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 3nrb_1_A DATA FIRST_RESID 3 DATA SEQUENCE KNNQYVLSLA CQDAPGIVSE VSTFLFNNGA NIVEAEQFND EDSSKFFXRV DATA SEQUENCE SVEIPVXXXN DFNSAFGKVV EKYNAEWWFR PRTDRKKVVI XVSKFDHCLG DATA SEQUENCE DLLYRHRLGE LDXEVVGIIS NHPREALSVS LVGDIPFHYL PVTPATKAAQ DATA SEQUENCE ESQIKNIVTQ SQADLIVLAR YXQILSDDLS AFLSGRCINI HHSFLPGFKG DATA SEQUENCE AKPYHQAHTR GVKLIGATAH FVTADLDEGP IIAQDVEHVS HRDSAEDLVR DATA SEQUENCE KGRDIERRVL SRAVLLFLED RLIVNGERTV VFAD 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.562 176.600 -0.063 0.000 0.988 3 K CA 0.000 56.256 56.287 -0.052 0.000 0.838 3 K CB 0.000 32.468 32.500 -0.053 0.000 1.064 4 N N 2.431 121.109 118.700 -0.036 0.000 2.165 4 N HA -0.333 4.404 4.740 -0.006 0.000 0.198 4 N C 1.405 176.937 175.510 0.037 0.000 0.999 4 N CA 2.799 55.841 53.050 -0.014 0.000 0.893 4 N CB -0.997 37.499 38.487 0.015 0.000 1.025 4 N HN 0.916 nan 8.380 nan 0.000 0.456 5 N N -1.716 117.023 118.700 0.065 0.000 2.205 5 N HA 0.101 4.838 4.740 -0.006 0.000 0.201 5 N C -0.222 175.424 175.510 0.227 0.000 1.128 5 N CA -0.112 53.049 53.050 0.186 0.000 0.867 5 N CB 0.227 38.777 38.487 0.105 0.000 0.996 5 N HN 0.634 nan 8.380 nan 0.000 0.503 6 Q N 0.347 120.162 119.800 0.026 0.000 2.274 6 Q HA 0.323 4.659 4.340 -0.006 0.000 0.256 6 Q C -1.291 174.562 176.000 -0.246 0.000 0.927 6 Q CA -0.251 55.538 55.803 -0.023 0.000 0.939 6 Q CB 0.872 29.566 28.738 -0.074 0.000 1.201 6 Q HN 0.259 nan 8.270 nan 0.000 0.426 7 Y N 0.096 120.264 120.300 -0.220 0.000 2.553 7 Y HA 0.473 5.019 4.550 -0.005 0.000 0.347 7 Y C -0.508 175.220 175.900 -0.288 0.000 1.019 7 Y CA -0.936 56.907 58.100 -0.427 0.000 1.032 7 Y CB 1.724 39.632 38.460 -0.921 0.000 1.284 7 Y HN 0.232 nan 8.280 nan 0.000 0.466 8 V N 3.502 123.321 119.914 -0.158 0.000 2.487 8 V HA 0.428 4.545 4.120 -0.006 0.000 0.298 8 V C -1.154 174.984 176.094 0.074 0.000 1.028 8 V CA -0.728 61.556 62.300 -0.026 0.000 0.860 8 V CB 1.778 33.584 31.823 -0.029 0.000 0.991 8 V HN 0.530 nan 8.190 nan 0.000 0.427 9 L N 4.967 126.311 121.223 0.203 0.000 2.280 9 L HA 0.715 5.052 4.340 -0.006 0.000 0.287 9 L C 0.023 177.034 176.870 0.236 0.000 1.023 9 L CA 0.590 55.639 54.840 0.349 0.000 0.819 9 L CB 1.639 43.894 42.059 0.326 0.000 1.212 9 L HN 0.676 nan 8.230 nan 0.000 0.420 10 S N 6.048 121.933 115.700 0.308 0.000 2.472 10 S HA 0.804 5.271 4.470 -0.006 0.000 0.303 10 S C -0.912 173.796 174.600 0.181 0.000 1.099 10 S CA -0.544 57.768 58.200 0.188 0.000 1.077 10 S CB 1.682 65.003 63.200 0.202 0.000 1.031 10 S HN 0.667 nan 8.310 nan 0.000 0.487 11 L N 2.264 123.586 121.223 0.164 0.000 2.445 11 L HA 0.884 5.221 4.340 -0.006 0.000 0.262 11 L C -1.285 175.655 176.870 0.117 0.000 0.974 11 L CA -0.338 54.624 54.840 0.203 0.000 0.822 11 L CB 1.645 43.881 42.059 0.294 0.000 1.339 11 L HN 0.784 nan 8.230 nan 0.000 0.409 12 A N 3.558 126.393 122.820 0.025 0.000 2.393 12 A HA 0.907 5.223 4.320 -0.006 0.000 0.306 12 A C -0.715 176.778 177.584 -0.152 0.000 1.050 12 A CA -0.027 51.883 52.037 -0.212 0.000 0.724 12 A CB 1.100 19.985 19.000 -0.190 0.000 1.248 12 A HN 1.304 nan 8.150 nan 0.000 0.424 13 C N -1.147 118.017 119.300 -0.226 0.000 3.272 13 C HA 0.926 5.383 4.460 -0.006 0.000 0.363 13 C C -0.092 174.829 174.990 -0.115 0.000 1.514 13 C CA 0.217 59.178 59.018 -0.095 0.000 1.185 13 C CB 0.827 28.558 27.740 -0.015 0.000 1.716 13 C HN 1.860 nan 8.230 nan 0.000 0.440 14 Q N 0.377 120.150 119.800 -0.045 0.000 2.288 14 Q HA 0.517 4.854 4.340 -0.006 0.000 0.258 14 Q C -0.372 175.590 176.000 -0.063 0.000 0.957 14 Q CA 0.552 56.332 55.803 -0.039 0.000 0.919 14 Q CB 0.444 29.182 28.738 -0.000 0.000 1.185 14 Q HN 0.928 nan 8.270 nan 0.000 0.408 15 D N 0.843 121.201 120.400 -0.070 0.000 2.443 15 D HA 0.528 5.165 4.640 -0.006 0.000 0.239 15 D C -0.311 175.913 176.300 -0.127 0.000 1.136 15 D CA 1.371 55.293 54.000 -0.129 0.000 0.879 15 D CB 0.846 41.620 40.800 -0.044 0.000 1.195 15 D HN 0.902 nan 8.370 nan 0.000 0.443 16 A N 3.367 126.059 122.820 -0.213 0.000 2.610 16 A HA 0.525 4.842 4.320 -0.006 0.000 0.291 16 A C -2.224 175.267 177.584 -0.154 0.000 1.086 16 A CA -0.961 51.017 52.037 -0.097 0.000 0.677 16 A CB 1.104 20.150 19.000 0.076 0.000 1.278 16 A HN 0.473 nan 8.150 nan 0.000 0.414 17 P HA 0.062 nan 4.420 nan 0.000 0.226 17 P C 1.118 178.356 177.300 -0.104 0.000 1.153 17 P CA 1.637 64.685 63.100 -0.087 0.000 0.777 17 P CB 0.218 31.891 31.700 -0.045 0.000 0.794 18 G N -1.265 107.489 108.800 -0.077 0.000 3.126 18 G HA2 0.069 4.026 3.960 -0.006 0.000 0.224 18 G HA3 0.069 4.026 3.960 -0.006 0.000 0.224 18 G C 1.256 176.082 174.900 -0.123 0.000 1.142 18 G CA -0.185 44.887 45.100 -0.048 0.000 0.759 18 G HN 0.181 nan 8.290 nan 0.000 0.550 19 I N 0.615 120.947 120.570 -0.397 0.000 2.099 19 I HA -0.202 3.964 4.170 -0.006 0.000 0.239 19 I C 2.697 178.611 176.117 -0.338 0.000 1.066 19 I CA 0.932 61.837 61.300 -0.658 0.000 1.324 19 I CB -0.263 37.019 38.000 -1.197 0.000 1.037 19 I HN 0.021 nan 8.210 nan 0.000 0.401 20 V N -0.121 119.627 119.914 -0.277 0.000 2.343 20 V HA -0.312 3.805 4.120 -0.006 0.000 0.247 20 V C 2.597 178.681 176.094 -0.016 0.000 1.051 20 V CA 2.221 64.480 62.300 -0.069 0.000 1.036 20 V CB -0.745 31.076 31.823 -0.003 0.000 0.654 20 V HN 0.481 nan 8.190 nan 0.000 0.451 21 S N -0.561 115.116 115.700 -0.037 0.000 2.370 21 S HA -0.258 4.208 4.470 -0.006 0.000 0.226 21 S C 1.986 176.601 174.600 0.025 0.000 1.033 21 S CA 2.119 60.316 58.200 -0.006 0.000 1.011 21 S CB -0.219 62.971 63.200 -0.017 0.000 0.852 21 S HN 0.740 nan 8.310 nan 0.000 0.457 22 E N -0.238 119.973 120.200 0.018 0.000 2.112 22 E HA -0.030 4.316 4.350 -0.006 0.000 0.190 22 E C 2.193 178.848 176.600 0.091 0.000 0.979 22 E CA 1.068 57.497 56.400 0.048 0.000 0.814 22 E CB -0.092 29.636 29.700 0.048 0.000 0.762 22 E HN 0.384 nan 8.360 nan 0.000 0.460 23 V N 1.741 121.702 119.914 0.079 0.000 2.307 23 V HA -0.258 3.858 4.120 -0.006 0.000 0.245 23 V C 2.571 178.816 176.094 0.251 0.000 1.045 23 V CA 2.098 64.517 62.300 0.198 0.000 1.024 23 V CB -0.634 31.311 31.823 0.203 0.000 0.651 23 V HN 0.337 nan 8.190 nan 0.000 0.449 24 S N -0.485 115.319 115.700 0.173 0.000 2.399 24 S HA -0.211 4.256 4.470 -0.006 0.000 0.231 24 S C 1.901 176.620 174.600 0.198 0.000 1.022 24 S CA 1.885 60.187 58.200 0.170 0.000 0.983 24 S CB -0.775 62.490 63.200 0.108 0.000 0.803 24 S HN 0.579 nan 8.310 nan 0.000 0.480 25 T N 1.679 116.338 114.554 0.176 0.000 2.770 25 T HA 0.075 4.422 4.350 -0.006 0.000 0.263 25 T C 1.266 176.109 174.700 0.237 0.000 1.039 25 T CA 1.198 63.412 62.100 0.189 0.000 1.142 25 T CB -0.576 68.366 68.868 0.123 0.000 0.868 25 T HN 0.452 nan 8.240 nan 0.000 0.435 26 F N 2.015 122.020 119.950 0.091 0.000 2.065 26 F HA -0.108 4.415 4.527 -0.006 0.000 0.298 26 F C 1.937 177.778 175.800 0.068 0.000 1.112 26 F CA 1.313 59.346 58.000 0.056 0.000 1.212 26 F CB -0.554 38.469 39.000 0.039 0.000 0.975 26 F HN 0.031 nan 8.300 nan 0.000 0.476 27 L N -0.919 120.440 121.223 0.225 0.000 2.042 27 L HA -0.237 4.100 4.340 -0.006 0.000 0.210 27 L C 2.456 179.347 176.870 0.034 0.000 1.076 27 L CA 1.692 56.602 54.840 0.117 0.000 0.749 27 L CB -0.949 41.248 42.059 0.230 0.000 0.893 27 L HN 0.297 nan 8.230 nan 0.000 0.432 28 F N 1.271 121.211 119.950 -0.017 0.000 2.146 28 F HA -0.175 4.349 4.527 -0.006 0.000 0.298 28 F C 2.293 178.046 175.800 -0.079 0.000 1.096 28 F CA 1.482 59.466 58.000 -0.028 0.000 1.275 28 F CB -0.307 38.691 39.000 -0.003 0.000 1.008 28 F HN 0.078 nan 8.300 nan 0.000 0.480 29 N N 0.691 119.295 118.700 -0.161 0.000 2.443 29 N HA -0.146 4.591 4.740 -0.006 0.000 0.184 29 N C 0.587 175.869 175.510 -0.379 0.000 1.037 29 N CA 0.954 53.835 53.050 -0.281 0.000 0.896 29 N CB -0.548 37.857 38.487 -0.137 0.000 0.959 29 N HN 0.458 nan 8.380 nan 0.000 0.442 30 N N -0.426 118.025 118.700 -0.415 0.000 2.238 30 N HA 0.132 4.868 4.740 -0.006 0.000 0.222 30 N C 0.766 176.131 175.510 -0.241 0.000 1.133 30 N CA 0.418 53.256 53.050 -0.353 0.000 0.854 30 N CB 1.143 39.352 38.487 -0.463 0.000 1.041 30 N HN 0.239 nan 8.380 nan 0.000 0.510 31 G N 0.658 109.286 108.800 -0.287 0.000 2.195 31 G HA2 -0.289 3.667 3.960 -0.006 0.000 0.246 31 G HA3 -0.289 3.667 3.960 -0.006 0.000 0.246 31 G C 0.351 175.179 174.900 -0.119 0.000 0.984 31 G CA 0.075 45.045 45.100 -0.216 0.000 0.633 31 G HN 0.554 nan 8.290 nan 0.000 0.525 32 A N 0.014 122.791 122.820 -0.071 0.000 2.520 32 A HA 0.533 4.850 4.320 -0.006 0.000 0.245 32 A C 0.345 177.964 177.584 0.058 0.000 1.072 32 A CA 0.997 53.048 52.037 0.023 0.000 0.761 32 A CB 0.207 19.252 19.000 0.076 0.000 1.004 32 A HN 0.839 nan 8.150 nan 0.000 0.499 33 N N 1.281 120.020 118.700 0.065 0.000 2.405 33 N HA 0.492 5.228 4.740 -0.006 0.000 0.299 33 N C -0.885 174.677 175.510 0.086 0.000 1.075 33 N CA -0.472 52.628 53.050 0.083 0.000 0.884 33 N CB 0.770 39.296 38.487 0.065 0.000 1.194 33 N HN 0.505 nan 8.380 nan 0.000 0.491 34 I N 3.689 124.314 120.570 0.091 0.000 2.301 34 I HA 0.112 4.279 4.170 -0.006 0.000 0.292 34 I C 0.969 177.124 176.117 0.064 0.000 1.046 34 I CA -0.474 60.876 61.300 0.083 0.000 1.282 34 I CB 1.236 39.289 38.000 0.090 0.000 1.409 34 I HN 0.425 nan 8.210 nan 0.000 0.484 35 V N 4.884 124.830 119.914 0.054 0.000 2.535 35 V HA 0.017 4.134 4.120 -0.006 0.000 0.246 35 V C 0.733 176.848 176.094 0.036 0.000 1.045 35 V CA 1.194 63.518 62.300 0.040 0.000 1.058 35 V CB -0.275 31.567 31.823 0.032 0.000 0.689 35 V HN 0.789 nan 8.190 nan 0.000 0.461 36 E N -1.096 119.126 120.200 0.036 0.000 2.354 36 E HA 0.617 4.964 4.350 -0.006 0.000 0.283 36 E C -1.479 175.136 176.600 0.027 0.000 0.938 36 E CA -0.187 56.231 56.400 0.030 0.000 0.777 36 E CB 2.185 31.896 29.700 0.019 0.000 1.222 36 E HN 0.204 nan 8.360 nan 0.000 0.423 37 A N 3.663 126.503 122.820 0.033 0.000 2.486 37 A HA 0.703 5.019 4.320 -0.006 0.000 0.300 37 A C -1.317 176.293 177.584 0.042 0.000 1.048 37 A CA -0.555 51.500 52.037 0.031 0.000 0.696 37 A CB 1.935 20.972 19.000 0.061 0.000 1.278 37 A HN 0.608 nan 8.150 nan 0.000 0.405 38 E N 1.118 121.331 120.200 0.021 0.000 2.321 38 E HA 0.507 4.854 4.350 -0.006 0.000 0.278 38 E C -1.153 175.536 176.600 0.147 0.000 0.902 38 E CA -0.455 56.013 56.400 0.113 0.000 0.758 38 E CB 1.504 31.327 29.700 0.205 0.000 1.213 38 E HN 0.803 nan 8.360 nan 0.000 0.426 39 Q N 3.348 123.261 119.800 0.189 0.000 2.451 39 Q HA 0.570 4.906 4.340 -0.006 0.000 0.281 39 Q C -1.620 174.500 176.000 0.201 0.000 1.099 39 Q CA -0.980 54.886 55.803 0.104 0.000 0.806 39 Q CB 2.031 30.776 28.738 0.011 0.000 1.419 39 Q HN 0.469 nan 8.270 nan 0.000 0.427 40 F N 1.886 121.790 119.950 -0.078 0.000 2.579 40 F HA 0.486 5.010 4.527 -0.005 0.000 0.325 40 F C -1.890 173.914 175.800 0.008 0.000 1.162 40 F CA -0.792 57.201 58.000 -0.011 0.000 0.946 40 F CB 1.730 40.704 39.000 -0.043 0.000 1.211 40 F HN 0.664 nan 8.300 nan 0.000 0.447 41 N N 4.251 122.698 118.700 -0.422 0.000 2.420 41 N HA 0.168 4.905 4.740 -0.006 0.000 0.249 41 N C -1.429 173.612 175.510 -0.781 0.000 1.033 41 N CA -0.439 52.400 53.050 -0.352 0.000 0.944 41 N CB 0.764 39.229 38.487 -0.037 0.000 1.113 41 N HN 0.515 nan 8.380 nan 0.000 0.502 42 D N 1.886 121.852 120.400 -0.724 0.000 2.374 42 D HA 0.159 4.795 4.640 -0.006 0.000 0.240 42 D C 1.298 177.509 176.300 -0.148 0.000 1.229 42 D CA -0.098 53.585 54.000 -0.528 0.000 0.895 42 D CB 0.448 41.200 40.800 -0.080 0.000 1.046 42 D HN 0.582 nan 8.370 nan 0.000 0.498 43 E N 3.174 123.324 120.200 -0.083 0.000 2.273 43 E HA -0.234 4.112 4.350 -0.006 0.000 0.198 43 E C 1.278 177.887 176.600 0.016 0.000 1.002 43 E CA 1.612 58.004 56.400 -0.012 0.000 0.828 43 E CB -0.382 29.329 29.700 0.019 0.000 0.747 43 E HN 0.585 nan 8.360 nan 0.000 0.491 44 D N -0.392 120.032 120.400 0.040 0.000 2.183 44 D HA -0.047 4.590 4.640 -0.006 0.000 0.205 44 D C 1.980 178.308 176.300 0.046 0.000 0.962 44 D CA 1.760 55.790 54.000 0.050 0.000 0.849 44 D CB 0.260 41.101 40.800 0.069 0.000 0.978 44 D HN 0.556 nan 8.370 nan 0.000 0.488 45 S N -1.027 114.706 115.700 0.055 0.000 2.578 45 S HA 0.128 4.594 4.470 -0.006 0.000 0.231 45 S C 0.600 175.212 174.600 0.021 0.000 0.994 45 S CA -0.257 57.971 58.200 0.047 0.000 0.956 45 S CB 0.587 63.833 63.200 0.077 0.000 0.870 45 S HN -0.092 nan 8.310 nan 0.000 0.494 46 S N 1.425 117.130 115.700 0.007 0.000 3.486 46 S HA -0.160 4.306 4.470 -0.006 0.000 0.371 46 S C -0.068 174.517 174.600 -0.026 0.000 1.001 46 S CA 0.803 58.995 58.200 -0.013 0.000 1.164 46 S CB -1.337 61.856 63.200 -0.011 0.000 0.911 46 S HN 0.694 nan 8.310 nan 0.000 0.472 47 K N -0.106 120.275 120.400 -0.032 0.000 2.118 47 K HA 0.657 4.973 4.320 -0.006 0.000 0.254 47 K C -0.428 176.069 176.600 -0.172 0.000 0.961 47 K CA -0.578 55.627 56.287 -0.137 0.000 0.876 47 K CB 0.978 33.358 32.500 -0.200 0.000 1.077 47 K HN 0.196 nan 8.250 nan 0.000 0.440 48 F N 2.368 122.030 119.950 -0.479 0.000 2.495 48 F HA 0.517 5.041 4.527 -0.004 0.000 0.327 48 F C -1.301 174.217 175.800 -0.469 0.000 1.103 48 F CA -0.699 57.103 58.000 -0.329 0.000 0.949 48 F CB 0.726 39.574 39.000 -0.253 0.000 1.142 48 F HN 0.387 nan 8.300 nan 0.000 0.457 52 V N 2.733 122.615 119.914 -0.052 0.000 2.487 52 V HA 0.447 4.564 4.120 -0.006 0.000 0.298 52 V C -0.134 175.984 176.094 0.039 0.000 1.028 52 V CA -0.686 61.626 62.300 0.019 0.000 0.860 52 V CB 1.770 33.647 31.823 0.089 0.000 0.991 52 V HN 0.697 nan 8.190 nan 0.000 0.427 53 S N 4.033 119.748 115.700 0.025 0.000 2.438 53 S HA 0.742 5.208 4.470 -0.006 0.000 0.293 53 S C -0.452 174.184 174.600 0.060 0.000 1.141 53 S CA -0.454 57.764 58.200 0.031 0.000 1.080 53 S CB 0.963 64.166 63.200 0.006 0.000 0.978 53 S HN 0.972 nan 8.310 nan 0.000 0.479 54 V N 2.520 122.485 119.914 0.085 0.000 3.074 54 V HA 0.738 4.855 4.120 -0.006 0.000 0.314 54 V C -0.881 175.275 176.094 0.102 0.000 1.117 54 V CA -0.952 61.410 62.300 0.104 0.000 1.014 54 V CB 1.938 33.847 31.823 0.144 0.000 1.057 54 V HN 0.802 nan 8.190 nan 0.000 0.438 55 E N 2.385 122.638 120.200 0.088 0.000 2.133 55 E HA 0.701 5.048 4.350 -0.006 0.000 0.274 55 E C -1.130 175.515 176.600 0.075 0.000 0.930 55 E CA -0.350 56.100 56.400 0.084 0.000 0.770 55 E CB 2.699 32.432 29.700 0.055 0.000 1.104 55 E HN 0.753 nan 8.360 nan 0.000 0.403 56 I N 2.919 123.538 120.570 0.082 0.000 2.752 56 I HA 0.283 4.449 4.170 -0.006 0.000 0.295 56 I C -2.717 173.409 176.117 0.015 0.000 1.219 56 I CA -2.643 58.674 61.300 0.028 0.000 1.030 56 I CB 2.733 40.737 38.000 0.007 0.000 1.259 56 I HN 0.229 nan 8.210 nan 0.000 0.423 57 P HA 0.170 nan 4.420 nan 0.000 0.262 57 P C -0.041 177.253 177.300 -0.009 0.000 1.199 57 P CA 0.143 63.241 63.100 -0.005 0.000 0.763 57 P CB 0.350 32.035 31.700 -0.025 0.000 0.790 63 D N -0.014 120.494 120.400 0.180 0.000 2.371 63 D HA 0.012 4.649 4.640 -0.006 0.000 0.221 63 D C 1.516 177.927 176.300 0.186 0.000 0.986 63 D CA 0.816 54.908 54.000 0.152 0.000 0.899 63 D CB -0.517 40.345 40.800 0.104 0.000 0.902 63 D HN 0.299 nan 8.370 nan 0.000 0.530 64 F N 1.942 121.937 119.950 0.075 0.000 2.051 64 F HA -0.160 4.364 4.527 -0.005 0.000 0.296 64 F C 2.162 178.018 175.800 0.094 0.000 1.122 64 F CA 1.872 59.893 58.000 0.036 0.000 1.201 64 F CB -0.109 38.787 39.000 -0.173 0.000 0.978 64 F HN 0.046 nan 8.300 nan 0.000 0.472 65 N N 0.080 119.049 118.700 0.449 0.000 2.137 65 N HA -0.213 4.524 4.740 -0.006 0.000 0.190 65 N C 2.158 177.858 175.510 0.317 0.000 1.017 65 N CA 1.507 54.867 53.050 0.517 0.000 0.859 65 N CB -0.827 37.981 38.487 0.534 0.000 1.002 65 N HN 0.330 nan 8.380 nan 0.000 0.428 66 S N 0.335 116.150 115.700 0.192 0.000 2.343 66 S HA -0.022 4.445 4.470 -0.006 0.000 0.219 66 S C 1.993 176.598 174.600 0.009 0.000 1.033 66 S CA 1.314 59.582 58.200 0.112 0.000 1.014 66 S CB -0.259 63.001 63.200 0.098 0.000 0.915 66 S HN 0.460 nan 8.310 nan 0.000 0.435 67 A N 0.261 123.069 122.820 -0.020 0.000 1.898 67 A HA -0.016 4.301 4.320 -0.006 0.000 0.216 67 A C 1.966 179.314 177.584 -0.393 0.000 1.181 67 A CA 1.516 53.516 52.037 -0.062 0.000 0.620 67 A CB -0.932 18.158 19.000 0.149 0.000 0.819 67 A HN 0.607 nan 8.150 nan 0.000 0.442 68 F N 1.238 120.658 119.950 -0.883 0.000 2.146 68 F HA 0.007 4.531 4.527 -0.005 0.000 0.298 68 F C 2.321 177.510 175.800 -1.019 0.000 1.096 68 F CA 1.282 58.401 58.000 -1.467 0.000 1.275 68 F CB -0.758 37.209 39.000 -1.720 0.000 1.008 68 F HN 0.205 nan 8.300 nan 0.000 0.480 69 G N -0.018 108.399 108.800 -0.638 0.000 2.469 69 G HA2 -0.375 3.582 3.960 -0.006 0.000 0.219 69 G HA3 -0.375 3.582 3.960 -0.006 0.000 0.219 69 G C 1.822 176.500 174.900 -0.369 0.000 1.150 69 G CA 1.695 46.566 45.100 -0.382 0.000 0.763 69 G HN 0.566 nan 8.290 nan 0.000 0.561 70 K N 0.321 120.530 120.400 -0.319 0.000 2.032 70 K HA 0.072 4.388 4.320 -0.006 0.000 0.209 70 K C 2.587 178.960 176.600 -0.379 0.000 1.048 70 K CA 1.693 57.819 56.287 -0.268 0.000 0.927 70 K CB -1.132 31.259 32.500 -0.180 0.000 0.712 70 K HN 0.250 nan 8.250 nan 0.000 0.441 71 V N 1.138 120.711 119.914 -0.569 0.000 2.490 71 V HA -0.181 3.936 4.120 -0.006 0.000 0.250 71 V C 2.366 178.134 176.094 -0.543 0.000 1.061 71 V CA 1.991 63.953 62.300 -0.563 0.000 1.064 71 V CB 0.156 31.542 31.823 -0.727 0.000 0.670 71 V HN 0.643 nan 8.190 nan 0.000 0.461 72 V N -3.446 116.056 119.914 -0.687 0.000 3.578 72 V HA 0.132 4.249 4.120 -0.006 0.000 0.290 72 V C 1.929 177.862 176.094 -0.269 0.000 1.376 72 V CA 1.022 63.063 62.300 -0.432 0.000 1.083 72 V CB 0.355 31.777 31.823 -0.669 0.000 0.911 72 V HN 0.405 nan 8.190 nan 0.000 0.433 73 E N 3.053 123.085 120.200 -0.281 0.000 2.086 73 E HA -0.359 3.988 4.350 -0.006 0.000 0.205 73 E C 2.162 178.647 176.600 -0.192 0.000 1.027 73 E CA 2.683 58.983 56.400 -0.165 0.000 0.830 73 E CB -0.647 28.959 29.700 -0.156 0.000 0.751 73 E HN 0.994 nan 8.360 nan 0.000 0.456 74 K N -1.385 118.813 120.400 -0.337 0.000 2.281 74 K HA -0.166 4.150 4.320 -0.006 0.000 0.203 74 K C 1.616 177.973 176.600 -0.405 0.000 1.046 74 K CA 1.918 57.955 56.287 -0.416 0.000 0.938 74 K CB -0.433 31.712 32.500 -0.593 0.000 0.737 74 K HN 0.469 nan 8.250 nan 0.000 0.458 75 Y N 1.210 121.427 120.300 -0.138 0.000 2.468 75 Y HA 0.201 4.748 4.550 -0.006 0.000 0.268 75 Y C -0.402 175.447 175.900 -0.085 0.000 1.177 75 Y CA -0.713 57.313 58.100 -0.123 0.000 1.265 75 Y CB -0.489 37.877 38.460 -0.156 0.000 1.103 75 Y HN 0.168 nan 8.280 nan 0.000 0.522 76 N N -0.395 118.328 118.700 0.039 0.000 2.710 76 N HA -0.218 4.519 4.740 -0.006 0.000 0.249 76 N C -0.048 175.503 175.510 0.069 0.000 1.059 76 N CA 0.200 53.271 53.050 0.036 0.000 0.720 76 N CB -0.829 37.667 38.487 0.015 0.000 0.983 76 N HN 0.358 nan 8.380 nan 0.000 0.544 77 A N 0.296 123.184 122.820 0.114 0.000 2.462 77 A HA 0.297 4.614 4.320 -0.006 0.000 0.243 77 A C 0.496 178.229 177.584 0.248 0.000 1.076 77 A CA 0.223 52.357 52.037 0.161 0.000 0.773 77 A CB 0.433 19.528 19.000 0.157 0.000 1.010 77 A HN 0.361 nan 8.150 nan 0.000 0.493 78 E N 0.079 120.388 120.200 0.182 0.000 2.212 78 E HA 0.586 4.933 4.350 -0.006 0.000 0.270 78 E C -0.856 175.907 176.600 0.272 0.000 0.956 78 E CA -0.226 56.254 56.400 0.132 0.000 0.825 78 E CB 1.538 31.211 29.700 -0.046 0.000 1.167 78 E HN 0.751 nan 8.360 nan 0.000 0.400 79 W N 1.475 122.777 121.300 0.002 0.000 3.146 79 W HA 0.559 5.216 4.660 -0.005 0.000 0.319 79 W C -2.264 174.320 176.519 0.108 0.000 1.258 79 W CA -0.788 56.582 57.345 0.043 0.000 1.189 79 W CB 0.593 30.227 29.460 0.289 0.000 1.412 79 W HN 0.348 nan 8.180 nan 0.000 0.567 80 W N 2.511 123.992 121.300 0.302 0.000 2.689 80 W HA 0.648 5.305 4.660 -0.005 0.000 0.340 80 W C -1.622 175.170 176.519 0.456 0.000 1.060 80 W CA -1.731 55.733 57.345 0.197 0.000 1.218 80 W CB 1.762 31.283 29.460 0.102 0.000 1.410 80 W HN 0.383 nan 8.180 nan 0.000 0.528 81 F N 4.528 124.745 119.950 0.445 0.000 2.902 81 F HA 0.460 4.984 4.527 -0.005 0.000 0.368 81 F C -0.488 175.442 175.800 0.217 0.000 1.202 81 F CA -0.837 57.339 58.000 0.293 0.000 1.109 81 F CB 0.518 39.668 39.000 0.250 0.000 1.418 81 F HN 0.292 nan 8.300 nan 0.000 0.527 82 R N 5.262 125.636 120.500 -0.210 0.000 2.686 82 R HA 0.607 4.944 4.340 -0.006 0.000 0.286 82 R C -3.143 172.873 176.300 -0.474 0.000 0.969 82 R CA -2.261 53.693 56.100 -0.244 0.000 0.898 82 R CB 1.783 31.977 30.300 -0.177 0.000 1.183 82 R HN 0.214 nan 8.270 nan 0.000 0.456 83 P HA 0.134 nan 4.420 nan 0.000 0.275 83 P C -0.120 176.880 177.300 -0.500 0.000 1.227 83 P CA -0.328 62.187 63.100 -0.974 0.000 0.781 83 P CB 0.956 32.112 31.700 -0.907 0.000 0.906 84 R N 0.759 121.005 120.500 -0.423 0.000 2.120 84 R HA -0.100 4.236 4.340 -0.006 0.000 0.234 84 R C 2.097 178.274 176.300 -0.204 0.000 1.123 84 R CA 1.643 57.595 56.100 -0.246 0.000 0.975 84 R CB -1.097 29.093 30.300 -0.184 0.000 0.866 84 R HN 0.509 nan 8.270 nan 0.000 0.446 85 T N 1.125 115.538 114.554 -0.236 0.000 2.656 85 T HA -0.203 4.143 4.350 -0.006 0.000 0.262 85 T C 0.326 174.938 174.700 -0.147 0.000 1.070 85 T CA 1.759 63.749 62.100 -0.182 0.000 1.160 85 T CB -0.431 68.309 68.868 -0.212 0.000 0.855 85 T HN 0.262 nan 8.240 nan 0.000 0.456 86 D N 1.474 121.770 120.400 -0.174 0.000 2.458 86 D HA 0.173 4.809 4.640 -0.006 0.000 0.243 86 D C 0.299 176.539 176.300 -0.100 0.000 1.146 86 D CA 0.464 54.386 54.000 -0.131 0.000 0.877 86 D CB 0.380 41.092 40.800 -0.147 0.000 1.176 86 D HN 0.301 nan 8.370 nan 0.000 0.461 87 R N 2.599 123.059 120.500 -0.067 0.000 2.246 87 R HA 0.200 4.536 4.340 -0.006 0.000 0.332 87 R C 0.225 176.504 176.300 -0.035 0.000 0.974 87 R CA -0.718 55.358 56.100 -0.040 0.000 0.837 87 R CB 1.343 31.633 30.300 -0.016 0.000 1.145 87 R HN 0.173 nan 8.270 nan 0.000 0.467 88 K N 2.883 123.266 120.400 -0.028 0.000 2.485 88 K HA -0.011 4.306 4.320 -0.006 0.000 0.277 88 K C -0.138 176.454 176.600 -0.013 0.000 0.990 88 K CA 0.511 56.793 56.287 -0.009 0.000 0.994 88 K CB 0.630 33.162 32.500 0.053 0.000 0.906 88 K HN 0.294 nan 8.250 nan 0.000 0.488 89 K N 1.790 122.179 120.400 -0.018 0.000 2.183 89 K HA 0.321 4.637 4.320 -0.006 0.000 0.274 89 K C -0.692 175.880 176.600 -0.046 0.000 1.009 89 K CA -0.588 55.681 56.287 -0.030 0.000 0.888 89 K CB 1.433 33.919 32.500 -0.025 0.000 1.078 89 K HN 0.204 nan 8.250 nan 0.000 0.459 90 V N 3.276 123.149 119.914 -0.069 0.000 2.638 90 V HA 0.285 4.402 4.120 -0.006 0.000 0.306 90 V C -0.532 175.506 176.094 -0.093 0.000 1.052 90 V CA -1.019 61.222 62.300 -0.099 0.000 0.885 90 V CB 1.988 33.737 31.823 -0.124 0.000 0.999 90 V HN 0.443 nan 8.190 nan 0.000 0.424 91 V N 6.206 126.061 119.914 -0.099 0.000 2.435 91 V HA 0.559 4.676 4.120 -0.006 0.000 0.290 91 V C -0.026 176.002 176.094 -0.111 0.000 1.030 91 V CA -0.217 62.028 62.300 -0.092 0.000 0.881 91 V CB 1.552 33.318 31.823 -0.095 0.000 0.983 91 V HN 0.685 nan 8.190 nan 0.000 0.445 95 S N 3.155 118.983 115.700 0.213 0.000 4.337 95 S HA 0.549 5.015 4.470 -0.006 0.000 0.207 95 S C 1.541 176.100 174.600 -0.068 0.000 1.031 95 S CA 0.299 58.604 58.200 0.176 0.000 1.792 95 S CB 0.596 63.843 63.200 0.079 0.000 0.767 95 S HN 1.222 nan 8.310 nan 0.000 0.736 96 K N 0.477 120.616 120.400 -0.435 0.000 2.305 96 K HA 0.268 4.585 4.320 -0.006 0.000 0.199 96 K C 0.121 176.316 176.600 -0.675 0.000 1.047 96 K CA 0.950 56.763 56.287 -0.790 0.000 0.976 96 K CB -0.636 31.147 32.500 -1.194 0.000 0.765 96 K HN 0.399 nan 8.250 nan 0.000 0.474 97 F N 2.181 122.120 119.950 -0.018 0.000 2.303 97 F HA 0.242 4.765 4.527 -0.006 0.000 0.368 97 F C 0.466 176.246 175.800 -0.033 0.000 1.105 97 F CA -1.870 56.164 58.000 0.057 0.000 1.153 97 F CB 1.358 40.444 39.000 0.143 0.000 1.362 97 F HN 0.289 nan 8.300 nan 0.000 0.511 98 D N 0.335 120.804 120.400 0.115 0.000 2.368 98 D HA -0.089 4.547 4.640 -0.006 0.000 0.218 98 D C 1.661 177.966 176.300 0.007 0.000 1.112 98 D CA 0.139 54.151 54.000 0.019 0.000 0.834 98 D CB -0.797 40.028 40.800 0.042 0.000 0.953 98 D HN 0.594 nan 8.370 nan 0.000 0.505 99 H N -0.706 118.423 119.070 0.097 0.000 2.387 99 H HA -0.079 4.473 4.556 -0.006 0.000 0.299 99 H C 1.325 176.703 175.328 0.084 0.000 1.090 99 H CA 1.106 57.202 56.048 0.080 0.000 1.332 99 H CB -0.941 28.863 29.762 0.070 0.000 1.386 99 H HN 0.196 nan 8.280 nan 0.000 0.516 100 C N 0.920 120.014 119.300 -0.343 0.000 2.476 100 C HA -0.060 4.397 4.460 -0.006 0.000 0.278 100 C C 3.031 177.999 174.990 -0.036 0.000 1.274 100 C CA 0.525 59.468 59.018 -0.125 0.000 1.713 100 C CB -1.146 26.482 27.740 -0.188 0.000 2.039 100 C HN 0.498 nan 8.230 nan 0.000 0.484 101 L N 1.968 123.163 121.223 -0.047 0.000 1.990 101 L HA -0.065 4.271 4.340 -0.006 0.000 0.213 101 L C 2.405 179.308 176.870 0.054 0.000 1.072 101 L CA 2.625 57.470 54.840 0.008 0.000 0.755 101 L CB -1.252 40.823 42.059 0.027 0.000 0.889 101 L HN 0.344 nan 8.230 nan 0.000 0.432 102 G N -1.519 107.329 108.800 0.080 0.000 2.422 102 G HA2 -0.352 3.605 3.960 -0.006 0.000 0.218 102 G HA3 -0.352 3.605 3.960 -0.006 0.000 0.218 102 G C 1.295 176.329 174.900 0.223 0.000 1.146 102 G CA 0.926 46.106 45.100 0.132 0.000 0.769 102 G HN 0.524 nan 8.290 nan 0.000 0.547 103 D N -0.004 120.527 120.400 0.220 0.000 2.123 103 D HA -0.067 4.569 4.640 -0.006 0.000 0.196 103 D C 2.583 178.957 176.300 0.124 0.000 0.992 103 D CA 0.704 54.894 54.000 0.316 0.000 0.833 103 D CB -0.116 40.822 40.800 0.229 0.000 0.954 103 D HN 0.322 nan 8.370 nan 0.000 0.455 104 L N -0.149 121.106 121.223 0.054 0.000 2.027 104 L HA -0.131 4.206 4.340 -0.006 0.000 0.206 104 L C 2.493 179.368 176.870 0.008 0.000 1.074 104 L CA 0.683 55.515 54.840 -0.014 0.000 0.745 104 L CB -0.398 41.644 42.059 -0.029 0.000 0.898 104 L HN 0.182 nan 8.230 nan 0.000 0.433 105 L N -1.080 120.184 121.223 0.069 0.000 2.056 105 L HA -0.235 4.102 4.340 -0.006 0.000 0.207 105 L C 2.771 179.730 176.870 0.147 0.000 1.078 105 L CA 1.379 56.292 54.840 0.121 0.000 0.749 105 L CB -0.816 41.314 42.059 0.118 0.000 0.901 105 L HN 0.342 nan 8.230 nan 0.000 0.433 106 Y N 0.712 121.054 120.300 0.069 0.000 2.145 106 Y HA -0.188 4.359 4.550 -0.005 0.000 0.286 106 Y C 2.614 178.543 175.900 0.049 0.000 1.145 106 Y CA 1.021 59.150 58.100 0.049 0.000 1.148 106 Y CB -0.642 37.838 38.460 0.034 0.000 0.981 106 Y HN -0.108 nan 8.280 nan 0.000 0.507 107 R N -0.684 119.390 120.500 -0.709 0.000 2.081 107 R HA -0.176 4.161 4.340 -0.006 0.000 0.235 107 R C 2.221 178.413 176.300 -0.180 0.000 1.131 107 R CA 1.536 57.279 56.100 -0.596 0.000 0.960 107 R CB -0.745 29.225 30.300 -0.550 0.000 0.856 107 R HN 0.497 nan 8.270 nan 0.000 0.436 108 H N 1.178 120.148 119.070 -0.168 0.000 2.289 108 H HA -0.087 4.466 4.556 -0.006 0.000 0.296 108 H C 1.933 177.228 175.328 -0.055 0.000 1.091 108 H CA 1.919 57.916 56.048 -0.084 0.000 1.274 108 H CB 0.036 29.768 29.762 -0.049 0.000 1.364 108 H HN -0.003 nan 8.280 nan 0.000 0.490 109 R N -0.398 120.038 120.500 -0.108 0.000 2.120 109 R HA -0.068 4.269 4.340 -0.006 0.000 0.234 109 R C 2.408 178.639 176.300 -0.115 0.000 1.123 109 R CA 1.357 57.369 56.100 -0.147 0.000 0.975 109 R CB -0.147 30.147 30.300 -0.011 0.000 0.866 109 R HN 0.371 nan 8.270 nan 0.000 0.446 110 L N -1.102 120.074 121.223 -0.079 0.000 2.395 110 L HA 0.074 4.411 4.340 -0.006 0.000 0.218 110 L C 1.335 178.161 176.870 -0.074 0.000 1.130 110 L CA 0.786 55.596 54.840 -0.050 0.000 0.826 110 L CB 0.059 42.105 42.059 -0.022 0.000 0.941 110 L HN 0.507 nan 8.230 nan 0.000 0.451 111 G N -0.155 108.581 108.800 -0.108 0.000 2.179 111 G HA2 -0.277 3.680 3.960 -0.006 0.000 0.220 111 G HA3 -0.277 3.680 3.960 -0.006 0.000 0.220 111 G C 0.776 175.643 174.900 -0.055 0.000 0.990 111 G CA 0.409 45.456 45.100 -0.089 0.000 0.646 111 G HN 0.409 nan 8.290 nan 0.000 0.517 112 E N -0.339 119.824 120.200 -0.062 0.000 2.107 112 E HA 0.138 4.485 4.350 -0.006 0.000 0.191 112 E C 0.880 177.465 176.600 -0.025 0.000 0.982 112 E CA 0.310 56.680 56.400 -0.050 0.000 0.809 112 E CB -0.055 29.593 29.700 -0.087 0.000 0.756 112 E HN 0.520 nan 8.360 nan 0.000 0.459 113 L N 2.410 123.633 121.223 0.000 0.000 2.301 113 L HA 0.333 4.670 4.340 -0.006 0.000 0.278 113 L C -0.385 176.558 176.870 0.123 0.000 1.022 113 L CA -0.832 54.034 54.840 0.043 0.000 0.854 113 L CB 1.232 43.310 42.059 0.031 0.000 1.226 113 L HN 0.031 nan 8.230 nan 0.000 0.429 117 V N 5.618 125.451 119.914 -0.136 0.000 2.356 117 V HA 0.053 4.170 4.120 -0.006 0.000 0.258 117 V C 1.481 177.548 176.094 -0.044 0.000 1.065 117 V CA 0.194 62.412 62.300 -0.136 0.000 0.935 117 V CB 0.515 32.218 31.823 -0.200 0.000 1.061 117 V HN 0.635 nan 8.190 nan 0.000 0.484 118 V N 2.076 121.972 119.914 -0.029 0.000 3.129 118 V HA 0.527 4.644 4.120 -0.006 0.000 0.259 118 V C 0.889 177.007 176.094 0.041 0.000 1.116 118 V CA 1.042 63.345 62.300 0.006 0.000 1.127 118 V CB -0.573 31.249 31.823 -0.001 0.000 0.742 118 V HN 0.910 nan 8.190 nan 0.000 0.474 119 G N -0.613 108.208 108.800 0.035 0.000 2.442 119 G HA2 0.572 4.528 3.960 -0.006 0.000 0.296 119 G HA3 0.572 4.528 3.960 -0.006 0.000 0.296 119 G C -1.732 173.197 174.900 0.048 0.000 1.564 119 G CA -0.772 44.385 45.100 0.095 0.000 0.828 119 G HN 0.159 nan 8.290 nan 0.000 0.571 120 I N 0.852 121.461 120.570 0.066 0.000 2.465 120 I HA 0.529 4.696 4.170 -0.006 0.000 0.291 120 I C -0.278 175.742 176.117 -0.162 0.000 1.014 120 I CA -0.801 60.490 61.300 -0.015 0.000 1.093 120 I CB 2.078 40.136 38.000 0.096 0.000 1.267 120 I HN 0.285 nan 8.210 nan 0.000 0.431 121 I N 4.569 125.017 120.570 -0.204 0.000 2.474 121 I HA 0.472 4.638 4.170 -0.006 0.000 0.294 121 I C -0.201 175.771 176.117 -0.241 0.000 1.005 121 I CA -0.317 60.817 61.300 -0.278 0.000 1.113 121 I CB 2.026 39.869 38.000 -0.261 0.000 1.289 121 I HN 0.463 nan 8.210 nan 0.000 0.436 122 S N 3.317 118.880 115.700 -0.228 0.000 2.549 122 S HA 0.315 4.782 4.470 -0.006 0.000 0.280 122 S C 0.320 175.045 174.600 0.208 0.000 1.109 122 S CA -0.825 57.424 58.200 0.082 0.000 0.905 122 S CB 1.236 64.554 63.200 0.197 0.000 1.081 122 S HN 0.742 nan 8.310 nan 0.000 0.477 123 N N 2.232 121.112 118.700 0.299 0.000 2.398 123 N HA 0.026 4.762 4.740 -0.006 0.000 0.188 123 N C -0.152 175.386 175.510 0.047 0.000 1.122 123 N CA 0.255 53.389 53.050 0.139 0.000 0.866 123 N CB -0.225 38.281 38.487 0.032 0.000 0.970 123 N HN 0.584 nan 8.380 nan 0.000 0.462 124 H N 0.311 119.569 119.070 0.313 0.000 2.731 124 H HA 0.432 4.985 4.556 -0.006 0.000 0.368 124 H C -2.372 172.969 175.328 0.021 0.000 1.168 124 H CA -1.539 54.621 56.048 0.187 0.000 1.181 124 H CB 2.464 32.256 29.762 0.051 0.000 1.743 124 H HN 0.057 nan 8.280 nan 0.000 0.547 125 P HA 0.128 nan 4.420 nan 0.000 0.276 125 P C 0.850 178.071 177.300 -0.133 0.000 1.261 125 P CA -0.406 62.352 63.100 -0.570 0.000 0.800 125 P CB 1.659 32.867 31.700 -0.819 0.000 1.066 126 R N 0.949 121.295 120.500 -0.256 0.000 2.105 126 R HA -0.205 4.131 4.340 -0.006 0.000 0.239 126 R C 2.332 178.430 176.300 -0.337 0.000 1.135 126 R CA 2.413 58.129 56.100 -0.640 0.000 0.967 126 R CB -0.988 28.761 30.300 -0.918 0.000 0.861 126 R HN 0.626 nan 8.270 nan 0.000 0.442 127 E N 0.079 120.136 120.200 -0.238 0.000 2.267 127 E HA -0.155 4.191 4.350 -0.006 0.000 0.197 127 E C 1.667 178.190 176.600 -0.127 0.000 0.998 127 E CA 1.364 57.667 56.400 -0.162 0.000 0.830 127 E CB -0.605 29.016 29.700 -0.131 0.000 0.751 127 E HN 0.669 nan 8.360 nan 0.000 0.491 128 A N -0.245 122.504 122.820 -0.118 0.000 2.119 128 A HA 0.349 4.665 4.320 -0.006 0.000 0.216 128 A C 1.383 178.913 177.584 -0.090 0.000 1.152 128 A CA 0.009 51.989 52.037 -0.095 0.000 0.708 128 A CB -0.096 18.857 19.000 -0.079 0.000 0.805 128 A HN 0.462 nan 8.150 nan 0.000 0.460 129 L N 0.311 121.485 121.223 -0.082 0.000 2.456 129 L HA 0.086 4.423 4.340 -0.006 0.000 0.272 129 L C 1.314 178.152 176.870 -0.052 0.000 1.189 129 L CA -0.374 54.433 54.840 -0.055 0.000 0.846 129 L CB 1.061 43.081 42.059 -0.065 0.000 1.111 129 L HN 0.163 nan 8.230 nan 0.000 0.475 130 S N 1.036 116.721 115.700 -0.024 0.000 2.486 130 S HA 0.009 4.475 4.470 -0.006 0.000 0.220 130 S C 0.434 175.033 174.600 -0.003 0.000 1.011 130 S CA -0.237 57.955 58.200 -0.013 0.000 0.921 130 S CB 0.304 63.507 63.200 0.006 0.000 0.785 130 S HN 0.535 nan 8.310 nan 0.000 0.517 131 V N 2.392 122.313 119.914 0.011 0.000 2.655 131 V HA 0.349 4.466 4.120 -0.006 0.000 0.300 131 V C 0.828 176.923 176.094 0.001 0.000 1.044 131 V CA 0.277 62.590 62.300 0.022 0.000 1.095 131 V CB 1.246 33.098 31.823 0.047 0.000 0.952 131 V HN 0.309 nan 8.190 nan 0.000 0.485 132 S N 3.650 119.354 115.700 0.007 0.000 2.577 132 S HA 0.300 4.767 4.470 -0.006 0.000 0.219 132 S C 0.809 175.413 174.600 0.007 0.000 0.962 132 S CA 0.011 58.208 58.200 -0.006 0.000 0.921 132 S CB -0.405 62.792 63.200 -0.005 0.000 0.789 132 S HN 0.777 nan 8.310 nan 0.000 0.497 133 L N 0.867 122.108 121.223 0.030 0.000 2.857 133 L HA 0.351 4.688 4.340 -0.006 0.000 0.249 133 L C 1.571 178.475 176.870 0.056 0.000 1.172 133 L CA -0.108 54.763 54.840 0.051 0.000 0.980 133 L CB 0.288 42.400 42.059 0.087 0.000 1.299 133 L HN 0.137 nan 8.230 nan 0.000 0.535 134 V N 0.455 120.390 119.914 0.035 0.000 2.343 134 V HA -0.131 3.985 4.120 -0.006 0.000 0.247 134 V C 1.945 178.064 176.094 0.041 0.000 1.051 134 V CA 1.754 64.082 62.300 0.047 0.000 1.036 134 V CB -1.079 30.755 31.823 0.017 0.000 0.654 134 V HN 0.710 nan 8.190 nan 0.000 0.451 135 G N 0.579 109.387 108.800 0.015 0.000 2.611 135 G HA2 -0.348 3.609 3.960 -0.006 0.000 0.301 135 G HA3 -0.348 3.609 3.960 -0.006 0.000 0.301 135 G C 0.294 175.202 174.900 0.014 0.000 1.233 135 G CA 0.475 45.584 45.100 0.015 0.000 0.993 135 G HN 0.423 nan 8.290 nan 0.000 0.553 136 D N 1.004 121.418 120.400 0.025 0.000 2.325 136 D HA 0.201 4.838 4.640 -0.006 0.000 0.225 136 D C 1.190 177.511 176.300 0.035 0.000 1.096 136 D CA 0.072 54.086 54.000 0.023 0.000 0.844 136 D CB 0.000 40.812 40.800 0.019 0.000 0.925 136 D HN 0.445 nan 8.370 nan 0.000 0.513 137 I N 2.431 123.032 120.570 0.052 0.000 2.598 137 I HA 0.017 4.183 4.170 -0.006 0.000 0.284 137 I C -1.947 174.208 176.117 0.064 0.000 1.140 137 I CA -1.464 59.872 61.300 0.060 0.000 1.420 137 I CB 0.264 38.308 38.000 0.073 0.000 1.387 137 I HN -0.339 nan 8.210 nan 0.000 0.553 138 P HA -0.025 nan 4.420 nan 0.000 0.264 138 P C -0.929 176.345 177.300 -0.044 0.000 1.193 138 P CA 0.255 63.332 63.100 -0.038 0.000 0.763 138 P CB 0.194 31.867 31.700 -0.045 0.000 0.810 139 F N 3.989 123.784 119.950 -0.259 0.000 2.477 139 F HA 0.344 4.867 4.527 -0.006 0.000 0.335 139 F C -0.165 175.490 175.800 -0.243 0.000 1.130 139 F CA -0.483 57.424 58.000 -0.155 0.000 0.948 139 F CB 1.036 40.002 39.000 -0.058 0.000 1.154 139 F HN 0.333 nan 8.300 nan 0.000 0.439 140 H N 6.594 125.378 119.070 -0.477 0.000 2.673 140 H HA 0.089 4.641 4.556 -0.006 0.000 0.293 140 H C -1.283 173.824 175.328 -0.367 0.000 1.065 140 H CA -0.606 55.281 56.048 -0.269 0.000 1.236 140 H CB 0.937 30.577 29.762 -0.202 0.000 1.389 140 H HN 0.599 nan 8.280 nan 0.000 0.481 141 Y N 4.833 125.072 120.300 -0.102 0.000 2.584 141 Y HA 0.150 4.696 4.550 -0.006 0.000 0.351 141 Y C -0.624 175.277 175.900 0.002 0.000 1.030 141 Y CA -0.769 57.338 58.100 0.012 0.000 1.332 141 Y CB 0.008 38.593 38.460 0.209 0.000 1.148 141 Y HN 0.491 nan 8.280 nan 0.000 0.528 142 L N 10.434 131.556 121.223 -0.169 0.000 2.435 142 L HA 0.344 4.680 4.340 -0.006 0.000 0.253 142 L C -2.265 174.423 176.870 -0.304 0.000 1.087 142 L CA -2.008 52.670 54.840 -0.270 0.000 0.950 142 L CB 0.786 42.758 42.059 -0.144 0.000 1.304 142 L HN 0.497 nan 8.230 nan 0.000 0.453 143 P HA 0.053 nan 4.420 nan 0.000 0.269 143 P C -0.635 176.556 177.300 -0.182 0.000 1.209 143 P CA 0.096 62.999 63.100 -0.330 0.000 0.776 143 P CB 2.532 34.001 31.700 -0.385 0.000 0.876 144 V N 2.222 122.068 119.914 -0.114 0.000 2.841 144 V HA 0.664 4.781 4.120 -0.006 0.000 0.310 144 V C -0.483 175.575 176.094 -0.060 0.000 1.090 144 V CA -0.227 62.028 62.300 -0.075 0.000 0.930 144 V CB 2.396 34.196 31.823 -0.039 0.000 1.014 144 V HN 0.914 nan 8.190 nan 0.000 0.425 145 T N 3.026 117.553 114.554 -0.045 0.000 2.907 145 T HA 0.624 4.971 4.350 -0.006 0.000 0.290 145 T C -2.345 172.340 174.700 -0.024 0.000 1.066 145 T CA -1.726 60.355 62.100 -0.032 0.000 1.012 145 T CB 1.745 70.597 68.868 -0.027 0.000 1.184 145 T HN 0.375 nan 8.240 nan 0.000 0.522 146 P HA -0.094 nan 4.420 nan 0.000 0.215 146 P C 1.700 178.991 177.300 -0.014 0.000 1.157 146 P CA 1.904 64.997 63.100 -0.012 0.000 0.874 146 P CB -0.338 31.357 31.700 -0.008 0.000 0.790 147 A N -0.803 122.007 122.820 -0.016 0.000 1.972 147 A HA -0.150 4.166 4.320 -0.006 0.000 0.219 147 A C 1.933 179.504 177.584 -0.022 0.000 1.169 147 A CA 2.313 54.340 52.037 -0.017 0.000 0.635 147 A CB -1.701 17.290 19.000 -0.016 0.000 0.810 147 A HN 0.374 nan 8.150 nan 0.000 0.446 148 T N -3.521 111.016 114.554 -0.028 0.000 3.134 148 T HA 0.241 4.588 4.350 -0.006 0.000 0.260 148 T C 1.300 175.977 174.700 -0.038 0.000 1.027 148 T CA 0.433 62.512 62.100 -0.036 0.000 0.913 148 T CB 0.264 69.104 68.868 -0.045 0.000 1.046 148 T HN 0.448 nan 8.240 nan 0.000 0.553 149 K N 1.457 121.840 120.400 -0.028 0.000 2.057 149 K HA -0.023 4.294 4.320 -0.006 0.000 0.207 149 K C 2.461 179.043 176.600 -0.031 0.000 1.049 149 K CA 1.351 57.624 56.287 -0.023 0.000 0.931 149 K CB -0.574 31.920 32.500 -0.011 0.000 0.714 149 K HN 0.416 nan 8.250 nan 0.000 0.440 150 A N 1.027 123.827 122.820 -0.033 0.000 1.902 150 A HA -0.105 4.212 4.320 -0.006 0.000 0.217 150 A C 2.307 179.856 177.584 -0.059 0.000 1.181 150 A CA 1.900 53.911 52.037 -0.042 0.000 0.623 150 A CB -0.707 18.272 19.000 -0.035 0.000 0.818 150 A HN 0.489 nan 8.150 nan 0.000 0.443 151 A N -1.173 121.614 122.820 -0.056 0.000 1.873 151 A HA -0.196 4.121 4.320 -0.006 0.000 0.215 151 A C 2.215 179.751 177.584 -0.080 0.000 1.186 151 A CA 1.694 53.693 52.037 -0.065 0.000 0.616 151 A CB -0.563 18.403 19.000 -0.056 0.000 0.823 151 A HN 0.551 nan 8.150 nan 0.000 0.442 152 Q N -0.063 119.693 119.800 -0.074 0.000 2.124 152 Q HA -0.220 4.116 4.340 -0.006 0.000 0.202 152 Q C 1.855 177.797 176.000 -0.097 0.000 0.977 152 Q CA 1.985 57.738 55.803 -0.083 0.000 0.850 152 Q CB -0.195 28.505 28.738 -0.064 0.000 0.901 152 Q HN 0.801 nan 8.270 nan 0.000 0.429 153 E N -0.305 119.841 120.200 -0.089 0.000 2.072 153 E HA -0.115 4.232 4.350 -0.006 0.000 0.191 153 E C 2.197 178.685 176.600 -0.188 0.000 0.985 153 E CA 1.103 57.431 56.400 -0.120 0.000 0.801 153 E CB -0.019 29.625 29.700 -0.093 0.000 0.750 153 E HN 0.225 nan 8.360 nan 0.000 0.452 154 S N 1.114 116.715 115.700 -0.165 0.000 2.374 154 S HA -0.234 4.232 4.470 -0.006 0.000 0.227 154 S C 1.951 176.438 174.600 -0.187 0.000 1.037 154 S CA 1.265 59.353 58.200 -0.186 0.000 1.024 154 S CB -0.193 62.928 63.200 -0.131 0.000 0.861 154 S HN 0.282 nan 8.310 nan 0.000 0.456 155 Q N 0.102 119.808 119.800 -0.156 0.000 2.124 155 Q HA -0.042 4.295 4.340 -0.006 0.000 0.202 155 Q C 2.098 177.977 176.000 -0.202 0.000 0.977 155 Q CA 1.186 56.895 55.803 -0.157 0.000 0.850 155 Q CB -0.297 28.360 28.738 -0.135 0.000 0.901 155 Q HN 0.542 nan 8.270 nan 0.000 0.429 156 I N 0.592 121.032 120.570 -0.217 0.000 2.252 156 I HA -0.281 3.885 4.170 -0.006 0.000 0.245 156 I C 2.027 177.997 176.117 -0.245 0.000 1.102 156 I CA 1.228 62.385 61.300 -0.238 0.000 1.385 156 I CB -0.105 37.758 38.000 -0.228 0.000 1.064 156 I HN 0.102 nan 8.210 nan 0.000 0.414 157 K N 0.524 120.704 120.400 -0.366 0.000 2.057 157 K HA -0.213 4.104 4.320 -0.006 0.000 0.207 157 K C 1.858 178.329 176.600 -0.215 0.000 1.049 157 K CA 1.838 57.780 56.287 -0.576 0.000 0.931 157 K CB -0.367 31.532 32.500 -1.002 0.000 0.714 157 K HN 0.218 nan 8.250 nan 0.000 0.440 158 N N 0.954 119.541 118.700 -0.189 0.000 2.021 158 N HA -0.208 4.528 4.740 -0.006 0.000 0.198 158 N C 1.654 177.110 175.510 -0.089 0.000 1.041 158 N CA 1.720 54.705 53.050 -0.109 0.000 0.862 158 N CB -0.095 38.322 38.487 -0.117 0.000 1.048 158 N HN 0.083 nan 8.380 nan 0.000 0.427 159 I N -0.515 119.961 120.570 -0.155 0.000 2.226 159 I HA -0.236 3.930 4.170 -0.006 0.000 0.245 159 I C 1.982 178.039 176.117 -0.100 0.000 1.100 159 I CA 0.683 61.865 61.300 -0.197 0.000 1.374 159 I CB -0.174 37.578 38.000 -0.413 0.000 1.057 159 I HN 0.084 nan 8.210 nan 0.000 0.413 160 V N 0.249 120.141 119.914 -0.037 0.000 2.307 160 V HA -0.258 3.858 4.120 -0.006 0.000 0.245 160 V C 2.481 178.617 176.094 0.069 0.000 1.045 160 V CA 2.421 64.747 62.300 0.042 0.000 1.024 160 V CB -0.952 30.976 31.823 0.176 0.000 0.651 160 V HN 0.454 nan 8.190 nan 0.000 0.449 161 T N -0.757 113.878 114.554 0.135 0.000 2.708 161 T HA -0.286 4.060 4.350 -0.006 0.000 0.266 161 T C 1.936 176.658 174.700 0.036 0.000 1.037 161 T CA 1.939 64.099 62.100 0.101 0.000 1.146 161 T CB -0.208 68.746 68.868 0.144 0.000 0.865 161 T HN 0.468 nan 8.240 nan 0.000 0.435 162 Q N 0.913 120.723 119.800 0.016 0.000 2.119 162 Q HA -0.082 4.255 4.340 -0.006 0.000 0.201 162 Q C 2.346 178.349 176.000 0.005 0.000 0.972 162 Q CA 1.519 57.325 55.803 0.005 0.000 0.847 162 Q CB -0.076 28.659 28.738 -0.005 0.000 0.903 162 Q HN 0.629 nan 8.270 nan 0.000 0.433 163 S N -0.501 115.197 115.700 -0.002 0.000 2.522 163 S HA -0.072 4.395 4.470 -0.006 0.000 0.227 163 S C 0.252 174.849 174.600 -0.004 0.000 0.986 163 S CA 0.371 58.571 58.200 -0.000 0.000 0.929 163 S CB -0.000 63.196 63.200 -0.007 0.000 0.769 163 S HN 0.455 nan 8.310 nan 0.000 0.529 164 Q N 0.350 120.147 119.800 -0.004 0.000 2.453 164 Q HA -0.188 4.149 4.340 -0.006 0.000 0.294 164 Q C 0.239 176.226 176.000 -0.021 0.000 1.295 164 Q CA 0.444 56.240 55.803 -0.011 0.000 0.853 164 Q CB -2.660 26.073 28.738 -0.009 0.000 1.193 164 Q HN 0.850 nan 8.270 nan 0.000 0.461 165 A N 0.711 123.516 122.820 -0.026 0.000 2.567 165 A HA -0.018 4.299 4.320 -0.006 0.000 0.240 165 A C 1.002 178.562 177.584 -0.041 0.000 1.053 165 A CA 0.514 52.527 52.037 -0.040 0.000 0.755 165 A CB 0.282 19.250 19.000 -0.053 0.000 0.978 165 A HN 0.322 nan 8.150 nan 0.000 0.507 166 D N 0.227 120.611 120.400 -0.027 0.000 2.289 166 D HA 0.120 4.757 4.640 -0.006 0.000 0.207 166 D C 0.056 176.356 176.300 -0.000 0.000 0.966 166 D CA 0.998 55.006 54.000 0.012 0.000 0.868 166 D CB 0.195 41.023 40.800 0.047 0.000 0.943 166 D HN 0.400 nan 8.370 nan 0.000 0.514 167 L N 0.269 121.430 121.223 -0.104 0.000 2.505 167 L HA 0.382 4.719 4.340 -0.006 0.000 0.259 167 L C -1.966 174.777 176.870 -0.213 0.000 0.952 167 L CA -0.693 53.982 54.840 -0.274 0.000 0.840 167 L CB 2.218 43.954 42.059 -0.538 0.000 1.358 167 L HN -0.316 nan 8.230 nan 0.000 0.409 168 I N 4.928 125.372 120.570 -0.211 0.000 2.362 168 I HA 0.533 4.700 4.170 -0.006 0.000 0.289 168 I C -0.607 175.395 176.117 -0.190 0.000 0.994 168 I CA -0.490 60.713 61.300 -0.161 0.000 1.158 168 I CB 1.860 39.798 38.000 -0.103 0.000 1.315 168 I HN 0.259 nan 8.210 nan 0.000 0.451 169 V N 7.093 126.902 119.914 -0.176 0.000 2.370 169 V HA 0.382 4.499 4.120 -0.006 0.000 0.283 169 V C 0.078 176.099 176.094 -0.122 0.000 1.023 169 V CA -0.687 61.513 62.300 -0.166 0.000 0.857 169 V CB 1.442 33.170 31.823 -0.158 0.000 0.985 169 V HN 0.440 nan 8.190 nan 0.000 0.443 170 L N 4.781 125.943 121.223 -0.101 0.000 2.282 170 L HA 0.552 4.888 4.340 -0.006 0.000 0.287 170 L C 0.713 177.572 176.870 -0.018 0.000 1.075 170 L CA -0.244 54.576 54.840 -0.033 0.000 0.839 170 L CB 0.927 42.994 42.059 0.013 0.000 1.219 170 L HN 0.740 nan 8.230 nan 0.000 0.434 171 A N 4.839 127.654 122.820 -0.008 0.000 3.094 171 A HA 0.417 4.733 4.320 -0.006 0.000 0.288 171 A C 0.614 178.187 177.584 -0.019 0.000 1.519 171 A CA -0.442 51.574 52.037 -0.035 0.000 1.227 171 A CB -0.249 18.720 19.000 -0.051 0.000 1.175 171 A HN 0.706 nan 8.150 nan 0.000 0.568 172 R N -0.975 119.522 120.500 -0.004 0.000 3.532 172 R HA -0.195 4.142 4.340 -0.006 0.000 0.284 172 R C -0.359 176.004 176.300 0.106 0.000 1.140 172 R CA 0.671 56.771 56.100 0.000 0.000 0.768 172 R CB -2.870 27.395 30.300 -0.057 0.000 1.252 172 R HN 0.768 nan 8.270 nan 0.000 0.454 176 I N 2.591 123.165 120.570 0.005 0.000 2.775 176 I HA -0.048 4.118 4.170 -0.006 0.000 0.290 176 I C 0.455 176.624 176.117 0.087 0.000 1.203 176 I CA 0.308 61.641 61.300 0.055 0.000 1.433 176 I CB 0.264 38.288 38.000 0.040 0.000 1.354 176 I HN 0.312 nan 8.210 nan 0.000 0.579 177 L N 6.449 127.736 121.223 0.107 0.000 2.331 177 L HA 0.187 4.523 4.340 -0.006 0.000 0.278 177 L C 0.842 177.753 176.870 0.069 0.000 1.106 177 L CA -0.376 54.527 54.840 0.105 0.000 0.824 177 L CB 1.019 43.147 42.059 0.114 0.000 1.142 177 L HN 0.728 nan 8.230 nan 0.000 0.443 178 S N 0.955 116.687 115.700 0.053 0.000 2.576 178 S HA -0.013 4.453 4.470 -0.006 0.000 0.272 178 S C 0.770 175.397 174.600 0.045 0.000 1.352 178 S CA -0.596 57.626 58.200 0.038 0.000 1.021 178 S CB 0.902 64.115 63.200 0.021 0.000 0.887 178 S HN 0.605 nan 8.310 nan 0.000 0.542 179 D N 1.070 121.493 120.400 0.038 0.000 2.133 179 D HA -0.152 4.485 4.640 -0.006 0.000 0.195 179 D C 1.456 177.786 176.300 0.050 0.000 0.997 179 D CA 1.973 55.998 54.000 0.042 0.000 0.840 179 D CB -0.634 40.186 40.800 0.032 0.000 0.947 179 D HN 0.898 nan 8.370 nan 0.000 0.452 180 D N -0.347 120.077 120.400 0.039 0.000 2.097 180 D HA -0.148 4.489 4.640 -0.006 0.000 0.195 180 D C 1.981 178.323 176.300 0.069 0.000 0.989 180 D CA 0.521 54.547 54.000 0.043 0.000 0.827 180 D CB -0.073 40.734 40.800 0.013 0.000 0.966 180 D HN 0.001 nan 8.370 nan 0.000 0.456 181 L N 0.238 121.489 121.223 0.047 0.000 2.141 181 L HA -0.034 4.303 4.340 -0.006 0.000 0.209 181 L C 2.128 179.086 176.870 0.146 0.000 1.094 181 L CA 1.562 56.444 54.840 0.070 0.000 0.763 181 L CB -0.715 41.358 42.059 0.022 0.000 0.908 181 L HN 0.009 nan 8.230 nan 0.000 0.437 182 S N -0.070 115.696 115.700 0.109 0.000 2.368 182 S HA -0.106 4.361 4.470 -0.006 0.000 0.224 182 S C 2.130 176.796 174.600 0.109 0.000 1.029 182 S CA 1.008 59.273 58.200 0.107 0.000 0.988 182 S CB -0.684 62.568 63.200 0.087 0.000 0.838 182 S HN 0.623 nan 8.310 nan 0.000 0.462 183 A N 1.377 124.261 122.820 0.106 0.000 1.877 183 A HA -0.069 4.248 4.320 -0.006 0.000 0.216 183 A C 1.918 179.572 177.584 0.117 0.000 1.186 183 A CA 1.489 53.583 52.037 0.093 0.000 0.620 183 A CB -0.970 18.079 19.000 0.081 0.000 0.822 183 A HN 0.491 nan 8.150 nan 0.000 0.443 184 F N 0.431 120.384 119.950 0.006 0.000 2.161 184 F HA -0.132 4.392 4.527 -0.005 0.000 0.300 184 F C 1.741 177.540 175.800 -0.002 0.000 1.089 184 F CA 1.745 59.743 58.000 -0.002 0.000 1.282 184 F CB -0.112 38.880 39.000 -0.013 0.000 1.010 184 F HN 0.132 nan 8.300 nan 0.000 0.485 185 L N -0.601 120.690 121.223 0.114 0.000 2.418 185 L HA -0.008 4.328 4.340 -0.006 0.000 0.218 185 L C 1.347 178.205 176.870 -0.020 0.000 1.125 185 L CA 0.092 54.942 54.840 0.017 0.000 0.835 185 L CB -0.655 41.470 42.059 0.109 0.000 0.953 185 L HN -0.033 nan 8.230 nan 0.000 0.454 186 S N 0.121 115.822 115.700 0.002 0.000 2.575 186 S HA 0.177 4.643 4.470 -0.006 0.000 0.295 186 S C 1.280 175.879 174.600 -0.003 0.000 1.267 186 S CA 0.825 59.037 58.200 0.020 0.000 1.074 186 S CB 0.212 63.423 63.200 0.019 0.000 0.829 186 S HN 0.649 nan 8.310 nan 0.000 0.497 187 G N 4.281 113.091 108.800 0.015 0.000 2.179 187 G HA2 -0.282 3.675 3.960 -0.006 0.000 0.260 187 G HA3 -0.282 3.675 3.960 -0.006 0.000 0.260 187 G C 0.347 175.274 174.900 0.045 0.000 0.977 187 G CA 0.542 45.620 45.100 -0.037 0.000 0.641 187 G HN 0.944 nan 8.290 nan 0.000 0.533 188 R N -1.491 119.057 120.500 0.080 0.000 2.615 188 R HA 0.562 4.899 4.340 -0.006 0.000 0.448 188 R C 0.008 176.303 176.300 -0.008 0.000 1.009 188 R CA 0.134 56.286 56.100 0.088 0.000 1.111 188 R CB -0.205 30.101 30.300 0.010 0.000 1.461 188 R HN 0.597 nan 8.270 nan 0.000 0.587 189 C N 1.565 120.919 119.300 0.090 0.000 2.482 189 C HA 0.631 5.087 4.460 -0.006 0.000 0.317 189 C C -0.655 174.322 174.990 -0.021 0.000 1.197 189 C CA -0.649 58.360 59.018 -0.015 0.000 1.432 189 C CB 0.837 28.579 27.740 0.004 0.000 2.062 189 C HN 0.585 nan 8.230 nan 0.000 0.471 190 I N 5.439 125.883 120.570 -0.210 0.000 2.378 190 I HA 0.344 4.510 4.170 -0.006 0.000 0.291 190 I C -0.253 175.693 176.117 -0.286 0.000 0.992 190 I CA -0.070 61.032 61.300 -0.330 0.000 1.154 190 I CB 1.448 39.198 38.000 -0.416 0.000 1.315 190 I HN 0.692 nan 8.210 nan 0.000 0.448 191 N N 5.431 123.886 118.700 -0.407 0.000 2.466 191 N HA 0.498 5.235 4.740 -0.006 0.000 0.294 191 N C -1.167 174.172 175.510 -0.286 0.000 1.129 191 N CA -0.494 52.346 53.050 -0.350 0.000 0.931 191 N CB 1.593 39.819 38.487 -0.434 0.000 1.193 191 N HN 0.454 nan 8.380 nan 0.000 0.500 192 I N 2.204 122.716 120.570 -0.096 0.000 2.328 192 I HA 0.273 4.440 4.170 -0.006 0.000 0.287 192 I C -1.021 175.174 176.117 0.130 0.000 1.012 192 I CA -0.536 60.770 61.300 0.009 0.000 1.195 192 I CB 0.164 38.164 38.000 -0.001 0.000 1.350 192 I HN 0.643 nan 8.210 nan 0.000 0.464 193 H N 6.549 125.701 119.070 0.137 0.000 2.467 193 H HA 0.443 4.995 4.556 -0.006 0.000 0.326 193 H C -0.081 175.386 175.328 0.232 0.000 1.094 193 H CA -0.456 55.735 56.048 0.238 0.000 1.253 193 H CB 0.743 30.649 29.762 0.240 0.000 1.439 193 H HN 0.570 nan 8.280 nan 0.000 0.479 194 H N 2.877 121.589 119.070 -0.597 0.000 2.713 194 H HA 0.303 4.856 4.556 -0.006 0.000 0.294 194 H C -0.802 174.148 175.328 -0.632 0.000 1.366 194 H CA -0.201 55.563 56.048 -0.473 0.000 1.139 194 H CB -1.094 28.443 29.762 -0.375 0.000 1.487 194 H HN 0.420 nan 8.280 nan 0.000 0.504 195 S N -0.578 114.945 115.700 -0.295 0.000 2.625 195 S HA 0.368 4.835 4.470 -0.006 0.000 0.271 195 S C -0.948 173.778 174.600 0.211 0.000 1.161 195 S CA -1.142 57.075 58.200 0.028 0.000 0.820 195 S CB 1.210 64.524 63.200 0.190 0.000 1.137 195 S HN 0.173 nan 8.310 nan 0.000 0.470 196 F N 2.357 122.387 119.950 0.134 0.000 2.468 196 F HA 0.449 4.973 4.527 -0.006 0.000 0.356 196 F C -0.060 175.765 175.800 0.042 0.000 1.167 196 F CA -0.851 57.200 58.000 0.085 0.000 1.135 196 F CB -0.350 38.682 39.000 0.053 0.000 1.197 196 F HN 0.496 nan 8.300 nan 0.000 0.569 197 L N 8.420 129.484 121.223 -0.264 0.000 2.439 197 L HA 0.173 4.509 4.340 -0.006 0.000 0.269 197 L C -1.033 175.688 176.870 -0.248 0.000 1.179 197 L CA -1.440 53.272 54.840 -0.214 0.000 0.828 197 L CB 0.587 42.500 42.059 -0.243 0.000 1.106 197 L HN 0.473 nan 8.230 nan 0.000 0.467 198 P HA 0.006 nan 4.420 nan 0.000 0.245 198 P C 0.587 177.820 177.300 -0.111 0.000 1.212 198 P CA 0.120 63.154 63.100 -0.109 0.000 0.774 198 P CB 0.132 31.780 31.700 -0.086 0.000 0.999 199 G N 0.475 109.211 108.800 -0.108 0.000 2.432 199 G HA2 0.152 4.109 3.960 -0.006 0.000 0.239 199 G HA3 0.152 4.109 3.960 -0.006 0.000 0.239 199 G C -0.294 174.467 174.900 -0.232 0.000 1.291 199 G CA -0.261 44.620 45.100 -0.366 0.000 0.863 199 G HN 0.033 nan 8.290 nan 0.000 0.560 200 F N -1.254 118.722 119.950 0.043 0.000 2.983 200 F HA -0.181 4.343 4.527 -0.005 0.000 0.288 200 F C 1.196 177.049 175.800 0.090 0.000 0.980 200 F CA 0.293 58.316 58.000 0.040 0.000 0.965 200 F CB -2.106 36.898 39.000 0.007 0.000 0.967 200 F HN 0.481 nan 8.300 nan 0.000 0.800 201 K N 0.602 121.073 120.400 0.119 0.000 2.414 201 K HA 0.430 4.746 4.320 -0.006 0.000 0.272 201 K C 1.153 177.811 176.600 0.096 0.000 0.993 201 K CA 0.602 56.893 56.287 0.007 0.000 0.964 201 K CB 0.331 32.797 32.500 -0.057 0.000 0.925 201 K HN 0.686 nan 8.250 nan 0.000 0.487 202 G N 0.630 109.490 108.800 0.099 0.000 2.482 202 G HA2 -0.084 3.873 3.960 -0.006 0.000 0.214 202 G HA3 -0.084 3.873 3.960 -0.006 0.000 0.214 202 G C -0.686 174.286 174.900 0.120 0.000 1.271 202 G CA -0.557 44.603 45.100 0.100 0.000 0.944 202 G HN 0.820 nan 8.290 nan 0.000 0.568 203 A N -0.017 122.848 122.820 0.073 0.000 2.483 203 A HA 0.578 4.895 4.320 -0.006 0.000 0.238 203 A C 1.146 178.733 177.584 0.006 0.000 1.070 203 A CA 1.407 53.474 52.037 0.049 0.000 0.770 203 A CB -0.360 18.660 19.000 0.032 0.000 1.008 203 A HN 1.782 nan 8.150 nan 0.000 0.497 204 K N 0.806 121.197 120.400 -0.015 0.000 3.490 204 K HA -0.149 4.168 4.320 -0.006 0.000 0.273 204 K C -1.976 174.567 176.600 -0.095 0.000 0.916 204 K CA 0.668 56.933 56.287 -0.037 0.000 0.718 204 K CB -0.990 31.466 32.500 -0.073 0.000 1.477 204 K HN 0.676 nan 8.250 nan 0.000 0.452 205 P HA -0.167 nan 4.420 nan 0.000 0.225 205 P C 0.731 177.742 177.300 -0.481 0.000 1.156 205 P CA 1.155 64.018 63.100 -0.395 0.000 0.787 205 P CB 0.077 31.441 31.700 -0.560 0.000 0.802 206 Y N -0.065 120.104 120.300 -0.218 0.000 2.263 206 Y HA -0.115 4.432 4.550 -0.006 0.000 0.292 206 Y C 2.683 178.455 175.900 -0.213 0.000 1.130 206 Y CA 1.245 59.225 58.100 -0.201 0.000 1.179 206 Y CB -1.630 36.743 38.460 -0.145 0.000 0.998 206 Y HN 0.103 nan 8.280 nan 0.000 0.532 207 H N -0.610 118.436 119.070 -0.039 0.000 2.387 207 H HA -0.126 4.426 4.556 -0.006 0.000 0.299 207 H C 2.025 177.299 175.328 -0.090 0.000 1.090 207 H CA 1.715 57.736 56.048 -0.045 0.000 1.332 207 H CB -0.204 29.536 29.762 -0.037 0.000 1.386 207 H HN 0.390 nan 8.280 nan 0.000 0.516 208 Q N -0.209 119.521 119.800 -0.117 0.000 2.079 208 Q HA -0.073 4.264 4.340 -0.006 0.000 0.200 208 Q C 2.574 178.175 176.000 -0.664 0.000 0.974 208 Q CA 1.094 56.725 55.803 -0.286 0.000 0.840 208 Q CB -0.063 28.511 28.738 -0.274 0.000 0.898 208 Q HN 0.519 nan 8.270 nan 0.000 0.430 209 A N 0.489 122.722 122.820 -0.979 0.000 1.902 209 A HA -0.251 4.065 4.320 -0.006 0.000 0.217 209 A C 1.778 179.217 177.584 -0.243 0.000 1.181 209 A CA 1.862 53.390 52.037 -0.849 0.000 0.623 209 A CB -0.821 17.873 19.000 -0.510 0.000 0.818 209 A HN 0.481 nan 8.150 nan 0.000 0.443 210 H N -0.043 118.897 119.070 -0.216 0.000 2.290 210 H HA -0.119 4.434 4.556 -0.006 0.000 0.298 210 H C 2.148 177.437 175.328 -0.065 0.000 1.087 210 H CA 2.610 58.588 56.048 -0.117 0.000 1.291 210 H CB -0.416 29.262 29.762 -0.140 0.000 1.369 210 H HN 0.374 nan 8.280 nan 0.000 0.492 211 T N 0.021 114.584 114.554 0.015 0.000 2.699 211 T HA -0.210 4.136 4.350 -0.006 0.000 0.268 211 T C 2.013 176.698 174.700 -0.025 0.000 1.036 211 T CA 1.778 63.886 62.100 0.013 0.000 1.147 211 T CB -0.278 68.632 68.868 0.069 0.000 0.862 211 T HN 0.209 nan 8.240 nan 0.000 0.446 212 R N 0.959 121.463 120.500 0.006 0.000 2.236 212 R HA 0.144 4.481 4.340 -0.006 0.000 0.208 212 R C 1.501 177.827 176.300 0.044 0.000 1.036 212 R CA 0.933 57.088 56.100 0.091 0.000 1.001 212 R CB -0.710 29.772 30.300 0.302 0.000 0.896 212 R HN 0.440 nan 8.270 nan 0.000 0.464 213 G N 0.511 109.288 108.800 -0.038 0.000 2.221 213 G HA2 -0.267 3.689 3.960 -0.006 0.000 0.265 213 G HA3 -0.267 3.689 3.960 -0.006 0.000 0.265 213 G C 0.174 175.086 174.900 0.020 0.000 1.041 213 G CA 0.313 45.382 45.100 -0.052 0.000 0.807 213 G HN 0.558 nan 8.290 nan 0.000 0.502 214 V N -2.867 117.094 119.914 0.077 0.000 3.032 214 V HA 0.437 4.554 4.120 -0.006 0.000 0.307 214 V C 1.184 177.314 176.094 0.060 0.000 1.097 214 V CA 0.447 62.808 62.300 0.102 0.000 1.191 214 V CB 0.942 32.884 31.823 0.199 0.000 0.964 214 V HN 0.140 nan 8.190 nan 0.000 0.494 215 K N 2.523 122.954 120.400 0.053 0.000 2.373 215 K HA 0.496 4.813 4.320 -0.006 0.000 0.202 215 K C -0.636 175.989 176.600 0.043 0.000 1.025 215 K CA 0.124 56.445 56.287 0.057 0.000 1.115 215 K CB 0.130 32.673 32.500 0.072 0.000 0.858 215 K HN 0.691 nan 8.250 nan 0.000 0.525 216 L N 0.793 122.020 121.223 0.007 0.000 2.445 216 L HA 0.510 4.847 4.340 -0.006 0.000 0.262 216 L C -0.349 176.543 176.870 0.036 0.000 0.974 216 L CA -0.818 53.995 54.840 -0.046 0.000 0.822 216 L CB 2.104 44.059 42.059 -0.173 0.000 1.339 216 L HN -0.038 nan 8.230 nan 0.000 0.409 217 I N -1.237 119.372 120.570 0.065 0.000 2.863 217 I HA 1.076 5.242 4.170 -0.006 0.000 0.311 217 I C 0.152 176.367 176.117 0.165 0.000 1.026 217 I CA -0.457 60.940 61.300 0.161 0.000 1.077 217 I CB 2.082 40.213 38.000 0.219 0.000 1.262 217 I HN 0.558 nan 8.210 nan 0.000 0.461 218 G N 1.522 110.471 108.800 0.249 0.000 2.687 218 G HA2 0.791 4.747 3.960 -0.006 0.000 0.291 218 G HA3 0.791 4.747 3.960 -0.006 0.000 0.291 218 G C -2.059 172.987 174.900 0.244 0.000 1.420 218 G CA -0.500 44.762 45.100 0.271 0.000 0.796 218 G HN 1.037 nan 8.290 nan 0.000 0.485 219 A N -0.732 122.211 122.820 0.205 0.000 2.498 219 A HA 0.910 5.227 4.320 -0.006 0.000 0.298 219 A C -0.643 177.001 177.584 0.100 0.000 1.075 219 A CA -0.593 51.533 52.037 0.149 0.000 0.714 219 A CB 1.954 21.046 19.000 0.152 0.000 1.299 219 A HN 0.970 nan 8.150 nan 0.000 0.407 220 T N 1.443 116.057 114.554 0.100 0.000 2.881 220 T HA 0.624 4.971 4.350 -0.006 0.000 0.291 220 T C -0.215 174.555 174.700 0.118 0.000 0.990 220 T CA 0.067 62.200 62.100 0.055 0.000 0.976 220 T CB 1.397 70.269 68.868 0.007 0.000 0.970 220 T HN 1.276 nan 8.240 nan 0.000 0.438 221 A N 3.717 126.560 122.820 0.038 0.000 2.328 221 A HA 0.753 5.069 4.320 -0.006 0.000 0.284 221 A C -0.191 177.387 177.584 -0.010 0.000 1.160 221 A CA -0.343 51.675 52.037 -0.032 0.000 0.818 221 A CB -0.171 18.779 19.000 -0.084 0.000 1.087 221 A HN 1.090 nan 8.150 nan 0.000 0.504 222 H N -0.733 118.265 119.070 -0.119 0.000 3.008 222 H HA 0.708 5.261 4.556 -0.006 0.000 0.354 222 H C -1.480 173.770 175.328 -0.131 0.000 1.252 222 H CA -1.142 54.835 56.048 -0.118 0.000 1.117 222 H CB 0.409 30.148 29.762 -0.038 0.000 1.857 222 H HN 0.340 nan 8.280 nan 0.000 0.547 223 F N 0.945 120.975 119.950 0.134 0.000 2.429 223 F HA 0.361 4.884 4.527 -0.006 0.000 0.348 223 F C 0.221 176.112 175.800 0.153 0.000 1.109 223 F CA -0.456 57.590 58.000 0.077 0.000 1.232 223 F CB 1.205 40.264 39.000 0.098 0.000 1.157 223 F HN 0.335 nan 8.300 nan 0.000 0.564 224 V N 2.677 122.751 119.914 0.267 0.000 2.498 224 V HA 0.401 4.518 4.120 -0.006 0.000 0.279 224 V C 0.177 176.377 176.094 0.177 0.000 1.048 224 V CA -0.359 62.062 62.300 0.200 0.000 0.967 224 V CB 1.230 33.117 31.823 0.108 0.000 0.988 224 V HN 0.920 nan 8.190 nan 0.000 0.473 225 T N 1.763 116.406 114.554 0.148 0.000 2.907 225 T HA 0.687 5.034 4.350 -0.006 0.000 0.290 225 T C 1.118 175.863 174.700 0.075 0.000 1.066 225 T CA -0.038 62.120 62.100 0.096 0.000 1.012 225 T CB 1.941 70.857 68.868 0.080 0.000 1.184 225 T HN 0.647 nan 8.240 nan 0.000 0.522 226 A N 1.259 124.113 122.820 0.056 0.000 1.884 226 A HA -0.050 4.266 4.320 -0.006 0.000 0.219 226 A C 0.978 178.587 177.584 0.042 0.000 1.197 226 A CA 1.592 53.658 52.037 0.048 0.000 0.637 226 A CB -1.370 17.652 19.000 0.037 0.000 0.827 226 A HN 0.937 nan 8.150 nan 0.000 0.450 227 D N -1.738 118.683 120.400 0.035 0.000 2.300 227 D HA 0.234 4.870 4.640 -0.006 0.000 0.235 227 D C 1.539 177.851 176.300 0.019 0.000 1.338 227 D CA 0.690 54.704 54.000 0.023 0.000 0.903 227 D CB -0.000 40.810 40.800 0.016 0.000 1.180 227 D HN 0.328 nan 8.370 nan 0.000 0.485 228 L N -0.544 120.683 121.223 0.008 0.000 2.162 228 L HA 0.096 4.432 4.340 -0.006 0.000 0.205 228 L C 1.552 178.411 176.870 -0.019 0.000 1.086 228 L CA 1.813 56.652 54.840 -0.001 0.000 0.778 228 L CB -1.993 40.065 42.059 -0.002 0.000 0.928 228 L HN 0.658 nan 8.230 nan 0.000 0.446 229 D N 0.312 120.700 120.400 -0.021 0.000 2.795 229 D HA 0.032 4.668 4.640 -0.006 0.000 0.221 229 D C 1.101 177.365 176.300 -0.060 0.000 1.108 229 D CA 0.383 54.359 54.000 -0.040 0.000 0.832 229 D CB -0.011 40.775 40.800 -0.023 0.000 1.183 229 D HN 0.682 nan 8.370 nan 0.000 0.503 230 E N 0.470 120.594 120.200 -0.127 0.000 2.153 230 E HA 0.241 4.587 4.350 -0.006 0.000 0.194 230 E C 1.473 177.951 176.600 -0.204 0.000 0.988 230 E CA 1.394 57.660 56.400 -0.223 0.000 0.811 230 E CB -0.240 29.219 29.700 -0.401 0.000 0.746 230 E HN 1.426 nan 8.360 nan 0.000 0.466 231 G N 0.972 109.705 108.800 -0.112 0.000 2.406 231 G HA2 -0.059 3.897 3.960 -0.006 0.000 0.680 231 G HA3 -0.059 3.897 3.960 -0.006 0.000 0.680 231 G C -3.043 171.892 174.900 0.058 0.000 1.338 231 G CA -1.129 43.997 45.100 0.043 0.000 0.941 231 G HN -0.170 nan 8.290 nan 0.000 0.633 232 P HA 0.319 nan 4.420 nan 0.000 0.263 232 P C 0.353 177.762 177.300 0.182 0.000 1.195 232 P CA 0.007 63.203 63.100 0.159 0.000 0.762 232 P CB 0.346 32.181 31.700 0.226 0.000 0.799 233 I N 4.259 124.870 120.570 0.069 0.000 2.496 233 I HA 0.074 4.240 4.170 -0.006 0.000 0.285 233 I C 1.735 177.871 176.117 0.033 0.000 1.080 233 I CA 0.048 61.369 61.300 0.035 0.000 1.404 233 I CB 0.606 38.572 38.000 -0.058 0.000 1.403 233 I HN 0.377 nan 8.210 nan 0.000 0.539 234 I N 4.810 125.378 120.570 -0.004 0.000 2.512 234 I HA 0.192 4.359 4.170 -0.006 0.000 0.247 234 I C 0.920 177.014 176.117 -0.038 0.000 1.094 234 I CA 0.517 61.792 61.300 -0.043 0.000 1.427 234 I CB 0.054 37.959 38.000 -0.159 0.000 1.149 234 I HN 0.659 nan 8.210 nan 0.000 0.438 235 A N 0.283 123.080 122.820 -0.039 0.000 2.589 235 A HA 0.743 5.060 4.320 -0.006 0.000 0.296 235 A C -1.262 176.312 177.584 -0.017 0.000 1.062 235 A CA -0.457 51.568 52.037 -0.021 0.000 0.686 235 A CB 1.685 20.677 19.000 -0.013 0.000 1.282 235 A HN 0.201 nan 8.150 nan 0.000 0.404 236 Q N 0.135 119.941 119.800 0.010 0.000 2.501 236 Q HA 0.673 5.010 4.340 -0.006 0.000 0.288 236 Q C -1.861 174.209 176.000 0.116 0.000 1.051 236 Q CA -0.856 54.970 55.803 0.038 0.000 0.788 236 Q CB 2.892 31.604 28.738 -0.043 0.000 1.469 236 Q HN 0.738 nan 8.270 nan 0.000 0.416 237 D N -0.220 120.280 120.400 0.166 0.000 2.639 237 D HA 0.610 5.246 4.640 -0.006 0.000 0.271 237 D C -1.820 174.584 176.300 0.173 0.000 1.254 237 D CA -0.364 53.726 54.000 0.149 0.000 0.810 237 D CB 2.331 43.189 40.800 0.097 0.000 1.351 237 D HN 0.375 nan 8.370 nan 0.000 0.427 238 V N -1.502 118.468 119.914 0.094 0.000 3.159 238 V HA 0.895 5.012 4.120 -0.006 0.000 0.308 238 V C -1.131 174.953 176.094 -0.016 0.000 1.190 238 V CA -0.735 61.591 62.300 0.042 0.000 1.037 238 V CB 2.238 34.029 31.823 -0.054 0.000 1.060 238 V HN 0.472 nan 8.190 nan 0.000 0.437 239 E N 0.387 120.565 120.200 -0.037 0.000 2.317 239 E HA 0.492 4.839 4.350 -0.006 0.000 0.270 239 E C -1.187 175.347 176.600 -0.110 0.000 0.885 239 E CA -0.658 55.711 56.400 -0.050 0.000 0.760 239 E CB 1.741 31.449 29.700 0.012 0.000 1.227 239 E HN 0.876 nan 8.360 nan 0.000 0.434 240 H N 0.641 119.713 119.070 0.004 0.000 2.764 240 H HA 0.260 4.813 4.556 -0.006 0.000 0.341 240 H C 0.407 175.727 175.328 -0.014 0.000 1.072 240 H CA 0.117 56.161 56.048 -0.006 0.000 1.444 240 H CB 0.774 30.529 29.762 -0.011 0.000 1.458 240 H HN 0.240 nan 8.280 nan 0.000 0.572 241 V N 0.146 120.114 119.914 0.091 0.000 3.167 241 V HA 0.761 4.877 4.120 -0.006 0.000 0.310 241 V C -0.073 176.030 176.094 0.014 0.000 1.207 241 V CA -0.867 61.450 62.300 0.029 0.000 1.059 241 V CB 1.969 33.798 31.823 0.011 0.000 1.079 241 V HN 0.836 nan 8.190 nan 0.000 0.446 242 S N -0.990 114.683 115.700 -0.045 0.000 2.720 242 S HA 0.471 4.938 4.470 -0.006 0.000 0.287 242 S C 0.911 175.440 174.600 -0.117 0.000 1.168 242 S CA 0.002 58.143 58.200 -0.099 0.000 0.832 242 S CB 1.231 64.284 63.200 -0.245 0.000 1.166 242 S HN 1.459 nan 8.310 nan 0.000 0.493 243 H N 0.782 119.844 119.070 -0.014 0.000 2.492 243 H HA -0.005 4.548 4.556 -0.006 0.000 0.296 243 H C 1.363 176.691 175.328 0.000 0.000 1.095 243 H CA 1.355 57.387 56.048 -0.026 0.000 1.281 243 H CB -0.341 29.405 29.762 -0.027 0.000 1.374 243 H HN 0.584 nan 8.280 nan 0.000 0.545 244 R N 0.728 121.015 120.500 -0.355 0.000 2.280 244 R HA 0.012 4.349 4.340 -0.006 0.000 0.207 244 R C -0.204 176.063 176.300 -0.056 0.000 1.043 244 R CA 0.391 56.396 56.100 -0.158 0.000 1.006 244 R CB 0.261 30.425 30.300 -0.225 0.000 0.885 244 R HN 0.368 nan 8.270 nan 0.000 0.467 245 D N 1.478 121.855 120.400 -0.039 0.000 2.313 245 D HA 0.051 4.688 4.640 -0.006 0.000 0.239 245 D C 0.192 176.542 176.300 0.083 0.000 1.142 245 D CA 0.085 54.078 54.000 -0.012 0.000 0.847 245 D CB 1.572 42.351 40.800 -0.035 0.000 1.082 245 D HN 0.099 nan 8.370 nan 0.000 0.480 246 S N 0.887 116.581 115.700 -0.011 0.000 2.606 246 S HA 0.265 4.731 4.470 -0.006 0.000 0.257 246 S C 1.539 175.983 174.600 -0.261 0.000 1.327 246 S CA -0.247 57.853 58.200 -0.166 0.000 0.984 246 S CB 1.295 64.373 63.200 -0.203 0.000 0.941 246 S HN 0.454 nan 8.310 nan 0.000 0.576 247 A N 0.571 123.048 122.820 -0.572 0.000 1.948 247 A HA -0.076 4.241 4.320 -0.006 0.000 0.220 247 A C 2.236 179.569 177.584 -0.418 0.000 1.177 247 A CA 1.909 53.609 52.037 -0.561 0.000 0.636 247 A CB -1.449 16.897 19.000 -1.090 0.000 0.815 247 A HN 0.848 nan 8.150 nan 0.000 0.449 248 E N -0.127 119.880 120.200 -0.322 0.000 2.106 248 E HA -0.152 4.195 4.350 -0.006 0.000 0.192 248 E C 1.760 178.229 176.600 -0.219 0.000 0.984 248 E CA 1.120 57.390 56.400 -0.217 0.000 0.806 248 E CB -0.558 29.058 29.700 -0.140 0.000 0.750 248 E HN 0.729 nan 8.360 nan 0.000 0.458 249 D N 0.241 120.523 120.400 -0.197 0.000 2.117 249 D HA -0.066 4.570 4.640 -0.006 0.000 0.197 249 D C 2.121 178.280 176.300 -0.236 0.000 0.987 249 D CA 0.870 54.765 54.000 -0.174 0.000 0.829 249 D CB -0.205 40.522 40.800 -0.122 0.000 0.961 249 D HN 0.281 nan 8.370 nan 0.000 0.460 250 L N 0.515 121.572 121.223 -0.277 0.000 2.027 250 L HA -0.134 4.202 4.340 -0.006 0.000 0.206 250 L C 2.656 179.023 176.870 -0.838 0.000 1.074 250 L CA 0.575 55.175 54.840 -0.400 0.000 0.745 250 L CB -0.603 41.311 42.059 -0.241 0.000 0.898 250 L HN -0.082 nan 8.230 nan 0.000 0.433 251 V N 0.343 119.778 119.914 -0.799 0.000 2.252 251 V HA -0.364 3.753 4.120 -0.006 0.000 0.249 251 V C 2.771 178.532 176.094 -0.555 0.000 1.056 251 V CA 2.387 64.207 62.300 -0.801 0.000 1.022 251 V CB -0.720 30.878 31.823 -0.375 0.000 0.641 251 V HN 0.508 nan 8.190 nan 0.000 0.445 252 R N 0.275 120.550 120.500 -0.374 0.000 2.070 252 R HA -0.190 4.146 4.340 -0.006 0.000 0.233 252 R C 2.374 178.525 176.300 -0.247 0.000 1.137 252 R CA 1.951 57.892 56.100 -0.266 0.000 0.945 252 R CB -0.274 29.915 30.300 -0.185 0.000 0.845 252 R HN 0.441 nan 8.270 nan 0.000 0.430 253 K N -0.607 119.650 120.400 -0.239 0.000 2.211 253 K HA -0.037 4.280 4.320 -0.006 0.000 0.203 253 K C 1.941 178.449 176.600 -0.153 0.000 1.050 253 K CA 1.132 57.321 56.287 -0.164 0.000 0.945 253 K CB -0.092 32.330 32.500 -0.131 0.000 0.732 253 K HN 0.446 nan 8.250 nan 0.000 0.451 254 G N 0.990 109.631 108.800 -0.264 0.000 2.484 254 G HA2 -0.195 3.761 3.960 -0.006 0.000 0.218 254 G HA3 -0.195 3.761 3.960 -0.006 0.000 0.218 254 G C 1.346 176.228 174.900 -0.030 0.000 1.130 254 G CA 0.092 45.127 45.100 -0.109 0.000 0.784 254 G HN 0.183 nan 8.290 nan 0.000 0.543 255 R N 0.306 120.697 120.500 -0.181 0.000 2.091 255 R HA -0.084 4.253 4.340 -0.006 0.000 0.238 255 R C 2.020 178.311 176.300 -0.015 0.000 1.136 255 R CA 1.479 57.436 56.100 -0.238 0.000 0.959 255 R CB -0.229 29.784 30.300 -0.479 0.000 0.856 255 R HN 0.198 nan 8.270 nan 0.000 0.437 256 D N 0.455 120.846 120.400 -0.015 0.000 2.144 256 D HA -0.114 4.523 4.640 -0.006 0.000 0.199 256 D C 1.878 178.222 176.300 0.072 0.000 0.984 256 D CA 1.082 55.104 54.000 0.037 0.000 0.834 256 D CB -0.037 40.773 40.800 0.016 0.000 0.955 256 D HN 0.251 nan 8.370 nan 0.000 0.465 257 I N 0.832 121.447 120.570 0.076 0.000 2.233 257 I HA -0.187 3.980 4.170 -0.006 0.000 0.243 257 I C 2.245 178.436 176.117 0.123 0.000 1.093 257 I CA 0.862 62.222 61.300 0.100 0.000 1.380 257 I CB -0.288 37.782 38.000 0.117 0.000 1.067 257 I HN -0.091 nan 8.210 nan 0.000 0.413 258 E N 0.983 121.277 120.200 0.158 0.000 2.070 258 E HA -0.254 4.093 4.350 -0.006 0.000 0.197 258 E C 2.346 179.033 176.600 0.145 0.000 1.004 258 E CA 1.321 57.825 56.400 0.173 0.000 0.805 258 E CB -0.142 29.712 29.700 0.257 0.000 0.744 258 E HN 0.387 nan 8.360 nan 0.000 0.451 259 R N 0.452 121.057 120.500 0.175 0.000 2.080 259 R HA -0.186 4.151 4.340 -0.006 0.000 0.236 259 R C 2.563 178.926 176.300 0.104 0.000 1.137 259 R CA 2.101 58.291 56.100 0.150 0.000 0.943 259 R CB -0.376 30.030 30.300 0.176 0.000 0.846 259 R HN 0.229 nan 8.270 nan 0.000 0.431 260 R N 0.058 120.617 120.500 0.098 0.000 2.153 260 R HA 0.014 4.351 4.340 -0.006 0.000 0.218 260 R C 1.957 178.292 176.300 0.058 0.000 1.072 260 R CA 1.071 57.218 56.100 0.077 0.000 0.990 260 R CB -0.492 29.853 30.300 0.076 0.000 0.889 260 R HN 0.003 nan 8.270 nan 0.000 0.452 261 V N 1.618 121.570 119.914 0.063 0.000 2.307 261 V HA -0.191 3.926 4.120 -0.006 0.000 0.245 261 V C 2.259 178.364 176.094 0.019 0.000 1.045 261 V CA 1.466 63.793 62.300 0.046 0.000 1.024 261 V CB -0.442 31.418 31.823 0.061 0.000 0.651 261 V HN 0.243 nan 8.190 nan 0.000 0.449 262 L N -0.084 121.150 121.223 0.018 0.000 2.056 262 L HA -0.087 4.250 4.340 -0.006 0.000 0.207 262 L C 2.486 179.342 176.870 -0.023 0.000 1.078 262 L CA 2.031 56.860 54.840 -0.018 0.000 0.749 262 L CB -0.639 41.407 42.059 -0.021 0.000 0.901 262 L HN 0.259 nan 8.230 nan 0.000 0.433 263 S N -0.671 115.029 115.700 0.000 0.000 2.383 263 S HA -0.170 4.297 4.470 -0.006 0.000 0.227 263 S C 2.071 176.667 174.600 -0.007 0.000 1.026 263 S CA 1.231 59.426 58.200 -0.009 0.000 0.981 263 S CB -0.335 62.865 63.200 -0.000 0.000 0.818 263 S HN 0.435 nan 8.310 nan 0.000 0.472 264 R N 1.155 121.658 120.500 0.005 0.000 2.075 264 R HA -0.034 4.303 4.340 -0.006 0.000 0.232 264 R C 2.365 178.668 176.300 0.005 0.000 1.126 264 R CA 1.238 57.344 56.100 0.009 0.000 0.963 264 R CB -0.420 29.890 30.300 0.017 0.000 0.858 264 R HN 0.379 nan 8.270 nan 0.000 0.435 265 A N 0.125 122.934 122.820 -0.018 0.000 1.902 265 A HA -0.101 4.216 4.320 -0.006 0.000 0.217 265 A C 2.211 179.785 177.584 -0.017 0.000 1.181 265 A CA 1.543 53.555 52.037 -0.042 0.000 0.623 265 A CB -0.453 18.482 19.000 -0.110 0.000 0.818 265 A HN 0.225 nan 8.150 nan 0.000 0.443 266 V N -0.295 119.601 119.914 -0.030 0.000 2.358 266 V HA -0.196 3.921 4.120 -0.006 0.000 0.246 266 V C 2.461 178.588 176.094 0.055 0.000 1.047 266 V CA 1.791 64.083 62.300 -0.014 0.000 1.035 266 V CB -0.749 31.039 31.823 -0.058 0.000 0.658 266 V HN 0.579 nan 8.190 nan 0.000 0.452 267 L N -0.131 121.113 121.223 0.034 0.000 2.046 267 L HA -0.129 4.208 4.340 -0.006 0.000 0.208 267 L C 2.203 179.117 176.870 0.073 0.000 1.077 267 L CA 1.813 56.679 54.840 0.043 0.000 0.747 267 L CB -0.727 41.345 42.059 0.022 0.000 0.896 267 L HN 0.203 nan 8.230 nan 0.000 0.432 268 L N -1.656 119.616 121.223 0.081 0.000 2.013 268 L HA -0.284 4.053 4.340 -0.006 0.000 0.212 268 L C 2.488 179.449 176.870 0.152 0.000 1.073 268 L CA 1.872 56.776 54.840 0.106 0.000 0.753 268 L CB -0.787 41.328 42.059 0.093 0.000 0.890 268 L HN 0.292 nan 8.230 nan 0.000 0.432 269 F N 0.432 120.400 119.950 0.030 0.000 2.102 269 F HA -0.217 4.307 4.527 -0.005 0.000 0.298 269 F C 2.293 178.100 175.800 0.012 0.000 1.105 269 F CA 1.449 59.481 58.000 0.054 0.000 1.239 269 F CB -0.131 38.882 39.000 0.023 0.000 0.991 269 F HN -0.129 nan 8.300 nan 0.000 0.474 270 L N -0.016 121.349 121.223 0.237 0.000 2.079 270 L HA -0.231 4.105 4.340 -0.006 0.000 0.210 270 L C 1.607 178.468 176.870 -0.015 0.000 1.081 270 L CA 1.697 56.601 54.840 0.107 0.000 0.752 270 L CB -0.752 41.358 42.059 0.086 0.000 0.896 270 L HN 0.226 nan 8.230 nan 0.000 0.433 271 E N -0.547 119.652 120.200 -0.002 0.000 2.403 271 E HA -0.007 4.339 4.350 -0.006 0.000 0.188 271 E C -0.632 175.958 176.600 -0.017 0.000 1.056 271 E CA -0.139 56.250 56.400 -0.018 0.000 0.892 271 E CB 0.080 29.788 29.700 0.012 0.000 1.049 271 E HN 0.260 nan 8.360 nan 0.000 0.465 272 D N 1.233 121.591 120.400 -0.070 0.000 2.697 272 D HA -0.195 4.441 4.640 -0.006 0.000 0.238 272 D C 0.172 176.576 176.300 0.174 0.000 1.152 272 D CA 0.661 54.666 54.000 0.007 0.000 0.666 272 D CB -0.954 39.868 40.800 0.036 0.000 1.037 272 D HN 0.308 nan 8.370 nan 0.000 0.423 273 R N -0.360 120.254 120.500 0.191 0.000 2.546 273 R HA 0.318 4.655 4.340 -0.006 0.000 0.320 273 R C 0.179 176.702 176.300 0.372 0.000 1.021 273 R CA -0.019 56.278 56.100 0.328 0.000 1.088 273 R CB 0.814 31.247 30.300 0.222 0.000 1.278 273 R HN 0.154 nan 8.270 nan 0.000 0.557 274 L N 1.218 122.642 121.223 0.334 0.000 2.410 274 L HA 0.584 4.920 4.340 -0.006 0.000 0.270 274 L C -0.756 176.299 176.870 0.309 0.000 0.983 274 L CA -0.734 54.279 54.840 0.287 0.000 0.822 274 L CB 2.450 44.742 42.059 0.389 0.000 1.285 274 L HN -0.049 nan 8.230 nan 0.000 0.409 275 I N 3.042 123.698 120.570 0.144 0.000 2.478 275 I HA 0.301 4.467 4.170 -0.006 0.000 0.287 275 I C -0.261 175.839 176.117 -0.029 0.000 1.042 275 I CA -0.859 60.485 61.300 0.073 0.000 1.067 275 I CB 2.483 40.529 38.000 0.077 0.000 1.233 275 I HN 0.190 nan 8.210 nan 0.000 0.431 276 V N 5.151 125.040 119.914 -0.042 0.000 2.585 276 V HA 0.048 4.165 4.120 -0.006 0.000 0.296 276 V C 0.211 176.293 176.094 -0.019 0.000 1.035 276 V CA 0.146 62.403 62.300 -0.072 0.000 1.084 276 V CB 0.907 32.620 31.823 -0.184 0.000 0.953 276 V HN 0.732 nan 8.190 nan 0.000 0.483 277 N N 3.918 122.599 118.700 -0.032 0.000 2.762 277 N HA 0.485 5.222 4.740 -0.006 0.000 0.252 277 N C 0.307 175.846 175.510 0.049 0.000 1.269 277 N CA 0.742 53.812 53.050 0.034 0.000 0.799 277 N CB 0.938 39.342 38.487 -0.139 0.000 1.173 277 N HN 0.910 nan 8.380 nan 0.000 0.516 278 G N 1.978 110.814 108.800 0.060 0.000 2.565 278 G HA2 -0.405 3.552 3.960 -0.006 0.000 0.295 278 G HA3 -0.405 3.552 3.960 -0.006 0.000 0.295 278 G C 0.679 175.595 174.900 0.026 0.000 1.165 278 G CA 0.774 45.900 45.100 0.043 0.000 0.977 278 G HN 0.780 nan 8.290 nan 0.000 0.546 279 E N 1.006 121.220 120.200 0.024 0.000 2.479 279 E HA 0.407 4.753 4.350 -0.006 0.000 0.193 279 E C 1.392 178.003 176.600 0.019 0.000 1.049 279 E CA 1.446 57.857 56.400 0.020 0.000 0.870 279 E CB -0.068 29.638 29.700 0.011 0.000 0.944 279 E HN 0.793 nan 8.360 nan 0.000 0.492 280 R N -0.762 119.745 120.500 0.012 0.000 2.943 280 R HA 0.690 5.027 4.340 -0.006 0.000 0.246 280 R C -0.263 176.028 176.300 -0.015 0.000 1.201 280 R CA -0.133 55.965 56.100 -0.004 0.000 1.056 280 R CB 1.666 31.951 30.300 -0.026 0.000 1.243 280 R HN 0.239 nan 8.270 nan 0.000 0.498 281 T N -2.337 112.191 114.554 -0.043 0.000 2.887 281 T HA 0.492 4.838 4.350 -0.006 0.000 0.288 281 T C -0.311 174.245 174.700 -0.240 0.000 1.021 281 T CA -0.769 61.290 62.100 -0.069 0.000 1.000 281 T CB 1.650 70.552 68.868 0.058 0.000 1.034 281 T HN 0.157 nan 8.240 nan 0.000 0.467 282 V N 2.693 122.381 119.914 -0.376 0.000 2.407 282 V HA 0.510 4.626 4.120 -0.006 0.000 0.278 282 V C -0.232 175.563 176.094 -0.498 0.000 1.037 282 V CA -0.638 61.301 62.300 -0.601 0.000 0.900 282 V CB 1.394 32.694 31.823 -0.872 0.000 0.983 282 V HN 0.859 nan 8.190 nan 0.000 0.459 283 V N 5.838 125.465 119.914 -0.479 0.000 2.376 283 V HA 0.441 4.558 4.120 -0.006 0.000 0.287 283 V C -0.314 175.594 176.094 -0.310 0.000 1.015 283 V CA -0.566 61.573 62.300 -0.268 0.000 0.834 283 V CB 1.060 32.804 31.823 -0.131 0.000 1.001 283 V HN 0.619 nan 8.190 nan 0.000 0.428 284 F N 2.456 122.393 119.950 -0.022 0.000 2.450 284 F HA 0.535 5.059 4.527 -0.006 0.000 0.339 284 F C 1.200 177.000 175.800 -0.001 0.000 1.146 284 F CA -0.128 57.867 58.000 -0.008 0.000 1.267 284 F CB 0.634 39.650 39.000 0.026 0.000 1.178 284 F HN 0.568 nan 8.300 nan 0.000 0.585 285 A N 2.432 125.380 122.820 0.213 0.000 2.548 285 A HA 0.260 4.577 4.320 -0.006 0.000 0.247 285 A C -0.045 177.599 177.584 0.100 0.000 1.067 285 A CA -0.170 51.935 52.037 0.113 0.000 0.757 285 A CB -0.593 18.467 19.000 0.099 0.000 0.996 285 A HN 0.710 nan 8.150 nan 0.000 0.504 286 D N 0.000 120.442 120.400 0.070 0.000 6.856 286 D HA 0.000 4.637 4.640 -0.006 0.000 0.175 286 D CA 0.000 54.033 54.000 0.056 0.000 0.868 286 D CB 0.000 40.831 40.800 0.053 0.000 0.688 286 D HN 0.000 nan 8.370 nan 0.000 0.683