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 3cfk_1_J DATA FIRST_RESID 1 DATA SEQUENCE ELVVTQESAX LTTSPGETVT LTcRSSVTTS NYATWVQEKP DHLFTGLIGG DATA SEQUENCE TNKRAPGVPA RFSGSLIGDR AALTITGAQT EDEAIYFcAL WNSNHLVFGG DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.612 176.600 0.020 0.000 1.382 1 E CA 0.000 56.403 56.400 0.005 0.000 0.976 1 E CB 0.000 29.702 29.700 0.003 0.000 0.812 2 L N 1.764 123.010 121.223 0.038 0.000 2.477 2 L HA 0.176 4.514 4.340 -0.004 0.000 0.272 2 L C -0.885 175.998 176.870 0.021 0.000 1.157 2 L CA 0.366 55.230 54.840 0.039 0.000 0.889 2 L CB 0.764 42.863 42.059 0.067 0.000 1.158 2 L HN -0.010 nan 8.230 nan 0.000 0.473 3 V N 6.465 126.389 119.914 0.017 0.000 2.409 3 V HA 0.410 4.527 4.120 -0.004 0.000 0.291 3 V C -0.173 175.931 176.094 0.016 0.000 1.020 3 V CA -0.758 61.551 62.300 0.016 0.000 0.848 3 V CB 1.710 33.545 31.823 0.019 0.000 0.990 3 V HN 0.533 nan 8.190 nan 0.000 0.430 4 V N 4.235 124.158 119.914 0.015 0.000 2.407 4 V HA 0.511 4.628 4.120 -0.004 0.000 0.278 4 V C 0.352 176.470 176.094 0.039 0.000 1.037 4 V CA -0.081 62.227 62.300 0.012 0.000 0.900 4 V CB 1.688 33.500 31.823 -0.017 0.000 0.983 4 V HN 0.944 nan 8.190 nan 0.000 0.459 5 T N 5.582 120.163 114.554 0.044 0.000 2.841 5 T HA 0.583 4.931 4.350 -0.004 0.000 0.283 5 T C -0.593 174.155 174.700 0.081 0.000 1.000 5 T CA -0.575 61.563 62.100 0.063 0.000 0.977 5 T CB 1.663 70.563 68.868 0.054 0.000 0.979 5 T HN 0.714 nan 8.240 nan 0.000 0.446 6 Q N 1.207 121.068 119.800 0.101 0.000 2.458 6 Q HA 0.445 4.782 4.340 -0.004 0.000 0.282 6 Q C -0.878 175.188 176.000 0.110 0.000 1.106 6 Q CA -1.172 54.708 55.803 0.129 0.000 0.814 6 Q CB 1.986 30.823 28.738 0.164 0.000 1.425 6 Q HN 0.532 nan 8.270 nan 0.000 0.437 7 E N 0.272 120.539 120.200 0.113 0.000 2.413 7 E HA -0.012 4.335 4.350 -0.004 0.000 0.263 7 E C 0.233 176.884 176.600 0.086 0.000 1.015 7 E CA 0.260 56.712 56.400 0.088 0.000 0.916 7 E CB 0.584 30.332 29.700 0.080 0.000 0.947 7 E HN 0.464 nan 8.360 nan 0.000 0.440 8 S N 1.029 116.771 115.700 0.069 0.000 2.356 8 S HA -0.013 4.454 4.470 -0.004 0.000 0.223 8 S C 0.546 175.183 174.600 0.062 0.000 1.032 8 S CA 1.165 59.403 58.200 0.063 0.000 1.005 8 S CB 0.088 63.320 63.200 0.053 0.000 0.867 8 S HN 0.648 nan 8.310 nan 0.000 0.449 12 T N 0.282 114.874 114.554 0.063 0.000 2.841 12 T HA 0.661 5.008 4.350 -0.004 0.000 0.283 12 T C -0.645 174.083 174.700 0.048 0.000 1.000 12 T CA -0.514 61.633 62.100 0.079 0.000 0.977 12 T CB 2.159 71.090 68.868 0.105 0.000 0.979 12 T HN 0.613 nan 8.240 nan 0.000 0.446 13 T N 1.128 115.704 114.554 0.037 0.000 2.883 13 T HA 0.591 4.939 4.350 -0.004 0.000 0.301 13 T C -0.712 173.986 174.700 -0.004 0.000 1.158 13 T CA -0.541 61.563 62.100 0.006 0.000 1.007 13 T CB 1.323 70.178 68.868 -0.021 0.000 1.186 13 T HN 0.497 nan 8.240 nan 0.000 0.499 14 S N 3.494 119.183 115.700 -0.017 0.000 2.646 14 S HA 0.580 5.047 4.470 -0.004 0.000 0.276 14 S C -2.557 172.016 174.600 -0.045 0.000 1.222 14 S CA -1.030 57.152 58.200 -0.031 0.000 1.014 14 S CB 0.965 64.150 63.200 -0.026 0.000 0.991 14 S HN 0.594 nan 8.310 nan 0.000 0.533 15 P HA 0.224 nan 4.420 nan 0.000 0.268 15 P C 0.968 178.236 177.300 -0.054 0.000 1.205 15 P CA 0.824 63.890 63.100 -0.057 0.000 0.771 15 P CB 0.205 31.871 31.700 -0.058 0.000 0.858 16 G N 1.388 110.150 108.800 -0.062 0.000 2.267 16 G HA2 -0.260 3.697 3.960 -0.004 0.000 0.257 16 G HA3 -0.260 3.697 3.960 -0.004 0.000 0.257 16 G C 0.203 175.065 174.900 -0.063 0.000 0.998 16 G CA -0.103 44.961 45.100 -0.060 0.000 0.620 16 G HN 0.552 nan 8.290 nan 0.000 0.529 17 E N 0.648 120.811 120.200 -0.061 0.000 2.345 17 E HA 0.514 4.861 4.350 -0.004 0.000 0.259 17 E C 0.012 176.565 176.600 -0.078 0.000 1.117 17 E CA 0.079 56.444 56.400 -0.058 0.000 0.913 17 E CB 0.611 30.284 29.700 -0.045 0.000 1.057 17 E HN 0.141 nan 8.360 nan 0.000 0.432 18 T N 1.137 115.647 114.554 -0.074 0.000 2.837 18 T HA 0.377 4.724 4.350 -0.004 0.000 0.285 18 T C -0.906 173.741 174.700 -0.088 0.000 0.984 18 T CA -0.503 61.542 62.100 -0.092 0.000 1.049 18 T CB 1.131 69.952 68.868 -0.079 0.000 0.947 18 T HN 0.138 nan 8.240 nan 0.000 0.472 19 V N 3.214 123.059 119.914 -0.114 0.000 2.789 19 V HA 0.688 4.806 4.120 -0.004 0.000 0.311 19 V C -0.888 175.126 176.094 -0.134 0.000 1.073 19 V CA -0.405 61.831 62.300 -0.107 0.000 0.921 19 V CB 2.577 34.336 31.823 -0.107 0.000 1.009 19 V HN 0.968 nan 8.190 nan 0.000 0.426 20 T N 7.537 122.027 114.554 -0.106 0.000 2.815 20 T HA 0.611 4.958 4.350 -0.004 0.000 0.289 20 T C -0.814 173.827 174.700 -0.097 0.000 1.000 20 T CA -0.248 61.783 62.100 -0.115 0.000 0.958 20 T CB 1.073 69.899 68.868 -0.070 0.000 0.944 20 T HN 0.407 nan 8.240 nan 0.000 0.442 21 L N 3.881 125.006 121.223 -0.163 0.000 2.312 21 L HA 0.622 4.959 4.340 -0.004 0.000 0.281 21 L C 1.082 177.992 176.870 0.067 0.000 1.070 21 L CA -0.215 54.585 54.840 -0.067 0.000 0.805 21 L CB 1.278 43.245 42.059 -0.153 0.000 1.174 21 L HN 0.787 nan 8.230 nan 0.000 0.434 22 T N -1.317 113.358 114.554 0.201 0.000 2.940 22 T HA 0.676 5.024 4.350 -0.004 0.000 0.288 22 T C -0.718 174.189 174.700 0.344 0.000 1.045 22 T CA -0.825 61.439 62.100 0.273 0.000 1.018 22 T CB 1.757 70.715 68.868 0.151 0.000 1.151 22 T HN 0.651 nan 8.240 nan 0.000 0.529 23 c N 2.758 121.522 118.600 0.274 0.000 2.599 23 c HA 0.757 5.325 4.570 -0.004 0.000 0.354 23 c C -0.410 173.733 174.090 0.088 0.000 1.092 23 c CA -0.628 55.788 56.329 0.145 0.000 1.280 23 c CB -0.223 42.304 42.510 0.027 0.000 1.829 23 c HN 1.263 nan 8.230 nan 0.000 0.454 24 R N 3.550 124.087 120.500 0.062 0.000 2.892 24 R HA 0.907 5.244 4.340 -0.004 0.000 0.265 24 R C -0.780 175.536 176.300 0.026 0.000 1.025 24 R CA -0.399 55.728 56.100 0.045 0.000 0.982 24 R CB 1.754 32.084 30.300 0.050 0.000 1.185 24 R HN 0.571 nan 8.270 nan 0.000 0.484 25 S N -0.360 115.353 115.700 0.021 0.000 2.542 25 S HA 0.241 4.709 4.470 -0.004 0.000 0.293 25 S C -0.117 174.493 174.600 0.016 0.000 1.089 25 S CA -0.729 57.478 58.200 0.013 0.000 0.961 25 S CB 1.635 64.838 63.200 0.005 0.000 1.062 25 S HN 0.693 nan 8.310 nan 0.000 0.483 26 S N 2.025 117.734 115.700 0.016 0.000 2.767 26 S HA 0.438 4.905 4.470 -0.004 0.000 0.253 26 S C -0.279 174.330 174.600 0.015 0.000 1.082 26 S CA -0.450 57.760 58.200 0.017 0.000 1.148 26 S CB -0.625 62.586 63.200 0.018 0.000 0.808 26 S HN 0.549 nan 8.310 nan 0.000 0.466 27 V N 0.667 120.586 119.914 0.010 0.000 2.655 27 V HA 0.572 4.690 4.120 -0.004 0.000 0.301 27 V C -0.242 175.849 176.094 -0.004 0.000 1.082 27 V CA -0.481 61.822 62.300 0.005 0.000 0.899 27 V CB 1.834 33.670 31.823 0.022 0.000 1.014 27 V HN 0.466 nan 8.190 nan 0.000 0.429 28 T N 1.838 116.374 114.554 -0.030 0.000 2.930 28 T HA 0.324 4.671 4.350 -0.004 0.000 0.290 28 T C 1.322 175.963 174.700 -0.098 0.000 1.052 28 T CA 0.362 62.431 62.100 -0.052 0.000 1.017 28 T CB 1.973 70.805 68.868 -0.060 0.000 1.137 28 T HN 0.713 nan 8.240 nan 0.000 0.511 29 T N 1.963 116.450 114.554 -0.113 0.000 2.714 29 T HA -0.129 4.218 4.350 -0.004 0.000 0.268 29 T C 1.978 176.407 174.700 -0.452 0.000 1.036 29 T CA 2.226 64.213 62.100 -0.189 0.000 1.148 29 T CB -0.431 68.357 68.868 -0.133 0.000 0.856 29 T HN 0.607 nan 8.240 nan 0.000 0.462 30 S N 1.206 116.665 115.700 -0.403 0.000 2.474 30 S HA -0.039 4.428 4.470 -0.004 0.000 0.235 30 S C 1.671 175.947 174.600 -0.540 0.000 0.997 30 S CA 0.697 58.564 58.200 -0.556 0.000 0.949 30 S CB -0.364 62.700 63.200 -0.227 0.000 0.766 30 S HN 0.626 nan 8.310 nan 0.000 0.517 31 N N 0.156 118.678 118.700 -0.297 0.000 2.463 31 N HA 0.075 4.812 4.740 -0.004 0.000 0.181 31 N C -0.755 174.825 175.510 0.116 0.000 1.078 31 N CA -0.043 52.980 53.050 -0.045 0.000 0.902 31 N CB -0.193 38.285 38.487 -0.014 0.000 0.970 31 N HN 0.268 nan 8.380 nan 0.000 0.451 32 Y N -0.531 119.825 120.300 0.093 0.000 3.037 32 Y HA -0.286 4.261 4.550 -0.005 0.000 0.204 32 Y C 0.523 176.526 175.900 0.172 0.000 1.275 32 Y CA -0.308 57.857 58.100 0.109 0.000 1.066 32 Y CB -2.550 35.934 38.460 0.039 0.000 1.305 32 Y HN 0.045 nan 8.280 nan 0.000 0.499 33 A N 0.416 123.347 122.820 0.185 0.000 2.567 33 A HA 0.392 4.709 4.320 -0.004 0.000 0.240 33 A C 0.793 178.454 177.584 0.128 0.000 1.053 33 A CA 0.922 53.015 52.037 0.094 0.000 0.755 33 A CB 0.197 19.242 19.000 0.074 0.000 0.978 33 A HN 0.400 nan 8.150 nan 0.000 0.507 34 T N 2.288 116.838 114.554 -0.006 0.000 2.887 34 T HA 0.547 4.895 4.350 -0.004 0.000 0.288 34 T C -1.070 173.565 174.700 -0.107 0.000 1.021 34 T CA -0.007 62.136 62.100 0.073 0.000 1.000 34 T CB 0.650 69.587 68.868 0.115 0.000 1.034 34 T HN 0.617 nan 8.240 nan 0.000 0.467 35 W N 1.553 122.953 121.300 0.166 0.000 2.702 35 W HA 0.687 5.345 4.660 -0.003 0.000 0.331 35 W C -0.949 175.704 176.519 0.223 0.000 1.049 35 W CA -0.645 56.824 57.345 0.207 0.000 1.230 35 W CB 1.354 30.926 29.460 0.186 0.000 1.408 35 W HN 0.306 nan 8.180 nan 0.000 0.492 36 V N 2.715 122.942 119.914 0.522 0.000 2.604 36 V HA 0.377 4.494 4.120 -0.004 0.000 0.305 36 V C -0.409 175.930 176.094 0.408 0.000 1.043 36 V CA -1.168 61.393 62.300 0.434 0.000 0.888 36 V CB 1.690 33.784 31.823 0.451 0.000 0.995 36 V HN 0.522 nan 8.190 nan 0.000 0.429 37 Q N 2.978 122.911 119.800 0.222 0.000 2.271 37 Q HA 0.475 4.812 4.340 -0.004 0.000 0.258 37 Q C -0.736 175.238 176.000 -0.042 0.000 0.936 37 Q CA -0.421 55.343 55.803 -0.064 0.000 0.909 37 Q CB 1.668 30.301 28.738 -0.174 0.000 1.253 37 Q HN 0.833 nan 8.270 nan 0.000 0.440 38 E N 3.902 123.991 120.200 -0.185 0.000 2.158 38 E HA 0.331 4.678 4.350 -0.004 0.000 0.271 38 E C -1.318 175.079 176.600 -0.339 0.000 0.911 38 E CA -0.444 55.761 56.400 -0.325 0.000 0.767 38 E CB 1.200 30.807 29.700 -0.156 0.000 1.120 38 E HN 0.445 nan 8.360 nan 0.000 0.405 39 K N 3.975 124.169 120.400 -0.344 0.000 2.281 39 K HA 0.456 4.773 4.320 -0.004 0.000 0.242 39 K C -2.550 173.906 176.600 -0.241 0.000 0.971 39 K CA -2.350 53.793 56.287 -0.240 0.000 0.834 39 K CB 1.597 33.990 32.500 -0.177 0.000 1.181 39 K HN 0.363 nan 8.250 nan 0.000 0.435 40 P HA -0.178 nan 4.420 nan 0.000 0.264 40 P C -0.635 176.527 177.300 -0.230 0.000 1.173 40 P CA 0.954 63.938 63.100 -0.193 0.000 0.761 40 P CB 0.246 31.864 31.700 -0.137 0.000 0.794 41 D N 0.766 120.970 120.400 -0.327 0.000 3.091 41 D HA -0.159 4.478 4.640 -0.004 0.000 0.216 41 D C -0.400 175.710 176.300 -0.317 0.000 1.129 41 D CA 0.571 54.367 54.000 -0.339 0.000 0.913 41 D CB -1.474 39.226 40.800 -0.167 0.000 1.101 41 D HN 0.660 nan 8.370 nan 0.000 0.426 42 H N -2.041 116.925 119.070 -0.174 0.000 2.672 42 H HA -0.192 4.362 4.556 -0.004 0.000 0.325 42 H C 0.248 175.351 175.328 -0.374 0.000 1.158 42 H CA 0.936 56.810 56.048 -0.289 0.000 1.134 42 H CB -2.036 27.737 29.762 0.018 0.000 1.553 42 H HN 0.406 nan 8.280 nan 0.000 0.419 43 L N 1.320 122.304 121.223 -0.398 0.000 2.280 43 L HA 0.420 4.757 4.340 -0.004 0.000 0.287 43 L C 0.378 177.018 176.870 -0.384 0.000 1.023 43 L CA -0.411 54.287 54.840 -0.236 0.000 0.819 43 L CB 0.603 42.580 42.059 -0.137 0.000 1.212 43 L HN -0.032 nan 8.230 nan 0.000 0.420 44 F N 0.962 120.932 119.950 0.033 0.000 2.450 44 F HA 0.549 5.074 4.527 -0.003 0.000 0.332 44 F C 0.519 176.337 175.800 0.030 0.000 1.093 44 F CA -0.485 57.537 58.000 0.036 0.000 1.003 44 F CB 2.198 41.221 39.000 0.038 0.000 1.151 44 F HN 0.230 nan 8.300 nan 0.000 0.474 45 T N 1.581 116.255 114.554 0.199 0.000 2.937 45 T HA 0.442 4.789 4.350 -0.004 0.000 0.297 45 T C -0.002 174.782 174.700 0.140 0.000 0.991 45 T CA -0.904 61.267 62.100 0.118 0.000 0.990 45 T CB 1.388 70.274 68.868 0.030 0.000 0.991 45 T HN 0.880 nan 8.240 nan 0.000 0.440 46 G N 2.332 111.214 108.800 0.137 0.000 2.354 46 G HA2 0.447 4.404 3.960 -0.004 0.000 0.266 46 G HA3 0.447 4.404 3.960 -0.004 0.000 0.266 46 G C 0.612 175.577 174.900 0.108 0.000 1.242 46 G CA -0.271 44.919 45.100 0.150 0.000 0.923 46 G HN 0.753 nan 8.290 nan 0.000 0.476 47 L N 2.583 123.885 121.223 0.133 0.000 2.347 47 L HA 0.369 4.707 4.340 -0.004 0.000 0.196 47 L C 0.446 177.384 176.870 0.113 0.000 1.072 47 L CA 0.383 55.251 54.840 0.047 0.000 0.817 47 L CB 0.008 42.050 42.059 -0.029 0.000 1.029 47 L HN 0.330 nan 8.230 nan 0.000 0.478 48 I N -0.202 120.503 120.570 0.226 0.000 2.582 48 I HA 0.506 4.673 4.170 -0.004 0.000 0.292 48 I C -0.137 176.140 176.117 0.266 0.000 1.066 48 I CA -0.212 61.237 61.300 0.248 0.000 1.053 48 I CB 1.526 39.725 38.000 0.331 0.000 1.241 48 I HN -0.028 nan 8.210 nan 0.000 0.421 49 G N 1.779 110.703 108.800 0.207 0.000 2.569 49 G HA2 0.547 4.504 3.960 -0.004 0.000 0.300 49 G HA3 0.547 4.504 3.960 -0.004 0.000 0.300 49 G C 0.364 175.378 174.900 0.190 0.000 1.269 49 G CA -0.371 44.848 45.100 0.198 0.000 0.959 49 G HN 1.014 nan 8.290 nan 0.000 0.478 50 G N -0.420 108.506 108.800 0.210 0.000 2.390 50 G HA2 0.009 3.966 3.960 -0.004 0.000 0.299 50 G HA3 0.009 3.966 3.960 -0.004 0.000 0.299 50 G C 1.106 176.115 174.900 0.182 0.000 1.002 50 G CA 1.336 46.571 45.100 0.224 0.000 0.979 50 G HN 2.020 nan 8.290 nan 0.000 0.513 51 T N -1.743 112.932 114.554 0.202 0.000 12.655 51 T HA -0.401 3.946 4.350 -0.004 0.000 0.417 51 T C 1.383 176.200 174.700 0.195 0.000 1.457 51 T CA 2.473 64.689 62.100 0.194 0.000 2.398 51 T CB -1.301 67.639 68.868 0.121 0.000 2.819 51 T HN 1.934 nan 8.240 nan 0.000 0.750 52 N N 0.095 118.882 118.700 0.145 0.000 2.232 52 N HA 0.269 5.007 4.740 -0.004 0.000 0.240 52 N C -0.933 174.636 175.510 0.099 0.000 1.307 52 N CA -0.316 52.802 53.050 0.113 0.000 0.859 52 N CB 0.510 39.046 38.487 0.082 0.000 1.260 52 N HN 0.178 nan 8.380 nan 0.000 0.501 53 K N 1.317 121.784 120.400 0.112 0.000 2.253 53 K HA 0.273 4.590 4.320 -0.004 0.000 0.277 53 K C -0.174 176.489 176.600 0.106 0.000 1.053 53 K CA -0.388 55.956 56.287 0.095 0.000 0.892 53 K CB 1.406 33.959 32.500 0.089 0.000 1.102 53 K HN 0.247 nan 8.250 nan 0.000 0.469 54 R N 1.818 122.372 120.500 0.091 0.000 2.438 54 R HA 0.433 4.770 4.340 -0.004 0.000 0.287 54 R C -0.424 175.924 176.300 0.080 0.000 1.077 54 R CA -0.214 55.942 56.100 0.092 0.000 1.034 54 R CB 0.643 30.997 30.300 0.091 0.000 0.993 54 R HN 0.708 nan 8.270 nan 0.000 0.459 55 A N 5.907 128.774 122.820 0.079 0.000 2.351 55 A HA 0.372 4.690 4.320 -0.004 0.000 0.257 55 A C -2.129 175.490 177.584 0.057 0.000 1.087 55 A CA -1.562 50.516 52.037 0.068 0.000 0.798 55 A CB -0.004 19.039 19.000 0.071 0.000 1.033 55 A HN 0.645 nan 8.150 nan 0.000 0.488 56 P HA 0.186 nan 4.420 nan 0.000 0.263 56 P C 1.087 178.414 177.300 0.044 0.000 1.175 56 P CA 1.964 65.090 63.100 0.044 0.000 0.761 56 P CB 0.446 32.169 31.700 0.037 0.000 0.794 57 G N 1.037 109.864 108.800 0.045 0.000 2.234 57 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.260 57 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.260 57 G C 0.154 175.087 174.900 0.056 0.000 0.987 57 G CA 0.031 45.158 45.100 0.046 0.000 0.625 57 G HN 0.563 nan 8.290 nan 0.000 0.532 58 V N 3.055 123.005 119.914 0.060 0.000 2.530 58 V HA 0.418 4.535 4.120 -0.004 0.000 0.282 58 V C -1.245 174.933 176.094 0.140 0.000 1.048 58 V CA -1.167 61.175 62.300 0.071 0.000 0.997 58 V CB 1.201 33.044 31.823 0.034 0.000 0.987 58 V HN 0.178 nan 8.190 nan 0.000 0.477 59 P HA 0.101 nan 4.420 nan 0.000 0.266 59 P C 0.556 177.992 177.300 0.226 0.000 1.195 59 P CA 0.035 63.271 63.100 0.227 0.000 0.768 59 P CB 0.698 32.571 31.700 0.290 0.000 0.838 60 A N 3.872 126.757 122.820 0.109 0.000 1.972 60 A HA -0.227 4.090 4.320 -0.004 0.000 0.219 60 A C 2.202 179.800 177.584 0.022 0.000 1.169 60 A CA 1.563 53.640 52.037 0.067 0.000 0.635 60 A CB -0.983 18.036 19.000 0.032 0.000 0.810 60 A HN 0.596 nan 8.150 nan 0.000 0.446 61 R N -1.399 119.073 120.500 -0.047 0.000 2.198 61 R HA -0.190 4.147 4.340 -0.004 0.000 0.258 61 R C -0.517 175.596 176.300 -0.311 0.000 1.173 61 R CA 1.300 57.272 56.100 -0.214 0.000 0.991 61 R CB -0.370 29.735 30.300 -0.325 0.000 0.879 61 R HN 0.404 nan 8.270 nan 0.000 0.460 62 F N 0.426 120.351 119.950 -0.042 0.000 2.394 62 F HA 0.270 4.795 4.527 -0.004 0.000 0.340 62 F C 0.311 176.073 175.800 -0.064 0.000 1.105 62 F CA -0.188 57.769 58.000 -0.071 0.000 1.124 62 F CB 1.765 40.741 39.000 -0.041 0.000 1.145 62 F HN 0.028 nan 8.300 nan 0.000 0.505 63 S N 1.034 116.774 115.700 0.067 0.000 2.570 63 S HA 0.895 5.363 4.470 -0.004 0.000 0.270 63 S C -0.778 173.802 174.600 -0.032 0.000 1.149 63 S CA -0.870 57.347 58.200 0.028 0.000 0.837 63 S CB 1.620 64.825 63.200 0.009 0.000 1.124 63 S HN 0.936 nan 8.310 nan 0.000 0.465 64 G N 0.158 108.963 108.800 0.007 0.000 2.481 64 G HA2 0.795 4.753 3.960 -0.004 0.000 0.315 64 G HA3 0.795 4.753 3.960 -0.004 0.000 0.315 64 G C -0.580 174.356 174.900 0.061 0.000 1.231 64 G CA -0.313 44.797 45.100 0.018 0.000 0.968 64 G HN 1.740 nan 8.290 nan 0.000 0.482 65 S N -0.243 115.506 115.700 0.081 0.000 2.703 65 S HA 0.661 5.128 4.470 -0.004 0.000 0.273 65 S C -1.385 173.275 174.600 0.100 0.000 1.178 65 S CA -0.912 57.334 58.200 0.076 0.000 0.838 65 S CB 0.825 64.048 63.200 0.038 0.000 1.178 65 S HN 0.600 nan 8.310 nan 0.000 0.494 66 L N 0.963 122.229 121.223 0.073 0.000 2.317 66 L HA 0.639 4.976 4.340 -0.004 0.000 0.281 66 L C -1.055 175.846 176.870 0.052 0.000 1.024 66 L CA -0.779 54.103 54.840 0.071 0.000 0.810 66 L CB 1.384 43.474 42.059 0.051 0.000 1.240 66 L HN 0.597 nan 8.230 nan 0.000 0.427 67 I N 2.492 123.096 120.570 0.056 0.000 2.411 67 I HA 0.402 4.569 4.170 -0.004 0.000 0.284 67 I C 1.005 177.145 176.117 0.039 0.000 1.012 67 I CA -0.269 61.056 61.300 0.041 0.000 1.119 67 I CB 1.413 39.436 38.000 0.038 0.000 1.261 67 I HN 0.866 nan 8.210 nan 0.000 0.448 68 G N 5.445 114.263 108.800 0.029 0.000 2.690 68 G HA2 -0.384 3.574 3.960 -0.004 0.000 0.334 68 G HA3 -0.384 3.574 3.960 -0.004 0.000 0.334 68 G C 0.753 175.670 174.900 0.028 0.000 1.250 68 G CA 0.953 46.068 45.100 0.025 0.000 0.994 68 G HN 0.581 nan 8.290 nan 0.000 0.549 69 D N 1.641 122.058 120.400 0.029 0.000 2.218 69 D HA 0.044 4.681 4.640 -0.004 0.000 0.204 69 D C 1.798 178.122 176.300 0.040 0.000 0.976 69 D CA 1.075 55.093 54.000 0.030 0.000 0.853 69 D CB 0.011 40.828 40.800 0.029 0.000 0.939 69 D HN 0.519 nan 8.370 nan 0.000 0.481 70 R N -0.195 120.339 120.500 0.055 0.000 2.758 70 R HA 0.714 5.051 4.340 -0.004 0.000 0.265 70 R C -0.307 176.059 176.300 0.109 0.000 1.016 70 R CA -0.847 55.301 56.100 0.080 0.000 1.040 70 R CB 1.593 31.950 30.300 0.095 0.000 1.152 70 R HN -0.123 nan 8.270 nan 0.000 0.503 71 A N 0.821 123.732 122.820 0.151 0.000 2.316 71 A HA 0.704 5.021 4.320 -0.004 0.000 0.284 71 A C -0.670 177.145 177.584 0.385 0.000 1.115 71 A CA -0.374 51.810 52.037 0.246 0.000 0.812 71 A CB 0.950 20.096 19.000 0.243 0.000 1.064 71 A HN 0.731 nan 8.150 nan 0.000 0.489 72 A N 1.228 124.261 122.820 0.354 0.000 2.422 72 A HA 0.639 4.956 4.320 -0.004 0.000 0.302 72 A C -1.248 176.264 177.584 -0.120 0.000 1.041 72 A CA -0.430 51.708 52.037 0.169 0.000 0.708 72 A CB 1.175 20.210 19.000 0.058 0.000 1.257 72 A HN 1.414 nan 8.150 nan 0.000 0.414 73 L N 1.879 122.718 121.223 -0.640 0.000 2.287 73 L HA 0.698 5.035 4.340 -0.004 0.000 0.287 73 L C -0.252 176.345 176.870 -0.455 0.000 1.022 73 L CA 0.418 54.739 54.840 -0.865 0.000 0.814 73 L CB 1.731 42.797 42.059 -1.655 0.000 1.217 73 L HN 0.650 nan 8.230 nan 0.000 0.420 74 T N 6.376 120.761 114.554 -0.281 0.000 2.824 74 T HA 0.592 4.939 4.350 -0.004 0.000 0.280 74 T C -0.139 174.430 174.700 -0.219 0.000 0.995 74 T CA -0.149 61.826 62.100 -0.208 0.000 1.009 74 T CB 0.858 69.644 68.868 -0.136 0.000 0.955 74 T HN 0.401 nan 8.240 nan 0.000 0.452 75 I N 3.014 123.426 120.570 -0.263 0.000 2.355 75 I HA 0.255 4.422 4.170 -0.004 0.000 0.288 75 I C 0.162 176.113 176.117 -0.277 0.000 0.999 75 I CA -0.650 60.426 61.300 -0.373 0.000 1.163 75 I CB 1.490 39.231 38.000 -0.432 0.000 1.316 75 I HN 0.502 nan 8.210 nan 0.000 0.454 76 T N 4.703 119.099 114.554 -0.262 0.000 2.811 76 T HA 0.438 4.785 4.350 -0.004 0.000 0.309 76 T C 0.644 175.239 174.700 -0.175 0.000 1.005 76 T CA -0.311 61.683 62.100 -0.177 0.000 0.955 76 T CB 0.737 69.526 68.868 -0.132 0.000 0.970 76 T HN 1.031 nan 8.240 nan 0.000 0.496 77 G N 2.764 111.475 108.800 -0.147 0.000 2.520 77 G HA2 0.070 4.028 3.960 -0.004 0.000 0.264 77 G HA3 0.070 4.028 3.960 -0.004 0.000 0.264 77 G C 0.170 174.983 174.900 -0.145 0.000 1.140 77 G CA -0.579 44.447 45.100 -0.124 0.000 1.012 77 G HN 1.116 nan 8.290 nan 0.000 0.511 78 A N 0.331 123.063 122.820 -0.147 0.000 2.540 78 A HA 0.530 4.847 4.320 -0.004 0.000 0.239 78 A C 0.738 178.263 177.584 -0.099 0.000 1.061 78 A CA 0.697 52.646 52.037 -0.146 0.000 0.758 78 A CB 0.338 19.268 19.000 -0.117 0.000 0.991 78 A HN 0.702 nan 8.150 nan 0.000 0.502 79 Q N 0.352 120.101 119.800 -0.084 0.000 2.248 79 Q HA 0.343 4.680 4.340 -0.004 0.000 0.263 79 Q C 1.344 177.328 176.000 -0.026 0.000 1.007 79 Q CA 0.040 55.813 55.803 -0.050 0.000 0.877 79 Q CB 1.455 30.170 28.738 -0.039 0.000 1.315 79 Q HN 0.927 nan 8.270 nan 0.000 0.454 80 T N -1.864 112.671 114.554 -0.032 0.000 2.803 80 T HA -0.190 4.157 4.350 -0.004 0.000 0.269 80 T C 1.228 175.921 174.700 -0.012 0.000 1.052 80 T CA 1.578 63.657 62.100 -0.036 0.000 1.136 80 T CB -0.109 68.727 68.868 -0.055 0.000 0.864 80 T HN 0.691 nan 8.240 nan 0.000 0.467 81 E N 1.683 121.887 120.200 0.006 0.000 2.472 81 E HA -0.122 4.226 4.350 -0.004 0.000 0.200 81 E C 0.755 177.406 176.600 0.084 0.000 1.046 81 E CA 0.753 57.171 56.400 0.030 0.000 0.871 81 E CB -0.404 29.317 29.700 0.036 0.000 0.806 81 E HN 0.497 nan 8.360 nan 0.000 0.533 82 D N 1.622 122.090 120.400 0.114 0.000 2.349 82 D HA -0.002 4.635 4.640 -0.004 0.000 0.224 82 D C -0.164 176.282 176.300 0.243 0.000 1.029 82 D CA 0.239 54.383 54.000 0.240 0.000 0.879 82 D CB -0.104 40.806 40.800 0.185 0.000 0.906 82 D HN 0.355 nan 8.370 nan 0.000 0.528 83 E N 0.669 120.936 120.200 0.111 0.000 2.406 83 E HA 0.319 4.666 4.350 -0.004 0.000 0.258 83 E C -0.069 176.544 176.600 0.022 0.000 1.043 83 E CA 0.047 56.490 56.400 0.072 0.000 0.929 83 E CB 0.588 30.286 29.700 -0.003 0.000 0.969 83 E HN 0.135 nan 8.360 nan 0.000 0.462 84 A N 3.388 126.212 122.820 0.006 0.000 2.490 84 A HA 0.442 4.759 4.320 -0.004 0.000 0.292 84 A C -1.462 175.977 177.584 -0.242 0.000 1.047 84 A CA -0.856 51.056 52.037 -0.209 0.000 0.632 84 A CB 0.745 19.461 19.000 -0.474 0.000 1.323 84 A HN 0.453 nan 8.150 nan 0.000 0.448 85 I N 0.746 121.096 120.570 -0.368 0.000 2.359 85 I HA 0.447 4.615 4.170 -0.004 0.000 0.294 85 I C -1.329 174.437 176.117 -0.584 0.000 0.987 85 I CA -0.371 60.706 61.300 -0.372 0.000 1.225 85 I CB 1.196 38.982 38.000 -0.356 0.000 1.366 85 I HN 0.564 nan 8.210 nan 0.000 0.466 86 Y N 5.711 125.891 120.300 -0.199 0.000 2.328 86 Y HA 0.492 5.039 4.550 -0.006 0.000 0.337 86 Y C -0.510 175.363 175.900 -0.045 0.000 0.966 86 Y CA -0.574 57.533 58.100 0.013 0.000 1.136 86 Y CB 1.108 39.677 38.460 0.182 0.000 1.170 86 Y HN 0.298 nan 8.280 nan 0.000 0.470 87 F N 2.655 122.856 119.950 0.418 0.000 2.443 87 F HA 0.558 5.083 4.527 -0.004 0.000 0.335 87 F C 0.288 176.173 175.800 0.142 0.000 1.104 87 F CA -1.351 56.816 58.000 0.279 0.000 1.013 87 F CB 1.001 40.144 39.000 0.239 0.000 1.136 87 F HN 0.539 nan 8.300 nan 0.000 0.470 88 c N 1.303 119.848 118.600 -0.092 0.000 2.358 88 c HA 0.997 5.565 4.570 -0.004 0.000 0.354 88 c C -0.203 173.702 174.090 -0.308 0.000 1.183 88 c CA -0.737 55.145 56.329 -0.746 0.000 2.150 88 c CB 0.524 42.151 42.510 -1.471 0.000 2.361 88 c HN 1.080 nan 8.230 nan 0.000 0.535 89 A N 2.549 125.107 122.820 -0.437 0.000 2.486 89 A HA 0.818 5.136 4.320 -0.004 0.000 0.300 89 A C -1.198 176.153 177.584 -0.389 0.000 1.048 89 A CA -0.537 51.189 52.037 -0.518 0.000 0.696 89 A CB 0.943 19.388 19.000 -0.925 0.000 1.278 89 A HN 1.008 nan 8.150 nan 0.000 0.405 90 L N 2.020 123.040 121.223 -0.338 0.000 2.362 90 L HA 0.412 4.750 4.340 -0.004 0.000 0.275 90 L C -0.619 176.148 176.870 -0.172 0.000 0.998 90 L CA -0.591 54.153 54.840 -0.160 0.000 0.820 90 L CB 1.614 43.614 42.059 -0.100 0.000 1.270 90 L HN 0.725 nan 8.230 nan 0.000 0.415 91 W N 4.091 125.355 121.300 -0.061 0.000 2.266 91 W HA 0.121 4.778 4.660 -0.005 0.000 0.317 91 W C 0.164 176.641 176.519 -0.070 0.000 1.310 91 W CA 0.030 57.351 57.345 -0.040 0.000 1.207 91 W CB 1.142 30.646 29.460 0.074 0.000 1.199 91 W HN 0.525 nan 8.180 nan 0.000 0.544 92 N N 3.496 122.209 118.700 0.022 0.000 2.617 92 N HA 0.054 4.791 4.740 -0.004 0.000 0.263 92 N C 0.515 175.871 175.510 -0.257 0.000 1.074 92 N CA 0.379 53.359 53.050 -0.117 0.000 0.841 92 N CB 1.126 39.507 38.487 -0.175 0.000 1.221 92 N HN 0.553 nan 8.380 nan 0.000 0.529 93 S N 4.073 119.736 115.700 -0.061 0.000 4.158 93 S HA -0.360 4.107 4.470 -0.004 0.000 0.538 93 S C 1.325 175.914 174.600 -0.018 0.000 1.845 93 S CA 2.235 60.407 58.200 -0.047 0.000 4.227 93 S CB -1.299 61.854 63.200 -0.078 0.000 0.452 93 S HN 0.774 nan 8.310 nan 0.000 0.455 94 N N 2.370 121.015 118.700 -0.092 0.000 2.216 94 N HA 0.089 4.826 4.740 -0.004 0.000 0.183 94 N C 0.641 176.209 175.510 0.098 0.000 1.017 94 N CA 1.673 54.744 53.050 0.034 0.000 0.861 94 N CB -0.112 38.439 38.487 0.107 0.000 0.986 94 N HN 0.863 nan 8.380 nan 0.000 0.428 95 H N -1.645 117.470 119.070 0.076 0.000 2.747 95 H HA 0.402 4.955 4.556 -0.005 0.000 0.371 95 H C -0.979 174.167 175.328 -0.304 0.000 1.161 95 H CA -1.112 54.894 56.048 -0.069 0.000 1.167 95 H CB 1.319 31.036 29.762 -0.076 0.000 1.732 95 H HN -0.116 nan 8.280 nan 0.000 0.544 96 L N 2.237 123.195 121.223 -0.443 0.000 2.312 96 L HA 0.338 4.676 4.340 -0.004 0.000 0.281 96 L C -0.952 175.630 176.870 -0.479 0.000 1.070 96 L CA -0.393 53.942 54.840 -0.841 0.000 0.805 96 L CB 1.134 42.447 42.059 -1.243 0.000 1.174 96 L HN 0.518 nan 8.230 nan 0.000 0.434 97 V N 5.728 125.374 119.914 -0.447 0.000 2.483 97 V HA 0.383 4.501 4.120 -0.004 0.000 0.297 97 V C -0.320 175.570 176.094 -0.340 0.000 1.027 97 V CA -0.541 61.602 62.300 -0.261 0.000 0.855 97 V CB 1.195 32.966 31.823 -0.088 0.000 0.995 97 V HN 0.511 nan 8.190 nan 0.000 0.424 98 F N 2.444 122.290 119.950 -0.174 0.000 2.389 98 F HA 0.624 5.148 4.527 -0.005 0.000 0.337 98 F C 1.323 177.081 175.800 -0.072 0.000 1.112 98 F CA 0.439 58.345 58.000 -0.157 0.000 1.192 98 F CB 1.000 39.862 39.000 -0.230 0.000 1.185 98 F HN 0.596 nan 8.300 nan 0.000 0.552 99 G N 0.630 109.547 108.800 0.196 0.000 2.621 99 G HA2 0.373 4.330 3.960 -0.004 0.000 0.271 99 G HA3 0.373 4.330 3.960 -0.004 0.000 0.271 99 G C 0.981 176.064 174.900 0.304 0.000 1.236 99 G CA -0.285 44.926 45.100 0.185 0.000 0.958 99 G HN 0.904 nan 8.290 nan 0.000 0.512 100 G N -1.561 107.388 108.800 0.248 0.000 2.650 100 G HA2 0.478 4.435 3.960 -0.004 0.000 0.214 100 G HA3 0.478 4.435 3.960 -0.004 0.000 0.214 100 G C 0.948 176.069 174.900 0.369 0.000 1.136 100 G CA 0.942 46.204 45.100 0.270 0.000 0.789 100 G HN 1.964 nan 8.290 nan 0.000 0.536 101 G N -1.709 107.273 108.800 0.304 0.000 2.675 101 G HA2 0.155 4.112 3.960 -0.004 0.000 0.686 101 G HA3 0.155 4.112 3.960 -0.004 0.000 0.686 101 G C -0.613 174.257 174.900 -0.051 0.000 1.215 101 G CA -0.391 44.620 45.100 -0.149 0.000 0.777 101 G HN 0.595 nan 8.290 nan 0.000 0.638 102 T N 2.580 117.097 114.554 -0.061 0.000 2.847 102 T HA 0.485 4.832 4.350 -0.004 0.000 0.291 102 T C 0.263 175.000 174.700 0.062 0.000 0.998 102 T CA -0.722 61.413 62.100 0.060 0.000 0.967 102 T CB 1.266 70.230 68.868 0.160 0.000 0.954 102 T HN 0.629 nan 8.240 nan 0.000 0.441 103 K N 2.509 122.939 120.400 0.051 0.000 2.383 103 K HA 0.296 4.613 4.320 -0.004 0.000 0.286 103 K C -0.516 176.163 176.600 0.131 0.000 1.051 103 K CA -0.669 55.663 56.287 0.074 0.000 0.974 103 K CB 0.606 33.146 32.500 0.066 0.000 0.968 103 K HN 0.265 nan 8.250 nan 0.000 0.475 104 L N 3.501 124.836 121.223 0.187 0.000 2.265 104 L HA 0.185 4.522 4.340 -0.004 0.000 0.289 104 L C -0.345 176.615 176.870 0.150 0.000 1.033 104 L CA 0.048 54.999 54.840 0.185 0.000 0.814 104 L CB 1.043 43.271 42.059 0.281 0.000 1.203 104 L HN 0.569 nan 8.230 nan 0.000 0.423 105 E N 5.330 125.613 120.200 0.138 0.000 2.156 105 E HA 0.297 4.644 4.350 -0.004 0.000 0.279 105 E C -1.008 175.660 176.600 0.113 0.000 0.965 105 E CA -0.819 55.676 56.400 0.158 0.000 0.789 105 E CB 1.031 30.872 29.700 0.234 0.000 1.098 105 E HN 0.496 nan 8.360 nan 0.000 0.397 106 I N 4.525 125.132 120.570 0.061 0.000 2.342 106 I HA 0.167 4.334 4.170 -0.004 0.000 0.291 106 I C 0.638 176.714 176.117 -0.069 0.000 1.010 106 I CA -0.244 61.052 61.300 -0.006 0.000 1.308 106 I CB 0.954 38.926 38.000 -0.046 0.000 1.400 106 I HN 0.529 nan 8.210 nan 0.000 0.488 107 K N 6.586 126.950 120.400 -0.059 0.000 2.295 107 K HA 0.401 4.719 4.320 -0.004 0.000 0.270 107 K C -0.176 176.234 176.600 -0.317 0.000 1.011 107 K CA -0.266 55.942 56.287 -0.131 0.000 0.953 107 K CB 0.938 33.445 32.500 0.012 0.000 0.956 107 K HN 0.729 nan 8.250 nan 0.000 0.477 108 R N -0.593 119.572 120.500 -0.558 0.000 2.781 108 R HA 0.266 4.603 4.340 -0.004 0.000 0.268 108 R C -1.142 175.027 176.300 -0.218 0.000 1.047 108 R CA -0.933 54.933 56.100 -0.390 0.000 0.925 108 R CB 0.012 30.047 30.300 -0.442 0.000 1.246 108 R HN 0.569 nan 8.270 nan 0.000 0.456 109 T N -0.924 113.580 114.554 -0.083 0.000 2.926 109 T HA 0.331 4.678 4.350 -0.004 0.000 0.307 109 T C 0.853 175.635 174.700 0.136 0.000 1.059 109 T CA -0.396 61.726 62.100 0.036 0.000 1.122 109 T CB 0.740 69.625 68.868 0.027 0.000 0.972 109 T HN 0.952 nan 8.240 nan 0.000 0.545 110 V N 0.052 120.090 119.914 0.206 0.000 2.673 110 V HA 0.565 4.682 4.120 -0.004 0.000 0.303 110 V C 0.212 176.456 176.094 0.250 0.000 1.046 110 V CA -0.491 61.989 62.300 0.299 0.000 1.126 110 V CB -0.741 31.216 31.823 0.223 0.000 0.934 110 V HN 1.340 nan 8.190 nan 0.000 0.487 111 A N 4.805 127.818 122.820 0.322 0.000 2.335 111 A HA 0.898 5.216 4.320 -0.004 0.000 0.304 111 A C 0.200 177.914 177.584 0.217 0.000 1.118 111 A CA -0.280 51.891 52.037 0.223 0.000 0.757 111 A CB 1.152 20.262 19.000 0.183 0.000 1.188 111 A HN 2.222 nan 8.150 nan 0.000 0.460 112 A N 4.154 127.054 122.820 0.134 0.000 2.407 112 A HA 0.669 4.987 4.320 -0.004 0.000 0.248 112 A C -2.231 175.340 177.584 -0.022 0.000 1.082 112 A CA -1.177 50.881 52.037 0.034 0.000 0.785 112 A CB -0.340 18.687 19.000 0.045 0.000 1.020 112 A HN 0.607 nan 8.150 nan 0.000 0.489 113 P HA 0.182 nan 4.420 nan 0.000 0.275 113 P C -0.427 176.839 177.300 -0.058 0.000 1.227 113 P CA -0.145 62.921 63.100 -0.057 0.000 0.781 113 P CB 0.864 32.389 31.700 -0.292 0.000 0.906 114 S N 0.965 116.670 115.700 0.008 0.000 2.548 114 S HA 0.300 4.768 4.470 -0.004 0.000 0.277 114 S C 0.227 174.723 174.600 -0.174 0.000 1.315 114 S CA -0.442 57.700 58.200 -0.097 0.000 1.050 114 S CB 0.292 63.529 63.200 0.061 0.000 0.918 114 S HN 0.220 nan 8.310 nan 0.000 0.497 115 V N 4.110 123.753 119.914 -0.452 0.000 2.555 115 V HA 0.647 4.764 4.120 -0.004 0.000 0.302 115 V C -0.957 174.714 176.094 -0.705 0.000 1.038 115 V CA -0.646 61.432 62.300 -0.369 0.000 0.887 115 V CB 1.080 32.745 31.823 -0.264 0.000 0.991 115 V HN 0.779 nan 8.190 nan 0.000 0.434 116 F N 3.693 123.586 119.950 -0.096 0.000 2.588 116 F HA 0.678 5.202 4.527 -0.006 0.000 0.310 116 F C -0.359 175.279 175.800 -0.270 0.000 1.082 116 F CA -0.581 57.284 58.000 -0.225 0.000 0.929 116 F CB 2.045 40.874 39.000 -0.286 0.000 1.254 116 F HN 0.332 nan 8.300 nan 0.000 0.455 117 I N 2.344 122.805 120.570 -0.181 0.000 2.509 117 I HA 0.585 4.752 4.170 -0.004 0.000 0.293 117 I C -1.734 174.197 176.117 -0.311 0.000 1.020 117 I CA -0.666 60.607 61.300 -0.046 0.000 1.088 117 I CB 1.329 39.442 38.000 0.188 0.000 1.267 117 I HN 0.443 nan 8.210 nan 0.000 0.430 118 F N 8.036 128.097 119.950 0.185 0.000 2.477 118 F HA 0.538 5.062 4.527 -0.005 0.000 0.335 118 F C -2.135 173.595 175.800 -0.117 0.000 1.130 118 F CA -2.214 55.791 58.000 0.008 0.000 0.948 118 F CB 1.218 40.227 39.000 0.015 0.000 1.154 118 F HN 0.253 nan 8.300 nan 0.000 0.439 119 P HA 0.176 nan 4.420 nan 0.000 0.274 119 P C -2.616 174.547 177.300 -0.228 0.000 1.246 119 P CA -1.451 61.288 63.100 -0.602 0.000 0.795 119 P CB 0.016 31.021 31.700 -1.159 0.000 1.006 120 P HA 0.012 nan 4.420 nan 0.000 0.269 120 P C 0.082 177.277 177.300 -0.175 0.000 1.209 120 P CA 0.174 63.126 63.100 -0.246 0.000 0.776 120 P CB 0.165 31.597 31.700 -0.447 0.000 0.876 121 S N 0.883 116.507 115.700 -0.128 0.000 2.585 121 S HA 0.075 4.542 4.470 -0.004 0.000 0.273 121 S C 0.884 175.439 174.600 -0.075 0.000 1.339 121 S CA -0.427 57.720 58.200 -0.088 0.000 1.028 121 S CB 0.355 63.510 63.200 -0.075 0.000 0.906 121 S HN 0.350 nan 8.310 nan 0.000 0.528 122 D N 1.321 121.695 120.400 -0.044 0.000 2.221 122 D HA -0.106 4.532 4.640 -0.004 0.000 0.204 122 D C 1.700 177.983 176.300 -0.029 0.000 0.982 122 D CA 1.384 55.370 54.000 -0.024 0.000 0.857 122 D CB -0.145 40.651 40.800 -0.008 0.000 0.934 122 D HN 0.793 nan 8.370 nan 0.000 0.475 123 E N 0.314 120.492 120.200 -0.037 0.000 2.106 123 E HA -0.176 4.171 4.350 -0.004 0.000 0.192 123 E C 2.041 178.615 176.600 -0.043 0.000 0.984 123 E CA 0.521 56.899 56.400 -0.036 0.000 0.806 123 E CB -0.039 29.639 29.700 -0.037 0.000 0.750 123 E HN 0.327 nan 8.360 nan 0.000 0.458 124 Q N 0.805 120.568 119.800 -0.061 0.000 2.079 124 Q HA -0.136 4.201 4.340 -0.004 0.000 0.200 124 Q C 2.249 178.208 176.000 -0.068 0.000 0.974 124 Q CA 0.804 56.564 55.803 -0.071 0.000 0.840 124 Q CB 0.047 28.725 28.738 -0.100 0.000 0.898 124 Q HN 0.272 nan 8.270 nan 0.000 0.430 125 L N 0.639 121.820 121.223 -0.071 0.000 2.079 125 L HA -0.219 4.118 4.340 -0.004 0.000 0.210 125 L C 2.447 179.308 176.870 -0.015 0.000 1.081 125 L CA 1.297 56.110 54.840 -0.045 0.000 0.752 125 L CB -0.347 41.701 42.059 -0.020 0.000 0.896 125 L HN 0.151 nan 8.230 nan 0.000 0.433 126 K N -0.128 120.263 120.400 -0.015 0.000 2.160 126 K HA -0.188 4.130 4.320 -0.004 0.000 0.206 126 K C 2.239 178.833 176.600 -0.010 0.000 1.047 126 K CA 1.784 58.066 56.287 -0.008 0.000 0.930 126 K CB -0.188 32.306 32.500 -0.011 0.000 0.720 126 K HN 0.435 nan 8.250 nan 0.000 0.450 127 S N -1.293 114.396 115.700 -0.019 0.000 2.527 127 S HA 0.073 4.541 4.470 -0.004 0.000 0.222 127 S C 1.386 175.977 174.600 -0.014 0.000 0.985 127 S CA 0.655 58.844 58.200 -0.018 0.000 0.921 127 S CB 0.546 63.731 63.200 -0.025 0.000 0.772 127 S HN 0.443 nan 8.310 nan 0.000 0.529 128 G N 0.512 109.305 108.800 -0.012 0.000 2.184 128 G HA2 -0.153 3.804 3.960 -0.004 0.000 0.206 128 G HA3 -0.153 3.804 3.960 -0.004 0.000 0.206 128 G C 0.199 175.094 174.900 -0.008 0.000 0.995 128 G CA 0.166 45.264 45.100 -0.003 0.000 0.651 128 G HN 1.259 nan 8.290 nan 0.000 0.511 129 T N -2.160 112.376 114.554 -0.030 0.000 2.907 129 T HA 0.924 5.272 4.350 -0.004 0.000 0.290 129 T C -0.422 174.216 174.700 -0.102 0.000 1.066 129 T CA 0.133 62.205 62.100 -0.046 0.000 1.012 129 T CB 2.428 71.270 68.868 -0.044 0.000 1.184 129 T HN 1.852 nan 8.240 nan 0.000 0.522 130 A N 1.009 123.743 122.820 -0.143 0.000 2.375 130 A HA 0.713 5.030 4.320 -0.004 0.000 0.295 130 A C -0.422 177.017 177.584 -0.242 0.000 1.066 130 A CA -0.777 51.085 52.037 -0.292 0.000 0.722 130 A CB 1.418 20.097 19.000 -0.534 0.000 1.206 130 A HN 0.762 nan 8.150 nan 0.000 0.435 131 S N 0.950 116.516 115.700 -0.223 0.000 2.449 131 S HA 0.595 5.062 4.470 -0.004 0.000 0.310 131 S C -0.303 174.206 174.600 -0.151 0.000 1.096 131 S CA -0.495 57.606 58.200 -0.164 0.000 1.095 131 S CB 1.461 64.598 63.200 -0.105 0.000 1.007 131 S HN 0.648 nan 8.310 nan 0.000 0.474 132 V N 3.847 123.678 119.914 -0.138 0.000 2.398 132 V HA 0.503 4.621 4.120 -0.004 0.000 0.286 132 V C -0.227 175.960 176.094 0.154 0.000 1.026 132 V CA -0.645 61.664 62.300 0.016 0.000 0.868 132 V CB 1.490 33.322 31.823 0.015 0.000 0.982 132 V HN 0.654 nan 8.190 nan 0.000 0.443 133 V N 3.785 123.919 119.914 0.367 0.000 2.513 133 V HA 0.457 4.574 4.120 -0.004 0.000 0.299 133 V C -0.215 176.264 176.094 0.642 0.000 1.035 133 V CA -0.492 62.090 62.300 0.470 0.000 0.889 133 V CB 1.874 33.887 31.823 0.316 0.000 0.988 133 V HN 1.021 nan 8.190 nan 0.000 0.440 134 c N 6.621 125.571 118.600 0.583 0.000 2.379 134 c HA 0.822 5.390 4.570 -0.004 0.000 0.323 134 c C -0.698 173.557 174.090 0.276 0.000 1.262 134 c CA -0.591 55.925 56.329 0.311 0.000 1.581 134 c CB 0.544 43.017 42.510 -0.060 0.000 2.221 134 c HN 0.845 nan 8.230 nan 0.000 0.497 135 L N 6.590 127.987 121.223 0.291 0.000 2.341 135 L HA 0.802 5.140 4.340 -0.004 0.000 0.278 135 L C -1.389 175.625 176.870 0.241 0.000 1.005 135 L CA -0.199 54.827 54.840 0.310 0.000 0.818 135 L CB 1.473 43.795 42.059 0.439 0.000 1.259 135 L HN 0.584 nan 8.230 nan 0.000 0.418 136 L N 5.039 126.375 121.223 0.189 0.000 2.294 136 L HA 0.537 4.875 4.340 -0.004 0.000 0.283 136 L C -0.512 176.557 176.870 0.331 0.000 1.015 136 L CA -0.102 54.814 54.840 0.126 0.000 0.831 136 L CB 1.097 43.087 42.059 -0.114 0.000 1.217 136 L HN 0.663 nan 8.230 nan 0.000 0.420 137 N N 2.641 121.538 118.700 0.327 0.000 2.342 137 N HA 0.393 5.130 4.740 -0.004 0.000 0.293 137 N C -0.683 175.010 175.510 0.305 0.000 1.026 137 N CA -0.460 52.786 53.050 0.325 0.000 0.857 137 N CB 0.812 39.486 38.487 0.311 0.000 1.256 137 N HN 0.536 nan 8.380 nan 0.000 0.484 138 N N 1.542 120.372 118.700 0.216 0.000 2.681 138 N HA -0.219 4.518 4.740 -0.004 0.000 0.259 138 N C -1.394 174.209 175.510 0.156 0.000 1.066 138 N CA 0.466 53.579 53.050 0.104 0.000 0.717 138 N CB -1.363 37.176 38.487 0.087 0.000 0.885 138 N HN 0.403 nan 8.380 nan 0.000 0.547 139 F N -1.033 118.954 119.950 0.061 0.000 2.556 139 F HA 0.847 5.371 4.527 -0.004 0.000 0.327 139 F C -0.473 175.483 175.800 0.259 0.000 1.059 139 F CA -1.407 56.600 58.000 0.012 0.000 0.953 139 F CB 1.128 39.929 39.000 -0.332 0.000 1.227 139 F HN 0.037 nan 8.300 nan 0.000 0.478 140 Y N 2.354 122.834 120.300 0.299 0.000 2.482 140 Y HA 0.534 5.083 4.550 -0.001 0.000 0.334 140 Y C -2.932 173.248 175.900 0.467 0.000 1.091 140 Y CA -2.212 56.096 58.100 0.346 0.000 1.027 140 Y CB 2.502 41.069 38.460 0.178 0.000 1.306 140 Y HN 0.538 nan 8.280 nan 0.000 0.446 141 P HA 0.231 nan 4.420 nan 0.000 0.297 141 P C -0.009 177.252 177.300 -0.066 0.000 1.303 141 P CA -0.030 62.585 63.100 -0.807 0.000 0.753 141 P CB 1.229 32.530 31.700 -0.665 0.000 1.281 142 R N -0.713 119.608 120.500 -0.299 0.000 2.153 142 R HA -0.001 4.336 4.340 -0.004 0.000 0.218 142 R C 0.497 176.844 176.300 0.078 0.000 1.072 142 R CA 0.589 56.520 56.100 -0.282 0.000 0.990 142 R CB -0.062 29.743 30.300 -0.825 0.000 0.889 142 R HN 0.529 nan 8.270 nan 0.000 0.452 143 E N 0.421 120.607 120.200 -0.023 0.000 2.415 143 E HA 0.208 4.555 4.350 -0.004 0.000 0.263 143 E C -0.970 175.659 176.600 0.048 0.000 0.995 143 E CA 0.166 56.555 56.400 -0.020 0.000 0.915 143 E CB 1.171 30.817 29.700 -0.089 0.000 0.951 143 E HN 0.280 nan 8.360 nan 0.000 0.449 144 A N 3.759 126.591 122.820 0.019 0.000 2.555 144 A HA 0.372 4.690 4.320 -0.004 0.000 0.297 144 A C -1.045 176.502 177.584 -0.063 0.000 1.060 144 A CA -0.802 51.215 52.037 -0.033 0.000 0.710 144 A CB 1.421 20.305 19.000 -0.193 0.000 1.282 144 A HN 0.468 nan 8.150 nan 0.000 0.399 145 K N 1.286 121.639 120.400 -0.079 0.000 2.206 145 K HA 0.673 4.991 4.320 -0.004 0.000 0.264 145 K C -1.247 175.286 176.600 -0.112 0.000 0.967 145 K CA -0.488 55.755 56.287 -0.074 0.000 0.844 145 K CB 1.879 34.341 32.500 -0.063 0.000 1.099 145 K HN 0.475 nan 8.250 nan 0.000 0.441 146 V N 4.023 123.873 119.914 -0.107 0.000 2.448 146 V HA 0.298 4.415 4.120 -0.004 0.000 0.295 146 V C -0.736 175.264 176.094 -0.156 0.000 1.025 146 V CA -0.799 61.393 62.300 -0.180 0.000 0.859 146 V CB 1.696 33.404 31.823 -0.191 0.000 0.988 146 V HN 0.758 nan 8.190 nan 0.000 0.431 147 Q N 3.216 122.889 119.800 -0.212 0.000 2.330 147 Q HA 0.431 4.768 4.340 -0.004 0.000 0.269 147 Q C -1.592 174.300 176.000 -0.179 0.000 1.022 147 Q CA -0.440 55.296 55.803 -0.113 0.000 0.796 147 Q CB 2.682 31.381 28.738 -0.064 0.000 1.271 147 Q HN 0.717 nan 8.270 nan 0.000 0.450 148 W N 2.407 123.708 121.300 0.001 0.000 2.417 148 W HA 0.417 5.074 4.660 -0.004 0.000 0.317 148 W C 0.025 176.529 176.519 -0.025 0.000 1.121 148 W CA -0.372 56.978 57.345 0.008 0.000 1.208 148 W CB 1.155 30.636 29.460 0.035 0.000 1.253 148 W HN 0.196 nan 8.180 nan 0.000 0.533 149 K N 2.360 122.895 120.400 0.225 0.000 2.427 149 K HA 0.624 4.941 4.320 -0.004 0.000 0.252 149 K C -1.504 175.081 176.600 -0.025 0.000 0.931 149 K CA -1.078 55.244 56.287 0.059 0.000 0.793 149 K CB 2.655 35.149 32.500 -0.010 0.000 1.211 149 K HN 0.133 nan 8.250 nan 0.000 0.426 150 V N 2.811 122.628 119.914 -0.161 0.000 2.444 150 V HA 0.100 4.218 4.120 -0.004 0.000 0.294 150 V C -0.485 175.358 176.094 -0.417 0.000 1.022 150 V CA -0.630 61.425 62.300 -0.409 0.000 0.850 150 V CB 1.419 32.956 31.823 -0.477 0.000 0.992 150 V HN 0.852 nan 8.190 nan 0.000 0.426 151 D N 4.211 124.370 120.400 -0.402 0.000 2.702 151 D HA -0.249 4.388 4.640 -0.004 0.000 0.233 151 D C 1.001 177.204 176.300 -0.161 0.000 1.164 151 D CA 1.493 55.352 54.000 -0.235 0.000 0.638 151 D CB -0.973 39.732 40.800 -0.159 0.000 1.041 151 D HN 0.965 nan 8.370 nan 0.000 0.422 152 N N -2.881 115.731 118.700 -0.146 0.000 2.936 152 N HA -0.258 4.479 4.740 -0.004 0.000 0.236 152 N C 0.055 175.516 175.510 -0.083 0.000 0.930 152 N CA 0.812 53.805 53.050 -0.096 0.000 0.966 152 N CB -0.643 37.800 38.487 -0.073 0.000 1.090 152 N HN 0.441 nan 8.380 nan 0.000 0.592 153 A N 1.001 123.756 122.820 -0.108 0.000 2.301 153 A HA 0.538 4.855 4.320 -0.004 0.000 0.298 153 A C 0.079 177.629 177.584 -0.056 0.000 1.185 153 A CA -0.358 51.628 52.037 -0.084 0.000 0.830 153 A CB 0.904 19.839 19.000 -0.108 0.000 1.112 153 A HN 0.240 nan 8.150 nan 0.000 0.508 154 L N 2.600 123.807 121.223 -0.026 0.000 2.418 154 L HA 0.191 4.528 4.340 -0.004 0.000 0.274 154 L C 0.153 177.035 176.870 0.020 0.000 1.135 154 L CA 0.518 55.362 54.840 0.006 0.000 0.870 154 L CB 0.288 42.350 42.059 0.004 0.000 1.154 154 L HN 0.673 nan 8.230 nan 0.000 0.462 155 Q N 3.098 122.937 119.800 0.065 0.000 2.299 155 Q HA 0.394 4.732 4.340 -0.004 0.000 0.246 155 Q C -0.593 175.451 176.000 0.073 0.000 0.935 155 Q CA -0.118 55.724 55.803 0.065 0.000 0.887 155 Q CB 1.550 30.348 28.738 0.100 0.000 1.223 155 Q HN 0.699 nan 8.270 nan 0.000 0.439 156 S N -0.705 115.022 115.700 0.044 0.000 2.575 156 S HA 0.529 4.996 4.470 -0.004 0.000 0.278 156 S C 0.153 174.771 174.600 0.031 0.000 1.139 156 S CA 0.224 58.449 58.200 0.042 0.000 0.954 156 S CB 0.964 64.181 63.200 0.028 0.000 1.054 156 S HN 0.853 nan 8.310 nan 0.000 0.483 157 G N 3.639 112.461 108.800 0.037 0.000 2.258 157 G HA2 -0.255 3.703 3.960 -0.004 0.000 0.274 157 G HA3 -0.255 3.703 3.960 -0.004 0.000 0.274 157 G C 0.017 174.924 174.900 0.013 0.000 1.021 157 G CA 0.716 45.832 45.100 0.027 0.000 0.798 157 G HN 1.042 nan 8.290 nan 0.000 0.507 158 N N -0.832 117.869 118.700 0.001 0.000 2.451 158 N HA 0.344 5.081 4.740 -0.004 0.000 0.271 158 N C -0.019 175.448 175.510 -0.071 0.000 1.410 158 N CA 0.400 53.432 53.050 -0.030 0.000 0.884 158 N CB 0.203 38.666 38.487 -0.039 0.000 1.332 158 N HN 0.862 nan 8.380 nan 0.000 0.498 159 S N -1.085 114.600 115.700 -0.026 0.000 2.569 159 S HA 0.665 5.132 4.470 -0.004 0.000 0.280 159 S C -0.900 173.736 174.600 0.060 0.000 1.111 159 S CA -0.621 57.569 58.200 -0.016 0.000 0.887 159 S CB 2.604 65.826 63.200 0.036 0.000 1.095 159 S HN 0.151 nan 8.310 nan 0.000 0.476 160 Q N 0.200 120.048 119.800 0.079 0.000 2.484 160 Q HA 0.643 4.980 4.340 -0.004 0.000 0.285 160 Q C -1.452 174.626 176.000 0.130 0.000 1.097 160 Q CA -0.751 55.106 55.803 0.090 0.000 0.802 160 Q CB 2.614 31.386 28.738 0.056 0.000 1.444 160 Q HN 0.833 nan 8.270 nan 0.000 0.429 161 E N 0.097 120.364 120.200 0.113 0.000 2.383 161 E HA 0.630 4.977 4.350 -0.004 0.000 0.275 161 E C -1.879 174.781 176.600 0.101 0.000 0.918 161 E CA -0.381 56.094 56.400 0.125 0.000 0.764 161 E CB 2.323 32.094 29.700 0.119 0.000 1.252 161 E HN 0.362 nan 8.360 nan 0.000 0.449 162 S N 1.822 117.587 115.700 0.109 0.000 2.543 162 S HA 0.480 4.947 4.470 -0.004 0.000 0.273 162 S C -2.019 172.650 174.600 0.116 0.000 1.152 162 S CA -0.609 57.649 58.200 0.097 0.000 0.910 162 S CB 1.683 64.933 63.200 0.085 0.000 1.105 162 S HN 0.339 nan 8.310 nan 0.000 0.465 163 V N 4.402 124.381 119.914 0.109 0.000 2.823 163 V HA 0.857 4.974 4.120 -0.004 0.000 0.312 163 V C 0.210 176.377 176.094 0.121 0.000 1.072 163 V CA 0.002 62.383 62.300 0.135 0.000 0.937 163 V CB 1.989 33.888 31.823 0.127 0.000 1.013 163 V HN 1.132 nan 8.190 nan 0.000 0.430 164 T N 2.965 117.600 114.554 0.135 0.000 2.816 164 T HA 0.488 4.835 4.350 -0.004 0.000 0.282 164 T C 0.101 174.887 174.700 0.144 0.000 0.993 164 T CA -0.561 61.597 62.100 0.098 0.000 0.994 164 T CB 0.778 69.677 68.868 0.053 0.000 1.025 164 T HN 0.784 nan 8.240 nan 0.000 0.529 165 E N 0.504 120.745 120.200 0.070 0.000 2.371 165 E HA 0.073 4.421 4.350 -0.004 0.000 0.257 165 E C 0.115 176.678 176.600 -0.063 0.000 1.134 165 E CA -0.465 55.975 56.400 0.067 0.000 0.919 165 E CB 0.591 30.293 29.700 0.003 0.000 1.025 165 E HN 0.652 nan 8.360 nan 0.000 0.438 166 Q N 1.763 121.451 119.800 -0.187 0.000 2.286 166 Q HA -0.096 4.242 4.340 -0.004 0.000 0.290 166 Q C -0.225 175.596 176.000 -0.299 0.000 1.049 166 Q CA 0.144 55.612 55.803 -0.557 0.000 0.923 166 Q CB 0.530 28.974 28.738 -0.491 0.000 1.183 166 Q HN 0.368 nan 8.270 nan 0.000 0.383 167 D N 1.777 121.995 120.400 -0.303 0.000 2.425 167 D HA -0.060 4.578 4.640 -0.004 0.000 0.247 167 D C 0.645 176.854 176.300 -0.150 0.000 1.147 167 D CA 0.340 54.232 54.000 -0.179 0.000 0.879 167 D CB 1.008 41.715 40.800 -0.155 0.000 1.179 167 D HN 0.707 nan 8.370 nan 0.000 0.456 168 S N 3.206 118.842 115.700 -0.106 0.000 2.555 168 S HA -0.065 4.402 4.470 -0.004 0.000 0.230 168 S C 1.289 175.846 174.600 -0.072 0.000 0.978 168 S CA 0.605 58.757 58.200 -0.081 0.000 0.934 168 S CB 0.301 63.466 63.200 -0.059 0.000 0.766 168 S HN 0.473 nan 8.310 nan 0.000 0.533 169 K N 1.031 121.385 120.400 -0.077 0.000 2.266 169 K HA 0.096 4.413 4.320 -0.004 0.000 0.209 169 K C 1.282 177.838 176.600 -0.074 0.000 1.065 169 K CA 0.950 57.198 56.287 -0.064 0.000 0.946 169 K CB 0.003 32.472 32.500 -0.051 0.000 1.069 169 K HN 0.452 nan 8.250 nan 0.000 0.472 170 D N -0.551 119.799 120.400 -0.083 0.000 2.339 170 D HA 0.047 4.684 4.640 -0.004 0.000 0.217 170 D C -0.128 176.095 176.300 -0.129 0.000 1.050 170 D CA 0.165 54.113 54.000 -0.087 0.000 0.856 170 D CB 0.488 41.251 40.800 -0.061 0.000 0.922 170 D HN -0.049 nan 8.370 nan 0.000 0.518 171 S N -1.029 114.573 115.700 -0.163 0.000 3.476 171 S HA -0.175 4.292 4.470 -0.004 0.000 0.309 171 S C 0.469 174.908 174.600 -0.268 0.000 1.222 171 S CA 1.017 59.079 58.200 -0.230 0.000 0.922 171 S CB -2.577 60.471 63.200 -0.254 0.000 1.023 171 S HN 0.845 nan 8.310 nan 0.000 0.591 172 T N -1.222 113.185 114.554 -0.245 0.000 2.944 172 T HA 0.763 5.111 4.350 -0.004 0.000 0.284 172 T C -0.315 174.111 174.700 -0.457 0.000 1.010 172 T CA -0.653 61.312 62.100 -0.225 0.000 1.025 172 T CB 1.116 69.922 68.868 -0.103 0.000 1.079 172 T HN 0.160 nan 8.240 nan 0.000 0.516 173 Y N -0.487 119.578 120.300 -0.393 0.000 2.528 173 Y HA 0.664 5.212 4.550 -0.002 0.000 0.335 173 Y C 0.631 176.170 175.900 -0.602 0.000 1.093 173 Y CA -0.817 56.972 58.100 -0.518 0.000 1.134 173 Y CB 2.428 40.471 38.460 -0.695 0.000 1.253 173 Y HN 0.737 nan 8.280 nan 0.000 0.478 174 S N 1.692 117.362 115.700 -0.050 0.000 2.570 174 S HA 0.713 5.180 4.470 -0.004 0.000 0.286 174 S C -1.720 173.067 174.600 0.312 0.000 1.099 174 S CA -0.767 57.547 58.200 0.191 0.000 0.913 174 S CB 1.775 65.060 63.200 0.142 0.000 1.085 174 S HN 0.563 nan 8.310 nan 0.000 0.480 175 L N 1.690 123.164 121.223 0.418 0.000 2.422 175 L HA 0.809 5.147 4.340 -0.004 0.000 0.264 175 L C -0.919 176.081 176.870 0.217 0.000 0.984 175 L CA -0.142 54.879 54.840 0.302 0.000 0.819 175 L CB 2.094 44.348 42.059 0.325 0.000 1.330 175 L HN 0.666 nan 8.230 nan 0.000 0.410 176 S N 2.434 118.243 115.700 0.180 0.000 2.532 176 S HA 0.703 5.170 4.470 -0.004 0.000 0.299 176 S C -1.179 173.536 174.600 0.191 0.000 1.105 176 S CA -0.381 57.928 58.200 0.181 0.000 1.018 176 S CB 1.694 64.981 63.200 0.146 0.000 1.021 176 S HN 0.694 nan 8.310 nan 0.000 0.483 177 S N 2.947 118.799 115.700 0.253 0.000 2.521 177 S HA 0.744 5.211 4.470 -0.004 0.000 0.295 177 S C -1.003 173.861 174.600 0.440 0.000 1.098 177 S CA -0.371 58.034 58.200 0.341 0.000 0.999 177 S CB 1.517 64.951 63.200 0.390 0.000 1.034 177 S HN 0.741 nan 8.310 nan 0.000 0.483 178 T N 4.465 119.190 114.554 0.286 0.000 2.807 178 T HA 0.499 4.846 4.350 -0.004 0.000 0.279 178 T C -1.023 173.600 174.700 -0.128 0.000 0.993 178 T CA -0.395 61.773 62.100 0.115 0.000 0.970 178 T CB 1.133 70.029 68.868 0.046 0.000 0.950 178 T HN 0.539 nan 8.240 nan 0.000 0.441 179 L N 3.748 124.674 121.223 -0.495 0.000 2.272 179 L HA 0.602 4.939 4.340 -0.004 0.000 0.289 179 L C -0.304 176.357 176.870 -0.349 0.000 1.032 179 L CA 0.133 54.557 54.840 -0.693 0.000 0.810 179 L CB 1.233 42.449 42.059 -1.406 0.000 1.205 179 L HN 0.593 nan 8.230 nan 0.000 0.422 180 T N 6.834 121.260 114.554 -0.213 0.000 2.779 180 T HA 0.712 5.059 4.350 -0.004 0.000 0.280 180 T C -0.491 174.162 174.700 -0.078 0.000 0.987 180 T CA -0.368 61.657 62.100 -0.126 0.000 0.966 180 T CB 0.736 69.555 68.868 -0.082 0.000 0.933 180 T HN 0.552 nan 8.240 nan 0.000 0.442 181 L N 0.461 121.659 121.223 -0.042 0.000 2.341 181 L HA 0.830 5.167 4.340 -0.004 0.000 0.254 181 L C 0.319 177.208 176.870 0.032 0.000 1.040 181 L CA -1.450 53.406 54.840 0.026 0.000 0.837 181 L CB 1.547 43.673 42.059 0.111 0.000 1.425 181 L HN 0.565 nan 8.230 nan 0.000 0.414 182 S N -0.881 114.854 115.700 0.058 0.000 2.593 182 S HA 0.182 4.650 4.470 -0.004 0.000 0.269 182 S C 0.783 175.440 174.600 0.096 0.000 1.334 182 S CA -0.338 57.893 58.200 0.052 0.000 1.015 182 S CB 1.357 64.586 63.200 0.049 0.000 0.912 182 S HN 0.859 nan 8.310 nan 0.000 0.541 183 K N 1.154 121.598 120.400 0.073 0.000 2.032 183 K HA -0.187 4.131 4.320 -0.004 0.000 0.209 183 K C 2.285 178.976 176.600 0.153 0.000 1.048 183 K CA 1.498 57.857 56.287 0.119 0.000 0.927 183 K CB -0.955 31.587 32.500 0.069 0.000 0.712 183 K HN 0.802 nan 8.250 nan 0.000 0.441 184 A N 1.540 124.416 122.820 0.093 0.000 1.908 184 A HA -0.219 4.098 4.320 -0.004 0.000 0.218 184 A C 1.710 179.338 177.584 0.074 0.000 1.181 184 A CA 2.213 54.291 52.037 0.068 0.000 0.627 184 A CB -0.617 18.408 19.000 0.041 0.000 0.818 184 A HN 0.419 nan 8.150 nan 0.000 0.445 185 D N -2.097 118.370 120.400 0.111 0.000 2.149 185 D HA -0.106 4.531 4.640 -0.004 0.000 0.201 185 D C 1.641 178.085 176.300 0.238 0.000 0.972 185 D CA 1.234 55.319 54.000 0.143 0.000 0.835 185 D CB -0.417 40.483 40.800 0.167 0.000 0.966 185 D HN 0.588 nan 8.370 nan 0.000 0.476 186 Y N 1.951 122.343 120.300 0.153 0.000 2.274 186 Y HA -0.146 4.401 4.550 -0.004 0.000 0.290 186 Y C 1.754 177.773 175.900 0.198 0.000 1.145 186 Y CA 1.335 59.563 58.100 0.213 0.000 1.203 186 Y CB 0.129 38.630 38.460 0.070 0.000 0.984 186 Y HN -0.072 nan 8.280 nan 0.000 0.533 187 E N 0.016 120.229 120.200 0.023 0.000 2.427 187 E HA -0.110 4.238 4.350 -0.004 0.000 0.196 187 E C 1.508 178.035 176.600 -0.123 0.000 1.028 187 E CA 0.630 56.985 56.400 -0.075 0.000 0.864 187 E CB -0.030 29.674 29.700 0.005 0.000 0.813 187 E HN 0.561 nan 8.360 nan 0.000 0.514 188 K N 0.022 120.309 120.400 -0.188 0.000 2.426 188 K HA 0.047 4.364 4.320 -0.004 0.000 0.193 188 K C 0.339 176.602 176.600 -0.562 0.000 1.028 188 K CA 0.407 56.463 56.287 -0.385 0.000 1.047 188 K CB 0.375 32.562 32.500 -0.521 0.000 0.821 188 K HN 0.082 nan 8.250 nan 0.000 0.513 189 H N -0.709 118.323 119.070 -0.064 0.000 2.768 189 H HA 0.201 4.754 4.556 -0.004 0.000 0.371 189 H C 0.195 175.445 175.328 -0.130 0.000 1.151 189 H CA -0.569 55.394 56.048 -0.142 0.000 1.165 189 H CB 2.262 31.866 29.762 -0.264 0.000 1.722 189 H HN -0.192 nan 8.280 nan 0.000 0.543 190 K N 1.086 121.463 120.400 -0.038 0.000 2.161 190 K HA 0.165 4.483 4.320 -0.004 0.000 0.205 190 K C -0.007 176.546 176.600 -0.078 0.000 1.035 190 K CA 0.453 56.726 56.287 -0.023 0.000 0.970 190 K CB 0.607 33.091 32.500 -0.027 0.000 0.866 190 K HN 0.196 nan 8.250 nan 0.000 0.461 191 V N 2.509 122.272 119.914 -0.251 0.000 2.370 191 V HA 0.220 4.338 4.120 -0.004 0.000 0.279 191 V C -1.153 174.630 176.094 -0.519 0.000 1.029 191 V CA -0.613 61.524 62.300 -0.271 0.000 0.870 191 V CB 0.627 32.343 31.823 -0.179 0.000 0.984 191 V HN 0.121 nan 8.190 nan 0.000 0.451 192 Y N 3.076 123.120 120.300 -0.427 0.000 2.328 192 Y HA 0.739 5.286 4.550 -0.005 0.000 0.333 192 Y C 0.370 176.158 175.900 -0.186 0.000 0.958 192 Y CA -0.437 57.468 58.100 -0.326 0.000 1.167 192 Y CB 1.925 40.063 38.460 -0.537 0.000 1.151 192 Y HN 0.727 nan 8.280 nan 0.000 0.470 193 A N 2.016 124.901 122.820 0.108 0.000 2.386 193 A HA 0.675 4.992 4.320 -0.004 0.000 0.311 193 A C -1.327 176.278 177.584 0.035 0.000 1.068 193 A CA -0.741 51.331 52.037 0.058 0.000 0.743 193 A CB 1.061 20.045 19.000 -0.027 0.000 1.258 193 A HN 0.856 nan 8.150 nan 0.000 0.429 194 c N 2.084 120.578 118.600 -0.178 0.000 2.281 194 c HA 0.723 5.290 4.570 -0.004 0.000 0.323 194 c C -0.227 173.657 174.090 -0.342 0.000 1.270 194 c CA -0.316 55.686 56.329 -0.545 0.000 1.559 194 c CB -0.437 41.699 42.510 -0.623 0.000 2.239 194 c HN 0.924 nan 8.230 nan 0.000 0.488 195 E N 4.326 124.331 120.200 -0.324 0.000 2.171 195 E HA 0.685 5.033 4.350 -0.004 0.000 0.271 195 E C -1.490 174.982 176.600 -0.212 0.000 0.916 195 E CA -0.463 55.812 56.400 -0.209 0.000 0.774 195 E CB 1.677 31.292 29.700 -0.141 0.000 1.128 195 E HN 0.623 nan 8.360 nan 0.000 0.403 196 V N 4.026 123.833 119.914 -0.178 0.000 2.483 196 V HA 0.348 4.466 4.120 -0.004 0.000 0.297 196 V C -0.226 175.794 176.094 -0.123 0.000 1.027 196 V CA -0.716 61.479 62.300 -0.175 0.000 0.855 196 V CB 1.701 33.400 31.823 -0.206 0.000 0.995 196 V HN 0.856 nan 8.190 nan 0.000 0.424 197 T N 1.236 115.729 114.554 -0.101 0.000 2.823 197 T HA 0.732 5.079 4.350 -0.004 0.000 0.279 197 T C -0.771 173.917 174.700 -0.019 0.000 0.998 197 T CA -0.590 61.474 62.100 -0.060 0.000 0.994 197 T CB 1.839 70.671 68.868 -0.060 0.000 0.960 197 T HN 0.801 nan 8.240 nan 0.000 0.448 198 H N 1.192 120.192 119.070 -0.117 0.000 3.064 198 H HA 0.237 4.790 4.556 -0.005 0.000 0.352 198 H C 0.372 175.668 175.328 -0.054 0.000 1.260 198 H CA -0.479 55.505 56.048 -0.107 0.000 1.160 198 H CB 2.429 32.097 29.762 -0.157 0.000 1.879 198 H HN 0.823 nan 8.280 nan 0.000 0.544 199 Q N 2.171 121.651 119.800 -0.533 0.000 2.181 199 Q HA -0.082 4.255 4.340 -0.004 0.000 0.205 199 Q C 1.451 177.427 176.000 -0.041 0.000 0.980 199 Q CA 1.928 57.572 55.803 -0.266 0.000 0.862 199 Q CB -0.206 28.335 28.738 -0.328 0.000 0.905 199 Q HN 0.825 nan 8.270 nan 0.000 0.429 200 G N 0.159 109.067 108.800 0.180 0.000 2.598 200 G HA2 0.027 3.984 3.960 -0.004 0.000 0.215 200 G HA3 0.027 3.984 3.960 -0.004 0.000 0.215 200 G C 0.377 175.361 174.900 0.140 0.000 1.131 200 G CA -0.025 45.218 45.100 0.238 0.000 0.785 200 G HN 0.177 nan 8.290 nan 0.000 0.539 201 L N 1.262 122.555 121.223 0.117 0.000 2.295 201 L HA 0.256 4.594 4.340 -0.004 0.000 0.285 201 L C 1.487 178.366 176.870 0.016 0.000 1.035 201 L CA -0.533 54.334 54.840 0.044 0.000 0.806 201 L CB 2.062 44.133 42.059 0.021 0.000 1.214 201 L HN 0.122 nan 8.230 nan 0.000 0.426 202 S N -0.107 115.596 115.700 0.005 0.000 2.527 202 S HA 0.050 4.517 4.470 -0.004 0.000 0.222 202 S C 0.561 175.153 174.600 -0.014 0.000 0.985 202 S CA 0.198 58.395 58.200 -0.004 0.000 0.921 202 S CB -0.084 63.114 63.200 -0.003 0.000 0.772 202 S HN 0.712 nan 8.310 nan 0.000 0.529 203 S N 0.110 115.799 115.700 -0.019 0.000 2.552 203 S HA 0.629 5.097 4.470 -0.004 0.000 0.272 203 S C -3.562 171.016 174.600 -0.036 0.000 1.150 203 S CA -1.339 56.845 58.200 -0.027 0.000 0.849 203 S CB 0.636 63.820 63.200 -0.027 0.000 1.113 203 S HN 0.017 nan 8.310 nan 0.000 0.458 204 P HA 0.334 nan 4.420 nan 0.000 0.269 204 P C -0.960 176.299 177.300 -0.069 0.000 1.209 204 P CA -0.453 62.611 63.100 -0.059 0.000 0.776 204 P CB 0.440 32.101 31.700 -0.064 0.000 0.876 205 V N 3.102 122.963 119.914 -0.087 0.000 2.427 205 V HA 0.334 4.451 4.120 -0.004 0.000 0.286 205 V C 0.310 176.333 176.094 -0.117 0.000 1.034 205 V CA 0.015 62.255 62.300 -0.100 0.000 0.893 205 V CB 1.575 33.327 31.823 -0.119 0.000 0.982 205 V HN 0.550 nan 8.190 nan 0.000 0.452 206 T N 5.558 120.049 114.554 -0.105 0.000 2.807 206 T HA 0.504 4.851 4.350 -0.004 0.000 0.279 206 T C -0.515 174.125 174.700 -0.100 0.000 0.993 206 T CA -0.805 61.231 62.100 -0.108 0.000 0.970 206 T CB 1.184 70.002 68.868 -0.083 0.000 0.950 206 T HN 0.413 nan 8.240 nan 0.000 0.441 207 K N 2.342 122.679 120.400 -0.105 0.000 2.270 207 K HA 0.766 5.083 4.320 -0.004 0.000 0.255 207 K C -0.463 176.134 176.600 -0.006 0.000 0.936 207 K CA -0.698 55.549 56.287 -0.067 0.000 0.809 207 K CB 2.120 34.561 32.500 -0.099 0.000 1.131 207 K HN 0.829 nan 8.250 nan 0.000 0.427 208 S N 0.969 116.697 115.700 0.047 0.000 2.638 208 S HA 0.819 5.286 4.470 -0.004 0.000 0.274 208 S C -0.885 173.832 174.600 0.194 0.000 1.157 208 S CA -0.962 57.285 58.200 0.078 0.000 0.826 208 S CB 1.239 64.435 63.200 -0.008 0.000 1.139 208 S HN 0.495 nan 8.310 nan 0.000 0.474 209 F N -0.940 119.093 119.950 0.138 0.000 2.626 209 F HA 0.778 5.302 4.527 -0.005 0.000 0.311 209 F C -1.396 174.508 175.800 0.174 0.000 1.088 209 F CA -1.096 56.983 58.000 0.131 0.000 0.949 209 F CB 1.005 40.082 39.000 0.128 0.000 1.322 209 F HN 0.454 nan 8.300 nan 0.000 0.461 210 N N 1.909 120.781 118.700 0.286 0.000 2.425 210 N HA 0.262 4.999 4.740 -0.004 0.000 0.268 210 N C -0.750 174.982 175.510 0.371 0.000 0.991 210 N CA -0.620 52.548 53.050 0.197 0.000 0.931 210 N CB 1.712 40.273 38.487 0.124 0.000 1.130 210 N HN 0.689 nan 8.380 nan 0.000 0.493 211 R N 1.095 121.795 120.500 0.334 0.000 2.523 211 R HA 0.056 4.393 4.340 -0.004 0.000 0.281 211 R C 0.685 177.099 176.300 0.189 0.000 0.969 211 R CA 1.087 57.373 56.100 0.309 0.000 1.093 211 R CB -0.177 30.171 30.300 0.079 0.000 0.917 211 R HN 0.848 nan 8.270 nan 0.000 0.408 212 G N 2.981 111.891 108.800 0.184 0.000 2.246 212 G HA2 -0.282 3.676 3.960 -0.004 0.000 0.273 212 G HA3 -0.282 3.676 3.960 -0.004 0.000 0.273 212 G C -0.355 174.608 174.900 0.105 0.000 1.055 212 G CA 0.670 45.841 45.100 0.117 0.000 0.851 212 G HN 0.691 nan 8.290 nan 0.000 0.500 213 E N 0.000 120.279 120.200 0.132 0.000 2.725 213 E HA 0.000 4.347 4.350 -0.004 0.000 0.291 213 E CA 0.000 56.464 56.400 0.107 0.000 0.976 213 E CB 0.000 29.765 29.700 0.109 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440