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 3di1_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTHLFEGVGV ALTTPFTNNK VNIEALKTHV NFLLENNAQA IIVNGTTAES DATA SEQUENCE PTLTTDEKER ILKTVIDLVD KRVPVIAGTG TNDTEKSIQA SIQAKALGAD DATA SEQUENCE AIMLITPYYN KTNQRGLVKH FEAIADAVKL PVVLYNVPSR TNMTIEPETV DATA SEQUENCE EILSQHPYIV ALKDATNDFE YLEEVKKRID TNSFALYSGN DDNVVEYYQR DATA SEQUENCE GGQGVISVIA NVIPKEFQAL YDAQQSGLDI QDQFKPIGTL LSALSVDINP DATA SEQUENCE IPIKALTSYL GFGNYELRLP LVSLEDTDTK VLRETYDTFK A 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 0.000 176.240 176.300 -0.100 0.000 1.140 1 M CA 0.000 55.244 55.300 -0.093 0.000 0.988 1 M CB 0.000 32.562 32.600 -0.062 0.000 1.302 2 T N -3.680 110.763 114.554 -0.185 0.000 3.130 2 T HA 0.288 4.640 4.350 0.002 0.000 0.288 2 T C 0.365 175.017 174.700 -0.080 0.000 0.936 2 T CA -0.070 61.954 62.100 -0.127 0.000 0.897 2 T CB 0.301 69.097 68.868 -0.121 0.000 1.178 2 T HN 0.210 nan 8.240 nan 0.000 0.543 3 H N 1.204 120.264 119.070 -0.017 0.000 2.679 3 H HA 0.363 4.921 4.556 0.003 0.000 0.369 3 H C 1.589 176.930 175.328 0.022 0.000 1.178 3 H CA -0.710 55.321 56.048 -0.029 0.000 1.419 3 H CB 1.009 30.723 29.762 -0.079 0.000 1.458 3 H HN 0.100 nan 8.280 nan 0.000 0.605 4 L N 1.001 122.344 121.223 0.199 0.000 2.046 4 L HA -0.102 4.240 4.340 0.002 0.000 0.208 4 L C 0.584 177.630 176.870 0.294 0.000 1.077 4 L CA 1.512 56.479 54.840 0.213 0.000 0.747 4 L CB -0.100 42.107 42.059 0.248 0.000 0.896 4 L HN 0.503 nan 8.230 nan 0.000 0.432 5 F N -3.137 116.869 119.950 0.093 0.000 2.779 5 F HA 0.662 5.190 4.527 0.002 0.000 0.316 5 F C -1.036 174.827 175.800 0.105 0.000 1.164 5 F CA -1.275 56.746 58.000 0.036 0.000 0.924 5 F CB 1.312 40.262 39.000 -0.084 0.000 1.348 5 F HN -0.322 nan 8.300 nan 0.000 0.467 6 E N 0.311 120.559 120.200 0.080 0.000 2.393 6 E HA 0.633 4.985 4.350 0.002 0.000 0.273 6 E C -0.148 176.350 176.600 -0.170 0.000 0.918 6 E CA -0.550 55.787 56.400 -0.105 0.000 0.773 6 E CB 2.321 32.026 29.700 0.009 0.000 1.275 6 E HN 1.243 nan 8.360 nan 0.000 0.451 7 G N 0.000 108.352 108.800 -0.746 0.000 2.481 7 G HA2 -0.221 3.740 3.960 0.002 0.000 0.230 7 G HA3 -0.221 3.740 3.960 0.002 0.000 0.230 7 G C -0.910 173.853 174.900 -0.229 0.000 1.210 7 G CA -0.456 44.030 45.100 -1.024 0.000 0.936 7 G HN 0.461 nan 8.290 nan 0.000 0.583 8 V N 2.274 122.136 119.914 -0.088 0.000 2.348 8 V HA 0.630 4.752 4.120 0.002 0.000 0.270 8 V C 1.232 177.271 176.094 -0.091 0.000 1.037 8 V CA 0.397 62.723 62.300 0.043 0.000 0.872 8 V CB 0.605 32.509 31.823 0.135 0.000 1.002 8 V HN 1.508 nan 8.190 nan 0.000 0.464 9 G N 3.690 112.382 108.800 -0.180 0.000 2.425 9 G HA2 0.566 4.528 3.960 0.002 0.000 0.302 9 G HA3 0.566 4.528 3.960 0.002 0.000 0.302 9 G C -0.782 173.964 174.900 -0.256 0.000 1.159 9 G CA -0.432 44.347 45.100 -0.534 0.000 0.865 9 G HN 0.537 nan 8.290 nan 0.000 0.515 10 V N 1.140 120.890 119.914 -0.273 0.000 2.370 10 V HA 0.546 4.667 4.120 0.002 0.000 0.283 10 V C 0.649 176.620 176.094 -0.204 0.000 1.023 10 V CA -0.879 61.308 62.300 -0.188 0.000 0.857 10 V CB 1.317 33.034 31.823 -0.178 0.000 0.985 10 V HN 0.992 nan 8.190 nan 0.000 0.443 11 A N 5.715 128.438 122.820 -0.162 0.000 2.671 11 A HA 0.471 4.792 4.320 0.002 0.000 0.306 11 A C -0.226 177.272 177.584 -0.144 0.000 1.473 11 A CA -0.210 51.734 52.037 -0.154 0.000 1.155 11 A CB -0.459 18.461 19.000 -0.134 0.000 1.123 11 A HN 0.847 nan 8.150 nan 0.000 0.545 12 L N 3.863 124.976 121.223 -0.183 0.000 2.513 12 L HA 0.213 4.555 4.340 0.002 0.000 0.272 12 L C 1.108 177.885 176.870 -0.155 0.000 1.187 12 L CA 0.727 55.432 54.840 -0.224 0.000 0.895 12 L CB 0.275 42.165 42.059 -0.282 0.000 1.147 12 L HN 0.716 nan 8.230 nan 0.000 0.483 13 T N 1.215 115.702 114.554 -0.112 0.000 2.898 13 T HA 0.244 4.596 4.350 0.002 0.000 0.301 13 T C 0.332 174.959 174.700 -0.122 0.000 1.049 13 T CA -0.665 61.393 62.100 -0.070 0.000 1.095 13 T CB 0.236 69.115 68.868 0.019 0.000 0.976 13 T HN 0.698 nan 8.240 nan 0.000 0.539 14 T N 4.870 119.298 114.554 -0.209 0.000 2.749 14 T HA 0.406 4.757 4.350 0.002 0.000 0.295 14 T C -2.326 172.083 174.700 -0.484 0.000 0.936 14 T CA -0.929 60.950 62.100 -0.368 0.000 1.060 14 T CB 0.725 69.271 68.868 -0.536 0.000 0.904 14 T HN 0.544 nan 8.240 nan 0.000 0.500 15 P HA 0.404 nan 4.420 nan 0.000 0.293 15 P C -1.059 176.127 177.300 -0.190 0.000 1.313 15 P CA -0.446 62.556 63.100 -0.164 0.000 0.787 15 P CB 0.367 32.072 31.700 0.007 0.000 0.910 16 F N 1.156 121.139 119.950 0.055 0.000 2.492 16 F HA 0.541 5.070 4.527 0.002 0.000 0.327 16 F C 1.014 176.831 175.800 0.029 0.000 1.079 16 F CA -0.597 57.422 58.000 0.032 0.000 0.967 16 F CB 2.473 41.483 39.000 0.018 0.000 1.169 16 F HN 0.152 nan 8.300 nan 0.000 0.472 17 T N 2.270 116.975 114.554 0.251 0.000 3.170 17 T HA 0.214 4.565 4.350 0.002 0.000 0.315 17 T C -0.527 174.222 174.700 0.082 0.000 0.967 17 T CA -0.599 61.579 62.100 0.129 0.000 1.024 17 T CB 0.240 69.164 68.868 0.092 0.000 1.018 17 T HN 0.703 nan 8.240 nan 0.000 0.449 18 N N 4.325 123.050 118.700 0.041 0.000 2.714 18 N HA -0.224 4.517 4.740 0.002 0.000 0.252 18 N C 0.470 175.957 175.510 -0.038 0.000 1.014 18 N CA 1.627 54.675 53.050 -0.004 0.000 0.735 18 N CB -1.593 36.894 38.487 -0.000 0.000 0.924 18 N HN 0.947 nan 8.380 nan 0.000 0.540 19 N N -1.897 116.748 118.700 -0.091 0.000 2.815 19 N HA -0.251 4.490 4.740 0.002 0.000 0.247 19 N C -1.172 174.240 175.510 -0.164 0.000 1.030 19 N CA 1.926 54.801 53.050 -0.291 0.000 0.881 19 N CB -0.583 37.744 38.487 -0.266 0.000 1.134 19 N HN 0.727 nan 8.380 nan 0.000 0.582 20 K N 0.052 120.477 120.400 0.041 0.000 2.159 20 K HA 0.418 4.739 4.320 0.002 0.000 0.266 20 K C -0.188 176.585 176.600 0.290 0.000 0.975 20 K CA -0.862 55.500 56.287 0.126 0.000 0.865 20 K CB 1.838 34.382 32.500 0.072 0.000 1.087 20 K HN -0.082 nan 8.250 nan 0.000 0.446 21 V N 3.522 123.617 119.914 0.303 0.000 2.539 21 V HA -0.113 4.009 4.120 0.002 0.000 0.300 21 V C 0.644 176.808 176.094 0.116 0.000 1.019 21 V CA 0.147 62.571 62.300 0.206 0.000 1.160 21 V CB -0.218 31.679 31.823 0.123 0.000 0.901 21 V HN 0.691 nan 8.190 nan 0.000 0.481 22 N N 5.599 124.352 118.700 0.088 0.000 2.439 22 N HA 0.157 4.899 4.740 0.002 0.000 0.243 22 N C 0.818 176.355 175.510 0.044 0.000 1.088 22 N CA -0.404 52.686 53.050 0.066 0.000 0.940 22 N CB 0.911 39.441 38.487 0.070 0.000 1.180 22 N HN 0.512 nan 8.380 nan 0.000 0.505 23 I N 2.054 122.647 120.570 0.038 0.000 2.315 23 I HA -0.158 4.013 4.170 0.002 0.000 0.248 23 I C 1.834 177.969 176.117 0.029 0.000 1.117 23 I CA 0.929 62.245 61.300 0.027 0.000 1.404 23 I CB -0.420 37.594 38.000 0.024 0.000 1.071 23 I HN 0.498 nan 8.210 nan 0.000 0.419 24 E N 1.107 121.328 120.200 0.036 0.000 2.047 24 E HA -0.098 4.253 4.350 0.002 0.000 0.191 24 E C 2.351 178.988 176.600 0.062 0.000 0.987 24 E CA 1.371 57.796 56.400 0.041 0.000 0.799 24 E CB -0.335 29.386 29.700 0.035 0.000 0.752 24 E HN 0.405 nan 8.360 nan 0.000 0.449 25 A N 1.271 124.135 122.820 0.072 0.000 1.978 25 A HA -0.172 4.150 4.320 0.002 0.000 0.220 25 A C 2.248 179.910 177.584 0.129 0.000 1.170 25 A CA 1.402 53.512 52.037 0.121 0.000 0.636 25 A CB -0.536 18.529 19.000 0.109 0.000 0.810 25 A HN 0.247 nan 8.150 nan 0.000 0.448 26 L N -0.502 120.761 121.223 0.067 0.000 2.044 26 L HA -0.047 4.294 4.340 0.002 0.000 0.205 26 L C 2.168 179.045 176.870 0.011 0.000 1.075 26 L CA 2.200 57.055 54.840 0.025 0.000 0.747 26 L CB -0.449 41.605 42.059 -0.009 0.000 0.903 26 L HN 0.293 nan 8.230 nan 0.000 0.435 27 K N -1.064 119.350 120.400 0.024 0.000 2.097 27 K HA -0.118 4.204 4.320 0.002 0.000 0.206 27 K C 1.876 178.504 176.600 0.046 0.000 1.049 27 K CA 1.887 58.186 56.287 0.020 0.000 0.933 27 K CB -0.347 32.168 32.500 0.024 0.000 0.717 27 K HN 0.401 nan 8.250 nan 0.000 0.442 28 T N -0.252 114.355 114.554 0.088 0.000 2.737 28 T HA -0.174 4.178 4.350 0.002 0.000 0.265 28 T C 1.655 176.439 174.700 0.141 0.000 1.038 28 T CA 1.225 63.413 62.100 0.147 0.000 1.144 28 T CB -0.371 68.620 68.868 0.206 0.000 0.866 28 T HN 0.407 nan 8.240 nan 0.000 0.434 29 H N 0.309 119.267 119.070 -0.186 0.000 2.290 29 H HA -0.100 4.458 4.556 0.002 0.000 0.298 29 H C 2.243 177.409 175.328 -0.270 0.000 1.087 29 H CA 1.314 56.949 56.048 -0.689 0.000 1.291 29 H CB -0.065 29.207 29.762 -0.816 0.000 1.369 29 H HN 0.088 nan 8.280 nan 0.000 0.492 30 V N 1.065 120.924 119.914 -0.093 0.000 2.282 30 V HA -0.326 3.795 4.120 0.002 0.000 0.249 30 V C 1.880 177.955 176.094 -0.032 0.000 1.057 30 V CA 2.317 64.548 62.300 -0.116 0.000 1.032 30 V CB -0.711 31.048 31.823 -0.107 0.000 0.645 30 V HN 0.541 nan 8.190 nan 0.000 0.447 31 N N -0.549 118.169 118.700 0.029 0.000 2.104 31 N HA -0.219 4.523 4.740 0.002 0.000 0.190 31 N C 1.792 177.360 175.510 0.098 0.000 1.024 31 N CA 1.599 54.682 53.050 0.055 0.000 0.853 31 N CB -0.266 38.269 38.487 0.079 0.000 1.008 31 N HN 0.553 nan 8.380 nan 0.000 0.424 32 F N 1.389 121.348 119.950 0.014 0.000 2.102 32 F HA -0.135 4.393 4.527 0.002 0.000 0.298 32 F C 1.779 177.597 175.800 0.030 0.000 1.105 32 F CA 0.978 59.014 58.000 0.061 0.000 1.239 32 F CB -0.292 38.787 39.000 0.132 0.000 0.991 32 F HN -0.075 nan 8.300 nan 0.000 0.474 33 L N 0.582 121.761 121.223 -0.073 0.000 1.989 33 L HA -0.225 4.116 4.340 0.002 0.000 0.211 33 L C 2.454 179.198 176.870 -0.210 0.000 1.071 33 L CA 1.738 56.447 54.840 -0.219 0.000 0.749 33 L CB -1.434 40.533 42.059 -0.152 0.000 0.890 33 L HN 0.247 nan 8.230 nan 0.000 0.431 34 L N -1.106 120.037 121.223 -0.134 0.000 2.046 34 L HA -0.224 4.117 4.340 0.002 0.000 0.208 34 L C 2.459 179.270 176.870 -0.099 0.000 1.077 34 L CA 1.275 56.052 54.840 -0.106 0.000 0.747 34 L CB -0.515 41.500 42.059 -0.072 0.000 0.896 34 L HN 0.385 nan 8.230 nan 0.000 0.432 35 E N 0.229 120.371 120.200 -0.098 0.000 2.204 35 E HA -0.170 4.181 4.350 0.002 0.000 0.195 35 E C 1.014 177.542 176.600 -0.120 0.000 0.990 35 E CA 0.682 57.033 56.400 -0.080 0.000 0.821 35 E CB 0.219 29.895 29.700 -0.041 0.000 0.750 35 E HN 0.450 nan 8.360 nan 0.000 0.477 36 N N 0.512 119.083 118.700 -0.215 0.000 2.273 36 N HA 0.072 4.813 4.740 0.002 0.000 0.231 36 N C -0.813 174.621 175.510 -0.126 0.000 1.134 36 N CA 0.166 53.089 53.050 -0.212 0.000 0.856 36 N CB 0.435 38.673 38.487 -0.416 0.000 1.068 36 N HN 0.219 nan 8.380 nan 0.000 0.510 37 N N -0.646 117.996 118.700 -0.096 0.000 2.952 37 N HA -0.155 4.586 4.740 0.002 0.000 0.245 37 N C -0.194 175.280 175.510 -0.060 0.000 1.029 37 N CA 0.301 53.319 53.050 -0.054 0.000 0.870 37 N CB -1.102 37.377 38.487 -0.015 0.000 1.121 37 N HN 0.243 nan 8.380 nan 0.000 0.559 38 A N 0.530 123.290 122.820 -0.100 0.000 2.531 38 A HA 0.089 4.411 4.320 0.002 0.000 0.236 38 A C 1.223 178.719 177.584 -0.146 0.000 1.062 38 A CA 0.475 52.438 52.037 -0.123 0.000 0.760 38 A CB 0.363 19.267 19.000 -0.161 0.000 0.995 38 A HN 0.248 nan 8.150 nan 0.000 0.501 39 Q N -0.118 119.564 119.800 -0.197 0.000 2.319 39 Q HA 0.392 4.733 4.340 0.002 0.000 0.209 39 Q C 0.131 175.891 176.000 -0.400 0.000 0.884 39 Q CA 1.047 56.735 55.803 -0.192 0.000 0.938 39 Q CB 0.590 29.300 28.738 -0.046 0.000 1.098 39 Q HN 1.009 nan 8.270 nan 0.000 0.517 40 A N 0.621 123.097 122.820 -0.574 0.000 2.590 40 A HA 0.556 4.878 4.320 0.002 0.000 0.296 40 A C -1.508 175.770 177.584 -0.510 0.000 1.050 40 A CA -0.645 50.978 52.037 -0.690 0.000 0.697 40 A CB 0.955 19.060 19.000 -1.493 0.000 1.277 40 A HN 0.062 nan 8.150 nan 0.000 0.411 41 I N 2.345 122.693 120.570 -0.371 0.000 2.382 41 I HA 0.355 4.527 4.170 0.002 0.000 0.286 41 I C -0.968 174.993 176.117 -0.259 0.000 1.002 41 I CA -0.428 60.697 61.300 -0.292 0.000 1.135 41 I CB 1.049 38.912 38.000 -0.228 0.000 1.288 41 I HN 0.455 nan 8.210 nan 0.000 0.448 42 I N 7.437 127.854 120.570 -0.256 0.000 2.301 42 I HA 0.204 4.376 4.170 0.002 0.000 0.292 42 I C 0.301 176.324 176.117 -0.158 0.000 1.046 42 I CA -0.263 60.917 61.300 -0.200 0.000 1.282 42 I CB 1.047 38.919 38.000 -0.214 0.000 1.409 42 I HN 0.150 nan 8.210 nan 0.000 0.484 43 V N 6.948 126.790 119.914 -0.121 0.000 2.472 43 V HA 0.384 4.505 4.120 0.002 0.000 0.290 43 V C 0.406 176.464 176.094 -0.060 0.000 1.037 43 V CA -0.805 61.436 62.300 -0.098 0.000 0.908 43 V CB 1.217 32.988 31.823 -0.087 0.000 0.985 43 V HN 0.852 nan 8.190 nan 0.000 0.454 44 N N 2.252 120.920 118.700 -0.053 0.000 2.754 44 N HA -0.139 4.602 4.740 0.002 0.000 0.248 44 N C 0.389 175.902 175.510 0.006 0.000 1.093 44 N CA 1.087 54.127 53.050 -0.018 0.000 0.699 44 N CB -0.900 37.589 38.487 0.003 0.000 1.016 44 N HN 0.998 nan 8.380 nan 0.000 0.552 45 G N -0.550 108.240 108.800 -0.016 0.000 2.510 45 G HA2 0.335 4.296 3.960 0.002 0.000 0.280 45 G HA3 0.335 4.296 3.960 0.002 0.000 0.280 45 G C 1.126 176.050 174.900 0.041 0.000 1.386 45 G CA 0.464 45.574 45.100 0.017 0.000 1.047 45 G HN 0.122 nan 8.290 nan 0.000 0.527 46 T N 0.151 114.756 114.554 0.085 0.000 2.720 46 T HA -0.158 4.194 4.350 0.002 0.000 0.268 46 T C 2.523 177.240 174.700 0.027 0.000 1.037 46 T CA 2.056 64.198 62.100 0.069 0.000 1.144 46 T CB -0.547 68.392 68.868 0.118 0.000 0.864 46 T HN 0.424 nan 8.240 nan 0.000 0.444 47 T N 1.759 116.317 114.554 0.007 0.000 2.929 47 T HA 0.057 4.408 4.350 0.002 0.000 0.271 47 T C 2.086 176.774 174.700 -0.021 0.000 1.085 47 T CA 0.954 63.048 62.100 -0.010 0.000 1.125 47 T CB -0.338 68.510 68.868 -0.033 0.000 0.874 47 T HN 0.460 nan 8.240 nan 0.000 0.494 48 A N 0.552 123.354 122.820 -0.030 0.000 2.251 48 A HA 0.233 4.555 4.320 0.002 0.000 0.209 48 A C 0.802 178.374 177.584 -0.021 0.000 1.187 48 A CA 0.179 52.184 52.037 -0.054 0.000 0.823 48 A CB -0.330 18.636 19.000 -0.057 0.000 0.846 48 A HN 0.535 nan 8.150 nan 0.000 0.486 49 E N -0.665 119.544 120.200 0.015 0.000 2.513 49 E HA -0.221 4.131 4.350 0.002 0.000 0.257 49 E C 1.189 177.828 176.600 0.066 0.000 1.098 49 E CA 0.391 56.823 56.400 0.053 0.000 0.752 49 E CB -1.644 28.120 29.700 0.107 0.000 1.324 49 E HN 0.884 nan 8.360 nan 0.000 0.403 50 S N -1.211 114.517 115.700 0.047 0.000 2.419 50 S HA -0.095 4.376 4.470 0.002 0.000 0.235 50 S C -0.718 173.922 174.600 0.067 0.000 1.019 50 S CA 0.995 59.230 58.200 0.058 0.000 0.982 50 S CB -0.504 62.731 63.200 0.059 0.000 0.789 50 S HN 0.179 nan 8.310 nan 0.000 0.490 51 P HA -0.017 nan 4.420 nan 0.000 0.221 51 P C 1.355 178.689 177.300 0.056 0.000 1.145 51 P CA 1.630 64.761 63.100 0.052 0.000 0.795 51 P CB -0.378 31.332 31.700 0.017 0.000 0.775 52 T N -5.168 109.426 114.554 0.067 0.000 3.054 52 T HA 0.234 4.586 4.350 0.002 0.000 0.255 52 T C 0.457 175.210 174.700 0.088 0.000 1.035 52 T CA -0.180 61.959 62.100 0.065 0.000 0.941 52 T CB -0.562 68.341 68.868 0.058 0.000 1.026 52 T HN -0.095 nan 8.240 nan 0.000 0.533 53 L N 3.389 124.675 121.223 0.105 0.000 2.350 53 L HA 0.430 4.771 4.340 0.002 0.000 0.275 53 L C 1.110 178.025 176.870 0.074 0.000 1.099 53 L CA -0.952 53.956 54.840 0.113 0.000 0.808 53 L CB 0.966 43.090 42.059 0.109 0.000 1.149 53 L HN 0.270 nan 8.230 nan 0.000 0.442 54 T N -1.771 112.822 114.554 0.065 0.000 2.856 54 T HA 0.013 4.364 4.350 0.002 0.000 0.306 54 T C 1.191 175.919 174.700 0.046 0.000 1.062 54 T CA -0.427 61.701 62.100 0.047 0.000 1.083 54 T CB 0.964 69.854 68.868 0.037 0.000 0.984 54 T HN 0.642 nan 8.240 nan 0.000 0.542 55 T N 0.899 115.476 114.554 0.038 0.000 2.759 55 T HA -0.125 4.227 4.350 0.002 0.000 0.269 55 T C 1.600 176.318 174.700 0.031 0.000 1.042 55 T CA 1.559 63.680 62.100 0.035 0.000 1.140 55 T CB -0.522 68.364 68.868 0.029 0.000 0.864 55 T HN 0.685 nan 8.240 nan 0.000 0.455 56 D N 0.792 121.210 120.400 0.029 0.000 2.097 56 D HA -0.065 4.577 4.640 0.002 0.000 0.195 56 D C 2.262 178.581 176.300 0.032 0.000 0.989 56 D CA 1.031 55.047 54.000 0.027 0.000 0.827 56 D CB -0.113 40.702 40.800 0.026 0.000 0.966 56 D HN 0.532 nan 8.370 nan 0.000 0.456 57 E N 0.479 120.705 120.200 0.043 0.000 2.051 57 E HA -0.159 4.192 4.350 0.002 0.000 0.192 57 E C 2.118 178.742 176.600 0.039 0.000 0.991 57 E CA 0.840 57.272 56.400 0.054 0.000 0.799 57 E CB 0.049 29.802 29.700 0.088 0.000 0.748 57 E HN 0.256 nan 8.360 nan 0.000 0.449 58 K N 0.852 121.275 120.400 0.038 0.000 2.063 58 K HA -0.185 4.136 4.320 0.002 0.000 0.208 58 K C 2.110 178.719 176.600 0.014 0.000 1.048 58 K CA 1.337 57.639 56.287 0.025 0.000 0.928 58 K CB -0.079 32.440 32.500 0.032 0.000 0.713 58 K HN 0.165 nan 8.250 nan 0.000 0.442 59 E N 0.396 120.606 120.200 0.016 0.000 2.047 59 E HA -0.183 4.169 4.350 0.002 0.000 0.191 59 E C 2.173 178.776 176.600 0.006 0.000 0.987 59 E CA 0.798 57.204 56.400 0.010 0.000 0.799 59 E CB -0.003 29.704 29.700 0.012 0.000 0.752 59 E HN 0.174 nan 8.360 nan 0.000 0.449 60 R N 1.030 121.536 120.500 0.011 0.000 2.080 60 R HA -0.158 4.183 4.340 0.002 0.000 0.236 60 R C 2.244 178.545 176.300 0.001 0.000 1.137 60 R CA 1.401 57.507 56.100 0.009 0.000 0.943 60 R CB -0.273 30.038 30.300 0.018 0.000 0.846 60 R HN 0.117 nan 8.270 nan 0.000 0.431 61 I N 0.298 120.867 120.570 -0.002 0.000 2.179 61 I HA -0.280 3.892 4.170 0.002 0.000 0.242 61 I C 2.198 178.299 176.117 -0.028 0.000 1.088 61 I CA 0.797 62.086 61.300 -0.018 0.000 1.357 61 I CB -0.343 37.641 38.000 -0.027 0.000 1.051 61 I HN 0.248 nan 8.210 nan 0.000 0.409 62 L N 1.181 122.390 121.223 -0.023 0.000 1.989 62 L HA -0.243 4.099 4.340 0.002 0.000 0.211 62 L C 2.421 179.276 176.870 -0.025 0.000 1.071 62 L CA 1.997 56.820 54.840 -0.027 0.000 0.749 62 L CB -0.734 41.314 42.059 -0.018 0.000 0.890 62 L HN 0.046 nan 8.230 nan 0.000 0.431 63 K N -0.968 119.422 120.400 -0.016 0.000 2.147 63 K HA -0.117 4.205 4.320 0.002 0.000 0.205 63 K C 1.919 178.509 176.600 -0.016 0.000 1.049 63 K CA 2.024 58.303 56.287 -0.013 0.000 0.936 63 K CB -0.711 31.785 32.500 -0.006 0.000 0.722 63 K HN 0.454 nan 8.250 nan 0.000 0.446 64 T N -0.068 114.476 114.554 -0.017 0.000 2.737 64 T HA -0.091 4.261 4.350 0.002 0.000 0.265 64 T C 1.817 176.499 174.700 -0.029 0.000 1.038 64 T CA 1.538 63.627 62.100 -0.019 0.000 1.144 64 T CB -0.285 68.573 68.868 -0.016 0.000 0.866 64 T HN -0.035 nan 8.240 nan 0.000 0.434 65 V N 1.371 121.259 119.914 -0.043 0.000 2.343 65 V HA -0.126 3.996 4.120 0.002 0.000 0.247 65 V C 2.393 178.456 176.094 -0.052 0.000 1.051 65 V CA 1.354 63.618 62.300 -0.060 0.000 1.036 65 V CB -0.671 31.102 31.823 -0.083 0.000 0.654 65 V HN 0.463 nan 8.190 nan 0.000 0.451 66 I N 0.264 120.809 120.570 -0.042 0.000 2.127 66 I HA -0.264 3.908 4.170 0.002 0.000 0.241 66 I C 2.308 178.409 176.117 -0.028 0.000 1.075 66 I CA 1.857 63.136 61.300 -0.035 0.000 1.334 66 I CB -0.479 37.506 38.000 -0.026 0.000 1.040 66 I HN 0.320 nan 8.210 nan 0.000 0.405 67 D N 0.423 120.810 120.400 -0.021 0.000 2.117 67 D HA -0.138 4.504 4.640 0.002 0.000 0.198 67 D C 1.944 178.235 176.300 -0.016 0.000 0.982 67 D CA 0.956 54.946 54.000 -0.015 0.000 0.828 67 D CB -0.305 40.489 40.800 -0.010 0.000 0.967 67 D HN 0.141 nan 8.370 nan 0.000 0.464 68 L N 0.725 121.936 121.223 -0.020 0.000 1.961 68 L HA -0.153 4.189 4.340 0.002 0.000 0.210 68 L C 2.297 179.152 176.870 -0.025 0.000 1.072 68 L CA 1.403 56.231 54.840 -0.019 0.000 0.749 68 L CB -0.719 41.327 42.059 -0.022 0.000 0.889 68 L HN -0.120 nan 8.230 nan 0.000 0.432 69 V N 0.023 119.915 119.914 -0.038 0.000 2.370 69 V HA -0.330 3.792 4.120 0.002 0.000 0.252 69 V C 1.274 177.349 176.094 -0.032 0.000 1.068 69 V CA 1.734 64.007 62.300 -0.045 0.000 1.061 69 V CB -0.933 30.853 31.823 -0.063 0.000 0.656 69 V HN 0.846 nan 8.190 nan 0.000 0.455 70 D N -0.511 119.873 120.400 -0.026 0.000 2.708 70 D HA -0.241 4.400 4.640 0.002 0.000 0.236 70 D C 0.675 176.965 176.300 -0.017 0.000 1.146 70 D CA 0.878 54.868 54.000 -0.017 0.000 0.662 70 D CB -0.891 39.901 40.800 -0.013 0.000 1.059 70 D HN 0.503 nan 8.370 nan 0.000 0.428 71 K N -1.737 118.651 120.400 -0.021 0.000 3.341 71 K HA -0.254 4.067 4.320 0.002 0.000 0.305 71 K C 1.436 178.025 176.600 -0.018 0.000 1.270 71 K CA 1.292 57.569 56.287 -0.017 0.000 0.897 71 K CB -1.606 30.890 32.500 -0.007 0.000 1.264 71 K HN 0.589 nan 8.250 nan 0.000 0.468 72 R N 0.291 120.775 120.500 -0.027 0.000 2.115 72 R HA -0.029 4.312 4.340 0.002 0.000 0.226 72 R C 1.311 177.590 176.300 -0.035 0.000 1.100 72 R CA 1.505 57.589 56.100 -0.028 0.000 0.980 72 R CB 0.225 30.506 30.300 -0.031 0.000 0.875 72 R HN 0.255 nan 8.270 nan 0.000 0.445 73 V N -3.426 116.456 119.914 -0.054 0.000 3.181 73 V HA 0.538 4.659 4.120 0.002 0.000 0.308 73 V C -2.859 173.191 176.094 -0.074 0.000 1.214 73 V CA -3.090 59.168 62.300 -0.069 0.000 1.053 73 V CB 2.052 33.802 31.823 -0.121 0.000 1.069 73 V HN -0.197 nan 8.190 nan 0.000 0.441 74 P HA 0.322 nan 4.420 nan 0.000 0.271 74 P C -0.634 176.593 177.300 -0.121 0.000 1.216 74 P CA 0.027 63.087 63.100 -0.066 0.000 0.771 74 P CB 0.856 32.542 31.700 -0.023 0.000 0.864 75 V N 5.644 125.506 119.914 -0.086 0.000 2.348 75 V HA 0.273 4.394 4.120 0.002 0.000 0.270 75 V C 0.503 176.551 176.094 -0.078 0.000 1.037 75 V CA -0.259 61.983 62.300 -0.097 0.000 0.872 75 V CB 0.309 32.087 31.823 -0.074 0.000 1.002 75 V HN 0.384 nan 8.190 nan 0.000 0.464 76 I N 4.546 125.053 120.570 -0.104 0.000 2.330 76 I HA 0.584 4.756 4.170 0.002 0.000 0.289 76 I C 0.549 176.628 176.117 -0.063 0.000 1.001 76 I CA -0.396 60.860 61.300 -0.073 0.000 1.193 76 I CB 1.523 39.469 38.000 -0.091 0.000 1.345 76 I HN 0.621 nan 8.210 nan 0.000 0.461 77 A N 5.153 127.954 122.820 -0.031 0.000 2.269 77 A HA 0.617 4.938 4.320 0.002 0.000 0.302 77 A C 0.563 178.151 177.584 0.007 0.000 1.266 77 A CA -0.467 51.559 52.037 -0.019 0.000 0.894 77 A CB 0.405 19.399 19.000 -0.009 0.000 1.147 77 A HN 0.857 nan 8.150 nan 0.000 0.537 78 G N 1.720 110.527 108.800 0.012 0.000 2.367 78 G HA2 0.395 4.356 3.960 0.002 0.000 0.280 78 G HA3 0.395 4.356 3.960 0.002 0.000 0.280 78 G C 0.740 175.685 174.900 0.075 0.000 1.175 78 G CA 0.563 45.699 45.100 0.059 0.000 1.001 78 G HN 1.104 nan 8.290 nan 0.000 0.437 79 T N -0.323 114.289 114.554 0.096 0.000 3.016 79 T HA 0.297 4.648 4.350 0.002 0.000 0.271 79 T C 1.118 175.890 174.700 0.120 0.000 0.968 79 T CA 0.348 62.500 62.100 0.087 0.000 0.891 79 T CB 0.609 69.511 68.868 0.057 0.000 1.149 79 T HN 0.636 nan 8.240 nan 0.000 0.524 80 G N 1.954 110.857 108.800 0.171 0.000 2.390 80 G HA2 0.502 4.464 3.960 0.002 0.000 0.270 80 G HA3 0.502 4.464 3.960 0.002 0.000 0.270 80 G C 0.005 175.054 174.900 0.249 0.000 1.211 80 G CA 0.181 45.416 45.100 0.224 0.000 0.842 80 G HN 0.588 nan 8.290 nan 0.000 0.519 81 T N -1.126 113.557 114.554 0.215 0.000 2.645 81 T HA 0.358 4.709 4.350 0.002 0.000 0.273 81 T C 0.815 175.485 174.700 -0.050 0.000 0.960 81 T CA -0.511 61.690 62.100 0.168 0.000 1.051 81 T CB 1.517 70.461 68.868 0.126 0.000 1.366 81 T HN 0.390 nan 8.240 nan 0.000 0.536 82 N N -0.153 118.323 118.700 -0.374 0.000 2.314 82 N HA 0.141 4.882 4.740 0.002 0.000 0.200 82 N C -0.616 174.738 175.510 -0.261 0.000 1.135 82 N CA -0.207 52.529 53.050 -0.524 0.000 0.835 82 N CB -0.033 37.910 38.487 -0.907 0.000 0.989 82 N HN 0.647 nan 8.380 nan 0.000 0.478 83 D N -0.230 120.113 120.400 -0.096 0.000 2.471 83 D HA 0.247 4.888 4.640 0.002 0.000 0.245 83 D C 0.258 176.595 176.300 0.061 0.000 1.116 83 D CA -0.312 53.672 54.000 -0.028 0.000 0.853 83 D CB 1.694 42.483 40.800 -0.018 0.000 1.123 83 D HN -0.064 nan 8.370 nan 0.000 0.540 84 T N 2.536 117.149 114.554 0.098 0.000 2.708 84 T HA -0.183 4.168 4.350 0.002 0.000 0.266 84 T C 1.497 176.201 174.700 0.007 0.000 1.037 84 T CA 1.387 63.543 62.100 0.093 0.000 1.146 84 T CB 0.074 69.006 68.868 0.107 0.000 0.865 84 T HN 0.455 nan 8.240 nan 0.000 0.435 85 E N 1.655 121.860 120.200 0.008 0.000 2.038 85 E HA -0.134 4.218 4.350 0.002 0.000 0.195 85 E C 2.103 178.706 176.600 0.004 0.000 1.000 85 E CA 1.549 57.948 56.400 -0.001 0.000 0.803 85 E CB -0.189 29.511 29.700 -0.000 0.000 0.750 85 E HN 0.392 nan 8.360 nan 0.000 0.448 86 K N -0.090 120.319 120.400 0.014 0.000 2.063 86 K HA -0.098 4.224 4.320 0.002 0.000 0.208 86 K C 2.360 178.977 176.600 0.028 0.000 1.048 86 K CA 1.465 57.765 56.287 0.022 0.000 0.928 86 K CB -0.173 32.344 32.500 0.029 0.000 0.713 86 K HN 0.057 nan 8.250 nan 0.000 0.442 87 S N 1.345 117.066 115.700 0.035 0.000 2.370 87 S HA -0.132 4.339 4.470 0.002 0.000 0.226 87 S C 1.990 176.590 174.600 -0.000 0.000 1.033 87 S CA 1.139 59.358 58.200 0.033 0.000 1.011 87 S CB -0.272 62.951 63.200 0.038 0.000 0.852 87 S HN 0.205 nan 8.310 nan 0.000 0.457 88 I N 1.609 122.166 120.570 -0.022 0.000 2.142 88 I HA -0.224 3.947 4.170 0.002 0.000 0.240 88 I C 2.753 178.863 176.117 -0.012 0.000 1.078 88 I CA 1.132 62.416 61.300 -0.027 0.000 1.343 88 I CB -0.369 37.612 38.000 -0.031 0.000 1.046 88 I HN 0.246 nan 8.210 nan 0.000 0.405 89 Q N 0.588 120.386 119.800 -0.003 0.000 2.084 89 Q HA -0.159 4.182 4.340 0.002 0.000 0.202 89 Q C 2.434 178.437 176.000 0.006 0.000 0.978 89 Q CA 1.883 57.687 55.803 0.001 0.000 0.844 89 Q CB -0.650 28.091 28.738 0.005 0.000 0.898 89 Q HN 0.577 nan 8.270 nan 0.000 0.426 90 A N 0.568 123.397 122.820 0.014 0.000 1.972 90 A HA -0.140 4.181 4.320 0.002 0.000 0.219 90 A C 2.442 180.034 177.584 0.013 0.000 1.169 90 A CA 1.768 53.817 52.037 0.020 0.000 0.635 90 A CB -0.402 18.619 19.000 0.035 0.000 0.810 90 A HN 0.320 nan 8.150 nan 0.000 0.446 91 S N -0.328 115.376 115.700 0.008 0.000 2.371 91 S HA -0.032 4.439 4.470 0.002 0.000 0.224 91 S C 1.770 176.362 174.600 -0.014 0.000 1.029 91 S CA 1.199 59.398 58.200 -0.001 0.000 0.978 91 S CB -0.411 62.784 63.200 -0.009 0.000 0.833 91 S HN 0.549 nan 8.310 nan 0.000 0.466 92 I N 1.424 121.984 120.570 -0.016 0.000 2.286 92 I HA -0.217 3.955 4.170 0.002 0.000 0.248 92 I C 2.718 178.828 176.117 -0.012 0.000 1.115 92 I CA 1.190 62.478 61.300 -0.020 0.000 1.392 92 I CB -0.216 37.773 38.000 -0.017 0.000 1.065 92 I HN 0.268 nan 8.210 nan 0.000 0.418 93 Q N 1.129 120.926 119.800 -0.005 0.000 2.123 93 Q HA -0.103 4.238 4.340 0.002 0.000 0.199 93 Q C 2.122 178.121 176.000 -0.003 0.000 0.966 93 Q CA 1.943 57.745 55.803 -0.002 0.000 0.845 93 Q CB -0.222 28.518 28.738 0.004 0.000 0.907 93 Q HN 0.469 nan 8.270 nan 0.000 0.439 94 A N 0.744 123.562 122.820 -0.002 0.000 1.902 94 A HA -0.199 4.122 4.320 0.002 0.000 0.217 94 A C 2.077 179.656 177.584 -0.009 0.000 1.181 94 A CA 1.707 53.742 52.037 -0.004 0.000 0.623 94 A CB -0.638 18.362 19.000 -0.001 0.000 0.818 94 A HN 0.411 nan 8.150 nan 0.000 0.443 95 K N -0.260 120.132 120.400 -0.013 0.000 2.063 95 K HA -0.144 4.178 4.320 0.002 0.000 0.208 95 K C 2.127 178.720 176.600 -0.011 0.000 1.048 95 K CA 1.327 57.604 56.287 -0.017 0.000 0.928 95 K CB -0.342 32.140 32.500 -0.030 0.000 0.713 95 K HN 0.373 nan 8.250 nan 0.000 0.442 96 A N 1.042 123.856 122.820 -0.010 0.000 1.972 96 A HA -0.112 4.210 4.320 0.002 0.000 0.219 96 A C 2.011 179.592 177.584 -0.004 0.000 1.169 96 A CA 1.209 53.243 52.037 -0.006 0.000 0.635 96 A CB -0.433 18.564 19.000 -0.005 0.000 0.810 96 A HN 0.340 nan 8.150 nan 0.000 0.446 97 L N -1.831 119.389 121.223 -0.005 0.000 2.395 97 L HA 0.156 4.498 4.340 0.002 0.000 0.218 97 L C 1.615 178.481 176.870 -0.007 0.000 1.130 97 L CA 0.687 55.524 54.840 -0.005 0.000 0.826 97 L CB -0.068 41.988 42.059 -0.006 0.000 0.941 97 L HN 0.603 nan 8.230 nan 0.000 0.451 98 G N -0.392 108.403 108.800 -0.007 0.000 2.141 98 G HA2 -0.139 3.822 3.960 0.002 0.000 0.164 98 G HA3 -0.139 3.822 3.960 0.002 0.000 0.164 98 G C 0.286 175.181 174.900 -0.009 0.000 1.009 98 G CA -0.259 44.837 45.100 -0.006 0.000 0.677 98 G HN 0.404 nan 8.290 nan 0.000 0.508 99 A N 0.121 122.935 122.820 -0.011 0.000 2.483 99 A HA 0.506 4.828 4.320 0.002 0.000 0.238 99 A C 1.228 178.809 177.584 -0.004 0.000 1.070 99 A CA 0.903 52.932 52.037 -0.013 0.000 0.770 99 A CB 0.322 19.314 19.000 -0.013 0.000 1.008 99 A HN 0.242 nan 8.150 nan 0.000 0.497 100 D N 0.435 120.833 120.400 -0.003 0.000 2.249 100 D HA 0.298 4.940 4.640 0.002 0.000 0.205 100 D C 0.671 176.989 176.300 0.030 0.000 0.962 100 D CA 1.664 55.673 54.000 0.015 0.000 0.860 100 D CB 0.233 41.040 40.800 0.012 0.000 0.955 100 D HN 0.724 nan 8.370 nan 0.000 0.505 101 A N 0.419 123.250 122.820 0.019 0.000 2.610 101 A HA 0.614 4.936 4.320 0.002 0.000 0.291 101 A C -1.245 176.348 177.584 0.015 0.000 1.086 101 A CA -0.848 51.208 52.037 0.031 0.000 0.677 101 A CB 1.073 20.101 19.000 0.048 0.000 1.278 101 A HN 0.093 nan 8.150 nan 0.000 0.414 102 I N -1.716 118.867 120.570 0.022 0.000 2.603 102 I HA 0.795 4.966 4.170 0.002 0.000 0.300 102 I C -0.403 175.739 176.117 0.042 0.000 1.017 102 I CA -0.855 60.461 61.300 0.026 0.000 1.098 102 I CB 2.006 40.022 38.000 0.026 0.000 1.279 102 I HN 0.757 nan 8.210 nan 0.000 0.437 103 M N 6.272 125.906 119.600 0.056 0.000 2.268 103 M HA 0.567 5.049 4.480 0.002 0.000 0.344 103 M C -1.863 174.543 176.300 0.176 0.000 1.106 103 M CA -0.643 54.712 55.300 0.092 0.000 1.010 103 M CB 1.522 34.151 32.600 0.049 0.000 1.649 103 M HN 0.644 nan 8.290 nan 0.000 0.443 104 L N 6.763 128.125 121.223 0.231 0.000 2.345 104 L HA 0.507 4.848 4.340 0.002 0.000 0.274 104 L C -0.261 176.901 176.870 0.486 0.000 0.999 104 L CA -0.589 54.468 54.840 0.363 0.000 0.849 104 L CB 1.542 43.856 42.059 0.426 0.000 1.220 104 L HN 0.756 nan 8.230 nan 0.000 0.422 105 I N 2.150 122.986 120.570 0.443 0.000 2.938 105 I HA 0.065 4.237 4.170 0.002 0.000 0.285 105 I C 1.076 177.441 176.117 0.414 0.000 1.182 105 I CA 0.110 61.582 61.300 0.287 0.000 1.388 105 I CB 1.362 39.399 38.000 0.062 0.000 1.390 105 I HN 0.763 nan 8.210 nan 0.000 0.600 106 T N 4.015 118.755 114.554 0.309 0.000 2.855 106 T HA 0.251 4.603 4.350 0.002 0.000 0.314 106 T C -2.334 172.359 174.700 -0.012 0.000 1.077 106 T CA -1.079 61.115 62.100 0.157 0.000 1.095 106 T CB 0.398 69.337 68.868 0.118 0.000 0.987 106 T HN 0.351 nan 8.240 nan 0.000 0.546 107 P HA 0.280 nan 4.420 nan 0.000 0.271 107 P C -1.107 176.110 177.300 -0.139 0.000 1.238 107 P CA -0.067 62.801 63.100 -0.386 0.000 0.794 107 P CB 0.030 31.434 31.700 -0.494 0.000 0.959 108 Y N -2.090 118.163 120.300 -0.079 0.000 2.592 108 Y HA 0.452 5.003 4.550 0.002 0.000 0.334 108 Y C 0.506 176.449 175.900 0.072 0.000 1.136 108 Y CA -1.195 56.896 58.100 -0.014 0.000 1.042 108 Y CB -0.095 38.360 38.460 -0.009 0.000 1.325 108 Y HN 0.497 nan 8.280 nan 0.000 0.457 109 Y N 2.065 122.432 120.300 0.111 0.000 2.739 109 Y HA -0.486 4.065 4.550 0.002 0.000 0.479 109 Y C 1.515 177.393 175.900 -0.037 0.000 1.139 109 Y CA 3.085 61.210 58.100 0.042 0.000 2.846 109 Y CB -1.765 36.744 38.460 0.081 0.000 1.043 109 Y HN 0.883 nan 8.280 nan 0.000 0.581 110 N N 2.306 120.768 118.700 -0.396 0.000 2.188 110 N HA -0.023 4.719 4.740 0.002 0.000 0.184 110 N C 0.673 176.044 175.510 -0.233 0.000 1.018 110 N CA 1.665 54.466 53.050 -0.414 0.000 0.858 110 N CB -0.341 37.916 38.487 -0.383 0.000 0.989 110 N HN 0.798 nan 8.380 nan 0.000 0.426 111 K N -1.984 118.305 120.400 -0.185 0.000 1.158 111 K HA -0.207 4.114 4.320 0.002 0.000 0.761 111 K C -0.425 176.071 176.600 -0.174 0.000 1.935 111 K CA 1.346 57.548 56.287 -0.141 0.000 1.254 111 K CB -1.398 31.056 32.500 -0.076 0.000 2.305 111 K HN 0.446 nan 8.250 nan 0.000 0.429 112 T N -0.530 113.940 114.554 -0.139 0.000 2.733 112 T HA 0.358 4.709 4.350 0.002 0.000 0.312 112 T C -1.679 172.974 174.700 -0.079 0.000 1.590 112 T CA -0.304 61.720 62.100 -0.127 0.000 1.005 112 T CB 1.033 69.797 68.868 -0.172 0.000 1.528 112 T HN 0.707 nan 8.240 nan 0.000 0.496 113 N N 1.832 120.496 118.700 -0.059 0.000 2.364 113 N HA 0.257 4.999 4.740 0.002 0.000 0.264 113 N C 0.968 176.467 175.510 -0.017 0.000 1.263 113 N CA -0.275 52.757 53.050 -0.030 0.000 0.959 113 N CB 0.212 38.686 38.487 -0.022 0.000 1.204 113 N HN 0.452 nan 8.380 nan 0.000 0.550 114 Q N -0.465 119.340 119.800 0.009 0.000 2.119 114 Q HA -0.077 4.264 4.340 0.002 0.000 0.201 114 Q C 1.905 177.927 176.000 0.036 0.000 0.972 114 Q CA 1.092 56.916 55.803 0.035 0.000 0.847 114 Q CB -0.394 28.372 28.738 0.047 0.000 0.903 114 Q HN 0.722 nan 8.270 nan 0.000 0.433 115 R N 0.021 120.534 120.500 0.022 0.000 2.080 115 R HA -0.130 4.212 4.340 0.002 0.000 0.236 115 R C 2.224 178.533 176.300 0.015 0.000 1.137 115 R CA 1.745 57.858 56.100 0.022 0.000 0.943 115 R CB -0.600 29.707 30.300 0.012 0.000 0.846 115 R HN 0.318 nan 8.270 nan 0.000 0.431 116 G N 0.672 109.466 108.800 -0.010 0.000 2.443 116 G HA2 -0.222 3.740 3.960 0.002 0.000 0.219 116 G HA3 -0.222 3.740 3.960 0.002 0.000 0.219 116 G C 1.273 176.146 174.900 -0.045 0.000 1.131 116 G CA 0.467 45.550 45.100 -0.028 0.000 0.775 116 G HN 0.301 nan 8.290 nan 0.000 0.547 117 L N 0.728 121.919 121.223 -0.054 0.000 2.056 117 L HA 0.049 4.391 4.340 0.002 0.000 0.207 117 L C 2.874 179.752 176.870 0.013 0.000 1.078 117 L CA 1.280 56.057 54.840 -0.105 0.000 0.749 117 L CB -0.477 41.565 42.059 -0.028 0.000 0.901 117 L HN 0.065 nan 8.230 nan 0.000 0.433 118 V N -0.139 119.841 119.914 0.110 0.000 2.295 118 V HA -0.279 3.843 4.120 0.002 0.000 0.246 118 V C 2.712 178.887 176.094 0.135 0.000 1.049 118 V CA 1.700 64.105 62.300 0.175 0.000 1.024 118 V CB -0.723 31.182 31.823 0.136 0.000 0.648 118 V HN 0.399 nan 8.190 nan 0.000 0.447 119 K N -0.322 120.125 120.400 0.078 0.000 2.063 119 K HA -0.228 4.094 4.320 0.002 0.000 0.208 119 K C 2.050 178.681 176.600 0.053 0.000 1.048 119 K CA 2.101 58.425 56.287 0.062 0.000 0.928 119 K CB -0.848 31.674 32.500 0.037 0.000 0.713 119 K HN 0.751 nan 8.250 nan 0.000 0.442 120 H N -0.195 118.814 119.070 -0.102 0.000 2.270 120 H HA -0.089 4.468 4.556 0.003 0.000 0.299 120 H C 1.813 177.081 175.328 -0.101 0.000 1.077 120 H CA 1.983 57.926 56.048 -0.175 0.000 1.294 120 H CB -0.236 29.314 29.762 -0.353 0.000 1.371 120 H HN 0.041 nan 8.280 nan 0.000 0.491 121 F N 1.277 121.238 119.950 0.019 0.000 2.134 121 F HA -0.083 4.445 4.527 0.002 0.000 0.299 121 F C 2.559 178.297 175.800 -0.104 0.000 1.097 121 F CA 1.529 59.492 58.000 -0.062 0.000 1.264 121 F CB -0.600 38.438 39.000 0.063 0.000 1.001 121 F HN 0.358 nan 8.300 nan 0.000 0.479 122 E N -0.189 120.104 120.200 0.154 0.000 2.106 122 E HA -0.162 4.189 4.350 0.002 0.000 0.192 122 E C 2.396 179.028 176.600 0.053 0.000 0.984 122 E CA 0.968 57.425 56.400 0.095 0.000 0.806 122 E CB -0.299 29.508 29.700 0.178 0.000 0.750 122 E HN 0.348 nan 8.360 nan 0.000 0.458 123 A N 1.028 123.859 122.820 0.018 0.000 1.930 123 A HA -0.131 4.190 4.320 0.002 0.000 0.217 123 A C 2.123 179.682 177.584 -0.041 0.000 1.175 123 A CA 0.871 52.905 52.037 -0.004 0.000 0.627 123 A CB -0.438 18.548 19.000 -0.024 0.000 0.815 123 A HN 0.113 nan 8.150 nan 0.000 0.443 124 I N -0.205 120.309 120.570 -0.093 0.000 2.163 124 I HA -0.243 3.928 4.170 0.002 0.000 0.240 124 I C 2.981 179.054 176.117 -0.074 0.000 1.081 124 I CA 1.077 62.320 61.300 -0.094 0.000 1.353 124 I CB -0.435 37.491 38.000 -0.124 0.000 1.054 124 I HN 0.323 nan 8.210 nan 0.000 0.407 125 A N 0.541 123.302 122.820 -0.099 0.000 1.908 125 A HA -0.252 4.069 4.320 0.002 0.000 0.218 125 A C 1.962 179.507 177.584 -0.065 0.000 1.181 125 A CA 2.165 54.099 52.037 -0.172 0.000 0.627 125 A CB -0.630 18.072 19.000 -0.497 0.000 0.818 125 A HN 0.359 nan 8.150 nan 0.000 0.445 126 D N -0.051 120.379 120.400 0.050 0.000 2.117 126 D HA -0.048 4.594 4.640 0.002 0.000 0.197 126 D C 2.258 178.573 176.300 0.025 0.000 0.987 126 D CA 1.570 55.653 54.000 0.138 0.000 0.829 126 D CB -0.426 40.464 40.800 0.150 0.000 0.961 126 D HN 0.420 nan 8.370 nan 0.000 0.460 127 A N 0.320 123.133 122.820 -0.013 0.000 1.930 127 A HA -0.096 4.225 4.320 0.002 0.000 0.217 127 A C 2.325 179.869 177.584 -0.068 0.000 1.175 127 A CA 1.388 53.406 52.037 -0.032 0.000 0.627 127 A CB -0.503 18.479 19.000 -0.031 0.000 0.815 127 A HN 0.211 nan 8.150 nan 0.000 0.443 128 V N -1.090 118.758 119.914 -0.109 0.000 3.125 128 V HA 0.092 4.213 4.120 0.002 0.000 0.249 128 V C 0.509 176.451 176.094 -0.253 0.000 1.113 128 V CA 1.063 63.281 62.300 -0.137 0.000 1.106 128 V CB -0.640 31.117 31.823 -0.109 0.000 0.768 128 V HN 0.608 nan 8.190 nan 0.000 0.468 129 K N 0.126 120.256 120.400 -0.450 0.000 3.148 129 K HA -0.215 4.106 4.320 0.002 0.000 0.267 129 K C -0.656 175.376 176.600 -0.946 0.000 0.996 129 K CA 0.686 56.348 56.287 -1.042 0.000 0.737 129 K CB -1.265 30.918 32.500 -0.530 0.000 1.308 129 K HN 0.384 nan 8.250 nan 0.000 0.470 130 L N -0.810 120.049 121.223 -0.606 0.000 2.393 130 L HA 0.552 4.893 4.340 0.002 0.000 0.260 130 L C -2.569 174.345 176.870 0.074 0.000 1.002 130 L CA -2.151 52.599 54.840 -0.150 0.000 0.818 130 L CB 1.884 43.896 42.059 -0.078 0.000 1.369 130 L HN -0.230 nan 8.230 nan 0.000 0.412 131 P HA 0.133 nan 4.420 nan 0.000 0.266 131 P C -1.326 176.038 177.300 0.108 0.000 1.195 131 P CA 0.084 63.308 63.100 0.208 0.000 0.768 131 P CB 0.546 32.338 31.700 0.154 0.000 0.838 132 V N 4.662 124.632 119.914 0.092 0.000 2.448 132 V HA 0.248 4.369 4.120 0.002 0.000 0.295 132 V C -0.015 176.081 176.094 0.002 0.000 1.025 132 V CA -0.639 61.683 62.300 0.037 0.000 0.859 132 V CB 2.238 34.067 31.823 0.011 0.000 0.988 132 V HN 0.176 nan 8.190 nan 0.000 0.431 133 V N 6.467 126.386 119.914 0.009 0.000 2.350 133 V HA 0.402 4.524 4.120 0.002 0.000 0.276 133 V C 0.212 176.310 176.094 0.006 0.000 1.028 133 V CA -0.454 61.847 62.300 0.001 0.000 0.860 133 V CB 1.171 33.021 31.823 0.045 0.000 0.990 133 V HN 0.636 nan 8.190 nan 0.000 0.453 134 L N 4.490 125.682 121.223 -0.052 0.000 2.464 134 L HA 0.349 4.691 4.340 0.002 0.000 0.264 134 L C -0.496 176.470 176.870 0.160 0.000 1.199 134 L CA -0.173 54.602 54.840 -0.108 0.000 0.818 134 L CB 0.224 42.142 42.059 -0.235 0.000 1.102 134 L HN 0.643 nan 8.230 nan 0.000 0.473 135 Y N 2.135 122.468 120.300 0.053 0.000 2.307 135 Y HA 0.379 4.931 4.550 0.003 0.000 0.323 135 Y C -1.211 174.776 175.900 0.145 0.000 1.100 135 Y CA -1.839 56.324 58.100 0.106 0.000 1.140 135 Y CB 1.151 39.675 38.460 0.106 0.000 1.159 135 Y HN 0.538 nan 8.280 nan 0.000 0.436 136 N N 4.686 123.560 118.700 0.291 0.000 2.476 136 N HA 0.489 5.230 4.740 0.002 0.000 0.257 136 N C -1.929 173.594 175.510 0.021 0.000 0.970 136 N CA -0.232 52.876 53.050 0.096 0.000 0.938 136 N CB 1.648 40.209 38.487 0.124 0.000 1.144 136 N HN 0.469 nan 8.380 nan 0.000 0.500 137 V N 7.125 126.965 119.914 -0.124 0.000 2.564 137 V HA 0.413 4.535 4.120 0.002 0.000 0.259 137 V C -1.977 174.059 176.094 -0.097 0.000 0.936 137 V CA -1.659 60.581 62.300 -0.099 0.000 0.867 137 V CB 1.577 33.330 31.823 -0.118 0.000 1.076 137 V HN 0.559 nan 8.190 nan 0.000 0.476 138 P HA -0.118 nan 4.420 nan 0.000 0.219 138 P C 1.780 179.050 177.300 -0.050 0.000 1.146 138 P CA 1.918 64.977 63.100 -0.068 0.000 0.808 138 P CB 0.170 31.817 31.700 -0.089 0.000 0.779 139 S N -1.015 114.656 115.700 -0.047 0.000 2.474 139 S HA -0.067 4.405 4.470 0.002 0.000 0.235 139 S C 1.804 176.383 174.600 -0.036 0.000 0.997 139 S CA 0.740 58.920 58.200 -0.033 0.000 0.949 139 S CB -0.662 62.523 63.200 -0.024 0.000 0.766 139 S HN 0.184 nan 8.310 nan 0.000 0.517 140 R N 0.403 120.870 120.500 -0.055 0.000 2.279 140 R HA 0.141 4.482 4.340 0.002 0.000 0.195 140 R C 2.074 178.339 176.300 -0.059 0.000 0.905 140 R CA 1.148 57.202 56.100 -0.076 0.000 1.044 140 R CB 0.032 30.257 30.300 -0.124 0.000 1.056 140 R HN 0.682 nan 8.270 nan 0.000 0.535 141 T N -2.938 111.596 114.554 -0.033 0.000 2.971 141 T HA 0.082 4.433 4.350 0.002 0.000 0.252 141 T C 0.820 175.543 174.700 0.039 0.000 1.022 141 T CA -0.262 61.860 62.100 0.037 0.000 0.980 141 T CB 0.161 69.050 68.868 0.035 0.000 1.044 141 T HN 0.047 nan 8.240 nan 0.000 0.501 142 N N 1.768 120.473 118.700 0.008 0.000 2.714 142 N HA -0.142 4.599 4.740 0.002 0.000 0.250 142 N C -0.032 175.480 175.510 0.003 0.000 1.117 142 N CA 1.476 54.530 53.050 0.006 0.000 0.719 142 N CB -1.175 37.325 38.487 0.021 0.000 1.081 142 N HN 0.853 nan 8.380 nan 0.000 0.557 143 M N -3.763 115.836 119.600 -0.002 0.000 2.716 143 M HA 0.615 5.096 4.480 0.002 0.000 0.278 143 M C -0.349 175.949 176.300 -0.004 0.000 1.281 143 M CA -0.658 54.641 55.300 -0.001 0.000 0.814 143 M CB 2.526 35.124 32.600 -0.003 0.000 1.719 143 M HN -0.135 nan 8.290 nan 0.000 0.457 144 T N -0.025 114.539 114.554 0.017 0.000 2.812 144 T HA 0.740 5.092 4.350 0.002 0.000 0.294 144 T C -1.712 173.052 174.700 0.106 0.000 1.159 144 T CA -0.819 61.295 62.100 0.024 0.000 1.008 144 T CB 1.575 70.433 68.868 -0.018 0.000 1.289 144 T HN 0.648 nan 8.240 nan 0.000 0.514 145 I N 3.326 123.998 120.570 0.171 0.000 2.330 145 I HA 0.348 4.519 4.170 0.002 0.000 0.286 145 I C 0.468 176.761 176.117 0.293 0.000 1.025 145 I CA -0.899 60.548 61.300 0.244 0.000 1.197 145 I CB 1.183 39.356 38.000 0.288 0.000 1.358 145 I HN 0.499 nan 8.210 nan 0.000 0.467 146 E N 7.194 127.520 120.200 0.209 0.000 2.418 146 E HA 0.038 4.389 4.350 0.002 0.000 0.261 146 E C -1.595 175.079 176.600 0.123 0.000 1.070 146 E CA -1.483 55.033 56.400 0.194 0.000 0.931 146 E CB 0.468 30.234 29.700 0.111 0.000 0.954 146 E HN 0.314 nan 8.360 nan 0.000 0.439 147 P HA -0.188 nan 4.420 nan 0.000 0.216 147 P C 0.700 177.952 177.300 -0.080 0.000 1.153 147 P CA 1.515 64.535 63.100 -0.133 0.000 0.858 147 P CB 0.307 31.898 31.700 -0.182 0.000 0.789 148 E N -1.108 119.072 120.200 -0.032 0.000 2.085 148 E HA -0.141 4.210 4.350 0.002 0.000 0.194 148 E C 1.925 178.517 176.600 -0.012 0.000 0.994 148 E CA 1.640 58.025 56.400 -0.026 0.000 0.801 148 E CB -1.862 27.836 29.700 -0.004 0.000 0.743 148 E HN 0.237 nan 8.360 nan 0.000 0.453 149 T N 0.588 115.158 114.554 0.025 0.000 2.746 149 T HA -0.114 4.238 4.350 0.002 0.000 0.267 149 T C 2.024 176.744 174.700 0.033 0.000 1.039 149 T CA 1.289 63.423 62.100 0.057 0.000 1.142 149 T CB -0.366 68.568 68.868 0.110 0.000 0.866 149 T HN -0.008 nan 8.240 nan 0.000 0.444 150 V N 1.418 121.328 119.914 -0.007 0.000 2.407 150 V HA -0.193 3.928 4.120 0.002 0.000 0.248 150 V C 2.504 178.451 176.094 -0.246 0.000 1.055 150 V CA 1.854 64.088 62.300 -0.109 0.000 1.049 150 V CB -0.636 31.108 31.823 -0.132 0.000 0.662 150 V HN 0.550 nan 8.190 nan 0.000 0.455 151 E N 0.309 120.398 120.200 -0.186 0.000 2.033 151 E HA -0.255 4.096 4.350 0.002 0.000 0.199 151 E C 2.193 178.719 176.600 -0.124 0.000 1.011 151 E CA 2.108 58.399 56.400 -0.181 0.000 0.815 151 E CB -0.230 29.402 29.700 -0.114 0.000 0.755 151 E HN 0.584 nan 8.360 nan 0.000 0.451 152 I N 0.444 120.982 120.570 -0.053 0.000 2.118 152 I HA -0.302 3.870 4.170 0.002 0.000 0.241 152 I C 2.265 178.400 176.117 0.030 0.000 1.070 152 I CA 0.733 62.034 61.300 0.000 0.000 1.327 152 I CB -0.237 37.784 38.000 0.035 0.000 1.034 152 I HN 0.259 nan 8.210 nan 0.000 0.405 153 L N 0.607 121.851 121.223 0.034 0.000 2.141 153 L HA -0.166 4.175 4.340 0.002 0.000 0.209 153 L C 2.840 179.765 176.870 0.091 0.000 1.094 153 L CA 2.088 56.982 54.840 0.090 0.000 0.763 153 L CB -1.420 40.691 42.059 0.087 0.000 0.908 153 L HN 0.383 nan 8.230 nan 0.000 0.437 154 S N -1.271 114.377 115.700 -0.088 0.000 2.442 154 S HA -0.240 4.232 4.470 0.002 0.000 0.236 154 S C 1.747 176.387 174.600 0.067 0.000 1.007 154 S CA 0.915 59.053 58.200 -0.103 0.000 0.965 154 S CB -0.452 62.391 63.200 -0.595 0.000 0.773 154 S HN 0.571 nan 8.310 nan 0.000 0.504 155 Q N 0.097 119.922 119.800 0.041 0.000 2.435 155 Q HA 0.078 4.419 4.340 0.002 0.000 0.207 155 Q C 0.509 176.556 176.000 0.079 0.000 0.956 155 Q CA 0.407 56.237 55.803 0.046 0.000 0.917 155 Q CB -0.100 28.647 28.738 0.015 0.000 0.997 155 Q HN 0.660 nan 8.270 nan 0.000 0.497 156 H N 1.761 120.871 119.070 0.066 0.000 2.803 156 H HA 0.009 4.566 4.556 0.002 0.000 0.330 156 H C -1.636 173.731 175.328 0.065 0.000 1.057 156 H CA -1.665 54.434 56.048 0.085 0.000 1.458 156 H CB 1.289 31.128 29.762 0.128 0.000 1.470 156 H HN -0.003 nan 8.280 nan 0.000 0.560 157 P HA -0.149 nan 4.420 nan 0.000 0.220 157 P C 0.615 177.884 177.300 -0.052 0.000 1.148 157 P CA 1.270 64.319 63.100 -0.085 0.000 0.803 157 P CB 0.085 31.616 31.700 -0.281 0.000 0.782 158 Y N -0.636 119.934 120.300 0.449 0.000 2.500 158 Y HA 0.221 4.772 4.550 0.002 0.000 0.270 158 Y C 1.492 177.473 175.900 0.136 0.000 1.134 158 Y CA -0.077 58.173 58.100 0.251 0.000 1.293 158 Y CB -0.230 38.356 38.460 0.209 0.000 1.063 158 Y HN -0.161 nan 8.280 nan 0.000 0.534 159 I N 1.273 122.013 120.570 0.283 0.000 2.297 159 I HA 0.117 4.289 4.170 0.002 0.000 0.291 159 I C 0.724 176.974 176.117 0.221 0.000 1.033 159 I CA -0.313 61.097 61.300 0.184 0.000 1.253 159 I CB 1.083 39.178 38.000 0.158 0.000 1.396 159 I HN -0.089 nan 8.210 nan 0.000 0.476 160 V N 2.746 122.662 119.914 0.003 0.000 3.548 160 V HA 0.710 4.831 4.120 0.002 0.000 0.279 160 V C 0.422 176.065 176.094 -0.752 0.000 1.446 160 V CA 0.293 62.495 62.300 -0.163 0.000 1.023 160 V CB 0.327 32.138 31.823 -0.021 0.000 0.820 160 V HN 0.663 nan 8.190 nan 0.000 0.438 161 A N 0.445 122.699 122.820 -0.943 0.000 2.599 161 A HA 0.871 5.192 4.320 0.002 0.000 0.290 161 A C -2.042 175.182 177.584 -0.600 0.000 1.101 161 A CA -0.454 50.973 52.037 -1.017 0.000 0.674 161 A CB 2.015 20.823 19.000 -0.320 0.000 1.277 161 A HN 0.972 nan 8.150 nan 0.000 0.419 162 L N 0.271 121.325 121.223 -0.282 0.000 2.438 162 L HA 0.652 4.994 4.340 0.002 0.000 0.270 162 L C -0.461 176.497 176.870 0.147 0.000 0.972 162 L CA -0.273 54.620 54.840 0.087 0.000 0.831 162 L CB 1.820 44.076 42.059 0.328 0.000 1.273 162 L HN 0.705 nan 8.230 nan 0.000 0.405 163 K N 3.361 123.875 120.400 0.190 0.000 2.264 163 K HA 0.286 4.608 4.320 0.002 0.000 0.277 163 K C -1.106 175.628 176.600 0.223 0.000 1.067 163 K CA -0.371 56.021 56.287 0.174 0.000 0.900 163 K CB 0.637 33.143 32.500 0.010 0.000 1.124 163 K HN 0.698 nan 8.250 nan 0.000 0.469 164 D N 4.126 124.634 120.400 0.179 0.000 2.473 164 D HA 0.223 4.864 4.640 0.002 0.000 0.226 164 D C -0.324 176.037 176.300 0.101 0.000 1.089 164 D CA -0.489 53.637 54.000 0.210 0.000 0.883 164 D CB 1.244 42.257 40.800 0.355 0.000 1.029 164 D HN 0.509 nan 8.370 nan 0.000 0.517 165 A N 3.057 125.942 122.820 0.109 0.000 2.577 165 A HA 0.153 4.474 4.320 0.002 0.000 0.280 165 A C 1.641 179.211 177.584 -0.023 0.000 1.331 165 A CA 0.176 52.248 52.037 0.058 0.000 0.935 165 A CB -0.488 18.606 19.000 0.156 0.000 1.082 165 A HN 0.568 nan 8.150 nan 0.000 0.525 166 T N -2.845 111.654 114.554 -0.092 0.000 2.951 166 T HA -0.099 4.252 4.350 0.002 0.000 0.268 166 T C 1.017 175.623 174.700 -0.157 0.000 1.073 166 T CA 0.911 62.894 62.100 -0.195 0.000 1.134 166 T CB -0.462 68.136 68.868 -0.451 0.000 0.884 166 T HN 0.453 nan 8.240 nan 0.000 0.479 167 N N 1.657 120.259 118.700 -0.162 0.000 2.721 167 N HA -0.155 4.587 4.740 0.002 0.000 0.249 167 N C -1.292 174.033 175.510 -0.308 0.000 1.072 167 N CA 1.023 53.931 53.050 -0.236 0.000 0.710 167 N CB -1.531 36.895 38.487 -0.102 0.000 0.993 167 N HN 0.717 nan 8.380 nan 0.000 0.547 168 D N -0.693 119.514 120.400 -0.322 0.000 2.471 168 D HA 0.260 4.902 4.640 0.002 0.000 0.245 168 D C 0.389 176.599 176.300 -0.149 0.000 1.116 168 D CA -0.521 53.380 54.000 -0.165 0.000 0.853 168 D CB -0.038 40.727 40.800 -0.057 0.000 1.123 168 D HN 0.034 nan 8.370 nan 0.000 0.540 169 F N 1.551 121.567 119.950 0.110 0.000 2.664 169 F HA 0.127 4.655 4.527 0.002 0.000 0.296 169 F C 2.146 177.981 175.800 0.058 0.000 1.125 169 F CA 0.234 58.277 58.000 0.072 0.000 1.444 169 F CB 0.223 39.239 39.000 0.027 0.000 1.114 169 F HN 0.407 nan 8.300 nan 0.000 0.576 170 E N -0.612 119.710 120.200 0.203 0.000 2.072 170 E HA -0.254 4.097 4.350 0.002 0.000 0.191 170 E C 1.899 178.576 176.600 0.129 0.000 0.985 170 E CA 1.347 57.830 56.400 0.138 0.000 0.801 170 E CB -0.539 29.230 29.700 0.114 0.000 0.750 170 E HN 0.498 nan 8.360 nan 0.000 0.452 171 Y N 1.950 122.265 120.300 0.026 0.000 2.097 171 Y HA -0.283 4.268 4.550 0.002 0.000 0.282 171 Y C 2.341 178.253 175.900 0.020 0.000 1.152 171 Y CA 1.436 59.545 58.100 0.015 0.000 1.136 171 Y CB -0.387 38.075 38.460 0.003 0.000 0.975 171 Y HN 0.021 nan 8.280 nan 0.000 0.498 172 L N 0.977 122.272 121.223 0.120 0.000 1.997 172 L HA -0.269 4.073 4.340 0.002 0.000 0.216 172 L C 2.142 178.970 176.870 -0.069 0.000 1.074 172 L CA 2.282 57.128 54.840 0.011 0.000 0.763 172 L CB -1.045 41.054 42.059 0.067 0.000 0.890 172 L HN 0.281 nan 8.230 nan 0.000 0.434 173 E N -0.345 119.848 120.200 -0.011 0.000 2.106 173 E HA -0.172 4.180 4.350 0.002 0.000 0.192 173 E C 2.138 178.694 176.600 -0.074 0.000 0.984 173 E CA 0.978 57.359 56.400 -0.031 0.000 0.806 173 E CB -0.252 29.451 29.700 0.006 0.000 0.750 173 E HN 0.592 nan 8.360 nan 0.000 0.458 174 E N 0.531 120.670 120.200 -0.102 0.000 2.051 174 E HA -0.106 4.245 4.350 0.002 0.000 0.192 174 E C 2.348 178.831 176.600 -0.194 0.000 0.991 174 E CA 0.597 56.918 56.400 -0.132 0.000 0.799 174 E CB -0.288 29.334 29.700 -0.129 0.000 0.748 174 E HN 0.091 nan 8.360 nan 0.000 0.449 175 V N 1.588 121.317 119.914 -0.307 0.000 2.295 175 V HA -0.252 3.869 4.120 0.002 0.000 0.246 175 V C 2.287 178.278 176.094 -0.170 0.000 1.049 175 V CA 1.821 63.944 62.300 -0.295 0.000 1.024 175 V CB -0.391 31.199 31.823 -0.388 0.000 0.648 175 V HN 0.218 nan 8.190 nan 0.000 0.447 176 K N -0.144 120.180 120.400 -0.126 0.000 2.160 176 K HA -0.235 4.086 4.320 0.002 0.000 0.206 176 K C 2.154 178.709 176.600 -0.074 0.000 1.047 176 K CA 1.474 57.714 56.287 -0.078 0.000 0.930 176 K CB -0.209 32.253 32.500 -0.063 0.000 0.720 176 K HN 0.337 nan 8.250 nan 0.000 0.450 177 K N 0.178 120.528 120.400 -0.083 0.000 2.362 177 K HA -0.048 4.274 4.320 0.002 0.000 0.200 177 K C 1.688 178.244 176.600 -0.073 0.000 1.046 177 K CA 0.930 57.176 56.287 -0.067 0.000 0.952 177 K CB 0.227 32.690 32.500 -0.061 0.000 0.753 177 K HN 0.075 nan 8.250 nan 0.000 0.466 178 R N -0.347 120.094 120.500 -0.098 0.000 2.316 178 R HA 0.171 4.512 4.340 0.002 0.000 0.201 178 R C 0.058 176.280 176.300 -0.129 0.000 0.888 178 R CA -0.008 56.027 56.100 -0.109 0.000 1.041 178 R CB 0.386 30.608 30.300 -0.129 0.000 1.115 178 R HN 0.082 nan 8.270 nan 0.000 0.559 179 I N -2.220 118.268 120.570 -0.135 0.000 2.797 179 I HA 0.404 4.575 4.170 0.002 0.000 0.307 179 I C -0.753 175.338 176.117 -0.043 0.000 1.033 179 I CA -1.305 59.913 61.300 -0.138 0.000 1.071 179 I CB 1.323 39.164 38.000 -0.265 0.000 1.255 179 I HN -0.267 nan 8.210 nan 0.000 0.445 180 D N 1.920 122.322 120.400 0.002 0.000 2.317 180 D HA 0.272 4.914 4.640 0.002 0.000 0.234 180 D C 1.013 177.377 176.300 0.106 0.000 1.112 180 D CA -0.084 53.940 54.000 0.040 0.000 0.840 180 D CB 1.306 42.125 40.800 0.033 0.000 1.078 180 D HN 0.800 nan 8.370 nan 0.000 0.486 181 T N 0.954 115.561 114.554 0.090 0.000 3.085 181 T HA -0.056 4.296 4.350 0.002 0.000 0.263 181 T C 1.279 176.107 174.700 0.213 0.000 1.127 181 T CA 0.182 62.357 62.100 0.124 0.000 1.103 181 T CB -0.102 68.802 68.868 0.060 0.000 0.921 181 T HN 0.217 nan 8.240 nan 0.000 0.510 182 N N 2.094 120.873 118.700 0.132 0.000 2.309 182 N HA -0.029 4.712 4.740 0.002 0.000 0.182 182 N C 1.898 177.397 175.510 -0.019 0.000 1.018 182 N CA 1.519 54.596 53.050 0.045 0.000 0.876 182 N CB -0.082 38.400 38.487 -0.009 0.000 0.972 182 N HN 0.755 nan 8.380 nan 0.000 0.434 183 S N -1.948 113.830 115.700 0.130 0.000 2.549 183 S HA 0.218 4.689 4.470 0.002 0.000 0.225 183 S C 0.115 174.888 174.600 0.288 0.000 1.039 183 S CA -0.606 57.671 58.200 0.128 0.000 0.942 183 S CB 0.188 63.434 63.200 0.078 0.000 0.881 183 S HN 0.131 nan 8.310 nan 0.000 0.503 184 F N 2.766 122.809 119.950 0.155 0.000 2.496 184 F HA 0.750 5.278 4.527 0.003 0.000 0.341 184 F C -0.144 175.590 175.800 -0.110 0.000 1.134 184 F CA -1.094 56.931 58.000 0.041 0.000 0.968 184 F CB 1.220 40.221 39.000 0.000 0.000 1.205 184 F HN 0.241 nan 8.300 nan 0.000 0.436 185 A N 6.716 129.133 122.820 -0.672 0.000 2.354 185 A HA 0.658 4.979 4.320 0.002 0.000 0.269 185 A C -1.086 176.015 177.584 -0.804 0.000 1.109 185 A CA -0.500 50.948 52.037 -0.983 0.000 0.800 185 A CB 0.472 18.554 19.000 -1.530 0.000 1.045 185 A HN 0.811 nan 8.150 nan 0.000 0.489 186 L N 2.792 123.645 121.223 -0.617 0.000 2.294 186 L HA 0.385 4.727 4.340 0.002 0.000 0.283 186 L C -1.464 175.241 176.870 -0.275 0.000 1.015 186 L CA -0.387 54.302 54.840 -0.253 0.000 0.831 186 L CB 0.702 42.810 42.059 0.082 0.000 1.217 186 L HN 0.675 nan 8.230 nan 0.000 0.420 187 Y N 1.071 121.384 120.300 0.020 0.000 2.335 187 Y HA 0.265 4.816 4.550 0.002 0.000 0.338 187 Y C 0.783 176.534 175.900 -0.249 0.000 0.977 187 Y CA -0.636 57.419 58.100 -0.076 0.000 1.114 187 Y CB 1.994 40.396 38.460 -0.098 0.000 1.182 187 Y HN 0.479 nan 8.280 nan 0.000 0.463 188 S N 1.657 117.052 115.700 -0.508 0.000 2.546 188 S HA 0.177 4.648 4.470 0.002 0.000 0.290 188 S C 1.131 175.616 174.600 -0.192 0.000 1.290 188 S CA 0.229 57.987 58.200 -0.737 0.000 1.069 188 S CB 0.084 62.816 63.200 -0.780 0.000 0.846 188 S HN 1.006 nan 8.310 nan 0.000 0.495 189 G N 3.670 112.401 108.800 -0.116 0.000 3.448 189 G HA2 0.142 4.103 3.960 0.002 0.000 0.261 189 G HA3 0.142 4.103 3.960 0.002 0.000 0.261 189 G C 0.117 175.010 174.900 -0.013 0.000 1.173 189 G CA -0.339 44.740 45.100 -0.035 0.000 0.835 189 G HN 0.647 nan 8.290 nan 0.000 0.534 190 N N 0.603 119.283 118.700 -0.033 0.000 2.549 190 N HA 0.135 4.876 4.740 0.002 0.000 0.281 190 N C -0.035 175.513 175.510 0.064 0.000 1.084 190 N CA -0.478 52.580 53.050 0.013 0.000 0.862 190 N CB 1.686 40.175 38.487 0.003 0.000 1.333 190 N HN -0.179 nan 8.380 nan 0.000 0.523 191 D N 1.169 121.636 120.400 0.112 0.000 2.158 191 D HA -0.215 4.426 4.640 0.002 0.000 0.197 191 D C 0.826 177.322 176.300 0.326 0.000 0.995 191 D CA 1.595 55.741 54.000 0.244 0.000 0.846 191 D CB 0.176 41.014 40.800 0.063 0.000 0.941 191 D HN 0.756 nan 8.370 nan 0.000 0.456 192 D N -0.128 120.410 120.400 0.230 0.000 2.363 192 D HA -0.105 4.536 4.640 0.002 0.000 0.226 192 D C 0.938 177.306 176.300 0.113 0.000 1.020 192 D CA 0.248 54.431 54.000 0.305 0.000 0.892 192 D CB -0.616 40.356 40.800 0.286 0.000 0.900 192 D HN 0.201 nan 8.370 nan 0.000 0.531 193 N N 0.309 119.060 118.700 0.084 0.000 2.230 193 N HA -0.074 4.668 4.740 0.002 0.000 0.202 193 N C 1.557 177.078 175.510 0.019 0.000 1.119 193 N CA 0.484 53.603 53.050 0.115 0.000 0.851 193 N CB -0.124 38.537 38.487 0.291 0.000 0.990 193 N HN 0.205 nan 8.380 nan 0.000 0.497 194 V N -1.984 117.820 119.914 -0.183 0.000 2.392 194 V HA -0.192 3.930 4.120 0.002 0.000 0.249 194 V C 1.936 177.629 176.094 -0.669 0.000 1.059 194 V CA 1.440 63.415 62.300 -0.541 0.000 1.051 194 V CB -1.065 30.337 31.823 -0.703 0.000 0.658 194 V HN 0.099 nan 8.190 nan 0.000 0.455 195 V N 0.815 120.412 119.914 -0.528 0.000 2.252 195 V HA -0.337 3.785 4.120 0.002 0.000 0.249 195 V C 2.777 178.740 176.094 -0.218 0.000 1.056 195 V CA 2.801 64.894 62.300 -0.345 0.000 1.022 195 V CB -0.820 30.769 31.823 -0.389 0.000 0.641 195 V HN 0.751 nan 8.190 nan 0.000 0.445 196 E N -1.332 118.724 120.200 -0.240 0.000 2.107 196 E HA -0.233 4.118 4.350 0.002 0.000 0.191 196 E C 2.146 178.649 176.600 -0.161 0.000 0.982 196 E CA 1.135 57.352 56.400 -0.304 0.000 0.809 196 E CB -0.226 29.100 29.700 -0.623 0.000 0.756 196 E HN 0.687 nan 8.360 nan 0.000 0.459 197 Y N -0.407 119.877 120.300 -0.027 0.000 2.145 197 Y HA -0.292 4.259 4.550 0.002 0.000 0.286 197 Y C 1.786 177.810 175.900 0.208 0.000 1.145 197 Y CA 1.863 60.078 58.100 0.192 0.000 1.148 197 Y CB -0.084 38.480 38.460 0.174 0.000 0.981 197 Y HN 0.185 nan 8.280 nan 0.000 0.507 198 Y N -0.094 120.348 120.300 0.236 0.000 2.200 198 Y HA -0.242 4.310 4.550 0.003 0.000 0.290 198 Y C 2.636 178.548 175.900 0.020 0.000 1.137 198 Y CA 1.299 59.488 58.100 0.147 0.000 1.163 198 Y CB -1.338 37.182 38.460 0.100 0.000 0.988 198 Y HN 0.259 nan 8.280 nan 0.000 0.518 199 Q N 0.468 120.350 119.800 0.138 0.000 2.181 199 Q HA -0.172 4.169 4.340 0.002 0.000 0.205 199 Q C 1.550 177.531 176.000 -0.033 0.000 0.980 199 Q CA 1.376 57.185 55.803 0.011 0.000 0.862 199 Q CB -0.022 28.680 28.738 -0.060 0.000 0.905 199 Q HN 0.362 nan 8.270 nan 0.000 0.429 200 R N -1.333 119.131 120.500 -0.059 0.000 2.356 200 R HA 0.114 4.456 4.340 0.002 0.000 0.234 200 R C 0.472 176.730 176.300 -0.070 0.000 0.929 200 R CA 0.511 56.554 56.100 -0.096 0.000 1.084 200 R CB 0.558 30.762 30.300 -0.158 0.000 1.105 200 R HN 0.406 nan 8.270 nan 0.000 0.515 201 G N 0.154 108.950 108.800 -0.007 0.000 2.130 201 G HA2 -0.213 3.749 3.960 0.002 0.000 0.216 201 G HA3 -0.213 3.749 3.960 0.002 0.000 0.216 201 G C 0.333 175.258 174.900 0.041 0.000 0.999 201 G CA -0.326 44.781 45.100 0.012 0.000 0.686 201 G HN 0.497 nan 8.290 nan 0.000 0.515 202 G N -1.033 107.842 108.800 0.124 0.000 2.569 202 G HA2 0.463 4.424 3.960 0.002 0.000 0.249 202 G HA3 0.463 4.424 3.960 0.002 0.000 0.249 202 G C 0.673 175.710 174.900 0.227 0.000 1.216 202 G CA 0.057 45.323 45.100 0.277 0.000 0.845 202 G HN 0.245 nan 8.290 nan 0.000 0.568 203 Q N -0.279 119.541 119.800 0.033 0.000 2.425 203 Q HA 0.348 4.690 4.340 0.002 0.000 0.204 203 Q C 1.241 177.221 176.000 -0.033 0.000 0.933 203 Q CA 0.954 56.685 55.803 -0.120 0.000 0.939 203 Q CB 0.694 29.081 28.738 -0.585 0.000 1.044 203 Q HN 0.947 nan 8.270 nan 0.000 0.513 204 G N -1.630 107.268 108.800 0.163 0.000 2.373 204 G HA2 0.281 4.242 3.960 0.002 0.000 0.250 204 G HA3 0.281 4.242 3.960 0.002 0.000 0.250 204 G C -1.947 173.200 174.900 0.411 0.000 1.304 204 G CA -0.179 44.996 45.100 0.125 0.000 0.948 204 G HN 0.115 nan 8.290 nan 0.000 0.474 205 V N -0.040 120.065 119.914 0.318 0.000 2.969 205 V HA 0.690 4.811 4.120 0.002 0.000 0.304 205 V C -1.228 174.962 176.094 0.159 0.000 1.192 205 V CA -0.813 61.631 62.300 0.240 0.000 0.962 205 V CB 1.775 33.779 31.823 0.302 0.000 1.045 205 V HN 0.809 nan 8.190 nan 0.000 0.428 206 I N 5.177 125.785 120.570 0.064 0.000 2.307 206 I HA 0.442 4.613 4.170 0.002 0.000 0.289 206 I C 0.253 176.356 176.117 -0.023 0.000 1.021 206 I CA 0.165 61.442 61.300 -0.038 0.000 1.224 206 I CB 1.586 39.506 38.000 -0.133 0.000 1.376 206 I HN 0.605 nan 8.210 nan 0.000 0.470 207 S N 4.368 120.066 115.700 -0.003 0.000 2.475 207 S HA 0.426 4.898 4.470 0.002 0.000 0.298 207 S C 0.856 175.418 174.600 -0.063 0.000 1.119 207 S CA -0.694 57.518 58.200 0.020 0.000 1.085 207 S CB 1.714 64.990 63.200 0.127 0.000 1.028 207 S HN 0.373 nan 8.310 nan 0.000 0.489 208 V N 5.220 125.084 119.914 -0.084 0.000 2.331 208 V HA -0.003 4.118 4.120 0.002 0.000 0.242 208 V C 2.133 178.153 176.094 -0.124 0.000 1.034 208 V CA 1.210 63.457 62.300 -0.089 0.000 1.027 208 V CB -0.581 31.202 31.823 -0.066 0.000 0.667 208 V HN 0.883 nan 8.190 nan 0.000 0.457 209 I N 0.964 121.395 120.570 -0.232 0.000 2.493 209 I HA -0.106 4.066 4.170 0.002 0.000 0.254 209 I C 2.256 178.240 176.117 -0.221 0.000 1.160 209 I CA 1.355 62.491 61.300 -0.273 0.000 1.445 209 I CB -0.430 37.294 38.000 -0.460 0.000 1.086 209 I HN 0.195 nan 8.210 nan 0.000 0.433 210 A N -0.020 122.663 122.820 -0.228 0.000 2.216 210 A HA -0.161 4.160 4.320 0.002 0.000 0.214 210 A C 2.014 179.632 177.584 0.056 0.000 1.160 210 A CA 1.168 53.184 52.037 -0.035 0.000 0.725 210 A CB -0.908 18.133 19.000 0.068 0.000 0.784 210 A HN 0.521 nan 8.150 nan 0.000 0.472 211 N N 0.080 118.810 118.700 0.049 0.000 2.192 211 N HA -0.168 4.574 4.740 0.002 0.000 0.188 211 N C 1.666 177.388 175.510 0.354 0.000 1.013 211 N CA 2.202 55.359 53.050 0.179 0.000 0.863 211 N CB -0.033 38.535 38.487 0.134 0.000 0.990 211 N HN 0.619 nan 8.380 nan 0.000 0.430 212 V N -1.432 118.628 119.914 0.243 0.000 3.455 212 V HA 0.251 4.373 4.120 0.002 0.000 0.250 212 V C 1.169 177.529 176.094 0.443 0.000 1.230 212 V CA 0.158 62.647 62.300 0.315 0.000 1.105 212 V CB -0.107 31.763 31.823 0.080 0.000 0.850 212 V HN 0.188 nan 8.190 nan 0.000 0.461 213 I N -2.061 118.681 120.570 0.287 0.000 3.064 213 I HA 0.518 4.689 4.170 0.002 0.000 0.340 213 I C -1.377 174.876 176.117 0.226 0.000 1.405 213 I CA -1.872 59.609 61.300 0.300 0.000 0.912 213 I CB 1.036 39.192 38.000 0.260 0.000 1.993 213 I HN -0.038 nan 8.210 nan 0.000 0.547 214 P HA -0.247 nan 4.420 nan 0.000 0.216 214 P C 1.512 178.879 177.300 0.111 0.000 1.153 214 P CA 1.570 64.725 63.100 0.091 0.000 0.858 214 P CB 0.268 31.923 31.700 -0.076 0.000 0.789 215 K N 0.311 120.755 120.400 0.074 0.000 2.002 215 K HA -0.187 4.134 4.320 0.002 0.000 0.209 215 K C 2.092 178.789 176.600 0.161 0.000 1.048 215 K CA 1.716 58.052 56.287 0.082 0.000 0.930 215 K CB -0.222 32.311 32.500 0.055 0.000 0.714 215 K HN -0.066 nan 8.250 nan 0.000 0.438 216 E N -0.038 120.304 120.200 0.236 0.000 2.077 216 E HA -0.159 4.192 4.350 0.002 0.000 0.193 216 E C 1.736 178.544 176.600 0.347 0.000 0.989 216 E CA 1.305 57.885 56.400 0.301 0.000 0.800 216 E CB -0.243 29.730 29.700 0.454 0.000 0.746 216 E HN 0.247 nan 8.360 nan 0.000 0.452 217 F N 1.156 121.207 119.950 0.168 0.000 2.146 217 F HA -0.150 4.378 4.527 0.002 0.000 0.298 217 F C 2.412 178.334 175.800 0.202 0.000 1.096 217 F CA 1.378 59.484 58.000 0.177 0.000 1.275 217 F CB -0.209 38.871 39.000 0.134 0.000 1.008 217 F HN -0.022 nan 8.300 nan 0.000 0.480 218 Q N 0.501 120.436 119.800 0.225 0.000 2.119 218 Q HA -0.083 4.259 4.340 0.002 0.000 0.201 218 Q C 2.069 178.159 176.000 0.149 0.000 0.972 218 Q CA 1.821 57.709 55.803 0.142 0.000 0.847 218 Q CB -0.578 28.221 28.738 0.100 0.000 0.903 218 Q HN 0.340 nan 8.270 nan 0.000 0.433 219 A N -0.141 122.764 122.820 0.141 0.000 1.969 219 A HA -0.081 4.241 4.320 0.002 0.000 0.218 219 A C 1.975 179.626 177.584 0.111 0.000 1.169 219 A CA 1.170 53.277 52.037 0.116 0.000 0.635 219 A CB -0.644 18.421 19.000 0.109 0.000 0.810 219 A HN 0.454 nan 8.150 nan 0.000 0.445 220 L N -1.653 119.649 121.223 0.132 0.000 2.017 220 L HA -0.138 4.203 4.340 0.002 0.000 0.208 220 L C 2.327 179.278 176.870 0.134 0.000 1.073 220 L CA 2.242 57.162 54.840 0.134 0.000 0.745 220 L CB -0.744 41.396 42.059 0.134 0.000 0.894 220 L HN 0.552 nan 8.230 nan 0.000 0.432 221 Y N 0.307 120.609 120.300 0.004 0.000 2.128 221 Y HA -0.295 4.256 4.550 0.002 0.000 0.284 221 Y C 2.271 178.095 175.900 -0.127 0.000 1.154 221 Y CA 2.153 60.154 58.100 -0.165 0.000 1.149 221 Y CB -0.344 37.928 38.460 -0.312 0.000 0.976 221 Y HN 0.305 nan 8.280 nan 0.000 0.505 222 D N 0.190 120.588 120.400 -0.002 0.000 2.144 222 D HA -0.190 4.451 4.640 0.002 0.000 0.199 222 D C 2.269 178.506 176.300 -0.106 0.000 0.984 222 D CA 1.412 55.376 54.000 -0.061 0.000 0.834 222 D CB -0.538 40.292 40.800 0.050 0.000 0.955 222 D HN 0.518 nan 8.370 nan 0.000 0.465 223 A N 1.305 124.094 122.820 -0.050 0.000 1.858 223 A HA -0.254 4.068 4.320 0.002 0.000 0.216 223 A C 2.177 179.718 177.584 -0.071 0.000 1.190 223 A CA 2.365 54.384 52.037 -0.030 0.000 0.617 223 A CB -0.739 18.273 19.000 0.021 0.000 0.827 223 A HN 0.299 nan 8.150 nan 0.000 0.443 224 Q N -0.588 119.152 119.800 -0.101 0.000 2.170 224 Q HA -0.162 4.179 4.340 0.002 0.000 0.203 224 Q C 1.758 177.637 176.000 -0.203 0.000 0.976 224 Q CA 1.817 57.550 55.803 -0.117 0.000 0.858 224 Q CB -0.489 28.220 28.738 -0.049 0.000 0.907 224 Q HN 0.603 nan 8.270 nan 0.000 0.433 225 Q N 0.337 119.930 119.800 -0.345 0.000 2.224 225 Q HA 0.036 4.377 4.340 0.002 0.000 0.203 225 Q C 1.678 177.585 176.000 -0.155 0.000 0.970 225 Q CA 1.376 56.997 55.803 -0.302 0.000 0.865 225 Q CB -0.054 28.448 28.738 -0.393 0.000 0.922 225 Q HN 0.478 nan 8.270 nan 0.000 0.445 226 S N -0.710 114.919 115.700 -0.118 0.000 2.607 226 S HA 0.163 4.635 4.470 0.002 0.000 0.224 226 S C 1.140 175.709 174.600 -0.053 0.000 0.969 226 S CA 0.649 58.809 58.200 -0.067 0.000 0.927 226 S CB 0.260 63.433 63.200 -0.045 0.000 0.772 226 S HN 0.611 nan 8.310 nan 0.000 0.533 227 G N 0.939 109.702 108.800 -0.061 0.000 2.144 227 G HA2 -0.191 3.770 3.960 0.002 0.000 0.218 227 G HA3 -0.191 3.770 3.960 0.002 0.000 0.218 227 G C -0.096 174.786 174.900 -0.029 0.000 0.988 227 G CA -0.395 44.680 45.100 -0.042 0.000 0.659 227 G HN 0.426 nan 8.290 nan 0.000 0.522 228 L N 0.604 121.810 121.223 -0.028 0.000 2.360 228 L HA 0.558 4.899 4.340 0.002 0.000 0.271 228 L C 0.367 177.235 176.870 -0.003 0.000 1.057 228 L CA -0.890 53.944 54.840 -0.010 0.000 0.803 228 L CB 1.209 43.267 42.059 -0.003 0.000 1.207 228 L HN 0.214 nan 8.230 nan 0.000 0.445 229 D N 1.675 122.080 120.400 0.007 0.000 2.308 229 D HA 0.262 4.903 4.640 0.002 0.000 0.251 229 D C 0.443 176.765 176.300 0.037 0.000 1.127 229 D CA -0.190 53.819 54.000 0.015 0.000 0.876 229 D CB 0.988 41.795 40.800 0.012 0.000 1.176 229 D HN 0.436 nan 8.370 nan 0.000 0.446 230 I N 0.345 120.946 120.570 0.051 0.000 4.081 230 I HA 0.209 4.381 4.170 0.002 0.000 0.333 230 I C 1.623 177.810 176.117 0.117 0.000 1.413 230 I CA -0.599 60.757 61.300 0.094 0.000 1.110 230 I CB 0.114 38.185 38.000 0.118 0.000 1.082 230 I HN 0.372 nan 8.210 nan 0.000 0.402 231 Q N 1.955 121.795 119.800 0.067 0.000 2.045 231 Q HA -0.234 4.108 4.340 0.002 0.000 0.206 231 Q C 1.281 177.365 176.000 0.139 0.000 0.991 231 Q CA 2.604 58.445 55.803 0.064 0.000 0.851 231 Q CB 0.097 28.849 28.738 0.022 0.000 0.911 231 Q HN 0.582 nan 8.270 nan 0.000 0.418 232 D N -0.484 119.985 120.400 0.114 0.000 2.162 232 D HA -0.134 4.507 4.640 0.002 0.000 0.203 232 D C 1.741 178.129 176.300 0.145 0.000 0.967 232 D CA 0.747 54.819 54.000 0.120 0.000 0.840 232 D CB -0.182 40.665 40.800 0.078 0.000 0.972 232 D HN 0.338 nan 8.370 nan 0.000 0.482 233 Q N -0.252 119.635 119.800 0.144 0.000 2.181 233 Q HA -0.171 4.171 4.340 0.002 0.000 0.205 233 Q C 1.939 178.065 176.000 0.209 0.000 0.980 233 Q CA 0.877 56.770 55.803 0.151 0.000 0.862 233 Q CB -0.209 28.611 28.738 0.135 0.000 0.905 233 Q HN 0.288 nan 8.270 nan 0.000 0.429 234 F N 0.802 120.811 119.950 0.098 0.000 2.293 234 F HA -0.068 4.461 4.527 0.002 0.000 0.300 234 F C 1.556 177.429 175.800 0.122 0.000 1.086 234 F CA 1.014 59.085 58.000 0.119 0.000 1.375 234 F CB 0.150 39.204 39.000 0.089 0.000 1.045 234 F HN -0.061 nan 8.300 nan 0.000 0.516 235 K N 0.557 121.027 120.400 0.117 0.000 2.063 235 K HA -0.153 4.169 4.320 0.002 0.000 0.208 235 K C -0.484 176.062 176.600 -0.091 0.000 1.048 235 K CA 1.916 58.215 56.287 0.019 0.000 0.928 235 K CB -1.632 30.935 32.500 0.110 0.000 0.713 235 K HN 0.289 nan 8.250 nan 0.000 0.442 236 P HA -0.160 nan 4.420 nan 0.000 0.216 236 P C 1.215 178.508 177.300 -0.013 0.000 1.150 236 P CA 1.237 64.387 63.100 0.084 0.000 0.843 236 P CB 0.006 31.834 31.700 0.213 0.000 0.787 237 I N -1.141 119.302 120.570 -0.212 0.000 2.252 237 I HA -0.137 4.035 4.170 0.002 0.000 0.245 237 I C 2.534 178.294 176.117 -0.595 0.000 1.102 237 I CA 1.626 62.627 61.300 -0.498 0.000 1.385 237 I CB -1.302 36.469 38.000 -0.381 0.000 1.064 237 I HN -0.006 nan 8.210 nan 0.000 0.414 238 G N 0.388 108.650 108.800 -0.897 0.000 2.442 238 G HA2 -0.253 3.708 3.960 0.002 0.000 0.219 238 G HA3 -0.253 3.708 3.960 0.002 0.000 0.219 238 G C 1.662 176.449 174.900 -0.188 0.000 1.141 238 G CA 1.532 46.329 45.100 -0.505 0.000 0.763 238 G HN 0.277 nan 8.290 nan 0.000 0.554 239 T N 0.904 115.366 114.554 -0.154 0.000 2.720 239 T HA -0.140 4.211 4.350 0.002 0.000 0.268 239 T C 2.217 176.871 174.700 -0.076 0.000 1.037 239 T CA 1.254 63.315 62.100 -0.065 0.000 1.144 239 T CB -0.236 68.620 68.868 -0.019 0.000 0.864 239 T HN 0.144 nan 8.240 nan 0.000 0.444 240 L N 0.782 121.920 121.223 -0.141 0.000 2.083 240 L HA 0.087 4.429 4.340 0.002 0.000 0.209 240 L C 2.041 178.834 176.870 -0.128 0.000 1.083 240 L CA 1.514 56.264 54.840 -0.150 0.000 0.752 240 L CB -0.651 41.221 42.059 -0.313 0.000 0.899 240 L HN 0.269 nan 8.230 nan 0.000 0.433 241 L N -1.576 119.561 121.223 -0.144 0.000 2.156 241 L HA -0.115 4.227 4.340 0.002 0.000 0.208 241 L C 2.394 179.247 176.870 -0.029 0.000 1.095 241 L CA 0.903 55.694 54.840 -0.082 0.000 0.770 241 L CB -0.502 41.531 42.059 -0.043 0.000 0.914 241 L HN 0.194 nan 8.230 nan 0.000 0.439 242 S N 0.222 115.910 115.700 -0.020 0.000 2.368 242 S HA -0.170 4.302 4.470 0.002 0.000 0.225 242 S C 2.230 176.826 174.600 -0.007 0.000 1.030 242 S CA 1.226 59.427 58.200 0.002 0.000 0.999 242 S CB -0.261 62.946 63.200 0.011 0.000 0.844 242 S HN 0.502 nan 8.310 nan 0.000 0.459 243 A N 1.135 123.944 122.820 -0.019 0.000 1.933 243 A HA -0.024 4.298 4.320 0.002 0.000 0.218 243 A C 2.062 179.634 177.584 -0.021 0.000 1.175 243 A CA 1.194 53.221 52.037 -0.018 0.000 0.628 243 A CB -0.641 18.346 19.000 -0.021 0.000 0.814 243 A HN 0.408 nan 8.150 nan 0.000 0.444 244 L N 0.788 121.993 121.223 -0.030 0.000 2.275 244 L HA -0.077 4.264 4.340 0.002 0.000 0.215 244 L C 2.450 179.312 176.870 -0.012 0.000 1.119 244 L CA 1.990 56.812 54.840 -0.029 0.000 0.790 244 L CB -0.299 41.731 42.059 -0.047 0.000 0.919 244 L HN 0.494 nan 8.230 nan 0.000 0.443 245 S N -2.610 113.087 115.700 -0.004 0.000 2.603 245 S HA -0.058 4.414 4.470 0.002 0.000 0.220 245 S C 1.914 176.519 174.600 0.007 0.000 0.967 245 S CA 0.589 58.793 58.200 0.006 0.000 0.920 245 S CB -0.678 62.530 63.200 0.014 0.000 0.773 245 S HN 0.232 nan 8.310 nan 0.000 0.529 246 V N 0.920 120.837 119.914 0.004 0.000 2.546 246 V HA -0.055 4.067 4.120 0.002 0.000 0.254 246 V C 0.498 176.599 176.094 0.011 0.000 1.076 246 V CA 2.275 64.579 62.300 0.007 0.000 1.087 246 V CB -0.311 31.515 31.823 0.004 0.000 0.674 246 V HN 0.663 nan 8.190 nan 0.000 0.470 247 D N -2.561 117.847 120.400 0.014 0.000 2.677 247 D HA 0.333 4.974 4.640 0.002 0.000 0.298 247 D C -0.793 175.517 176.300 0.015 0.000 1.250 247 D CA -0.611 53.398 54.000 0.016 0.000 0.888 247 D CB 1.576 42.391 40.800 0.025 0.000 1.397 247 D HN 0.063 nan 8.370 nan 0.000 0.461 248 I N 1.999 122.577 120.570 0.013 0.000 2.533 248 I HA 0.054 4.226 4.170 0.002 0.000 0.284 248 I C 0.782 176.909 176.117 0.016 0.000 1.109 248 I CA -0.215 61.091 61.300 0.010 0.000 1.412 248 I CB 0.171 38.173 38.000 0.002 0.000 1.396 248 I HN 0.237 nan 8.210 nan 0.000 0.543 249 N N 9.228 127.937 118.700 0.015 0.000 2.412 249 N HA 0.033 4.774 4.740 0.002 0.000 0.254 249 N C -1.794 173.728 175.510 0.020 0.000 1.232 249 N CA -0.936 52.125 53.050 0.018 0.000 0.880 249 N CB 0.612 39.105 38.487 0.011 0.000 1.076 249 N HN 0.346 nan 8.380 nan 0.000 0.458 250 P HA 0.148 nan 4.420 nan 0.000 0.249 250 P C 0.834 178.179 177.300 0.075 0.000 1.583 250 P CA 0.104 63.229 63.100 0.041 0.000 0.988 250 P CB 0.023 31.746 31.700 0.039 0.000 1.530 251 I N 1.118 121.731 120.570 0.071 0.000 2.163 251 I HA -0.151 4.021 4.170 0.002 0.000 0.243 251 I C -0.591 175.632 176.117 0.176 0.000 1.085 251 I CA 1.697 63.062 61.300 0.108 0.000 1.347 251 I CB -1.592 36.448 38.000 0.067 0.000 1.044 251 I HN 0.091 nan 8.210 nan 0.000 0.408 252 P HA -0.092 nan 4.420 nan 0.000 0.216 252 P C 1.838 179.140 177.300 0.003 0.000 1.156 252 P CA 0.950 64.081 63.100 0.050 0.000 0.855 252 P CB 0.044 31.751 31.700 0.011 0.000 0.786 253 I N 0.157 120.733 120.570 0.010 0.000 2.335 253 I HA -0.224 3.947 4.170 0.002 0.000 0.251 253 I C 1.713 177.827 176.117 -0.005 0.000 1.129 253 I CA 1.734 63.025 61.300 -0.015 0.000 1.402 253 I CB -0.564 37.431 38.000 -0.008 0.000 1.069 253 I HN -0.190 nan 8.210 nan 0.000 0.424 254 K N 0.263 120.713 120.400 0.084 0.000 2.283 254 K HA -0.038 4.284 4.320 0.002 0.000 0.202 254 K C 2.102 178.675 176.600 -0.045 0.000 1.048 254 K CA 1.033 57.416 56.287 0.160 0.000 0.948 254 K CB -0.285 32.409 32.500 0.324 0.000 0.742 254 K HN 0.431 nan 8.250 nan 0.000 0.458 255 A N 1.382 123.913 122.820 -0.482 0.000 1.978 255 A HA -0.131 4.190 4.320 0.002 0.000 0.220 255 A C 2.025 179.285 177.584 -0.540 0.000 1.170 255 A CA 1.287 52.608 52.037 -1.195 0.000 0.636 255 A CB -0.392 18.091 19.000 -0.861 0.000 0.810 255 A HN 0.168 nan 8.150 nan 0.000 0.448 256 L N -0.803 120.236 121.223 -0.307 0.000 2.253 256 L HA -0.052 4.289 4.340 0.002 0.000 0.205 256 L C 2.875 179.634 176.870 -0.186 0.000 1.078 256 L CA 1.353 56.045 54.840 -0.247 0.000 0.805 256 L CB -0.726 41.177 42.059 -0.260 0.000 0.963 256 L HN 0.572 nan 8.230 nan 0.000 0.459 257 T N -2.715 111.781 114.554 -0.096 0.000 2.833 257 T HA -0.150 4.201 4.350 0.002 0.000 0.269 257 T C 2.041 176.681 174.700 -0.100 0.000 1.054 257 T CA 1.357 63.448 62.100 -0.016 0.000 1.135 257 T CB -0.457 68.468 68.868 0.096 0.000 0.869 257 T HN 0.407 nan 8.240 nan 0.000 0.466 258 S N 0.625 116.278 115.700 -0.079 0.000 2.371 258 S HA -0.092 4.380 4.470 0.002 0.000 0.224 258 S C 1.909 176.421 174.600 -0.146 0.000 1.029 258 S CA 0.594 58.750 58.200 -0.074 0.000 0.978 258 S CB -1.113 62.109 63.200 0.036 0.000 0.833 258 S HN 0.509 nan 8.310 nan 0.000 0.466 259 Y N 2.048 122.163 120.300 -0.307 0.000 2.333 259 Y HA 0.138 4.690 4.550 0.003 0.000 0.290 259 Y C 1.406 177.075 175.900 -0.385 0.000 1.144 259 Y CA 0.544 58.457 58.100 -0.311 0.000 1.228 259 Y CB -0.394 37.870 38.460 -0.327 0.000 0.985 259 Y HN 0.209 nan 8.280 nan 0.000 0.542 260 L N -0.310 120.567 121.223 -0.577 0.000 2.611 260 L HA 0.290 4.632 4.340 0.002 0.000 0.229 260 L C 1.748 177.948 176.870 -1.115 0.000 1.137 260 L CA 0.872 55.179 54.840 -0.888 0.000 0.901 260 L CB -0.339 41.130 42.059 -0.984 0.000 1.098 260 L HN 0.340 nan 8.230 nan 0.000 0.456 261 G N -1.242 107.105 108.800 -0.755 0.000 2.141 261 G HA2 -0.304 3.657 3.960 0.002 0.000 0.242 261 G HA3 -0.304 3.657 3.960 0.002 0.000 0.242 261 G C 0.118 174.710 174.900 -0.513 0.000 0.982 261 G CA -0.287 44.470 45.100 -0.570 0.000 0.662 261 G HN 0.158 nan 8.290 nan 0.000 0.527 262 F N 1.960 121.756 119.950 -0.257 0.000 2.541 262 F HA 0.550 5.079 4.527 0.002 0.000 0.351 262 F C 1.336 177.068 175.800 -0.113 0.000 1.209 262 F CA -0.263 57.598 58.000 -0.231 0.000 1.277 262 F CB 0.107 38.825 39.000 -0.469 0.000 1.632 262 F HN 0.920 nan 8.300 nan 0.000 0.619 263 G N 1.637 110.477 108.800 0.066 0.000 2.796 263 G HA2 -0.230 3.732 3.960 0.002 0.000 0.571 263 G HA3 -0.230 3.732 3.960 0.002 0.000 0.571 263 G C -0.435 174.500 174.900 0.059 0.000 1.370 263 G CA -1.150 43.990 45.100 0.067 0.000 0.856 263 G HN 0.420 nan 8.290 nan 0.000 0.538 264 N N -1.181 117.579 118.700 0.100 0.000 2.379 264 N HA 0.412 5.153 4.740 0.002 0.000 0.260 264 N C -0.091 175.538 175.510 0.198 0.000 1.254 264 N CA -0.406 52.715 53.050 0.118 0.000 0.958 264 N CB 0.260 38.810 38.487 0.105 0.000 1.208 264 N HN 0.551 nan 8.380 nan 0.000 0.532 265 Y N 1.088 121.409 120.300 0.036 0.000 2.632 265 Y HA 0.197 4.748 4.550 0.002 0.000 0.336 265 Y C -0.567 175.369 175.900 0.061 0.000 1.237 265 Y CA -0.334 57.789 58.100 0.038 0.000 1.595 265 Y CB -0.750 37.718 38.460 0.013 0.000 1.508 265 Y HN 0.339 nan 8.280 nan 0.000 0.480 266 E N 4.840 125.069 120.200 0.048 0.000 2.256 266 E HA 0.515 4.867 4.350 0.002 0.000 0.268 266 E C -1.483 175.174 176.600 0.096 0.000 0.877 266 E CA -0.839 55.561 56.400 -0.000 0.000 0.757 266 E CB 2.393 32.158 29.700 0.109 0.000 1.183 266 E HN 0.453 nan 8.360 nan 0.000 0.418 267 L N 2.026 123.231 121.223 -0.030 0.000 2.354 267 L HA 0.537 4.878 4.340 0.002 0.000 0.269 267 L C -0.112 176.743 176.870 -0.024 0.000 1.005 267 L CA -0.824 54.050 54.840 0.057 0.000 0.819 267 L CB 1.897 43.946 42.059 -0.018 0.000 1.311 267 L HN 0.282 nan 8.230 nan 0.000 0.423 268 R N 2.046 122.549 120.500 0.004 0.000 2.298 268 R HA 0.415 4.757 4.340 0.002 0.000 0.310 268 R C -0.694 175.575 176.300 -0.051 0.000 1.068 268 R CA -0.643 55.398 56.100 -0.099 0.000 0.957 268 R CB 0.705 30.933 30.300 -0.120 0.000 1.003 268 R HN 0.484 nan 8.270 nan 0.000 0.454 269 L N 5.720 126.900 121.223 -0.071 0.000 2.593 269 L HA -0.048 4.294 4.340 0.002 0.000 0.287 269 L C -0.877 175.971 176.870 -0.036 0.000 1.243 269 L CA -0.626 54.183 54.840 -0.052 0.000 0.890 269 L CB 0.363 42.388 42.059 -0.056 0.000 1.134 269 L HN 0.544 nan 8.230 nan 0.000 0.502 270 P HA 0.047 nan 4.420 nan 0.000 0.245 270 P C 0.229 177.512 177.300 -0.029 0.000 1.206 270 P CA 0.396 63.476 63.100 -0.032 0.000 0.781 270 P CB 0.303 31.984 31.700 -0.032 0.000 0.994 271 L N 0.768 121.978 121.223 -0.023 0.000 2.452 271 L HA 0.245 4.587 4.340 0.002 0.000 0.267 271 L C 0.705 177.550 176.870 -0.041 0.000 1.188 271 L CA -0.478 54.349 54.840 -0.021 0.000 0.821 271 L CB 0.765 42.825 42.059 0.001 0.000 1.102 271 L HN -0.169 nan 8.230 nan 0.000 0.470 272 V N -1.529 118.355 119.914 -0.050 0.000 3.078 272 V HA 0.624 4.746 4.120 0.002 0.000 0.311 272 V C -0.096 175.932 176.094 -0.111 0.000 1.138 272 V CA -0.920 61.331 62.300 -0.082 0.000 1.007 272 V CB 1.637 33.422 31.823 -0.063 0.000 1.045 272 V HN 0.807 nan 8.190 nan 0.000 0.432 273 S N 2.256 117.831 115.700 -0.208 0.000 2.603 273 S HA 0.620 5.092 4.470 0.002 0.000 0.268 273 S C -0.058 174.506 174.600 -0.060 0.000 1.317 273 S CA -0.578 57.432 58.200 -0.316 0.000 1.012 273 S CB 0.804 63.478 63.200 -0.876 0.000 0.926 273 S HN 0.803 nan 8.310 nan 0.000 0.539 274 L N 1.712 123.007 121.223 0.121 0.000 2.529 274 L HA 0.128 4.470 4.340 0.002 0.000 0.287 274 L C 0.894 177.827 176.870 0.105 0.000 1.241 274 L CA 0.723 55.646 54.840 0.137 0.000 0.857 274 L CB -0.689 41.490 42.059 0.200 0.000 1.113 274 L HN 0.788 nan 8.230 nan 0.000 0.504 275 E N 1.250 121.483 120.200 0.056 0.000 2.392 275 E HA -0.009 4.343 4.350 0.002 0.000 0.256 275 E C 0.631 177.263 176.600 0.054 0.000 1.145 275 E CA -0.337 56.088 56.400 0.042 0.000 0.929 275 E CB 0.444 30.155 29.700 0.019 0.000 0.998 275 E HN 0.509 nan 8.360 nan 0.000 0.442 276 D N 0.170 120.594 120.400 0.041 0.000 2.172 276 D HA -0.208 4.434 4.640 0.002 0.000 0.196 276 D C 1.937 178.242 176.300 0.008 0.000 0.999 276 D CA 2.133 56.153 54.000 0.033 0.000 0.856 276 D CB -0.548 40.265 40.800 0.021 0.000 0.934 276 D HN 0.606 nan 8.370 nan 0.000 0.453 277 T N -1.812 112.744 114.554 0.003 0.000 2.942 277 T HA -0.082 4.269 4.350 0.002 0.000 0.265 277 T C 1.391 176.080 174.700 -0.018 0.000 1.062 277 T CA 0.873 62.966 62.100 -0.010 0.000 1.139 277 T CB -0.121 68.742 68.868 -0.008 0.000 0.883 277 T HN -0.156 nan 8.240 nan 0.000 0.468 278 D N 1.339 121.736 120.400 -0.005 0.000 2.219 278 D HA 0.004 4.646 4.640 0.002 0.000 0.205 278 D C 2.241 178.522 176.300 -0.032 0.000 0.970 278 D CA 1.143 55.137 54.000 -0.010 0.000 0.851 278 D CB -0.707 40.099 40.800 0.009 0.000 0.943 278 D HN 0.393 nan 8.370 nan 0.000 0.488 279 T N 0.593 115.132 114.554 -0.024 0.000 2.746 279 T HA -0.114 4.237 4.350 0.002 0.000 0.267 279 T C 1.789 176.388 174.700 -0.167 0.000 1.039 279 T CA 1.112 63.154 62.100 -0.096 0.000 1.142 279 T CB 0.015 68.862 68.868 -0.035 0.000 0.866 279 T HN 0.189 nan 8.240 nan 0.000 0.444 280 K N 0.428 120.757 120.400 -0.119 0.000 2.031 280 K HA 0.037 4.359 4.320 0.002 0.000 0.205 280 K C 2.359 178.886 176.600 -0.122 0.000 1.049 280 K CA 0.709 56.913 56.287 -0.139 0.000 0.939 280 K CB -0.443 32.007 32.500 -0.084 0.000 0.717 280 K HN 0.094 nan 8.250 nan 0.000 0.438 281 V N 2.045 121.913 119.914 -0.078 0.000 2.282 281 V HA -0.263 3.859 4.120 0.002 0.000 0.249 281 V C 2.245 178.300 176.094 -0.065 0.000 1.057 281 V CA 1.643 63.910 62.300 -0.055 0.000 1.032 281 V CB -0.418 31.384 31.823 -0.034 0.000 0.645 281 V HN 0.266 nan 8.190 nan 0.000 0.447 282 L N 0.100 121.270 121.223 -0.087 0.000 2.046 282 L HA -0.136 4.205 4.340 0.002 0.000 0.208 282 L C 2.498 179.297 176.870 -0.118 0.000 1.077 282 L CA 1.900 56.685 54.840 -0.091 0.000 0.747 282 L CB -0.690 41.303 42.059 -0.110 0.000 0.896 282 L HN 0.176 nan 8.230 nan 0.000 0.432 283 R N -0.563 119.794 120.500 -0.240 0.000 2.148 283 R HA -0.098 4.244 4.340 0.002 0.000 0.227 283 R C 2.082 178.292 176.300 -0.150 0.000 1.103 283 R CA 1.466 57.328 56.100 -0.396 0.000 0.983 283 R CB -0.148 29.599 30.300 -0.923 0.000 0.874 283 R HN 0.536 nan 8.270 nan 0.000 0.451 284 E N -0.820 119.327 120.200 -0.089 0.000 2.158 284 E HA -0.062 4.289 4.350 0.002 0.000 0.191 284 E C 1.667 178.291 176.600 0.040 0.000 0.982 284 E CA 1.190 57.586 56.400 -0.007 0.000 0.823 284 E CB 0.154 29.840 29.700 -0.023 0.000 0.766 284 E HN 0.212 nan 8.360 nan 0.000 0.468 285 T N 0.700 115.274 114.554 0.033 0.000 2.746 285 T HA -0.211 4.140 4.350 0.002 0.000 0.267 285 T C 1.596 176.366 174.700 0.117 0.000 1.039 285 T CA 1.318 63.450 62.100 0.054 0.000 1.142 285 T CB -0.371 68.514 68.868 0.027 0.000 0.866 285 T HN 0.309 nan 8.240 nan 0.000 0.444 286 Y N 2.215 122.532 120.300 0.028 0.000 2.200 286 Y HA -0.143 4.409 4.550 0.002 0.000 0.290 286 Y C 2.044 178.052 175.900 0.181 0.000 1.137 286 Y CA 1.423 59.587 58.100 0.107 0.000 1.163 286 Y CB -0.308 38.198 38.460 0.076 0.000 0.988 286 Y HN 0.114 nan 8.280 nan 0.000 0.518 287 D N -0.510 119.973 120.400 0.139 0.000 2.144 287 D HA -0.153 4.489 4.640 0.002 0.000 0.199 287 D C 2.072 178.343 176.300 -0.049 0.000 0.984 287 D CA 1.895 55.915 54.000 0.033 0.000 0.834 287 D CB -0.461 40.432 40.800 0.154 0.000 0.955 287 D HN 0.403 nan 8.370 nan 0.000 0.465 288 T N 0.866 115.420 114.554 -0.000 0.000 2.684 288 T HA -0.175 4.176 4.350 0.002 0.000 0.267 288 T C 1.710 176.388 174.700 -0.036 0.000 1.036 288 T CA 0.821 62.915 62.100 -0.010 0.000 1.148 288 T CB -0.497 68.384 68.868 0.023 0.000 0.863 288 T HN 0.141 nan 8.240 nan 0.000 0.436 289 F N 2.448 122.310 119.950 -0.147 0.000 2.095 289 F HA -0.109 4.419 4.527 0.003 0.000 0.298 289 F C 2.115 177.797 175.800 -0.197 0.000 1.104 289 F CA 1.284 59.188 58.000 -0.160 0.000 1.232 289 F CB -0.186 38.713 39.000 -0.168 0.000 0.987 289 F HN -0.134 nan 8.300 nan 0.000 0.475 290 K N 1.278 121.428 120.400 -0.417 0.000 2.097 290 K HA -0.011 4.310 4.320 0.002 0.000 0.206 290 K C 1.354 177.766 176.600 -0.314 0.000 1.049 290 K CA 0.862 56.886 56.287 -0.439 0.000 0.933 290 K CB -1.344 30.930 32.500 -0.377 0.000 0.717 290 K HN 0.358 nan 8.250 nan 0.000 0.442 291 A N 0.000 122.689 122.820 -0.219 0.000 2.254 291 A HA 0.000 4.321 4.320 0.002 0.000 0.244 291 A CA 0.000 51.952 52.037 -0.142 0.000 0.836 291 A CB 0.000 18.948 19.000 -0.087 0.000 0.831 291 A HN 0.000 nan 8.150 nan 0.000 0.486