000 0.000 0.309 68 I C 1.163 177.320 176.117 0.066 0.000 1.001 68 I CA -0.535 60.815 61.300 0.083 0.000 1.129 68 I CB 1.905 39.960 38.000 0.091 0.000 1.308 68 I HN 0.862 nan 8.210 nan 0.000 0.466 69 G N 2.752 111.616 108.800 0.107 0.000 2.148 69 G HA2 -0.231 3.729 3.960 0.000 0.000 0.254 69 G HA3 -0.231 3.729 3.960 0.000 0.000 0.254 69 G C 0.184 175.128 174.900 0.074 0.000 0.981 69 G CA -0.110 45.051 45.100 0.101 0.000 0.670 69 G HN 0.616 nan 8.290 nan 0.000 0.528 70 K N -1.616 118.858 120.400 0.124 0.000 2.117 70 K HA 0.617 4.937 4.320 0.000 0.000 0.240 70 K C 0.796 177.627 176.600 0.385 0.000 1.031 70 K CA -0.139 56.217 56.287 0.116 0.000 0.909 70 K CB 0.854 33.299 32.500 -0.092 0.000 1.097 70 K HN 0.292 nan 8.250 nan 0.000 0.492 71 H N -1.334 117.877 119.070 0.236 0.000 2.636 71 H HA 0.140 4.696 4.556 0.000 0.000 0.202 71 H C -0.271 175.307 175.328 0.417 0.000 0.870 71 H CA 0.106 56.355 56.048 0.334 0.000 0.943 71 H CB 0.611 30.443 29.762 0.116 0.000 1.259 71 H HN 0.406 nan 8.280 nan 0.000 0.440 72 S N 0.596 116.393 115.700 0.161 0.000 2.525 72 S HA 0.242 4.712 4.470 0.000 0.000 0.278 72 S C 1.218 175.727 174.600 -0.152 0.000 1.234 72 S CA -0.548 57.682 58.200 0.049 0.000 1.058 72 S CB 1.148 64.363 63.200 0.026 0.000 0.983 72 S HN 0.490 nan 8.310 nan 0.000 0.495 73 R N 1.694 122.091 120.500 -0.173 0.000 2.090 73 R HA -0.063 4.277 4.340 0.000 0.000 0.228 73 R C 1.798 177.984 176.300 -0.190 0.000 1.110 73 R CA 2.114 57.974 56.100 -0.400 0.000 0.973 73 R CB -0.521 29.712 30.300 -0.112 0.000 0.869 73 R HN 0.890 nan 8.270 nan 0.000 0.440 74 T N -1.591 112.915 114.554 -0.080 0.000 2.898 74 T HA 0.130 4.480 4.350 0.000 0.000 0.241 74 T C 0.903 175.582 174.700 -0.035 0.000 1.024 74 T CA -0.277 61.805 62.100 -0.030 0.000 1.174 74 T CB -0.269 68.600 68.868 0.001 0.000 0.873 74 T HN 0.076 nan 8.240 nan 0.000 0.422 75 R N 1.525 122.009 120.500 -0.027 0.000 2.537 75 R HA 0.161 4.501 4.340 0.000 0.000 0.281 75 R C 0.095 176.378 176.300 -0.029 0.000 0.988 75 R CA -0.165 55.926 56.100 -0.015 0.000 1.077 75 R CB 0.073 30.362 30.300 -0.019 0.000 0.932 75 R HN 0.493 nan 8.270 nan 0.000 0.409 76 Y N 3.368 123.608 120.300 -0.101 0.000 2.675 76 Y HA 0.250 4.800 4.550 0.000 0.000 0.446 76 Y C 0.101 175.941 175.900 -0.100 0.000 1.418 76 Y CA -0.523 57.504 58.100 -0.123 0.000 1.932 76 Y CB 0.645 39.035 38.460 -0.117 0.000 1.777 76 Y HN 0.544 nan 8.280 nan 0.000 0.650 77 R N 1.041 121.144 120.500 -0.663 0.000 2.548 77 R HA 0.411 4.751 4.340 0.000 0.000 0.280 77 R C -1.389 174.739 176.300 -0.287 0.000 1.061 77 R CA -1.288 54.524 56.100 -0.480 0.000 0.915 77 R CB 1.421 31.644 30.300 -0.127 0.000 1.210 77 R HN 0.438 nan 8.270 nan 0.000 0.442 78 K N 1.600 121.873 120.400 -0.210 0.000 4.856 78 K HA -0.170 4.150 4.320 0.000 0.000 0.306 78 K C -0.638 175.855 176.600 -0.179 0.000 0.895 78 K CA 1.045 57.252 56.287 -0.133 0.000 0.963 78 K CB -1.079 31.380 32.500 -0.069 0.000 1.737 78 K HN 0.684 nan 8.250 nan 0.000 0.424 79 V N -0.878 118.911 119.914 -0.208 0.000 4.573 79 V HA -0.043 4.077 4.120 0.000 0.000 0.157 79 V C 0.241 176.224 176.094 -0.185 0.000 1.413 79 V CA 0.584 62.712 62.300 -0.288 0.000 0.833 79 V CB -0.219 31.287 31.823 -0.529 0.000 0.926 79 V HN 0.603 nan 8.190 nan 0.000 0.613 80 E N 1.645 121.706 120.200 -0.232 0.000 2.366 80 E HA 0.381 4.731 4.350 0.000 0.000 0.266 80 E C -0.707 175.845 176.600 -0.079 0.000 1.051 80 E CA 0.152 56.450 56.400 -0.170 0.000 0.884 80 E CB 1.363 30.887 29.700 -0.294 0.000 1.006 80 E HN 0.097 nan 8.360 nan 0.000 0.417 81 K N 4.727 125.115 120.400 -0.020 0.000 2.601 81 K HA 0.351 4.671 4.320 0.000 0.000 0.249 81 K C -1.059 175.553 176.600 0.019 0.000 0.966 81 K CA -0.484 55.813 56.287 0.016 0.000 0.827 81 K CB 0.781 33.296 32.500 0.025 0.000 1.178 81 K HN 0.513 nan 8.250 nan 0.000 0.437 82 I N 2.079 122.665 120.570 0.027 0.000 2.428 82 I HA 0.530 4.700 4.170 0.000 0.000 0.296 82 I C 0.564 176.679 176.117 -0.003 0.000 0.985 82 I CA -0.261 61.038 61.300 -0.002 0.000 1.260 82 I CB 1.924 39.914 38.000 -0.018 0.000 1.389 82 I HN 0.567 nan 8.210 nan 0.000 0.484 83 S N 5.959 121.655 115.700 -0.006 0.000 2.607 83 S HA 0.719 5.189 4.470 0.000 0.000 0.273 83 S C -0.970 173.625 174.600 -0.009 0.000 1.148 83 S CA -0.787 57.409 58.200 -0.007 0.000 0.833 83 S CB 1.534 64.733 63.200 -0.002 0.000 1.130 83 S HN 0.505 nan 8.310 nan 0.000 0.470 84 M N 2.899 122.489 119.600 -0.017 0.000 2.508 84 M HA 0.506 4.986 4.480 0.000 0.000 0.327 84 M C -0.813 175.470 176.300 -0.028 0.000 1.160 84 M CA -0.686 54.603 55.300 -0.017 0.000 0.980 84 M CB 1.600 34.188 32.600 -0.021 0.000 1.693 84 M HN 0.509 nan 8.290 nan 0.000 0.452 85 L N 0.749 121.957 121.223 -0.025 0.000 2.453 85 L HA 0.134 4.475 4.340 0.000 0.000 0.261 85 L C 0.513 177.347 176.870 -0.060 0.000 1.179 85 L CA 0.036 54.850 54.840 -0.043 0.000 0.813 85 L CB 0.393 42.437 42.059 -0.025 0.000 1.110 85 L HN 0.769 nan 8.230 nan 0.000 0.466 86 D N -0.133 120.214 120.400 -0.088 0.000 2.615 86 D HA 0.164 4.804 4.640 0.000 0.000 0.259 86 D C 0.199 176.442 176.300 -0.096 0.000 0.999 86 D CA 0.949 54.895 54.000 -0.090 0.000 0.938 86 D CB 0.592 41.322 40.800 -0.116 0.000 1.121 86 D HN 0.467 nan 8.370 nan 0.000 0.487 87 K N -0.227 120.101 120.400 -0.120 0.000 2.546 87 K HA 0.636 4.956 4.320 0.000 0.000 0.264 87 K C -1.248 175.229 176.600 -0.204 0.000 0.937 87 K CA -0.587 55.580 56.287 -0.200 0.000 0.833 87 K CB 0.744 33.077 32.500 -0.279 0.000 1.378 87 K HN 0.148 nan 8.250 nan 0.000 0.432 88 I N 1.725 122.141 120.570 -0.257 0.000 2.441 88 I HA 0.594 4.764 4.170 0.000 0.000 0.295 88 I C -1.140 174.852 176.117 -0.209 0.000 0.994 88 I CA -1.268 59.975 61.300 -0.096 0.000 1.144 88 I CB 1.731 39.717 38.000 -0.024 0.000 1.314 88 I HN 0.712 nan 8.210 nan 0.000 0.445 89 Y N 5.952 126.377 120.300 0.209 0.000 2.326 89 Y HA 0.562 5.112 4.550 0.000 0.000 0.329 89 Y C -0.244 175.880 175.900 0.373 0.000 0.973 89 Y CA -0.553 57.721 58.100 0.289 0.000 1.162 89 Y CB 1.515 40.158 38.460 0.305 0.000 1.147 89 Y HN 0.296 nan 8.280 nan 0.000 0.456 90 I N 3.423 124.246 120.570 0.422 0.000 2.404 90 I HA 0.197 4.367 4.170 0.000 0.000 0.293 90 I C 0.037 176.319 176.117 0.275 0.000 0.992 90 I CA -1.025 60.443 61.300 0.281 0.000 1.149 90 I CB 1.075 39.178 38.000 0.173 0.000 1.315 90 I HN 0.612 nan 8.210 nan 0.000 0.446 91 H N 8.197 127.176 119.070 -0.151 0.000 3.094 91 H HA 0.008 4.564 4.556 0.000 0.000 0.320 91 H C -1.882 173.422 175.328 -0.039 0.000 1.000 91 H CA -0.950 54.827 56.048 -0.453 0.000 1.413 91 H CB 1.227 30.466 29.762 -0.872 0.000 1.405 91 H HN 0.346 nan 8.280 nan 0.000 0.586 92 P HA -0.080 nan 4.420 nan 0.000 0.219 92 P C 0.633 178.103 177.300 0.283 0.000 1.146 92 P CA 1.560 64.810 63.100 0.250 0.000 0.808 92 P CB 0.251 32.050 31.700 0.165 0.000 0.779 93 R N -2.236 118.515 120.500 0.419 0.000 2.466 93 R HA 0.116 4.456 4.340 0.000 0.000 0.279 93 R C 0.087 176.370 176.300 -0.028 0.000 0.976 93 R CA -0.503 55.651 56.100 0.091 0.000 1.081 93 R CB -0.363 29.940 30.300 0.005 0.000 1.215 93 R HN 0.182 nan 8.270 nan 0.000 0.546 94 Y N 2.451 122.721 120.300 -0.050 0.000 2.754 94 Y HA 0.007 4.557 4.550 0.000 0.000 0.349 94 Y C -0.108 175.798 175.900 0.011 0.000 1.179 94 Y CA -1.022 57.054 58.100 -0.041 0.000 1.538 94 Y CB -0.188 38.310 38.460 0.064 0.000 1.200 94 Y HN -0.100 nan 8.280 nan 0.000 0.522 95 N N 8.491 127.006 118.700 -0.309 0.000 2.555 95 N HA -0.008 4.732 4.740 0.000 0.000 0.244 95 N C -0.253 174.891 175.510 -0.610 0.000 1.114 95 N CA -0.493 52.270 53.050 -0.478 0.000 0.963 95 N CB -0.124 38.175 38.487 -0.315 0.000 1.276 95 N HN 0.811 nan 8.380 nan 0.000 0.510 96 W N 4.126 124.949 121.300 -0.794 0.000 2.564 96 W HA 0.219 4.879 4.660 0.000 0.000 0.447 96 W C 0.715 177.041 176.519 -0.321 0.000 0.701 96 W CA -0.685 56.289 57.345 -0.618 0.000 2.223 96 W CB -0.993 28.109 29.460 -0.597 0.000 0.990 96 W HN 0.623 nan 8.180 nan 0.000 0.698 97 E N 2.561 122.554 120.200 -0.344 0.000 3.883 97 E HA -0.433 3.917 4.350 0.000 0.000 0.217 97 E C 1.026 177.438 176.600 -0.314 0.000 1.230 97 E CA 3.361 59.584 56.400 -0.296 0.000 2.071 97 E CB -1.036 28.494 29.700 -0.283 0.000 1.857 97 E HN 0.498 nan 8.360 nan 0.000 0.270 98 N N -0.272 118.238 118.700 -0.317 0.000 2.167 98 N HA 0.132 4.872 4.740 0.000 0.000 0.234 98 N C 0.298 175.601 175.510 -0.345 0.000 1.312 98 N CA 0.580 53.393 53.050 -0.395 0.000 0.861 98 N CB 0.181 38.493 38.487 -0.290 0.000 1.217 98 N HN 0.459 nan 8.380 nan 0.000 0.504 99 L N 0.162 121.255 121.223 -0.216 0.000 3.717 99 L HA -0.226 4.114 4.340 0.000 0.000 0.411 99 L C -0.611 176.340 176.870 0.136 0.000 1.233 99 L CA 0.570 55.422 54.840 0.021 0.000 0.917 99 L CB -1.606 40.501 42.059 0.080 0.000 1.902 99 L HN 0.259 nan 8.230 nan 0.000 0.894 100 D N 1.215 121.624 120.400 0.016 0.000 2.414 100 D HA 0.214 4.855 4.640 0.000 0.000 0.242 100 D C 0.905 177.241 176.300 0.060 0.000 1.129 100 D CA 0.369 54.383 54.000 0.023 0.000 0.885 100 D CB 0.468 41.231 40.800 -0.062 0.000 1.198 100 D HN 0.203 nan 8.370 nan 0.000 0.437 101 R N 1.586 122.085 120.500 -0.002 0.000 3.336 101 R HA -0.203 4.137 4.340 0.000 0.000 0.260 101 R C -0.778 175.535 176.300 0.022 0.000 1.032 101 R CA 0.474 56.499 56.100 -0.124 0.000 0.693 101 R CB -1.562 28.442 30.300 -0.494 0.000 1.134 101 R HN 0.440 nan 8.270 nan 0.000 0.433 102 D N 1.402 121.870 120.400 0.114 0.000 2.545 102 D HA 0.296 4.936 4.640 0.000 0.000 0.227 102 D C -0.199 176.083 176.300 -0.030 0.000 1.150 102 D CA 0.195 54.232 54.000 0.061 0.000 1.046 102 D CB 0.087 41.030 40.800 0.238 0.000 1.098 102 D HN 0.390 nan 8.370 nan 0.000 0.502 103 I N 0.994 121.482 120.570 -0.136 0.000 2.752 103 I HA 0.655 4.825 4.170 0.000 0.000 0.295 103 I C -1.807 174.293 176.117 -0.028 0.000 1.219 103 I CA -0.645 60.635 61.300 -0.034 0.000 1.030 103 I CB 1.795 39.805 38.000 0.017 0.000 1.259 103 I HN 0.255 nan 8.210 nan 0.000 0.423 104 A N 7.261 130.185 122.820 0.173 0.000 2.547 104 A HA 0.746 5.067 4.320 0.000 0.000 0.297 104 A C -2.060 175.778 177.584 0.422 0.000 1.056 104 A CA -0.479 51.748 52.037 0.316 0.000 0.688 104 A CB 1.632 20.719 19.000 0.144 0.000 1.282 104 A HN 0.625 nan 8.150 nan 0.000 0.400 105 L N 1.837 123.389 121.223 0.549 0.000 2.317 105 L HA 0.561 4.902 4.340 0.000 0.000 0.281 105 L C -1.265 175.908 176.870 0.505 0.000 1.024 105 L CA -0.888 54.242 54.840 0.484 0.000 0.810 105 L CB 1.651 43.926 42.059 0.360 0.000 1.240 105 L HN 0.559 nan 8.230 nan 0.000 0.427 106 L N 4.237 125.692 121.223 0.388 0.000 2.325 106 L HA 0.401 4.741 4.340 0.000 0.000 0.281 106 L C -0.122 176.792 176.870 0.074 0.000 1.004 106 L CA -0.277 54.698 54.840 0.224 0.000 0.823 106 L CB 1.443 43.590 42.059 0.146 0.000 1.236 106 L HN 0.406 nan 8.230 nan 0.000 0.415 107 K N 4.229 124.554 120.400 -0.125 0.000 2.234 107 K HA 0.518 4.839 4.320 0.000 0.000 0.277 107 K C -0.662 175.740 176.600 -0.331 0.000 1.038 107 K CA -0.531 55.399 56.287 -0.595 0.000 0.888 107 K CB 0.640 32.685 32.500 -0.759 0.000 1.091 107 K HN 0.533 nan 8.250 nan 0.000 0.467 108 L N 4.606 125.641 121.223 -0.313 0.000 2.439 108 L HA 0.066 4.406 4.340 0.000 0.000 0.269 108 L C 1.719 178.490 176.870 -0.165 0.000 1.179 108 L CA -0.008 54.730 54.840 -0.169 0.000 0.828 108 L CB 0.648 42.638 42.059 -0.114 0.000 1.106 108 L HN 0.793 nan 8.230 nan 0.000 0.467 109 K N 2.191 122.530 120.400 -0.102 0.000 2.057 109 K HA -0.082 4.238 4.320 0.000 0.000 0.207 109 K C 0.722 177.279 176.600 -0.072 0.000 1.049 109 K CA 1.400 57.638 56.287 -0.082 0.000 0.931 109 K CB 0.177 32.645 32.500 -0.054 0.000 0.714 109 K HN 0.692 nan 8.250 nan 0.000 0.440 110 R N 1.430 121.894 120.500 -0.059 0.000 2.575 110 R HA 0.370 4.710 4.340 0.000 0.000 0.293 110 R C -2.900 173.377 176.300 -0.038 0.000 0.983 110 R CA -1.937 54.138 56.100 -0.042 0.000 0.887 110 R CB 0.411 30.696 30.300 -0.025 0.000 1.184 110 R HN 0.062 nan 8.270 nan 0.000 0.445 111 P HA 0.058 nan 4.420 nan 0.000 0.261 111 P C -0.031 177.271 177.300 0.003 0.000 1.183 111 P CA -0.074 63.018 63.100 -0.014 0.000 0.761 111 P CB 0.403 32.103 31.700 0.000 0.000 0.785 112 I N 2.067 122.645 120.570 0.013 0.000 2.638 112 I HA 0.090 4.260 4.170 0.000 0.000 0.286 112 I C 0.619 176.757 176.117 0.036 0.000 1.088 112 I CA -0.438 60.878 61.300 0.026 0.000 1.397 112 I CB 0.664 38.687 38.000 0.038 0.000 1.414 112 I HN 0.324 nan 8.210 nan 0.000 0.566 113 E N 6.746 126.969 120.200 0.039 0.000 2.089 113 E HA 0.205 4.555 4.350 0.000 0.000 0.284 113 E C -1.037 175.600 176.600 0.061 0.000 1.023 113 E CA -0.880 55.547 56.400 0.045 0.000 0.819 113 E CB 0.893 30.616 29.700 0.038 0.000 1.076 113 E HN 0.404 nan 8.360 nan 0.000 0.396 114 L N 3.289 124.554 121.223 0.071 0.000 2.482 114 L HA 0.136 4.476 4.340 0.000 0.000 0.273 114 L C 0.739 177.664 176.870 0.092 0.000 1.228 114 L CA 0.636 55.535 54.840 0.098 0.000 0.827 114 L CB 0.874 43.007 42.059 0.124 0.000 1.099 114 L HN 0.770 nan 8.230 nan 0.000 0.494 115 S N -0.624 115.136 115.700 0.099 0.000 2.873 115 S HA 0.387 4.857 4.470 0.000 0.000 0.303 115 S C 0.156 174.742 174.600 -0.023 0.000 1.222 115 S CA -0.547 57.691 58.200 0.063 0.000 0.923 115 S CB 0.484 63.757 63.200 0.121 0.000 1.286 115 S HN 0.444 nan 8.310 nan 0.000 0.571 116 D N -0.036 120.271 120.400 -0.154 0.000 2.317 116 D HA 0.163 4.803 4.640 0.000 0.000 0.211 116 D C 0.599 176.529 176.300 -0.617 0.000 0.966 116 D CA 1.151 54.881 54.000 -0.449 0.000 0.876 116 D CB -0.227 40.169 40.800 -0.674 0.000 0.927 116 D HN 0.570 nan 8.370 nan 0.000 0.519 117 Y N -0.548 119.721 120.300 -0.052 0.000 2.481 117 Y HA 0.371 4.921 4.550 0.000 0.000 0.247 117 Y C 0.613 176.491 175.900 -0.037 0.000 1.151 117 Y CA -0.197 57.865 58.100 -0.065 0.000 1.238 117 Y CB 0.924 39.352 38.460 -0.054 0.000 1.179 117 Y HN -0.215 nan 8.280 nan 0.000 0.524 118 I N 0.396 121.035 120.570 0.115 0.000 2.468 118 I HA 0.353 4.523 4.170 0.000 0.000 0.285 118 I C -1.280 174.945 176.117 0.180 0.000 1.039 118 I CA -0.569 60.806 61.300 0.124 0.000 1.074 118 I CB 1.579 39.653 38.000 0.122 0.000 1.228 118 I HN 0.021 nan 8.210 nan 0.000 0.436 119 H N 6.690 125.798 119.070 0.064 0.000 3.086 119 H HA 0.450 5.006 4.556 0.000 0.000 0.353 119 H C -2.955 172.533 175.328 0.266 0.000 1.134 119 H CA -1.286 54.834 56.048 0.119 0.000 1.248 119 H CB 2.976 32.782 29.762 0.074 0.000 1.878 119 H HN 0.196 nan 8.280 nan 0.000 0.527 120 P HA 0.110 nan 4.420 nan 0.000 0.272 120 P C -0.958 176.413 177.300 0.118 0.000 1.230 120 P CA -0.353 62.755 63.100 0.014 0.000 0.788 120 P CB 0.938 32.565 31.700 -0.121 0.000 0.949 121 V N 2.325 122.228 119.914 -0.018 0.000 2.850 121 V HA 0.348 4.469 4.120 0.000 0.000 0.315 121 V C -0.514 175.402 176.094 -0.297 0.000 1.064 121 V CA -0.634 61.413 62.300 -0.420 0.000 0.979 121 V CB 1.405 32.642 31.823 -0.976 0.000 1.039 121 V HN 0.634 nan 8.190 nan 0.000 0.452 122 C N 5.374 124.437 119.300 -0.396 0.000 2.466 122 C HA 0.502 4.963 4.460 0.000 0.000 0.379 122 C C 0.225 175.109 174.990 -0.177 0.000 1.251 122 C CA -0.825 57.974 59.018 -0.365 0.000 2.263 122 C CB 0.065 27.319 27.740 -0.812 0.000 2.511 122 C HN 0.729 nan 8.230 nan 0.000 0.573 123 L N 4.712 125.926 121.223 -0.014 0.000 2.343 123 L HA 0.420 4.760 4.340 0.000 0.000 0.275 123 L C -1.770 175.281 176.870 0.301 0.000 1.056 123 L CA -1.332 53.585 54.840 0.128 0.000 0.804 123 L CB 1.245 43.364 42.059 0.100 0.000 1.203 123 L HN 0.460 nan 8.230 nan 0.000 0.440 124 P HA 0.104 nan 4.420 nan 0.000 0.274 124 P C -1.644 175.774 177.300 0.196 0.000 1.231 124 P CA -0.311 62.921 63.100 0.219 0.000 0.790 124 P CB 1.012 32.751 31.700 0.064 0.000 0.951 125 D N -0.124 120.251 120.400 -0.042 0.000 2.374 125 D HA 0.257 4.897 4.640 0.000 0.000 0.239 125 D C 1.176 177.244 176.300 -0.387 0.000 0.991 125 D CA -0.717 53.289 54.000 0.011 0.000 0.960 125 D CB 1.200 42.026 40.800 0.043 0.000 1.284 125 D HN 0.210 nan 8.370 nan 0.000 0.512 126 K N 0.243 120.533 120.400 -0.183 0.000 2.032 126 K HA -0.322 3.998 4.320 0.000 0.000 0.218 126 K C 2.504 178.913 176.600 -0.318 0.000 1.054 126 K CA 3.863 59.985 56.287 -0.274 0.000 0.941 126 K CB -2.065 30.479 32.500 0.072 0.000 0.720 126 K HN 0.722 nan 8.250 nan 0.000 0.449 127 Q N 0.459 120.142 119.800 -0.195 0.000 2.014 127 Q HA -0.074 4.266 4.340 0.000 0.000 0.207 127 Q C 1.986 177.828 176.000 -0.264 0.000 0.993 127 Q CA 1.770 57.467 55.803 -0.177 0.000 0.850 127 Q CB -1.668 26.998 28.738 -0.119 0.000 0.916 127 Q HN 0.763 nan 8.270 nan 0.000 0.417 128 T N 1.134 115.479 114.554 -0.348 0.000 2.778 128 T HA 0.329 4.679 4.350 0.000 0.000 0.282 128 T C 0.985 175.412 174.700 -0.455 0.000 0.983 128 T CA 0.852 62.673 62.100 -0.465 0.000 1.193 128 T CB -0.167 68.258 68.868 -0.737 0.000 0.938 128 T HN 0.698 nan 8.240 nan 0.000 0.523 129 L N 0.780 121.894 121.223 -0.181 0.000 2.346 129 L HA -0.156 4.184 4.340 0.000 0.000 0.468 129 L C 0.594 177.357 176.870 -0.178 0.000 0.714 129 L CA 0.504 55.319 54.840 -0.041 0.000 3.079 129 L CB -1.067 40.917 42.059 -0.126 0.000 0.758 129 L HN 0.522 nan 8.230 nan 0.000 0.731 130 L N 3.385 124.306 121.223 -0.503 0.000 2.415 130 L HA 0.203 4.543 4.340 0.000 0.000 0.269 130 L C -0.143 176.265 176.870 -0.770 0.000 1.244 130 L CA 0.392 54.904 54.840 -0.547 0.000 1.113 130 L CB -0.450 41.337 42.059 -0.453 0.000 1.352 130 L HN 0.144 nan 8.230 nan 0.000 0.433 131 H N 1.317 120.087 119.070 -0.501 0.000 2.865 131 H HA 0.415 4.971 4.556 0.000 0.000 0.362 131 H C -0.198 174.740 175.328 -0.650 0.000 1.114 131 H CA -1.042 54.573 56.048 -0.721 0.000 1.208 131 H CB 1.828 30.831 29.762 -1.265 0.000 1.727 131 H HN 0.454 nan 8.280 nan 0.000 0.534 132 A N 1.002 123.657 122.820 -0.274 0.000 2.531 132 A HA 0.416 4.736 4.320 0.000 0.000 0.236 132 A C 1.439 178.931 177.584 -0.153 0.000 1.062 132 A CA 1.251 53.178 52.037 -0.183 0.000 0.760 132 A CB -0.442 18.479 19.000 -0.132 0.000 0.995 132 A HN 1.159 nan 8.150 nan 0.000 0.501 133 G N 0.996 109.782 108.800 -0.023 0.000 2.345 133 G HA2 -0.190 3.771 3.960 0.000 0.000 0.218 133 G HA3 -0.190 3.771 3.960 0.000 0.000 0.218 133 G C 0.098 175.163 174.900 0.274 0.000 1.058 133 G CA 0.075 45.237 45.100 0.104 0.000 0.632 133 G HN 0.741 nan 8.290 nan 0.000 0.508 134 F N 3.192 123.143 119.950 0.002 0.000 2.538 134 F HA 0.449 4.977 4.527 0.000 0.000 0.371 134 F C 1.241 177.035 175.800 -0.009 0.000 1.087 134 F CA -0.509 57.486 58.000 -0.008 0.000 1.250 134 F CB 0.564 39.551 39.000 -0.022 0.000 1.110 134 F HN 0.071 nan 8.300 nan 0.000 0.570 135 K N 1.950 122.437 120.400 0.144 0.000 2.144 135 K HA 0.629 4.949 4.320 0.000 0.000 0.270 135 K C 0.480 177.076 176.600 -0.007 0.000 1.005 135 K CA -0.508 55.818 56.287 0.065 0.000 0.932 135 K CB 1.444 33.967 32.500 0.039 0.000 1.021 135 K HN 0.803 nan 8.250 nan 0.000 0.462 136 G N 1.051 109.786 108.800 -0.110 0.000 2.788 136 G HA2 0.520 4.480 3.960 0.000 0.000 0.293 136 G HA3 0.520 4.480 3.960 0.000 0.000 0.293 136 G C -1.371 173.179 174.900 -0.583 0.000 1.305 136 G CA -0.666 44.083 45.100 -0.586 0.000 1.005 136 G HN 0.514 nan 8.290 nan 0.000 0.496 137 R N -0.488 119.610 120.500 -0.670 0.000 2.534 137 R HA 0.635 4.975 4.340 0.000 0.000 0.301 137 R C -1.483 174.653 176.300 -0.273 0.000 0.961 137 R CA -0.420 55.500 56.100 -0.298 0.000 0.871 137 R CB 2.026 32.291 30.300 -0.058 0.000 1.170 137 R HN 0.329 nan 8.270 nan 0.000 0.446 138 V N 2.894 122.764 119.914 -0.074 0.000 2.680 138 V HA 0.570 4.690 4.120 0.000 0.000 0.309 138 V C -0.387 175.724 176.094 0.028 0.000 1.052 138 V CA -0.689 61.654 62.300 0.071 0.000 0.908 138 V CB 2.020 33.979 31.823 0.226 0.000 1.001 138 V HN 1.004 nan 8.190 nan 0.000 0.431 139 T N 0.223 114.791 114.554 0.024 0.000 2.909 139 T HA 0.945 5.295 4.350 0.000 0.000 0.299 139 T C -0.220 174.414 174.700 -0.110 0.000 1.073 139 T CA -0.398 61.651 62.100 -0.085 0.000 0.999 139 T CB 2.096 70.882 68.868 -0.137 0.000 1.098 139 T HN 1.441 nan 8.240 nan 0.000 0.477 140 G N -0.140 108.511 108.800 -0.249 0.000 2.368 140 G HA2 0.421 4.381 3.960 0.000 0.000 0.293 140 G HA3 0.421 4.381 3.960 0.000 0.000 0.293 140 G C -1.227 173.506 174.900 -0.279 0.000 1.467 140 G CA -0.855 44.115 45.100 -0.216 0.000 0.804 140 G HN 0.666 nan 8.290 nan 0.000 0.535 141 W N 1.088 122.408 121.300 0.034 0.000 3.102 141 W HA 0.358 5.018 4.660 0.000 0.000 0.401 141 W C 1.125 177.656 176.519 0.020 0.000 1.070 141 W CA -0.109 57.247 57.345 0.019 0.000 1.921 141 W CB 0.888 30.364 29.460 0.027 0.000 1.118 141 W HN 0.803 nan 8.180 nan 0.000 0.647 142 G N 1.480 110.390 108.800 0.182 0.000 2.651 142 G HA2 -0.011 3.949 3.960 0.000 0.000 0.260 142 G HA3 -0.011 3.949 3.960 0.000 0.000 0.260 142 G C 0.314 175.272 174.900 0.097 0.000 1.216 142 G CA -0.465 44.712 45.100 0.128 0.000 0.913 142 G HN -0.084 nan 8.290 nan 0.000 0.535 143 N N -0.637 118.109 118.700 0.077 0.000 2.294 143 N HA -0.038 4.702 4.740 0.000 0.000 0.248 143 N C 1.455 177.000 175.510 0.057 0.000 1.242 143 N CA 0.206 53.293 53.050 0.062 0.000 0.848 143 N CB 0.617 39.135 38.487 0.053 0.000 1.084 143 N HN 0.516 nan 8.380 nan 0.000 0.457 144 R N 0.748 121.278 120.500 0.050 0.000 2.275 144 R HA 0.070 4.410 4.340 0.000 0.000 0.199 144 R C 0.289 176.614 176.300 0.041 0.000 0.989 144 R CA 0.656 56.782 56.100 0.044 0.000 1.016 144 R CB 0.150 30.473 30.300 0.039 0.000 0.918 144 R HN 0.658 nan 8.270 nan 0.000 0.473 145 R N -0.667 119.858 120.500 0.041 0.000 2.741 145 R HA 0.220 4.560 4.340 0.000 0.000 0.274 145 R C -1.450 174.872 176.300 0.037 0.000 1.029 145 R CA -0.930 55.193 56.100 0.037 0.000 0.880 145 R CB 0.684 31.003 30.300 0.032 0.000 1.264 145 R HN -0.144 nan 8.270 nan 0.000 0.465 146 E N 1.503 121.724 120.200 0.035 0.000 2.406 146 E HA 0.090 4.440 4.350 0.000 0.000 0.258 146 E C -0.474 176.144 176.600 0.031 0.000 1.043 146 E CA 0.618 57.038 56.400 0.034 0.000 0.929 146 E CB 0.838 30.557 29.700 0.032 0.000 0.969 146 E HN 0.347 nan 8.360 nan 0.000 0.462 151 Q N 2.744 122.575 119.800 0.052 0.000 2.297 151 Q HA 0.418 4.758 4.340 0.000 0.000 0.267 151 Q C -2.465 173.585 176.000 0.082 0.000 1.006 151 Q CA -1.002 54.843 55.803 0.071 0.000 0.896 151 Q CB 1.381 30.157 28.738 0.063 0.000 1.186 151 Q HN 0.413 nan 8.270 nan 0.000 0.392 152 P HA -0.001 nan 4.420 nan 0.000 0.271 152 P C 0.414 177.800 177.300 0.143 0.000 1.216 152 P CA 0.089 63.253 63.100 0.107 0.000 0.776 152 P CB 0.796 32.556 31.700 0.100 0.000 0.881 153 S N 0.833 116.592 115.700 0.098 0.000 2.414 153 S HA 0.048 4.519 4.470 0.000 0.000 0.227 153 S C 0.746 175.415 174.600 0.116 0.000 1.022 153 S CA 0.465 58.718 58.200 0.089 0.000 0.958 153 S CB -0.149 63.084 63.200 0.055 0.000 0.797 153 S HN 0.245 nan 8.310 nan 0.000 0.493 154 V N 1.924 121.889 119.914 0.084 0.000 2.769 154 V HA 0.456 4.576 4.120 0.000 0.000 0.312 154 V C -0.328 175.712 176.094 -0.091 0.000 1.061 154 V CA -1.228 61.053 62.300 -0.030 0.000 0.931 154 V CB 1.825 33.552 31.823 -0.159 0.000 1.010 154 V HN 0.466 nan 8.190 nan 0.000 0.433 155 L N 4.511 125.553 121.223 -0.302 0.000 2.640 155 L HA 0.031 4.371 4.340 0.000 0.000 0.280 155 L C 0.315 176.932 176.870 -0.422 0.000 1.229 155 L CA 1.131 55.512 54.840 -0.766 0.000 0.919 155 L CB 0.074 41.674 42.059 -0.765 0.000 1.168 155 L HN 0.633 nan 8.230 nan 0.000 0.496 156 Q N 3.702 123.275 119.800 -0.378 0.000 2.205 156 Q HA 0.621 4.961 4.340 0.000 0.000 0.249 156 Q C -0.939 174.957 176.000 -0.173 0.000 0.948 156 Q CA -0.493 55.197 55.803 -0.188 0.000 0.895 156 Q CB 2.260 30.934 28.738 -0.107 0.000 1.249 156 Q HN 0.591 nan 8.270 nan 0.000 0.458 157 V N 0.517 120.376 119.914 -0.092 0.000 3.012 157 V HA 0.754 4.875 4.120 0.000 0.000 0.307 157 V C -1.706 174.381 176.094 -0.011 0.000 1.166 157 V CA -0.634 61.627 62.300 -0.065 0.000 0.974 157 V CB 2.430 34.209 31.823 -0.073 0.000 1.040 157 V HN 0.516 nan 8.190 nan 0.000 0.428 158 V N 5.339 125.260 119.914 0.010 0.000 2.924 158 V HA 0.583 4.703 4.120 0.000 0.000 0.300 158 V C -0.998 175.123 176.094 0.046 0.000 1.227 158 V CA -0.608 61.723 62.300 0.052 0.000 0.954 158 V CB 2.575 34.447 31.823 0.083 0.000 1.055 158 V HN 1.062 nan 8.190 nan 0.000 0.429 159 N N 5.976 124.717 118.700 0.069 0.000 2.425 159 N HA 0.737 5.477 4.740 0.000 0.000 0.268 159 N C -1.205 174.334 175.510 0.047 0.000 0.991 159 N CA -0.417 52.658 53.050 0.041 0.000 0.931 159 N CB 1.468 39.994 38.487 0.064 0.000 1.130 159 N HN 0.535 nan 8.380 nan 0.000 0.493 160 L N 3.257 124.475 121.223 -0.008 0.000 2.362 160 L HA 0.639 4.979 4.340 0.000 0.000 0.271 160 L C -2.292 174.545 176.870 -0.054 0.000 1.002 160 L CA -2.113 52.669 54.840 -0.097 0.000 0.818 160 L CB 2.298 44.385 42.059 0.047 0.000 1.298 160 L HN 0.328 nan 8.230 nan 0.000 0.420 161 P HA 0.218 nan 4.420 nan 0.000 0.284 161 P C -0.828 176.460 177.300 -0.019 0.000 1.253 161 P CA -0.446 62.616 63.100 -0.063 0.000 0.800 161 P CB 1.225 32.858 31.700 -0.113 0.000 0.961 162 L N 2.516 123.751 121.223 0.021 0.000 2.416 162 L HA 0.180 4.520 4.340 0.000 0.000 0.272 162 L C 0.540 177.345 176.870 -0.107 0.000 1.161 162 L CA -0.358 54.445 54.840 -0.062 0.000 0.845 162 L CB 0.489 42.479 42.059 -0.116 0.000 1.119 162 L HN 0.148 nan 8.230 nan 0.000 0.464 163 V N 2.728 122.544 119.914 -0.164 0.000 2.612 163 V HA 0.203 4.323 4.120 0.000 0.000 0.301 163 V C 0.141 176.117 176.094 -0.196 0.000 1.046 163 V CA -0.977 61.185 62.300 -0.229 0.000 0.946 163 V CB 1.747 33.288 31.823 -0.471 0.000 1.003 163 V HN 0.740 nan 8.190 nan 0.000 0.459 164 E N 4.192 124.293 120.200 -0.165 0.000 2.373 164 E HA 0.090 4.440 4.350 0.000 0.000 0.267 164 E C 0.852 177.389 176.600 -0.104 0.000 1.032 164 E CA -0.422 55.909 56.400 -0.115 0.000 0.889 164 E CB 1.171 30.820 29.700 -0.084 0.000 0.984 164 E HN 0.576 nan 8.360 nan 0.000 0.425 165 R N 2.589 123.058 120.500 -0.051 0.000 2.133 165 R HA -0.178 4.163 4.340 0.000 0.000 0.245 165 R C -0.775 175.527 176.300 0.003 0.000 1.137 165 R CA 2.330 58.428 56.100 -0.004 0.000 0.947 165 R CB -1.223 29.094 30.300 0.029 0.000 0.865 165 R HN 0.409 nan 8.270 nan 0.000 0.437 166 P HA -0.162 nan 4.420 nan 0.000 0.216 166 P C 1.231 178.535 177.300 0.006 0.000 1.153 166 P CA 1.316 64.421 63.100 0.008 0.000 0.858 166 P CB 0.039 31.739 31.700 -0.001 0.000 0.789 167 V N -1.067 118.822 119.914 -0.042 0.000 2.427 167 V HA -0.245 3.875 4.120 0.000 0.000 0.248 167 V C 2.524 178.564 176.094 -0.089 0.000 1.051 167 V CA 1.801 64.057 62.300 -0.073 0.000 1.048 167 V CB -1.446 30.274 31.823 -0.173 0.000 0.666 167 V HN 0.211 nan 8.190 nan 0.000 0.456 168 c N 0.047 118.576 118.600 -0.118 0.000 2.432 168 c HA -0.145 4.425 4.570 0.000 0.000 0.277 168 c C 2.773 177.008 174.090 0.240 0.000 1.249 168 c CA 0.963 57.285 56.329 -0.012 0.000 1.725 168 c CB -0.927 41.568 42.510 -0.025 0.000 2.028 168 c HN 0.543 nan 8.230 nan 0.000 0.477 169 K N 1.403 121.910 120.400 0.177 0.000 2.009 169 K HA -0.143 4.177 4.320 0.000 0.000 0.210 169 K C 2.276 178.969 176.600 0.155 0.000 1.049 169 K CA 1.732 58.123 56.287 0.172 0.000 0.929 169 K CB -0.453 32.112 32.500 0.108 0.000 0.714 169 K HN 0.468 nan 8.250 nan 0.000 0.440 170 A N 1.647 124.541 122.820 0.122 0.000 1.978 170 A HA -0.188 4.133 4.320 0.000 0.000 0.220 170 A C 2.144 179.821 177.584 0.155 0.000 1.170 170 A CA 2.161 54.267 52.037 0.115 0.000 0.636 170 A CB -0.691 18.364 19.000 0.091 0.000 0.810 170 A HN 0.432 nan 8.150 nan 0.000 0.448 171 S N -2.303 113.532 115.700 0.225 0.000 2.555 171 S HA 0.116 4.587 4.470 0.000 0.000 0.230 171 S C 0.732 175.488 174.600 0.260 0.000 0.978 171 S CA 1.030 59.400 58.200 0.284 0.000 0.934 171 S CB -0.439 63.052 63.200 0.484 0.000 0.766 171 S HN 0.585 nan 8.310 nan 0.000 0.533 172 T N -0.372 114.326 114.554 0.240 0.000 2.841 172 T HA 0.523 4.873 4.350 0.000 0.000 0.296 172 T C 0.079 174.845 174.700 0.110 0.000 1.166 172 T CA -0.880 61.340 62.100 0.201 0.000 1.007 172 T CB 1.587 70.635 68.868 0.301 0.000 1.253 172 T HN 0.132 nan 8.240 nan 0.000 0.511 173 R N 0.574 121.106 120.500 0.053 0.000 2.237 173 R HA 0.321 4.661 4.340 0.000 0.000 0.195 173 R C 0.698 176.967 176.300 -0.051 0.000 0.956 173 R CA -0.097 56.003 56.100 0.001 0.000 1.029 173 R CB 0.130 30.419 30.300 -0.017 0.000 0.972 173 R HN 0.456 nan 8.270 nan 0.000 0.493 174 I N 2.298 122.808 120.570 -0.101 0.000 2.752 174 I HA -0.056 4.114 4.170 0.000 0.000 0.287 174 I C 0.841 176.880 176.117 -0.130 0.000 1.188 174 I CA 0.247 61.411 61.300 -0.227 0.000 1.427 174 I CB 0.066 37.745 38.000 -0.535 0.000 1.365 174 I HN 0.089 nan 8.210 nan 0.000 0.585 175 R N 5.058 125.471 120.500 -0.145 0.000 2.309 175 R HA 0.217 4.557 4.340 0.000 0.000 0.331 175 R C -0.708 175.565 176.300 -0.044 0.000 1.116 175 R CA -0.714 55.340 56.100 -0.078 0.000 0.970 175 R CB 0.066 30.313 30.300 -0.089 0.000 1.024 175 R HN 0.315 nan 8.270 nan 0.000 0.472 176 I N 3.798 124.381 120.570 0.023 0.000 2.529 176 I HA 0.022 4.193 4.170 0.000 0.000 0.284 176 I C 1.052 177.216 176.117 0.078 0.000 1.082 176 I CA 0.566 61.920 61.300 0.090 0.000 1.406 176 I CB 1.484 39.598 38.000 0.190 0.000 1.405 176 I HN 0.626 nan 8.210 nan 0.000 0.548 177 T N 0.191 114.800 114.554 0.092 0.000 2.938 177 T HA 0.420 4.770 4.350 0.000 0.000 0.285 177 T C 0.426 175.179 174.700 0.088 0.000 1.028 177 T CA -0.635 61.500 62.100 0.059 0.000 1.005 177 T CB 0.939 69.823 68.868 0.027 0.000 1.157 177 T HN 0.462 nan 8.240 nan 0.000 0.550 178 D N 0.074 120.503 120.400 0.047 0.000 2.363 178 D HA 0.084 4.724 4.640 0.000 0.000 0.226 178 D C 0.850 177.164 176.300 0.024 0.000 1.020 178 D CA 0.281 54.303 54.000 0.037 0.000 0.892 178 D CB -0.058 40.733 40.800 -0.014 0.000 0.900 178 D HN 0.382 nan 8.370 nan 0.000 0.531 179 N N 0.731 119.464 118.700 0.055 0.000 2.322 179 N HA 0.123 4.863 4.740 0.000 0.000 0.216 179 N C -0.179 175.451 175.510 0.200 0.000 1.144 179 N CA 0.211 53.313 53.050 0.086 0.000 0.830 179 N CB 0.085 38.590 38.487 0.029 0.000 1.034 179 N HN 0.389 nan 8.380 nan 0.000 0.484 180 M N -1.487 118.269 119.600 0.259 0.000 2.562 180 M HA 0.543 5.023 4.480 0.000 0.000 0.281 180 M C -1.735 174.764 176.300 0.332 0.000 1.195 180 M CA -1.074 54.365 55.300 0.231 0.000 0.888 180 M CB 1.955 34.685 32.600 0.217 0.000 1.731 180 M HN -0.140 nan 8.290 nan 0.000 0.493 181 F N 0.152 120.200 119.950 0.163 0.000 2.664 181 F HA 0.969 5.496 4.527 0.000 0.000 0.317 181 F C -0.877 174.786 175.800 -0.228 0.000 1.108 181 F CA -1.103 56.898 58.000 0.001 0.000 0.957 181 F CB 0.941 39.904 39.000 -0.060 0.000 1.365 181 F HN 1.088 nan 8.300 nan 0.000 0.475 182 c N 1.196 119.667 118.600 -0.215 0.000 2.848 182 c HA 1.030 5.600 4.570 0.000 0.000 0.317 182 c C -0.602 173.367 174.090 -0.200 0.000 1.260 182 c CA -0.198 55.790 56.329 -0.568 0.000 1.656 182 c CB 0.870 42.610 42.510 -1.283 0.000 2.174 182 c HN 1.573 nan 8.230 nan 0.000 0.479 183 A N 1.107 123.874 122.820 -0.088 0.000 2.517 183 A HA 0.720 5.040 4.320 0.000 0.000 0.297 183 A C -1.591 176.064 177.584 0.118 0.000 1.050 183 A CA -0.430 51.600 52.037 -0.011 0.000 0.694 183 A CB 0.606 19.566 19.000 -0.065 0.000 1.277 183 A HN 0.894 nan 8.150 nan 0.000 0.400 184 Y N 1.218 121.628 120.300 0.182 0.000 2.336 184 Y HA 0.280 4.830 4.550 0.000 0.000 0.331 184 Y C 1.444 177.449 175.900 0.175 0.000 1.211 184 Y CA 0.203 58.396 58.100 0.156 0.000 1.346 184 Y CB 1.128 39.642 38.460 0.090 0.000 1.271 184 Y HN 0.737 nan 8.280 nan 0.000 0.538 185 K N 1.537 122.154 120.400 0.361 0.000 2.487 185 K HA 0.028 4.348 4.320 0.000 0.000 0.192 185 K C 0.034 176.732 176.600 0.163 0.000 1.027 185 K CA 0.075 56.531 56.287 0.280 0.000 1.054 185 K CB 0.007 32.662 32.500 0.257 0.000 0.824 185 K HN 0.602 nan 8.250 nan 0.000 0.510 186 K N 0.906 121.108 120.400 -0.331 0.000 2.239 186 K HA -0.263 4.057 4.320 0.000 0.000 0.548 186 K C -0.309 176.122 176.600 -0.282 0.000 2.173 186 K CA 1.149 57.129 56.287 -0.512 0.000 1.637 186 K CB -0.055 31.709 32.500 -1.225 0.000 1.787 186 K HN 0.210 nan 8.250 nan 0.000 0.739 187 R N -0.691 119.755 120.500 -0.089 0.000 2.905 187 R HA 0.776 5.117 4.340 0.000 0.000 0.260 187 R C -0.429 176.009 176.300 0.230 0.000 1.086 187 R CA -0.664 55.510 56.100 0.123 0.000 0.978 187 R CB 2.365 32.697 30.300 0.054 0.000 1.215 187 R HN 0.847 nan 8.270 nan 0.000 0.480 188 G N 0.831 109.756 108.800 0.208 0.000 2.318 188 G HA2 0.315 4.275 3.960 0.000 0.000 0.302 188 G HA3 0.315 4.275 3.960 0.000 0.000 0.302 188 G C -2.146 172.846 174.900 0.153 0.000 1.633 188 G CA -0.610 44.600 45.100 0.183 0.000 0.965 188 G HN 0.603 nan 8.290 nan 0.000 0.698 189 D N -0.770 119.705 120.400 0.125 0.000 2.783 189 D HA 0.680 5.320 4.640 0.000 0.000 0.253 189 D C 0.342 176.710 176.300 0.113 0.000 1.206 189 D CA 0.673 54.745 54.000 0.121 0.000 0.740 189 D CB 1.300 42.148 40.800 0.081 0.000 1.313 189 D HN 1.214 nan 8.370 nan 0.000 0.427 190 A N 0.366 123.261 122.820 0.125 0.000 2.292 190 A HA 0.715 5.035 4.320 0.000 0.000 0.265 190 A C 0.294 177.922 177.584 0.073 0.000 1.133 190 A CA 0.168 52.270 52.037 0.108 0.000 0.807 190 A CB 0.448 19.517 19.000 0.113 0.000 1.102 190 A HN 0.841 nan 8.150 nan 0.000 0.502 191 c N -1.822 116.822 118.600 0.074 0.000 3.266 191 c HA 0.478 5.048 4.570 0.000 0.000 0.369 191 c C -0.306 173.833 174.090 0.081 0.000 1.580 191 c CA -0.533 55.837 56.329 0.069 0.000 1.165 191 c CB 0.384 42.932 42.510 0.063 0.000 1.835 191 c HN 1.005 nan 8.230 nan 0.000 0.433 192 E N 0.136 120.382 120.200 0.077 0.000 2.558 192 E HA 0.351 4.701 4.350 0.000 0.000 0.255 192 E C 1.020 177.669 176.600 0.081 0.000 0.968 192 E CA 1.559 58.008 56.400 0.081 0.000 0.939 192 E CB 0.047 29.786 29.700 0.064 0.000 0.921 192 E HN 1.440 nan 8.360 nan 0.000 0.477 193 G N 4.559 113.411 108.800 0.086 0.000 2.213 193 G HA2 -0.223 3.738 3.960 0.000 0.000 0.226 193 G HA3 -0.223 3.738 3.960 0.000 0.000 0.226 193 G C 0.598 175.565 174.900 0.111 0.000 0.992 193 G CA 0.239 45.389 45.100 0.084 0.000 0.632 193 G HN 0.653 nan 8.290 nan 0.000 0.511 194 D N 1.024 121.491 120.400 0.111 0.000 2.346 194 D HA 0.194 4.834 4.640 0.000 0.000 0.206 194 D C 1.352 177.723 176.300 0.118 0.000 1.001 194 D CA 0.726 54.797 54.000 0.117 0.000 0.871 194 D CB 0.098 40.962 40.800 0.107 0.000 0.943 194 D HN 0.374 nan 8.370 nan 0.000 0.518 195 S N -0.270 115.499 115.700 0.114 0.000 2.563 195 S HA 0.299 4.769 4.470 0.000 0.000 0.294 195 S C 1.587 176.202 174.600 0.025 0.000 1.279 195 S CA 0.746 59.004 58.200 0.096 0.000 1.069 195 S CB 0.933 64.184 63.200 0.085 0.000 0.828 195 S HN 0.472 nan 8.310 nan 0.000 0.497 196 G N 2.409 111.235 108.800 0.044 0.000 2.284 196 G HA2 -0.189 3.771 3.960 0.000 0.000 0.230 196 G HA3 -0.189 3.771 3.960 0.000 0.000 0.230 196 G C 0.478 175.459 174.900 0.134 0.000 1.021 196 G CA -0.105 45.031 45.100 0.059 0.000 0.619 196 G HN 1.175 nan 8.290 nan 0.000 0.510 197 G N 1.748 110.640 108.800 0.154 0.000 2.630 197 G HA2 0.477 4.437 3.960 0.000 0.000 0.236 197 G HA3 0.477 4.437 3.960 0.000 0.000 0.236 197 G C -1.586 173.450 174.900 0.225 0.000 1.248 197 G CA 0.279 45.491 45.100 0.186 0.000 0.844 197 G HN 0.480 nan 8.290 nan 0.000 0.588 198 P HA 0.334 nan 4.420 nan 0.000 0.282 198 P C -1.384 176.085 177.300 0.282 0.000 1.259 198 P CA -0.524 62.721 63.100 0.241 0.000 0.826 198 P CB 1.479 33.293 31.700 0.190 0.000 1.064 199 F N 3.117 123.140 119.950 0.121 0.000 2.445 199 F HA 0.403 4.930 4.527 0.000 0.000 0.348 199 F C -0.758 175.084 175.800 0.071 0.000 1.125 199 F CA -0.669 57.358 58.000 0.045 0.000 0.983 199 F CB 0.971 39.902 39.000 -0.115 0.000 1.198 199 F HN 0.162 nan 8.300 nan 0.000 0.436 200 V N 3.980 123.805 119.914 -0.147 0.000 2.919 200 V HA 0.710 4.830 4.120 0.000 0.000 0.316 200 V C -0.681 175.419 176.094 0.012 0.000 1.077 200 V CA -0.925 61.392 62.300 0.027 0.000 0.977 200 V CB 2.074 33.980 31.823 0.139 0.000 1.039 200 V HN 0.824 nan 8.190 nan 0.000 0.441 201 M N 2.477 122.148 119.600 0.117 0.000 2.457 201 M HA 0.527 5.007 4.480 0.000 0.000 0.300 201 M C -0.854 175.359 176.300 -0.146 0.000 1.141 201 M CA -0.554 54.735 55.300 -0.018 0.000 0.901 201 M CB 2.686 35.257 32.600 -0.049 0.000 1.687 201 M HN 0.816 nan 8.290 nan 0.000 0.449 202 K N 1.137 121.210 120.400 -0.546 0.000 2.227 202 K HA 0.404 4.724 4.320 0.000 0.000 0.280 202 K C -0.011 176.329 176.600 -0.433 0.000 1.041 202 K CA -0.149 55.621 56.287 -0.861 0.000 0.905 202 K CB 1.580 33.182 32.500 -1.497 0.000 1.068 202 K HN 0.712 nan 8.250 nan 0.000 0.470 203 S N 3.112 118.656 115.700 -0.260 0.000 2.702 203 S HA -0.054 4.416 4.470 0.000 0.000 0.166 203 S C 0.452 174.949 174.600 -0.172 0.000 1.143 203 S CA 0.817 58.905 58.200 -0.186 0.000 1.904 203 S CB -0.171 62.964 63.200 -0.108 0.000 0.492 203 S HN 1.013 nan 8.310 nan 0.000 0.431 204 N N 1.595 120.287 118.700 -0.013 0.000 2.371 204 N HA -0.318 4.422 4.740 0.000 0.000 0.235 204 N C 0.031 175.545 175.510 0.007 0.000 1.326 204 N CA 1.822 54.880 53.050 0.015 0.000 0.785 204 N CB -2.401 36.121 38.487 0.059 0.000 1.235 204 N HN 0.755 nan 8.380 nan 0.000 0.598 205 N N -1.640 117.041 118.700 -0.033 0.000 2.741 205 N HA -0.219 4.521 4.740 0.000 0.000 0.250 205 N C -1.168 174.313 175.510 -0.048 0.000 1.115 205 N CA 1.299 54.312 53.050 -0.061 0.000 0.724 205 N CB -0.638 37.835 38.487 -0.023 0.000 1.090 205 N HN 0.688 nan 8.380 nan 0.000 0.558 206 R N -0.702 119.782 120.500 -0.027 0.000 2.664 206 R HA 0.396 4.736 4.340 0.000 0.000 0.286 206 R C -0.675 175.575 176.300 -0.083 0.000 0.967 206 R CA -0.631 55.458 56.100 -0.019 0.000 0.933 206 R CB 0.761 31.021 30.300 -0.067 0.000 1.146 206 R HN 0.114 nan 8.270 nan 0.000 0.468 207 W N 1.982 123.233 121.300 -0.082 0.000 2.316 207 W HA 0.274 4.934 4.660 0.000 0.000 0.311 207 W C -0.448 175.854 176.519 -0.363 0.000 1.217 207 W CA 0.069 57.342 57.345 -0.120 0.000 1.199 207 W CB 0.523 29.909 29.460 -0.124 0.000 1.202 207 W HN 0.395 nan 8.180 nan 0.000 0.528 208 Y N 1.260 121.551 120.300 -0.015 0.000 2.409 208 Y HA 0.228 4.778 4.550 0.000 0.000 0.343 208 Y C 0.134 175.996 175.900 -0.065 0.000 0.973 208 Y CA -1.464 56.590 58.100 -0.076 0.000 1.064 208 Y CB 1.767 40.185 38.460 -0.071 0.000 1.207 208 Y HN 0.313 nan 8.280 nan 0.000 0.452 209 Q N 3.172 122.998 119.800 0.044 0.000 2.337 209 Q HA 0.214 4.554 4.340 0.000 0.000 0.255 209 Q C -0.002 176.103 176.000 0.176 0.000 0.997 209 Q CA -0.353 55.490 55.803 0.066 0.000 0.925 209 Q CB 0.625 29.364 28.738 0.002 0.000 1.212 209 Q HN 0.736 nan 8.270 nan 0.000 0.436 210 M N 2.039 121.785 119.600 0.243 0.000 2.510 210 M HA 0.305 4.785 4.480 0.000 0.000 0.256 210 M C 0.610 177.122 176.300 0.353 0.000 1.132 210 M CA 0.469 55.901 55.300 0.220 0.000 1.105 210 M CB 0.326 33.007 32.600 0.134 0.000 1.375 210 M HN 0.602 nan 8.290 nan 0.000 0.477 211 G N 0.123 109.192 108.800 0.448 0.000 2.660 211 G HA2 0.676 4.636 3.960 0.000 0.000 0.290 211 G HA3 0.676 4.636 3.960 0.000 0.000 0.290 211 G C -1.589 173.498 174.900 0.312 0.000 1.432 211 G CA -0.679 44.641 45.100 0.367 0.000 0.807 211 G HN 0.101 nan 8.290 nan 0.000 0.485 212 I N 0.657 121.368 120.570 0.234 0.000 2.433 212 I HA 0.287 4.457 4.170 0.000 0.000 0.292 212 I C 0.179 176.428 176.117 0.221 0.000 1.001 212 I CA -1.114 60.326 61.300 0.233 0.000 1.119 212 I CB 2.236 40.338 38.000 0.171 0.000 1.289 212 I HN 0.135 nan 8.210 nan 0.000 0.438 213 V N 5.573 125.637 119.914 0.251 0.000 2.475 213 V HA -0.039 4.081 4.120 0.000 0.000 0.292 213 V C 0.693 176.794 176.094 0.011 0.000 1.003 213 V CA 0.731 63.069 62.300 0.063 0.000 1.120 213 V CB 0.378 32.287 31.823 0.143 0.000 0.937 213 V HN 0.916 nan 8.190 nan 0.000 0.476 214 S N 5.823 121.422 115.700 -0.168 0.000 3.884 214 S HA 0.478 4.948 4.470 0.000 0.000 0.212 214 S C -0.112 174.499 174.600 0.018 0.000 1.037 214 S CA -0.604 57.616 58.200 0.034 0.000 1.611 214 S CB 0.610 63.791 63.200 -0.032 0.000 0.898 214 S HN 0.824 nan 8.310 nan 0.000 0.672 215 W N 1.059 122.295 121.300 -0.106 0.000 2.213 215 W HA 0.703 5.363 4.660 0.000 0.000 0.356 215 W C -0.291 176.206 176.519 -0.037 0.000 1.273 215 W CA -0.582 56.677 57.345 -0.142 0.000 1.391 215 W CB -0.292 29.052 29.460 -0.193 0.000 1.187 215 W HN 0.765 nan 8.180 nan 0.000 0.649 216 G N 0.906 109.872 108.800 0.277 0.000 2.752 216 G HA2 0.356 4.316 3.960 0.000 0.000 0.298 216 G HA3 0.356 4.316 3.960 0.000 0.000 0.298 216 G C -1.656 173.412 174.900 0.281 0.000 1.434 216 G CA -0.856 44.349 45.100 0.176 0.000 1.004 216 G HN 0.533 nan 8.290 nan 0.000 0.560 220 c N 0.763 119.389 118.600 0.043 0.000 2.534 220 c HA 0.760 5.330 4.570 0.000 0.000 0.285 220 c C 0.558 174.668 174.090 0.033 0.000 1.505 220 c CA -0.431 55.923 56.329 0.041 0.000 1.715 220 c CB -2.004 40.534 42.510 0.046 0.000 2.935 220 c HN 0.534 nan 8.230 nan 0.000 0.540 221 R N 0.425 120.914 120.500 -0.018 0.000 2.858 221 R HA 0.117 4.458 4.340 0.000 0.000 0.252 221 R C -1.812 174.445 176.300 -0.071 0.000 1.063 221 R CA -0.568 55.517 56.100 -0.025 0.000 0.955 221 R CB 0.878 31.174 30.300 -0.008 0.000 1.259 221 R HN 0.357 nan 8.270 nan 0.000 0.477 222 D N 0.916 121.286 120.400 -0.050 0.000 2.458 222 D HA 0.100 4.740 4.640 0.000 0.000 0.243 222 D C 1.253 177.495 176.300 -0.096 0.000 1.146 222 D CA 2.089 56.049 54.000 -0.066 0.000 0.877 222 D CB 1.112 41.898 40.800 -0.024 0.000 1.176 222 D HN 0.821 nan 8.370 nan 0.000 0.461 223 G N 2.099 110.800 108.800 -0.166 0.000 2.212 223 G HA2 -0.257 3.704 3.960 0.000 0.000 0.266 223 G HA3 -0.257 3.704 3.960 0.000 0.000 0.266 223 G C 0.369 175.125 174.900 -0.241 0.000 0.978 223 G CA 0.260 45.273 45.100 -0.144 0.000 0.632 223 G HN 0.412 nan 8.290 nan 0.000 0.537 224 K N -0.058 120.143 120.400 -0.332 0.000 2.182 224 K HA 0.690 5.010 4.320 0.000 0.000 0.262 224 K C -0.709 175.609 176.600 -0.469 0.000 0.957 224 K CA -0.596 55.560 56.287 -0.219 0.000 0.842 224 K CB 1.357 33.830 32.500 -0.044 0.000 1.099 224 K HN 0.250 nan 8.250 nan 0.000 0.438 225 Y N -1.090 119.226 120.300 0.027 0.000 2.549 225 Y HA 0.507 5.057 4.550 0.000 0.000 0.339 225 Y C 1.063 176.846 175.900 -0.196 0.000 1.053 225 Y CA -1.027 57.009 58.100 -0.107 0.000 1.105 225 Y CB 1.696 40.018 38.460 -0.230 0.000 1.258 225 Y HN 0.649 nan 8.280 nan 0.000 0.478 226 G N 0.885 109.624 108.800 -0.102 0.000 2.377 226 G HA2 0.511 4.471 3.960 0.000 0.000 0.299 226 G HA3 0.511 4.471 3.960 0.000 0.000 0.299 226 G C -1.527 172.971 174.900 -0.670 0.000 1.150 226 G CA -0.272 44.658 45.100 -0.283 0.000 0.847 226 G HN 0.327 nan 8.290 nan 0.000 0.501 227 F N 0.295 119.694 119.950 -0.918 0.000 2.425 227 F HA 0.580 5.107 4.527 0.000 0.000 0.331 227 F C -0.376 174.718 175.800 -1.176 0.000 1.085 227 F CA -0.307 57.085 58.000 -1.013 0.000 1.028 227 F CB 1.960 40.079 39.000 -1.469 0.000 1.177 227 F HN 0.321 nan 8.300 nan 0.000 0.487 228 Y N -0.183 119.735 120.300 -0.637 0.000 2.442 228 Y HA 0.371 4.921 4.550 0.000 0.000 0.344 228 Y C 0.070 175.583 175.900 -0.645 0.000 0.976 228 Y CA -1.370 56.295 58.100 -0.724 0.000 1.040 228 Y CB 1.684 39.413 38.460 -1.219 0.000 1.228 228 Y HN 0.412 nan 8.280 nan 0.000 0.451 229 T N 2.851 117.318 114.554 -0.146 0.000 2.888 229 T HA -0.045 4.306 4.350 0.000 0.000 0.301 229 T C -0.143 174.613 174.700 0.093 0.000 1.001 229 T CA -0.081 62.029 62.100 0.016 0.000 1.147 229 T CB -0.129 68.797 68.868 0.096 0.000 0.931 229 T HN 0.480 nan 8.240 nan 0.000 0.541 230 H N 4.413 123.570 119.070 0.145 0.000 3.157 230 H HA 0.137 4.693 4.556 0.000 0.000 0.260 230 H C 1.032 176.535 175.328 0.292 0.000 1.232 230 H CA -0.408 55.870 56.048 0.382 0.000 1.488 230 H CB 0.027 30.009 29.762 0.366 0.000 1.548 230 H HN 0.400 nan 8.280 nan 0.000 0.487 231 V N 6.015 126.165 119.914 0.393 0.000 2.287 231 V HA -0.303 3.817 4.120 0.000 0.000 0.248 231 V C 2.226 178.553 176.094 0.389 0.000 1.053 231 V CA 1.908 64.413 62.300 0.341 0.000 1.027 231 V CB -0.894 31.095 31.823 0.276 0.000 0.646 231 V HN 0.593 nan 8.190 nan 0.000 0.447 232 F N 1.261 121.406 119.950 0.326 0.000 2.161 232 F HA -0.163 4.364 4.527 0.000 0.000 0.300 232 F C 2.453 178.402 175.800 0.248 0.000 1.089 232 F CA 1.670 59.833 58.000 0.271 0.000 1.282 232 F CB -0.294 38.850 39.000 0.240 0.000 1.010 232 F HN -0.009 nan 8.300 nan 0.000 0.485 233 R N -0.311 120.297 120.500 0.179 0.000 2.235 233 R HA 0.055 4.396 4.340 0.000 0.000 0.213 233 R C 1.424 177.699 176.300 -0.042 0.000 1.059 233 R CA 0.826 56.852 56.100 -0.124 0.000 0.997 233 R CB -0.113 30.049 30.300 -0.229 0.000 0.884 233 R HN 0.347 nan 8.270 nan 0.000 0.462 234 L N -0.317 120.960 121.223 0.089 0.000 2.808 234 L HA 0.166 4.507 4.340 0.000 0.000 0.246 234 L C 1.826 178.821 176.870 0.209 0.000 1.153 234 L CA -0.067 54.876 54.840 0.171 0.000 0.956 234 L CB 0.133 42.321 42.059 0.215 0.000 1.270 234 L HN 0.023 nan 8.230 nan 0.000 0.528 235 K N 1.811 122.258 120.400 0.077 0.000 2.097 235 K HA -0.217 4.103 4.320 0.000 0.000 0.206 235 K C 2.371 178.982 176.600 0.020 0.000 1.049 235 K CA 1.820 58.139 56.287 0.054 0.000 0.933 235 K CB 0.125 32.626 32.500 0.003 0.000 0.717 235 K HN 0.269 nan 8.250 nan 0.000 0.442 236 K N 0.150 120.547 120.400 -0.005 0.000 2.209 236 K HA -0.193 4.127 4.320 0.000 0.000 0.204 236 K C 1.427 178.058 176.600 0.051 0.000 1.048 236 K CA 1.572 57.858 56.287 -0.002 0.000 0.940 236 K CB -1.066 31.427 32.500 -0.012 0.000 0.729 236 K HN 0.598 nan 8.250 nan 0.000 0.451 237 W N 0.393 121.662 121.300 -0.053 0.000 2.481 237 W HA 0.241 4.902 4.660 0.000 0.000 0.293 237 W C 0.668 177.113 176.519 -0.124 0.000 1.201 237 W CA 0.036 57.334 57.345 -0.079 0.000 1.328 237 W CB 0.101 29.542 29.460 -0.033 0.000 1.112 237 W HN 0.168 nan 8.180 nan 0.000 0.546 241 V N 1.971 121.451 119.914 -0.724 0.000 2.358 241 V HA -0.056 4.064 4.120 0.000 0.000 0.246 241 V C 2.405 178.024 176.094 -0.793 0.000 1.047 241 V CA 2.047 63.851 62.300 -0.828 0.000 1.035 241 V CB -0.392 30.688 31.823 -1.238 0.000 0.658 241 V HN 0.548 nan 8.190 nan 0.000 0.452 242 I N -0.609 119.388 120.570 -0.955 0.000 2.614 242 I HA -0.098 4.072 4.170 0.000 0.000 0.258 242 I C 0.961 176.810 176.117 -0.447 0.000 1.189 242 I CA 0.797 61.480 61.300 -1.028 0.000 1.462 242 I CB -0.278 37.015 38.000 -1.179 0.000 1.092 242 I HN 0.367 nan 8.210 nan 0.000 0.442 243 D N 0.000 120.196 120.400 -0.340 0.000 6.856 243 D HA 0.000 4.640 4.640 0.000 0.000 0.175 243 D CA 0.000 53.891 54.000 -0.182 0.000 0.868 243 D CB 0.000 40.704 40.800 -0.161 0.000 0.688 243 D HN 0.000 nan 8.370 nan 0.000 0.683