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 1nf3_1_A DATA FIRST_RESID -5 DATA SEQUENCE GAMGIXXQTI KCVVVGDGAV GKTCLLISYT TNKFPSEYVP TVFDNYAVTV DATA SEQUENCE MIGGEPYTLG LFDTAGLEDY DRLRPLSYPQ TDVFLVCFSV VSPSSFENVK DATA SEQUENCE EKWVPEITHH cPKTPFLLVG TQIDLRDDPS TIEKLAKNKQ KPITPETAEK DATA SEQUENCE LARDLKAVKY VECSALTQKG LKNVFDEAIL AALEPPEPKK SRRcVL 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 -5 G HA2 0.000 nan 3.960 nan 0.000 0.244 -5 G HA3 0.000 3.895 3.960 -0.109 0.000 0.244 -5 G C 0.000 174.902 174.900 0.004 0.000 0.946 -5 G CA 0.000 45.101 45.100 0.002 0.000 0.502 -4 A N -0.686 122.135 122.820 0.001 0.000 2.070 -4 A HA 0.320 4.574 4.320 -0.109 0.000 0.220 -4 A C 1.379 178.963 177.584 0.001 0.000 1.159 -4 A CA 2.088 54.125 52.037 0.001 0.000 0.656 -4 A CB -0.805 18.195 19.000 -0.001 0.000 0.800 -4 A HN 1.068 nan 8.150 nan 0.000 0.453 -3 M N -2.977 116.622 119.600 -0.002 0.000 2.777 -3 M HA 0.745 5.160 4.480 -0.109 0.000 0.307 -3 M C -0.145 176.147 176.300 -0.013 0.000 1.228 -3 M CA -0.425 54.870 55.300 -0.010 0.000 0.871 -3 M CB 2.040 34.630 32.600 -0.016 0.000 1.721 -3 M HN 0.077 nan 8.290 nan 0.000 0.487 -2 G N 1.534 110.312 108.800 -0.036 0.000 2.759 -2 G HA2 0.563 4.458 3.960 -0.109 0.000 0.297 -2 G HA3 0.563 4.458 3.960 -0.109 0.000 0.297 -2 G C -1.001 173.809 174.900 -0.150 0.000 1.434 -2 G CA -1.056 44.004 45.100 -0.068 0.000 0.980 -2 G HN 1.098 nan 8.290 nan 0.000 0.531 3 T N 4.001 118.587 114.554 0.053 0.000 2.758 3 T HA 0.655 4.939 4.350 -0.109 0.000 0.285 3 T C -0.283 174.489 174.700 0.119 0.000 0.981 3 T CA -0.290 61.867 62.100 0.096 0.000 0.965 3 T CB 0.205 69.117 68.868 0.073 0.000 0.927 3 T HN 0.458 nan 8.240 nan 0.000 0.448 4 I N 3.514 124.173 120.570 0.149 0.000 2.330 4 I HA 0.351 4.456 4.170 -0.109 0.000 0.289 4 I C 0.264 176.441 176.117 0.100 0.000 1.001 4 I CA -0.763 60.607 61.300 0.116 0.000 1.193 4 I CB 1.401 39.477 38.000 0.127 0.000 1.345 4 I HN 0.363 nan 8.210 nan 0.000 0.461 5 K N 6.705 127.125 120.400 0.034 0.000 2.253 5 K HA 0.361 4.615 4.320 -0.109 0.000 0.277 5 K C -1.090 175.464 176.600 -0.078 0.000 1.053 5 K CA -0.398 55.881 56.287 -0.013 0.000 0.892 5 K CB 1.101 33.500 32.500 -0.168 0.000 1.102 5 K HN 0.674 nan 8.250 nan 0.000 0.469 6 C N 5.694 125.013 119.300 0.033 0.000 2.301 6 C HA 0.560 4.954 4.460 -0.109 0.000 0.323 6 C C -0.707 174.310 174.990 0.045 0.000 1.265 6 C CA -0.494 58.526 59.018 0.004 0.000 1.503 6 C CB 0.035 27.843 27.740 0.112 0.000 2.195 6 C HN 0.638 nan 8.230 nan 0.000 0.477 7 V N 6.979 126.822 119.914 -0.118 0.000 2.435 7 V HA 0.510 4.565 4.120 -0.109 0.000 0.290 7 V C -0.110 176.076 176.094 0.153 0.000 1.030 7 V CA -0.381 61.933 62.300 0.023 0.000 0.881 7 V CB 1.726 33.508 31.823 -0.068 0.000 0.983 7 V HN 0.709 nan 8.190 nan 0.000 0.445 8 V N 5.871 125.884 119.914 0.165 0.000 2.384 8 V HA 0.626 4.681 4.120 -0.109 0.000 0.287 8 V C -0.082 176.050 176.094 0.063 0.000 1.020 8 V CA -0.445 61.918 62.300 0.106 0.000 0.850 8 V CB 1.608 33.469 31.823 0.063 0.000 0.987 8 V HN 0.761 nan 8.190 nan 0.000 0.436 9 V N 1.837 121.745 119.914 -0.010 0.000 3.074 9 V HA 1.165 5.220 4.120 -0.109 0.000 0.314 9 V C 0.048 175.770 176.094 -0.620 0.000 1.117 9 V CA -0.192 61.962 62.300 -0.244 0.000 1.014 9 V CB 1.665 33.454 31.823 -0.056 0.000 1.057 9 V HN 1.478 nan 8.190 nan 0.000 0.438 10 G N 0.468 108.407 108.800 -1.436 0.000 2.345 10 G HA2 0.307 4.202 3.960 -0.109 0.000 0.310 10 G HA3 0.307 4.202 3.960 -0.109 0.000 0.310 10 G C -1.473 172.833 174.900 -0.990 0.000 1.476 10 G CA -0.631 43.562 45.100 -1.513 0.000 0.978 10 G HN 0.971 nan 8.290 nan 0.000 0.656 11 D N -0.231 120.028 120.400 -0.236 0.000 2.461 11 D HA 0.396 4.970 4.640 -0.109 0.000 0.231 11 D C 1.431 177.801 176.300 0.116 0.000 1.208 11 D CA 1.516 55.672 54.000 0.260 0.000 0.879 11 D CB 0.442 41.434 40.800 0.320 0.000 1.220 11 D HN 0.814 nan 8.370 nan 0.000 0.480 12 G N -0.255 108.666 108.800 0.201 0.000 2.432 12 G HA2 0.360 4.255 3.960 -0.109 0.000 0.239 12 G HA3 0.360 4.255 3.960 -0.109 0.000 0.239 12 G C 0.747 175.674 174.900 0.046 0.000 1.291 12 G CA 0.198 45.397 45.100 0.166 0.000 0.863 12 G HN 0.956 nan 8.290 nan 0.000 0.560 13 A N 0.050 122.813 122.820 -0.096 0.000 2.979 13 A HA -0.230 4.025 4.320 -0.109 0.000 0.260 13 A C 1.937 179.408 177.584 -0.189 0.000 1.282 13 A CA 2.228 54.047 52.037 -0.362 0.000 0.971 13 A CB -2.238 16.494 19.000 -0.446 0.000 1.124 13 A HN 2.208 nan 8.150 nan 0.000 0.826 14 V N -3.591 116.271 119.914 -0.087 0.000 3.141 14 V HA 0.436 4.490 4.120 -0.109 0.000 0.265 14 V C 1.930 177.983 176.094 -0.068 0.000 1.126 14 V CA 1.646 63.915 62.300 -0.052 0.000 1.141 14 V CB -0.494 31.316 31.823 -0.021 0.000 0.743 14 V HN 2.512 nan 8.190 nan 0.000 0.492 15 G N -0.171 108.580 108.800 -0.081 0.000 2.148 15 G HA2 -0.198 3.697 3.960 -0.109 0.000 0.157 15 G HA3 -0.198 3.697 3.960 -0.109 0.000 0.157 15 G C 0.591 175.479 174.900 -0.020 0.000 1.012 15 G CA 0.249 45.324 45.100 -0.041 0.000 0.677 15 G HN 0.453 nan 8.290 nan 0.000 0.506 16 K N -0.166 120.213 120.400 -0.035 0.000 2.020 16 K HA -0.107 4.147 4.320 -0.109 0.000 0.212 16 K C 2.526 179.141 176.600 0.025 0.000 1.050 16 K CA 2.017 58.296 56.287 -0.013 0.000 0.929 16 K CB -0.350 32.133 32.500 -0.029 0.000 0.714 16 K HN 0.326 nan 8.250 nan 0.000 0.443 17 T N 0.950 115.518 114.554 0.024 0.000 2.777 17 T HA -0.142 4.143 4.350 -0.109 0.000 0.266 17 T C 2.196 176.891 174.700 -0.007 0.000 1.040 17 T CA 1.173 63.288 62.100 0.024 0.000 1.141 17 T CB -0.384 68.511 68.868 0.045 0.000 0.868 17 T HN 0.297 nan 8.240 nan 0.000 0.444 18 C N 1.236 120.520 119.300 -0.026 0.000 2.429 18 C HA 0.040 4.434 4.460 -0.109 0.000 0.277 18 C C 2.678 177.734 174.990 0.110 0.000 1.262 18 C CA 0.333 59.337 59.018 -0.024 0.000 1.733 18 C CB -1.439 26.269 27.740 -0.052 0.000 2.010 18 C HN 0.613 nan 8.230 nan 0.000 0.483 19 L N 0.501 121.793 121.223 0.116 0.000 1.990 19 L HA -0.196 4.078 4.340 -0.109 0.000 0.213 19 L C 2.406 179.401 176.870 0.208 0.000 1.072 19 L CA 1.982 56.919 54.840 0.162 0.000 0.755 19 L CB -0.502 41.622 42.059 0.108 0.000 0.889 19 L HN 0.326 nan 8.230 nan 0.000 0.432 20 L N -0.240 121.077 121.223 0.156 0.000 2.046 20 L HA -0.233 4.042 4.340 -0.109 0.000 0.208 20 L C 2.653 179.484 176.870 -0.064 0.000 1.077 20 L CA 0.911 55.804 54.840 0.087 0.000 0.747 20 L CB -0.545 41.527 42.059 0.022 0.000 0.896 20 L HN 0.342 nan 8.230 nan 0.000 0.432 21 I N -0.768 119.748 120.570 -0.091 0.000 2.315 21 I HA -0.228 3.877 4.170 -0.109 0.000 0.248 21 I C 2.783 178.872 176.117 -0.047 0.000 1.117 21 I CA 1.289 62.508 61.300 -0.136 0.000 1.404 21 I CB -1.096 36.830 38.000 -0.123 0.000 1.071 21 I HN 0.228 nan 8.210 nan 0.000 0.419 22 S N 0.235 115.969 115.700 0.057 0.000 2.368 22 S HA -0.242 4.163 4.470 -0.109 0.000 0.224 22 S C 2.239 176.878 174.600 0.064 0.000 1.029 22 S CA 1.178 59.442 58.200 0.107 0.000 0.988 22 S CB -0.446 62.874 63.200 0.201 0.000 0.838 22 S HN 0.451 nan 8.310 nan 0.000 0.462 23 Y N 2.557 122.799 120.300 -0.097 0.000 2.145 23 Y HA -0.116 4.385 4.550 -0.082 0.000 0.286 23 Y C 2.751 178.502 175.900 -0.248 0.000 1.145 23 Y CA 2.430 60.404 58.100 -0.209 0.000 1.148 23 Y CB -1.137 37.039 38.460 -0.474 0.000 0.981 23 Y HN 0.482 nan 8.280 nan 0.000 0.507 24 T N -3.790 110.548 114.554 -0.360 0.000 2.942 24 T HA -0.081 4.204 4.350 -0.109 0.000 0.265 24 T C 1.515 176.045 174.700 -0.284 0.000 1.062 24 T CA 1.507 63.348 62.100 -0.431 0.000 1.139 24 T CB -0.840 67.831 68.868 -0.328 0.000 0.883 24 T HN 0.483 nan 8.240 nan 0.000 0.468 25 T N -1.981 112.458 114.554 -0.192 0.000 3.043 25 T HA 0.259 4.544 4.350 -0.109 0.000 0.272 25 T C 0.674 175.322 174.700 -0.087 0.000 0.990 25 T CA -0.107 61.915 62.100 -0.131 0.000 0.897 25 T CB -0.199 68.607 68.868 -0.104 0.000 1.111 25 T HN 0.269 nan 8.240 nan 0.000 0.529 26 N N 1.028 119.683 118.700 -0.075 0.000 2.741 26 N HA -0.126 4.548 4.740 -0.109 0.000 0.251 26 N C -0.737 174.779 175.510 0.010 0.000 1.112 26 N CA 0.952 53.984 53.050 -0.030 0.000 0.750 26 N CB -1.021 37.440 38.487 -0.044 0.000 1.119 26 N HN 0.656 nan 8.380 nan 0.000 0.561 27 K N -0.143 120.269 120.400 0.021 0.000 2.203 27 K HA 0.439 4.693 4.320 -0.109 0.000 0.251 27 K C -0.631 176.050 176.600 0.134 0.000 0.944 27 K CA -0.611 55.710 56.287 0.057 0.000 0.829 27 K CB 1.333 33.841 32.500 0.013 0.000 1.125 27 K HN -0.021 nan 8.250 nan 0.000 0.430 28 F N 4.055 123.995 119.950 -0.015 0.000 2.325 28 F HA 0.338 4.792 4.527 -0.121 0.000 0.369 28 F C -2.112 173.689 175.800 0.002 0.000 1.095 28 F CA -2.622 55.374 58.000 -0.006 0.000 1.082 28 F CB 0.563 39.561 39.000 -0.003 0.000 1.289 28 F HN 0.352 nan 8.300 nan 0.000 0.462 29 P HA -0.056 nan 4.420 nan 0.000 0.264 29 P C 0.532 177.653 177.300 -0.299 0.000 1.173 29 P CA 0.402 63.343 63.100 -0.265 0.000 0.761 29 P CB 0.853 32.403 31.700 -0.251 0.000 0.794 30 S N 1.504 117.134 115.700 -0.117 0.000 2.396 30 S HA -0.121 4.284 4.470 -0.109 0.000 0.204 30 S C 0.744 175.313 174.600 -0.052 0.000 1.060 30 S CA 0.968 59.137 58.200 -0.051 0.000 1.098 30 S CB -0.246 62.951 63.200 -0.006 0.000 1.022 30 S HN 0.630 nan 8.310 nan 0.000 0.413 31 E N -0.300 119.891 120.200 -0.014 0.000 2.250 31 E HA 0.280 4.564 4.350 -0.109 0.000 0.269 31 E C -1.159 175.481 176.600 0.067 0.000 1.018 31 E CA -0.786 55.632 56.400 0.030 0.000 0.873 31 E CB 0.517 30.237 29.700 0.034 0.000 1.134 31 E HN 0.416 nan 8.360 nan 0.000 0.403 32 Y N 3.515 123.790 120.300 -0.042 0.000 2.496 32 Y HA 0.365 4.852 4.550 -0.105 0.000 0.334 32 Y C -1.111 174.785 175.900 -0.007 0.000 1.080 32 Y CA -0.520 57.561 58.100 -0.031 0.000 1.355 32 Y CB 0.216 38.671 38.460 -0.008 0.000 1.193 32 Y HN 0.196 nan 8.280 nan 0.000 0.523 33 V N 9.481 129.342 119.914 -0.088 0.000 2.443 33 V HA 0.330 4.384 4.120 -0.109 0.000 0.293 33 V C -2.181 173.778 176.094 -0.226 0.000 1.021 33 V CA -1.980 60.173 62.300 -0.246 0.000 0.848 33 V CB 1.503 33.281 31.823 -0.075 0.000 0.998 33 V HN 0.724 nan 8.190 nan 0.000 0.424 34 P HA 0.184 nan 4.420 nan 0.000 0.266 34 P C -0.021 177.315 177.300 0.060 0.000 1.195 34 P CA 0.250 63.324 63.100 -0.043 0.000 0.768 34 P CB 0.340 32.034 31.700 -0.010 0.000 0.838 35 T N 1.779 116.409 114.554 0.128 0.000 2.889 35 T HA 0.195 4.480 4.350 -0.109 0.000 0.291 35 T C 1.319 176.013 174.700 -0.009 0.000 0.995 35 T CA -0.427 61.711 62.100 0.062 0.000 1.092 35 T CB 0.989 69.906 68.868 0.082 0.000 0.954 35 T HN 0.008 nan 8.240 nan 0.000 0.506 36 V N 1.599 121.450 119.914 -0.106 0.000 2.721 36 V HA 0.442 4.496 4.120 -0.109 0.000 0.236 36 V C -0.116 175.978 176.094 -0.001 0.000 1.116 36 V CA 0.331 62.467 62.300 -0.272 0.000 1.148 36 V CB 0.056 31.648 31.823 -0.384 0.000 0.886 36 V HN 0.860 nan 8.190 nan 0.000 0.490 37 F N 0.287 120.161 119.950 -0.126 0.000 2.683 37 F HA 0.465 4.938 4.527 -0.090 0.000 0.333 37 F C -2.125 173.607 175.800 -0.112 0.000 1.160 37 F CA -0.619 57.334 58.000 -0.079 0.000 1.099 37 F CB 1.378 40.330 39.000 -0.080 0.000 1.344 37 F HN 0.035 nan 8.300 nan 0.000 0.534 38 D N 5.115 125.324 120.400 -0.319 0.000 2.934 38 D HA 0.197 4.771 4.640 -0.109 0.000 0.230 38 D C -1.696 174.206 176.300 -0.664 0.000 1.204 38 D CA -0.605 53.185 54.000 -0.350 0.000 0.873 38 D CB 2.644 43.312 40.800 -0.220 0.000 1.645 38 D HN 0.654 nan 8.370 nan 0.000 0.502 39 N N 2.485 120.728 118.700 -0.762 0.000 2.346 39 N HA 0.386 5.060 4.740 -0.109 0.000 0.289 39 N C -1.537 173.488 175.510 -0.808 0.000 1.027 39 N CA -0.260 52.275 53.050 -0.858 0.000 0.864 39 N CB 1.536 39.588 38.487 -0.725 0.000 1.370 39 N HN 0.243 nan 8.380 nan 0.000 0.481 40 Y N 0.860 120.969 120.300 -0.318 0.000 2.665 40 Y HA 0.790 5.272 4.550 -0.114 0.000 0.336 40 Y C -0.294 175.530 175.900 -0.126 0.000 1.085 40 Y CA -1.011 56.989 58.100 -0.167 0.000 1.096 40 Y CB 1.781 40.177 38.460 -0.107 0.000 1.301 40 Y HN 0.573 nan 8.280 nan 0.000 0.493 41 A N 0.597 123.487 122.820 0.116 0.000 2.486 41 A HA 0.876 5.131 4.320 -0.109 0.000 0.300 41 A C -1.400 176.212 177.584 0.047 0.000 1.048 41 A CA -0.563 51.519 52.037 0.075 0.000 0.696 41 A CB 1.295 20.327 19.000 0.053 0.000 1.278 41 A HN 1.137 nan 8.150 nan 0.000 0.405 42 V N -1.573 118.363 119.914 0.037 0.000 3.160 42 V HA 0.926 4.980 4.120 -0.109 0.000 0.310 42 V C -0.424 175.684 176.094 0.023 0.000 1.181 42 V CA -0.614 61.681 62.300 -0.008 0.000 1.047 42 V CB 1.500 33.276 31.823 -0.077 0.000 1.068 42 V HN 0.846 nan 8.190 nan 0.000 0.441 43 T N 2.055 116.613 114.554 0.006 0.000 2.823 43 T HA 0.745 5.029 4.350 -0.109 0.000 0.279 43 T C -0.540 174.177 174.700 0.028 0.000 0.998 43 T CA -0.287 61.836 62.100 0.037 0.000 0.994 43 T CB 1.312 70.195 68.868 0.026 0.000 0.960 43 T HN 1.489 nan 8.240 nan 0.000 0.448 44 V N 1.514 121.473 119.914 0.075 0.000 2.638 44 V HA 0.636 4.690 4.120 -0.109 0.000 0.306 44 V C -0.420 175.729 176.094 0.091 0.000 1.052 44 V CA -1.228 61.107 62.300 0.058 0.000 0.885 44 V CB 1.767 33.628 31.823 0.064 0.000 0.999 44 V HN 0.689 nan 8.190 nan 0.000 0.424 45 M N 5.536 125.172 119.600 0.059 0.000 2.184 45 M HA 0.524 4.938 4.480 -0.109 0.000 0.351 45 M C -0.548 175.776 176.300 0.041 0.000 1.395 45 M CA -0.117 55.229 55.300 0.077 0.000 1.117 45 M CB 0.279 32.907 32.600 0.047 0.000 1.708 45 M HN 0.630 nan 8.290 nan 0.000 0.468 46 I N 1.958 122.563 120.570 0.057 0.000 2.420 46 I HA 0.376 4.480 4.170 -0.109 0.000 0.282 46 I C 0.932 177.075 176.117 0.043 0.000 1.019 46 I CA -0.446 60.810 61.300 -0.073 0.000 1.130 46 I CB 1.604 39.307 38.000 -0.495 0.000 1.262 46 I HN 0.964 nan 8.210 nan 0.000 0.454 47 G N 4.137 112.952 108.800 0.026 0.000 2.160 47 G HA2 -0.169 3.725 3.960 -0.109 0.000 0.251 47 G HA3 -0.169 3.725 3.960 -0.109 0.000 0.251 47 G C 0.959 175.896 174.900 0.063 0.000 1.008 47 G CA 0.326 45.455 45.100 0.048 0.000 0.724 47 G HN 1.436 nan 8.290 nan 0.000 0.514 48 G N -1.809 107.026 108.800 0.059 0.000 2.179 48 G HA2 -0.186 3.709 3.960 -0.109 0.000 0.260 48 G HA3 -0.186 3.709 3.960 -0.109 0.000 0.260 48 G C -0.001 174.943 174.900 0.072 0.000 0.977 48 G CA 0.953 46.085 45.100 0.054 0.000 0.641 48 G HN 1.044 nan 8.290 nan 0.000 0.533 49 E N 0.682 120.955 120.200 0.123 0.000 2.195 49 E HA 0.484 4.768 4.350 -0.109 0.000 0.271 49 E C -2.689 174.033 176.600 0.204 0.000 0.923 49 E CA -2.267 54.212 56.400 0.132 0.000 0.790 49 E CB 1.825 31.599 29.700 0.124 0.000 1.155 49 E HN 0.088 nan 8.360 nan 0.000 0.402 50 P HA 0.116 nan 4.420 nan 0.000 0.267 50 P C -1.049 176.317 177.300 0.111 0.000 1.209 50 P CA 0.399 63.565 63.100 0.110 0.000 0.763 50 P CB 0.041 31.762 31.700 0.034 0.000 0.816 51 Y N 0.535 120.849 120.300 0.022 0.000 2.442 51 Y HA 0.336 4.821 4.550 -0.108 0.000 0.344 51 Y C 0.626 176.548 175.900 0.037 0.000 0.976 51 Y CA -0.553 57.566 58.100 0.031 0.000 1.040 51 Y CB 1.963 40.445 38.460 0.037 0.000 1.228 51 Y HN 0.121 nan 8.280 nan 0.000 0.451 52 T N 4.855 119.517 114.554 0.180 0.000 2.743 52 T HA 0.319 4.603 4.350 -0.109 0.000 0.293 52 T C -1.140 173.658 174.700 0.164 0.000 0.945 52 T CA -0.349 61.831 62.100 0.133 0.000 1.030 52 T CB 0.328 69.248 68.868 0.087 0.000 0.912 52 T HN 0.297 nan 8.240 nan 0.000 0.483 53 L N 4.545 125.858 121.223 0.150 0.000 2.277 53 L HA 0.671 4.946 4.340 -0.109 0.000 0.284 53 L C 0.329 177.304 176.870 0.176 0.000 1.028 53 L CA -0.280 54.661 54.840 0.169 0.000 0.835 53 L CB 0.601 42.763 42.059 0.171 0.000 1.215 53 L HN 0.666 nan 8.230 nan 0.000 0.425 54 G N 6.416 115.350 108.800 0.223 0.000 2.350 54 G HA2 0.503 4.398 3.960 -0.109 0.000 0.306 54 G HA3 0.503 4.398 3.960 -0.109 0.000 0.306 54 G C -0.780 174.361 174.900 0.402 0.000 1.094 54 G CA -0.479 44.805 45.100 0.306 0.000 0.953 54 G HN 0.579 nan 8.290 nan 0.000 0.420 55 L N 2.481 123.865 121.223 0.268 0.000 2.272 55 L HA 0.449 4.723 4.340 -0.109 0.000 0.289 55 L C -0.847 176.137 176.870 0.190 0.000 1.032 55 L CA -0.679 54.343 54.840 0.302 0.000 0.810 55 L CB 1.264 43.464 42.059 0.236 0.000 1.205 55 L HN 0.346 nan 8.230 nan 0.000 0.422 56 F N 1.491 121.463 119.950 0.037 0.000 2.382 56 F HA 0.289 4.742 4.527 -0.124 0.000 0.361 56 F C 0.348 176.090 175.800 -0.098 0.000 1.109 56 F CA -0.939 57.001 58.000 -0.101 0.000 1.031 56 F CB 1.023 39.935 39.000 -0.146 0.000 1.234 56 F HN 0.357 nan 8.300 nan 0.000 0.445 57 D N 1.972 122.358 120.400 -0.023 0.000 2.256 57 D HA 0.379 4.953 4.640 -0.109 0.000 0.250 57 D C 0.039 176.277 176.300 -0.105 0.000 1.093 57 D CA 0.275 54.276 54.000 0.001 0.000 0.882 57 D CB 1.369 42.217 40.800 0.079 0.000 1.185 57 D HN 0.584 nan 8.370 nan 0.000 0.437 58 T N -0.732 113.814 114.554 -0.013 0.000 2.888 58 T HA 0.751 5.035 4.350 -0.109 0.000 0.288 58 T C -0.455 174.284 174.700 0.065 0.000 1.063 58 T CA -1.032 61.076 62.100 0.014 0.000 1.010 58 T CB 1.280 70.197 68.868 0.082 0.000 1.214 58 T HN 0.292 nan 8.240 nan 0.000 0.533 59 A N 0.329 123.227 122.820 0.131 0.000 2.347 59 A HA 0.608 4.863 4.320 -0.109 0.000 0.287 59 A C 1.448 179.190 177.584 0.264 0.000 1.199 59 A CA -0.158 52.012 52.037 0.221 0.000 0.851 59 A CB -0.386 18.808 19.000 0.325 0.000 1.118 59 A HN 1.191 nan 8.150 nan 0.000 0.525 60 G N 2.340 111.267 108.800 0.212 0.000 2.484 60 G HA2 0.093 3.988 3.960 -0.109 0.000 0.218 60 G HA3 0.093 3.988 3.960 -0.109 0.000 0.218 60 G C 0.631 175.755 174.900 0.373 0.000 1.130 60 G CA 0.026 45.258 45.100 0.220 0.000 0.784 60 G HN 0.632 nan 8.290 nan 0.000 0.543 61 L N 1.411 122.828 121.223 0.324 0.000 2.410 61 L HA 0.139 4.414 4.340 -0.109 0.000 0.273 61 L C 1.705 178.686 176.870 0.185 0.000 1.152 61 L CA -0.323 54.654 54.840 0.229 0.000 0.855 61 L CB 1.134 43.284 42.059 0.151 0.000 1.129 61 L HN 0.466 nan 8.230 nan 0.000 0.463 62 E N 0.758 121.025 120.200 0.111 0.000 2.338 62 E HA -0.192 4.093 4.350 -0.109 0.000 0.197 62 E C 0.583 177.168 176.600 -0.025 0.000 1.007 62 E CA 0.731 57.168 56.400 0.061 0.000 0.849 62 E CB 0.005 29.715 29.700 0.016 0.000 0.774 62 E HN 0.620 nan 8.360 nan 0.000 0.506 63 D N 0.736 121.038 120.400 -0.164 0.000 2.190 63 D HA -0.170 4.404 4.640 -0.109 0.000 0.200 63 D C 0.589 176.713 176.300 -0.294 0.000 0.992 63 D CA 1.181 54.984 54.000 -0.329 0.000 0.854 63 D CB -0.031 40.386 40.800 -0.639 0.000 0.936 63 D HN 0.406 nan 8.370 nan 0.000 0.462 64 Y N 1.011 121.360 120.300 0.082 0.000 2.571 64 Y HA 0.097 4.579 4.550 -0.114 0.000 0.275 64 Y C 1.431 177.384 175.900 0.088 0.000 1.179 64 Y CA -0.707 57.442 58.100 0.082 0.000 1.242 64 Y CB 0.024 38.541 38.460 0.096 0.000 1.126 64 Y HN -0.201 nan 8.280 nan 0.000 0.524 65 D N 0.501 121.006 120.400 0.176 0.000 2.133 65 D HA -0.229 4.346 4.640 -0.109 0.000 0.192 65 D C 2.231 178.603 176.300 0.120 0.000 1.001 65 D CA 1.292 55.376 54.000 0.140 0.000 0.844 65 D CB 0.082 40.925 40.800 0.072 0.000 0.944 65 D HN 0.160 nan 8.370 nan 0.000 0.447 66 R N 0.809 121.374 120.500 0.108 0.000 2.133 66 R HA -0.102 4.173 4.340 -0.109 0.000 0.247 66 R C 2.221 178.565 176.300 0.073 0.000 1.151 66 R CA 1.073 57.225 56.100 0.086 0.000 0.971 66 R CB -0.721 29.628 30.300 0.080 0.000 0.866 66 R HN 0.272 nan 8.270 nan 0.000 0.447 67 L N -0.952 120.330 121.223 0.099 0.000 2.375 67 L HA 0.146 4.420 4.340 -0.109 0.000 0.215 67 L C 2.522 179.409 176.870 0.028 0.000 1.108 67 L CA 0.515 55.394 54.840 0.065 0.000 0.830 67 L CB -0.369 41.741 42.059 0.084 0.000 0.959 67 L HN 0.148 nan 8.230 nan 0.000 0.457 68 R N 0.970 121.484 120.500 0.023 0.000 2.096 68 R HA -0.176 4.099 4.340 -0.109 0.000 0.240 68 R C -0.474 175.507 176.300 -0.533 0.000 1.139 68 R CA 1.873 57.908 56.100 -0.108 0.000 0.952 68 R CB -1.057 29.262 30.300 0.032 0.000 0.854 68 R HN 0.203 nan 8.270 nan 0.000 0.436 69 P HA -0.151 nan 4.420 nan 0.000 0.222 69 P C 0.730 177.779 177.300 -0.418 0.000 1.142 69 P CA 1.124 63.780 63.100 -0.740 0.000 0.788 69 P CB -0.043 31.473 31.700 -0.305 0.000 0.767 70 L N -1.383 119.727 121.223 -0.189 0.000 2.187 70 L HA -0.172 4.103 4.340 -0.109 0.000 0.213 70 L C 2.098 179.035 176.870 0.110 0.000 1.100 70 L CA 1.406 56.241 54.840 -0.009 0.000 0.765 70 L CB -0.844 41.228 42.059 0.022 0.000 0.904 70 L HN 0.012 nan 8.230 nan 0.000 0.437 71 S N -1.590 114.139 115.700 0.049 0.000 2.461 71 S HA -0.075 4.329 4.470 -0.109 0.000 0.228 71 S C 1.731 176.389 174.600 0.097 0.000 1.005 71 S CA 0.418 58.706 58.200 0.147 0.000 0.942 71 S CB -0.170 63.077 63.200 0.079 0.000 0.776 71 S HN 0.329 nan 8.310 nan 0.000 0.514 72 Y N 1.299 121.647 120.300 0.080 0.000 2.242 72 Y HA 0.128 4.606 4.550 -0.120 0.000 0.291 72 Y C -1.700 174.212 175.900 0.021 0.000 1.137 72 Y CA -1.504 56.657 58.100 0.101 0.000 1.181 72 Y CB -2.395 36.159 38.460 0.158 0.000 0.989 72 Y HN 0.148 nan 8.280 nan 0.000 0.527 73 P HA -0.038 nan 4.420 nan 0.000 0.262 73 P C -0.052 177.239 177.300 -0.014 0.000 1.182 73 P CA 1.274 64.422 63.100 0.080 0.000 0.761 73 P CB 0.158 31.900 31.700 0.070 0.000 0.795 74 Q N -1.384 118.411 119.800 -0.008 0.000 2.416 74 Q HA -0.175 4.099 4.340 -0.109 0.000 0.235 74 Q C -0.264 175.662 176.000 -0.123 0.000 0.773 74 Q CA 0.872 56.646 55.803 -0.048 0.000 1.286 74 Q CB -2.779 25.931 28.738 -0.047 0.000 1.556 74 Q HN 0.479 nan 8.270 nan 0.000 0.650 75 T N 1.071 115.519 114.554 -0.177 0.000 2.916 75 T HA 0.047 4.332 4.350 -0.109 0.000 0.303 75 T C 0.897 175.464 174.700 -0.221 0.000 1.025 75 T CA 0.031 61.928 62.100 -0.339 0.000 1.142 75 T CB 0.666 69.119 68.868 -0.693 0.000 0.947 75 T HN 0.096 nan 8.240 nan 0.000 0.544 76 D N 0.868 121.151 120.400 -0.196 0.000 2.324 76 D HA 0.168 4.743 4.640 -0.109 0.000 0.212 76 D C 0.412 176.669 176.300 -0.072 0.000 0.984 76 D CA 0.535 54.484 54.000 -0.086 0.000 0.885 76 D CB 0.665 41.443 40.800 -0.036 0.000 0.996 76 D HN 0.301 nan 8.370 nan 0.000 0.505 77 V N 0.275 120.098 119.914 -0.153 0.000 2.969 77 V HA 0.409 4.463 4.120 -0.109 0.000 0.304 77 V C -1.942 174.061 176.094 -0.152 0.000 1.192 77 V CA -0.767 61.498 62.300 -0.059 0.000 0.962 77 V CB 2.161 33.978 31.823 -0.010 0.000 1.045 77 V HN -0.192 nan 8.190 nan 0.000 0.428 78 F N 5.352 125.352 119.950 0.082 0.000 2.469 78 F HA 0.657 5.096 4.527 -0.146 0.000 0.332 78 F C 0.001 175.854 175.800 0.089 0.000 1.103 78 F CA -0.650 57.399 58.000 0.081 0.000 0.979 78 F CB 2.019 41.070 39.000 0.085 0.000 1.137 78 F HN 0.250 nan 8.300 nan 0.000 0.463 79 L N 4.496 125.857 121.223 0.229 0.000 2.277 79 L HA 0.466 4.740 4.340 -0.109 0.000 0.284 79 L C -0.914 176.021 176.870 0.108 0.000 1.028 79 L CA -0.808 54.089 54.840 0.095 0.000 0.835 79 L CB 1.204 43.220 42.059 -0.073 0.000 1.215 79 L HN 0.288 nan 8.230 nan 0.000 0.425 80 V N 2.782 122.788 119.914 0.153 0.000 2.364 80 V HA 0.254 4.309 4.120 -0.109 0.000 0.272 80 V C 0.134 176.293 176.094 0.108 0.000 1.036 80 V CA -0.392 61.963 62.300 0.093 0.000 0.880 80 V CB 1.200 33.098 31.823 0.125 0.000 0.991 80 V HN 0.805 nan 8.190 nan 0.000 0.460 81 C N 5.917 125.205 119.300 -0.020 0.000 2.397 81 C HA 0.917 5.312 4.460 -0.109 0.000 0.343 81 C C -0.285 174.776 174.990 0.118 0.000 1.188 81 C CA -0.886 58.129 59.018 -0.004 0.000 1.992 81 C CB 0.649 28.322 27.740 -0.111 0.000 2.358 81 C HN 0.880 nan 8.230 nan 0.000 0.518 82 F N -0.290 119.701 119.950 0.068 0.000 2.665 82 F HA 0.624 5.095 4.527 -0.092 0.000 0.308 82 F C -0.553 175.312 175.800 0.108 0.000 1.112 82 F CA -0.706 57.367 58.000 0.121 0.000 0.972 82 F CB 0.811 39.970 39.000 0.264 0.000 1.295 82 F HN 0.451 nan 8.300 nan 0.000 0.440 83 S N 1.809 117.583 115.700 0.124 0.000 2.523 83 S HA 0.340 4.745 4.470 -0.109 0.000 0.275 83 S C 1.112 175.789 174.600 0.128 0.000 1.281 83 S CA -0.158 58.047 58.200 0.009 0.000 1.050 83 S CB 1.052 64.283 63.200 0.051 0.000 0.937 83 S HN 1.460 nan 8.310 nan 0.000 0.492 84 V N 3.932 123.835 119.914 -0.019 0.000 3.026 84 V HA -0.009 4.045 4.120 -0.109 0.000 0.265 84 V C 1.237 177.388 176.094 0.095 0.000 1.121 84 V CA 1.658 64.024 62.300 0.111 0.000 1.142 84 V CB -1.103 30.738 31.823 0.029 0.000 0.730 84 V HN 0.926 nan 8.190 nan 0.000 0.503 85 V N -2.621 117.337 119.914 0.075 0.000 3.121 85 V HA 0.534 4.588 4.120 -0.109 0.000 0.344 85 V C 0.589 176.730 176.094 0.079 0.000 1.390 85 V CA 0.536 62.870 62.300 0.057 0.000 1.177 85 V CB -0.111 31.731 31.823 0.032 0.000 1.163 85 V HN 0.398 nan 8.190 nan 0.000 0.484 86 S N 1.139 116.919 115.700 0.133 0.000 2.259 86 S HA 0.538 4.943 4.470 -0.109 0.000 0.181 86 S C -1.627 173.085 174.600 0.186 0.000 1.589 86 S CA -0.917 57.370 58.200 0.145 0.000 1.234 86 S CB 1.449 64.741 63.200 0.154 0.000 1.119 86 S HN 0.263 nan 8.310 nan 0.000 0.458 87 P HA -0.181 nan 4.420 nan 0.000 0.217 87 P C 1.710 179.107 177.300 0.163 0.000 1.151 87 P CA 1.621 64.804 63.100 0.138 0.000 0.849 87 P CB 0.043 31.794 31.700 0.085 0.000 0.787 88 S N -0.967 114.814 115.700 0.135 0.000 2.383 88 S HA -0.152 4.253 4.470 -0.109 0.000 0.227 88 S C 2.118 176.816 174.600 0.164 0.000 1.026 88 S CA 1.492 59.765 58.200 0.121 0.000 0.981 88 S CB -1.599 61.661 63.200 0.100 0.000 0.818 88 S HN 0.283 nan 8.310 nan 0.000 0.472 89 S N 1.298 117.133 115.700 0.224 0.000 2.368 89 S HA -0.082 4.322 4.470 -0.109 0.000 0.224 89 S C 1.632 176.423 174.600 0.319 0.000 1.029 89 S CA 0.850 59.232 58.200 0.302 0.000 0.988 89 S CB -1.022 62.378 63.200 0.333 0.000 0.838 89 S HN 0.439 nan 8.310 nan 0.000 0.462 90 F N 3.081 123.062 119.950 0.051 0.000 2.102 90 F HA 0.010 4.461 4.527 -0.127 0.000 0.298 90 F C 2.506 178.217 175.800 -0.149 0.000 1.105 90 F CA 1.749 59.574 58.000 -0.292 0.000 1.239 90 F CB -0.547 38.193 39.000 -0.432 0.000 0.991 90 F HN 0.124 nan 8.300 nan 0.000 0.474 91 E N 0.301 120.478 120.200 -0.038 0.000 2.118 91 E HA -0.215 4.070 4.350 -0.109 0.000 0.195 91 E C 1.840 178.372 176.600 -0.114 0.000 0.992 91 E CA 1.158 57.484 56.400 -0.123 0.000 0.804 91 E CB -0.712 28.974 29.700 -0.025 0.000 0.741 91 E HN 0.468 nan 8.360 nan 0.000 0.458 92 N N 0.477 119.179 118.700 0.003 0.000 2.459 92 N HA -0.079 4.595 4.740 -0.109 0.000 0.181 92 N C 1.866 177.407 175.510 0.053 0.000 1.046 92 N CA 0.289 53.343 53.050 0.008 0.000 0.904 92 N CB -0.036 38.532 38.487 0.135 0.000 0.964 92 N HN 0.013 nan 8.380 nan 0.000 0.444 93 V N 1.969 121.943 119.914 0.099 0.000 2.295 93 V HA -0.244 3.810 4.120 -0.109 0.000 0.246 93 V C 2.363 178.412 176.094 -0.075 0.000 1.049 93 V CA 1.912 64.276 62.300 0.107 0.000 1.024 93 V CB -0.392 31.379 31.823 -0.088 0.000 0.648 93 V HN 0.483 nan 8.190 nan 0.000 0.447 94 K N 0.215 120.494 120.400 -0.202 0.000 2.243 94 K HA -0.039 4.215 4.320 -0.109 0.000 0.201 94 K C 1.611 178.112 176.600 -0.164 0.000 1.051 94 K CA 1.354 57.528 56.287 -0.188 0.000 0.970 94 K CB -0.132 32.231 32.500 -0.229 0.000 0.755 94 K HN 0.508 nan 8.250 nan 0.000 0.465 95 E N 0.451 120.547 120.200 -0.174 0.000 2.340 95 E HA 0.006 4.291 4.350 -0.109 0.000 0.194 95 E C 1.501 177.954 176.600 -0.245 0.000 0.996 95 E CA 0.414 56.706 56.400 -0.181 0.000 0.869 95 E CB 0.476 30.083 29.700 -0.154 0.000 0.835 95 E HN 0.341 nan 8.360 nan 0.000 0.493 96 K N -0.042 120.147 120.400 -0.352 0.000 2.638 96 K HA 0.031 4.285 4.320 -0.109 0.000 0.207 96 K C 1.351 177.640 176.600 -0.519 0.000 1.429 96 K CA -0.103 55.856 56.287 -0.545 0.000 0.957 96 K CB -0.237 31.722 32.500 -0.902 0.000 1.733 96 K HN -0.040 nan 8.250 nan 0.000 0.474 97 W N 1.569 122.820 121.300 -0.081 0.000 2.317 97 W HA -0.204 4.451 4.660 -0.008 0.000 0.318 97 W C 2.007 178.375 176.519 -0.252 0.000 1.227 97 W CA 0.758 58.031 57.345 -0.120 0.000 1.269 97 W CB -0.610 28.805 29.460 -0.074 0.000 1.155 97 W HN -0.076 nan 8.180 nan 0.000 0.484 98 V N 0.773 120.621 119.914 -0.110 0.000 2.358 98 V HA -0.200 3.854 4.120 -0.109 0.000 0.246 98 V C -0.548 175.380 176.094 -0.278 0.000 1.047 98 V CA 1.805 63.895 62.300 -0.350 0.000 1.035 98 V CB -1.991 29.631 31.823 -0.334 0.000 0.658 98 V HN -0.021 nan 8.190 nan 0.000 0.452 99 P HA -0.189 nan 4.420 nan 0.000 0.215 99 P C 1.699 178.940 177.300 -0.099 0.000 1.153 99 P CA 1.704 64.720 63.100 -0.141 0.000 0.853 99 P CB 0.101 31.709 31.700 -0.152 0.000 0.788 100 E N 0.377 120.522 120.200 -0.093 0.000 2.023 100 E HA -0.198 4.087 4.350 -0.109 0.000 0.196 100 E C 1.930 178.542 176.600 0.021 0.000 1.003 100 E CA 1.642 58.070 56.400 0.047 0.000 0.809 100 E CB -0.814 28.930 29.700 0.073 0.000 0.755 100 E HN 0.240 nan 8.360 nan 0.000 0.449 101 I N -0.257 120.126 120.570 -0.312 0.000 2.394 101 I HA -0.133 3.971 4.170 -0.109 0.000 0.251 101 I C 2.417 178.252 176.117 -0.471 0.000 1.136 101 I CA 1.645 62.499 61.300 -0.743 0.000 1.425 101 I CB -0.897 36.281 38.000 -1.370 0.000 1.079 101 I HN 0.158 nan 8.210 nan 0.000 0.425 102 T N -1.874 112.494 114.554 -0.310 0.000 2.904 102 T HA -0.206 4.078 4.350 -0.109 0.000 0.267 102 T C 1.875 176.538 174.700 -0.063 0.000 1.059 102 T CA 1.631 63.639 62.100 -0.155 0.000 1.137 102 T CB -0.775 68.026 68.868 -0.112 0.000 0.879 102 T HN 0.568 nan 8.240 nan 0.000 0.467 103 H N 1.068 120.055 119.070 -0.138 0.000 2.326 103 H HA -0.026 4.463 4.556 -0.112 0.000 0.301 103 H C 2.284 177.503 175.328 -0.181 0.000 1.081 103 H CA 1.866 57.818 56.048 -0.161 0.000 1.334 103 H CB -0.398 29.235 29.762 -0.216 0.000 1.385 103 H HN 0.500 nan 8.280 nan 0.000 0.504 104 H N -1.713 117.292 119.070 -0.107 0.000 2.403 104 H HA 0.129 4.620 4.556 -0.108 0.000 0.298 104 H C 0.339 175.632 175.328 -0.058 0.000 1.059 104 H CA 1.191 57.193 56.048 -0.077 0.000 1.363 104 H CB 0.174 29.988 29.762 0.086 0.000 1.410 104 H HN 0.269 nan 8.280 nan 0.000 0.528 105 c N 1.923 120.546 118.600 0.038 0.000 3.335 105 c HA 0.214 4.718 4.570 -0.109 0.000 0.217 105 c C -1.395 172.719 174.090 0.041 0.000 1.330 105 c CA -1.192 55.184 56.329 0.079 0.000 1.470 105 c CB 0.920 43.562 42.510 0.220 0.000 1.806 105 c HN 0.239 nan 8.230 nan 0.000 0.468 106 P HA -0.148 nan 4.420 nan 0.000 0.218 106 P C 1.054 178.388 177.300 0.056 0.000 1.146 106 P CA 1.524 64.634 63.100 0.015 0.000 0.813 106 P CB 0.137 31.831 31.700 -0.010 0.000 0.778 107 K N -2.036 118.406 120.400 0.070 0.000 2.373 107 K HA 0.165 4.420 4.320 -0.109 0.000 0.202 107 K C 0.039 176.704 176.600 0.108 0.000 1.025 107 K CA 0.127 56.460 56.287 0.077 0.000 1.115 107 K CB 0.334 32.866 32.500 0.053 0.000 0.858 107 K HN 0.062 nan 8.250 nan 0.000 0.525 108 T N 4.358 119.011 114.554 0.165 0.000 2.817 108 T HA 0.186 4.470 4.350 -0.109 0.000 0.293 108 T C -2.303 172.564 174.700 0.279 0.000 0.964 108 T CA -1.394 60.840 62.100 0.223 0.000 1.085 108 T CB 1.210 70.290 68.868 0.353 0.000 0.921 108 T HN 0.053 nan 8.240 nan 0.000 0.502 109 P HA 0.368 nan 4.420 nan 0.000 0.275 109 P C -1.041 176.406 177.300 0.245 0.000 1.228 109 P CA -0.467 62.705 63.100 0.119 0.000 0.786 109 P CB 0.423 32.138 31.700 0.025 0.000 0.927 110 F N 0.561 120.576 119.950 0.108 0.000 2.601 110 F HA 0.654 5.100 4.527 -0.135 0.000 0.309 110 F C -1.814 174.033 175.800 0.078 0.000 1.089 110 F CA -1.599 56.478 58.000 0.128 0.000 0.940 110 F CB 0.757 39.833 39.000 0.126 0.000 1.273 110 F HN -0.052 nan 8.300 nan 0.000 0.450 111 L N 3.326 124.661 121.223 0.187 0.000 2.331 111 L HA 0.570 4.845 4.340 -0.109 0.000 0.275 111 L C -0.727 176.297 176.870 0.257 0.000 1.022 111 L CA -0.854 54.039 54.840 0.088 0.000 0.812 111 L CB 1.552 43.606 42.059 -0.008 0.000 1.257 111 L HN 0.747 nan 8.230 nan 0.000 0.435 112 L N 3.269 124.658 121.223 0.276 0.000 2.276 112 L HA 0.579 4.854 4.340 -0.109 0.000 0.286 112 L C -0.746 176.314 176.870 0.317 0.000 1.061 112 L CA -0.037 55.066 54.840 0.439 0.000 0.807 112 L CB 1.239 43.651 42.059 0.589 0.000 1.177 112 L HN 0.297 nan 8.230 nan 0.000 0.429 113 V N 5.181 125.221 119.914 0.210 0.000 2.407 113 V HA 0.611 4.665 4.120 -0.109 0.000 0.291 113 V C 0.618 176.547 176.094 -0.274 0.000 1.018 113 V CA -0.532 61.711 62.300 -0.095 0.000 0.842 113 V CB 1.255 32.977 31.823 -0.169 0.000 0.996 113 V HN 0.915 nan 8.190 nan 0.000 0.426 114 G N 3.091 111.650 108.800 -0.402 0.000 2.353 114 G HA2 0.573 4.468 3.960 -0.109 0.000 0.284 114 G HA3 0.573 4.468 3.960 -0.109 0.000 0.284 114 G C 0.131 174.759 174.900 -0.453 0.000 1.172 114 G CA 0.046 44.713 45.100 -0.722 0.000 0.854 114 G HN 0.761 nan 8.290 nan 0.000 0.485 115 T N -0.454 113.837 114.554 -0.439 0.000 2.938 115 T HA 0.466 4.751 4.350 -0.109 0.000 0.285 115 T C 0.368 174.983 174.700 -0.142 0.000 1.028 115 T CA -0.523 61.443 62.100 -0.224 0.000 1.005 115 T CB 1.388 70.157 68.868 -0.166 0.000 1.157 115 T HN 0.688 nan 8.240 nan 0.000 0.550 116 Q N -0.011 119.742 119.800 -0.078 0.000 2.457 116 Q HA -0.192 4.083 4.340 -0.109 0.000 0.283 116 Q C 1.207 177.177 176.000 -0.050 0.000 1.234 116 Q CA 0.727 56.504 55.803 -0.044 0.000 0.877 116 Q CB -1.915 26.810 28.738 -0.021 0.000 1.250 116 Q HN 0.849 nan 8.270 nan 0.000 0.481 117 I N -1.919 118.614 120.570 -0.063 0.000 2.850 117 I HA -0.205 3.900 4.170 -0.109 0.000 0.266 117 I C 1.692 177.786 176.117 -0.038 0.000 1.257 117 I CA 1.766 63.038 61.300 -0.046 0.000 1.465 117 I CB -0.431 37.540 38.000 -0.048 0.000 1.091 117 I HN 0.202 nan 8.210 nan 0.000 0.467 118 D N 1.910 122.281 120.400 -0.049 0.000 2.348 118 D HA -0.146 4.428 4.640 -0.109 0.000 0.216 118 D C 1.868 178.147 176.300 -0.035 0.000 0.970 118 D CA 0.786 54.756 54.000 -0.049 0.000 0.889 118 D CB -0.199 40.556 40.800 -0.075 0.000 0.912 118 D HN 0.515 nan 8.370 nan 0.000 0.524 119 L N -0.230 120.978 121.223 -0.025 0.000 2.592 119 L HA 0.181 4.456 4.340 -0.109 0.000 0.227 119 L C 2.540 179.406 176.870 -0.007 0.000 1.127 119 L CA -0.182 54.651 54.840 -0.012 0.000 0.884 119 L CB -0.052 42.005 42.059 -0.004 0.000 1.065 119 L HN -0.167 nan 8.230 nan 0.000 0.457 120 R N 0.377 120.872 120.500 -0.009 0.000 2.127 120 R HA -0.126 4.148 4.340 -0.109 0.000 0.238 120 R C 0.386 176.683 176.300 -0.005 0.000 1.134 120 R CA 1.142 57.239 56.100 -0.005 0.000 0.975 120 R CB 0.040 30.337 30.300 -0.005 0.000 0.865 120 R HN 0.333 nan 8.270 nan 0.000 0.447 121 D N 0.060 120.455 120.400 -0.008 0.000 2.643 121 D HA 0.028 4.602 4.640 -0.109 0.000 0.244 121 D C -0.886 175.410 176.300 -0.006 0.000 1.257 121 D CA 0.034 54.030 54.000 -0.007 0.000 0.831 121 D CB 0.364 41.159 40.800 -0.009 0.000 1.043 121 D HN 0.091 nan 8.370 nan 0.000 0.488 122 D N 0.682 121.080 120.400 -0.004 0.000 2.274 122 D HA 0.171 4.746 4.640 -0.109 0.000 0.239 122 D C -1.602 174.700 176.300 0.003 0.000 1.104 122 D CA -2.102 51.897 54.000 -0.001 0.000 0.840 122 D CB 2.346 43.146 40.800 0.000 0.000 1.100 122 D HN -0.207 nan 8.370 nan 0.000 0.477 123 P HA -0.196 nan 4.420 nan 0.000 0.211 123 P C 1.194 178.499 177.300 0.008 0.000 1.181 123 P CA 1.467 64.569 63.100 0.005 0.000 0.929 123 P CB 0.141 31.844 31.700 0.004 0.000 0.789 124 S N -0.681 115.025 115.700 0.010 0.000 2.378 124 S HA -0.238 4.166 4.470 -0.109 0.000 0.229 124 S C 2.001 176.610 174.600 0.015 0.000 1.052 124 S CA 2.365 60.573 58.200 0.013 0.000 1.084 124 S CB -1.933 61.277 63.200 0.016 0.000 0.950 124 S HN 0.296 nan 8.310 nan 0.000 0.440 125 T N 2.695 117.258 114.554 0.014 0.000 2.635 125 T HA -0.046 4.239 4.350 -0.109 0.000 0.267 125 T C 1.782 176.490 174.700 0.015 0.000 1.040 125 T CA 1.525 63.634 62.100 0.016 0.000 1.156 125 T CB -0.556 68.320 68.868 0.013 0.000 0.863 125 T HN 0.330 nan 8.240 nan 0.000 0.430 126 I N 0.736 121.312 120.570 0.011 0.000 2.361 126 I HA -0.146 3.958 4.170 -0.109 0.000 0.251 126 I C 2.726 178.849 176.117 0.010 0.000 1.133 126 I CA 1.250 62.555 61.300 0.009 0.000 1.413 126 I CB -0.344 37.659 38.000 0.006 0.000 1.073 126 I HN 0.251 nan 8.210 nan 0.000 0.424 127 E N 1.676 121.883 120.200 0.011 0.000 2.047 127 E HA -0.195 4.089 4.350 -0.109 0.000 0.191 127 E C 2.081 178.689 176.600 0.013 0.000 0.987 127 E CA 1.545 57.952 56.400 0.011 0.000 0.799 127 E CB 0.014 29.720 29.700 0.011 0.000 0.752 127 E HN 0.255 nan 8.360 nan 0.000 0.449 128 K N 0.044 120.453 120.400 0.016 0.000 2.026 128 K HA -0.098 4.156 4.320 -0.109 0.000 0.208 128 K C 2.282 178.893 176.600 0.020 0.000 1.048 128 K CA 1.513 57.812 56.287 0.019 0.000 0.929 128 K CB -0.297 32.217 32.500 0.022 0.000 0.713 128 K HN 0.174 nan 8.250 nan 0.000 0.439 129 L N 0.569 121.804 121.223 0.020 0.000 1.990 129 L HA -0.241 4.033 4.340 -0.109 0.000 0.213 129 L C 2.631 179.510 176.870 0.017 0.000 1.072 129 L CA 1.491 56.344 54.840 0.021 0.000 0.755 129 L CB -0.744 41.327 42.059 0.020 0.000 0.889 129 L HN 0.243 nan 8.230 nan 0.000 0.432 130 A N -0.160 122.668 122.820 0.013 0.000 2.019 130 A HA -0.235 4.020 4.320 -0.109 0.000 0.219 130 A C 2.205 179.796 177.584 0.011 0.000 1.164 130 A CA 1.688 53.731 52.037 0.011 0.000 0.644 130 A CB -0.409 18.596 19.000 0.008 0.000 0.805 130 A HN 0.221 nan 8.150 nan 0.000 0.449 131 K N 0.218 120.625 120.400 0.013 0.000 2.519 131 K HA -0.055 4.200 4.320 -0.109 0.000 0.196 131 K C 0.780 177.388 176.600 0.013 0.000 1.041 131 K CA 1.372 57.667 56.287 0.013 0.000 0.954 131 K CB -0.533 31.975 32.500 0.014 0.000 0.774 131 K HN 0.647 nan 8.250 nan 0.000 0.480 132 N N -0.312 118.397 118.700 0.014 0.000 2.390 132 N HA 0.039 4.714 4.740 -0.109 0.000 0.259 132 N C -1.221 174.297 175.510 0.014 0.000 1.395 132 N CA -0.119 52.940 53.050 0.015 0.000 0.852 132 N CB 0.064 38.562 38.487 0.019 0.000 1.371 132 N HN 0.010 nan 8.380 nan 0.000 0.491 133 K N 1.313 121.720 120.400 0.012 0.000 3.451 133 K HA -0.228 4.027 4.320 -0.109 0.000 0.273 133 K C -1.265 175.342 176.600 0.012 0.000 0.944 133 K CA 0.854 57.147 56.287 0.010 0.000 0.734 133 K CB -0.822 31.683 32.500 0.009 0.000 1.437 133 K HN 0.525 nan 8.250 nan 0.000 0.454 134 Q N 0.584 120.392 119.800 0.013 0.000 2.413 134 Q HA 0.502 4.776 4.340 -0.109 0.000 0.276 134 Q C -0.950 175.057 176.000 0.010 0.000 1.099 134 Q CA -1.056 54.756 55.803 0.015 0.000 0.814 134 Q CB 2.338 31.090 28.738 0.023 0.000 1.379 134 Q HN 0.143 nan 8.270 nan 0.000 0.436 135 K N 0.859 121.262 120.400 0.006 0.000 2.395 135 K HA 0.593 4.848 4.320 -0.109 0.000 0.245 135 K C -2.551 174.046 176.600 -0.005 0.000 1.017 135 K CA -1.972 54.314 56.287 -0.001 0.000 0.852 135 K CB 1.575 34.070 32.500 -0.009 0.000 1.311 135 K HN 0.323 nan 8.250 nan 0.000 0.452 136 P HA 0.155 nan 4.420 nan 0.000 0.274 136 P C -0.727 176.544 177.300 -0.049 0.000 1.260 136 P CA -0.393 62.701 63.100 -0.010 0.000 0.793 136 P CB 0.383 32.081 31.700 -0.004 0.000 1.048 137 I N -0.071 120.454 120.570 -0.076 0.000 2.440 137 I HA 0.255 4.360 4.170 -0.109 0.000 0.294 137 I C 0.917 176.950 176.117 -0.141 0.000 0.995 137 I CA 0.183 61.354 61.300 -0.216 0.000 1.306 137 I CB 0.657 38.371 38.000 -0.476 0.000 1.407 137 I HN 0.309 nan 8.210 nan 0.000 0.501 138 T N 2.392 116.847 114.554 -0.164 0.000 2.928 138 T HA 0.427 4.712 4.350 -0.109 0.000 0.284 138 T C -2.075 172.557 174.700 -0.113 0.000 1.008 138 T CA -1.918 60.127 62.100 -0.091 0.000 1.057 138 T CB 1.554 70.381 68.868 -0.068 0.000 1.018 138 T HN 0.304 nan 8.240 nan 0.000 0.493 139 P HA -0.088 nan 4.420 nan 0.000 0.218 139 P C 1.093 178.346 177.300 -0.078 0.000 1.146 139 P CA 0.966 64.079 63.100 0.022 0.000 0.813 139 P CB 0.109 31.895 31.700 0.142 0.000 0.778 140 E N -0.758 119.408 120.200 -0.057 0.000 2.017 140 E HA -0.166 4.119 4.350 -0.109 0.000 0.193 140 E C 2.094 178.648 176.600 -0.077 0.000 0.997 140 E CA 2.188 58.559 56.400 -0.048 0.000 0.804 140 E CB -1.756 27.925 29.700 -0.032 0.000 0.757 140 E HN 0.350 nan 8.360 nan 0.000 0.448 141 T N -0.743 113.748 114.554 -0.106 0.000 2.821 141 T HA -0.035 4.250 4.350 -0.109 0.000 0.267 141 T C 2.060 176.715 174.700 -0.075 0.000 1.046 141 T CA 1.170 63.224 62.100 -0.078 0.000 1.139 141 T CB -0.474 68.336 68.868 -0.097 0.000 0.871 141 T HN 0.195 nan 8.240 nan 0.000 0.454 142 A N 2.267 124.907 122.820 -0.300 0.000 1.877 142 A HA -0.136 4.118 4.320 -0.109 0.000 0.216 142 A C 2.325 179.699 177.584 -0.350 0.000 1.186 142 A CA 1.675 53.453 52.037 -0.433 0.000 0.620 142 A CB -0.759 17.586 19.000 -1.091 0.000 0.822 142 A HN 0.641 nan 8.150 nan 0.000 0.443 143 E N -0.557 119.453 120.200 -0.316 0.000 2.153 143 E HA -0.204 4.080 4.350 -0.109 0.000 0.194 143 E C 2.048 178.648 176.600 0.001 0.000 0.988 143 E CA 1.238 57.605 56.400 -0.055 0.000 0.811 143 E CB -0.124 29.595 29.700 0.031 0.000 0.746 143 E HN 0.672 nan 8.360 nan 0.000 0.466 144 K N 0.828 121.223 120.400 -0.009 0.000 2.097 144 K HA -0.156 4.098 4.320 -0.109 0.000 0.205 144 K C 2.167 178.781 176.600 0.023 0.000 1.050 144 K CA 0.601 56.895 56.287 0.013 0.000 0.938 144 K CB 0.015 32.522 32.500 0.013 0.000 0.718 144 K HN 0.028 nan 8.250 nan 0.000 0.442 145 L N 1.234 122.482 121.223 0.042 0.000 2.027 145 L HA -0.076 4.199 4.340 -0.109 0.000 0.206 145 L C 2.262 179.156 176.870 0.041 0.000 1.074 145 L CA 1.996 56.838 54.840 0.004 0.000 0.745 145 L CB -0.826 41.183 42.059 -0.083 0.000 0.898 145 L HN 0.235 nan 8.230 nan 0.000 0.433 146 A N -0.330 122.542 122.820 0.088 0.000 1.884 146 A HA -0.344 3.910 4.320 -0.109 0.000 0.219 146 A C 2.528 180.149 177.584 0.062 0.000 1.197 146 A CA 2.352 54.463 52.037 0.123 0.000 0.637 146 A CB -0.808 18.290 19.000 0.164 0.000 0.827 146 A HN 0.502 nan 8.150 nan 0.000 0.450 147 R N -0.530 119.995 120.500 0.042 0.000 2.103 147 R HA -0.213 4.062 4.340 -0.109 0.000 0.234 147 R C 1.801 178.114 176.300 0.020 0.000 1.132 147 R CA 2.208 58.321 56.100 0.021 0.000 0.925 147 R CB -0.524 29.787 30.300 0.018 0.000 0.842 147 R HN 0.554 nan 8.270 nan 0.000 0.430 148 D N 0.523 120.934 120.400 0.019 0.000 2.104 148 D HA -0.174 4.400 4.640 -0.109 0.000 0.194 148 D C 1.810 178.129 176.300 0.032 0.000 0.994 148 D CA 1.229 55.236 54.000 0.013 0.000 0.830 148 D CB -0.191 40.606 40.800 -0.005 0.000 0.959 148 D HN 0.336 nan 8.370 nan 0.000 0.452 149 L N -0.173 121.087 121.223 0.062 0.000 2.599 149 L HA 0.062 4.337 4.340 -0.109 0.000 0.230 149 L C 0.300 177.304 176.870 0.224 0.000 1.141 149 L CA 0.184 55.104 54.840 0.132 0.000 0.877 149 L CB -0.274 41.883 42.059 0.163 0.000 1.009 149 L HN 0.038 nan 8.230 nan 0.000 0.447 150 K N -0.161 120.296 120.400 0.095 0.000 3.161 150 K HA -0.143 4.112 4.320 -0.109 0.000 0.270 150 K C 0.161 176.607 176.600 -0.256 0.000 1.115 150 K CA 0.330 56.618 56.287 0.003 0.000 0.789 150 K CB -1.402 31.134 32.500 0.060 0.000 1.256 150 K HN 0.369 nan 8.250 nan 0.000 0.492 151 A N 0.040 122.670 122.820 -0.318 0.000 2.302 151 A HA 0.434 4.688 4.320 -0.109 0.000 0.285 151 A C 1.579 178.922 177.584 -0.403 0.000 1.105 151 A CA -0.358 51.231 52.037 -0.747 0.000 0.816 151 A CB 0.885 19.761 19.000 -0.207 0.000 1.067 151 A HN 0.060 nan 8.150 nan 0.000 0.489 152 V N 1.013 120.683 119.914 -0.407 0.000 2.287 152 V HA -0.113 3.942 4.120 -0.109 0.000 0.248 152 V C 1.097 177.129 176.094 -0.104 0.000 1.053 152 V CA 2.601 64.781 62.300 -0.199 0.000 1.027 152 V CB -1.240 30.491 31.823 -0.153 0.000 0.646 152 V HN 1.071 nan 8.190 nan 0.000 0.447 153 K N -1.990 118.369 120.400 -0.069 0.000 2.755 153 K HA 0.327 4.581 4.320 -0.109 0.000 0.294 153 K C -1.595 175.066 176.600 0.102 0.000 1.060 153 K CA -0.850 55.447 56.287 0.017 0.000 0.845 153 K CB 1.338 33.837 32.500 -0.001 0.000 1.539 153 K HN -0.097 nan 8.250 nan 0.000 0.379 154 Y N 1.040 121.353 120.300 0.021 0.000 2.409 154 Y HA 0.612 5.095 4.550 -0.112 0.000 0.339 154 Y C -1.208 174.707 175.900 0.026 0.000 1.033 154 Y CA -0.429 57.709 58.100 0.064 0.000 1.094 154 Y CB 1.960 40.489 38.460 0.115 0.000 1.210 154 Y HN 0.624 nan 8.280 nan 0.000 0.456 155 V N 2.665 122.072 119.914 -0.845 0.000 3.012 155 V HA 0.731 4.786 4.120 -0.109 0.000 0.307 155 V C -1.407 174.119 176.094 -0.947 0.000 1.166 155 V CA -1.045 60.829 62.300 -0.709 0.000 0.974 155 V CB 1.632 33.238 31.823 -0.362 0.000 1.040 155 V HN 0.894 nan 8.190 nan 0.000 0.428 156 E N 2.292 122.118 120.200 -0.622 0.000 2.369 156 E HA 0.910 5.194 4.350 -0.109 0.000 0.270 156 E C -0.643 175.816 176.600 -0.235 0.000 0.909 156 E CA -0.651 55.499 56.400 -0.416 0.000 0.775 156 E CB 2.409 31.960 29.700 -0.248 0.000 1.270 156 E HN 1.449 nan 8.360 nan 0.000 0.445 157 C N -0.633 118.557 119.300 -0.183 0.000 3.276 157 C HA 0.888 5.283 4.460 -0.109 0.000 0.370 157 C C -1.080 173.855 174.990 -0.092 0.000 1.624 157 C CA -0.513 58.434 59.018 -0.118 0.000 1.179 157 C CB 1.111 28.788 27.740 -0.105 0.000 1.909 157 C HN 0.775 nan 8.230 nan 0.000 0.434 158 S N -0.450 115.212 115.700 -0.064 0.000 2.736 158 S HA 0.648 5.052 4.470 -0.109 0.000 0.285 158 S C 0.422 174.996 174.600 -0.042 0.000 1.163 158 S CA 0.368 58.531 58.200 -0.062 0.000 1.025 158 S CB 1.384 64.535 63.200 -0.082 0.000 1.030 158 S HN 2.157 nan 8.310 nan 0.000 0.486 159 A N 4.428 127.253 122.820 0.007 0.000 2.014 159 A HA 0.099 4.354 4.320 -0.109 0.000 0.218 159 A C 1.829 179.350 177.584 -0.106 0.000 1.163 159 A CA 1.157 53.242 52.037 0.080 0.000 0.652 159 A CB -0.566 18.597 19.000 0.272 0.000 0.808 159 A HN 0.908 nan 8.150 nan 0.000 0.449 160 L N 0.509 121.496 121.223 -0.393 0.000 1.988 160 L HA -0.103 4.171 4.340 -0.109 0.000 0.207 160 L C 2.575 179.220 176.870 -0.376 0.000 1.071 160 L CA 3.074 57.440 54.840 -0.791 0.000 0.744 160 L CB -1.061 40.542 42.059 -0.759 0.000 0.893 160 L HN 0.487 nan 8.230 nan 0.000 0.433 161 T N -4.291 110.130 114.554 -0.222 0.000 3.081 161 T HA 0.035 4.319 4.350 -0.109 0.000 0.255 161 T C 1.009 175.661 174.700 -0.080 0.000 1.113 161 T CA 0.539 62.559 62.100 -0.133 0.000 1.082 161 T CB -0.109 68.698 68.868 -0.101 0.000 0.939 161 T HN 0.578 nan 8.240 nan 0.000 0.506 162 Q N -0.337 119.424 119.800 -0.065 0.000 2.374 162 Q HA -0.185 4.090 4.340 -0.109 0.000 0.218 162 Q C 0.093 176.088 176.000 -0.009 0.000 0.691 162 Q CA 0.915 56.711 55.803 -0.012 0.000 1.340 162 Q CB -1.676 27.063 28.738 0.002 0.000 1.498 162 Q HN 0.706 nan 8.270 nan 0.000 0.739 163 K N 0.731 121.112 120.400 -0.032 0.000 2.447 163 K HA 0.174 4.429 4.320 -0.109 0.000 0.281 163 K C 1.228 177.808 176.600 -0.033 0.000 1.031 163 K CA 1.233 57.501 56.287 -0.031 0.000 1.019 163 K CB 0.032 32.508 32.500 -0.041 0.000 0.918 163 K HN 0.364 nan 8.250 nan 0.000 0.476 164 G N 3.658 112.442 108.800 -0.027 0.000 2.175 164 G HA2 -0.307 3.587 3.960 -0.109 0.000 0.265 164 G HA3 -0.307 3.587 3.960 -0.109 0.000 0.265 164 G C 0.501 175.382 174.900 -0.032 0.000 0.979 164 G CA 0.513 45.588 45.100 -0.042 0.000 0.663 164 G HN 0.649 nan 8.290 nan 0.000 0.533 165 L N 0.879 122.110 121.223 0.013 0.000 1.994 165 L HA 0.152 4.426 4.340 -0.109 0.000 0.208 165 L C 2.656 179.607 176.870 0.135 0.000 1.071 165 L CA 3.220 58.104 54.840 0.073 0.000 0.745 165 L CB -0.520 41.610 42.059 0.119 0.000 0.892 165 L HN 0.379 nan 8.230 nan 0.000 0.431 166 K N -0.724 119.771 120.400 0.159 0.000 2.097 166 K HA -0.224 4.031 4.320 -0.109 0.000 0.205 166 K C 2.109 178.773 176.600 0.108 0.000 1.050 166 K CA 1.466 57.883 56.287 0.218 0.000 0.938 166 K CB -0.377 32.245 32.500 0.202 0.000 0.718 166 K HN 0.524 nan 8.250 nan 0.000 0.442 167 N N 0.605 119.325 118.700 0.033 0.000 2.289 167 N HA -0.132 4.542 4.740 -0.109 0.000 0.184 167 N C 1.607 177.065 175.510 -0.087 0.000 1.016 167 N CA 0.970 54.007 53.050 -0.021 0.000 0.872 167 N CB 0.133 38.597 38.487 -0.038 0.000 0.973 167 N HN 0.047 nan 8.380 nan 0.000 0.433 168 V N 0.595 120.420 119.914 -0.148 0.000 2.343 168 V HA -0.187 3.868 4.120 -0.109 0.000 0.247 168 V C 1.798 177.647 176.094 -0.407 0.000 1.051 168 V CA 1.528 63.642 62.300 -0.310 0.000 1.036 168 V CB -0.687 30.876 31.823 -0.433 0.000 0.654 168 V HN 0.199 nan 8.190 nan 0.000 0.451 169 F N 0.157 119.918 119.950 -0.315 0.000 2.206 169 F HA -0.074 4.431 4.527 -0.037 0.000 0.298 169 F C 2.246 177.947 175.800 -0.165 0.000 1.090 169 F CA 1.319 59.115 58.000 -0.339 0.000 1.323 169 F CB -0.485 38.054 39.000 -0.767 0.000 1.028 169 F HN 0.182 nan 8.300 nan 0.000 0.492 170 D N 0.197 120.626 120.400 0.048 0.000 2.117 170 D HA -0.146 4.429 4.640 -0.109 0.000 0.197 170 D C 2.150 178.437 176.300 -0.022 0.000 0.987 170 D CA 1.132 55.149 54.000 0.029 0.000 0.829 170 D CB -0.292 40.523 40.800 0.025 0.000 0.961 170 D HN 0.219 nan 8.370 nan 0.000 0.460 171 E N 0.470 120.635 120.200 -0.059 0.000 2.106 171 E HA -0.082 4.202 4.350 -0.109 0.000 0.192 171 E C 2.061 178.615 176.600 -0.075 0.000 0.984 171 E CA 0.709 57.066 56.400 -0.073 0.000 0.806 171 E CB -0.159 29.482 29.700 -0.098 0.000 0.750 171 E HN 0.210 nan 8.360 nan 0.000 0.458 172 A N 1.479 124.239 122.820 -0.101 0.000 1.858 172 A HA -0.167 4.087 4.320 -0.109 0.000 0.216 172 A C 2.340 179.906 177.584 -0.031 0.000 1.190 172 A CA 1.230 53.217 52.037 -0.084 0.000 0.617 172 A CB -0.774 18.145 19.000 -0.134 0.000 0.827 172 A HN 0.164 nan 8.150 nan 0.000 0.443 173 I N -0.240 120.326 120.570 -0.007 0.000 2.151 173 I HA -0.307 3.797 4.170 -0.109 0.000 0.243 173 I C 2.439 178.535 176.117 -0.035 0.000 1.080 173 I CA 1.344 62.639 61.300 -0.008 0.000 1.339 173 I CB -0.340 37.652 38.000 -0.013 0.000 1.039 173 I HN 0.320 nan 8.210 nan 0.000 0.409 174 L N 0.264 121.463 121.223 -0.040 0.000 2.046 174 L HA -0.197 4.077 4.340 -0.109 0.000 0.208 174 L C 2.833 179.685 176.870 -0.030 0.000 1.077 174 L CA 1.315 56.130 54.840 -0.040 0.000 0.747 174 L CB -0.750 41.286 42.059 -0.039 0.000 0.896 174 L HN 0.247 nan 8.230 nan 0.000 0.432 175 A N -0.021 122.780 122.820 -0.031 0.000 2.024 175 A HA -0.163 4.091 4.320 -0.109 0.000 0.220 175 A C 2.420 179.998 177.584 -0.010 0.000 1.164 175 A CA 1.749 53.770 52.037 -0.026 0.000 0.643 175 A CB -0.550 18.429 19.000 -0.034 0.000 0.806 175 A HN 0.431 nan 8.150 nan 0.000 0.451 176 A N -1.100 121.717 122.820 -0.006 0.000 2.072 176 A HA 0.299 4.553 4.320 -0.109 0.000 0.216 176 A C 1.975 179.569 177.584 0.017 0.000 1.156 176 A CA 1.052 53.095 52.037 0.009 0.000 0.701 176 A CB -0.232 18.777 19.000 0.015 0.000 0.816 176 A HN 0.456 nan 8.150 nan 0.000 0.458 177 L N -1.780 119.446 121.223 0.005 0.000 2.388 177 L HA 0.087 4.361 4.340 -0.109 0.000 0.209 177 L C 2.320 179.196 176.870 0.010 0.000 1.061 177 L CA 0.330 55.178 54.840 0.013 0.000 0.834 177 L CB -0.415 41.639 42.059 -0.009 0.000 1.029 177 L HN 0.301 nan 8.230 nan 0.000 0.473 178 E N 0.743 120.941 120.200 -0.002 0.000 2.051 178 E HA -0.100 4.184 4.350 -0.109 0.000 0.192 178 E C -1.265 175.336 176.600 0.002 0.000 0.991 178 E CA 0.343 56.742 56.400 -0.003 0.000 0.799 178 E CB -1.313 28.381 29.700 -0.011 0.000 0.748 178 E HN 0.330 nan 8.360 nan 0.000 0.449 179 P HA -0.101 nan 4.420 nan 0.000 0.261 179 P C -2.215 175.089 177.300 0.008 0.000 1.158 179 P CA -0.026 63.076 63.100 0.003 0.000 0.758 179 P CB 0.116 31.819 31.700 0.006 0.000 0.763 180 P HA -0.104 nan 4.420 nan 0.000 0.242 180 P C 0.150 177.456 177.300 0.011 0.000 1.198 180 P CA 1.082 64.187 63.100 0.008 0.000 0.756 180 P CB 0.016 31.720 31.700 0.006 0.000 0.911 181 E N -1.112 119.096 120.200 0.013 0.000 2.320 181 E HA 0.431 4.715 4.350 -0.109 0.000 0.264 181 E C -2.937 173.674 176.600 0.018 0.000 0.923 181 E CA -2.974 53.435 56.400 0.015 0.000 0.796 181 E CB 0.234 29.942 29.700 0.014 0.000 1.262 181 E HN -0.206 nan 8.360 nan 0.000 0.428 182 P HA -0.004 nan 4.420 nan 0.000 0.264 182 P C 0.147 177.462 177.300 0.024 0.000 1.179 182 P CA 0.264 63.377 63.100 0.021 0.000 0.763 182 P CB 0.490 32.201 31.700 0.019 0.000 0.806 183 K N 2.235 122.652 120.400 0.028 0.000 2.155 183 K HA -0.134 4.121 4.320 -0.109 0.000 0.203 183 K C 1.817 178.433 176.600 0.027 0.000 1.052 183 K CA 1.003 57.308 56.287 0.030 0.000 0.948 183 K CB -0.059 32.464 32.500 0.039 0.000 0.728 183 K HN 0.378 nan 8.250 nan 0.000 0.448 184 K N 1.195 121.610 120.400 0.025 0.000 2.152 184 K HA -0.151 4.103 4.320 -0.109 0.000 0.206 184 K C 1.870 178.484 176.600 0.023 0.000 1.048 184 K CA 1.820 58.120 56.287 0.022 0.000 0.933 184 K CB 0.001 32.513 32.500 0.020 0.000 0.721 184 K HN 0.144 nan 8.250 nan 0.000 0.447 185 S N -0.309 115.405 115.700 0.023 0.000 2.481 185 S HA -0.057 4.348 4.470 -0.109 0.000 0.231 185 S C 1.886 176.504 174.600 0.030 0.000 0.996 185 S CA 0.492 58.707 58.200 0.024 0.000 0.942 185 S CB -0.002 63.211 63.200 0.021 0.000 0.768 185 S HN 0.322 nan 8.310 nan 0.000 0.520 186 R N 0.823 121.342 120.500 0.032 0.000 2.237 186 R HA 0.302 4.576 4.340 -0.109 0.000 0.195 186 R C 0.944 177.272 176.300 0.046 0.000 0.956 186 R CA -0.192 55.932 56.100 0.041 0.000 1.029 186 R CB 0.172 30.494 30.300 0.037 0.000 0.972 186 R HN 0.297 nan 8.270 nan 0.000 0.493 187 R N 0.732 121.252 120.500 0.032 0.000 2.449 187 R HA 0.016 4.291 4.340 -0.109 0.000 0.296 187 R C -0.697 175.625 176.300 0.037 0.000 1.047 187 R CA -0.156 55.957 56.100 0.022 0.000 1.018 187 R CB 0.402 30.710 30.300 0.013 0.000 0.962 187 R HN 0.171 nan 8.270 nan 0.000 0.428 188 c N 5.128 123.756 118.600 0.047 0.000 2.523 188 c HA 0.081 4.586 4.570 -0.109 0.000 0.406 188 c C 0.169 174.298 174.090 0.065 0.000 1.449 188 c CA -0.194 56.185 56.329 0.084 0.000 1.588 188 c CB -0.566 42.024 42.510 0.133 0.000 2.514 188 c HN 0.560 nan 8.230 nan 0.000 0.606 189 V N 8.532 128.485 119.914 0.065 0.000 2.313 189 V HA 0.483 4.538 4.120 -0.109 0.000 0.278 189 V C 0.071 176.205 176.094 0.066 0.000 1.017 189 V CA -0.192 62.140 62.300 0.053 0.000 0.823 189 V CB 0.832 32.678 31.823 0.038 0.000 1.010 189 V HN 0.748 nan 8.190 nan 0.000 0.443 190 L N 0.000 121.269 121.223 0.077 0.000 2.949 190 L HA 0.000 4.275 4.340 -0.109 0.000 0.249 190 L CA 0.000 54.897 54.840 0.095 0.000 0.813 190 L CB 0.000 42.148 42.059 0.148 0.000 0.961 190 L HN 0.000 nan 8.230 nan 0.000 0.502