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 2rir_1_C DATA FIRST_RESID -1 DATA SEQUENCE NAXLTGLKIA VIGGDARQLE IIRKLTEQQA DIYLVGFDQL DHGFTGAVKC DATA SEQUENCE NIDEIPFQQI DSIILPVSAT TGEGVVSTVF SNEEVVLKQD HLDRTPAHCV DATA SEQUENCE IFSGISNAYL ENIAAQAKRK LVKLFERDDI AIYNSIPTVE GTIXLAIQHT DATA SEQUENCE DYTIHGSQVA VLGLGRTGXT IARTFAALGA NVKVGARSSA HLARITEXGL DATA SEQUENCE VPFHTDELKE HVKDIDICIN TIPSXILNQT VLSSXTPKTL ILDLASRPGG DATA SEQUENCE TDFKYAEKQG IKALLAPGLP GIVAPKTAGQ ILANVLSKLL AEIQAEE 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.507 175.510 -0.005 0.000 1.280 -1 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 -1 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 3 T N -0.823 113.734 114.554 0.004 0.000 2.737 3 T HA -0.024 4.326 4.350 -0.000 0.000 0.265 3 T C 1.169 175.873 174.700 0.008 0.000 1.038 3 T CA 1.647 63.748 62.100 0.002 0.000 1.144 3 T CB 0.049 68.917 68.868 0.000 0.000 0.866 3 T HN 0.506 nan 8.240 nan 0.000 0.434 4 G N 1.506 110.315 108.800 0.014 0.000 3.717 4 G HA2 0.503 4.463 3.960 -0.000 0.000 0.258 4 G HA3 0.503 4.463 3.960 -0.000 0.000 0.258 4 G C -0.870 174.052 174.900 0.037 0.000 1.088 4 G CA -0.263 44.850 45.100 0.021 0.000 1.737 4 G HN 0.420 nan 8.290 nan 0.000 0.648 5 L N 0.088 121.335 121.223 0.041 0.000 2.464 5 L HA 0.487 4.827 4.340 -0.000 0.000 0.266 5 L C -0.728 176.184 176.870 0.070 0.000 0.965 5 L CA -0.590 54.288 54.840 0.064 0.000 0.833 5 L CB 2.222 44.318 42.059 0.063 0.000 1.296 5 L HN 0.071 nan 8.230 nan 0.000 0.405 6 K N 6.138 126.601 120.400 0.106 0.000 2.339 6 K HA 0.644 4.964 4.320 -0.000 0.000 0.264 6 K C -1.204 175.485 176.600 0.148 0.000 0.986 6 K CA -0.374 55.996 56.287 0.139 0.000 0.866 6 K CB 1.740 34.346 32.500 0.176 0.000 1.103 6 K HN 0.428 nan 8.250 nan 0.000 0.441 7 I N 1.951 122.606 120.570 0.142 0.000 2.545 7 I HA 0.353 4.523 4.170 -0.000 0.000 0.292 7 I C -0.528 175.684 176.117 0.159 0.000 1.040 7 I CA -0.931 60.447 61.300 0.131 0.000 1.068 7 I CB 2.106 40.155 38.000 0.081 0.000 1.251 7 I HN 0.610 nan 8.210 nan 0.000 0.424 8 A N 6.274 129.184 122.820 0.149 0.000 2.276 8 A HA 0.721 5.041 4.320 -0.000 0.000 0.316 8 A C -0.682 176.980 177.584 0.130 0.000 1.229 8 A CA -0.449 51.671 52.037 0.139 0.000 0.851 8 A CB 0.881 19.927 19.000 0.077 0.000 1.165 8 A HN 0.438 nan 8.150 nan 0.000 0.513 9 V N 4.565 124.546 119.914 0.112 0.000 2.334 9 V HA 0.334 4.454 4.120 -0.000 0.000 0.281 9 V C -0.359 175.864 176.094 0.215 0.000 1.016 9 V CA 0.005 62.380 62.300 0.124 0.000 0.832 9 V CB 0.697 32.528 31.823 0.014 0.000 0.999 9 V HN 0.720 nan 8.190 nan 0.000 0.439 10 I N 4.973 125.667 120.570 0.207 0.000 2.390 10 I HA 0.679 4.849 4.170 -0.000 0.000 0.283 10 I C 0.953 177.154 176.117 0.139 0.000 1.016 10 I CA -0.058 61.348 61.300 0.175 0.000 1.151 10 I CB 1.177 39.262 38.000 0.143 0.000 1.293 10 I HN 0.848 nan 8.210 nan 0.000 0.458 11 G N 4.214 113.050 108.800 0.059 0.000 2.752 11 G HA2 0.236 4.196 3.960 -0.000 0.000 0.234 11 G HA3 0.236 4.196 3.960 -0.000 0.000 0.234 11 G C 0.018 174.939 174.900 0.034 0.000 1.367 11 G CA -0.291 44.722 45.100 -0.145 0.000 0.879 11 G HN 1.485 nan 8.290 nan 0.000 0.563 12 G N -1.599 107.190 108.800 -0.018 0.000 2.343 12 G HA2 0.475 4.435 3.960 -0.000 0.000 0.562 12 G HA3 0.475 4.435 3.960 -0.000 0.000 0.562 12 G C -0.704 174.302 174.900 0.178 0.000 1.269 12 G CA 0.648 45.834 45.100 0.145 0.000 1.011 12 G HN 1.256 nan 8.290 nan 0.000 0.498 13 D N -0.717 119.822 120.400 0.231 0.000 2.564 13 D HA 0.663 5.303 4.640 -0.000 0.000 0.273 13 D C 1.832 178.411 176.300 0.466 0.000 1.192 13 D CA 0.465 54.584 54.000 0.199 0.000 1.080 13 D CB 0.762 41.642 40.800 0.134 0.000 1.160 13 D HN 0.832 nan 8.370 nan 0.000 0.607 14 A N -0.235 122.814 122.820 0.382 0.000 1.986 14 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 14 A C 1.954 179.683 177.584 0.242 0.000 1.171 14 A CA 1.666 53.932 52.037 0.381 0.000 0.640 14 A CB -0.542 18.622 19.000 0.273 0.000 0.811 14 A HN 0.412 nan 8.150 nan 0.000 0.451 15 R N -0.958 119.656 120.500 0.189 0.000 2.113 15 R HA -0.208 4.132 4.340 -0.000 0.000 0.244 15 R C 2.312 178.687 176.300 0.125 0.000 1.142 15 R CA 2.050 58.234 56.100 0.140 0.000 0.953 15 R CB -0.386 29.993 30.300 0.133 0.000 0.860 15 R HN 0.518 nan 8.270 nan 0.000 0.438 16 Q N -0.311 119.592 119.800 0.172 0.000 2.291 16 Q HA -0.083 4.257 4.340 -0.000 0.000 0.206 16 Q C 1.600 177.571 176.000 -0.049 0.000 0.976 16 Q CA 0.928 56.794 55.803 0.105 0.000 0.875 16 Q CB -0.058 28.830 28.738 0.250 0.000 0.927 16 Q HN 0.165 nan 8.270 nan 0.000 0.450 17 L N 0.377 121.612 121.223 0.019 0.000 2.093 17 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 17 L C 1.937 178.806 176.870 -0.001 0.000 1.085 17 L CA 1.648 56.479 54.840 -0.015 0.000 0.755 17 L CB -0.724 41.439 42.059 0.173 0.000 0.904 17 L HN 0.190 nan 8.230 nan 0.000 0.435 18 E N -0.457 119.760 120.200 0.028 0.000 2.106 18 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 18 E C 2.419 178.994 176.600 -0.041 0.000 0.984 18 E CA 1.025 57.433 56.400 0.014 0.000 0.806 18 E CB -0.219 29.494 29.700 0.021 0.000 0.750 18 E HN 0.455 nan 8.360 nan 0.000 0.458 19 I N 0.827 121.358 120.570 -0.066 0.000 2.179 19 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 19 I C 2.444 178.462 176.117 -0.165 0.000 1.088 19 I CA 0.970 62.212 61.300 -0.097 0.000 1.357 19 I CB -0.289 37.667 38.000 -0.074 0.000 1.051 19 I HN 0.016 nan 8.210 nan 0.000 0.409 20 I N 0.357 120.749 120.570 -0.296 0.000 2.179 20 I HA -0.321 3.849 4.170 -0.000 0.000 0.242 20 I C 2.763 178.698 176.117 -0.302 0.000 1.088 20 I CA 1.361 62.374 61.300 -0.477 0.000 1.357 20 I CB -0.457 36.881 38.000 -1.105 0.000 1.051 20 I HN 0.148 nan 8.210 nan 0.000 0.409 21 R N 1.189 121.597 120.500 -0.154 0.000 2.119 21 R HA -0.283 4.057 4.340 -0.000 0.000 0.246 21 R C 2.266 178.568 176.300 0.003 0.000 1.146 21 R CA 2.034 58.175 56.100 0.068 0.000 0.962 21 R CB -0.123 30.252 30.300 0.126 0.000 0.863 21 R HN 0.112 nan 8.270 nan 0.000 0.442 22 K N 0.282 120.656 120.400 -0.042 0.000 2.062 22 K HA -0.029 4.291 4.320 -0.000 0.000 0.205 22 K C 1.865 178.435 176.600 -0.051 0.000 1.051 22 K CA 1.281 57.541 56.287 -0.044 0.000 0.941 22 K CB -0.081 32.385 32.500 -0.058 0.000 0.719 22 K HN 0.218 nan 8.250 nan 0.000 0.440 23 L N 0.524 121.701 121.223 -0.076 0.000 2.131 23 L HA -0.081 4.259 4.340 -0.000 0.000 0.206 23 L C 2.308 179.144 176.870 -0.056 0.000 1.087 23 L CA 1.579 56.376 54.840 -0.071 0.000 0.767 23 L CB -0.971 41.033 42.059 -0.091 0.000 0.917 23 L HN 0.388 nan 8.230 nan 0.000 0.441 24 T N -3.072 111.448 114.554 -0.056 0.000 2.821 24 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 24 T C 1.605 176.300 174.700 -0.008 0.000 1.046 24 T CA 1.004 63.090 62.100 -0.024 0.000 1.139 24 T CB -0.268 68.617 68.868 0.028 0.000 0.871 24 T HN 0.299 nan 8.240 nan 0.000 0.454 25 E N 1.215 121.412 120.200 -0.005 0.000 2.204 25 E HA -0.068 4.282 4.350 -0.000 0.000 0.194 25 E C 2.067 178.659 176.600 -0.014 0.000 0.989 25 E CA 0.756 57.152 56.400 -0.006 0.000 0.824 25 E CB -0.080 29.616 29.700 -0.007 0.000 0.756 25 E HN 0.635 nan 8.360 nan 0.000 0.477 26 Q N -0.097 119.691 119.800 -0.020 0.000 2.280 26 Q HA 0.057 4.397 4.340 -0.000 0.000 0.202 26 Q C -0.365 175.625 176.000 -0.016 0.000 0.903 26 Q CA -0.063 55.729 55.803 -0.018 0.000 0.948 26 Q CB 0.541 29.266 28.738 -0.021 0.000 1.058 26 Q HN 0.195 nan 8.270 nan 0.000 0.493 27 Q N -0.965 118.824 119.800 -0.018 0.000 2.475 27 Q HA -0.215 4.125 4.340 -0.000 0.000 0.280 27 Q C -0.494 175.493 176.000 -0.021 0.000 1.234 27 Q CA 0.191 55.983 55.803 -0.019 0.000 0.873 27 Q CB -1.353 27.377 28.738 -0.014 0.000 1.256 27 Q HN 0.483 nan 8.270 nan 0.000 0.475 28 A N 0.376 123.181 122.820 -0.026 0.000 2.366 28 A HA 0.287 4.607 4.320 -0.000 0.000 0.249 28 A C 0.066 177.620 177.584 -0.049 0.000 1.084 28 A CA -0.147 51.875 52.037 -0.025 0.000 0.794 28 A CB 0.485 19.471 19.000 -0.024 0.000 1.034 28 A HN 0.208 nan 8.150 nan 0.000 0.491 29 D N 0.874 121.245 120.400 -0.049 0.000 2.359 29 D HA 0.492 5.132 4.640 -0.000 0.000 0.230 29 D C -0.743 175.453 176.300 -0.174 0.000 1.118 29 D CA 0.552 54.485 54.000 -0.111 0.000 0.844 29 D CB 0.855 41.616 40.800 -0.065 0.000 1.059 29 D HN 0.326 nan 8.370 nan 0.000 0.493 30 I N 2.476 122.883 120.570 -0.271 0.000 2.441 30 I HA 0.229 4.399 4.170 -0.000 0.000 0.295 30 I C -0.698 175.146 176.117 -0.455 0.000 0.994 30 I CA -0.809 60.337 61.300 -0.256 0.000 1.144 30 I CB 1.249 39.148 38.000 -0.167 0.000 1.314 30 I HN 0.173 nan 8.210 nan 0.000 0.445 31 Y N 6.380 126.642 120.300 -0.063 0.000 2.342 31 Y HA 0.506 5.056 4.550 -0.000 0.000 0.338 31 Y C -0.473 175.405 175.900 -0.038 0.000 0.965 31 Y CA -0.722 57.339 58.100 -0.066 0.000 1.159 31 Y CB 1.259 39.648 38.460 -0.118 0.000 1.157 31 Y HN 0.297 nan 8.280 nan 0.000 0.486 32 L N 6.081 127.360 121.223 0.092 0.000 2.301 32 L HA 0.540 4.880 4.340 -0.000 0.000 0.278 32 L C -0.664 176.345 176.870 0.232 0.000 1.022 32 L CA -0.727 54.179 54.840 0.110 0.000 0.854 32 L CB 0.835 42.888 42.059 -0.011 0.000 1.226 32 L HN 0.471 nan 8.230 nan 0.000 0.429 33 V N 2.681 122.752 119.914 0.262 0.000 2.581 33 V HA 0.971 5.091 4.120 -0.000 0.000 0.303 33 V C 0.593 176.778 176.094 0.153 0.000 1.041 33 V CA 0.386 62.804 62.300 0.196 0.000 0.907 33 V CB 1.286 33.169 31.823 0.099 0.000 0.994 33 V HN 0.983 nan 8.190 nan 0.000 0.442 34 G N 3.665 112.464 108.800 -0.002 0.000 2.154 34 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.186 34 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.186 34 G C -0.323 174.213 174.900 -0.607 0.000 1.000 34 G CA 0.285 45.184 45.100 -0.335 0.000 0.664 34 G HN 1.149 nan 8.290 nan 0.000 0.513 35 F N 1.199 121.203 119.950 0.091 0.000 2.859 35 F HA 0.207 4.734 4.527 -0.000 0.000 0.324 35 F C 1.655 177.479 175.800 0.039 0.000 1.158 35 F CA -0.171 57.879 58.000 0.084 0.000 1.147 35 F CB 0.380 39.381 39.000 0.002 0.000 1.137 35 F HN 0.164 nan 8.300 nan 0.000 0.516 36 D N 0.090 120.582 120.400 0.153 0.000 2.271 36 D HA -0.252 4.388 4.640 -0.000 0.000 0.207 36 D C 1.459 177.812 176.300 0.088 0.000 0.983 36 D CA 1.193 55.252 54.000 0.099 0.000 0.878 36 D CB 0.024 40.864 40.800 0.066 0.000 0.920 36 D HN 0.325 nan 8.370 nan 0.000 0.479 37 Q N -0.431 119.443 119.800 0.122 0.000 2.247 37 Q HA 0.245 4.585 4.340 -0.000 0.000 0.204 37 Q C -0.350 175.732 176.000 0.137 0.000 0.872 37 Q CA -0.383 55.495 55.803 0.125 0.000 0.951 37 Q CB 0.211 29.034 28.738 0.141 0.000 1.099 37 Q HN 0.181 nan 8.270 nan 0.000 0.501 38 L N 1.493 122.753 121.223 0.062 0.000 2.349 38 L HA 0.141 4.481 4.340 -0.000 0.000 0.275 38 L C 0.981 177.769 176.870 -0.136 0.000 1.115 38 L CA 0.359 55.120 54.840 -0.132 0.000 0.820 38 L CB 0.879 42.745 42.059 -0.322 0.000 1.135 38 L HN 0.268 nan 8.230 nan 0.000 0.445 39 D N 1.945 122.288 120.400 -0.094 0.000 2.348 39 D HA -0.110 4.530 4.640 -0.000 0.000 0.216 39 D C 0.025 176.319 176.300 -0.010 0.000 0.970 39 D CA 0.933 54.927 54.000 -0.010 0.000 0.889 39 D CB -0.119 40.715 40.800 0.058 0.000 0.912 39 D HN 0.799 nan 8.370 nan 0.000 0.524 40 H N -2.795 116.192 119.070 -0.139 0.000 2.931 40 H HA 0.719 5.275 4.556 -0.000 0.000 0.331 40 H C -0.090 175.089 175.328 -0.250 0.000 1.273 40 H CA -0.938 54.988 56.048 -0.204 0.000 1.171 40 H CB 1.490 31.081 29.762 -0.286 0.000 1.898 40 H HN -0.044 nan 8.280 nan 0.000 0.562 41 G N -0.735 107.935 108.800 -0.216 0.000 3.013 41 G HA2 0.546 4.506 3.960 -0.000 0.000 0.278 41 G HA3 0.546 4.506 3.960 -0.000 0.000 0.278 41 G C -1.691 173.000 174.900 -0.348 0.000 1.353 41 G CA -0.972 44.006 45.100 -0.204 0.000 1.043 41 G HN 0.364 nan 8.290 nan 0.000 0.523 42 F N -1.097 118.814 119.950 -0.065 0.000 2.561 42 F HA 0.501 5.028 4.527 -0.000 0.000 0.321 42 F C 0.805 176.565 175.800 -0.067 0.000 1.065 42 F CA -0.786 57.180 58.000 -0.056 0.000 0.934 42 F CB 2.427 41.365 39.000 -0.103 0.000 1.215 42 F HN 0.351 nan 8.300 nan 0.000 0.471 43 T N 0.910 115.533 114.554 0.116 0.000 2.751 43 T HA 0.420 4.770 4.350 -0.000 0.000 0.290 43 T C 0.908 175.619 174.700 0.018 0.000 0.919 43 T CA 0.944 63.067 62.100 0.038 0.000 1.136 43 T CB -0.494 68.382 68.868 0.014 0.000 0.875 43 T HN 1.123 nan 8.240 nan 0.000 0.532 44 G N 3.179 111.969 108.800 -0.016 0.000 2.175 44 G HA2 0.005 3.965 3.960 -0.000 0.000 0.244 44 G HA3 0.005 3.965 3.960 -0.000 0.000 0.244 44 G C 0.161 174.995 174.900 -0.110 0.000 0.982 44 G CA -0.110 44.955 45.100 -0.058 0.000 0.641 44 G HN 1.375 nan 8.290 nan 0.000 0.527 45 A N 0.068 122.838 122.820 -0.084 0.000 2.318 45 A HA 0.850 5.170 4.320 -0.000 0.000 0.324 45 A C 0.183 177.703 177.584 -0.106 0.000 1.170 45 A CA 0.049 52.002 52.037 -0.141 0.000 0.810 45 A CB 1.663 20.591 19.000 -0.120 0.000 1.198 45 A HN 1.651 nan 8.150 nan 0.000 0.484 46 V N 0.679 120.493 119.914 -0.167 0.000 2.481 46 V HA 0.446 4.566 4.120 -0.000 0.000 0.286 46 V C 0.079 176.171 176.094 -0.003 0.000 1.042 46 V CA -1.037 61.222 62.300 -0.068 0.000 0.928 46 V CB 0.752 32.548 31.823 -0.044 0.000 0.986 46 V HN 0.809 nan 8.190 nan 0.000 0.462 47 K N 3.016 123.438 120.400 0.036 0.000 2.412 47 K HA 0.550 4.870 4.320 -0.000 0.000 0.281 47 K C -0.019 176.631 176.600 0.083 0.000 1.027 47 K CA 0.156 56.490 56.287 0.079 0.000 0.989 47 K CB 0.542 33.089 32.500 0.079 0.000 0.935 47 K HN 1.143 nan 8.250 nan 0.000 0.475 48 C N -0.247 119.113 119.300 0.101 0.000 3.272 48 C HA 0.427 4.887 4.460 -0.000 0.000 0.363 48 C C -1.023 174.006 174.990 0.066 0.000 1.514 48 C CA -1.293 57.773 59.018 0.081 0.000 1.185 48 C CB 0.541 28.337 27.740 0.093 0.000 1.716 48 C HN 0.867 nan 8.230 nan 0.000 0.440 49 N N -0.052 118.673 118.700 0.042 0.000 2.492 49 N HA 0.470 5.210 4.740 -0.000 0.000 0.289 49 N C 0.990 176.506 175.510 0.010 0.000 1.133 49 N CA -0.519 52.551 53.050 0.034 0.000 0.961 49 N CB 1.528 40.037 38.487 0.036 0.000 1.186 49 N HN 0.739 nan 8.380 nan 0.000 0.493 50 I N 0.826 121.408 120.570 0.019 0.000 2.335 50 I HA -0.275 3.895 4.170 -0.000 0.000 0.251 50 I C 0.632 176.748 176.117 -0.002 0.000 1.129 50 I CA 1.529 62.822 61.300 -0.012 0.000 1.402 50 I CB 0.116 38.114 38.000 -0.003 0.000 1.069 50 I HN 0.603 nan 8.210 nan 0.000 0.424 51 D N 0.408 120.850 120.400 0.070 0.000 2.347 51 D HA -0.120 4.520 4.640 -0.000 0.000 0.215 51 D C 1.642 177.965 176.300 0.037 0.000 0.976 51 D CA 0.772 54.847 54.000 0.125 0.000 0.884 51 D CB 0.006 40.887 40.800 0.134 0.000 0.915 51 D HN 0.577 nan 8.370 nan 0.000 0.526 52 E N 0.252 120.435 120.200 -0.028 0.000 2.385 52 E HA 0.097 4.447 4.350 -0.000 0.000 0.194 52 E C 0.692 177.166 176.600 -0.210 0.000 1.013 52 E CA -0.079 56.281 56.400 -0.067 0.000 0.866 52 E CB 0.625 30.312 29.700 -0.021 0.000 0.832 52 E HN 0.253 nan 8.360 nan 0.000 0.500 53 I N 4.065 124.411 120.570 -0.374 0.000 2.598 53 I HA 0.011 4.181 4.170 -0.000 0.000 0.284 53 I C -1.960 173.715 176.117 -0.737 0.000 1.140 53 I CA -1.517 59.303 61.300 -0.799 0.000 1.420 53 I CB 0.348 37.582 38.000 -1.277 0.000 1.387 53 I HN -0.190 nan 8.210 nan 0.000 0.553 54 P HA 0.106 nan 4.420 nan 0.000 0.231 54 P C 0.412 177.528 177.300 -0.306 0.000 1.811 54 P CA -0.148 62.724 63.100 -0.380 0.000 1.051 54 P CB -0.108 31.406 31.700 -0.311 0.000 1.951 55 F N 1.638 121.507 119.950 -0.134 0.000 2.202 55 F HA -0.205 4.322 4.527 -0.000 0.000 0.301 55 F C 2.552 178.319 175.800 -0.055 0.000 1.082 55 F CA 1.461 59.408 58.000 -0.089 0.000 1.313 55 F CB -0.751 38.222 39.000 -0.045 0.000 1.024 55 F HN 0.264 nan 8.300 nan 0.000 0.495 56 Q N -0.019 119.861 119.800 0.133 0.000 2.443 56 Q HA -0.210 4.130 4.340 -0.000 0.000 0.213 56 Q C 1.043 177.077 176.000 0.058 0.000 0.982 56 Q CA 1.268 57.119 55.803 0.080 0.000 0.894 56 Q CB -0.433 28.339 28.738 0.058 0.000 0.947 56 Q HN 0.435 nan 8.270 nan 0.000 0.480 57 Q N -0.299 119.523 119.800 0.036 0.000 2.185 57 Q HA 0.261 4.601 4.340 -0.000 0.000 0.234 57 Q C -0.145 175.891 176.000 0.061 0.000 0.819 57 Q CA -0.449 55.383 55.803 0.048 0.000 0.961 57 Q CB 0.686 29.441 28.738 0.029 0.000 1.140 57 Q HN 0.256 nan 8.270 nan 0.000 0.492 58 I N 2.809 123.402 120.570 0.038 0.000 2.662 58 I HA -0.110 4.060 4.170 -0.000 0.000 0.285 58 I C 1.221 177.375 176.117 0.062 0.000 1.161 58 I CA 0.509 61.843 61.300 0.058 0.000 1.415 58 I CB 0.512 38.555 38.000 0.071 0.000 1.385 58 I HN -0.015 nan 8.210 nan 0.000 0.552 59 D N 2.905 123.370 120.400 0.108 0.000 2.234 59 D HA -0.002 4.638 4.640 -0.000 0.000 0.205 59 D C 0.519 176.864 176.300 0.076 0.000 0.962 59 D CA 0.781 54.862 54.000 0.135 0.000 0.855 59 D CB 0.470 41.406 40.800 0.225 0.000 0.951 59 D HN 0.463 nan 8.370 nan 0.000 0.500 60 S N -0.783 114.982 115.700 0.108 0.000 2.558 60 S HA 0.482 4.952 4.470 -0.000 0.000 0.277 60 S C -1.889 172.809 174.600 0.163 0.000 1.143 60 S CA -0.727 57.553 58.200 0.132 0.000 0.865 60 S CB 0.802 64.143 63.200 0.234 0.000 1.102 60 S HN -0.045 nan 8.310 nan 0.000 0.454 61 I N 3.677 124.345 120.570 0.163 0.000 2.436 61 I HA 0.531 4.701 4.170 -0.000 0.000 0.289 61 I C -0.801 175.449 176.117 0.222 0.000 1.010 61 I CA -0.561 60.849 61.300 0.183 0.000 1.098 61 I CB 1.781 39.881 38.000 0.166 0.000 1.266 61 I HN 0.549 nan 8.210 nan 0.000 0.434 62 I N 6.902 127.601 120.570 0.216 0.000 2.355 62 I HA 0.321 4.490 4.170 -0.000 0.000 0.288 62 I C -0.693 175.529 176.117 0.175 0.000 0.999 62 I CA -0.623 60.812 61.300 0.225 0.000 1.163 62 I CB 1.172 39.268 38.000 0.160 0.000 1.316 62 I HN 0.236 nan 8.210 nan 0.000 0.454 63 L N 8.157 129.480 121.223 0.167 0.000 2.365 63 L HA 0.652 4.992 4.340 -0.000 0.000 0.267 63 L C -2.042 174.893 176.870 0.108 0.000 1.033 63 L CA -2.409 52.507 54.840 0.127 0.000 0.802 63 L CB 0.339 42.460 42.059 0.104 0.000 1.267 63 L HN 0.229 nan 8.230 nan 0.000 0.457 64 P HA 0.058 nan 4.420 nan 0.000 0.272 64 P C 1.142 178.450 177.300 0.014 0.000 1.248 64 P CA -0.303 62.831 63.100 0.056 0.000 0.799 64 P CB 0.608 32.323 31.700 0.025 0.000 0.997 65 V N -0.704 119.197 119.914 -0.022 0.000 2.233 65 V HA -0.172 3.948 4.120 -0.000 0.000 0.247 65 V C 1.366 177.347 176.094 -0.190 0.000 1.050 65 V CA 2.108 64.320 62.300 -0.146 0.000 1.010 65 V CB -0.642 31.071 31.823 -0.184 0.000 0.637 65 V HN 0.538 nan 8.190 nan 0.000 0.444 66 S N -0.660 114.963 115.700 -0.128 0.000 2.464 66 S HA 0.519 4.989 4.470 -0.000 0.000 0.313 66 S C 1.097 175.665 174.600 -0.053 0.000 1.078 66 S CA -0.042 58.096 58.200 -0.104 0.000 1.096 66 S CB 0.987 64.134 63.200 -0.087 0.000 1.032 66 S HN 0.468 nan 8.310 nan 0.000 0.498 67 A N 4.276 127.076 122.820 -0.032 0.000 1.884 67 A HA 0.034 4.354 4.320 -0.000 0.000 0.219 67 A C 1.329 178.920 177.584 0.012 0.000 1.197 67 A CA 1.710 53.752 52.037 0.009 0.000 0.637 67 A CB -0.481 18.540 19.000 0.034 0.000 0.827 67 A HN 0.676 nan 8.150 nan 0.000 0.450 68 T N -3.026 111.531 114.554 0.004 0.000 2.893 68 T HA 0.464 4.814 4.350 -0.000 0.000 0.337 68 T C -0.168 174.500 174.700 -0.053 0.000 1.587 68 T CA 0.018 62.108 62.100 -0.017 0.000 1.066 68 T CB 1.074 69.968 68.868 0.044 0.000 1.414 68 T HN 0.753 nan 8.240 nan 0.000 0.488 69 T N 0.221 114.706 114.554 -0.115 0.000 2.771 69 T HA 0.501 4.851 4.350 -0.000 0.000 0.290 69 T C 1.793 176.385 174.700 -0.179 0.000 1.005 69 T CA 0.450 62.478 62.100 -0.120 0.000 0.944 69 T CB 0.239 69.038 68.868 -0.116 0.000 1.147 69 T HN 0.748 nan 8.240 nan 0.000 0.534 70 G N -0.812 107.912 108.800 -0.128 0.000 2.421 70 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.216 70 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.216 70 G C 1.294 176.052 174.900 -0.236 0.000 1.171 70 G CA 0.562 45.603 45.100 -0.098 0.000 0.775 70 G HN 0.858 nan 8.290 nan 0.000 0.543 71 E N 0.217 120.264 120.200 -0.255 0.000 2.516 71 E HA 0.145 4.495 4.350 -0.000 0.000 0.199 71 E C 1.697 177.968 176.600 -0.549 0.000 1.069 71 E CA 0.387 56.618 56.400 -0.282 0.000 0.876 71 E CB -0.230 29.377 29.700 -0.155 0.000 0.843 71 E HN 0.423 nan 8.360 nan 0.000 0.530 72 G N 0.658 108.921 108.800 -0.895 0.000 2.141 72 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.231 72 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.231 72 G C 0.166 174.851 174.900 -0.358 0.000 0.984 72 G CA 0.260 44.733 45.100 -1.044 0.000 0.660 72 G HN 0.242 nan 8.290 nan 0.000 0.525 73 V N 0.708 120.472 119.914 -0.249 0.000 2.686 73 V HA 0.501 4.621 4.120 -0.000 0.000 0.295 73 V C 0.740 176.777 176.094 -0.094 0.000 1.055 73 V CA -0.172 62.051 62.300 -0.128 0.000 1.050 73 V CB 1.648 33.408 31.823 -0.104 0.000 0.984 73 V HN 0.335 nan 8.190 nan 0.000 0.482 74 V N 6.082 125.964 119.914 -0.054 0.000 2.370 74 V HA 0.288 4.408 4.120 -0.000 0.000 0.279 74 V C 0.441 176.502 176.094 -0.055 0.000 1.029 74 V CA -0.284 61.995 62.300 -0.035 0.000 0.870 74 V CB 1.713 33.535 31.823 -0.003 0.000 0.984 74 V HN 0.975 nan 8.190 nan 0.000 0.451 75 S N 4.590 120.256 115.700 -0.058 0.000 2.544 75 S HA 0.217 4.687 4.470 -0.000 0.000 0.290 75 S C 0.227 174.764 174.600 -0.105 0.000 1.276 75 S CA 0.166 58.320 58.200 -0.076 0.000 1.075 75 S CB -0.017 63.143 63.200 -0.065 0.000 0.849 75 S HN 1.070 nan 8.310 nan 0.000 0.494 76 T N 2.306 116.778 114.554 -0.137 0.000 2.937 76 T HA 0.434 4.784 4.350 -0.000 0.000 0.297 76 T C 0.375 174.941 174.700 -0.223 0.000 0.991 76 T CA -0.425 61.551 62.100 -0.206 0.000 0.990 76 T CB 1.107 69.847 68.868 -0.214 0.000 0.991 76 T HN 0.818 nan 8.240 nan 0.000 0.440 77 V N 1.997 121.712 119.914 -0.332 0.000 3.650 77 V HA 0.455 4.575 4.120 -0.000 0.000 0.271 77 V C 0.159 175.903 176.094 -0.583 0.000 1.281 77 V CA 0.353 62.376 62.300 -0.462 0.000 1.120 77 V CB -0.818 30.680 31.823 -0.543 0.000 0.856 77 V HN 0.872 nan 8.190 nan 0.000 0.443 78 F N 0.765 120.638 119.950 -0.129 0.000 2.735 78 F HA 0.567 5.094 4.527 -0.000 0.000 0.304 78 F C 0.699 176.438 175.800 -0.102 0.000 1.119 78 F CA -0.029 57.928 58.000 -0.072 0.000 1.280 78 F CB 0.810 39.827 39.000 0.029 0.000 0.994 78 F HN 0.155 nan 8.300 nan 0.000 0.520 79 S N -0.247 115.444 115.700 -0.015 0.000 2.548 79 S HA 0.329 4.799 4.470 -0.000 0.000 0.276 79 S C 0.496 175.079 174.600 -0.028 0.000 1.129 79 S CA -0.716 57.471 58.200 -0.021 0.000 0.931 79 S CB 0.865 64.021 63.200 -0.072 0.000 1.068 79 S HN 0.076 nan 8.310 nan 0.000 0.480 80 N N 2.494 121.191 118.700 -0.006 0.000 2.051 80 N HA -0.019 4.721 4.740 -0.000 0.000 0.192 80 N C 0.056 175.555 175.510 -0.018 0.000 1.049 80 N CA 1.001 54.045 53.050 -0.011 0.000 0.845 80 N CB -0.460 38.028 38.487 0.001 0.000 1.031 80 N HN 0.722 nan 8.380 nan 0.000 0.425 81 E N 1.496 121.689 120.200 -0.010 0.000 2.481 81 E HA -0.064 4.286 4.350 -0.000 0.000 0.263 81 E C 0.020 176.608 176.600 -0.021 0.000 0.992 81 E CA 0.323 56.717 56.400 -0.010 0.000 0.938 81 E CB 0.616 30.317 29.700 0.002 0.000 0.933 81 E HN 0.229 nan 8.360 nan 0.000 0.453 82 E N 2.383 122.572 120.200 -0.017 0.000 2.152 82 E HA 0.149 4.499 4.350 -0.000 0.000 0.285 82 E C -1.163 175.429 176.600 -0.013 0.000 1.043 82 E CA -0.422 55.964 56.400 -0.023 0.000 0.839 82 E CB 0.936 30.622 29.700 -0.022 0.000 1.069 82 E HN 0.128 nan 8.360 nan 0.000 0.399 83 V N 5.837 125.740 119.914 -0.019 0.000 2.364 83 V HA 0.172 4.292 4.120 -0.000 0.000 0.272 83 V C -0.060 176.039 176.094 0.008 0.000 1.036 83 V CA -0.472 61.829 62.300 0.003 0.000 0.880 83 V CB 1.299 33.119 31.823 -0.005 0.000 0.991 83 V HN 0.443 nan 8.190 nan 0.000 0.460 84 V N 7.735 127.671 119.914 0.038 0.000 2.448 84 V HA 0.600 4.720 4.120 -0.000 0.000 0.295 84 V C -0.687 175.480 176.094 0.123 0.000 1.025 84 V CA -0.745 61.575 62.300 0.034 0.000 0.859 84 V CB 1.773 33.594 31.823 -0.003 0.000 0.988 84 V HN 0.750 nan 8.190 nan 0.000 0.431 85 L N 7.772 129.071 121.223 0.128 0.000 2.257 85 L HA 0.558 4.898 4.340 -0.000 0.000 0.290 85 L C -0.038 176.993 176.870 0.268 0.000 1.044 85 L CA 0.351 55.340 54.840 0.249 0.000 0.810 85 L CB 0.769 42.951 42.059 0.204 0.000 1.193 85 L HN 0.651 nan 8.230 nan 0.000 0.425 86 K N 2.887 123.404 120.400 0.195 0.000 2.123 86 K HA 0.232 4.552 4.320 -0.000 0.000 0.248 86 K C 0.401 176.935 176.600 -0.110 0.000 0.969 86 K CA -0.598 55.667 56.287 -0.037 0.000 0.882 86 K CB 1.829 34.146 32.500 -0.305 0.000 1.080 86 K HN 0.629 nan 8.250 nan 0.000 0.441 87 Q N 1.573 121.306 119.800 -0.111 0.000 2.077 87 Q HA -0.292 4.048 4.340 -0.000 0.000 0.206 87 Q C 1.474 177.367 176.000 -0.179 0.000 0.989 87 Q CA 2.303 58.014 55.803 -0.154 0.000 0.853 87 Q CB -0.221 28.435 28.738 -0.137 0.000 0.907 87 Q HN 0.699 nan 8.270 nan 0.000 0.418 88 D N -0.885 119.386 120.400 -0.215 0.000 2.172 88 D HA -0.235 4.405 4.640 -0.000 0.000 0.196 88 D C 1.479 177.644 176.300 -0.226 0.000 0.999 88 D CA 1.742 55.614 54.000 -0.213 0.000 0.856 88 D CB -0.248 40.413 40.800 -0.231 0.000 0.934 88 D HN 0.647 nan 8.370 nan 0.000 0.453 89 H N -0.584 118.317 119.070 -0.282 0.000 2.387 89 H HA -0.023 4.533 4.556 -0.000 0.000 0.299 89 H C 2.271 177.196 175.328 -0.672 0.000 1.090 89 H CA 0.821 56.489 56.048 -0.634 0.000 1.332 89 H CB 0.184 29.451 29.762 -0.825 0.000 1.386 89 H HN 0.165 nan 8.280 nan 0.000 0.516 90 L N 0.017 121.074 121.223 -0.277 0.000 2.209 90 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 90 L C 1.724 178.508 176.870 -0.144 0.000 1.094 90 L CA 0.391 55.103 54.840 -0.213 0.000 0.790 90 L CB -0.086 41.878 42.059 -0.158 0.000 0.932 90 L HN 0.245 nan 8.230 nan 0.000 0.447 91 D N 0.678 121.001 120.400 -0.130 0.000 2.123 91 D HA -0.162 4.477 4.640 -0.000 0.000 0.196 91 D C 2.282 178.549 176.300 -0.055 0.000 0.992 91 D CA 1.183 55.132 54.000 -0.086 0.000 0.833 91 D CB -0.011 40.740 40.800 -0.082 0.000 0.954 91 D HN 0.170 nan 8.370 nan 0.000 0.455 92 R N -0.220 120.253 120.500 -0.046 0.000 2.189 92 R HA 0.023 4.363 4.340 -0.000 0.000 0.223 92 R C 1.008 177.333 176.300 0.041 0.000 1.092 92 R CA 0.447 56.559 56.100 0.021 0.000 0.989 92 R CB -0.226 30.127 30.300 0.088 0.000 0.876 92 R HN -0.018 nan 8.270 nan 0.000 0.457 93 T N 1.967 116.531 114.554 0.016 0.000 2.926 93 T HA 0.106 4.456 4.350 -0.000 0.000 0.307 93 T C -2.251 172.438 174.700 -0.018 0.000 1.059 93 T CA -1.408 60.707 62.100 0.024 0.000 1.122 93 T CB 0.855 69.716 68.868 -0.013 0.000 0.972 93 T HN -0.063 nan 8.240 nan 0.000 0.545 94 P HA 0.258 nan 4.420 nan 0.000 0.274 94 P C 0.236 177.475 177.300 -0.101 0.000 1.260 94 P CA -0.326 62.749 63.100 -0.042 0.000 0.793 94 P CB 0.310 32.008 31.700 -0.004 0.000 1.048 95 A N 1.099 123.918 122.820 -0.001 0.000 1.845 95 A HA -0.229 4.091 4.320 -0.000 0.000 0.215 95 A C 1.922 179.491 177.584 -0.025 0.000 1.195 95 A CA 1.881 53.924 52.037 0.010 0.000 0.616 95 A CB -2.042 16.999 19.000 0.069 0.000 0.832 95 A HN 0.796 nan 8.150 nan 0.000 0.443 96 H N -1.381 117.692 119.070 0.006 0.000 2.561 96 H HA -0.019 4.537 4.556 -0.000 0.000 0.278 96 H C 0.938 176.266 175.328 0.001 0.000 1.014 96 H CA 0.757 56.809 56.048 0.005 0.000 1.211 96 H CB -1.643 28.129 29.762 0.016 0.000 1.365 96 H HN 0.383 nan 8.280 nan 0.000 0.594 97 C N 2.939 121.931 119.300 -0.514 0.000 2.592 97 C HA 0.238 4.698 4.460 -0.000 0.000 0.408 97 C C 0.558 175.440 174.990 -0.179 0.000 1.436 97 C CA -0.392 58.413 59.018 -0.356 0.000 1.595 97 C CB -1.224 26.349 27.740 -0.279 0.000 2.487 97 C HN 0.319 nan 8.230 nan 0.000 0.610 98 V N 8.414 128.239 119.914 -0.149 0.000 2.483 98 V HA 0.490 4.610 4.120 -0.000 0.000 0.295 98 V C 0.176 176.073 176.094 -0.328 0.000 1.035 98 V CA -0.355 61.785 62.300 -0.267 0.000 0.896 98 V CB 1.722 33.336 31.823 -0.349 0.000 0.986 98 V HN 0.701 nan 8.190 nan 0.000 0.447 99 I N 4.296 124.646 120.570 -0.367 0.000 2.377 99 I HA 0.474 4.644 4.170 -0.000 0.000 0.293 99 I C -0.896 175.000 176.117 -0.369 0.000 0.987 99 I CA -0.088 61.073 61.300 -0.232 0.000 1.185 99 I CB 1.306 39.240 38.000 -0.111 0.000 1.341 99 I HN 0.402 nan 8.210 nan 0.000 0.455 100 F N 4.342 124.320 119.950 0.046 0.000 2.458 100 F HA 0.600 5.127 4.527 -0.000 0.000 0.336 100 F C 0.509 176.339 175.800 0.050 0.000 1.114 100 F CA -0.259 57.772 58.000 0.051 0.000 0.987 100 F CB 1.951 40.986 39.000 0.058 0.000 1.130 100 F HN 0.414 nan 8.300 nan 0.000 0.458 101 S N 1.184 117.025 115.700 0.234 0.000 2.806 101 S HA 0.761 5.231 4.470 -0.000 0.000 0.306 101 S C 0.474 175.145 174.600 0.117 0.000 1.167 101 S CA -0.065 58.218 58.200 0.139 0.000 0.847 101 S CB 1.226 64.469 63.200 0.072 0.000 1.216 101 S HN 0.727 nan 8.310 nan 0.000 0.532 102 G N 1.065 109.861 108.800 -0.006 0.000 2.632 102 G HA2 0.267 4.227 3.960 -0.000 0.000 0.220 102 G HA3 0.267 4.227 3.960 -0.000 0.000 0.220 102 G C 0.720 175.498 174.900 -0.203 0.000 1.439 102 G CA 0.478 45.477 45.100 -0.169 0.000 0.934 102 G HN 0.926 nan 8.290 nan 0.000 0.536 103 I N -1.490 118.882 120.570 -0.331 0.000 3.502 103 I HA 0.626 4.796 4.170 -0.000 0.000 0.302 103 I C 0.476 176.560 176.117 -0.056 0.000 1.170 103 I CA -0.678 60.521 61.300 -0.169 0.000 0.953 103 I CB 1.358 39.237 38.000 -0.201 0.000 1.475 103 I HN 0.186 nan 8.210 nan 0.000 0.657 104 S N 1.139 116.830 115.700 -0.014 0.000 2.593 104 S HA 0.310 4.780 4.470 -0.000 0.000 0.269 104 S C -0.430 174.170 174.600 -0.000 0.000 1.334 104 S CA -0.262 57.941 58.200 0.005 0.000 1.015 104 S CB -0.217 62.994 63.200 0.017 0.000 0.912 104 S HN 0.904 nan 8.310 nan 0.000 0.541 105 N N 0.319 119.027 118.700 0.014 0.000 2.647 105 N HA 0.448 5.188 4.740 -0.000 0.000 0.259 105 N C 0.035 175.571 175.510 0.044 0.000 1.098 105 N CA -0.098 52.969 53.050 0.029 0.000 0.984 105 N CB 0.441 38.946 38.487 0.030 0.000 1.683 105 N HN 0.421 nan 8.380 nan 0.000 0.501 106 A N 2.106 124.957 122.820 0.051 0.000 1.865 106 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 106 A C 1.792 179.409 177.584 0.056 0.000 1.191 106 A CA 1.774 53.838 52.037 0.044 0.000 0.623 106 A CB -1.443 17.584 19.000 0.046 0.000 0.826 106 A HN 0.817 nan 8.150 nan 0.000 0.444 107 Y N 0.168 120.457 120.300 -0.019 0.000 2.081 107 Y HA -0.241 4.309 4.550 -0.000 0.000 0.280 107 Y C 2.130 178.016 175.900 -0.023 0.000 1.163 107 Y CA 2.113 60.200 58.100 -0.021 0.000 1.135 107 Y CB -0.286 38.162 38.460 -0.020 0.000 0.970 107 Y HN 0.262 nan 8.280 nan 0.000 0.498 108 L N 0.154 121.433 121.223 0.094 0.000 1.994 108 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 108 L C 2.384 179.199 176.870 -0.093 0.000 1.071 108 L CA 2.344 57.180 54.840 -0.006 0.000 0.745 108 L CB -0.649 41.458 42.059 0.081 0.000 0.892 108 L HN 0.389 nan 8.230 nan 0.000 0.431 109 E N 0.057 120.230 120.200 -0.046 0.000 2.065 109 E HA -0.303 4.047 4.350 -0.000 0.000 0.201 109 E C 1.866 178.410 176.600 -0.092 0.000 1.016 109 E CA 2.222 58.590 56.400 -0.053 0.000 0.818 109 E CB 0.033 29.719 29.700 -0.024 0.000 0.749 109 E HN 0.456 nan 8.360 nan 0.000 0.453 110 N N 0.157 118.785 118.700 -0.119 0.000 2.043 110 N HA -0.177 4.563 4.740 -0.000 0.000 0.193 110 N C 2.030 177.424 175.510 -0.192 0.000 1.037 110 N CA 1.733 54.696 53.050 -0.145 0.000 0.851 110 N CB -0.436 37.963 38.487 -0.148 0.000 1.027 110 N HN 0.441 nan 8.380 nan 0.000 0.422 111 I N -2.122 118.263 120.570 -0.308 0.000 2.546 111 I HA 0.056 4.226 4.170 -0.000 0.000 0.255 111 I C 1.999 177.997 176.117 -0.198 0.000 1.163 111 I CA 0.916 62.036 61.300 -0.300 0.000 1.457 111 I CB -0.321 37.400 38.000 -0.464 0.000 1.092 111 I HN -0.052 nan 8.210 nan 0.000 0.434 112 A N 1.968 124.688 122.820 -0.166 0.000 1.835 112 A HA -0.024 4.296 4.320 -0.000 0.000 0.215 112 A C 2.660 180.183 177.584 -0.103 0.000 1.199 112 A CA 2.111 54.077 52.037 -0.120 0.000 0.615 112 A CB -1.312 17.628 19.000 -0.099 0.000 0.838 112 A HN 0.546 nan 8.150 nan 0.000 0.444 113 A N -0.972 121.792 122.820 -0.093 0.000 1.927 113 A HA -0.315 4.005 4.320 -0.000 0.000 0.220 113 A C 2.209 179.749 177.584 -0.074 0.000 1.185 113 A CA 2.141 54.133 52.037 -0.074 0.000 0.639 113 A CB -0.687 18.274 19.000 -0.065 0.000 0.820 113 A HN 0.684 nan 8.150 nan 0.000 0.451 114 Q N -1.155 118.591 119.800 -0.090 0.000 2.297 114 Q HA 0.067 4.407 4.340 -0.000 0.000 0.204 114 Q C 1.821 177.771 176.000 -0.083 0.000 0.962 114 Q CA 0.868 56.620 55.803 -0.085 0.000 0.879 114 Q CB -0.195 28.484 28.738 -0.099 0.000 0.947 114 Q HN 0.642 nan 8.270 nan 0.000 0.462 115 A N 0.394 123.159 122.820 -0.093 0.000 2.251 115 A HA 0.056 4.376 4.320 -0.000 0.000 0.209 115 A C 0.324 177.866 177.584 -0.070 0.000 1.187 115 A CA 0.135 52.121 52.037 -0.086 0.000 0.823 115 A CB 0.085 19.024 19.000 -0.102 0.000 0.846 115 A HN 0.367 nan 8.150 nan 0.000 0.486 116 K N -0.528 119.833 120.400 -0.064 0.000 3.150 116 K HA -0.141 4.179 4.320 -0.000 0.000 0.267 116 K C -0.936 175.630 176.600 -0.057 0.000 1.028 116 K CA 0.521 56.777 56.287 -0.053 0.000 0.753 116 K CB -0.806 31.670 32.500 -0.040 0.000 1.288 116 K HN 0.364 nan 8.250 nan 0.000 0.473 117 R N 1.250 121.707 120.500 -0.071 0.000 2.621 117 R HA 0.273 4.613 4.340 -0.000 0.000 0.292 117 R C -0.198 176.047 176.300 -0.091 0.000 0.969 117 R CA -0.886 55.164 56.100 -0.083 0.000 0.887 117 R CB 1.459 31.702 30.300 -0.095 0.000 1.180 117 R HN 0.116 nan 8.270 nan 0.000 0.450 118 K N 2.602 122.941 120.400 -0.101 0.000 2.379 118 K HA 0.116 4.436 4.320 -0.000 0.000 0.284 118 K C -0.689 175.813 176.600 -0.162 0.000 1.044 118 K CA -0.266 55.953 56.287 -0.113 0.000 0.974 118 K CB 0.443 32.880 32.500 -0.105 0.000 0.962 118 K HN 0.309 nan 8.250 nan 0.000 0.474 119 L N 5.724 126.869 121.223 -0.130 0.000 2.319 119 L HA 0.330 4.670 4.340 -0.000 0.000 0.281 119 L C -1.402 175.405 176.870 -0.104 0.000 1.005 119 L CA -0.531 54.228 54.840 -0.135 0.000 0.828 119 L CB 1.759 43.769 42.059 -0.082 0.000 1.227 119 L HN 0.313 nan 8.230 nan 0.000 0.415 120 V N 5.540 125.369 119.914 -0.142 0.000 2.370 120 V HA 0.419 4.539 4.120 -0.000 0.000 0.283 120 V C -0.166 175.996 176.094 0.114 0.000 1.023 120 V CA -0.659 61.637 62.300 -0.006 0.000 0.857 120 V CB 1.401 33.238 31.823 0.023 0.000 0.985 120 V HN 0.667 nan 8.190 nan 0.000 0.443 121 K N 5.617 126.087 120.400 0.118 0.000 2.292 121 K HA 0.440 4.760 4.320 -0.000 0.000 0.270 121 K C 0.697 177.419 176.600 0.203 0.000 1.062 121 K CA -0.376 55.995 56.287 0.141 0.000 0.916 121 K CB 1.478 34.034 32.500 0.093 0.000 1.166 121 K HN 0.535 nan 8.250 nan 0.000 0.458 122 L N 1.754 123.138 121.223 0.269 0.000 2.083 122 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 122 L C 1.511 178.580 176.870 0.333 0.000 1.083 122 L CA 1.228 56.248 54.840 0.299 0.000 0.752 122 L CB -0.232 42.015 42.059 0.313 0.000 0.899 122 L HN 0.609 nan 8.230 nan 0.000 0.433 123 F N 0.597 120.593 119.950 0.078 0.000 2.451 123 F HA -0.142 4.385 4.527 -0.000 0.000 0.299 123 F C 2.175 178.008 175.800 0.056 0.000 1.101 123 F CA 0.849 58.887 58.000 0.064 0.000 1.436 123 F CB -0.462 38.573 39.000 0.057 0.000 1.074 123 F HN 0.148 nan 8.300 nan 0.000 0.553 124 E N -0.278 120.061 120.200 0.230 0.000 2.494 124 E HA -0.003 4.347 4.350 -0.000 0.000 0.193 124 E C 0.414 177.070 176.600 0.094 0.000 1.074 124 E CA 0.001 56.483 56.400 0.136 0.000 0.867 124 E CB 0.113 29.881 29.700 0.114 0.000 0.924 124 E HN 0.306 nan 8.360 nan 0.000 0.502 125 R N 0.537 121.090 120.500 0.090 0.000 2.486 125 R HA 0.126 4.466 4.340 -0.000 0.000 0.286 125 R C 0.363 176.673 176.300 0.016 0.000 0.999 125 R CA -0.669 55.466 56.100 0.059 0.000 0.993 125 R CB 0.869 31.215 30.300 0.076 0.000 1.084 125 R HN -0.063 nan 8.270 nan 0.000 0.487 126 D N 1.591 121.992 120.400 0.002 0.000 2.097 126 D HA -0.176 4.464 4.640 -0.000 0.000 0.195 126 D C 1.322 177.574 176.300 -0.080 0.000 0.989 126 D CA 1.744 55.723 54.000 -0.034 0.000 0.827 126 D CB -0.028 40.753 40.800 -0.032 0.000 0.966 126 D HN 0.617 nan 8.370 nan 0.000 0.456 127 D N 0.519 120.876 120.400 -0.073 0.000 2.149 127 D HA -0.134 4.506 4.640 -0.000 0.000 0.201 127 D C 2.137 178.388 176.300 -0.081 0.000 0.972 127 D CA 0.363 54.262 54.000 -0.168 0.000 0.835 127 D CB -0.574 40.186 40.800 -0.068 0.000 0.966 127 D HN 0.165 nan 8.370 nan 0.000 0.476 128 I N 1.734 122.327 120.570 0.038 0.000 2.127 128 I HA -0.231 3.939 4.170 -0.000 0.000 0.241 128 I C 2.693 178.756 176.117 -0.089 0.000 1.075 128 I CA 1.241 62.556 61.300 0.026 0.000 1.334 128 I CB -1.372 36.600 38.000 -0.047 0.000 1.040 128 I HN 0.084 nan 8.210 nan 0.000 0.405 129 A N 1.221 123.970 122.820 -0.119 0.000 1.892 129 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 129 A C 2.372 179.890 177.584 -0.109 0.000 1.188 129 A CA 1.916 53.874 52.037 -0.131 0.000 0.631 129 A CB -0.897 18.055 19.000 -0.081 0.000 0.822 129 A HN 0.418 nan 8.150 nan 0.000 0.447 130 I N -2.320 118.169 120.570 -0.135 0.000 2.202 130 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 130 I C 2.449 178.493 176.117 -0.121 0.000 1.091 130 I CA 1.428 62.631 61.300 -0.161 0.000 1.368 130 I CB -0.527 37.322 38.000 -0.252 0.000 1.058 130 I HN 0.437 nan 8.210 nan 0.000 0.410 131 Y N 1.090 121.354 120.300 -0.061 0.000 2.097 131 Y HA -0.292 4.258 4.550 -0.000 0.000 0.282 131 Y C 2.553 178.414 175.900 -0.065 0.000 1.152 131 Y CA 1.215 59.281 58.100 -0.056 0.000 1.136 131 Y CB -0.422 38.003 38.460 -0.057 0.000 0.975 131 Y HN 0.220 nan 8.280 nan 0.000 0.498 132 N N -0.136 118.603 118.700 0.065 0.000 2.272 132 N HA -0.167 4.573 4.740 -0.000 0.000 0.185 132 N C 1.961 177.468 175.510 -0.005 0.000 1.014 132 N CA 1.386 54.424 53.050 -0.019 0.000 0.870 132 N CB -0.591 37.804 38.487 -0.154 0.000 0.975 132 N HN 0.412 nan 8.380 nan 0.000 0.433 133 S N 0.456 116.151 115.700 -0.008 0.000 2.402 133 S HA -0.124 4.346 4.470 -0.000 0.000 0.233 133 S C 1.992 176.607 174.600 0.026 0.000 1.030 133 S CA 0.724 58.925 58.200 0.002 0.000 1.003 133 S CB -0.581 62.611 63.200 -0.014 0.000 0.813 133 S HN 0.287 nan 8.310 nan 0.000 0.477 134 I N 2.859 123.450 120.570 0.036 0.000 2.090 134 I HA -0.079 4.091 4.170 -0.000 0.000 0.236 134 I C -0.381 175.759 176.117 0.038 0.000 1.064 134 I CA 1.226 62.551 61.300 0.041 0.000 1.324 134 I CB -1.477 36.556 38.000 0.054 0.000 1.044 134 I HN 0.265 nan 8.210 nan 0.000 0.399 135 P HA -0.215 nan 4.420 nan 0.000 0.218 135 P C 1.712 179.038 177.300 0.044 0.000 1.148 135 P CA 2.038 65.160 63.100 0.036 0.000 0.822 135 P CB -0.390 31.331 31.700 0.035 0.000 0.784 136 T N -0.859 113.721 114.554 0.044 0.000 2.867 136 T HA -0.091 4.259 4.350 -0.000 0.000 0.268 136 T C 1.798 176.545 174.700 0.078 0.000 1.057 136 T CA 1.796 63.930 62.100 0.057 0.000 1.136 136 T CB -1.092 67.806 68.868 0.049 0.000 0.874 136 T HN -0.091 nan 8.240 nan 0.000 0.466 137 V N 1.192 121.154 119.914 0.080 0.000 2.343 137 V HA -0.124 3.996 4.120 -0.000 0.000 0.247 137 V C 2.602 178.751 176.094 0.092 0.000 1.051 137 V CA 2.064 64.436 62.300 0.120 0.000 1.036 137 V CB -1.059 30.820 31.823 0.094 0.000 0.654 137 V HN 0.536 nan 8.190 nan 0.000 0.451 138 E N 1.300 121.527 120.200 0.045 0.000 2.085 138 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 138 E C 2.399 179.026 176.600 0.044 0.000 0.994 138 E CA 1.384 57.797 56.400 0.021 0.000 0.801 138 E CB -0.610 29.097 29.700 0.012 0.000 0.743 138 E HN 0.671 nan 8.360 nan 0.000 0.453 139 G N 1.091 109.928 108.800 0.062 0.000 2.469 139 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.219 139 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.219 139 G C 1.655 176.617 174.900 0.103 0.000 1.150 139 G CA 1.546 46.690 45.100 0.073 0.000 0.763 139 G HN 0.212 nan 8.290 nan 0.000 0.561 140 T N 1.289 115.927 114.554 0.141 0.000 2.788 140 T HA 0.065 4.415 4.350 -0.000 0.000 0.268 140 T C 1.569 176.441 174.700 0.286 0.000 1.044 140 T CA 0.398 62.628 62.100 0.216 0.000 1.139 140 T CB -0.056 68.976 68.868 0.273 0.000 0.867 140 T HN 0.204 nan 8.240 nan 0.000 0.454 144 A N 1.071 124.005 122.820 0.190 0.000 1.865 144 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 144 A C 1.962 179.581 177.584 0.059 0.000 1.191 144 A CA 2.165 54.305 52.037 0.170 0.000 0.623 144 A CB -0.649 18.535 19.000 0.308 0.000 0.826 144 A HN 0.367 nan 8.150 nan 0.000 0.444 145 I N 0.355 120.943 120.570 0.030 0.000 2.208 145 I HA -0.345 3.825 4.170 -0.000 0.000 0.245 145 I C 2.844 178.912 176.117 -0.083 0.000 1.097 145 I CA 1.940 63.218 61.300 -0.037 0.000 1.363 145 I CB -0.552 37.429 38.000 -0.033 0.000 1.051 145 I HN 0.675 nan 8.210 nan 0.000 0.413 146 Q N 0.186 119.926 119.800 -0.100 0.000 2.378 146 Q HA -0.144 4.196 4.340 -0.000 0.000 0.205 146 Q C 1.128 176.894 176.000 -0.391 0.000 0.954 146 Q CA 1.224 56.884 55.803 -0.239 0.000 0.901 146 Q CB -0.095 28.480 28.738 -0.272 0.000 0.981 146 Q HN 0.595 nan 8.270 nan 0.000 0.483 147 H N 1.102 120.148 119.070 -0.040 0.000 2.505 147 H HA 0.235 4.791 4.556 -0.000 0.000 0.286 147 H C -0.080 175.191 175.328 -0.095 0.000 1.072 147 H CA 0.803 56.827 56.048 -0.042 0.000 1.141 147 H CB 0.770 30.527 29.762 -0.008 0.000 1.550 147 H HN 0.370 nan 8.280 nan 0.000 0.547 148 T N -1.560 112.919 114.554 -0.126 0.000 2.906 148 T HA 0.159 4.509 4.350 -0.000 0.000 0.295 148 T C 0.442 174.978 174.700 -0.274 0.000 1.075 148 T CA -0.936 60.964 62.100 -0.333 0.000 1.005 148 T CB 2.575 70.915 68.868 -0.879 0.000 1.136 148 T HN 0.046 nan 8.240 nan 0.000 0.498 149 D N -0.458 119.818 120.400 -0.206 0.000 2.368 149 D HA 0.138 4.778 4.640 -0.000 0.000 0.218 149 D C 0.163 176.478 176.300 0.025 0.000 1.112 149 D CA -0.290 53.679 54.000 -0.053 0.000 0.834 149 D CB -0.504 40.320 40.800 0.040 0.000 0.953 149 D HN 0.729 nan 8.370 nan 0.000 0.505 150 Y N -2.442 117.883 120.300 0.043 0.000 2.662 150 Y HA 0.698 5.248 4.550 -0.000 0.000 0.335 150 Y C 0.113 176.047 175.900 0.056 0.000 1.066 150 Y CA -1.626 56.502 58.100 0.045 0.000 1.116 150 Y CB 0.499 38.989 38.460 0.050 0.000 1.308 150 Y HN -0.315 nan 8.280 nan 0.000 0.502 151 T N 1.688 116.419 114.554 0.295 0.000 2.897 151 T HA 0.280 4.630 4.350 -0.000 0.000 0.294 151 T C 1.309 176.193 174.700 0.307 0.000 1.004 151 T CA -0.207 62.019 62.100 0.211 0.000 1.106 151 T CB 0.334 69.301 68.868 0.166 0.000 0.949 151 T HN 0.728 nan 8.240 nan 0.000 0.520 152 I N 1.850 122.551 120.570 0.218 0.000 2.179 152 I HA -0.109 4.061 4.170 -0.000 0.000 0.242 152 I C 1.531 177.792 176.117 0.241 0.000 1.088 152 I CA 0.774 62.224 61.300 0.250 0.000 1.357 152 I CB -0.230 37.866 38.000 0.159 0.000 1.051 152 I HN 0.668 nan 8.210 nan 0.000 0.409 153 H N 1.822 120.955 119.070 0.105 0.000 3.192 153 H HA -0.057 4.499 4.556 -0.000 0.000 0.295 153 H C 1.123 176.504 175.328 0.089 0.000 0.943 153 H CA 1.152 57.248 56.048 0.080 0.000 1.416 153 H CB 0.236 30.029 29.762 0.052 0.000 1.434 153 H HN 0.508 nan 8.280 nan 0.000 0.565 154 G N 3.809 112.666 108.800 0.095 0.000 2.159 154 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.256 154 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.256 154 G C 0.467 175.416 174.900 0.081 0.000 0.977 154 G CA 0.668 45.843 45.100 0.125 0.000 0.652 154 G HN 0.927 nan 8.290 nan 0.000 0.531 155 S N -0.739 115.020 115.700 0.099 0.000 2.713 155 S HA 0.741 5.211 4.470 -0.000 0.000 0.277 155 S C -0.121 174.504 174.600 0.043 0.000 1.168 155 S CA -0.576 57.660 58.200 0.059 0.000 0.994 155 S CB 1.732 65.026 63.200 0.156 0.000 1.054 155 S HN 0.204 nan 8.310 nan 0.000 0.555 156 Q N 0.900 120.707 119.800 0.011 0.000 2.360 156 Q HA 0.529 4.869 4.340 -0.000 0.000 0.254 156 Q C -1.165 174.855 176.000 0.033 0.000 0.975 156 Q CA -0.395 55.416 55.803 0.013 0.000 0.912 156 Q CB 1.355 30.082 28.738 -0.017 0.000 1.212 156 Q HN 0.539 nan 8.270 nan 0.000 0.452 157 V N 1.569 121.506 119.914 0.038 0.000 2.448 157 V HA 0.736 4.856 4.120 -0.000 0.000 0.295 157 V C -0.395 175.700 176.094 0.002 0.000 1.025 157 V CA -0.936 61.368 62.300 0.007 0.000 0.859 157 V CB 1.801 33.622 31.823 -0.003 0.000 0.988 157 V HN 0.773 nan 8.190 nan 0.000 0.431 158 A N 4.812 127.629 122.820 -0.005 0.000 2.288 158 A HA 0.828 5.148 4.320 -0.000 0.000 0.320 158 A C -0.737 176.846 177.584 -0.002 0.000 1.217 158 A CA -0.495 51.573 52.037 0.051 0.000 0.840 158 A CB 1.299 20.358 19.000 0.098 0.000 1.179 158 A HN 0.645 nan 8.150 nan 0.000 0.504 159 V N 3.727 123.645 119.914 0.006 0.000 2.398 159 V HA 0.315 4.435 4.120 -0.000 0.000 0.286 159 V C -0.773 175.297 176.094 -0.040 0.000 1.026 159 V CA -0.577 61.694 62.300 -0.048 0.000 0.868 159 V CB 1.371 33.151 31.823 -0.072 0.000 0.982 159 V HN 0.714 nan 8.190 nan 0.000 0.443 160 L N 4.792 125.985 121.223 -0.049 0.000 2.255 160 L HA 0.816 5.156 4.340 -0.000 0.000 0.289 160 L C 0.635 177.444 176.870 -0.102 0.000 1.046 160 L CA 0.359 55.153 54.840 -0.076 0.000 0.816 160 L CB 0.292 42.331 42.059 -0.033 0.000 1.197 160 L HN 0.985 nan 8.230 nan 0.000 0.427 161 G N 3.341 112.050 108.800 -0.151 0.000 2.895 161 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.686 161 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.686 161 G C -0.785 174.007 174.900 -0.181 0.000 1.108 161 G CA -0.735 44.282 45.100 -0.139 0.000 0.761 161 G HN 0.561 nan 8.290 nan 0.000 0.611 162 L N 3.174 124.221 121.223 -0.293 0.000 3.047 162 L HA 0.633 4.973 4.340 -0.000 0.000 0.242 162 L C 1.262 177.828 176.870 -0.506 0.000 1.315 162 L CA 0.793 55.373 54.840 -0.434 0.000 1.042 162 L CB -0.011 41.704 42.059 -0.572 0.000 1.420 162 L HN 1.065 nan 8.230 nan 0.000 0.517 163 G N -0.500 108.160 108.800 -0.234 0.000 2.531 163 G HA2 0.180 4.140 3.960 -0.000 0.000 0.253 163 G HA3 0.180 4.140 3.960 -0.000 0.000 0.253 163 G C 0.746 175.585 174.900 -0.102 0.000 1.439 163 G CA -0.464 44.565 45.100 -0.118 0.000 1.056 163 G HN 0.374 nan 8.290 nan 0.000 0.555 164 R N -1.139 119.327 120.500 -0.058 0.000 2.091 164 R HA -0.096 4.244 4.340 -0.000 0.000 0.238 164 R C 2.862 179.125 176.300 -0.061 0.000 1.136 164 R CA 2.154 58.218 56.100 -0.061 0.000 0.959 164 R CB -0.488 29.780 30.300 -0.054 0.000 0.856 164 R HN 0.615 nan 8.270 nan 0.000 0.437 165 T N -2.263 112.262 114.554 -0.048 0.000 3.009 165 T HA 0.108 4.458 4.350 -0.000 0.000 0.258 165 T C 1.324 176.004 174.700 -0.032 0.000 1.063 165 T CA 0.327 62.409 62.100 -0.031 0.000 1.139 165 T CB -0.185 68.676 68.868 -0.012 0.000 0.890 165 T HN 0.240 nan 8.240 nan 0.000 0.471 169 I N 2.481 123.090 120.570 0.065 0.000 2.179 169 I HA -0.101 4.069 4.170 -0.000 0.000 0.242 169 I C 2.906 179.129 176.117 0.177 0.000 1.088 169 I CA 1.797 63.183 61.300 0.143 0.000 1.357 169 I CB -0.261 37.785 38.000 0.077 0.000 1.051 169 I HN 0.396 nan 8.210 nan 0.000 0.409 170 A N 0.445 123.308 122.820 0.072 0.000 1.902 170 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 170 A C 2.464 180.103 177.584 0.091 0.000 1.181 170 A CA 1.565 53.640 52.037 0.063 0.000 0.623 170 A CB -0.638 18.363 19.000 0.002 0.000 0.818 170 A HN 0.327 nan 8.150 nan 0.000 0.443 171 R N -0.701 119.834 120.500 0.060 0.000 2.083 171 R HA -0.135 4.205 4.340 -0.000 0.000 0.237 171 R C 1.968 178.305 176.300 0.062 0.000 1.137 171 R CA 2.166 58.293 56.100 0.045 0.000 0.951 171 R CB -0.567 29.745 30.300 0.021 0.000 0.851 171 R HN 0.508 nan 8.270 nan 0.000 0.434 172 T N 0.159 114.764 114.554 0.086 0.000 2.896 172 T HA -0.015 4.335 4.350 -0.000 0.000 0.263 172 T C 1.420 176.123 174.700 0.004 0.000 1.050 172 T CA 0.887 63.007 62.100 0.034 0.000 1.140 172 T CB -0.212 68.663 68.868 0.013 0.000 0.877 172 T HN 0.130 nan 8.240 nan 0.000 0.457 173 F N 1.828 121.783 119.950 0.009 0.000 2.234 173 F HA 0.073 4.600 4.527 -0.000 0.000 0.299 173 F C 2.555 178.355 175.800 -0.000 0.000 1.087 173 F CA 0.701 58.709 58.000 0.014 0.000 1.340 173 F CB -0.491 38.524 39.000 0.024 0.000 1.031 173 F HN 0.135 nan 8.300 nan 0.000 0.500 174 A N -0.281 122.629 122.820 0.150 0.000 1.930 174 A HA -0.002 4.318 4.320 -0.000 0.000 0.217 174 A C 2.372 179.962 177.584 0.011 0.000 1.175 174 A CA 1.421 53.497 52.037 0.065 0.000 0.627 174 A CB -1.183 17.847 19.000 0.050 0.000 0.815 174 A HN 0.274 nan 8.150 nan 0.000 0.443 175 A N -0.805 122.018 122.820 0.006 0.000 2.015 175 A HA 0.034 4.354 4.320 -0.000 0.000 0.219 175 A C 1.794 179.358 177.584 -0.033 0.000 1.163 175 A CA 1.343 53.372 52.037 -0.014 0.000 0.646 175 A CB -0.380 18.613 19.000 -0.013 0.000 0.806 175 A HN 0.368 nan 8.150 nan 0.000 0.448 176 L N -1.089 120.101 121.223 -0.055 0.000 2.551 176 L HA 0.104 4.444 4.340 -0.000 0.000 0.228 176 L C 1.759 178.591 176.870 -0.064 0.000 1.153 176 L CA 1.402 56.205 54.840 -0.061 0.000 0.851 176 L CB -1.199 40.774 42.059 -0.144 0.000 0.959 176 L HN 0.723 nan 8.230 nan 0.000 0.451 177 G N -1.704 107.017 108.800 -0.131 0.000 2.131 177 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.223 177 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.223 177 G C 0.598 175.321 174.900 -0.296 0.000 0.990 177 G CA 0.249 45.130 45.100 -0.365 0.000 0.671 177 G HN 0.689 nan 8.290 nan 0.000 0.521 178 A N -0.243 122.542 122.820 -0.058 0.000 2.327 178 A HA 0.611 4.931 4.320 -0.000 0.000 0.255 178 A C 0.530 178.121 177.584 0.012 0.000 1.099 178 A CA -0.120 51.940 52.037 0.038 0.000 0.801 178 A CB 0.280 19.390 19.000 0.183 0.000 1.062 178 A HN 0.378 nan 8.150 nan 0.000 0.496 179 N N 0.576 119.294 118.700 0.031 0.000 2.527 179 N HA 0.335 5.075 4.740 -0.000 0.000 0.236 179 N C -1.229 174.307 175.510 0.043 0.000 0.999 179 N CA -0.080 52.984 53.050 0.025 0.000 0.935 179 N CB 1.379 39.875 38.487 0.015 0.000 1.132 179 N HN 0.282 nan 8.380 nan 0.000 0.511 180 V N 3.366 123.310 119.914 0.051 0.000 2.383 180 V HA 0.224 4.344 4.120 -0.000 0.000 0.275 180 V C 0.564 176.697 176.094 0.065 0.000 1.036 180 V CA -0.662 61.674 62.300 0.059 0.000 0.889 180 V CB 1.048 32.912 31.823 0.069 0.000 0.985 180 V HN 0.486 nan 8.190 nan 0.000 0.459 181 K N 4.496 124.947 120.400 0.086 0.000 2.156 181 K HA 0.824 5.144 4.320 -0.000 0.000 0.254 181 K C -1.267 175.451 176.600 0.197 0.000 0.950 181 K CA -0.672 55.707 56.287 0.154 0.000 0.849 181 K CB 2.516 35.116 32.500 0.166 0.000 1.100 181 K HN 0.453 nan 8.250 nan 0.000 0.434 182 V N 0.286 120.299 119.914 0.165 0.000 2.638 182 V HA 0.664 4.784 4.120 -0.000 0.000 0.306 182 V C -0.642 175.219 176.094 -0.389 0.000 1.052 182 V CA -0.226 62.069 62.300 -0.010 0.000 0.885 182 V CB 1.603 33.386 31.823 -0.066 0.000 0.999 182 V HN 0.968 nan 8.190 nan 0.000 0.424 183 G N 4.503 112.861 108.800 -0.737 0.000 2.322 183 G HA2 0.827 4.787 3.960 -0.000 0.000 0.309 183 G HA3 0.827 4.787 3.960 -0.000 0.000 0.309 183 G C -0.271 174.249 174.900 -0.632 0.000 1.121 183 G CA 0.141 44.417 45.100 -1.372 0.000 0.886 183 G HN 1.615 nan 8.290 nan 0.000 0.447 184 A N 2.334 124.826 122.820 -0.547 0.000 2.507 184 A HA 0.880 5.200 4.320 -0.000 0.000 0.284 184 A C 0.835 178.138 177.584 -0.469 0.000 1.281 184 A CA -0.493 51.351 52.037 -0.322 0.000 0.744 184 A CB 1.277 20.207 19.000 -0.117 0.000 1.332 184 A HN 0.854 nan 8.150 nan 0.000 0.454 185 R N -0.961 119.315 120.500 -0.374 0.000 2.561 185 R HA 0.213 4.553 4.340 -0.000 0.000 0.213 185 R C 0.404 176.575 176.300 -0.215 0.000 0.885 185 R CA 0.875 56.632 56.100 -0.572 0.000 1.002 185 R CB -0.286 29.756 30.300 -0.430 0.000 1.432 185 R HN 0.694 nan 8.270 nan 0.000 0.651 186 S N 0.696 116.288 115.700 -0.179 0.000 2.549 186 S HA 0.136 4.606 4.470 -0.000 0.000 0.283 186 S C 0.845 175.392 174.600 -0.088 0.000 1.320 186 S CA -0.261 57.841 58.200 -0.163 0.000 1.058 186 S CB 1.792 64.785 63.200 -0.346 0.000 0.882 186 S HN 0.229 nan 8.310 nan 0.000 0.498 187 S N 2.832 118.507 115.700 -0.041 0.000 2.381 187 S HA -0.216 4.254 4.470 -0.000 0.000 0.230 187 S C 2.235 176.820 174.600 -0.024 0.000 1.052 187 S CA 1.677 59.868 58.200 -0.015 0.000 1.068 187 S CB -1.036 62.157 63.200 -0.011 0.000 0.918 187 S HN 0.993 nan 8.310 nan 0.000 0.448 188 A N 0.249 123.032 122.820 -0.062 0.000 1.933 188 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 188 A C 1.745 179.354 177.584 0.042 0.000 1.175 188 A CA 1.626 53.641 52.037 -0.038 0.000 0.628 188 A CB -0.831 18.120 19.000 -0.082 0.000 0.814 188 A HN 0.725 nan 8.150 nan 0.000 0.444 189 H N -1.396 117.641 119.070 -0.055 0.000 2.307 189 H HA -0.063 4.493 4.556 -0.000 0.000 0.303 189 H C 1.958 177.243 175.328 -0.072 0.000 1.073 189 H CA 0.794 56.799 56.048 -0.070 0.000 1.338 189 H CB -0.050 29.652 29.762 -0.100 0.000 1.389 189 H HN 0.311 nan 8.280 nan 0.000 0.503 190 L N 1.101 122.357 121.223 0.056 0.000 2.011 190 L HA -0.301 4.038 4.340 -0.000 0.000 0.225 190 L C 2.745 179.625 176.870 0.016 0.000 1.084 190 L CA 2.010 56.854 54.840 0.006 0.000 0.791 190 L CB -1.344 40.716 42.059 0.003 0.000 0.898 190 L HN 0.328 nan 8.230 nan 0.000 0.440 191 A N -1.041 121.792 122.820 0.023 0.000 1.883 191 A HA -0.300 4.020 4.320 -0.000 0.000 0.217 191 A C 2.469 180.064 177.584 0.019 0.000 1.186 191 A CA 2.135 54.184 52.037 0.019 0.000 0.624 191 A CB -0.572 18.439 19.000 0.017 0.000 0.822 191 A HN 0.387 nan 8.150 nan 0.000 0.444 192 R N -0.056 120.461 120.500 0.029 0.000 2.083 192 R HA -0.123 4.217 4.340 -0.000 0.000 0.237 192 R C 1.823 178.123 176.300 0.000 0.000 1.137 192 R CA 2.038 58.149 56.100 0.018 0.000 0.951 192 R CB -0.739 29.576 30.300 0.025 0.000 0.851 192 R HN 0.547 nan 8.270 nan 0.000 0.434 193 I N -0.115 120.451 120.570 -0.007 0.000 2.118 193 I HA -0.352 3.818 4.170 -0.000 0.000 0.241 193 I C 2.574 178.692 176.117 0.001 0.000 1.070 193 I CA 2.151 63.442 61.300 -0.016 0.000 1.327 193 I CB -0.691 37.292 38.000 -0.028 0.000 1.034 193 I HN 0.474 nan 8.210 nan 0.000 0.405 194 T N 0.019 114.578 114.554 0.009 0.000 2.788 194 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 194 T C 0.998 175.706 174.700 0.012 0.000 1.044 194 T CA 1.034 63.143 62.100 0.015 0.000 1.139 194 T CB -0.504 68.376 68.868 0.020 0.000 0.867 194 T HN 0.499 nan 8.240 nan 0.000 0.454 198 L N 0.664 121.899 121.223 0.019 0.000 2.304 198 L HA 0.721 5.061 4.340 -0.000 0.000 0.268 198 L C 0.397 177.290 176.870 0.037 0.000 1.010 198 L CA -1.407 53.449 54.840 0.028 0.000 0.813 198 L CB 1.743 43.817 42.059 0.024 0.000 1.315 198 L HN -0.125 nan 8.230 nan 0.000 0.445 199 V N 3.706 123.652 119.914 0.055 0.000 2.408 199 V HA 0.359 4.479 4.120 -0.000 0.000 0.267 199 V C -2.092 174.065 176.094 0.104 0.000 1.047 199 V CA -1.153 61.193 62.300 0.076 0.000 0.937 199 V CB 0.965 32.839 31.823 0.084 0.000 0.999 199 V HN 0.638 nan 8.190 nan 0.000 0.472 200 P HA 0.588 nan 4.420 nan 0.000 0.287 200 P C -1.188 176.186 177.300 0.123 0.000 1.270 200 P CA -0.423 62.708 63.100 0.051 0.000 0.844 200 P CB 1.624 33.330 31.700 0.011 0.000 1.068 201 F N -1.518 118.330 119.950 -0.170 0.000 2.645 201 F HA 0.515 5.042 4.527 -0.000 0.000 0.310 201 F C -0.675 175.040 175.800 -0.141 0.000 1.102 201 F CA -1.264 56.577 58.000 -0.265 0.000 0.952 201 F CB 1.139 39.657 39.000 -0.805 0.000 1.326 201 F HN 0.286 nan 8.300 nan 0.000 0.456 202 H N 1.271 120.280 119.070 -0.102 0.000 2.582 202 H HA 0.203 4.759 4.556 -0.000 0.000 0.345 202 H C 0.841 176.123 175.328 -0.076 0.000 1.104 202 H CA 0.810 56.786 56.048 -0.120 0.000 1.390 202 H CB 2.250 32.005 29.762 -0.013 0.000 1.461 202 H HN 0.945 nan 8.280 nan 0.000 0.551 203 T N 0.397 114.808 114.554 -0.239 0.000 2.995 203 T HA -0.114 4.236 4.350 -0.000 0.000 0.269 203 T C 1.152 175.987 174.700 0.225 0.000 1.091 203 T CA 0.805 62.895 62.100 -0.017 0.000 1.128 203 T CB 0.073 68.859 68.868 -0.135 0.000 0.891 203 T HN 0.480 nan 8.240 nan 0.000 0.492 204 D N 2.053 122.724 120.400 0.453 0.000 2.271 204 D HA -0.094 4.546 4.640 -0.000 0.000 0.207 204 D C 1.574 178.002 176.300 0.214 0.000 0.983 204 D CA 0.969 55.127 54.000 0.265 0.000 0.878 204 D CB -0.065 40.805 40.800 0.116 0.000 0.920 204 D HN 0.569 nan 8.370 nan 0.000 0.479 205 E N -0.155 120.232 120.200 0.311 0.000 2.499 205 E HA 0.035 4.385 4.350 -0.000 0.000 0.199 205 E C 1.723 178.558 176.600 0.391 0.000 1.016 205 E CA -0.298 56.306 56.400 0.340 0.000 0.933 205 E CB 0.285 30.268 29.700 0.471 0.000 1.050 205 E HN 0.179 nan 8.360 nan 0.000 0.462 206 L N 2.056 123.482 121.223 0.338 0.000 2.012 206 L HA -0.187 4.152 4.340 -0.000 0.000 0.210 206 L C 2.280 179.241 176.870 0.152 0.000 1.073 206 L CA 1.996 57.032 54.840 0.326 0.000 0.748 206 L CB -0.425 41.780 42.059 0.244 0.000 0.891 206 L HN 0.016 nan 8.230 nan 0.000 0.431 207 K N -0.827 119.632 120.400 0.099 0.000 2.034 207 K HA -0.254 4.066 4.320 -0.000 0.000 0.214 207 K C 1.963 178.554 176.600 -0.014 0.000 1.051 207 K CA 1.869 58.178 56.287 0.035 0.000 0.931 207 K CB -0.154 32.361 32.500 0.024 0.000 0.715 207 K HN 0.318 nan 8.250 nan 0.000 0.446 208 E N 0.199 120.379 120.200 -0.034 0.000 2.085 208 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 208 E C 1.987 178.391 176.600 -0.326 0.000 0.994 208 E CA 1.299 57.590 56.400 -0.182 0.000 0.801 208 E CB -0.287 29.269 29.700 -0.240 0.000 0.743 208 E HN 0.556 nan 8.360 nan 0.000 0.453 209 H N -0.743 118.169 119.070 -0.263 0.000 2.544 209 H HA 0.059 4.615 4.556 -0.000 0.000 0.269 209 H C 1.628 176.751 175.328 -0.342 0.000 0.970 209 H CA 0.970 56.737 56.048 -0.468 0.000 1.219 209 H CB 0.683 29.745 29.762 -1.167 0.000 1.421 209 H HN 0.031 nan 8.280 nan 0.000 0.555 210 V N -1.543 118.305 119.914 -0.110 0.000 3.342 210 V HA 0.151 4.271 4.120 -0.000 0.000 0.322 210 V C 1.611 177.677 176.094 -0.047 0.000 1.370 210 V CA -0.138 62.128 62.300 -0.057 0.000 1.170 210 V CB 0.045 31.866 31.823 -0.003 0.000 1.101 210 V HN 0.034 nan 8.190 nan 0.000 0.442 211 K N 1.079 121.436 120.400 -0.072 0.000 2.026 211 K HA -0.069 4.251 4.320 -0.000 0.000 0.208 211 K C 0.408 176.981 176.600 -0.045 0.000 1.048 211 K CA 1.760 58.014 56.287 -0.055 0.000 0.929 211 K CB -0.029 32.428 32.500 -0.071 0.000 0.713 211 K HN 0.528 nan 8.250 nan 0.000 0.439 212 D N 0.946 121.312 120.400 -0.057 0.000 3.123 212 D HA 0.156 4.796 4.640 -0.000 0.000 0.305 212 D C -0.236 176.038 176.300 -0.044 0.000 1.373 212 D CA -0.115 53.856 54.000 -0.048 0.000 0.889 212 D CB -0.161 40.608 40.800 -0.053 0.000 1.070 212 D HN 0.203 nan 8.370 nan 0.000 0.494 213 I N -2.561 117.989 120.570 -0.032 0.000 2.488 213 I HA 0.348 4.518 4.170 -0.000 0.000 0.299 213 I C 0.863 176.976 176.117 -0.007 0.000 0.984 213 I CA -0.721 60.567 61.300 -0.019 0.000 1.250 213 I CB 1.585 39.580 38.000 -0.008 0.000 1.389 213 I HN -0.334 nan 8.210 nan 0.000 0.488 214 D N 3.993 124.392 120.400 -0.003 0.000 2.110 214 D HA 0.170 4.810 4.640 -0.000 0.000 0.202 214 D C 0.495 176.875 176.300 0.134 0.000 0.975 214 D CA 1.738 55.759 54.000 0.036 0.000 0.839 214 D CB 0.310 41.080 40.800 -0.050 0.000 0.996 214 D HN 0.427 nan 8.370 nan 0.000 0.464 215 I N 0.265 120.898 120.570 0.104 0.000 2.498 215 I HA 0.211 4.381 4.170 -0.000 0.000 0.290 215 I C -0.754 175.360 176.117 -0.004 0.000 1.032 215 I CA -0.713 60.628 61.300 0.069 0.000 1.073 215 I CB 3.003 41.045 38.000 0.071 0.000 1.251 215 I HN -0.063 nan 8.210 nan 0.000 0.426 216 C N 7.894 127.190 119.300 -0.007 0.000 2.301 216 C HA 0.654 5.114 4.460 -0.000 0.000 0.323 216 C C -0.316 174.648 174.990 -0.043 0.000 1.265 216 C CA -0.464 58.544 59.018 -0.018 0.000 1.503 216 C CB -0.523 27.224 27.740 0.012 0.000 2.195 216 C HN 0.657 nan 8.230 nan 0.000 0.477 217 I N 6.067 126.585 120.570 -0.087 0.000 2.330 217 I HA 0.317 4.487 4.170 -0.000 0.000 0.289 217 I C -0.080 176.008 176.117 -0.049 0.000 1.001 217 I CA 0.001 61.245 61.300 -0.092 0.000 1.193 217 I CB 1.005 38.889 38.000 -0.195 0.000 1.345 217 I HN 0.644 nan 8.210 nan 0.000 0.461 218 N N 3.636 122.325 118.700 -0.017 0.000 2.479 218 N HA 0.313 5.053 4.740 -0.000 0.000 0.285 218 N C 0.135 175.642 175.510 -0.004 0.000 1.075 218 N CA 0.060 53.105 53.050 -0.009 0.000 0.967 218 N CB 1.502 39.991 38.487 0.003 0.000 1.137 218 N HN 0.525 nan 8.380 nan 0.000 0.472 219 T N 2.369 116.914 114.554 -0.016 0.000 3.058 219 T HA 0.360 4.710 4.350 -0.000 0.000 0.278 219 T C 0.220 174.916 174.700 -0.006 0.000 0.974 219 T CA -0.163 61.931 62.100 -0.010 0.000 0.893 219 T CB -0.065 68.785 68.868 -0.030 0.000 1.138 219 T HN 0.446 nan 8.240 nan 0.000 0.529 220 I N 3.983 124.546 120.570 -0.011 0.000 2.325 220 I HA 0.274 4.444 4.170 -0.000 0.000 0.291 220 I C -2.091 174.029 176.117 0.005 0.000 1.019 220 I CA -2.363 58.932 61.300 -0.010 0.000 1.302 220 I CB 1.459 39.445 38.000 -0.025 0.000 1.401 220 I HN -0.127 nan 8.210 nan 0.000 0.485 221 P HA 0.181 nan 4.420 nan 0.000 0.220 221 P C -0.382 176.928 177.300 0.017 0.000 1.806 221 P CA 0.106 63.220 63.100 0.024 0.000 0.976 221 P CB 0.371 32.089 31.700 0.031 0.000 1.952 225 L N 4.908 126.098 121.223 -0.054 0.000 2.583 225 L HA 0.383 4.723 4.340 -0.000 0.000 0.239 225 L C 0.336 177.162 176.870 -0.073 0.000 1.347 225 L CA 0.064 54.870 54.840 -0.055 0.000 1.246 225 L CB -1.456 40.554 42.059 -0.083 0.000 1.496 225 L HN 0.494 nan 8.230 nan 0.000 0.413 226 N N -1.285 117.380 118.700 -0.059 0.000 2.418 226 N HA 0.041 4.781 4.740 -0.000 0.000 0.283 226 N C 0.861 176.305 175.510 -0.111 0.000 1.267 226 N CA -0.323 52.676 53.050 -0.085 0.000 0.975 226 N CB 0.176 38.615 38.487 -0.080 0.000 1.167 226 N HN 0.325 nan 8.380 nan 0.000 0.581 227 Q N -1.241 118.424 119.800 -0.225 0.000 2.084 227 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 227 Q C 1.570 177.346 176.000 -0.374 0.000 0.978 227 Q CA 2.419 57.902 55.803 -0.533 0.000 0.844 227 Q CB -0.489 27.786 28.738 -0.771 0.000 0.898 227 Q HN 0.866 nan 8.270 nan 0.000 0.426 228 T N -1.718 112.708 114.554 -0.213 0.000 2.777 228 T HA -0.078 4.272 4.350 -0.000 0.000 0.266 228 T C 1.865 176.537 174.700 -0.047 0.000 1.040 228 T CA 1.391 63.420 62.100 -0.118 0.000 1.141 228 T CB -0.493 68.325 68.868 -0.082 0.000 0.868 228 T HN 0.158 nan 8.240 nan 0.000 0.444 229 V N 1.626 121.521 119.914 -0.031 0.000 2.295 229 V HA -0.055 4.065 4.120 -0.000 0.000 0.246 229 V C 2.845 178.959 176.094 0.033 0.000 1.049 229 V CA 1.781 64.085 62.300 0.007 0.000 1.024 229 V CB -0.765 31.065 31.823 0.013 0.000 0.648 229 V HN 0.464 nan 8.190 nan 0.000 0.447 230 L N 0.847 122.103 121.223 0.055 0.000 2.275 230 L HA -0.122 4.218 4.340 -0.000 0.000 0.215 230 L C 2.579 179.575 176.870 0.211 0.000 1.119 230 L CA 1.487 56.416 54.840 0.147 0.000 0.790 230 L CB -0.539 41.686 42.059 0.276 0.000 0.919 230 L HN 0.536 nan 8.230 nan 0.000 0.443 231 S N -2.186 113.630 115.700 0.194 0.000 2.453 231 S HA -0.014 4.456 4.470 -0.000 0.000 0.231 231 S C 1.225 175.880 174.600 0.092 0.000 1.005 231 S CA 0.084 58.400 58.200 0.194 0.000 0.949 231 S CB -0.191 63.091 63.200 0.136 0.000 0.774 231 S HN 0.253 nan 8.310 nan 0.000 0.510 235 P HA -0.089 nan 4.420 nan 0.000 0.218 235 P C 1.000 178.319 177.300 0.032 0.000 1.147 235 P CA 1.303 64.410 63.100 0.012 0.000 0.827 235 P CB 0.050 31.755 31.700 0.008 0.000 0.778 236 K N -1.426 118.993 120.400 0.032 0.000 2.360 236 K HA -0.039 4.281 4.320 -0.000 0.000 0.201 236 K C 0.555 177.199 176.600 0.074 0.000 1.046 236 K CA 0.811 57.128 56.287 0.051 0.000 0.940 236 K CB -0.641 31.872 32.500 0.021 0.000 0.748 236 K HN 0.232 nan 8.250 nan 0.000 0.465 237 T N 1.216 115.804 114.554 0.056 0.000 2.889 237 T HA 0.318 4.668 4.350 -0.000 0.000 0.291 237 T C -0.577 174.167 174.700 0.075 0.000 0.995 237 T CA -0.646 61.493 62.100 0.065 0.000 1.092 237 T CB 1.195 70.086 68.868 0.039 0.000 0.954 237 T HN -0.064 nan 8.240 nan 0.000 0.506 238 L N 4.010 125.288 121.223 0.093 0.000 2.307 238 L HA 0.649 4.989 4.340 -0.000 0.000 0.284 238 L C -1.111 175.791 176.870 0.054 0.000 1.023 238 L CA -0.485 54.401 54.840 0.077 0.000 0.810 238 L CB 0.666 42.787 42.059 0.104 0.000 1.231 238 L HN 0.612 nan 8.230 nan 0.000 0.423 239 I N 5.861 126.458 120.570 0.045 0.000 2.378 239 I HA 0.313 4.483 4.170 -0.000 0.000 0.291 239 I C -1.094 175.057 176.117 0.056 0.000 0.992 239 I CA -0.686 60.641 61.300 0.044 0.000 1.154 239 I CB 1.623 39.650 38.000 0.046 0.000 1.315 239 I HN 0.355 nan 8.210 nan 0.000 0.448 240 L N 6.112 127.359 121.223 0.040 0.000 2.295 240 L HA 0.379 4.719 4.340 -0.000 0.000 0.281 240 L C -0.311 176.600 176.870 0.068 0.000 1.018 240 L CA -0.287 54.583 54.840 0.051 0.000 0.841 240 L CB 0.776 42.853 42.059 0.030 0.000 1.218 240 L HN 0.442 nan 8.230 nan 0.000 0.424 241 D N 3.613 124.090 120.400 0.128 0.000 2.396 241 D HA 0.245 4.885 4.640 -0.000 0.000 0.225 241 D C 0.856 177.227 176.300 0.119 0.000 1.121 241 D CA -0.143 53.946 54.000 0.148 0.000 0.853 241 D CB 1.229 42.210 40.800 0.302 0.000 1.043 241 D HN 0.420 nan 8.370 nan 0.000 0.500 242 L N 2.047 123.317 121.223 0.080 0.000 2.529 242 L HA 0.259 4.599 4.340 -0.000 0.000 0.223 242 L C 1.288 178.201 176.870 0.071 0.000 1.113 242 L CA -0.109 54.772 54.840 0.069 0.000 0.861 242 L CB 0.030 42.120 42.059 0.052 0.000 1.012 242 L HN 0.296 nan 8.230 nan 0.000 0.461 243 A N -0.091 122.775 122.820 0.076 0.000 2.366 243 A HA 0.316 4.636 4.320 -0.000 0.000 0.249 243 A C 0.598 178.232 177.584 0.084 0.000 1.084 243 A CA -0.115 51.965 52.037 0.071 0.000 0.794 243 A CB 0.304 19.340 19.000 0.061 0.000 1.034 243 A HN 0.113 nan 8.150 nan 0.000 0.491 244 S N 0.208 115.954 115.700 0.076 0.000 2.568 244 S HA 0.234 4.704 4.470 -0.000 0.000 0.282 244 S C 0.345 174.991 174.600 0.077 0.000 1.338 244 S CA -0.341 57.904 58.200 0.075 0.000 1.045 244 S CB 0.048 63.291 63.200 0.072 0.000 0.873 244 S HN 0.605 nan 8.310 nan 0.000 0.516 245 R N 3.048 123.587 120.500 0.065 0.000 2.523 245 R HA 0.084 4.424 4.340 -0.000 0.000 0.281 245 R C -1.898 174.447 176.300 0.074 0.000 0.969 245 R CA -0.601 55.538 56.100 0.065 0.000 1.093 245 R CB -0.644 29.676 30.300 0.033 0.000 0.917 245 R HN 0.358 nan 8.270 nan 0.000 0.408 246 P HA 0.221 nan 4.420 nan 0.000 0.248 246 P C 0.237 177.705 177.300 0.280 0.000 1.708 246 P CA 0.046 63.243 63.100 0.162 0.000 1.062 246 P CB 0.581 32.373 31.700 0.153 0.000 1.562 247 G N 0.637 109.562 108.800 0.208 0.000 2.645 247 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.246 247 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.246 247 G C 0.466 175.428 174.900 0.103 0.000 1.322 247 G CA -0.337 44.893 45.100 0.217 0.000 0.898 247 G HN 0.469 nan 8.290 nan 0.000 0.573 248 G N -0.918 107.897 108.800 0.024 0.000 3.774 248 G HA2 0.564 4.524 3.960 -0.000 0.000 0.287 248 G HA3 0.564 4.524 3.960 -0.000 0.000 0.287 248 G C 0.173 174.966 174.900 -0.179 0.000 1.030 248 G CA 1.235 46.303 45.100 -0.054 0.000 0.824 248 G HN 1.034 nan 8.290 nan 0.000 0.518 249 T N -0.066 114.241 114.554 -0.412 0.000 2.863 249 T HA 0.268 4.618 4.350 -0.000 0.000 0.285 249 T C -1.133 173.154 174.700 -0.687 0.000 1.009 249 T CA -0.538 61.145 62.100 -0.695 0.000 0.989 249 T CB 2.420 70.621 68.868 -1.111 0.000 1.004 249 T HN -0.049 nan 8.240 nan 0.000 0.455 250 D N 1.877 122.062 120.400 -0.359 0.000 2.545 250 D HA 0.147 4.787 4.640 -0.000 0.000 0.227 250 D C 0.521 176.752 176.300 -0.116 0.000 1.150 250 D CA -0.415 53.495 54.000 -0.151 0.000 1.046 250 D CB -0.357 40.427 40.800 -0.028 0.000 1.098 250 D HN 0.442 nan 8.370 nan 0.000 0.502 251 F N 1.482 121.467 119.950 0.059 0.000 2.161 251 F HA -0.175 4.352 4.527 -0.000 0.000 0.300 251 F C 2.350 178.176 175.800 0.044 0.000 1.089 251 F CA 0.847 58.872 58.000 0.042 0.000 1.282 251 F CB -0.066 38.947 39.000 0.023 0.000 1.010 251 F HN 0.188 nan 8.300 nan 0.000 0.485 252 K N -0.612 119.927 120.400 0.231 0.000 2.057 252 K HA -0.233 4.087 4.320 -0.000 0.000 0.207 252 K C 1.952 178.631 176.600 0.132 0.000 1.049 252 K CA 1.792 58.171 56.287 0.152 0.000 0.931 252 K CB -0.806 31.773 32.500 0.130 0.000 0.714 252 K HN 0.297 nan 8.250 nan 0.000 0.440 253 Y N 1.834 122.151 120.300 0.028 0.000 2.220 253 Y HA -0.125 4.425 4.550 -0.000 0.000 0.291 253 Y C 2.409 178.317 175.900 0.012 0.000 1.129 253 Y CA 1.079 59.185 58.100 0.010 0.000 1.161 253 Y CB -0.294 38.160 38.460 -0.010 0.000 0.997 253 Y HN 0.062 nan 8.280 nan 0.000 0.522 254 A N 0.174 123.029 122.820 0.058 0.000 1.933 254 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 254 A C 2.180 179.738 177.584 -0.044 0.000 1.175 254 A CA 1.877 53.912 52.037 -0.004 0.000 0.628 254 A CB -0.887 18.143 19.000 0.050 0.000 0.814 254 A HN 0.666 nan 8.150 nan 0.000 0.444 255 E N 0.274 120.474 120.200 0.001 0.000 2.051 255 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 255 E C 1.856 178.415 176.600 -0.070 0.000 0.991 255 E CA 1.515 57.909 56.400 -0.009 0.000 0.799 255 E CB -0.208 29.510 29.700 0.029 0.000 0.748 255 E HN 0.594 nan 8.360 nan 0.000 0.449 256 K N -0.220 120.107 120.400 -0.122 0.000 2.103 256 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 256 K C 2.064 178.532 176.600 -0.220 0.000 1.048 256 K CA 1.151 57.337 56.287 -0.168 0.000 0.930 256 K CB -0.045 32.330 32.500 -0.209 0.000 0.716 256 K HN 0.185 nan 8.250 nan 0.000 0.444 257 Q N -0.388 119.226 119.800 -0.311 0.000 2.444 257 Q HA 0.036 4.376 4.340 -0.000 0.000 0.206 257 Q C 0.836 176.760 176.000 -0.126 0.000 0.948 257 Q CA 0.671 56.315 55.803 -0.264 0.000 0.946 257 Q CB 0.513 29.055 28.738 -0.327 0.000 1.027 257 Q HN 0.566 nan 8.270 nan 0.000 0.513 258 G N 1.315 110.060 108.800 -0.092 0.000 2.176 258 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.252 258 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.252 258 G C 0.059 174.945 174.900 -0.023 0.000 1.024 258 G CA 0.122 45.196 45.100 -0.043 0.000 0.755 258 G HN 0.355 nan 8.290 nan 0.000 0.507 259 I N 0.145 120.700 120.570 -0.026 0.000 2.321 259 I HA 0.308 4.478 4.170 -0.000 0.000 0.291 259 I C 0.663 176.792 176.117 0.020 0.000 0.998 259 I CA -0.821 60.481 61.300 0.002 0.000 1.227 259 I CB 1.535 39.538 38.000 0.005 0.000 1.368 259 I HN 0.043 nan 8.210 nan 0.000 0.466 260 K N 5.416 125.830 120.400 0.024 0.000 2.383 260 K HA 0.533 4.853 4.320 -0.000 0.000 0.286 260 K C -0.628 175.995 176.600 0.038 0.000 1.051 260 K CA -0.056 56.242 56.287 0.017 0.000 0.974 260 K CB 0.593 33.088 32.500 -0.008 0.000 0.968 260 K HN 0.744 nan 8.250 nan 0.000 0.475 261 A N 5.356 128.225 122.820 0.082 0.000 2.374 261 A HA 0.580 4.900 4.320 -0.000 0.000 0.305 261 A C -1.328 176.357 177.584 0.167 0.000 1.053 261 A CA -0.854 51.284 52.037 0.169 0.000 0.726 261 A CB 0.810 19.974 19.000 0.274 0.000 1.229 261 A HN 0.675 nan 8.150 nan 0.000 0.431 262 L N 2.493 123.787 121.223 0.118 0.000 2.346 262 L HA 0.535 4.875 4.340 -0.000 0.000 0.274 262 L C -0.635 176.255 176.870 0.032 0.000 1.007 262 L CA -0.635 54.199 54.840 -0.010 0.000 0.818 262 L CB 1.886 43.896 42.059 -0.082 0.000 1.284 262 L HN 0.614 nan 8.230 nan 0.000 0.424 263 L N 2.456 123.585 121.223 -0.156 0.000 2.295 263 L HA 0.631 4.971 4.340 -0.000 0.000 0.285 263 L C -0.123 176.718 176.870 -0.049 0.000 1.035 263 L CA -0.379 54.397 54.840 -0.107 0.000 0.806 263 L CB 1.728 43.601 42.059 -0.310 0.000 1.214 263 L HN 0.776 nan 8.230 nan 0.000 0.426 264 A N 6.180 129.008 122.820 0.013 0.000 2.842 264 A HA 0.611 4.931 4.320 -0.000 0.000 0.339 264 A C -2.552 175.055 177.584 0.039 0.000 1.177 264 A CA -1.137 50.914 52.037 0.024 0.000 0.797 264 A CB 0.130 19.157 19.000 0.045 0.000 1.094 264 A HN 0.423 nan 8.150 nan 0.000 0.474 265 P HA 0.438 nan 4.420 nan 0.000 0.279 265 P C 0.844 178.178 177.300 0.058 0.000 1.239 265 P CA 0.782 63.909 63.100 0.044 0.000 0.789 265 P CB 1.092 32.806 31.700 0.024 0.000 0.933 266 G N 2.189 111.041 108.800 0.087 0.000 2.371 266 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.299 266 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.299 266 G C 0.580 175.535 174.900 0.092 0.000 1.014 266 G CA -0.322 44.844 45.100 0.110 0.000 1.097 266 G HN 0.432 nan 8.290 nan 0.000 0.512 267 L N 0.389 121.663 121.223 0.085 0.000 2.046 267 L HA 0.040 4.380 4.340 -0.000 0.000 0.208 267 L C 0.737 177.651 176.870 0.072 0.000 1.077 267 L CA 2.252 57.135 54.840 0.073 0.000 0.747 267 L CB -1.495 40.607 42.059 0.071 0.000 0.896 267 L HN 0.260 nan 8.230 nan 0.000 0.432 268 P HA -0.131 nan 4.420 nan 0.000 0.214 268 P C 1.700 179.049 177.300 0.081 0.000 1.163 268 P CA 1.763 64.906 63.100 0.073 0.000 0.889 268 P CB -0.261 31.482 31.700 0.072 0.000 0.790 269 G N -0.278 108.585 108.800 0.104 0.000 2.469 269 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.219 269 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.219 269 G C 1.506 176.448 174.900 0.069 0.000 1.150 269 G CA 0.942 46.099 45.100 0.095 0.000 0.763 269 G HN 0.252 nan 8.290 nan 0.000 0.561 270 I N -0.291 120.315 120.570 0.062 0.000 2.286 270 I HA -0.058 4.112 4.170 -0.000 0.000 0.245 270 I C 2.548 178.694 176.117 0.047 0.000 1.104 270 I CA 0.454 61.783 61.300 0.048 0.000 1.397 270 I CB -0.091 37.935 38.000 0.044 0.000 1.072 270 I HN 0.047 nan 8.210 nan 0.000 0.417 271 V N 0.154 120.098 119.914 0.050 0.000 2.825 271 V HA 0.229 4.349 4.120 -0.000 0.000 0.246 271 V C 0.836 176.954 176.094 0.040 0.000 1.068 271 V CA 0.970 63.296 62.300 0.043 0.000 1.088 271 V CB 0.337 32.187 31.823 0.044 0.000 0.733 271 V HN 0.428 nan 8.190 nan 0.000 0.468 272 A N -0.293 122.554 122.820 0.044 0.000 3.300 272 A HA 0.575 4.895 4.320 -0.000 0.000 0.300 272 A C -2.091 175.522 177.584 0.049 0.000 1.099 272 A CA -0.628 51.433 52.037 0.040 0.000 0.846 272 A CB 0.469 19.488 19.000 0.032 0.000 1.255 272 A HN 0.244 nan 8.150 nan 0.000 0.519 273 P HA -0.155 nan 4.420 nan 0.000 0.217 273 P C 1.642 178.982 177.300 0.067 0.000 1.150 273 P CA 1.014 64.157 63.100 0.072 0.000 0.832 273 P CB 0.286 32.036 31.700 0.084 0.000 0.787 274 K N -0.525 119.909 120.400 0.057 0.000 2.074 274 K HA -0.121 4.199 4.320 -0.000 0.000 0.209 274 K C 1.790 178.405 176.600 0.024 0.000 1.048 274 K CA 1.883 58.196 56.287 0.044 0.000 0.926 274 K CB -0.742 31.779 32.500 0.034 0.000 0.713 274 K HN 0.158 nan 8.250 nan 0.000 0.444 275 T N 0.347 114.913 114.554 0.020 0.000 2.937 275 T HA 0.012 4.362 4.350 -0.000 0.000 0.260 275 T C 1.851 176.553 174.700 0.003 0.000 1.051 275 T CA 0.933 63.035 62.100 0.002 0.000 1.141 275 T CB -0.093 68.778 68.868 0.006 0.000 0.879 275 T HN 0.306 nan 8.240 nan 0.000 0.459 276 A N 1.678 124.516 122.820 0.030 0.000 1.892 276 A HA 0.012 4.332 4.320 -0.000 0.000 0.218 276 A C 2.576 180.187 177.584 0.045 0.000 1.188 276 A CA 2.082 54.147 52.037 0.047 0.000 0.631 276 A CB -1.451 17.599 19.000 0.083 0.000 0.822 276 A HN 0.502 nan 8.150 nan 0.000 0.447 277 G N -1.398 107.431 108.800 0.048 0.000 2.421 277 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.216 277 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.216 277 G C 1.649 176.548 174.900 -0.001 0.000 1.171 277 G CA 1.122 46.247 45.100 0.041 0.000 0.775 277 G HN 0.591 nan 8.290 nan 0.000 0.543 278 Q N -0.277 119.512 119.800 -0.019 0.000 2.050 278 Q HA -0.032 4.308 4.340 -0.000 0.000 0.202 278 Q C 2.609 178.546 176.000 -0.105 0.000 0.980 278 Q CA 1.212 56.981 55.803 -0.057 0.000 0.840 278 Q CB -0.236 28.468 28.738 -0.057 0.000 0.898 278 Q HN 0.571 nan 8.270 nan 0.000 0.424 279 I N 0.225 120.724 120.570 -0.118 0.000 2.151 279 I HA -0.367 3.803 4.170 -0.000 0.000 0.243 279 I C 2.085 178.128 176.117 -0.123 0.000 1.080 279 I CA 1.258 62.444 61.300 -0.190 0.000 1.339 279 I CB -0.273 37.657 38.000 -0.118 0.000 1.039 279 I HN 0.264 nan 8.210 nan 0.000 0.409 280 L N 0.121 121.317 121.223 -0.044 0.000 2.017 280 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 280 L C 2.820 179.652 176.870 -0.063 0.000 1.073 280 L CA 1.398 56.229 54.840 -0.014 0.000 0.745 280 L CB -0.697 41.392 42.059 0.049 0.000 0.894 280 L HN 0.254 nan 8.230 nan 0.000 0.432 281 A N 0.266 123.044 122.820 -0.070 0.000 1.877 281 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 281 A C 2.063 179.584 177.584 -0.105 0.000 1.186 281 A CA 1.998 53.981 52.037 -0.089 0.000 0.620 281 A CB -0.627 18.328 19.000 -0.075 0.000 0.822 281 A HN 0.452 nan 8.150 nan 0.000 0.443 282 N N 0.202 118.833 118.700 -0.115 0.000 2.120 282 N HA -0.123 4.617 4.740 -0.000 0.000 0.188 282 N C 1.720 177.173 175.510 -0.094 0.000 1.024 282 N CA 1.618 54.599 53.050 -0.116 0.000 0.852 282 N CB -0.659 37.732 38.487 -0.160 0.000 1.003 282 N HN 0.276 nan 8.380 nan 0.000 0.424 283 V N 1.712 121.572 119.914 -0.091 0.000 2.343 283 V HA -0.157 3.963 4.120 -0.000 0.000 0.247 283 V C 2.450 178.479 176.094 -0.109 0.000 1.051 283 V CA 1.129 63.400 62.300 -0.048 0.000 1.036 283 V CB -0.519 31.307 31.823 0.005 0.000 0.654 283 V HN 0.216 nan 8.190 nan 0.000 0.451 284 L N 0.101 121.217 121.223 -0.179 0.000 2.083 284 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 284 L C 2.766 179.503 176.870 -0.220 0.000 1.083 284 L CA 1.891 56.538 54.840 -0.322 0.000 0.752 284 L CB -0.544 41.314 42.059 -0.334 0.000 0.899 284 L HN 0.475 nan 8.230 nan 0.000 0.433 285 S N 0.001 115.621 115.700 -0.133 0.000 2.348 285 S HA -0.279 4.191 4.470 -0.000 0.000 0.221 285 S C 2.156 176.725 174.600 -0.051 0.000 1.033 285 S CA 1.698 59.849 58.200 -0.082 0.000 1.010 285 S CB -0.213 62.948 63.200 -0.065 0.000 0.891 285 S HN 0.328 nan 8.310 nan 0.000 0.442 286 K N 0.298 120.673 120.400 -0.042 0.000 2.103 286 K HA -0.062 4.258 4.320 -0.000 0.000 0.207 286 K C 2.152 178.757 176.600 0.008 0.000 1.048 286 K CA 1.577 57.858 56.287 -0.010 0.000 0.930 286 K CB -0.284 32.217 32.500 0.002 0.000 0.716 286 K HN 0.484 nan 8.250 nan 0.000 0.444 287 L N 0.572 121.791 121.223 -0.007 0.000 2.209 287 L HA -0.072 4.268 4.340 -0.000 0.000 0.207 287 L C 2.255 179.188 176.870 0.105 0.000 1.094 287 L CA 0.408 55.284 54.840 0.060 0.000 0.790 287 L CB -0.160 41.948 42.059 0.081 0.000 0.932 287 L HN 0.158 nan 8.230 nan 0.000 0.447 288 L N -0.254 120.995 121.223 0.044 0.000 2.275 288 L HA -0.107 4.233 4.340 -0.000 0.000 0.215 288 L C 2.690 179.607 176.870 0.078 0.000 1.119 288 L CA 0.705 55.602 54.840 0.096 0.000 0.790 288 L CB -0.541 41.544 42.059 0.043 0.000 0.919 288 L HN 0.213 nan 8.230 nan 0.000 0.443 289 A N -0.298 122.551 122.820 0.048 0.000 2.014 289 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 289 A C 2.144 179.757 177.584 0.049 0.000 1.163 289 A CA 1.036 53.096 52.037 0.039 0.000 0.652 289 A CB -0.176 18.838 19.000 0.023 0.000 0.808 289 A HN 0.398 nan 8.150 nan 0.000 0.449 290 E N -0.144 120.095 120.200 0.065 0.000 2.072 290 E HA -0.077 4.273 4.350 -0.000 0.000 0.190 290 E C 1.762 178.407 176.600 0.076 0.000 0.982 290 E CA 1.034 57.474 56.400 0.067 0.000 0.803 290 E CB -0.215 29.531 29.700 0.076 0.000 0.755 290 E HN 0.686 nan 8.360 nan 0.000 0.453 291 I N 1.063 121.697 120.570 0.107 0.000 2.226 291 I HA -0.319 3.851 4.170 -0.000 0.000 0.245 291 I C 2.740 178.905 176.117 0.079 0.000 1.100 291 I CA 1.218 62.589 61.300 0.119 0.000 1.374 291 I CB -0.278 37.830 38.000 0.180 0.000 1.057 291 I HN 0.168 nan 8.210 nan 0.000 0.413 292 Q N 0.893 120.735 119.800 0.070 0.000 2.084 292 Q HA -0.241 4.099 4.340 -0.000 0.000 0.202 292 Q C 2.377 178.386 176.000 0.016 0.000 0.978 292 Q CA 1.992 57.818 55.803 0.039 0.000 0.844 292 Q CB -0.097 28.664 28.738 0.039 0.000 0.898 292 Q HN 0.568 nan 8.270 nan 0.000 0.426 293 A N 0.943 123.776 122.820 0.022 0.000 1.865 293 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 293 A C 1.778 179.364 177.584 0.003 0.000 1.191 293 A CA 1.877 53.921 52.037 0.013 0.000 0.623 293 A CB -0.677 18.334 19.000 0.019 0.000 0.826 293 A HN 0.529 nan 8.150 nan 0.000 0.444 294 E N -0.468 119.737 120.200 0.009 0.000 2.005 294 E HA -0.030 4.320 4.350 -0.000 0.000 0.198 294 E C 0.160 176.736 176.600 -0.040 0.000 1.010 294 E CA 1.001 57.400 56.400 -0.003 0.000 0.825 294 E CB -0.249 29.460 29.700 0.016 0.000 0.769 294 E HN 0.727 nan 8.360 nan 0.000 0.456 295 E N 0.000 120.153 120.200 -0.078 0.000 2.725 295 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 295 E CA 0.000 56.276 56.400 -0.207 0.000 0.976 295 E CB 0.000 29.614 29.700 -0.143 0.000 0.812 295 E HN 0.000 nan 8.360 nan 0.000 0.440