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 1umf_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNTLGRFLRL TTFGESHGDV IGGVLDGMPS GIKIDYALLE NEMKRRQGGR DATA SEQUENCE NVFITPRKED DKVEITSGVF EDFSTGTPIG FLIHNQRARS KDYDNIKNLF DATA SEQUENCE RPSHADFTYF HKYGIRDFRG GGRSSARESA IRVAAGAFAK MLLREIGIVC DATA SEQUENCE ESGIIEIGGI KAKNYDFNHA LKSEIFALDE EQEEAQKTAI QNAIKNHDSI DATA SEQUENCE GGVALIRARS IKTNQKLPIG LGQGLYAKLD AKIAEAMMGL NGVKAVEIGK DATA SEQUENCE GVESSLLKGS EYNDLMDQKG FLSNRSGGVL GGMSNGEEII VRVHFKPTPS DATA SEQUENCE IFQPQRTIDI NGNECECLLK GRHDPCIAIR GSVVCESLLA LVLADMVLLN DATA SEQUENCE LTSKIEYLKT IYNEN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.333 176.300 0.056 0.000 1.140 1 M CA 0.000 55.328 55.300 0.047 0.000 0.988 1 M CB 0.000 32.623 32.600 0.038 0.000 1.302 2 N N 1.257 119.989 118.700 0.053 0.000 2.295 2 N HA 0.191 4.930 4.740 -0.002 0.000 0.221 2 N C -0.986 174.560 175.510 0.061 0.000 1.129 2 N CA -0.164 52.923 53.050 0.062 0.000 0.836 2 N CB 0.395 38.917 38.487 0.058 0.000 1.040 2 N HN 0.567 nan 8.380 nan 0.000 0.494 3 T N 1.215 115.801 114.554 0.055 0.000 2.848 3 T HA 0.438 4.787 4.350 -0.002 0.000 0.285 3 T C -1.043 173.692 174.700 0.058 0.000 0.995 3 T CA -0.620 61.514 62.100 0.056 0.000 0.970 3 T CB 1.916 70.813 68.868 0.049 0.000 0.976 3 T HN 0.149 nan 8.240 nan 0.000 0.441 4 L N 3.061 124.322 121.223 0.064 0.000 2.322 4 L HA 0.849 5.188 4.340 -0.002 0.000 0.281 4 L C 0.143 177.053 176.870 0.067 0.000 1.014 4 L CA 0.746 55.624 54.840 0.063 0.000 0.815 4 L CB 0.760 42.860 42.059 0.069 0.000 1.247 4 L HN 0.972 nan 8.230 nan 0.000 0.421 5 G N 3.509 112.345 108.800 0.060 0.000 2.587 5 G HA2 -0.081 3.878 3.960 -0.002 0.000 0.686 5 G HA3 -0.081 3.878 3.960 -0.002 0.000 0.686 5 G C -0.406 174.539 174.900 0.075 0.000 1.236 5 G CA -0.016 45.124 45.100 0.067 0.000 0.820 5 G HN 0.935 nan 8.290 nan 0.000 0.645 6 R N -0.015 120.532 120.500 0.078 0.000 2.102 6 R HA 0.527 4.866 4.340 -0.002 0.000 0.208 6 R C 2.039 178.515 176.300 0.294 0.000 1.131 6 R CA 1.616 57.776 56.100 0.100 0.000 1.054 6 R CB -0.273 30.005 30.300 -0.037 0.000 0.954 6 R HN 0.569 nan 8.270 nan 0.000 0.465 7 F N -0.963 119.007 119.950 0.032 0.000 2.399 7 F HA 0.248 4.774 4.527 -0.002 0.000 0.282 7 F C 0.243 176.060 175.800 0.029 0.000 1.027 7 F CA -0.726 57.292 58.000 0.030 0.000 1.333 7 F CB 0.357 39.376 39.000 0.032 0.000 1.132 7 F HN -0.056 nan 8.300 nan 0.000 0.590 8 L N 2.523 123.893 121.223 0.245 0.000 2.282 8 L HA 0.270 4.608 4.340 -0.002 0.000 0.287 8 L C -0.370 176.572 176.870 0.120 0.000 1.075 8 L CA 0.047 54.973 54.840 0.144 0.000 0.839 8 L CB 0.083 42.217 42.059 0.124 0.000 1.219 8 L HN -0.023 nan 8.230 nan 0.000 0.434 9 R N 5.201 125.761 120.500 0.100 0.000 2.310 9 R HA 0.476 4.815 4.340 -0.002 0.000 0.324 9 R C -1.146 175.199 176.300 0.075 0.000 0.955 9 R CA -1.026 55.126 56.100 0.086 0.000 0.830 9 R CB 1.597 31.946 30.300 0.080 0.000 1.154 9 R HN 0.467 nan 8.270 nan 0.000 0.458 10 L N 2.476 123.749 121.223 0.084 0.000 2.257 10 L HA 0.362 4.701 4.340 -0.002 0.000 0.290 10 L C -0.767 176.145 176.870 0.069 0.000 1.044 10 L CA 0.403 55.297 54.840 0.091 0.000 0.810 10 L CB 1.692 43.824 42.059 0.121 0.000 1.193 10 L HN 0.507 nan 8.230 nan 0.000 0.425 11 T N 3.511 118.091 114.554 0.043 0.000 2.807 11 T HA 0.459 4.808 4.350 -0.002 0.000 0.279 11 T C -0.239 174.485 174.700 0.040 0.000 0.993 11 T CA -0.359 61.768 62.100 0.045 0.000 0.970 11 T CB 1.378 70.272 68.868 0.043 0.000 0.950 11 T HN 0.717 nan 8.240 nan 0.000 0.441 12 T N 1.344 115.946 114.554 0.080 0.000 2.918 12 T HA 0.478 4.827 4.350 -0.002 0.000 0.286 12 T C 0.382 175.224 174.700 0.236 0.000 1.026 12 T CA -0.748 61.416 62.100 0.106 0.000 1.031 12 T CB 0.373 69.299 68.868 0.096 0.000 1.046 12 T HN 0.371 nan 8.240 nan 0.000 0.479 13 F N 2.581 122.496 119.950 -0.058 0.000 2.699 13 F HA 0.297 4.823 4.527 -0.002 0.000 0.298 13 F C 1.982 177.763 175.800 -0.031 0.000 1.154 13 F CA 0.486 58.453 58.000 -0.055 0.000 1.457 13 F CB -1.090 37.869 39.000 -0.068 0.000 1.106 13 F HN 0.992 nan 8.300 nan 0.000 0.585 14 G N 0.699 109.605 108.800 0.176 0.000 2.796 14 G HA2 -0.229 3.729 3.960 -0.002 0.000 0.226 14 G HA3 -0.229 3.729 3.960 -0.002 0.000 0.226 14 G C -0.264 174.698 174.900 0.104 0.000 1.381 14 G CA -0.469 44.699 45.100 0.115 0.000 0.867 14 G HN 0.298 nan 8.290 nan 0.000 0.552 15 E N -0.227 120.030 120.200 0.094 0.000 2.652 15 E HA 0.348 4.697 4.350 -0.002 0.000 0.255 15 E C 0.337 176.968 176.600 0.052 0.000 0.952 15 E CA 0.843 57.298 56.400 0.092 0.000 0.947 15 E CB 0.348 30.094 29.700 0.076 0.000 0.912 15 E HN 1.882 nan 8.360 nan 0.000 0.489 16 S N 1.992 117.741 115.700 0.082 0.000 2.542 16 S HA 0.277 4.746 4.470 -0.002 0.000 0.276 16 S C -0.429 174.208 174.600 0.062 0.000 1.148 16 S CA -1.052 57.127 58.200 -0.035 0.000 0.886 16 S CB 0.844 64.027 63.200 -0.027 0.000 1.109 16 S HN 0.664 nan 8.310 nan 0.000 0.458 17 H N 1.016 120.111 119.070 0.041 0.000 2.472 17 H HA 0.439 4.994 4.556 -0.002 0.000 0.287 17 H C 0.700 176.057 175.328 0.049 0.000 1.112 17 H CA -0.205 55.873 56.048 0.050 0.000 1.021 17 H CB -0.394 29.399 29.762 0.051 0.000 1.635 17 H HN 0.795 nan 8.280 nan 0.000 0.559 18 G N 0.742 109.555 108.800 0.021 0.000 2.557 18 G HA2 0.062 4.020 3.960 -0.002 0.000 0.302 18 G HA3 0.062 4.020 3.960 -0.002 0.000 0.302 18 G C 0.681 175.621 174.900 0.068 0.000 1.311 18 G CA -0.315 44.806 45.100 0.034 0.000 1.030 18 G HN 0.312 nan 8.290 nan 0.000 0.509 19 D N -1.592 118.852 120.400 0.073 0.000 2.363 19 D HA -0.031 4.607 4.640 -0.002 0.000 0.226 19 D C 0.221 176.593 176.300 0.119 0.000 1.020 19 D CA 0.316 54.371 54.000 0.092 0.000 0.892 19 D CB 0.277 41.130 40.800 0.088 0.000 0.900 19 D HN 0.032 nan 8.370 nan 0.000 0.531 20 V N 0.921 120.892 119.914 0.094 0.000 2.851 20 V HA 0.372 4.491 4.120 -0.002 0.000 0.307 20 V C -0.983 175.125 176.094 0.023 0.000 1.129 20 V CA -1.115 61.221 62.300 0.060 0.000 0.932 20 V CB 2.251 34.133 31.823 0.097 0.000 1.024 20 V HN 0.079 nan 8.190 nan 0.000 0.426 21 I N 2.663 123.205 120.570 -0.046 0.000 2.608 21 I HA 0.970 5.139 4.170 -0.002 0.000 0.295 21 I C 0.097 176.063 176.117 -0.253 0.000 1.049 21 I CA -0.008 61.258 61.300 -0.056 0.000 1.063 21 I CB 2.031 40.031 38.000 0.001 0.000 1.248 21 I HN 0.727 nan 8.210 nan 0.000 0.424 22 G N 3.655 112.127 108.800 -0.548 0.000 2.605 22 G HA2 0.840 4.799 3.960 -0.002 0.000 0.296 22 G HA3 0.840 4.799 3.960 -0.002 0.000 0.296 22 G C -1.129 173.155 174.900 -1.027 0.000 1.304 22 G CA -0.523 43.945 45.100 -1.053 0.000 0.941 22 G HN 1.046 nan 8.290 nan 0.000 0.475 23 G N -2.149 105.962 108.800 -1.150 0.000 2.660 23 G HA2 0.701 4.660 3.960 -0.002 0.000 0.290 23 G HA3 0.701 4.660 3.960 -0.002 0.000 0.290 23 G C -1.931 172.297 174.900 -1.121 0.000 1.432 23 G CA -0.395 44.128 45.100 -0.963 0.000 0.807 23 G HN 1.547 nan 8.290 nan 0.000 0.485 24 V N 0.327 119.909 119.914 -0.553 0.000 2.711 24 V HA 0.685 4.804 4.120 -0.002 0.000 0.304 24 V C -1.653 174.397 176.094 -0.074 0.000 1.097 24 V CA -0.818 61.296 62.300 -0.311 0.000 0.906 24 V CB 1.655 33.386 31.823 -0.154 0.000 1.015 24 V HN 0.878 nan 8.190 nan 0.000 0.427 25 L N 5.823 127.061 121.223 0.024 0.000 2.262 25 L HA 0.692 5.031 4.340 -0.002 0.000 0.288 25 L C -0.494 176.373 176.870 -0.005 0.000 1.035 25 L CA 0.357 55.230 54.840 0.056 0.000 0.820 25 L CB 1.169 43.277 42.059 0.081 0.000 1.204 25 L HN 0.848 nan 8.230 nan 0.000 0.424 26 D N 3.063 123.471 120.400 0.014 0.000 2.181 26 D HA 0.667 5.306 4.640 -0.002 0.000 0.248 26 D C 0.826 177.136 176.300 0.017 0.000 1.020 26 D CA 0.714 54.716 54.000 0.004 0.000 0.891 26 D CB 1.603 42.408 40.800 0.009 0.000 1.187 26 D HN 0.779 nan 8.370 nan 0.000 0.443 27 G N 2.588 111.386 108.800 -0.002 0.000 2.179 27 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.220 27 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.220 27 G C 0.204 175.109 174.900 0.009 0.000 0.990 27 G CA -0.189 44.912 45.100 0.001 0.000 0.646 27 G HN 0.424 nan 8.290 nan 0.000 0.517 28 M N 1.282 120.884 119.600 0.002 0.000 2.217 28 M HA 0.256 4.735 4.480 -0.002 0.000 0.352 28 M C -1.980 174.324 176.300 0.007 0.000 1.376 28 M CA -1.386 53.921 55.300 0.011 0.000 1.107 28 M CB 0.105 32.699 32.600 -0.010 0.000 1.723 28 M HN -0.053 nan 8.290 nan 0.000 0.461 29 P HA 0.070 nan 4.420 nan 0.000 0.270 29 P C -0.400 176.913 177.300 0.023 0.000 1.223 29 P CA -0.214 62.891 63.100 0.008 0.000 0.785 29 P CB 0.489 32.196 31.700 0.011 0.000 0.923 30 S N 0.253 115.961 115.700 0.015 0.000 2.652 30 S HA 0.541 5.010 4.470 -0.002 0.000 0.270 30 S C 1.075 175.698 174.600 0.038 0.000 1.243 30 S CA 0.178 58.398 58.200 0.035 0.000 0.999 30 S CB 0.494 63.703 63.200 0.015 0.000 0.973 30 S HN 0.930 nan 8.310 nan 0.000 0.544 31 G N 0.237 109.078 108.800 0.069 0.000 2.175 31 G HA2 -0.195 3.763 3.960 -0.002 0.000 0.244 31 G HA3 -0.195 3.763 3.960 -0.002 0.000 0.244 31 G C -0.080 174.973 174.900 0.255 0.000 0.982 31 G CA -0.000 45.111 45.100 0.018 0.000 0.641 31 G HN 0.802 nan 8.290 nan 0.000 0.527 32 I N 1.436 122.186 120.570 0.299 0.000 2.312 32 I HA 0.237 4.406 4.170 -0.002 0.000 0.291 32 I C 0.885 177.147 176.117 0.242 0.000 1.031 32 I CA -0.567 60.885 61.300 0.253 0.000 1.293 32 I CB 1.272 39.349 38.000 0.128 0.000 1.403 32 I HN 0.049 nan 8.210 nan 0.000 0.484 33 K N 6.772 127.214 120.400 0.071 0.000 2.451 33 K HA 0.162 4.481 4.320 -0.002 0.000 0.280 33 K C -0.339 176.062 176.600 -0.332 0.000 1.020 33 K CA -0.431 55.550 56.287 -0.511 0.000 1.008 33 K CB 0.563 32.782 32.500 -0.469 0.000 0.917 33 K HN 0.438 nan 8.250 nan 0.000 0.478 34 I N 4.430 124.737 120.570 -0.438 0.000 2.363 34 I HA -0.024 4.145 4.170 -0.002 0.000 0.292 34 I C 0.256 175.979 176.117 -0.658 0.000 1.075 34 I CA -0.089 60.933 61.300 -0.464 0.000 1.333 34 I CB 0.561 38.227 38.000 -0.556 0.000 1.415 34 I HN 0.634 nan 8.210 nan 0.000 0.502 35 D N 6.745 126.876 120.400 -0.448 0.000 2.517 35 D HA 0.026 4.665 4.640 -0.002 0.000 0.220 35 D C 0.978 177.077 176.300 -0.335 0.000 1.158 35 D CA -0.240 53.559 54.000 -0.335 0.000 0.992 35 D CB 0.278 40.946 40.800 -0.220 0.000 1.058 35 D HN 0.303 nan 8.370 nan 0.000 0.516 36 Y N 1.873 122.094 120.300 -0.131 0.000 2.193 36 Y HA -0.227 4.322 4.550 -0.002 0.000 0.285 36 Y C 2.470 178.295 175.900 -0.125 0.000 1.166 36 Y CA 1.295 59.320 58.100 -0.124 0.000 1.181 36 Y CB -0.565 37.844 38.460 -0.086 0.000 0.976 36 Y HN 0.485 nan 8.280 nan 0.000 0.520 37 A N 0.056 122.895 122.820 0.032 0.000 1.902 37 A HA -0.166 4.153 4.320 -0.002 0.000 0.217 37 A C 2.318 179.862 177.584 -0.067 0.000 1.181 37 A CA 1.585 53.613 52.037 -0.016 0.000 0.623 37 A CB -1.045 17.943 19.000 -0.020 0.000 0.818 37 A HN 0.543 nan 8.150 nan 0.000 0.443 38 L N -0.990 120.166 121.223 -0.111 0.000 1.994 38 L HA -0.144 4.195 4.340 -0.002 0.000 0.208 38 L C 2.452 179.217 176.870 -0.174 0.000 1.071 38 L CA 1.828 56.583 54.840 -0.142 0.000 0.745 38 L CB -0.286 41.669 42.059 -0.173 0.000 0.892 38 L HN 0.414 nan 8.230 nan 0.000 0.431 39 L N 0.490 121.573 121.223 -0.233 0.000 2.012 39 L HA -0.283 4.056 4.340 -0.002 0.000 0.210 39 L C 2.448 179.219 176.870 -0.165 0.000 1.073 39 L CA 2.340 57.013 54.840 -0.278 0.000 0.748 39 L CB -0.815 41.023 42.059 -0.369 0.000 0.891 39 L HN 0.452 nan 8.230 nan 0.000 0.431 40 E N -0.881 119.260 120.200 -0.099 0.000 2.051 40 E HA -0.295 4.054 4.350 -0.002 0.000 0.192 40 E C 2.050 178.612 176.600 -0.063 0.000 0.991 40 E CA 1.385 57.748 56.400 -0.061 0.000 0.799 40 E CB -0.215 29.467 29.700 -0.030 0.000 0.748 40 E HN 0.614 nan 8.360 nan 0.000 0.449 41 N N 0.363 119.021 118.700 -0.069 0.000 2.120 41 N HA -0.185 4.554 4.740 -0.002 0.000 0.188 41 N C 1.691 177.157 175.510 -0.074 0.000 1.024 41 N CA 1.459 54.471 53.050 -0.064 0.000 0.852 41 N CB 0.015 38.462 38.487 -0.067 0.000 1.003 41 N HN 0.170 nan 8.380 nan 0.000 0.424 42 E N -0.074 120.067 120.200 -0.099 0.000 2.058 42 E HA -0.175 4.174 4.350 -0.002 0.000 0.194 42 E C 1.879 178.433 176.600 -0.077 0.000 0.997 42 E CA 0.958 57.296 56.400 -0.103 0.000 0.801 42 E CB -0.273 29.345 29.700 -0.136 0.000 0.746 42 E HN 0.491 nan 8.360 nan 0.000 0.450 43 M N 0.582 120.137 119.600 -0.076 0.000 2.213 43 M HA -0.121 4.357 4.480 -0.002 0.000 0.263 43 M C 2.151 178.436 176.300 -0.024 0.000 1.062 43 M CA 1.171 56.443 55.300 -0.048 0.000 1.105 43 M CB -0.845 31.726 32.600 -0.048 0.000 1.385 43 M HN 0.024 nan 8.290 nan 0.000 0.417 44 K N 0.420 120.804 120.400 -0.027 0.000 2.025 44 K HA -0.105 4.213 4.320 -0.002 0.000 0.207 44 K C 2.132 178.739 176.600 0.011 0.000 1.049 44 K CA 1.097 57.379 56.287 -0.010 0.000 0.933 44 K CB 0.049 32.540 32.500 -0.015 0.000 0.714 44 K HN 0.209 nan 8.250 nan 0.000 0.438 45 R N 0.304 120.802 120.500 -0.003 0.000 2.127 45 R HA -0.146 4.193 4.340 -0.002 0.000 0.238 45 R C 2.481 178.834 176.300 0.089 0.000 1.134 45 R CA 1.333 57.447 56.100 0.025 0.000 0.975 45 R CB -0.289 29.948 30.300 -0.104 0.000 0.865 45 R HN 0.259 nan 8.270 nan 0.000 0.447 46 R N 1.271 121.793 120.500 0.036 0.000 2.096 46 R HA -0.177 4.162 4.340 -0.002 0.000 0.235 46 R C 2.047 178.381 176.300 0.057 0.000 1.127 46 R CA 1.656 57.785 56.100 0.049 0.000 0.968 46 R CB 0.047 30.359 30.300 0.020 0.000 0.861 46 R HN 0.352 nan 8.270 nan 0.000 0.440 47 Q N -0.333 119.489 119.800 0.037 0.000 2.049 47 Q HA 0.015 4.354 4.340 -0.002 0.000 0.198 47 Q C 0.878 176.869 176.000 -0.015 0.000 0.971 47 Q CA 0.714 56.523 55.803 0.010 0.000 0.833 47 Q CB -0.237 28.502 28.738 0.000 0.000 0.896 47 Q HN 0.354 nan 8.270 nan 0.000 0.434 48 G N 0.006 108.815 108.800 0.014 0.000 2.187 48 G HA2 0.224 4.183 3.960 -0.002 0.000 0.239 48 G HA3 0.224 4.183 3.960 -0.002 0.000 0.239 48 G C 0.603 175.348 174.900 -0.259 0.000 1.200 48 G CA 0.427 45.481 45.100 -0.077 0.000 0.888 48 G HN 0.458 nan 8.290 nan 0.000 0.482 49 G N 1.079 109.604 108.800 -0.459 0.000 2.173 49 G HA2 -0.062 3.897 3.960 -0.002 0.000 0.142 49 G HA3 -0.062 3.897 3.960 -0.002 0.000 0.142 49 G C 0.170 174.863 174.900 -0.345 0.000 1.019 49 G CA 0.131 44.916 45.100 -0.524 0.000 0.699 49 G HN 1.128 nan 8.290 nan 0.000 0.495 50 R N 0.414 120.743 120.500 -0.285 0.000 3.119 50 R HA 0.341 4.679 4.340 -0.002 0.000 0.294 50 R C 0.383 176.672 176.300 -0.018 0.000 1.267 50 R CA 0.043 56.090 56.100 -0.089 0.000 1.078 50 R CB -0.369 29.904 30.300 -0.045 0.000 1.320 50 R HN 0.125 nan 8.270 nan 0.000 0.380 51 N N 1.483 120.276 118.700 0.155 0.000 2.850 51 N HA -0.145 4.594 4.740 -0.002 0.000 0.249 51 N C -0.421 175.168 175.510 0.133 0.000 1.060 51 N CA 1.460 54.620 53.050 0.183 0.000 0.825 51 N CB -1.052 37.474 38.487 0.065 0.000 1.132 51 N HN 0.458 nan 8.380 nan 0.000 0.564 52 V N -2.782 117.141 119.914 0.015 0.000 2.464 52 V HA 0.515 4.634 4.120 -0.002 0.000 0.255 52 V C -0.379 175.618 176.094 -0.161 0.000 0.946 52 V CA -0.827 61.445 62.300 -0.046 0.000 0.988 52 V CB -0.405 31.357 31.823 -0.101 0.000 1.210 52 V HN 0.017 nan 8.190 nan 0.000 0.523 53 F N 2.511 122.435 119.950 -0.044 0.000 2.371 53 F HA 0.804 5.330 4.527 -0.002 0.000 0.363 53 F C 0.565 176.348 175.800 -0.029 0.000 1.122 53 F CA -1.503 56.469 58.000 -0.045 0.000 1.129 53 F CB 0.680 39.654 39.000 -0.044 0.000 1.173 53 F HN 0.317 nan 8.300 nan 0.000 0.489 54 I N 2.616 123.237 120.570 0.086 0.000 8.706 54 I HA -0.278 3.891 4.170 -0.002 0.000 0.126 54 I C 0.314 176.454 176.117 0.040 0.000 1.859 54 I CA 0.407 61.740 61.300 0.056 0.000 2.041 54 I CB -0.944 37.097 38.000 0.069 0.000 3.877 54 I HN 0.962 nan 8.210 nan 0.000 0.170 55 T N 3.087 117.653 114.554 0.020 0.000 3.429 55 T HA -0.099 4.250 4.350 -0.002 0.000 0.417 55 T C -1.382 173.325 174.700 0.012 0.000 0.767 55 T CA -0.071 62.038 62.100 0.014 0.000 2.141 55 T CB -1.643 67.235 68.868 0.016 0.000 1.699 55 T HN 0.687 nan 8.240 nan 0.000 0.685 56 P HA 0.296 nan 4.420 nan 0.000 0.269 56 P C 0.447 177.746 177.300 -0.003 0.000 1.215 56 P CA -0.363 62.732 63.100 -0.008 0.000 0.780 56 P CB 0.728 32.419 31.700 -0.015 0.000 0.898 57 R N 2.654 123.152 120.500 -0.004 0.000 2.707 57 R HA 0.137 4.476 4.340 -0.002 0.000 0.270 57 R C 1.269 177.567 176.300 -0.003 0.000 1.083 57 R CA 0.041 56.140 56.100 -0.002 0.000 1.182 57 R CB 0.322 30.621 30.300 -0.002 0.000 1.084 57 R HN 0.592 nan 8.270 nan 0.000 0.528 58 K N -0.481 119.918 120.400 -0.001 0.000 2.608 58 K HA 0.010 4.328 4.320 -0.002 0.000 0.209 58 K C 0.286 176.887 176.600 0.002 0.000 1.369 58 K CA 0.075 56.361 56.287 -0.001 0.000 1.029 58 K CB 0.194 32.693 32.500 -0.003 0.000 1.139 58 K HN 0.618 nan 8.250 nan 0.000 0.623 59 E N 2.095 122.296 120.200 0.002 0.000 2.780 59 E HA -0.020 4.329 4.350 -0.002 0.000 0.234 59 E C -0.879 175.725 176.600 0.008 0.000 1.425 59 E CA 0.348 56.750 56.400 0.004 0.000 1.481 59 E CB 0.018 29.719 29.700 0.002 0.000 1.357 59 E HN 0.211 nan 8.360 nan 0.000 0.431 60 D N 0.437 120.843 120.400 0.011 0.000 2.825 60 D HA -0.011 4.628 4.640 -0.002 0.000 0.327 60 D C -1.165 175.151 176.300 0.027 0.000 1.277 60 D CA -0.452 53.559 54.000 0.019 0.000 0.950 60 D CB 0.474 41.283 40.800 0.015 0.000 1.438 60 D HN 0.245 nan 8.370 nan 0.000 0.526 61 D N 0.721 121.143 120.400 0.037 0.000 7.919 61 D HA -0.213 4.426 4.640 -0.002 0.000 0.109 61 D C -0.761 175.566 176.300 0.045 0.000 1.117 61 D CA 0.963 54.991 54.000 0.046 0.000 0.840 61 D CB -0.511 40.308 40.800 0.032 0.000 1.658 61 D HN 0.039 nan 8.370 nan 0.000 0.949 62 K N 1.514 121.960 120.400 0.077 0.000 2.182 62 K HA 0.616 4.935 4.320 -0.002 0.000 0.262 62 K C -0.456 176.197 176.600 0.089 0.000 0.957 62 K CA -1.022 55.314 56.287 0.082 0.000 0.842 62 K CB 2.189 34.755 32.500 0.110 0.000 1.099 62 K HN 0.341 nan 8.250 nan 0.000 0.438 63 V N 2.423 122.374 119.914 0.061 0.000 2.370 63 V HA 0.263 4.382 4.120 -0.002 0.000 0.279 63 V C -0.248 175.909 176.094 0.104 0.000 1.029 63 V CA -0.676 61.658 62.300 0.057 0.000 0.870 63 V CB 1.232 33.054 31.823 -0.001 0.000 0.984 63 V HN 0.724 nan 8.190 nan 0.000 0.451 64 E N 5.459 125.733 120.200 0.124 0.000 2.114 64 E HA 0.418 4.767 4.350 -0.002 0.000 0.266 64 E C -0.849 175.860 176.600 0.183 0.000 0.896 64 E CA -0.630 55.863 56.400 0.155 0.000 0.750 64 E CB 1.008 30.827 29.700 0.199 0.000 1.121 64 E HN 0.676 nan 8.360 nan 0.000 0.413 65 I N 5.009 125.698 120.570 0.199 0.000 2.421 65 I HA 0.007 4.176 4.170 -0.002 0.000 0.291 65 I C 1.529 177.739 176.117 0.155 0.000 1.089 65 I CA 0.069 61.500 61.300 0.219 0.000 1.354 65 I CB 0.993 39.141 38.000 0.247 0.000 1.413 65 I HN 0.650 nan 8.210 nan 0.000 0.513 66 T N 0.642 115.270 114.554 0.124 0.000 3.060 66 T HA 0.166 4.515 4.350 -0.002 0.000 0.249 66 T C 0.490 175.232 174.700 0.070 0.000 1.079 66 T CA 0.190 62.341 62.100 0.086 0.000 1.013 66 T CB 0.063 68.965 68.868 0.057 0.000 0.975 66 T HN 0.660 nan 8.240 nan 0.000 0.518 67 S N -1.724 114.016 115.700 0.066 0.000 2.627 67 S HA 0.558 5.027 4.470 -0.002 0.000 0.268 67 S C 0.638 175.257 174.600 0.031 0.000 1.130 67 S CA -0.222 58.007 58.200 0.048 0.000 0.819 67 S CB 0.824 64.038 63.200 0.024 0.000 1.100 67 S HN 1.286 nan 8.310 nan 0.000 0.465 68 G N -0.801 108.018 108.800 0.030 0.000 2.148 68 G HA2 -0.125 3.834 3.960 -0.002 0.000 0.254 68 G HA3 -0.125 3.834 3.960 -0.002 0.000 0.254 68 G C -0.136 174.794 174.900 0.051 0.000 0.981 68 G CA 0.176 45.284 45.100 0.014 0.000 0.670 68 G HN 1.567 nan 8.290 nan 0.000 0.528 69 V N -0.026 119.954 119.914 0.111 0.000 2.686 69 V HA 0.769 4.888 4.120 -0.002 0.000 0.306 69 V C -0.978 175.286 176.094 0.283 0.000 1.065 69 V CA -0.856 61.547 62.300 0.170 0.000 0.894 69 V CB 2.039 33.953 31.823 0.152 0.000 1.004 69 V HN 0.534 nan 8.190 nan 0.000 0.424 70 F N 3.314 123.333 119.950 0.115 0.000 2.585 70 F HA 0.518 5.044 4.527 -0.002 0.000 0.319 70 F C 0.516 176.415 175.800 0.164 0.000 1.165 70 F CA -0.763 57.306 58.000 0.115 0.000 0.949 70 F CB 1.588 40.641 39.000 0.088 0.000 1.218 70 F HN 0.789 nan 8.300 nan 0.000 0.453 71 E N 4.498 124.454 120.200 -0.408 0.000 2.360 71 E HA -0.277 4.072 4.350 -0.002 0.000 0.238 71 E C -0.542 176.052 176.600 -0.011 0.000 1.186 71 E CA 0.955 57.178 56.400 -0.295 0.000 0.719 71 E CB -1.104 28.332 29.700 -0.440 0.000 1.236 71 E HN 0.818 nan 8.360 nan 0.000 0.386 72 D N -2.655 117.762 120.400 0.029 0.000 3.041 72 D HA -0.210 4.429 4.640 -0.002 0.000 0.220 72 D C -0.390 175.729 176.300 -0.301 0.000 1.157 72 D CA 1.422 55.394 54.000 -0.046 0.000 0.876 72 D CB -1.307 39.450 40.800 -0.072 0.000 1.107 72 D HN 0.241 nan 8.370 nan 0.000 0.422 73 F N 0.605 120.576 119.950 0.036 0.000 2.565 73 F HA 0.298 4.824 4.527 -0.002 0.000 0.313 73 F C 0.680 176.518 175.800 0.063 0.000 1.091 73 F CA -0.913 57.109 58.000 0.036 0.000 0.915 73 F CB 1.568 40.592 39.000 0.040 0.000 1.208 73 F HN -0.194 nan 8.300 nan 0.000 0.453 74 S N -0.461 115.385 115.700 0.244 0.000 2.560 74 S HA 0.145 4.613 4.470 -0.002 0.000 0.284 74 S C 0.851 175.540 174.600 0.149 0.000 1.327 74 S CA 0.110 58.394 58.200 0.141 0.000 1.055 74 S CB 0.941 64.193 63.200 0.087 0.000 0.868 74 S HN 0.826 nan 8.310 nan 0.000 0.506 75 T N -1.395 113.223 114.554 0.107 0.000 3.081 75 T HA 0.461 4.810 4.350 -0.002 0.000 0.250 75 T C 1.506 176.223 174.700 0.030 0.000 1.100 75 T CA 0.333 62.482 62.100 0.081 0.000 1.038 75 T CB -0.417 68.491 68.868 0.067 0.000 0.962 75 T HN 1.804 nan 8.240 nan 0.000 0.516 76 G N 1.444 110.255 108.800 0.019 0.000 2.234 76 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.235 76 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.235 76 G C 0.384 175.274 174.900 -0.017 0.000 0.997 76 G CA 0.293 45.390 45.100 -0.004 0.000 0.623 76 G HN 1.105 nan 8.290 nan 0.000 0.514 77 T N -0.721 113.825 114.554 -0.014 0.000 2.862 77 T HA 0.663 5.012 4.350 -0.002 0.000 0.276 77 T C -2.566 172.118 174.700 -0.027 0.000 0.974 77 T CA -1.498 60.589 62.100 -0.021 0.000 0.966 77 T CB 1.871 70.728 68.868 -0.019 0.000 1.072 77 T HN 0.061 nan 8.240 nan 0.000 0.538 78 P HA 0.195 nan 4.420 nan 0.000 0.264 78 P C -0.691 176.580 177.300 -0.048 0.000 1.183 78 P CA 0.107 63.186 63.100 -0.035 0.000 0.763 78 P CB 0.106 31.790 31.700 -0.026 0.000 0.807 79 I N 2.842 123.365 120.570 -0.079 0.000 2.361 79 I HA 0.266 4.435 4.170 -0.002 0.000 0.282 79 I C 1.072 177.176 176.117 -0.023 0.000 1.075 79 I CA -0.251 60.989 61.300 -0.101 0.000 1.205 79 I CB 0.762 38.569 38.000 -0.322 0.000 1.406 79 I HN 0.353 nan 8.210 nan 0.000 0.481 80 G N 6.074 114.857 108.800 -0.027 0.000 2.395 80 G HA2 0.595 4.554 3.960 -0.002 0.000 0.283 80 G HA3 0.595 4.554 3.960 -0.002 0.000 0.283 80 G C -0.870 174.034 174.900 0.006 0.000 1.178 80 G CA -0.159 44.873 45.100 -0.113 0.000 0.837 80 G HN 0.535 nan 8.290 nan 0.000 0.518 81 F N -0.356 119.528 119.950 -0.110 0.000 2.641 81 F HA 0.723 5.249 4.527 -0.002 0.000 0.308 81 F C -1.278 174.412 175.800 -0.183 0.000 1.105 81 F CA -1.727 56.222 58.000 -0.086 0.000 0.964 81 F CB 1.366 40.367 39.000 0.002 0.000 1.294 81 F HN 0.347 nan 8.300 nan 0.000 0.442 82 L N 3.531 124.766 121.223 0.021 0.000 2.346 82 L HA 0.645 4.983 4.340 -0.002 0.000 0.274 82 L C -0.786 175.956 176.870 -0.213 0.000 1.007 82 L CA -0.925 53.790 54.840 -0.208 0.000 0.818 82 L CB 2.327 44.212 42.059 -0.291 0.000 1.284 82 L HN 0.669 nan 8.230 nan 0.000 0.424 83 I N 2.374 122.795 120.570 -0.248 0.000 2.390 83 I HA 0.270 4.439 4.170 -0.002 0.000 0.283 83 I C -0.571 175.412 176.117 -0.224 0.000 1.016 83 I CA -0.595 60.608 61.300 -0.162 0.000 1.151 83 I CB 0.922 38.923 38.000 0.002 0.000 1.293 83 I HN 0.488 nan 8.210 nan 0.000 0.458 84 H N 6.665 125.762 119.070 0.044 0.000 2.562 84 H HA 0.409 4.964 4.556 -0.002 0.000 0.314 84 H C -0.481 174.867 175.328 0.033 0.000 1.079 84 H CA -0.303 55.767 56.048 0.035 0.000 1.349 84 H CB 0.968 30.747 29.762 0.030 0.000 1.432 84 H HN 0.634 nan 8.280 nan 0.000 0.479 85 N N 2.053 120.836 118.700 0.137 0.000 3.316 85 N HA 0.213 4.952 4.740 -0.002 0.000 0.300 85 N C -1.152 174.403 175.510 0.075 0.000 1.567 85 N CA -0.758 52.345 53.050 0.088 0.000 0.821 85 N CB 2.107 40.633 38.487 0.065 0.000 1.748 85 N HN 0.603 nan 8.380 nan 0.000 0.603 86 Q N -1.364 118.469 119.800 0.054 0.000 3.229 86 Q HA -0.101 4.238 4.340 -0.002 0.000 0.025 86 Q C -1.236 174.784 176.000 0.034 0.000 1.711 86 Q CA 0.259 56.088 55.803 0.044 0.000 0.236 86 Q CB -0.229 28.542 28.738 0.054 0.000 0.813 86 Q HN 1.036 nan 8.270 nan 0.000 0.322 87 R N -0.146 120.368 120.500 0.024 0.000 2.752 87 R HA 0.859 5.198 4.340 -0.002 0.000 0.277 87 R C -0.907 175.400 176.300 0.012 0.000 1.024 87 R CA 0.109 56.219 56.100 0.016 0.000 0.866 87 R CB 0.125 30.431 30.300 0.010 0.000 1.278 87 R HN 1.791 nan 8.270 nan 0.000 0.473 88 A N 0.387 123.214 122.820 0.010 0.000 6.560 88 A HA -0.077 4.241 4.320 -0.002 0.000 0.337 88 A C -0.979 176.616 177.584 0.017 0.000 1.915 88 A CA 0.741 52.785 52.037 0.011 0.000 0.634 88 A CB -0.537 18.465 19.000 0.003 0.000 1.742 88 A HN 0.800 nan 8.150 nan 0.000 0.412 89 R N 0.352 120.864 120.500 0.021 0.000 2.393 89 R HA 0.595 4.934 4.340 -0.002 0.000 0.310 89 R C 0.629 176.949 176.300 0.033 0.000 0.968 89 R CA 0.026 56.141 56.100 0.026 0.000 0.867 89 R CB 1.091 31.405 30.300 0.024 0.000 1.124 89 R HN 1.527 nan 8.270 nan 0.000 0.450 90 S N 2.432 118.154 115.700 0.037 0.000 2.554 90 S HA 0.011 4.480 4.470 -0.002 0.000 0.290 90 S C 0.241 174.872 174.600 0.052 0.000 1.309 90 S CA 0.225 58.453 58.200 0.046 0.000 1.047 90 S CB 0.835 64.062 63.200 0.045 0.000 0.828 90 S HN 0.629 nan 8.310 nan 0.000 0.509 91 K N 1.900 122.343 120.400 0.073 0.000 2.836 91 K HA 0.474 4.793 4.320 -0.002 0.000 0.269 91 K C -0.761 175.881 176.600 0.070 0.000 2.221 91 K CA 0.034 56.362 56.287 0.069 0.000 1.199 91 K CB -0.602 31.947 32.500 0.082 0.000 2.572 91 K HN 0.503 nan 8.250 nan 0.000 0.395 92 D N -0.717 119.750 120.400 0.113 0.000 2.538 92 D HA 0.379 5.018 4.640 -0.002 0.000 0.262 92 D C -0.271 176.115 176.300 0.144 0.000 1.186 92 D CA -0.334 53.673 54.000 0.012 0.000 1.090 92 D CB -0.193 40.480 40.800 -0.212 0.000 1.187 92 D HN 0.332 nan 8.370 nan 0.000 0.614 93 Y N -1.094 119.156 120.300 -0.084 0.000 4.177 93 Y HA -0.214 4.335 4.550 -0.002 0.000 0.227 93 Y C -0.756 175.134 175.900 -0.018 0.000 1.154 93 Y CA 0.550 58.588 58.100 -0.104 0.000 1.887 93 Y CB -1.529 36.866 38.460 -0.108 0.000 1.594 93 Y HN 0.095 nan 8.280 nan 0.000 0.668 94 D N -0.445 119.997 120.400 0.070 0.000 2.990 94 D HA 0.276 4.915 4.640 -0.002 0.000 0.227 94 D C -0.164 176.142 176.300 0.010 0.000 1.249 94 D CA -0.700 53.333 54.000 0.055 0.000 0.891 94 D CB 0.808 41.641 40.800 0.055 0.000 1.647 94 D HN 0.240 nan 8.370 nan 0.000 0.530 95 N N 1.194 119.892 118.700 -0.003 0.000 2.786 95 N HA 0.375 5.114 4.740 -0.002 0.000 0.315 95 N C 0.418 175.910 175.510 -0.029 0.000 1.359 95 N CA -0.490 52.547 53.050 -0.021 0.000 0.846 95 N CB 0.308 38.776 38.487 -0.032 0.000 1.117 95 N HN 0.326 nan 8.380 nan 0.000 0.541 96 I N -0.136 120.409 120.570 -0.042 0.000 3.332 96 I HA -0.137 4.032 4.170 -0.002 0.000 0.280 96 I C 0.966 177.055 176.117 -0.048 0.000 1.285 96 I CA 0.704 61.975 61.300 -0.048 0.000 1.347 96 I CB 0.193 38.153 38.000 -0.066 0.000 1.353 96 I HN 0.525 nan 8.210 nan 0.000 0.611 97 K N 2.626 123.001 120.400 -0.042 0.000 2.706 97 K HA 0.264 4.583 4.320 -0.002 0.000 0.203 97 K C -0.455 176.128 176.600 -0.028 0.000 1.102 97 K CA -0.029 56.244 56.287 -0.024 0.000 1.058 97 K CB 0.329 32.826 32.500 -0.004 0.000 0.779 97 K HN 0.455 nan 8.250 nan 0.000 0.483 98 N N 1.408 120.060 118.700 -0.079 0.000 2.536 98 N HA 0.138 4.877 4.740 -0.002 0.000 0.286 98 N C -1.159 174.191 175.510 -0.266 0.000 1.577 98 N CA -0.097 52.876 53.050 -0.128 0.000 0.883 98 N CB 1.095 39.516 38.487 -0.110 0.000 1.390 98 N HN 0.077 nan 8.380 nan 0.000 0.491 99 L N -3.153 117.904 121.223 -0.277 0.000 2.469 99 L HA 0.718 5.057 4.340 -0.002 0.000 0.256 99 L C -1.192 175.503 176.870 -0.292 0.000 1.006 99 L CA -1.012 53.580 54.840 -0.413 0.000 0.832 99 L CB 0.517 42.431 42.059 -0.242 0.000 1.421 99 L HN -0.272 nan 8.230 nan 0.000 0.410 100 F N 0.868 120.793 119.950 -0.041 0.000 2.351 100 F HA 0.592 5.118 4.527 -0.002 0.000 0.362 100 F C 0.955 176.698 175.800 -0.096 0.000 1.131 100 F CA -0.716 57.260 58.000 -0.041 0.000 1.187 100 F CB 0.004 39.091 39.000 0.145 0.000 1.434 100 F HN 0.453 nan 8.300 nan 0.000 0.553 101 R N 2.022 122.452 120.500 -0.118 0.000 2.655 101 R HA -0.059 4.280 4.340 -0.002 0.000 0.266 101 R C -2.339 173.925 176.300 -0.059 0.000 0.981 101 R CA -1.017 54.897 56.100 -0.310 0.000 1.098 101 R CB -0.328 29.398 30.300 -0.957 0.000 0.928 101 R HN 0.229 nan 8.270 nan 0.000 0.425 102 P HA -0.108 nan 4.420 nan 0.000 0.260 102 P C -0.157 177.303 177.300 0.268 0.000 1.185 102 P CA 0.931 64.094 63.100 0.106 0.000 0.763 102 P CB 0.746 32.480 31.700 0.056 0.000 0.776 103 S N 1.447 117.247 115.700 0.168 0.000 3.748 103 S HA -0.201 4.268 4.470 -0.002 0.000 0.329 103 S C -0.229 174.426 174.600 0.091 0.000 1.104 103 S CA 0.548 58.814 58.200 0.109 0.000 0.954 103 S CB -2.236 60.999 63.200 0.059 0.000 0.910 103 S HN 0.557 nan 8.310 nan 0.000 0.494 104 H N -0.152 118.942 119.070 0.040 0.000 2.495 104 H HA 0.682 5.237 4.556 -0.002 0.000 0.348 104 H C 0.818 176.192 175.328 0.076 0.000 1.113 104 H CA 0.115 56.188 56.048 0.043 0.000 1.195 104 H CB 1.487 31.250 29.762 0.002 0.000 1.521 104 H HN 0.229 nan 8.280 nan 0.000 0.509 105 A N 2.447 125.370 122.820 0.172 0.000 2.259 105 A HA -0.140 4.179 4.320 -0.002 0.000 0.212 105 A C 1.440 179.203 177.584 0.299 0.000 1.178 105 A CA 1.069 53.230 52.037 0.208 0.000 0.734 105 A CB -0.354 18.784 19.000 0.231 0.000 0.774 105 A HN 0.771 nan 8.150 nan 0.000 0.481 106 D N -0.736 119.725 120.400 0.101 0.000 2.182 106 D HA -0.189 4.450 4.640 -0.002 0.000 0.201 106 D C 1.465 177.435 176.300 -0.549 0.000 0.986 106 D CA 1.313 55.194 54.000 -0.198 0.000 0.847 106 D CB -0.239 40.432 40.800 -0.214 0.000 0.942 106 D HN 0.598 nan 8.370 nan 0.000 0.467 107 F N 1.999 121.567 119.950 -0.636 0.000 2.113 107 F HA -0.205 4.321 4.527 -0.002 0.000 0.297 107 F C 2.630 178.270 175.800 -0.266 0.000 1.103 107 F CA 2.054 59.589 58.000 -0.775 0.000 1.248 107 F CB -0.656 38.260 39.000 -0.140 0.000 0.999 107 F HN -0.050 nan 8.300 nan 0.000 0.475 108 T N -2.023 112.459 114.554 -0.119 0.000 2.777 108 T HA -0.248 4.101 4.350 -0.002 0.000 0.266 108 T C 1.918 176.550 174.700 -0.114 0.000 1.040 108 T CA 1.599 63.592 62.100 -0.180 0.000 1.141 108 T CB -1.362 67.435 68.868 -0.119 0.000 0.868 108 T HN 0.348 nan 8.240 nan 0.000 0.444 109 Y N 0.794 121.116 120.300 0.036 0.000 2.114 109 Y HA -0.027 4.521 4.550 -0.002 0.000 0.282 109 Y C 2.248 178.209 175.900 0.101 0.000 1.165 109 Y CA 1.421 59.613 58.100 0.152 0.000 1.148 109 Y CB -0.856 37.866 38.460 0.437 0.000 0.972 109 Y HN 0.277 nan 8.280 nan 0.000 0.504 110 F N -0.052 119.962 119.950 0.107 0.000 2.161 110 F HA -0.246 4.280 4.527 -0.002 0.000 0.300 110 F C 2.186 177.947 175.800 -0.065 0.000 1.089 110 F CA 1.961 59.991 58.000 0.051 0.000 1.282 110 F CB -0.573 38.452 39.000 0.042 0.000 1.010 110 F HN 0.095 nan 8.300 nan 0.000 0.485 111 H N -0.406 118.470 119.070 -0.322 0.000 2.428 111 H HA -0.036 4.519 4.556 -0.002 0.000 0.296 111 H C 2.263 177.371 175.328 -0.366 0.000 1.062 111 H CA 1.699 57.505 56.048 -0.403 0.000 1.350 111 H CB -0.202 29.331 29.762 -0.382 0.000 1.403 111 H HN 0.249 nan 8.280 nan 0.000 0.533 112 K N -0.325 119.927 120.400 -0.247 0.000 2.007 112 K HA -0.126 4.193 4.320 -0.002 0.000 0.206 112 K C 0.874 177.172 176.600 -0.504 0.000 1.047 112 K CA 1.459 57.478 56.287 -0.447 0.000 0.937 112 K CB 0.080 32.181 32.500 -0.665 0.000 0.718 112 K HN 0.244 nan 8.250 nan 0.000 0.438 113 Y N -1.038 119.209 120.300 -0.089 0.000 2.498 113 Y HA 0.284 4.833 4.550 -0.002 0.000 0.259 113 Y C 1.127 176.926 175.900 -0.169 0.000 1.086 113 Y CA 0.235 58.283 58.100 -0.088 0.000 1.287 113 Y CB 0.769 39.224 38.460 -0.008 0.000 1.146 113 Y HN 0.335 nan 8.280 nan 0.000 0.523 114 G N 1.422 110.106 108.800 -0.192 0.000 2.225 114 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.264 114 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.264 114 G C -0.228 174.648 174.900 -0.039 0.000 1.060 114 G CA 0.255 45.077 45.100 -0.464 0.000 0.833 114 G HN 0.301 nan 8.290 nan 0.000 0.498 115 I N -0.309 120.363 120.570 0.170 0.000 2.498 115 I HA 0.351 4.520 4.170 -0.002 0.000 0.290 115 I C 1.013 177.296 176.117 0.276 0.000 1.032 115 I CA -1.290 60.126 61.300 0.193 0.000 1.073 115 I CB 1.585 39.623 38.000 0.064 0.000 1.251 115 I HN -0.106 nan 8.210 nan 0.000 0.426 116 R N 2.987 123.637 120.500 0.249 0.000 2.845 116 R HA -0.023 4.315 4.340 -0.002 0.000 0.220 116 R C 0.060 176.441 176.300 0.134 0.000 1.528 116 R CA 0.063 56.295 56.100 0.221 0.000 1.374 116 R CB -1.297 29.092 30.300 0.148 0.000 1.104 116 R HN 0.636 nan 8.270 nan 0.000 0.510 117 D N 0.138 120.547 120.400 0.016 0.000 2.002 117 D HA -0.049 4.590 4.640 -0.002 0.000 0.260 117 D C -0.181 176.081 176.300 -0.064 0.000 1.159 117 D CA 0.251 54.170 54.000 -0.135 0.000 0.961 117 D CB 0.293 40.860 40.800 -0.389 0.000 1.222 117 D HN -0.010 nan 8.370 nan 0.000 0.500 118 F N -3.210 116.711 119.950 -0.048 0.000 2.177 118 F HA -0.112 4.413 4.527 -0.002 0.000 0.339 118 F C 1.120 176.775 175.800 -0.242 0.000 1.260 118 F CA 0.602 58.516 58.000 -0.143 0.000 0.998 118 F CB -0.706 38.288 39.000 -0.010 0.000 4.007 118 F HN 0.453 nan 8.300 nan 0.000 0.261 119 R N 0.618 121.078 120.500 -0.068 0.000 2.624 119 R HA 0.515 4.853 4.340 -0.002 0.000 0.176 119 R C 0.404 176.681 176.300 -0.038 0.000 0.956 119 R CA 1.249 57.277 56.100 -0.121 0.000 1.723 119 R CB 0.976 31.088 30.300 -0.313 0.000 1.693 119 R HN 2.030 nan 8.270 nan 0.000 0.520 120 G N -1.093 107.700 108.800 -0.010 0.000 2.362 120 G HA2 0.367 4.326 3.960 -0.002 0.000 0.517 120 G HA3 0.367 4.326 3.960 -0.002 0.000 0.517 120 G C -0.123 174.809 174.900 0.053 0.000 1.256 120 G CA -0.177 44.939 45.100 0.027 0.000 1.027 120 G HN 1.203 nan 8.290 nan 0.000 0.491 121 G N -1.331 107.510 108.800 0.068 0.000 2.828 121 G HA2 0.507 4.466 3.960 -0.002 0.000 0.262 121 G HA3 0.507 4.466 3.960 -0.002 0.000 0.262 121 G C 2.058 177.013 174.900 0.091 0.000 1.033 121 G CA 0.968 46.114 45.100 0.077 0.000 1.248 121 G HN 3.032 nan 8.290 nan 0.000 0.551 122 G N 2.413 111.270 108.800 0.096 0.000 2.244 122 G HA2 -0.142 3.816 3.960 -0.002 0.000 0.274 122 G HA3 -0.142 3.816 3.960 -0.002 0.000 0.274 122 G C 1.540 176.508 174.900 0.113 0.000 1.002 122 G CA 1.813 46.973 45.100 0.100 0.000 0.740 122 G HN 2.773 nan 8.290 nan 0.000 0.516 123 R N -2.781 117.793 120.500 0.123 0.000 1.408 123 R HA -0.390 3.949 4.340 -0.002 0.000 0.053 123 R C 1.572 177.972 176.300 0.167 0.000 0.951 123 R CA 3.192 59.380 56.100 0.146 0.000 1.922 123 R CB -1.869 28.523 30.300 0.155 0.000 0.338 123 R HN 1.624 nan 8.270 nan 0.000 0.706 124 S N -2.359 113.434 115.700 0.153 0.000 2.453 124 S HA -0.012 4.457 4.470 -0.002 0.000 0.185 124 S C 1.050 175.734 174.600 0.139 0.000 0.794 124 S CA 0.915 59.209 58.200 0.158 0.000 1.376 124 S CB -0.774 62.538 63.200 0.186 0.000 0.954 124 S HN 0.519 nan 8.310 nan 0.000 0.339 125 S N 1.835 117.616 115.700 0.136 0.000 2.389 125 S HA -0.165 4.304 4.470 -0.002 0.000 0.231 125 S C 2.016 176.682 174.600 0.110 0.000 1.052 125 S CA 2.355 60.629 58.200 0.124 0.000 1.053 125 S CB -0.818 62.453 63.200 0.118 0.000 0.886 125 S HN 0.961 nan 8.310 nan 0.000 0.456 126 A N 1.286 124.167 122.820 0.100 0.000 1.917 126 A HA -0.161 4.158 4.320 -0.002 0.000 0.219 126 A C 2.280 179.915 177.584 0.085 0.000 1.182 126 A CA 1.759 53.847 52.037 0.085 0.000 0.633 126 A CB -0.639 18.408 19.000 0.078 0.000 0.819 126 A HN 0.647 nan 8.150 nan 0.000 0.448 127 R N -1.179 119.377 120.500 0.094 0.000 2.062 127 R HA -0.061 4.278 4.340 -0.002 0.000 0.229 127 R C 2.184 178.541 176.300 0.095 0.000 1.128 127 R CA 1.090 57.245 56.100 0.091 0.000 0.960 127 R CB -0.259 30.101 30.300 0.100 0.000 0.855 127 R HN 0.409 nan 8.270 nan 0.000 0.432 128 E N 0.605 120.868 120.200 0.106 0.000 2.118 128 E HA -0.127 4.221 4.350 -0.002 0.000 0.195 128 E C 1.956 178.620 176.600 0.106 0.000 0.992 128 E CA 1.284 57.750 56.400 0.110 0.000 0.804 128 E CB -0.127 29.643 29.700 0.117 0.000 0.741 128 E HN 0.133 nan 8.360 nan 0.000 0.458 129 S N 0.435 116.195 115.700 0.099 0.000 2.419 129 S HA -0.133 4.336 4.470 -0.002 0.000 0.233 129 S C 1.928 176.575 174.600 0.078 0.000 1.016 129 S CA 0.897 59.151 58.200 0.090 0.000 0.974 129 S CB -0.092 63.160 63.200 0.086 0.000 0.786 129 S HN 0.409 nan 8.310 nan 0.000 0.492 130 A N 1.773 124.640 122.820 0.078 0.000 1.898 130 A HA -0.013 4.306 4.320 -0.002 0.000 0.216 130 A C 1.962 179.603 177.584 0.095 0.000 1.181 130 A CA 0.957 53.034 52.037 0.067 0.000 0.620 130 A CB -0.478 18.561 19.000 0.065 0.000 0.819 130 A HN 0.408 nan 8.150 nan 0.000 0.442 131 I N -0.221 120.436 120.570 0.145 0.000 2.286 131 I HA -0.194 3.975 4.170 -0.002 0.000 0.248 131 I C 2.555 178.803 176.117 0.217 0.000 1.115 131 I CA 1.427 62.878 61.300 0.252 0.000 1.392 131 I CB -1.230 36.889 38.000 0.197 0.000 1.065 131 I HN 0.354 nan 8.210 nan 0.000 0.418 132 R N 0.073 120.657 120.500 0.140 0.000 2.075 132 R HA -0.088 4.250 4.340 -0.002 0.000 0.232 132 R C 2.371 178.710 176.300 0.065 0.000 1.126 132 R CA 1.062 57.229 56.100 0.111 0.000 0.963 132 R CB -0.352 30.005 30.300 0.094 0.000 0.858 132 R HN 0.168 nan 8.270 nan 0.000 0.435 133 V N 0.888 120.821 119.914 0.033 0.000 2.427 133 V HA -0.212 3.907 4.120 -0.002 0.000 0.248 133 V C 2.367 178.408 176.094 -0.088 0.000 1.051 133 V CA 1.907 64.194 62.300 -0.022 0.000 1.048 133 V CB -0.636 31.173 31.823 -0.024 0.000 0.666 133 V HN 0.411 nan 8.190 nan 0.000 0.456 134 A N 0.178 122.931 122.820 -0.111 0.000 1.877 134 A HA -0.109 4.210 4.320 -0.002 0.000 0.216 134 A C 2.440 179.875 177.584 -0.249 0.000 1.186 134 A CA 2.095 53.960 52.037 -0.287 0.000 0.620 134 A CB -0.871 17.864 19.000 -0.442 0.000 0.822 134 A HN 0.554 nan 8.150 nan 0.000 0.443 135 A N -0.513 122.292 122.820 -0.025 0.000 1.933 135 A HA 0.115 4.434 4.320 -0.002 0.000 0.218 135 A C 2.407 180.071 177.584 0.132 0.000 1.175 135 A CA 1.915 54.078 52.037 0.210 0.000 0.628 135 A CB -1.415 17.759 19.000 0.289 0.000 0.814 135 A HN 0.790 nan 8.150 nan 0.000 0.444 136 G N -0.521 108.299 108.800 0.034 0.000 2.450 136 G HA2 -0.013 3.946 3.960 -0.002 0.000 0.220 136 G HA3 -0.013 3.946 3.960 -0.002 0.000 0.220 136 G C 1.674 176.535 174.900 -0.066 0.000 1.130 136 G CA 1.416 46.517 45.100 0.001 0.000 0.760 136 G HN 0.789 nan 8.290 nan 0.000 0.557 137 A N 0.528 123.237 122.820 -0.186 0.000 1.902 137 A HA 0.135 4.453 4.320 -0.002 0.000 0.217 137 A C 2.161 179.563 177.584 -0.303 0.000 1.181 137 A CA 1.252 53.104 52.037 -0.308 0.000 0.623 137 A CB -0.538 18.162 19.000 -0.499 0.000 0.818 137 A HN 0.334 nan 8.150 nan 0.000 0.443 138 F N 0.212 120.100 119.950 -0.104 0.000 2.171 138 F HA -0.131 4.394 4.527 -0.002 0.000 0.300 138 F C 2.808 178.581 175.800 -0.045 0.000 1.090 138 F CA 0.936 58.888 58.000 -0.081 0.000 1.293 138 F CB -0.276 38.686 39.000 -0.063 0.000 1.013 138 F HN 0.274 nan 8.300 nan 0.000 0.486 139 A N 0.165 123.066 122.820 0.135 0.000 1.902 139 A HA -0.203 4.116 4.320 -0.002 0.000 0.217 139 A C 2.169 179.770 177.584 0.027 0.000 1.181 139 A CA 1.628 53.713 52.037 0.080 0.000 0.623 139 A CB -0.594 18.446 19.000 0.066 0.000 0.818 139 A HN 0.305 nan 8.150 nan 0.000 0.443 140 K N -0.889 119.502 120.400 -0.015 0.000 2.057 140 K HA -0.099 4.219 4.320 -0.002 0.000 0.207 140 K C 2.063 178.639 176.600 -0.040 0.000 1.049 140 K CA 1.743 58.005 56.287 -0.042 0.000 0.931 140 K CB -0.303 32.150 32.500 -0.078 0.000 0.714 140 K HN 0.528 nan 8.250 nan 0.000 0.440 141 M N 0.652 120.225 119.600 -0.044 0.000 2.159 141 M HA -0.177 4.302 4.480 -0.002 0.000 0.263 141 M C 2.283 178.584 176.300 0.002 0.000 1.063 141 M CA 1.366 56.645 55.300 -0.036 0.000 1.110 141 M CB -0.265 32.312 32.600 -0.037 0.000 1.374 141 M HN 0.213 nan 8.290 nan 0.000 0.411 142 L N 0.475 121.715 121.223 0.027 0.000 2.044 142 L HA -0.174 4.165 4.340 -0.002 0.000 0.205 142 L C 2.229 179.108 176.870 0.015 0.000 1.075 142 L CA 1.262 56.122 54.840 0.033 0.000 0.747 142 L CB -0.165 41.925 42.059 0.051 0.000 0.903 142 L HN 0.255 nan 8.230 nan 0.000 0.435 143 L N -0.193 121.034 121.223 0.007 0.000 2.079 143 L HA -0.258 4.081 4.340 -0.002 0.000 0.210 143 L C 2.808 179.671 176.870 -0.013 0.000 1.081 143 L CA 1.459 56.296 54.840 -0.004 0.000 0.752 143 L CB -0.557 41.495 42.059 -0.012 0.000 0.896 143 L HN 0.334 nan 8.230 nan 0.000 0.433 144 R N 0.167 120.656 120.500 -0.018 0.000 2.105 144 R HA -0.186 4.153 4.340 -0.002 0.000 0.239 144 R C 2.154 178.446 176.300 -0.013 0.000 1.135 144 R CA 1.278 57.364 56.100 -0.022 0.000 0.967 144 R CB -0.029 30.253 30.300 -0.031 0.000 0.861 144 R HN 0.267 nan 8.270 nan 0.000 0.442 145 E N 0.564 120.761 120.200 -0.004 0.000 2.219 145 E HA -0.195 4.154 4.350 -0.002 0.000 0.198 145 E C 1.531 178.127 176.600 -0.006 0.000 0.998 145 E CA 1.498 57.899 56.400 0.001 0.000 0.818 145 E CB -0.103 29.603 29.700 0.011 0.000 0.741 145 E HN 0.682 nan 8.360 nan 0.000 0.477 146 I N -4.209 116.355 120.570 -0.010 0.000 3.816 146 I HA 0.455 4.623 4.170 -0.002 0.000 0.334 146 I C 0.832 176.940 176.117 -0.016 0.000 1.551 146 I CA 0.138 61.429 61.300 -0.015 0.000 1.153 146 I CB 0.325 38.315 38.000 -0.018 0.000 1.197 146 I HN -0.021 nan 8.210 nan 0.000 0.439 147 G N 2.276 111.066 108.800 -0.016 0.000 2.221 147 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.265 147 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.265 147 G C -0.135 174.751 174.900 -0.025 0.000 1.041 147 G CA 0.306 45.395 45.100 -0.019 0.000 0.807 147 G HN 0.549 nan 8.290 nan 0.000 0.502 148 I N -0.478 120.076 120.570 -0.026 0.000 2.441 148 I HA 0.673 4.842 4.170 -0.002 0.000 0.295 148 I C 0.078 176.169 176.117 -0.043 0.000 0.994 148 I CA -1.194 60.086 61.300 -0.033 0.000 1.144 148 I CB 2.027 40.011 38.000 -0.027 0.000 1.314 148 I HN 0.000 nan 8.210 nan 0.000 0.445 149 V N 5.901 125.780 119.914 -0.058 0.000 2.914 149 V HA 0.559 4.678 4.120 -0.002 0.000 0.314 149 V C -1.081 174.959 176.094 -0.091 0.000 1.084 149 V CA -0.274 61.983 62.300 -0.072 0.000 0.963 149 V CB 2.112 33.888 31.823 -0.079 0.000 1.025 149 V HN 0.916 nan 8.190 nan 0.000 0.432 150 C N 4.501 123.746 119.300 -0.092 0.000 2.455 150 C HA 0.814 5.273 4.460 -0.002 0.000 0.320 150 C C -0.238 174.680 174.990 -0.119 0.000 1.226 150 C CA -0.542 58.416 59.018 -0.101 0.000 1.569 150 C CB 0.960 28.661 27.740 -0.065 0.000 2.200 150 C HN 1.005 nan 8.230 nan 0.000 0.491 151 E N 0.682 120.785 120.200 -0.161 0.000 2.433 151 E HA 0.762 5.110 4.350 -0.002 0.000 0.273 151 E C -0.945 175.672 176.600 0.029 0.000 0.950 151 E CA -0.458 55.864 56.400 -0.130 0.000 0.796 151 E CB 2.329 31.814 29.700 -0.359 0.000 1.330 151 E HN 0.800 nan 8.360 nan 0.000 0.455 152 S N -0.661 115.185 115.700 0.243 0.000 2.643 152 S HA 0.924 5.393 4.470 -0.002 0.000 0.270 152 S C -0.573 174.139 174.600 0.188 0.000 1.166 152 S CA -0.308 58.066 58.200 0.289 0.000 0.815 152 S CB 1.996 65.246 63.200 0.084 0.000 1.139 152 S HN 0.865 nan 8.310 nan 0.000 0.472 153 G N -0.189 108.627 108.800 0.026 0.000 2.451 153 G HA2 0.475 4.434 3.960 -0.002 0.000 0.292 153 G HA3 0.475 4.434 3.960 -0.002 0.000 0.292 153 G C -1.994 172.871 174.900 -0.058 0.000 1.427 153 G CA -0.782 44.271 45.100 -0.079 0.000 0.792 153 G HN 0.693 nan 8.290 nan 0.000 0.498 154 I N 1.838 122.400 120.570 -0.013 0.000 2.325 154 I HA 0.267 4.436 4.170 -0.002 0.000 0.291 154 I C 1.423 177.498 176.117 -0.070 0.000 1.019 154 I CA -0.385 60.900 61.300 -0.025 0.000 1.302 154 I CB 1.048 39.051 38.000 0.005 0.000 1.401 154 I HN 0.638 nan 8.210 nan 0.000 0.485 155 I N 2.324 122.837 120.570 -0.094 0.000 3.783 155 I HA 0.361 4.530 4.170 -0.002 0.000 0.310 155 I C 0.449 176.558 176.117 -0.012 0.000 1.274 155 I CA 0.239 61.492 61.300 -0.078 0.000 1.294 155 I CB 0.395 38.293 38.000 -0.170 0.000 1.051 155 I HN 0.550 nan 8.210 nan 0.000 0.435 156 E N 1.589 121.775 120.200 -0.022 0.000 2.347 156 E HA 0.481 4.829 4.350 -0.002 0.000 0.285 156 E C -1.760 174.838 176.600 -0.002 0.000 0.925 156 E CA -0.617 55.782 56.400 -0.002 0.000 0.779 156 E CB 2.629 32.330 29.700 0.002 0.000 1.233 156 E HN 0.065 nan 8.360 nan 0.000 0.414 157 I N 3.186 123.760 120.570 0.007 0.000 2.468 157 I HA 0.320 4.489 4.170 -0.002 0.000 0.285 157 I C 0.635 176.764 176.117 0.020 0.000 1.039 157 I CA -0.097 61.207 61.300 0.007 0.000 1.074 157 I CB 1.001 39.001 38.000 -0.000 0.000 1.228 157 I HN 0.881 nan 8.210 nan 0.000 0.436 158 G N 4.905 113.723 108.800 0.029 0.000 2.393 158 G HA2 -0.084 3.874 3.960 -0.002 0.000 0.299 158 G HA3 -0.084 3.874 3.960 -0.002 0.000 0.299 158 G C 1.104 176.024 174.900 0.034 0.000 0.990 158 G CA 0.996 46.117 45.100 0.034 0.000 1.118 158 G HN 1.580 nan 8.290 nan 0.000 0.513 159 G N -0.976 107.848 108.800 0.040 0.000 2.347 159 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.247 159 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.247 159 G C 0.649 175.569 174.900 0.034 0.000 1.037 159 G CA 0.381 45.505 45.100 0.040 0.000 0.622 159 G HN 1.444 nan 8.290 nan 0.000 0.521 160 I N 2.716 123.302 120.570 0.027 0.000 2.471 160 I HA 0.200 4.369 4.170 -0.002 0.000 0.294 160 I C 0.725 176.857 176.117 0.026 0.000 1.123 160 I CA 0.101 61.414 61.300 0.022 0.000 1.336 160 I CB 0.368 38.378 38.000 0.016 0.000 1.430 160 I HN 0.122 nan 8.210 nan 0.000 0.533 161 K N 5.360 125.779 120.400 0.033 0.000 2.118 161 K HA 0.700 5.018 4.320 -0.002 0.000 0.264 161 K C -0.050 176.580 176.600 0.051 0.000 1.000 161 K CA -0.712 55.603 56.287 0.047 0.000 0.929 161 K CB 1.231 33.766 32.500 0.058 0.000 1.021 161 K HN 0.612 nan 8.250 nan 0.000 0.463 162 A N 1.849 124.724 122.820 0.091 0.000 2.310 162 A HA 0.211 4.530 4.320 -0.002 0.000 0.299 162 A C 0.246 177.884 177.584 0.091 0.000 1.147 162 A CA -0.490 51.609 52.037 0.103 0.000 0.818 162 A CB 0.590 19.699 19.000 0.182 0.000 1.096 162 A HN 0.843 nan 8.150 nan 0.000 0.495 163 K N 0.618 120.992 120.400 -0.043 0.000 2.313 163 K HA 0.112 4.431 4.320 -0.002 0.000 0.197 163 K C -0.263 176.104 176.600 -0.388 0.000 1.061 163 K CA 0.367 56.563 56.287 -0.152 0.000 0.980 163 K CB 0.236 32.676 32.500 -0.099 0.000 0.888 163 K HN 0.682 nan 8.250 nan 0.000 0.502 164 N N 0.539 119.037 118.700 -0.336 0.000 2.284 164 N HA 0.219 4.958 4.740 -0.002 0.000 0.300 164 N C -1.467 173.877 175.510 -0.276 0.000 1.047 164 N CA -0.460 52.350 53.050 -0.401 0.000 0.821 164 N CB 1.423 39.791 38.487 -0.197 0.000 1.337 164 N HN -0.087 nan 8.380 nan 0.000 0.482 165 Y N -0.031 120.230 120.300 -0.064 0.000 2.334 165 Y HA 0.293 4.842 4.550 -0.002 0.000 0.336 165 Y C 0.166 176.010 175.900 -0.093 0.000 0.960 165 Y CA -1.157 56.860 58.100 -0.138 0.000 1.164 165 Y CB 0.898 39.276 38.460 -0.137 0.000 1.155 165 Y HN 0.323 nan 8.280 nan 0.000 0.478 166 D N 3.287 123.692 120.400 0.007 0.000 2.454 166 D HA 0.196 4.835 4.640 -0.002 0.000 0.247 166 D C -0.028 176.291 176.300 0.032 0.000 1.129 166 D CA -0.386 53.659 54.000 0.074 0.000 0.877 166 D CB 0.476 41.319 40.800 0.073 0.000 1.082 166 D HN 0.369 nan 8.370 nan 0.000 0.537 167 F N 2.194 122.199 119.950 0.092 0.000 2.293 167 F HA -0.034 4.492 4.527 -0.002 0.000 0.300 167 F C 2.331 178.161 175.800 0.049 0.000 1.086 167 F CA 0.653 58.686 58.000 0.054 0.000 1.375 167 F CB -0.281 38.730 39.000 0.018 0.000 1.045 167 F HN 0.450 nan 8.300 nan 0.000 0.516 168 N N -0.759 118.076 118.700 0.224 0.000 2.120 168 N HA -0.262 4.477 4.740 -0.002 0.000 0.188 168 N C 2.236 177.813 175.510 0.112 0.000 1.024 168 N CA 0.906 54.038 53.050 0.136 0.000 0.852 168 N CB -0.223 38.332 38.487 0.113 0.000 1.003 168 N HN 0.275 nan 8.380 nan 0.000 0.424 169 H N 0.644 119.742 119.070 0.047 0.000 2.389 169 H HA 0.006 4.561 4.556 -0.002 0.000 0.299 169 H C 1.839 177.189 175.328 0.037 0.000 1.081 169 H CA 1.524 57.592 56.048 0.033 0.000 1.345 169 H CB -0.105 29.671 29.762 0.023 0.000 1.393 169 H HN 0.370 nan 8.280 nan 0.000 0.520 170 A N 1.394 124.335 122.820 0.201 0.000 1.940 170 A HA -0.114 4.205 4.320 -0.002 0.000 0.219 170 A C 2.867 180.521 177.584 0.117 0.000 1.176 170 A CA 1.183 53.317 52.037 0.162 0.000 0.631 170 A CB -0.886 18.136 19.000 0.037 0.000 0.814 170 A HN 0.431 nan 8.150 nan 0.000 0.446 171 L N -0.140 121.101 121.223 0.030 0.000 2.013 171 L HA -0.207 4.132 4.340 -0.002 0.000 0.212 171 L C 2.137 179.023 176.870 0.027 0.000 1.073 171 L CA 1.822 56.646 54.840 -0.026 0.000 0.753 171 L CB -0.398 41.642 42.059 -0.030 0.000 0.890 171 L HN 0.449 nan 8.230 nan 0.000 0.432 172 K N -0.687 119.703 120.400 -0.016 0.000 2.417 172 K HA 0.105 4.424 4.320 -0.002 0.000 0.196 172 K C 0.687 177.265 176.600 -0.036 0.000 1.023 172 K CA 0.080 56.346 56.287 -0.036 0.000 1.122 172 K CB 0.178 32.622 32.500 -0.094 0.000 0.850 172 K HN 0.051 nan 8.250 nan 0.000 0.521 173 S N 1.484 117.201 115.700 0.029 0.000 2.545 173 S HA 0.113 4.582 4.470 -0.002 0.000 0.275 173 S C 0.476 175.094 174.600 0.030 0.000 1.299 173 S CA -0.373 57.858 58.200 0.052 0.000 1.048 173 S CB 1.134 64.430 63.200 0.161 0.000 0.938 173 S HN 0.161 nan 8.310 nan 0.000 0.496 174 E N 2.999 123.168 120.200 -0.051 0.000 2.333 174 E HA -0.035 4.313 4.350 -0.002 0.000 0.198 174 E C 1.065 177.384 176.600 -0.469 0.000 1.007 174 E CA 1.239 57.506 56.400 -0.222 0.000 0.845 174 E CB -0.252 29.415 29.700 -0.055 0.000 0.766 174 E HN 0.791 nan 8.360 nan 0.000 0.507 175 I N -4.968 115.411 120.570 -0.320 0.000 3.966 175 I HA 0.288 4.457 4.170 -0.002 0.000 0.324 175 I C -0.372 175.587 176.117 -0.263 0.000 1.517 175 I CA -0.461 60.593 61.300 -0.409 0.000 1.117 175 I CB -0.132 37.773 38.000 -0.159 0.000 1.190 175 I HN -0.087 nan 8.210 nan 0.000 0.466 176 F N 1.021 120.941 119.950 -0.051 0.000 3.084 176 F HA -0.290 4.236 4.527 -0.002 0.000 0.286 176 F C 1.227 177.009 175.800 -0.029 0.000 0.855 176 F CA -0.027 57.949 58.000 -0.040 0.000 1.091 176 F CB -1.444 37.518 39.000 -0.062 0.000 1.177 176 F HN 0.477 nan 8.300 nan 0.000 0.542 177 A N 0.801 123.712 122.820 0.153 0.000 2.498 177 A HA 0.398 4.717 4.320 -0.002 0.000 0.239 177 A C 0.842 178.467 177.584 0.067 0.000 1.068 177 A CA 0.022 52.109 52.037 0.083 0.000 0.766 177 A CB 0.453 19.496 19.000 0.072 0.000 1.003 177 A HN 0.491 nan 8.150 nan 0.000 0.497 178 L N 0.602 121.807 121.223 -0.030 0.000 2.513 178 L HA 0.154 4.493 4.340 -0.002 0.000 0.222 178 L C 0.329 177.149 176.870 -0.082 0.000 1.096 178 L CA 0.360 55.144 54.840 -0.093 0.000 0.857 178 L CB 0.240 42.182 42.059 -0.195 0.000 1.026 178 L HN 0.667 nan 8.230 nan 0.000 0.469 179 D N 0.294 120.643 120.400 -0.085 0.000 2.462 179 D HA 0.046 4.685 4.640 -0.002 0.000 0.245 179 D C 0.853 177.034 176.300 -0.199 0.000 1.122 179 D CA -0.187 53.736 54.000 -0.128 0.000 0.864 179 D CB 1.385 42.155 40.800 -0.050 0.000 1.098 179 D HN 0.292 nan 8.370 nan 0.000 0.541 180 E N 2.194 122.171 120.200 -0.372 0.000 2.265 180 E HA -0.183 4.166 4.350 -0.002 0.000 0.196 180 E C 0.577 177.104 176.600 -0.121 0.000 0.996 180 E CA 1.052 57.252 56.400 -0.333 0.000 0.832 180 E CB 0.128 29.581 29.700 -0.412 0.000 0.756 180 E HN 0.517 nan 8.360 nan 0.000 0.491 181 E N 0.312 120.451 120.200 -0.101 0.000 2.158 181 E HA -0.081 4.268 4.350 -0.002 0.000 0.191 181 E C 1.864 178.443 176.600 -0.035 0.000 0.982 181 E CA 0.595 56.963 56.400 -0.054 0.000 0.823 181 E CB 0.160 29.829 29.700 -0.052 0.000 0.766 181 E HN 0.266 nan 8.360 nan 0.000 0.468 182 Q N 0.234 120.012 119.800 -0.037 0.000 2.356 182 Q HA 0.001 4.340 4.340 -0.002 0.000 0.205 182 Q C 1.488 177.483 176.000 -0.007 0.000 0.901 182 Q CA 0.256 56.050 55.803 -0.016 0.000 0.938 182 Q CB 0.548 29.281 28.738 -0.009 0.000 1.081 182 Q HN 0.368 nan 8.270 nan 0.000 0.517 183 E N 1.349 121.542 120.200 -0.011 0.000 2.038 183 E HA -0.218 4.130 4.350 -0.002 0.000 0.195 183 E C 1.319 177.933 176.600 0.024 0.000 1.000 183 E CA 1.138 57.547 56.400 0.014 0.000 0.803 183 E CB 0.364 30.086 29.700 0.037 0.000 0.750 183 E HN 0.172 nan 8.360 nan 0.000 0.448 184 E N 0.197 120.409 120.200 0.020 0.000 2.058 184 E HA -0.223 4.126 4.350 -0.002 0.000 0.194 184 E C 2.017 178.625 176.600 0.012 0.000 0.997 184 E CA 1.203 57.614 56.400 0.019 0.000 0.801 184 E CB -0.447 29.260 29.700 0.013 0.000 0.746 184 E HN 0.405 nan 8.360 nan 0.000 0.450 185 A N 1.144 123.969 122.820 0.007 0.000 1.972 185 A HA -0.229 4.090 4.320 -0.002 0.000 0.219 185 A C 2.137 179.727 177.584 0.009 0.000 1.169 185 A CA 1.579 53.619 52.037 0.006 0.000 0.635 185 A CB -0.473 18.530 19.000 0.004 0.000 0.810 185 A HN 0.232 nan 8.150 nan 0.000 0.446 186 Q N -0.432 119.375 119.800 0.012 0.000 2.119 186 Q HA -0.126 4.213 4.340 -0.002 0.000 0.201 186 Q C 2.040 178.052 176.000 0.020 0.000 0.972 186 Q CA 1.552 57.363 55.803 0.014 0.000 0.847 186 Q CB -0.134 28.611 28.738 0.012 0.000 0.903 186 Q HN 0.640 nan 8.270 nan 0.000 0.433 187 K N -0.212 120.205 120.400 0.028 0.000 2.057 187 K HA -0.084 4.235 4.320 -0.002 0.000 0.206 187 K C 2.189 178.801 176.600 0.019 0.000 1.050 187 K CA 1.560 57.872 56.287 0.042 0.000 0.935 187 K CB -0.120 32.412 32.500 0.053 0.000 0.715 187 K HN 0.136 nan 8.250 nan 0.000 0.439 188 T N 1.351 115.909 114.554 0.007 0.000 2.699 188 T HA -0.207 4.142 4.350 -0.002 0.000 0.268 188 T C 2.008 176.707 174.700 -0.002 0.000 1.036 188 T CA 1.529 63.626 62.100 -0.005 0.000 1.147 188 T CB -0.333 68.531 68.868 -0.006 0.000 0.862 188 T HN 0.351 nan 8.240 nan 0.000 0.446 189 A N 1.074 123.897 122.820 0.006 0.000 1.908 189 A HA -0.085 4.234 4.320 -0.002 0.000 0.218 189 A C 2.312 179.903 177.584 0.013 0.000 1.181 189 A CA 1.436 53.478 52.037 0.009 0.000 0.627 189 A CB -0.827 18.181 19.000 0.013 0.000 0.818 189 A HN 0.538 nan 8.150 nan 0.000 0.445 190 I N -0.666 119.916 120.570 0.020 0.000 2.142 190 I HA -0.331 3.837 4.170 -0.002 0.000 0.240 190 I C 2.853 178.982 176.117 0.020 0.000 1.078 190 I CA 1.686 63.006 61.300 0.033 0.000 1.343 190 I CB -0.595 37.442 38.000 0.062 0.000 1.046 190 I HN 0.459 nan 8.210 nan 0.000 0.405 191 Q N 0.653 120.452 119.800 -0.002 0.000 2.062 191 Q HA -0.252 4.087 4.340 -0.002 0.000 0.209 191 Q C 2.041 178.022 176.000 -0.032 0.000 0.996 191 Q CA 1.861 57.643 55.803 -0.035 0.000 0.859 191 Q CB -0.362 28.343 28.738 -0.054 0.000 0.920 191 Q HN 0.514 nan 8.270 nan 0.000 0.415 192 N N 0.466 119.151 118.700 -0.025 0.000 2.104 192 N HA -0.154 4.585 4.740 -0.002 0.000 0.190 192 N C 1.676 177.169 175.510 -0.028 0.000 1.024 192 N CA 1.406 54.438 53.050 -0.030 0.000 0.853 192 N CB -0.426 38.049 38.487 -0.020 0.000 1.008 192 N HN 0.283 nan 8.380 nan 0.000 0.424 193 A N 1.420 124.239 122.820 -0.003 0.000 1.877 193 A HA -0.065 4.254 4.320 -0.002 0.000 0.216 193 A C 2.359 179.955 177.584 0.021 0.000 1.186 193 A CA 0.923 52.970 52.037 0.018 0.000 0.620 193 A CB -0.669 18.355 19.000 0.040 0.000 0.822 193 A HN 0.206 nan 8.150 nan 0.000 0.443 194 I N -0.616 119.967 120.570 0.022 0.000 2.226 194 I HA -0.263 3.906 4.170 -0.002 0.000 0.245 194 I C 2.570 178.662 176.117 -0.041 0.000 1.100 194 I CA 1.864 63.188 61.300 0.040 0.000 1.374 194 I CB -0.269 37.752 38.000 0.036 0.000 1.057 194 I HN 0.393 nan 8.210 nan 0.000 0.413 195 K N 0.925 121.266 120.400 -0.098 0.000 2.147 195 K HA -0.150 4.169 4.320 -0.002 0.000 0.205 195 K C 1.290 177.664 176.600 -0.376 0.000 1.049 195 K CA 1.308 57.480 56.287 -0.191 0.000 0.936 195 K CB 0.057 32.482 32.500 -0.125 0.000 0.722 195 K HN 0.289 nan 8.250 nan 0.000 0.446 196 N N 0.669 119.212 118.700 -0.261 0.000 2.314 196 N HA -0.026 4.713 4.740 -0.002 0.000 0.200 196 N C -0.823 174.575 175.510 -0.186 0.000 1.135 196 N CA 0.271 53.167 53.050 -0.257 0.000 0.835 196 N CB 0.254 38.684 38.487 -0.095 0.000 0.989 196 N HN 0.236 nan 8.380 nan 0.000 0.478 197 H N -0.631 118.462 119.070 0.038 0.000 2.713 197 H HA -0.175 4.379 4.556 -0.002 0.000 0.311 197 H C -0.210 175.198 175.328 0.133 0.000 1.175 197 H CA 0.820 56.939 56.048 0.119 0.000 1.143 197 H CB -1.393 28.368 29.762 -0.001 0.000 1.434 197 H HN 0.369 nan 8.280 nan 0.000 0.418 198 D N -0.368 120.131 120.400 0.164 0.000 2.723 198 D HA 0.668 5.307 4.640 -0.002 0.000 0.247 198 D C 0.088 176.463 176.300 0.125 0.000 1.134 198 D CA 0.290 54.369 54.000 0.131 0.000 1.099 198 D CB 1.745 42.590 40.800 0.074 0.000 1.287 198 D HN 0.264 nan 8.370 nan 0.000 0.634 199 S N -0.697 115.060 115.700 0.096 0.000 2.565 199 S HA 0.720 5.189 4.470 -0.002 0.000 0.269 199 S C -1.253 173.387 174.600 0.066 0.000 1.153 199 S CA -0.801 57.450 58.200 0.086 0.000 0.835 199 S CB 1.129 64.387 63.200 0.097 0.000 1.122 199 S HN 0.370 nan 8.310 nan 0.000 0.462 200 I N -0.629 119.975 120.570 0.057 0.000 2.828 200 I HA 0.905 5.074 4.170 -0.002 0.000 0.302 200 I C 0.575 176.726 176.117 0.056 0.000 1.101 200 I CA -0.919 60.413 61.300 0.052 0.000 1.031 200 I CB 0.893 38.918 38.000 0.040 0.000 1.231 200 I HN 0.942 nan 8.210 nan 0.000 0.427 201 G N 0.891 109.734 108.800 0.071 0.000 2.616 201 G HA2 0.710 4.668 3.960 -0.002 0.000 0.268 201 G HA3 0.710 4.668 3.960 -0.002 0.000 0.268 201 G C -0.318 174.630 174.900 0.079 0.000 1.213 201 G CA -0.197 44.963 45.100 0.100 0.000 0.926 201 G HN 1.196 nan 8.290 nan 0.000 0.523 202 G N -2.602 106.265 108.800 0.111 0.000 2.608 202 G HA2 0.564 4.523 3.960 -0.002 0.000 0.291 202 G HA3 0.564 4.523 3.960 -0.002 0.000 0.291 202 G C -1.923 173.038 174.900 0.102 0.000 1.425 202 G CA -0.384 44.751 45.100 0.059 0.000 0.787 202 G HN 1.022 nan 8.290 nan 0.000 0.484 203 V N -0.079 119.843 119.914 0.014 0.000 2.709 203 V HA 0.812 4.931 4.120 -0.002 0.000 0.308 203 V C 0.270 176.360 176.094 -0.008 0.000 1.062 203 V CA -0.506 61.766 62.300 -0.047 0.000 0.901 203 V CB 1.347 33.016 31.823 -0.256 0.000 1.003 203 V HN 1.424 nan 8.190 nan 0.000 0.425 204 A N 4.009 126.875 122.820 0.078 0.000 2.340 204 A HA 0.935 5.254 4.320 -0.002 0.000 0.331 204 A C -1.151 176.438 177.584 0.009 0.000 1.140 204 A CA -0.574 51.502 52.037 0.065 0.000 0.801 204 A CB 1.457 20.568 19.000 0.185 0.000 1.234 204 A HN 0.933 nan 8.150 nan 0.000 0.469 205 L N 2.655 123.861 121.223 -0.028 0.000 2.325 205 L HA 0.760 5.099 4.340 -0.002 0.000 0.281 205 L C -1.378 175.547 176.870 0.091 0.000 1.004 205 L CA -0.220 54.602 54.840 -0.031 0.000 0.823 205 L CB 0.898 42.846 42.059 -0.186 0.000 1.236 205 L HN 0.527 nan 8.230 nan 0.000 0.415 206 I N 4.990 125.608 120.570 0.081 0.000 2.603 206 I HA 0.731 4.899 4.170 -0.002 0.000 0.300 206 I C -0.223 175.914 176.117 0.033 0.000 1.017 206 I CA -0.323 61.026 61.300 0.082 0.000 1.098 206 I CB 1.900 39.930 38.000 0.050 0.000 1.279 206 I HN 0.729 nan 8.210 nan 0.000 0.437 207 R N 3.783 124.258 120.500 -0.041 0.000 2.710 207 R HA 0.990 5.329 4.340 -0.002 0.000 0.270 207 R C -1.955 174.256 176.300 -0.148 0.000 1.021 207 R CA -1.061 54.974 56.100 -0.108 0.000 0.889 207 R CB 1.838 32.032 30.300 -0.175 0.000 1.243 207 R HN 0.663 nan 8.270 nan 0.000 0.464 208 A N 1.854 124.603 122.820 -0.118 0.000 2.393 208 A HA 0.819 5.138 4.320 -0.002 0.000 0.306 208 A C -0.951 176.572 177.584 -0.102 0.000 1.050 208 A CA -0.985 50.988 52.037 -0.106 0.000 0.724 208 A CB 1.388 20.349 19.000 -0.066 0.000 1.248 208 A HN 0.932 nan 8.150 nan 0.000 0.424 209 R N 0.270 120.709 120.500 -0.103 0.000 2.781 209 R HA 0.750 5.088 4.340 -0.002 0.000 0.269 209 R C -0.706 175.557 176.300 -0.061 0.000 1.025 209 R CA -0.551 55.501 56.100 -0.081 0.000 0.914 209 R CB 1.307 31.546 30.300 -0.102 0.000 1.236 209 R HN 0.558 nan 8.270 nan 0.000 0.465 210 S N 0.418 116.093 115.700 -0.042 0.000 2.528 210 S HA 0.213 4.681 4.470 -0.002 0.000 0.277 210 S C 1.471 176.051 174.600 -0.034 0.000 1.297 210 S CA -0.818 57.364 58.200 -0.031 0.000 1.052 210 S CB 0.204 63.394 63.200 -0.017 0.000 0.917 210 S HN 0.596 nan 8.310 nan 0.000 0.492 211 I N 3.302 123.852 120.570 -0.034 0.000 2.194 211 I HA -0.142 4.027 4.170 -0.002 0.000 0.246 211 I C 1.614 177.717 176.117 -0.024 0.000 1.093 211 I CA 1.040 62.320 61.300 -0.033 0.000 1.355 211 I CB -0.232 37.749 38.000 -0.031 0.000 1.046 211 I HN 0.613 nan 8.210 nan 0.000 0.413 212 K N 2.448 122.838 120.400 -0.018 0.000 2.453 212 K HA -0.018 4.301 4.320 -0.002 0.000 0.280 212 K C -0.270 176.324 176.600 -0.010 0.000 1.045 212 K CA 0.063 56.343 56.287 -0.012 0.000 1.059 212 K CB 0.308 32.803 32.500 -0.008 0.000 0.901 212 K HN 0.026 nan 8.250 nan 0.000 0.475 213 T N 5.706 120.256 114.554 -0.008 0.000 2.822 213 T HA -0.066 4.283 4.350 -0.002 0.000 0.288 213 T C -0.289 174.411 174.700 -0.001 0.000 0.991 213 T CA 0.217 62.315 62.100 -0.004 0.000 1.176 213 T CB -0.201 68.667 68.868 -0.001 0.000 0.951 213 T HN 0.849 nan 8.240 nan 0.000 0.526 214 N N 2.053 120.753 118.700 0.001 0.000 2.663 214 N HA -0.139 4.600 4.740 -0.002 0.000 0.263 214 N C -0.620 174.894 175.510 0.006 0.000 1.109 214 N CA 0.588 53.641 53.050 0.006 0.000 0.701 214 N CB -0.441 38.051 38.487 0.007 0.000 0.879 214 N HN 0.660 nan 8.380 nan 0.000 0.550 215 Q N 0.361 120.164 119.800 0.005 0.000 2.456 215 Q HA 0.499 4.838 4.340 -0.002 0.000 0.284 215 Q C -1.018 174.988 176.000 0.011 0.000 1.061 215 Q CA -0.526 55.281 55.803 0.006 0.000 0.799 215 Q CB 1.287 30.025 28.738 0.000 0.000 1.445 215 Q HN 0.062 nan 8.270 nan 0.000 0.411 216 K N 1.577 121.988 120.400 0.018 0.000 2.098 216 K HA 0.483 4.802 4.320 -0.002 0.000 0.258 216 K C -0.174 176.437 176.600 0.017 0.000 0.973 216 K CA -0.540 55.764 56.287 0.028 0.000 0.898 216 K CB 0.860 33.389 32.500 0.048 0.000 1.057 216 K HN 0.657 nan 8.250 nan 0.000 0.447 217 L N 2.562 123.794 121.223 0.015 0.000 2.456 217 L HA 0.261 4.599 4.340 -0.002 0.000 0.257 217 L C -1.913 174.967 176.870 0.017 0.000 1.162 217 L CA -1.962 52.881 54.840 0.005 0.000 0.808 217 L CB 0.401 42.456 42.059 -0.006 0.000 1.136 217 L HN 0.278 nan 8.230 nan 0.000 0.466 218 P HA 0.061 nan 4.420 nan 0.000 0.266 218 P C -0.912 176.408 177.300 0.033 0.000 1.195 218 P CA 0.369 63.482 63.100 0.022 0.000 0.768 218 P CB 0.328 32.036 31.700 0.013 0.000 0.838 219 I N 1.998 122.597 120.570 0.049 0.000 2.331 219 I HA 0.451 4.620 4.170 -0.002 0.000 0.292 219 I C 1.328 177.479 176.117 0.058 0.000 0.998 219 I CA 0.232 61.567 61.300 0.058 0.000 1.267 219 I CB 0.917 38.964 38.000 0.078 0.000 1.386 219 I HN 0.664 nan 8.210 nan 0.000 0.476 220 G N 5.212 114.039 108.800 0.045 0.000 2.192 220 G HA2 -0.171 3.787 3.960 -0.002 0.000 0.193 220 G HA3 -0.171 3.787 3.960 -0.002 0.000 0.193 220 G C 0.107 175.025 174.900 0.031 0.000 0.999 220 G CA -0.765 44.360 45.100 0.042 0.000 0.659 220 G HN 0.443 nan 8.290 nan 0.000 0.503 221 L N 1.082 122.319 121.223 0.024 0.000 2.499 221 L HA 0.459 4.798 4.340 -0.002 0.000 0.273 221 L C 1.108 177.978 176.870 -0.000 0.000 1.195 221 L CA 1.300 56.147 54.840 0.013 0.000 0.882 221 L CB 0.487 42.551 42.059 0.007 0.000 1.133 221 L HN 1.016 nan 8.230 nan 0.000 0.483 222 G N 2.984 111.778 108.800 -0.009 0.000 2.435 222 G HA2 0.039 3.997 3.960 -0.002 0.000 0.603 222 G HA3 0.039 3.997 3.960 -0.002 0.000 0.603 222 G C -1.553 173.330 174.900 -0.028 0.000 1.496 222 G CA -0.923 44.165 45.100 -0.020 0.000 0.896 222 G HN 0.327 nan 8.290 nan 0.000 0.657 223 Q N 0.838 120.614 119.800 -0.039 0.000 2.357 223 Q HA 0.633 4.972 4.340 -0.002 0.000 0.266 223 Q C 0.909 176.884 176.000 -0.041 0.000 1.021 223 Q CA 0.399 56.175 55.803 -0.046 0.000 0.784 223 Q CB 1.258 29.950 28.738 -0.076 0.000 1.243 223 Q HN 2.378 nan 8.270 nan 0.000 0.465 224 G N 1.672 110.447 108.800 -0.042 0.000 2.598 224 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.269 224 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.269 224 G C 0.597 175.434 174.900 -0.105 0.000 1.289 224 G CA 0.130 45.196 45.100 -0.056 0.000 0.926 224 G HN 0.573 nan 8.290 nan 0.000 0.567 225 L N -1.584 119.529 121.223 -0.183 0.000 2.209 225 L HA 0.161 4.499 4.340 -0.002 0.000 0.207 225 L C 2.084 178.644 176.870 -0.516 0.000 1.094 225 L CA 1.039 55.646 54.840 -0.388 0.000 0.790 225 L CB -0.107 41.604 42.059 -0.579 0.000 0.932 225 L HN 0.508 nan 8.230 nan 0.000 0.447 226 Y N -0.601 119.690 120.300 -0.015 0.000 2.555 226 Y HA 0.409 4.958 4.550 -0.001 0.000 0.259 226 Y C 1.041 176.930 175.900 -0.019 0.000 1.179 226 Y CA -0.350 57.741 58.100 -0.015 0.000 1.230 226 Y CB 0.358 38.810 38.460 -0.013 0.000 1.146 226 Y HN 0.014 nan 8.280 nan 0.000 0.526 227 A N -0.155 122.699 122.820 0.056 0.000 2.843 227 A HA 0.295 4.614 4.320 -0.002 0.000 0.248 227 A C 0.110 177.690 177.584 -0.007 0.000 0.904 227 A CA -0.640 51.412 52.037 0.025 0.000 1.091 227 A CB -0.128 18.874 19.000 0.002 0.000 1.208 227 A HN 0.070 nan 8.150 nan 0.000 0.476 228 K N -0.178 120.214 120.400 -0.013 0.000 2.380 228 K HA 0.147 4.466 4.320 -0.002 0.000 0.267 228 K C 1.153 177.746 176.600 -0.013 0.000 0.990 228 K CA -0.419 55.853 56.287 -0.024 0.000 0.946 228 K CB 0.847 33.327 32.500 -0.034 0.000 0.937 228 K HN 0.284 nan 8.250 nan 0.000 0.491 229 L N 3.100 124.313 121.223 -0.015 0.000 2.012 229 L HA -0.254 4.085 4.340 -0.002 0.000 0.210 229 L C 1.605 178.471 176.870 -0.006 0.000 1.073 229 L CA 2.164 56.997 54.840 -0.011 0.000 0.748 229 L CB -0.622 41.429 42.059 -0.013 0.000 0.891 229 L HN 0.829 nan 8.230 nan 0.000 0.431 230 D N -0.441 119.955 120.400 -0.007 0.000 2.144 230 D HA -0.145 4.493 4.640 -0.002 0.000 0.200 230 D C 2.022 178.323 176.300 0.003 0.000 0.978 230 D CA 1.343 55.342 54.000 -0.002 0.000 0.833 230 D CB -0.833 39.967 40.800 -0.001 0.000 0.961 230 D HN 0.407 nan 8.370 nan 0.000 0.470 231 A N 0.869 123.691 122.820 0.004 0.000 1.908 231 A HA -0.186 4.133 4.320 -0.002 0.000 0.218 231 A C 2.144 179.736 177.584 0.015 0.000 1.181 231 A CA 1.564 53.608 52.037 0.013 0.000 0.627 231 A CB -0.371 18.642 19.000 0.023 0.000 0.818 231 A HN 0.009 nan 8.150 nan 0.000 0.445 232 K N -0.371 120.036 120.400 0.012 0.000 2.155 232 K HA 0.097 4.416 4.320 -0.002 0.000 0.203 232 K C 1.811 178.418 176.600 0.012 0.000 1.052 232 K CA 0.887 57.182 56.287 0.012 0.000 0.948 232 K CB -0.467 32.038 32.500 0.008 0.000 0.728 232 K HN 0.614 nan 8.250 nan 0.000 0.448 233 I N 0.925 121.500 120.570 0.008 0.000 2.252 233 I HA -0.241 3.928 4.170 -0.002 0.000 0.245 233 I C 2.353 178.475 176.117 0.008 0.000 1.102 233 I CA 0.996 62.301 61.300 0.008 0.000 1.385 233 I CB -0.338 37.665 38.000 0.005 0.000 1.064 233 I HN 0.021 nan 8.210 nan 0.000 0.414 234 A N 0.247 123.071 122.820 0.006 0.000 1.908 234 A HA -0.284 4.035 4.320 -0.002 0.000 0.218 234 A C 2.307 179.891 177.584 0.000 0.000 1.181 234 A CA 2.007 54.045 52.037 0.002 0.000 0.627 234 A CB -0.650 18.352 19.000 0.003 0.000 0.818 234 A HN 0.499 nan 8.150 nan 0.000 0.445 235 E N -0.255 119.949 120.200 0.007 0.000 2.051 235 E HA -0.128 4.221 4.350 -0.002 0.000 0.192 235 E C 2.196 178.803 176.600 0.011 0.000 0.991 235 E CA 1.018 57.423 56.400 0.009 0.000 0.799 235 E CB -0.242 29.468 29.700 0.016 0.000 0.748 235 E HN 0.548 nan 8.360 nan 0.000 0.449 236 A N 1.121 123.951 122.820 0.016 0.000 1.858 236 A HA -0.197 4.122 4.320 -0.002 0.000 0.216 236 A C 2.182 179.775 177.584 0.016 0.000 1.190 236 A CA 1.811 53.862 52.037 0.023 0.000 0.617 236 A CB -0.438 18.579 19.000 0.029 0.000 0.827 236 A HN 0.249 nan 8.150 nan 0.000 0.443 237 M N -1.653 117.949 119.600 0.003 0.000 2.065 237 M HA -0.126 4.353 4.480 -0.002 0.000 0.259 237 M C 2.297 178.564 176.300 -0.055 0.000 1.069 237 M CA 1.924 57.211 55.300 -0.021 0.000 1.110 237 M CB -1.377 31.206 32.600 -0.028 0.000 1.328 237 M HN 0.475 nan 8.290 nan 0.000 0.405 238 M N 0.742 120.313 119.600 -0.048 0.000 2.346 238 M HA -0.044 4.435 4.480 -0.002 0.000 0.263 238 M C 1.771 178.048 176.300 -0.039 0.000 1.064 238 M CA 1.469 56.734 55.300 -0.058 0.000 1.083 238 M CB -0.872 31.705 32.600 -0.038 0.000 1.399 238 M HN 0.296 nan 8.290 nan 0.000 0.435 239 G N -0.392 108.400 108.800 -0.013 0.000 2.744 239 G HA2 0.040 3.999 3.960 -0.002 0.000 0.211 239 G HA3 0.040 3.999 3.960 -0.002 0.000 0.211 239 G C 0.512 175.426 174.900 0.023 0.000 1.143 239 G CA -0.242 44.863 45.100 0.009 0.000 0.788 239 G HN 0.426 nan 8.290 nan 0.000 0.534 240 L N 1.327 122.557 121.223 0.010 0.000 2.367 240 L HA 0.210 4.548 4.340 -0.002 0.000 0.275 240 L C 0.283 177.175 176.870 0.037 0.000 1.129 240 L CA -0.725 54.144 54.840 0.048 0.000 0.839 240 L CB 0.732 42.831 42.059 0.067 0.000 1.133 240 L HN 0.074 nan 8.230 nan 0.000 0.453 241 N N 3.274 122.023 118.700 0.081 0.000 2.454 241 N HA 0.038 4.777 4.740 -0.002 0.000 0.260 241 N C 0.806 176.376 175.510 0.101 0.000 1.218 241 N CA 1.160 54.254 53.050 0.073 0.000 0.904 241 N CB 0.722 39.259 38.487 0.084 0.000 1.065 241 N HN 0.959 nan 8.380 nan 0.000 0.462 242 G N 1.927 110.762 108.800 0.058 0.000 2.254 242 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.225 242 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.225 242 G C 0.010 174.902 174.900 -0.013 0.000 1.003 242 G CA 0.023 45.182 45.100 0.098 0.000 0.622 242 G HN 0.569 nan 8.290 nan 0.000 0.507 243 V N 2.168 121.972 119.914 -0.183 0.000 2.521 243 V HA 0.424 4.542 4.120 -0.002 0.000 0.286 243 V C 1.044 177.047 176.094 -0.152 0.000 1.034 243 V CA 0.572 62.658 62.300 -0.357 0.000 1.045 243 V CB 1.535 33.100 31.823 -0.430 0.000 0.974 243 V HN 0.273 nan 8.190 nan 0.000 0.480 244 K N 2.990 123.327 120.400 -0.105 0.000 2.402 244 K HA 0.548 4.867 4.320 -0.002 0.000 0.203 244 K C 0.107 176.671 176.600 -0.061 0.000 1.077 244 K CA 0.390 56.644 56.287 -0.055 0.000 1.051 244 K CB 1.510 33.997 32.500 -0.022 0.000 0.907 244 K HN 0.712 nan 8.250 nan 0.000 0.554 245 A N 0.377 123.163 122.820 -0.057 0.000 2.594 245 A HA 0.640 4.959 4.320 -0.002 0.000 0.296 245 A C -1.423 176.169 177.584 0.014 0.000 1.061 245 A CA -0.575 51.424 52.037 -0.064 0.000 0.689 245 A CB 1.577 20.453 19.000 -0.208 0.000 1.280 245 A HN -0.137 nan 8.150 nan 0.000 0.406 246 V N 1.304 121.223 119.914 0.008 0.000 2.709 246 V HA 0.568 4.687 4.120 -0.002 0.000 0.308 246 V C -0.474 175.649 176.094 0.048 0.000 1.062 246 V CA -0.486 61.837 62.300 0.038 0.000 0.901 246 V CB 1.867 33.690 31.823 0.000 0.000 1.003 246 V HN 0.938 nan 8.190 nan 0.000 0.425 247 E N 4.152 124.399 120.200 0.079 0.000 2.222 247 E HA 0.603 4.952 4.350 -0.002 0.000 0.267 247 E C -1.447 175.184 176.600 0.052 0.000 0.884 247 E CA -0.806 55.636 56.400 0.071 0.000 0.764 247 E CB 2.660 32.430 29.700 0.116 0.000 1.169 247 E HN 0.378 nan 8.360 nan 0.000 0.413 248 I N 2.442 123.040 120.570 0.045 0.000 2.406 248 I HA 0.324 4.493 4.170 -0.002 0.000 0.290 248 I C 1.079 177.222 176.117 0.043 0.000 0.999 248 I CA 0.119 61.439 61.300 0.034 0.000 1.124 248 I CB 0.539 38.554 38.000 0.025 0.000 1.289 248 I HN 0.863 nan 8.210 nan 0.000 0.441 249 G N 6.740 115.556 108.800 0.025 0.000 2.596 249 G HA2 -0.405 3.554 3.960 -0.002 0.000 0.295 249 G HA3 -0.405 3.554 3.960 -0.002 0.000 0.295 249 G C 0.967 175.892 174.900 0.041 0.000 1.240 249 G CA 0.792 45.901 45.100 0.016 0.000 0.985 249 G HN 0.634 nan 8.290 nan 0.000 0.555 250 K N 2.042 122.467 120.400 0.042 0.000 2.362 250 K HA 0.164 4.483 4.320 -0.002 0.000 0.202 250 K C 2.180 178.842 176.600 0.103 0.000 1.045 250 K CA 2.372 58.702 56.287 0.073 0.000 0.936 250 K CB -1.062 31.491 32.500 0.088 0.000 0.747 250 K HN 2.184 nan 8.250 nan 0.000 0.467 251 G N -0.370 108.492 108.800 0.104 0.000 2.634 251 G HA2 -0.421 3.538 3.960 -0.002 0.000 0.309 251 G HA3 -0.421 3.538 3.960 -0.002 0.000 0.309 251 G C 1.007 175.952 174.900 0.074 0.000 1.265 251 G CA 1.662 46.813 45.100 0.085 0.000 0.998 251 G HN 0.633 nan 8.290 nan 0.000 0.551 252 V N -1.631 118.315 119.914 0.054 0.000 2.867 252 V HA 0.056 4.175 4.120 -0.002 0.000 0.260 252 V C 2.120 178.241 176.094 0.046 0.000 1.099 252 V CA 2.944 65.262 62.300 0.030 0.000 1.122 252 V CB -0.594 31.230 31.823 0.001 0.000 0.708 252 V HN 0.693 nan 8.190 nan 0.000 0.490 253 E N 0.789 121.032 120.200 0.071 0.000 2.358 253 E HA -0.040 4.308 4.350 -0.002 0.000 0.195 253 E C 2.316 178.977 176.600 0.102 0.000 1.010 253 E CA 0.889 57.336 56.400 0.077 0.000 0.856 253 E CB -0.023 29.727 29.700 0.082 0.000 0.795 253 E HN 0.698 nan 8.360 nan 0.000 0.504 254 S N 0.877 116.654 115.700 0.129 0.000 2.382 254 S HA -0.148 4.321 4.470 -0.002 0.000 0.228 254 S C 2.077 176.701 174.600 0.039 0.000 1.027 254 S CA 1.364 59.663 58.200 0.166 0.000 0.991 254 S CB -0.157 63.144 63.200 0.169 0.000 0.823 254 S HN 0.344 nan 8.310 nan 0.000 0.469 255 S N 1.229 116.936 115.700 0.012 0.000 2.547 255 S HA 0.126 4.595 4.470 -0.002 0.000 0.235 255 S C 1.166 175.767 174.600 0.001 0.000 0.980 255 S CA 0.515 58.706 58.200 -0.015 0.000 0.941 255 S CB -0.444 62.747 63.200 -0.015 0.000 0.763 255 S HN 0.444 nan 8.310 nan 0.000 0.532 256 L N 0.010 121.249 121.223 0.027 0.000 2.728 256 L HA 0.432 4.771 4.340 -0.002 0.000 0.238 256 L C -0.416 176.481 176.870 0.044 0.000 1.143 256 L CA -0.238 54.620 54.840 0.030 0.000 0.937 256 L CB 0.127 42.206 42.059 0.034 0.000 1.225 256 L HN 0.212 nan 8.230 nan 0.000 0.507 257 L N -0.126 121.133 121.223 0.059 0.000 2.332 257 L HA 0.440 4.779 4.340 -0.002 0.000 0.269 257 L C 0.112 177.016 176.870 0.058 0.000 1.016 257 L CA -0.251 54.641 54.840 0.086 0.000 0.809 257 L CB 1.423 43.591 42.059 0.182 0.000 1.280 257 L HN -0.062 nan 8.230 nan 0.000 0.447 258 K N -0.131 120.309 120.400 0.068 0.000 2.118 258 K HA 0.416 4.734 4.320 -0.002 0.000 0.254 258 K C 0.920 177.565 176.600 0.075 0.000 0.961 258 K CA -0.120 56.195 56.287 0.047 0.000 0.876 258 K CB 1.375 33.899 32.500 0.039 0.000 1.077 258 K HN 0.738 nan 8.250 nan 0.000 0.440 259 G N 0.845 109.673 108.800 0.048 0.000 2.513 259 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.219 259 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.219 259 G C 1.397 176.358 174.900 0.101 0.000 1.160 259 G CA 1.667 46.809 45.100 0.070 0.000 0.767 259 G HN 0.669 nan 8.290 nan 0.000 0.571 260 S N 0.043 115.785 115.700 0.070 0.000 2.500 260 S HA -0.010 4.459 4.470 -0.002 0.000 0.239 260 S C 1.838 176.480 174.600 0.069 0.000 0.989 260 S CA 1.686 59.923 58.200 0.062 0.000 0.951 260 S CB -0.086 63.140 63.200 0.042 0.000 0.759 260 S HN 0.652 nan 8.310 nan 0.000 0.523 261 E N -0.848 119.406 120.200 0.089 0.000 2.244 261 E HA 0.128 4.477 4.350 -0.002 0.000 0.196 261 E C 1.599 178.263 176.600 0.107 0.000 0.939 261 E CA 0.334 56.784 56.400 0.083 0.000 0.884 261 E CB -0.211 29.536 29.700 0.079 0.000 0.850 261 E HN 0.595 nan 8.360 nan 0.000 0.481 262 Y N 2.194 122.506 120.300 0.020 0.000 2.153 262 Y HA 0.018 4.567 4.550 -0.002 0.000 0.289 262 Y C 0.276 176.192 175.900 0.026 0.000 1.119 262 Y CA 0.613 58.725 58.100 0.020 0.000 1.116 262 Y CB -0.081 38.388 38.460 0.015 0.000 1.004 262 Y HN -0.163 nan 8.280 nan 0.000 0.501 263 N N 2.924 121.817 118.700 0.322 0.000 2.131 263 N HA -0.123 4.616 4.740 -0.002 0.000 0.276 263 N C -1.242 174.317 175.510 0.082 0.000 1.295 263 N CA 0.832 54.011 53.050 0.215 0.000 0.818 263 N CB -0.091 38.493 38.487 0.161 0.000 1.049 263 N HN 0.254 nan 8.380 nan 0.000 0.484 264 D N 2.612 123.057 120.400 0.075 0.000 2.316 264 D HA 0.123 4.762 4.640 -0.002 0.000 0.245 264 D C 0.392 176.802 176.300 0.185 0.000 1.171 264 D CA -0.307 53.752 54.000 0.099 0.000 0.856 264 D CB 0.834 41.689 40.800 0.092 0.000 1.090 264 D HN 0.172 nan 8.370 nan 0.000 0.476 265 L N 1.806 123.102 121.223 0.121 0.000 2.439 265 L HA 0.390 4.729 4.340 -0.002 0.000 0.261 265 L C 0.719 177.615 176.870 0.043 0.000 1.153 265 L CA -0.178 54.707 54.840 0.075 0.000 0.808 265 L CB 0.400 42.483 42.059 0.039 0.000 1.126 265 L HN 0.260 nan 8.230 nan 0.000 0.460 266 M N 1.108 120.671 119.600 -0.062 0.000 2.404 266 M HA 0.267 4.746 4.480 -0.002 0.000 0.338 266 M C -0.150 176.073 176.300 -0.128 0.000 1.150 266 M CA -0.529 54.648 55.300 -0.204 0.000 1.016 266 M CB 2.056 34.443 32.600 -0.356 0.000 1.672 266 M HN 0.505 nan 8.290 nan 0.000 0.448 267 D N 0.439 120.763 120.400 -0.128 0.000 2.481 267 D HA 0.189 4.828 4.640 -0.002 0.000 0.283 267 D C 0.818 177.068 176.300 -0.083 0.000 1.192 267 D CA 0.119 54.074 54.000 -0.075 0.000 1.100 267 D CB 0.723 41.497 40.800 -0.044 0.000 1.166 267 D HN 0.604 nan 8.370 nan 0.000 0.584 268 Q N -0.582 119.184 119.800 -0.055 0.000 2.119 268 Q HA 0.007 4.345 4.340 -0.002 0.000 0.201 268 Q C 0.102 176.067 176.000 -0.057 0.000 0.972 268 Q CA 1.095 56.869 55.803 -0.049 0.000 0.847 268 Q CB 0.314 29.034 28.738 -0.030 0.000 0.903 268 Q HN 0.136 nan 8.270 nan 0.000 0.433 269 K N -0.358 120.008 120.400 -0.056 0.000 2.984 269 K HA 0.416 4.735 4.320 -0.002 0.000 0.211 269 K C -0.889 175.682 176.600 -0.049 0.000 1.174 269 K CA -0.138 56.117 56.287 -0.052 0.000 0.978 269 K CB 1.597 34.082 32.500 -0.025 0.000 1.212 269 K HN 0.234 nan 8.250 nan 0.000 0.589 270 G N 0.954 109.688 108.800 -0.110 0.000 2.347 270 G HA2 0.003 3.961 3.960 -0.002 0.000 0.477 270 G HA3 0.003 3.961 3.960 -0.002 0.000 0.477 270 G C -1.532 173.272 174.900 -0.161 0.000 1.349 270 G CA -1.199 43.860 45.100 -0.068 0.000 1.000 270 G HN 0.097 nan 8.290 nan 0.000 0.605 271 F N 0.267 120.214 119.950 -0.005 0.000 2.384 271 F HA 0.503 5.031 4.527 0.001 0.000 0.338 271 F C 1.870 177.663 175.800 -0.011 0.000 1.103 271 F CA -0.745 57.250 58.000 -0.009 0.000 1.157 271 F CB 1.340 40.332 39.000 -0.013 0.000 1.167 271 F HN 0.312 nan 8.300 nan 0.000 0.529 272 L N 1.371 122.677 121.223 0.139 0.000 2.465 272 L HA 0.009 4.348 4.340 -0.002 0.000 0.224 272 L C 0.411 177.325 176.870 0.073 0.000 1.145 272 L CA 0.485 55.371 54.840 0.077 0.000 0.834 272 L CB -0.715 41.370 42.059 0.043 0.000 0.944 272 L HN 0.703 nan 8.230 nan 0.000 0.451 273 S N -2.436 113.323 115.700 0.099 0.000 2.588 273 S HA 0.330 4.799 4.470 -0.002 0.000 0.269 273 S C -0.666 173.931 174.600 -0.006 0.000 1.157 273 S CA -0.942 57.277 58.200 0.031 0.000 0.824 273 S CB 1.870 65.065 63.200 -0.008 0.000 1.126 273 S HN 0.022 nan 8.310 nan 0.000 0.464 274 N N -0.357 118.305 118.700 -0.063 0.000 2.679 274 N HA 0.329 5.068 4.740 -0.002 0.000 0.302 274 N C 0.570 175.987 175.510 -0.155 0.000 1.941 274 N CA -0.525 52.449 53.050 -0.126 0.000 0.875 274 N CB 0.236 38.670 38.487 -0.088 0.000 1.278 274 N HN 0.585 nan 8.380 nan 0.000 0.490 275 R N -0.835 119.519 120.500 -0.243 0.000 2.235 275 R HA 0.106 4.445 4.340 -0.002 0.000 0.213 275 R C 1.083 177.208 176.300 -0.290 0.000 1.059 275 R CA 0.681 56.580 56.100 -0.335 0.000 0.997 275 R CB 0.147 30.054 30.300 -0.654 0.000 0.884 275 R HN 0.174 nan 8.270 nan 0.000 0.462 276 S N -0.064 115.491 115.700 -0.242 0.000 2.481 276 S HA 0.015 4.484 4.470 -0.002 0.000 0.231 276 S C 1.296 175.853 174.600 -0.072 0.000 0.996 276 S CA 0.899 59.037 58.200 -0.103 0.000 0.942 276 S CB 0.245 63.360 63.200 -0.142 0.000 0.768 276 S HN 0.670 nan 8.310 nan 0.000 0.520 277 G N 0.529 109.272 108.800 -0.095 0.000 2.176 277 G HA2 -0.073 3.886 3.960 -0.002 0.000 0.252 277 G HA3 -0.073 3.886 3.960 -0.002 0.000 0.252 277 G C 0.911 175.766 174.900 -0.074 0.000 1.024 277 G CA 0.371 45.435 45.100 -0.060 0.000 0.755 277 G HN 1.310 nan 8.290 nan 0.000 0.507 278 G N -3.154 105.571 108.800 -0.125 0.000 2.179 278 G HA2 -0.013 3.946 3.960 -0.002 0.000 0.260 278 G HA3 -0.013 3.946 3.960 -0.002 0.000 0.260 278 G C 0.327 175.160 174.900 -0.111 0.000 0.977 278 G CA 0.613 45.637 45.100 -0.127 0.000 0.641 278 G HN 1.766 nan 8.290 nan 0.000 0.533 279 V N 1.011 120.871 119.914 -0.091 0.000 2.407 279 V HA 0.747 4.865 4.120 -0.002 0.000 0.291 279 V C -0.378 175.682 176.094 -0.056 0.000 1.018 279 V CA -0.748 61.516 62.300 -0.060 0.000 0.842 279 V CB 1.640 33.445 31.823 -0.030 0.000 0.996 279 V HN 0.489 nan 8.190 nan 0.000 0.426 280 L N 4.473 125.664 121.223 -0.054 0.000 2.376 280 L HA 0.863 5.202 4.340 -0.002 0.000 0.275 280 L C 0.745 177.613 176.870 -0.005 0.000 0.987 280 L CA 1.020 55.844 54.840 -0.027 0.000 0.828 280 L CB 1.472 43.503 42.059 -0.046 0.000 1.249 280 L HN 0.880 nan 8.230 nan 0.000 0.409 281 G N 3.156 111.957 108.800 0.001 0.000 2.168 281 G HA2 -0.044 3.915 3.960 -0.002 0.000 0.257 281 G HA3 -0.044 3.915 3.960 -0.002 0.000 0.257 281 G C 1.033 175.920 174.900 -0.021 0.000 0.997 281 G CA 0.593 45.688 45.100 -0.008 0.000 0.708 281 G HN 2.132 nan 8.290 nan 0.000 0.520 282 G N -1.947 106.841 108.800 -0.020 0.000 2.141 282 G HA2 -0.160 3.798 3.960 -0.002 0.000 0.242 282 G HA3 -0.160 3.798 3.960 -0.002 0.000 0.242 282 G C 0.151 175.038 174.900 -0.022 0.000 0.982 282 G CA 1.071 46.156 45.100 -0.025 0.000 0.662 282 G HN 1.246 nan 8.290 nan 0.000 0.527 283 M N 0.921 120.511 119.600 -0.016 0.000 2.572 283 M HA 0.512 4.991 4.480 -0.002 0.000 0.299 283 M C 0.664 176.955 176.300 -0.014 0.000 1.205 283 M CA -0.522 54.772 55.300 -0.010 0.000 0.876 283 M CB 2.307 34.907 32.600 0.000 0.000 1.728 283 M HN 0.450 nan 8.290 nan 0.000 0.458 284 S N 0.908 116.602 115.700 -0.010 0.000 2.549 284 S HA 0.088 4.557 4.470 -0.002 0.000 0.286 284 S C 0.365 174.958 174.600 -0.011 0.000 1.314 284 S CA -0.271 57.918 58.200 -0.019 0.000 1.062 284 S CB 0.141 63.336 63.200 -0.009 0.000 0.865 284 S HN 0.835 nan 8.310 nan 0.000 0.498 285 N N 1.524 120.195 118.700 -0.049 0.000 2.205 285 N HA 0.244 4.983 4.740 -0.002 0.000 0.201 285 N C 1.156 176.701 175.510 0.059 0.000 1.128 285 N CA 0.306 53.342 53.050 -0.023 0.000 0.867 285 N CB 0.023 38.358 38.487 -0.253 0.000 0.996 285 N HN 1.136 nan 8.380 nan 0.000 0.503 286 G N -0.500 108.314 108.800 0.024 0.000 2.254 286 G HA2 -0.248 3.710 3.960 -0.002 0.000 0.225 286 G HA3 -0.248 3.710 3.960 -0.002 0.000 0.225 286 G C -0.092 174.825 174.900 0.029 0.000 1.003 286 G CA 0.025 45.159 45.100 0.057 0.000 0.622 286 G HN 0.359 nan 8.290 nan 0.000 0.507 287 E N 1.464 121.649 120.200 -0.025 0.000 2.351 287 E HA 0.398 4.747 4.350 -0.002 0.000 0.255 287 E C 0.599 177.169 176.600 -0.051 0.000 1.188 287 E CA -0.444 55.934 56.400 -0.037 0.000 0.940 287 E CB 0.277 29.912 29.700 -0.108 0.000 1.094 287 E HN 0.635 nan 8.360 nan 0.000 0.474 288 E N 0.570 120.744 120.200 -0.044 0.000 2.442 288 E HA 0.050 4.399 4.350 -0.002 0.000 0.262 288 E C -0.105 176.462 176.600 -0.056 0.000 1.004 288 E CA 0.262 56.632 56.400 -0.050 0.000 0.928 288 E CB 0.362 30.036 29.700 -0.043 0.000 0.937 288 E HN 0.266 nan 8.360 nan 0.000 0.446 289 I N 4.105 124.642 120.570 -0.055 0.000 2.325 289 I HA 0.131 4.300 4.170 -0.002 0.000 0.291 289 I C -0.168 175.927 176.117 -0.037 0.000 1.019 289 I CA -0.381 60.891 61.300 -0.046 0.000 1.302 289 I CB 0.507 38.483 38.000 -0.040 0.000 1.401 289 I HN 0.265 nan 8.210 nan 0.000 0.485 290 I N 7.719 128.276 120.570 -0.023 0.000 2.378 290 I HA 0.459 4.628 4.170 -0.002 0.000 0.291 290 I C -0.264 175.856 176.117 0.006 0.000 0.992 290 I CA -0.632 60.666 61.300 -0.004 0.000 1.154 290 I CB 1.709 39.714 38.000 0.008 0.000 1.315 290 I HN 0.141 nan 8.210 nan 0.000 0.448 291 V N 7.012 126.934 119.914 0.012 0.000 2.686 291 V HA 0.514 4.633 4.120 -0.002 0.000 0.306 291 V C -0.159 175.949 176.094 0.022 0.000 1.065 291 V CA -0.841 61.471 62.300 0.020 0.000 0.894 291 V CB 2.706 34.539 31.823 0.018 0.000 1.004 291 V HN 0.632 nan 8.190 nan 0.000 0.424 292 R N 2.561 123.080 120.500 0.033 0.000 2.437 292 R HA 0.787 5.126 4.340 -0.002 0.000 0.310 292 R C -1.458 174.867 176.300 0.042 0.000 0.955 292 R CA -0.613 55.499 56.100 0.019 0.000 0.851 292 R CB 2.329 32.653 30.300 0.039 0.000 1.161 292 R HN 0.542 nan 8.270 nan 0.000 0.446 293 V N 3.535 123.448 119.914 -0.002 0.000 2.409 293 V HA 0.253 4.371 4.120 -0.002 0.000 0.291 293 V C -0.673 175.362 176.094 -0.098 0.000 1.020 293 V CA -0.979 61.302 62.300 -0.032 0.000 0.848 293 V CB 1.452 33.242 31.823 -0.055 0.000 0.990 293 V HN 0.719 nan 8.190 nan 0.000 0.430 294 H N 4.504 123.504 119.070 -0.117 0.000 2.552 294 H HA 0.598 5.153 4.556 -0.002 0.000 0.311 294 H C -0.903 174.339 175.328 -0.144 0.000 1.071 294 H CA -0.199 55.832 56.048 -0.029 0.000 1.307 294 H CB 0.697 30.450 29.762 -0.016 0.000 1.416 294 H HN 0.498 nan 8.280 nan 0.000 0.464 295 F N 2.385 122.384 119.950 0.080 0.000 2.458 295 F HA 0.292 4.818 4.527 -0.002 0.000 0.336 295 F C 0.659 176.496 175.800 0.062 0.000 1.114 295 F CA -1.207 56.830 58.000 0.061 0.000 0.987 295 F CB 1.177 40.197 39.000 0.034 0.000 1.130 295 F HN 0.451 nan 8.300 nan 0.000 0.458 296 K N 3.366 123.892 120.400 0.210 0.000 2.118 296 K HA 0.482 4.801 4.320 -0.002 0.000 0.240 296 K C -2.748 173.937 176.600 0.143 0.000 1.035 296 K CA -1.537 54.834 56.287 0.140 0.000 0.899 296 K CB 0.002 32.554 32.500 0.087 0.000 1.085 296 K HN 0.238 nan 8.250 nan 0.000 0.498 297 P HA 0.018 nan 4.420 nan 0.000 0.278 297 P C -0.690 176.659 177.300 0.082 0.000 1.238 297 P CA -0.276 62.877 63.100 0.088 0.000 0.794 297 P CB 0.610 32.355 31.700 0.074 0.000 0.955 298 T N 5.144 119.746 114.554 0.080 0.000 2.891 298 T HA 0.002 4.350 4.350 -0.002 0.000 0.296 298 T C -1.369 173.370 174.700 0.066 0.000 1.025 298 T CA -0.118 62.025 62.100 0.071 0.000 1.149 298 T CB -0.608 68.309 68.868 0.081 0.000 1.007 298 T HN 0.384 nan 8.240 nan 0.000 0.528 299 P HA -0.019 nan 4.420 nan 0.000 0.216 299 P C 0.599 177.984 177.300 0.141 0.000 1.153 299 P CA 0.664 63.798 63.100 0.056 0.000 0.848 299 P CB 0.253 31.892 31.700 -0.103 0.000 0.787 300 S N 0.216 115.997 115.700 0.135 0.000 2.416 300 S HA 0.440 4.909 4.470 -0.002 0.000 0.287 300 S C -0.058 174.529 174.600 -0.022 0.000 1.139 300 S CA -0.708 57.506 58.200 0.024 0.000 1.058 300 S CB -1.134 62.032 63.200 -0.057 0.000 0.967 300 S HN -0.021 nan 8.310 nan 0.000 0.495 301 I N 2.265 122.855 120.570 0.033 0.000 2.785 301 I HA 0.459 4.628 4.170 -0.002 0.000 0.302 301 I C 0.846 177.222 176.117 0.431 0.000 1.069 301 I CA -1.144 60.303 61.300 0.245 0.000 1.045 301 I CB 1.448 39.574 38.000 0.209 0.000 1.236 301 I HN 0.588 nan 8.210 nan 0.000 0.429 302 F N 1.691 121.917 119.950 0.460 0.000 2.120 302 F HA -0.143 4.383 4.527 -0.002 0.000 0.300 302 F C 1.668 177.516 175.800 0.079 0.000 1.095 302 F CA 0.887 59.046 58.000 0.265 0.000 1.249 302 F CB 0.263 39.288 39.000 0.041 0.000 0.995 302 F HN 0.641 nan 8.300 nan 0.000 0.480 303 Q N 1.188 121.172 119.800 0.306 0.000 2.394 303 Q HA -0.054 4.285 4.340 -0.002 0.000 0.303 303 Q C -2.204 173.861 176.000 0.109 0.000 1.117 303 Q CA -1.388 54.491 55.803 0.127 0.000 0.966 303 Q CB -0.248 28.569 28.738 0.133 0.000 1.275 303 Q HN 0.058 nan 8.270 nan 0.000 0.429 304 P HA -0.067 nan 4.420 nan 0.000 0.265 304 P C -0.973 176.348 177.300 0.036 0.000 1.193 304 P CA 0.634 63.756 63.100 0.037 0.000 0.765 304 P CB 0.590 32.296 31.700 0.010 0.000 0.823 305 Q N 2.138 121.953 119.800 0.024 0.000 2.552 305 Q HA 0.690 5.028 4.340 -0.002 0.000 0.289 305 Q C -0.400 175.598 176.000 -0.003 0.000 1.097 305 Q CA -0.933 54.879 55.803 0.014 0.000 0.812 305 Q CB 2.721 31.466 28.738 0.012 0.000 1.460 305 Q HN 0.328 nan 8.270 nan 0.000 0.452 306 R N -0.723 119.773 120.500 -0.006 0.000 2.707 306 R HA 0.610 4.949 4.340 -0.002 0.000 0.272 306 R C -0.540 175.748 176.300 -0.020 0.000 1.011 306 R CA -0.188 55.902 56.100 -0.016 0.000 0.893 306 R CB 2.262 32.553 30.300 -0.013 0.000 1.233 306 R HN 0.807 nan 8.270 nan 0.000 0.464 307 T N 0.075 114.611 114.554 -0.030 0.000 3.423 307 T HA 0.326 4.675 4.350 -0.002 0.000 0.072 307 T C -1.505 173.168 174.700 -0.046 0.000 0.428 307 T CA 0.070 62.147 62.100 -0.038 0.000 0.528 307 T CB -0.115 68.740 68.868 -0.022 0.000 0.680 307 T HN 0.471 nan 8.240 nan 0.000 0.174 308 I N 1.424 121.974 120.570 -0.034 0.000 2.890 308 I HA 0.409 4.578 4.170 -0.002 0.000 0.301 308 I C -1.573 174.499 176.117 -0.075 0.000 1.579 308 I CA -0.693 60.590 61.300 -0.028 0.000 0.959 308 I CB 1.923 39.927 38.000 0.007 0.000 1.368 308 I HN 0.832 nan 8.210 nan 0.000 0.536 309 D N 4.647 124.944 120.400 -0.171 0.000 2.570 309 D HA 0.328 4.967 4.640 -0.002 0.000 0.266 309 D C 1.096 176.907 176.300 -0.815 0.000 1.182 309 D CA -0.259 53.474 54.000 -0.445 0.000 1.088 309 D CB 0.841 41.456 40.800 -0.309 0.000 1.186 309 D HN 0.532 nan 8.370 nan 0.000 0.618 310 I N -0.423 119.577 120.570 -0.950 0.000 2.333 310 I HA -0.133 4.036 4.170 -0.002 0.000 0.246 310 I C 1.326 177.206 176.117 -0.394 0.000 1.106 310 I CA 0.684 61.409 61.300 -0.959 0.000 1.411 310 I CB -0.358 37.195 38.000 -0.746 0.000 1.082 310 I HN 0.172 nan 8.210 nan 0.000 0.420 311 N N 1.156 119.712 118.700 -0.240 0.000 2.276 311 N HA 0.100 4.839 4.740 -0.002 0.000 0.212 311 N C 1.034 176.550 175.510 0.010 0.000 1.127 311 N CA 0.707 53.712 53.050 -0.075 0.000 0.834 311 N CB 0.846 39.295 38.487 -0.063 0.000 1.014 311 N HN 0.431 nan 8.380 nan 0.000 0.491 312 G N 1.142 109.962 108.800 0.033 0.000 2.249 312 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.273 312 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.273 312 G C 0.273 175.183 174.900 0.018 0.000 1.036 312 G CA 0.441 45.586 45.100 0.075 0.000 0.824 312 G HN 0.440 nan 8.290 nan 0.000 0.504 313 N N -0.678 118.005 118.700 -0.028 0.000 2.592 313 N HA 0.448 5.187 4.740 -0.002 0.000 0.290 313 N C -0.282 175.205 175.510 -0.039 0.000 1.364 313 N CA -0.740 52.291 53.050 -0.032 0.000 0.878 313 N CB 0.406 38.864 38.487 -0.048 0.000 1.104 313 N HN 0.088 nan 8.380 nan 0.000 0.485 314 E N 0.601 120.775 120.200 -0.044 0.000 2.187 314 E HA 0.408 4.757 4.350 -0.002 0.000 0.268 314 E C -0.895 175.672 176.600 -0.056 0.000 0.896 314 E CA -0.411 55.964 56.400 -0.042 0.000 0.766 314 E CB 1.562 31.244 29.700 -0.030 0.000 1.142 314 E HN 0.638 nan 8.360 nan 0.000 0.408 315 C N 0.145 119.411 119.300 -0.058 0.000 3.318 315 C HA 0.668 5.127 4.460 -0.002 0.000 0.322 315 C C -0.313 174.645 174.990 -0.053 0.000 1.398 315 C CA -0.997 57.982 59.018 -0.065 0.000 1.339 315 C CB 1.674 29.357 27.740 -0.096 0.000 1.668 315 C HN 0.838 nan 8.230 nan 0.000 0.462 316 E N -0.871 119.298 120.200 -0.051 0.000 2.221 316 E HA 0.586 4.935 4.350 -0.002 0.000 0.268 316 E C -0.905 175.668 176.600 -0.044 0.000 0.933 316 E CA -0.512 55.864 56.400 -0.038 0.000 0.809 316 E CB 2.028 31.711 29.700 -0.028 0.000 1.190 316 E HN 0.870 nan 8.360 nan 0.000 0.406 317 C N 5.335 124.616 119.300 -0.031 0.000 3.101 317 C HA 0.315 4.773 4.460 -0.002 0.000 0.253 317 C C -0.184 174.807 174.990 0.002 0.000 1.754 317 C CA -0.486 58.512 59.018 -0.034 0.000 1.756 317 C CB -0.743 26.970 27.740 -0.046 0.000 3.227 317 C HN 0.626 nan 8.230 nan 0.000 0.483 318 L N 3.236 124.469 121.223 0.017 0.000 2.388 318 L HA 0.311 4.649 4.340 -0.002 0.000 0.252 318 L C -0.069 176.858 176.870 0.096 0.000 1.357 318 L CA 0.768 55.643 54.840 0.059 0.000 1.214 318 L CB -0.683 41.400 42.059 0.038 0.000 1.392 318 L HN 0.416 nan 8.230 nan 0.000 0.432 319 L N 4.003 125.296 121.223 0.118 0.000 2.638 319 L HA -0.029 4.309 4.340 -0.002 0.000 0.273 319 L C 0.692 177.660 176.870 0.163 0.000 1.147 319 L CA -0.047 54.875 54.840 0.137 0.000 0.941 319 L CB -0.268 41.840 42.059 0.081 0.000 1.251 319 L HN 0.408 nan 8.230 nan 0.000 0.479 320 K N 2.633 123.015 120.400 -0.030 0.000 2.219 320 K HA 0.567 4.886 4.320 -0.002 0.000 0.258 320 K C 0.607 176.697 176.600 -0.851 0.000 1.008 320 K CA 0.364 56.447 56.287 -0.340 0.000 0.928 320 K CB 0.553 32.906 32.500 -0.245 0.000 0.983 320 K HN 0.712 nan 8.250 nan 0.000 0.484 321 G N 0.741 108.640 108.800 -1.502 0.000 2.755 321 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.686 321 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.686 321 G C -0.927 173.200 174.900 -1.287 0.000 1.427 321 G CA -0.803 43.601 45.100 -1.160 0.000 0.873 321 G HN 0.416 nan 8.290 nan 0.000 0.580 322 R N 0.865 121.046 120.500 -0.532 0.000 2.801 322 R HA 0.677 5.016 4.340 -0.002 0.000 0.273 322 R C 0.621 176.525 176.300 -0.660 0.000 1.080 322 R CA 0.143 56.024 56.100 -0.365 0.000 1.197 322 R CB 0.292 30.585 30.300 -0.012 0.000 1.109 322 R HN 0.719 nan 8.270 nan 0.000 0.535 323 H N -1.079 118.049 119.070 0.096 0.000 3.016 323 H HA 0.119 4.674 4.556 -0.002 0.000 0.362 323 H C -1.031 174.350 175.328 0.088 0.000 1.233 323 H CA -0.900 55.197 56.048 0.081 0.000 1.124 323 H CB 1.461 31.280 29.762 0.095 0.000 1.850 323 H HN 0.560 nan 8.280 nan 0.000 0.549 324 D N 3.523 124.040 120.400 0.194 0.000 2.502 324 D HA -0.033 4.606 4.640 -0.002 0.000 0.249 324 D C -1.349 175.020 176.300 0.116 0.000 1.188 324 D CA -0.692 53.377 54.000 0.115 0.000 0.890 324 D CB 1.005 41.851 40.800 0.077 0.000 1.140 324 D HN 0.282 nan 8.370 nan 0.000 0.505 325 P HA -0.001 nan 4.420 nan 0.000 0.229 325 P C 0.490 177.821 177.300 0.052 0.000 1.160 325 P CA 0.147 63.300 63.100 0.089 0.000 0.777 325 P CB 0.434 32.187 31.700 0.089 0.000 0.814 326 C N 1.289 120.600 119.300 0.018 0.000 3.226 326 C HA 0.282 4.741 4.460 -0.002 0.000 0.365 326 C C 1.798 176.733 174.990 -0.092 0.000 1.027 326 C CA -0.799 58.203 59.018 -0.027 0.000 1.319 326 C CB -1.321 26.395 27.740 -0.041 0.000 1.718 326 C HN 0.244 nan 8.230 nan 0.000 0.554 327 I N 2.600 123.121 120.570 -0.083 0.000 2.700 327 I HA 0.051 4.220 4.170 -0.002 0.000 0.261 327 I C 2.013 177.857 176.117 -0.455 0.000 1.219 327 I CA 1.847 63.061 61.300 -0.143 0.000 1.463 327 I CB -0.413 37.583 38.000 -0.007 0.000 1.092 327 I HN 0.587 nan 8.210 nan 0.000 0.452 328 A N 2.290 124.740 122.820 -0.617 0.000 1.972 328 A HA -0.097 4.222 4.320 -0.002 0.000 0.219 328 A C 2.291 179.512 177.584 -0.605 0.000 1.169 328 A CA 1.631 53.000 52.037 -1.113 0.000 0.635 328 A CB -0.712 17.962 19.000 -0.543 0.000 0.810 328 A HN 0.538 nan 8.150 nan 0.000 0.446 329 I N -1.062 119.313 120.570 -0.325 0.000 2.090 329 I HA -0.272 3.897 4.170 -0.002 0.000 0.236 329 I C 2.722 178.805 176.117 -0.057 0.000 1.064 329 I CA 1.695 62.882 61.300 -0.188 0.000 1.324 329 I CB -0.368 37.467 38.000 -0.275 0.000 1.044 329 I HN 0.233 nan 8.210 nan 0.000 0.399 330 R N 0.656 121.097 120.500 -0.097 0.000 2.189 330 R HA -0.048 4.291 4.340 -0.002 0.000 0.218 330 R C 2.327 178.627 176.300 0.001 0.000 1.074 330 R CA 1.017 57.126 56.100 0.015 0.000 0.991 330 R CB -0.485 29.808 30.300 -0.012 0.000 0.883 330 R HN 0.474 nan 8.270 nan 0.000 0.457 331 G N 0.424 109.130 108.800 -0.158 0.000 2.422 331 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.218 331 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.218 331 G C 1.473 176.428 174.900 0.093 0.000 1.140 331 G CA 0.891 45.943 45.100 -0.080 0.000 0.775 331 G HN 0.435 nan 8.290 nan 0.000 0.545 332 S N 0.412 116.117 115.700 0.009 0.000 2.382 332 S HA -0.104 4.365 4.470 -0.002 0.000 0.228 332 S C 2.257 176.896 174.600 0.066 0.000 1.027 332 S CA 1.373 59.630 58.200 0.094 0.000 0.991 332 S CB -0.483 62.766 63.200 0.083 0.000 0.823 332 S HN 0.099 nan 8.310 nan 0.000 0.469 333 V N 1.740 121.680 119.914 0.042 0.000 2.358 333 V HA -0.107 4.012 4.120 -0.002 0.000 0.246 333 V C 2.666 178.771 176.094 0.020 0.000 1.047 333 V CA 1.548 63.836 62.300 -0.019 0.000 1.035 333 V CB -0.764 31.047 31.823 -0.020 0.000 0.658 333 V HN 0.468 nan 8.190 nan 0.000 0.452 334 V N -1.112 118.840 119.914 0.064 0.000 2.427 334 V HA -0.261 3.857 4.120 -0.002 0.000 0.248 334 V C 2.516 178.660 176.094 0.084 0.000 1.051 334 V CA 2.057 64.403 62.300 0.077 0.000 1.048 334 V CB -0.785 31.104 31.823 0.110 0.000 0.666 334 V HN 0.631 nan 8.190 nan 0.000 0.456 335 C N -0.245 119.124 119.300 0.115 0.000 2.425 335 C HA -0.166 4.293 4.460 -0.002 0.000 0.277 335 C C 2.745 177.770 174.990 0.057 0.000 1.280 335 C CA 1.326 60.404 59.018 0.101 0.000 1.744 335 C CB -0.853 26.972 27.740 0.142 0.000 1.989 335 C HN 0.684 nan 8.230 nan 0.000 0.491 336 E N 1.034 121.257 120.200 0.040 0.000 2.051 336 E HA -0.186 4.163 4.350 -0.002 0.000 0.192 336 E C 2.139 178.740 176.600 0.000 0.000 0.991 336 E CA 1.628 58.033 56.400 0.008 0.000 0.799 336 E CB -0.024 29.665 29.700 -0.018 0.000 0.748 336 E HN 0.598 nan 8.360 nan 0.000 0.449 337 S N 0.758 116.461 115.700 0.004 0.000 2.368 337 S HA -0.135 4.334 4.470 -0.002 0.000 0.225 337 S C 1.990 176.605 174.600 0.024 0.000 1.030 337 S CA 0.914 59.117 58.200 0.004 0.000 0.999 337 S CB -0.226 62.979 63.200 0.007 0.000 0.844 337 S HN 0.267 nan 8.310 nan 0.000 0.459 338 L N 0.611 121.856 121.223 0.037 0.000 2.093 338 L HA -0.076 4.263 4.340 -0.002 0.000 0.208 338 L C 2.378 179.267 176.870 0.031 0.000 1.085 338 L CA 0.678 55.543 54.840 0.043 0.000 0.755 338 L CB -0.466 41.623 42.059 0.050 0.000 0.904 338 L HN 0.275 nan 8.230 nan 0.000 0.435 339 L N 0.152 121.388 121.223 0.022 0.000 2.093 339 L HA -0.110 4.229 4.340 -0.002 0.000 0.208 339 L C 2.615 179.489 176.870 0.007 0.000 1.085 339 L CA 1.916 56.763 54.840 0.011 0.000 0.755 339 L CB -0.683 41.377 42.059 0.002 0.000 0.904 339 L HN 0.134 nan 8.230 nan 0.000 0.435 340 A N -0.595 122.227 122.820 0.004 0.000 1.902 340 A HA -0.164 4.154 4.320 -0.002 0.000 0.217 340 A C 2.258 179.855 177.584 0.022 0.000 1.181 340 A CA 1.965 54.004 52.037 0.003 0.000 0.623 340 A CB -0.844 18.152 19.000 -0.008 0.000 0.818 340 A HN 0.488 nan 8.150 nan 0.000 0.443 341 L N -0.685 120.559 121.223 0.035 0.000 2.056 341 L HA -0.149 4.190 4.340 -0.002 0.000 0.207 341 L C 2.543 179.440 176.870 0.046 0.000 1.078 341 L CA 1.017 55.889 54.840 0.053 0.000 0.749 341 L CB -0.486 41.612 42.059 0.066 0.000 0.901 341 L HN 0.248 nan 8.230 nan 0.000 0.433 342 V N -0.497 119.438 119.914 0.034 0.000 2.270 342 V HA -0.284 3.835 4.120 -0.002 0.000 0.245 342 V C 2.382 178.487 176.094 0.019 0.000 1.043 342 V CA 1.428 63.743 62.300 0.026 0.000 1.014 342 V CB -0.408 31.426 31.823 0.018 0.000 0.645 342 V HN 0.240 nan 8.190 nan 0.000 0.447 343 L N 0.429 121.661 121.223 0.014 0.000 2.079 343 L HA -0.126 4.212 4.340 -0.002 0.000 0.210 343 L C 2.523 179.404 176.870 0.018 0.000 1.081 343 L CA 2.275 57.120 54.840 0.009 0.000 0.752 343 L CB -1.161 40.898 42.059 -0.000 0.000 0.896 343 L HN 0.302 nan 8.230 nan 0.000 0.433 344 A N -1.210 121.627 122.820 0.029 0.000 1.898 344 A HA -0.234 4.085 4.320 -0.002 0.000 0.216 344 A C 2.125 179.744 177.584 0.058 0.000 1.181 344 A CA 1.675 53.738 52.037 0.042 0.000 0.620 344 A CB -0.683 18.348 19.000 0.052 0.000 0.819 344 A HN 0.445 nan 8.150 nan 0.000 0.442 345 D N -0.566 119.868 120.400 0.057 0.000 2.104 345 D HA -0.163 4.476 4.640 -0.002 0.000 0.194 345 D C 1.951 178.267 176.300 0.026 0.000 0.994 345 D CA 1.446 55.484 54.000 0.064 0.000 0.830 345 D CB -0.192 40.635 40.800 0.045 0.000 0.959 345 D HN 0.233 nan 8.370 nan 0.000 0.452 346 M N 0.041 119.644 119.600 0.005 0.000 2.159 346 M HA -0.102 4.376 4.480 -0.002 0.000 0.263 346 M C 2.336 178.640 176.300 0.008 0.000 1.063 346 M CA 0.565 55.857 55.300 -0.014 0.000 1.110 346 M CB -0.845 31.750 32.600 -0.010 0.000 1.374 346 M HN -0.001 nan 8.290 nan 0.000 0.411 347 V N 0.452 120.382 119.914 0.027 0.000 2.407 347 V HA -0.240 3.879 4.120 -0.002 0.000 0.248 347 V C 2.465 178.597 176.094 0.064 0.000 1.055 347 V CA 1.308 63.628 62.300 0.034 0.000 1.049 347 V CB -0.561 31.279 31.823 0.027 0.000 0.662 347 V HN 0.400 nan 8.190 nan 0.000 0.455 348 L N -1.010 120.278 121.223 0.107 0.000 2.072 348 L HA -0.098 4.240 4.340 -0.002 0.000 0.205 348 L C 2.321 179.357 176.870 0.277 0.000 1.079 348 L CA 1.271 56.239 54.840 0.213 0.000 0.752 348 L CB -0.445 41.802 42.059 0.313 0.000 0.906 348 L HN 0.277 nan 8.230 nan 0.000 0.436 349 L N -0.083 121.182 121.223 0.069 0.000 2.191 349 L HA -0.191 4.148 4.340 -0.002 0.000 0.212 349 L C 2.122 178.994 176.870 0.004 0.000 1.103 349 L CA 0.984 55.713 54.840 -0.184 0.000 0.769 349 L CB -0.555 41.261 42.059 -0.404 0.000 0.908 349 L HN 0.338 nan 8.230 nan 0.000 0.438 350 N N 0.269 119.002 118.700 0.055 0.000 2.459 350 N HA -0.102 4.636 4.740 -0.002 0.000 0.181 350 N C 1.684 177.323 175.510 0.214 0.000 1.046 350 N CA 0.602 53.717 53.050 0.108 0.000 0.904 350 N CB -0.079 38.460 38.487 0.088 0.000 0.964 350 N HN 0.254 nan 8.380 nan 0.000 0.444 351 L N -0.317 121.021 121.223 0.192 0.000 2.450 351 L HA -0.084 4.255 4.340 -0.002 0.000 0.224 351 L C 1.809 178.909 176.870 0.385 0.000 1.149 351 L CA 1.373 56.346 54.840 0.222 0.000 0.816 351 L CB -0.678 41.461 42.059 0.133 0.000 0.932 351 L HN 0.386 nan 8.230 nan 0.000 0.449 352 T N -6.238 108.492 114.554 0.293 0.000 3.081 352 T HA 0.055 4.404 4.350 -0.002 0.000 0.250 352 T C 1.879 176.656 174.700 0.128 0.000 1.100 352 T CA 0.491 62.725 62.100 0.223 0.000 1.038 352 T CB 0.214 69.195 68.868 0.189 0.000 0.962 352 T HN 0.107 nan 8.240 nan 0.000 0.516 353 S N 1.691 117.464 115.700 0.121 0.000 2.359 353 S HA 0.008 4.477 4.470 -0.002 0.000 0.224 353 S C 0.781 175.247 174.600 -0.223 0.000 1.035 353 S CA 1.011 59.192 58.200 -0.032 0.000 1.018 353 S CB -0.156 63.058 63.200 0.023 0.000 0.876 353 S HN 0.625 nan 8.310 nan 0.000 0.448 354 K N 0.088 120.131 120.400 -0.595 0.000 2.259 354 K HA 0.379 4.698 4.320 -0.002 0.000 0.252 354 K C 0.417 176.801 176.600 -0.360 0.000 0.936 354 K CA -0.509 55.428 56.287 -0.582 0.000 0.810 354 K CB 1.667 33.638 32.500 -0.882 0.000 1.143 354 K HN -0.097 nan 8.250 nan 0.000 0.427 355 I N 3.133 123.603 120.570 -0.167 0.000 2.335 355 I HA -0.285 3.884 4.170 -0.002 0.000 0.251 355 I C 2.124 178.238 176.117 -0.006 0.000 1.129 355 I CA 1.779 63.048 61.300 -0.051 0.000 1.402 355 I CB -0.221 37.761 38.000 -0.030 0.000 1.069 355 I HN 0.784 nan 8.210 nan 0.000 0.424 356 E N -0.679 119.494 120.200 -0.045 0.000 2.204 356 E HA -0.275 4.074 4.350 -0.002 0.000 0.195 356 E C 2.092 178.824 176.600 0.219 0.000 0.990 356 E CA 1.453 57.892 56.400 0.064 0.000 0.821 356 E CB -0.881 28.854 29.700 0.058 0.000 0.750 356 E HN 0.686 nan 8.360 nan 0.000 0.477 357 Y N 0.434 120.765 120.300 0.051 0.000 2.200 357 Y HA -0.149 4.399 4.550 -0.003 0.000 0.290 357 Y C 2.283 178.228 175.900 0.075 0.000 1.137 357 Y CA 0.013 58.143 58.100 0.051 0.000 1.163 357 Y CB -0.001 38.491 38.460 0.053 0.000 0.988 357 Y HN 0.045 nan 8.280 nan 0.000 0.518 358 L N 0.632 122.021 121.223 0.277 0.000 2.017 358 L HA -0.213 4.126 4.340 -0.002 0.000 0.208 358 L C 2.171 179.227 176.870 0.309 0.000 1.073 358 L CA 1.724 56.755 54.840 0.318 0.000 0.745 358 L CB -0.745 41.465 42.059 0.252 0.000 0.894 358 L HN 0.049 nan 8.230 nan 0.000 0.432 359 K N -1.100 119.417 120.400 0.196 0.000 2.063 359 K HA -0.148 4.171 4.320 -0.002 0.000 0.208 359 K C 2.052 178.730 176.600 0.131 0.000 1.048 359 K CA 1.823 58.201 56.287 0.152 0.000 0.928 359 K CB -0.472 32.087 32.500 0.098 0.000 0.713 359 K HN 0.311 nan 8.250 nan 0.000 0.442 360 T N 1.684 116.309 114.554 0.118 0.000 2.708 360 T HA -0.096 4.252 4.350 -0.002 0.000 0.266 360 T C 1.930 176.643 174.700 0.022 0.000 1.037 360 T CA 1.199 63.341 62.100 0.070 0.000 1.146 360 T CB -0.153 68.758 68.868 0.073 0.000 0.865 360 T HN 0.140 nan 8.240 nan 0.000 0.435 361 I N -0.721 119.844 120.570 -0.010 0.000 2.353 361 I HA -0.107 4.062 4.170 -0.002 0.000 0.248 361 I C 2.021 177.994 176.117 -0.240 0.000 1.119 361 I CA 1.381 62.584 61.300 -0.163 0.000 1.417 361 I CB -0.240 37.593 38.000 -0.277 0.000 1.078 361 I HN 0.244 nan 8.210 nan 0.000 0.421 362 Y N 0.636 120.952 120.300 0.026 0.000 2.262 362 Y HA 0.007 4.555 4.550 -0.002 0.000 0.295 362 Y C 2.286 178.195 175.900 0.015 0.000 1.121 362 Y CA 0.800 58.911 58.100 0.018 0.000 1.144 362 Y CB -0.313 38.159 38.460 0.020 0.000 1.043 362 Y HN 0.131 nan 8.280 nan 0.000 0.528 363 N N 0.063 118.867 118.700 0.174 0.000 2.422 363 N HA -0.032 4.707 4.740 -0.002 0.000 0.181 363 N C -0.029 175.517 175.510 0.060 0.000 1.080 363 N CA 0.604 53.715 53.050 0.102 0.000 0.893 363 N CB -0.007 38.532 38.487 0.088 0.000 0.973 363 N HN 0.487 nan 8.380 nan 0.000 0.456 364 E N 0.622 120.850 120.200 0.046 0.000 2.598 364 E HA 0.200 4.549 4.350 -0.002 0.000 0.233 364 E C -0.617 175.987 176.600 0.007 0.000 1.173 364 E CA -0.236 56.178 56.400 0.024 0.000 1.473 364 E CB 0.033 29.746 29.700 0.023 0.000 1.398 364 E HN 0.182 nan 8.360 nan 0.000 0.431 365 N N 0.000 118.706 118.700 0.009 0.000 1.763 365 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 365 N CA 0.000 53.047 53.050 -0.004 0.000 0.885 365 N CB 0.000 38.469 38.487 -0.029 0.000 1.341 365 N HN 0.000 nan 8.380 nan 0.000 0.667